Entering Link 1 = C:\G09W\l1.exe PID= 2432. 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 06-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_opt_freq_QST2.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; ------------------------------------------------- Boat TS HF 3-21G optimisation frequency QST2 fail ------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.32177 3.89398 0.57013 C -2.41477 2.70655 0.01015 C -1.86591 1.43065 0.5998 C -0.77835 1.09203 -0.4553 C -0.96014 2.25363 -1.40107 C -0.06248 3.1905 -1.62173 H -2.71811 4.77432 0.10104 H -2.89776 2.60484 -0.94702 H -1.91148 2.29776 -1.90386 H 0.89746 3.18056 -1.13873 H -0.24748 4.00505 -2.29584 H -1.84702 4.03512 1.52384 H -2.61049 0.64316 0.66281 H -1.44861 1.57032 1.59129 H 0.21603 1.052 -0.02368 H -0.97292 0.13328 -0.92589 -------------------------------------------- Boat TS HF 3-21G optimisation frequency QST2 -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.61994 1.20029 -1.33828 C 1.43815 2.3619 -2.28405 C 2.33582 3.29877 -2.50472 C 0.07652 4.00224 -0.31285 C -0.01648 2.81482 -0.87284 C 0.53239 1.53892 -0.28318 H 1.42538 0.24155 -1.80887 H 0.48682 2.40603 -2.78685 H -0.49946 2.71311 -1.83 H 0.94968 1.67859 0.70831 H -0.21219 0.75143 -0.22017 H 2.61433 1.16027 -0.90666 H 2.15082 4.11332 -3.17883 H 3.29576 3.28883 -2.02171 H 0.55128 4.14339 0.64086 H -0.31981 4.88259 -0.78194 Iteration 1 RMS(Cart)= 0.08758876 RMS(Int)= 0.90676523 Iteration 2 RMS(Cart)= 0.05081978 RMS(Int)= 0.90287852 Iteration 3 RMS(Cart)= 0.04704284 RMS(Int)= 0.90234967 Iteration 4 RMS(Cart)= 0.04141402 RMS(Int)= 0.90426077 Iteration 5 RMS(Cart)= 0.03698668 RMS(Int)= 0.90782751 Iteration 6 RMS(Cart)= 0.03383520 RMS(Int)= 0.91183559 Iteration 7 RMS(Cart)= 0.03206628 RMS(Int)= 0.91482519 Iteration 8 RMS(Cart)= 0.00246636 RMS(Int)= 0.91616806 Iteration 9 RMS(Cart)= 0.00131756 RMS(Int)= 0.91668257 Iteration 10 RMS(Cart)= 0.00062077 RMS(Int)= 0.91688556 Iteration 11 RMS(Cart)= 0.00033390 RMS(Int)= 0.91697048 Iteration 12 RMS(Cart)= 0.00019689 RMS(Int)= 0.91700882 Iteration 13 RMS(Cart)= 0.00012145 RMS(Int)= 0.91702766 Iteration 14 RMS(Cart)= 0.00007631 RMS(Int)= 0.91703768 Iteration 15 RMS(Cart)= 0.00004828 RMS(Int)= 0.91704335 Iteration 16 RMS(Cart)= 0.00003063 RMS(Int)= 0.91704671 Iteration 17 RMS(Cart)= 0.00001946 RMS(Int)= 0.91704876 Iteration 18 RMS(Cart)= 0.00001236 RMS(Int)= 0.91705003 Iteration 19 RMS(Cart)= 0.00000786 RMS(Int)= 0.91705083 Iteration 20 RMS(Cart)= 0.00000500 RMS(Int)= 0.91705133 Iteration 21 RMS(Cart)= 0.00000318 RMS(Int)= 0.91705165 Iteration 22 RMS(Cart)= 0.00000202 RMS(Int)= 0.91705185 Iteration 23 RMS(Cart)= 0.00000128 RMS(Int)= 0.91705198 Iteration 24 RMS(Cart)= 0.00000082 RMS(Int)= 0.91705206 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.91705211 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.91705214 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.91705217 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91705218 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91705219 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91705219 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91705220 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91705220 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91705220 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6641 0.1822 0.1770 0.9715 2 6.0952 4.5505 -1.5806 -1.5447 0.9773 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8515 2.6740 -0.1822 -0.1775 0.9743 6 2.0351 2.0351 0.0000 0.0000 7 2.9341 4.4788 1.5806 1.5447 0.9773 8 2.0515 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.6740 -0.1822 -0.1775 0.9743 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0515 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6641 0.1822 0.1770 0.9715 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1192 1.4259 0.3131 0.3067 0.9796 18 2.1270 2.1147 -0.0796 -0.0123 0.1540 19 2.1262 2.0971 -0.0784 -0.0291 0.3715 20 1.7118 1.7304 0.1145 0.0186 0.1624 21 1.8989 1.8332 0.0307 -0.0657 -2.1406 22 2.0300 2.0291 -0.0751 -0.0009 0.0119 23 2.1784 2.1795 0.0000 0.0011 24 2.0887 2.0532 -0.0364 -0.0355 0.9769 25 2.0159 2.0505 0.0364 0.0346 0.9509 26 1.7453 1.4399 -0.3131 -0.3054 0.9754 27 1.9677 2.0859 0.0796 0.1182 1.4847 28 1.9695 2.0684 0.0784 0.0989 1.2618 29 1.9408 1.8995 -0.1145 -0.0414 0.3613 30 1.9603 2.0116 -0.0307 0.0513 -1.6708 31 1.8799 1.9089 0.0751 0.0290 0.3867 32 1.7453 1.4400 -0.3131 -0.3054 0.9754 33 1.9603 2.0116 -0.0307 0.0513 -1.6699 34 1.9408 1.8995 -0.1145 -0.0414 0.3613 35 1.9695 2.0684 0.0784 0.0989 1.2618 36 1.9677 2.0859 0.0796 0.1182 1.4847 37 1.8799 1.9089 0.0751 0.0290 0.3868 38 2.1784 2.1795 0.0000 0.0011 39 2.0160 2.0505 0.0364 0.0346 0.9509 40 2.0887 2.0532 -0.0364 -0.0355 0.9769 41 1.1192 1.4259 0.3131 0.3067 0.9796 42 1.8989 1.8332 0.0307 -0.0657 -2.1416 43 1.7118 1.7304 0.1145 0.0186 0.1625 44 2.1262 2.0971 -0.0784 -0.0291 0.3716 45 2.1270 2.1147 -0.0796 -0.0123 0.1540 46 2.0300 2.0291 -0.0751 -0.0009 0.0119 47 1.6732 1.8363 0.1640 0.1632 0.9951 48 -1.4498 -1.2971 0.1636 0.1527 0.9330 49 3.1261 -2.7764 -2.6729 -5.9026 2.2083 50 0.0032 0.3733 0.4684 0.3701 0.7902 51 -0.0185 0.0454 -0.0332 0.0638 -1.9214 52 -3.1414 -3.0881 3.1080 0.0533 0.0172 53 0.0000 0.0000 0.0000 0.0000 54 -2.0420 -2.0788 -0.0254 -0.0368 1.4527 55 2.1221 2.1016 -0.0199 -0.0205 1.0302 56 -2.1221 -2.1016 0.0199 0.0205 1.0302 57 2.1191 2.1028 -0.0054 -0.0163 58 0.0000 0.0000 0.0000 0.0000 59 2.0420 2.0788 0.0254 0.0368 1.4527 60 0.0000 0.0000 0.0000 0.0000 61 -2.1191 -2.1028 0.0054 0.0163 62 -2.0011 -1.8434 0.1639 0.1577 0.9617 63 2.2196 2.5647 -2.6729 0.3450 -0.1291 64 0.0849 0.1589 -0.0332 0.0740 -2.2254 65 1.1226 1.2900 0.1636 0.1675 1.0237 66 -0.9399 -0.5851 0.4684 0.3549 0.7576 67 -3.0746 -2.9908 3.1080 0.0838 0.0270 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0603 -0.0254 -0.0324 1.2767 70 -2.0822 -2.0716 -0.0199 0.0107 -0.5351 71 2.0822 2.0716 0.0199 -0.0107 -0.5348 72 -2.1082 -2.1513 -0.0054 -0.0430 73 0.0000 0.0000 0.0000 0.0000 74 -2.0927 -2.0603 0.0254 0.0324 1.2767 75 0.0000 0.0000 0.0000 0.0000 76 2.1082 2.1513 0.0054 0.0430 77 2.0011 1.8434 -0.1640 -0.1577 0.9617 78 -1.1225 -1.2900 -0.1636 -0.1675 1.0237 79 -0.0849 -0.1589 0.0332 -0.0740 -2.2272 80 3.0746 2.9908 -3.1080 -0.0838 0.0270 81 -2.2196 -2.5647 2.6729 -0.3451 -0.1291 82 0.9399 0.5851 -0.4684 -0.3549 0.7576 83 -1.6732 -1.8363 -0.1639 -0.1631 0.9951 84 0.0184 -0.0454 0.0332 -0.0638 -1.9199 85 -3.1261 2.7764 2.6729 5.9026 2.2083 86 1.4498 1.2971 -0.1636 -0.1527 0.9330 87 3.1414 3.0881 -3.1080 -0.0533 0.0172 88 -0.0032 -0.3733 -0.4684 -0.3701 0.7902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.408 3.2255 1.5526 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.415 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3701 1.5526 3.2255 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.415 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4098 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.6963 64.1249 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.1629 121.8655 112.7417 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1555 121.8234 112.8451 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1446 98.0787 111.2015 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.0346 108.8004 112.3188 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.2595 116.3109 107.7095 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8737 124.8135 124.813 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6376 119.6733 115.5056 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4872 115.5054 119.6735 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.5029 100.0 64.1238 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.5148 112.7415 121.8656 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.5094 112.8447 121.8234 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.8317 111.2023 98.0792 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.2563 112.318 108.8007 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.3732 107.7101 116.3109 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.5035 100.0 64.1249 estimate D2E/DX2 ! ! A17 A(3,4,15) 115.2565 112.3188 108.8004 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.8311 111.2015 98.0787 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.5096 112.8451 121.8234 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.5147 112.7417 121.8655 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.3729 107.7095 116.3109 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8736 124.813 124.8135 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4872 115.5056 119.6733 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6376 119.6735 115.5054 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.6956 64.1238 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.0344 108.8007 112.318 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1451 98.0792 111.2023 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.1552 121.8234 112.8447 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.163 121.8656 112.7415 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.2598 116.3109 107.7101 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2148 95.866 114.6557 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.3191 -83.0655 -64.3171 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.0787 179.1128 -127.1741 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.3874 0.1812 53.8532 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.6004 -1.0571 -4.8643 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.9335 -179.9887 176.163 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0001 0.0002 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.1077 -116.9977 -119.9026 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.4107 121.5867 119.3037 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.4105 -121.5862 -119.3036 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.4817 121.4159 120.7937 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0001 0.0003 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.1085 116.9985 119.9034 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0006 0.0006 0.0008 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.4809 -121.4151 -120.7929 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6207 -114.6538 -95.8672 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.9444 127.1751 -179.1137 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.1035 4.865 1.0558 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.9138 64.3177 83.0657 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -33.521 -53.8535 -0.1808 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.362 -176.1635 179.9887 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0001 0.0 0.0002 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0491 119.9034 116.9985 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.693 -119.3036 -121.5862 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6932 119.3037 121.5867 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.2578 -120.7929 -121.4151 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0001 0.0 0.0003 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0483 -119.9026 -116.9977 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0007 0.0008 0.0006 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.2587 120.7937 121.4159 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.621 114.6557 95.866 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.9136 -64.3171 -83.0655 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.1038 -4.8643 -1.0571 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 171.3616 176.163 -179.9887 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.9444 -127.1741 179.1128 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 33.521 53.8532 0.1812 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2145 -95.8672 -114.6538 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.6008 1.0558 4.865 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.0787 -179.1137 127.1751 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.3194 83.0657 64.3177 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 176.9332 179.9887 -176.1635 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.3873 -0.1808 -53.8535 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980976 3.914350 0.313437 2 6 0 -2.388964 2.598139 0.015716 3 6 0 -2.185537 1.478326 0.856482 4 6 0 -0.525417 0.961421 -0.754098 5 6 0 -0.987476 2.161767 -1.343950 6 6 0 -0.294246 3.389161 -1.322956 7 1 0 -2.434753 4.763679 -0.174429 8 1 0 -2.886300 2.429904 -0.924572 9 1 0 -1.943338 2.136308 -1.839396 10 1 0 0.643875 3.473265 -0.795114 11 1 0 -0.507676 4.163654 -2.043992 12 1 0 -1.435217 4.120634 1.221927 13 1 0 -2.916547 0.684152 0.870628 14 1 0 -1.819206 1.645805 1.858238 15 1 0 0.486280 0.927942 -0.378452 16 1 0 -0.768294 0.015258 -1.213523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409789 0.000000 3 C 2.504189 1.415010 0.000000 4 C 3.460935 2.596972 2.370054 0.000000 5 C 2.608739 2.000820 2.596988 1.415010 0.000000 6 C 2.408041 2.608755 3.460957 2.504188 1.409788 7 H 1.079484 2.174355 3.452309 4.294036 3.198802 8 H 2.134446 1.076934 2.137457 2.785547 1.962984 9 H 2.792407 1.962984 2.785562 2.137459 1.076934 10 H 2.883276 3.259050 3.835770 2.770972 2.163921 11 H 2.791100 3.198825 4.294061 3.452309 2.174355 12 H 1.079704 2.163925 2.770979 3.835758 3.259042 13 H 3.408803 2.161611 1.079484 2.904155 3.287707 14 H 2.749342 2.150919 1.079705 2.994423 3.348433 15 H 3.935059 3.348425 2.994426 1.079704 2.150922 16 H 4.359487 3.287685 2.904146 1.079484 2.161610 6 7 8 9 10 6 C 0.000000 7 H 2.791090 0.000000 8 H 2.792423 2.492612 0.000000 9 H 2.134444 3.149076 1.346209 0.000000 10 H 1.079705 3.395345 3.683408 3.093808 0.000000 11 H 1.079484 2.751168 3.149102 2.492613 1.833686 12 H 2.883279 1.833682 3.093811 3.683400 2.968192 13 H 4.359512 4.238727 2.504258 3.224922 4.819798 14 H 3.935072 3.772502 3.081806 3.732090 4.055448 15 H 2.749346 4.825654 3.732081 3.081809 2.584011 16 H 3.408800 5.138513 3.224897 2.504257 3.758604 11 12 13 14 15 11 H 0.000000 12 H 3.395352 0.000000 13 H 5.138541 3.758611 0.000000 14 H 4.825669 2.584013 1.761904 0.000000 15 H 3.772506 4.055446 3.633024 3.291409 0.000000 16 H 4.238726 4.819784 3.066936 3.633017 1.761900 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 1.203871 1.248131 -0.193738 2 6 0 1.000410 -0.001394 0.426582 3 6 0 1.185177 -1.255977 -0.201220 4 6 0 -1.184877 -1.256245 -0.201219 5 6 0 -1.000410 -0.001617 0.426582 6 6 0 -1.204170 1.247858 -0.193739 7 1 0 1.375328 2.140075 0.389635 8 1 0 0.673105 -0.002392 1.452573 9 1 0 -0.673104 -0.002534 1.452573 10 1 0 -1.484249 1.297045 -1.235324 11 1 0 -1.375840 2.139763 0.389631 12 1 0 1.483943 1.297393 -1.235320 13 1 0 1.533718 -2.095683 0.380759 14 1 0 1.645855 -1.280891 -1.177394 15 1 0 -1.645554 -1.281276 -1.177390 16 1 0 -1.533217 -2.096032 0.380764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3198192 3.9225417 2.3848549 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 228.6536785319 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) = -231.439027194 A.U. after 13 cycles Convg = 0.3993D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.17384 -11.17330 -11.17289 -11.17242 -11.17022 Alpha occ. eigenvalues -- -11.16933 -1.11069 -1.01812 -0.92969 -0.88076 Alpha occ. eigenvalues -- -0.81971 -0.71575 -0.66681 -0.61326 -0.60609 Alpha occ. eigenvalues -- -0.56926 -0.54335 -0.53271 -0.51105 -0.49265 Alpha occ. eigenvalues -- -0.45350 -0.27323 -0.24909 Alpha virt. eigenvalues -- 0.10660 0.11259 0.24259 0.29355 0.31178 Alpha virt. eigenvalues -- 0.32006 0.34957 0.35157 0.36107 0.36223 Alpha virt. eigenvalues -- 0.37420 0.39920 0.48430 0.50166 0.54264 Alpha virt. eigenvalues -- 0.57994 0.62551 0.82429 0.86018 0.95147 Alpha virt. eigenvalues -- 0.96844 0.97991 1.02006 1.03208 1.04143 Alpha virt. eigenvalues -- 1.04779 1.07718 1.11264 1.16953 1.21527 Alpha virt. eigenvalues -- 1.23144 1.26349 1.28307 1.31826 1.32274 Alpha virt. eigenvalues -- 1.35954 1.35994 1.37230 1.37382 1.38488 Alpha virt. eigenvalues -- 1.44853 1.45909 1.60693 1.62991 1.69754 Alpha virt. eigenvalues -- 1.78067 1.84337 2.07005 2.13444 2.38594 Alpha virt. eigenvalues -- 3.02467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286273 0.501375 -0.074753 -0.004557 -0.063472 -0.013411 2 C 0.501375 5.853910 0.434262 -0.061083 -0.499811 -0.063470 3 C -0.074753 0.434262 5.256314 0.076430 -0.061080 -0.004556 4 C -0.004557 -0.061083 0.076430 5.256321 0.434262 -0.074753 5 C -0.063472 -0.499811 -0.061080 0.434262 5.853909 0.501374 6 C -0.013411 -0.063470 -0.004556 -0.074753 0.501374 5.286269 7 H 0.391771 -0.048411 0.001933 -0.000030 0.000773 -0.001230 8 H -0.044335 0.419277 -0.044257 0.002319 -0.039133 0.001035 9 H 0.001034 -0.039134 0.002319 -0.044257 0.419277 -0.044335 10 H -0.001502 0.001137 0.000176 0.000608 -0.052077 0.395590 11 H -0.001230 0.000773 -0.000030 0.001933 -0.048411 0.391771 12 H 0.395590 -0.052077 0.000608 0.000176 0.001137 -0.001502 13 H 0.002249 -0.049240 0.390446 -0.002251 0.000513 -0.000014 14 H -0.000334 -0.053511 0.394031 -0.000472 0.001291 0.000129 15 H 0.000129 0.001291 -0.000472 0.394031 -0.053510 -0.000334 16 H -0.000014 0.000513 -0.002251 0.390446 -0.049240 0.002249 7 8 9 10 11 12 1 C 0.391771 -0.044335 0.001034 -0.001502 -0.001230 0.395590 2 C -0.048411 0.419277 -0.039134 0.001137 0.000773 -0.052077 3 C 0.001933 -0.044257 0.002319 0.000176 -0.000030 0.000608 4 C -0.000030 0.002319 -0.044257 0.000608 0.001933 0.000176 5 C 0.000773 -0.039133 0.419277 -0.052077 -0.048411 0.001137 6 C -0.001230 0.001035 -0.044335 0.395590 0.391771 -0.001502 7 H 0.460697 -0.000723 0.000098 0.000005 -0.000120 -0.022213 8 H -0.000723 0.481980 -0.020013 -0.000059 0.000098 0.001958 9 H 0.000098 -0.020013 0.481980 0.001958 -0.000723 -0.000059 10 H 0.000005 -0.000059 0.001958 0.462539 -0.022212 -0.000148 11 H -0.000120 0.000098 -0.000723 -0.022212 0.460696 0.000005 12 H -0.022213 0.001958 -0.000059 -0.000148 0.000005 0.462539 13 H -0.000052 -0.002161 0.000111 0.000001 0.000000 -0.000010 14 H 0.000031 0.002257 -0.000078 -0.000015 0.000001 0.001564 15 H 0.000001 -0.000078 0.002257 0.001564 0.000031 -0.000015 16 H 0.000000 0.000111 -0.002161 -0.000010 -0.000052 0.000001 13 14 15 16 1 C 0.002249 -0.000334 0.000129 -0.000014 2 C -0.049240 -0.053511 0.001291 0.000513 3 C 0.390446 0.394031 -0.000472 -0.002251 4 C -0.002251 -0.000472 0.394031 0.390446 5 C 0.000513 0.001291 -0.053510 -0.049240 6 C -0.000014 0.000129 -0.000334 0.002249 7 H -0.000052 0.000031 0.000001 0.000000 8 H -0.002161 0.002257 -0.000078 0.000111 9 H 0.000111 -0.000078 0.002257 -0.002161 10 H 0.000001 -0.000015 0.001564 -0.000010 11 H 0.000000 0.000001 0.000031 -0.000052 12 H -0.000010 0.001564 -0.000015 0.000001 13 H 0.479947 -0.031995 0.000007 -0.000122 14 H -0.031995 0.481710 -0.000144 0.000007 15 H 0.000007 -0.000144 0.481710 -0.031995 16 H -0.000122 0.000007 -0.031995 0.479948 Mulliken atomic charges: 1 1 C -0.374815 2 C -0.345802 3 C -0.369120 4 C -0.369124 5 C -0.345802 6 C -0.374812 7 H 0.217469 8 H 0.241725 9 H 0.241726 10 H 0.212445 11 H 0.217469 12 H 0.212445 13 H 0.212570 14 H 0.205527 15 H 0.205527 16 H 0.212570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055099 2 C -0.104077 3 C 0.048978 4 C 0.048973 5 C -0.104076 6 C 0.055102 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 591.9285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3303 Z= 0.3271 Tot= 0.4648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1243 YY= -36.9502 ZZ= -36.6952 XY= -0.0008 XZ= 0.0000 YZ= -0.3532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2011 YY= 1.9730 ZZ= 2.2281 XY= -0.0008 XZ= 0.0000 YZ= -0.3532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 3.3638 ZZZ= -0.0863 XYY= -0.0011 XXY= -3.0761 XXZ= -5.8709 XZZ= -0.0001 YZZ= 0.8885 YYZ= 2.8349 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.3461 YYYY= -330.6240 ZZZZ= -91.0330 XXXY= -0.0108 XXXZ= -0.0001 YYYX= 0.0026 YYYZ= -0.0466 ZZZX= 0.0002 ZZZY= -1.4562 XXYY= -104.6894 XXZZ= -75.0022 YYZZ= -71.6833 XXYZ= 0.1222 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.286536785319D+02 E-N=-9.952453402291D+02 KE= 2.310953719054D+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 -0.029139309 -0.052052609 0.005393188 2 6 -0.091544661 0.065243507 0.123756056 3 6 -0.005670794 0.026163826 -0.009226098 4 6 -0.000895485 0.024675246 -0.013859894 5 6 0.136035644 -0.005618191 -0.097032748 6 6 -0.011315441 -0.057602499 -0.011897409 7 1 0.009213887 -0.006398415 -0.007159835 8 1 -0.031391909 0.012651655 0.041169589 9 1 0.042471214 -0.010346638 -0.030489358 10 1 -0.005119068 -0.002061734 -0.000776141 11 1 -0.008598327 -0.000852151 0.010121369 12 1 -0.001464234 -0.003200359 -0.004320967 13 1 0.009378669 -0.004940838 -0.017294502 14 1 0.011575144 0.002713287 -0.007125274 15 1 -0.005736873 0.008104721 0.009670974 16 1 -0.017798456 0.003521191 0.009071052 ------------------------------------------------------------------- Cartesian Forces: Max 0.136035644 RMS 0.038726769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105636074 RMS 0.031600157 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 --- 0.00753 0.01808 0.01925 0.01925 0.03295 Eigenvalues --- 0.03338 0.03847 0.04300 0.05077 0.05090 Eigenvalues --- 0.05241 0.05399 0.05663 0.06060 0.07408 Eigenvalues --- 0.07561 0.07829 0.08176 0.08282 0.08699 Eigenvalues --- 0.08733 0.10241 0.10368 0.12379 0.15991 Eigenvalues --- 0.15999 0.17503 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36057 0.36057 Eigenvalues --- 0.36057 0.36367 0.36367 0.38780 0.41480 Eigenvalues --- 0.42593 0.437781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D30 D26 D11 1 0.23011 0.22332 0.22227 0.22227 0.22137 D15 D12 D27 D28 D23 1 0.22137 0.21942 0.21444 0.20145 0.20145 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06670 -0.06670 0.02102 0.05663 2 R2 -0.57884 0.57884 0.00000 0.01808 3 R3 0.00423 -0.00423 0.02493 0.01925 4 R4 0.00350 -0.00350 -0.00047 0.01925 5 R5 -0.06670 0.06670 0.00000 0.03295 6 R6 0.00000 0.00000 0.06420 0.03338 7 R7 0.57884 -0.57884 0.00000 0.03847 8 R8 -0.00423 0.00423 0.06492 0.04300 9 R9 -0.00350 0.00350 0.00435 0.05077 10 R10 -0.06670 0.06670 -0.00001 0.05090 11 R11 -0.00350 0.00350 0.00000 0.05241 12 R12 -0.00423 0.00423 0.00669 0.05399 13 R13 0.06669 -0.06669 0.00000 0.00753 14 R14 0.00000 0.00000 0.00385 0.06060 15 R15 0.00350 -0.00350 0.00000 0.07408 16 R16 0.00423 -0.00423 -0.01287 0.07561 17 A1 0.11300 -0.11300 -0.00494 0.07829 18 A2 -0.01612 0.01612 0.00000 0.08176 19 A3 -0.01596 0.01596 0.00240 0.08282 20 A4 0.03625 -0.03625 0.00000 0.08699 21 A5 0.00202 -0.00202 -0.00260 0.08733 22 A6 -0.01535 0.01535 0.00000 0.10241 23 A7 0.00026 -0.00026 -0.07456 0.10368 24 A8 -0.01337 0.01337 0.00000 0.12379 25 A9 0.01311 -0.01311 0.00100 0.15991 26 A10 -0.11290 0.11290 0.00000 0.15999 27 A11 0.03934 -0.03934 0.00000 0.17503 28 A12 0.03804 -0.03804 0.04957 0.21965 29 A13 -0.03914 0.03914 -0.00146 0.36028 30 A14 -0.00464 0.00464 -0.00256 0.36030 31 A15 0.03068 -0.03068 -0.00005 0.36030 32 A16 -0.11289 0.11289 -0.00256 0.36030 33 A17 -0.00464 0.00464 -0.00125 0.36054 34 A18 -0.03914 0.03914 -0.00305 0.36057 35 A19 0.03804 -0.03804 -0.00001 0.36057 36 A20 0.03934 -0.03934 -0.00305 0.36057 37 A21 0.03068 -0.03068 -0.01171 0.36367 38 A22 0.00026 -0.00026 -0.01171 0.36367 39 A23 0.01311 -0.01311 0.00000 0.38780 40 A24 -0.01337 0.01337 0.00000 0.41480 41 A25 0.11300 -0.11300 -0.00814 0.42593 42 A26 0.00202 -0.00202 -0.06500 0.43778 43 A27 0.03625 -0.03625 0.000001000.00000 44 A28 -0.01596 0.01596 0.000001000.00000 45 A29 -0.01612 0.01612 0.000001000.00000 46 A30 -0.01535 0.01535 0.000001000.00000 47 D1 0.05688 -0.05688 0.000001000.00000 48 D2 0.05635 -0.05635 0.000001000.00000 49 D3 0.16778 -0.16778 0.000001000.00000 50 D4 0.16725 -0.16725 0.000001000.00000 51 D5 -0.00935 0.00935 0.000001000.00000 52 D6 -0.00988 0.00988 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00899 0.00899 0.000001000.00000 55 D9 -0.00767 0.00767 0.000001000.00000 56 D10 0.00767 -0.00767 0.000001000.00000 57 D11 -0.00132 0.00132 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00899 -0.00899 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00132 -0.00132 0.000001000.00000 62 D16 0.05679 -0.05679 0.000001000.00000 63 D17 0.16256 -0.16256 0.000001000.00000 64 D18 -0.00518 0.00518 0.000001000.00000 65 D19 0.05721 -0.05721 0.000001000.00000 66 D20 0.16297 -0.16297 0.000001000.00000 67 D21 -0.00476 0.00476 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01067 0.01067 0.000001000.00000 70 D24 -0.00440 0.00440 0.000001000.00000 71 D25 0.00440 -0.00440 0.000001000.00000 72 D26 -0.00627 0.00627 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01067 -0.01067 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00627 -0.00627 0.000001000.00000 77 D31 -0.05680 0.05680 0.000001000.00000 78 D32 -0.05721 0.05721 0.000001000.00000 79 D33 0.00517 -0.00517 0.000001000.00000 80 D34 0.00476 -0.00476 0.000001000.00000 81 D35 -0.16256 0.16256 0.000001000.00000 82 D36 -0.16297 0.16297 0.000001000.00000 83 D37 -0.05687 0.05687 0.000001000.00000 84 D38 0.00936 -0.00936 0.000001000.00000 85 D39 -0.16777 0.16777 0.000001000.00000 86 D40 -0.05635 0.05635 0.000001000.00000 87 D41 0.00988 -0.00988 0.000001000.00000 88 D42 -0.16725 0.16725 0.000001000.00000 RFO step: Lambda0=6.357961885D-02 Lambda=-1.06643166D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03393685 RMS(Int)= 0.00314042 Iteration 2 RMS(Cart)= 0.00441262 RMS(Int)= 0.00026764 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00026763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66412 -0.08029 0.00000 0.01454 0.01454 2.67866 R2 4.55054 0.10564 0.00000 -0.16073 -0.16080 4.38973 R3 2.03993 -0.00567 0.00000 0.00076 0.00076 2.04069 R4 2.04034 -0.00499 0.00000 0.00060 0.00060 2.04094 R5 2.67398 -0.04699 0.00000 -0.02767 -0.02768 2.64630 R6 2.03511 -0.02343 0.00000 -0.00280 -0.00280 2.03231 R7 4.47875 0.07859 0.00000 0.22984 0.22991 4.70867 R8 2.03993 -0.00294 0.00000 -0.00180 -0.00180 2.03813 R9 2.04035 -0.00226 0.00000 -0.00147 -0.00147 2.03888 R10 2.67398 -0.04699 0.00000 -0.02767 -0.02768 2.64630 R11 2.04034 -0.00226 0.00000 -0.00147 -0.00147 2.03888 R12 2.03993 -0.00294 0.00000 -0.00180 -0.00180 2.03813 R13 2.66411 -0.08029 0.00000 0.01453 0.01454 2.67866 R14 2.03511 -0.02343 0.00000 -0.00280 -0.00280 2.03231 R15 2.04035 -0.00499 0.00000 0.00060 0.00060 2.04094 R16 2.03993 -0.00567 0.00000 0.00076 0.00076 2.04069 A1 1.42587 0.03548 0.00000 0.04952 0.04942 1.47529 A2 2.11469 -0.00277 0.00000 -0.00641 -0.00756 2.10713 A3 2.09711 -0.00495 0.00000 -0.00653 -0.00686 2.09025 A4 1.73040 0.01332 0.00000 0.01575 0.01607 1.74647 A5 1.83320 -0.04554 0.00000 -0.01049 -0.01044 1.82276 A6 2.02911 0.00626 0.00000 -0.00432 -0.00463 2.02448 A7 2.17946 0.04556 0.00000 0.00649 0.00649 2.18595 A8 2.05316 -0.02367 0.00000 -0.00799 -0.00800 2.04516 A9 2.05054 -0.02206 0.00000 0.00144 0.00142 2.05196 A10 1.43995 0.04244 0.00000 -0.02657 -0.02660 1.41334 A11 2.08593 -0.00830 0.00000 0.01186 0.01134 2.09727 A12 2.06838 -0.01096 0.00000 0.01040 0.00985 2.07823 A13 1.89947 0.00791 0.00000 -0.01206 -0.01194 1.88753 A14 2.01160 -0.04940 0.00000 -0.01414 -0.01397 1.99763 A15 1.90892 0.01651 0.00000 0.01381 0.01338 1.92230 A16 1.43996 0.04244 0.00000 -0.02657 -0.02660 1.41336 A17 2.01161 -0.04940 0.00000 -0.01414 -0.01397 1.99763 A18 1.89946 0.00791 0.00000 -0.01206 -0.01194 1.88752 A19 2.06838 -0.01096 0.00000 0.01040 0.00985 2.07823 A20 2.08592 -0.00830 0.00000 0.01186 0.01134 2.09727 A21 1.90892 0.01651 0.00000 0.01381 0.01338 1.92230 A22 2.17946 0.04556 0.00000 0.00649 0.00649 2.18595 A23 2.05054 -0.02206 0.00000 0.00144 0.00142 2.05196 A24 2.05316 -0.02367 0.00000 -0.00799 -0.00800 2.04516 A25 1.42586 0.03548 0.00000 0.04952 0.04942 1.47528 A26 1.83320 -0.04554 0.00000 -0.01049 -0.01044 1.82276 A27 1.73041 0.01332 0.00000 0.01575 0.01607 1.74648 A28 2.09710 -0.00495 0.00000 -0.00653 -0.00686 2.09024 A29 2.11469 -0.00277 0.00000 -0.00641 -0.00757 2.10713 A30 2.02912 0.00626 0.00000 -0.00432 -0.00463 2.02448 D1 1.83634 -0.06523 0.00000 -0.00189 -0.00193 1.83441 D2 -1.29711 -0.03877 0.00000 0.00698 0.00693 -1.29018 D3 -2.77645 -0.02833 0.00000 0.04650 0.04631 -2.73013 D4 0.37328 -0.00187 0.00000 0.05537 0.05518 0.42846 D5 0.04539 -0.03261 0.00000 -0.01775 -0.01767 0.02771 D6 -3.08807 -0.00616 0.00000 -0.00888 -0.00881 -3.09688 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07882 -0.00369 0.00000 -0.00462 -0.00436 -2.08319 D9 2.10156 -0.00023 0.00000 -0.00269 -0.00214 2.09942 D10 -2.10156 0.00023 0.00000 0.00269 0.00214 -2.09942 D11 2.10280 -0.00346 0.00000 -0.00193 -0.00222 2.10058 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07884 0.00369 0.00000 0.00462 0.00436 2.08320 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.10279 0.00346 0.00000 0.00193 0.00222 -2.10057 D16 -1.84343 0.06199 0.00000 0.04019 0.04012 -1.80331 D17 2.56466 0.02980 0.00000 0.06826 0.06844 2.63310 D18 0.15889 0.02719 0.00000 0.01085 0.01069 0.16957 D19 1.29004 0.03557 0.00000 0.03130 0.03119 1.32123 D20 -0.58505 0.00337 0.00000 0.05936 0.05950 -0.52555 D21 -2.99083 0.00076 0.00000 0.00195 0.00175 -2.98908 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06035 0.00249 0.00000 -0.00224 -0.00216 2.05818 D24 -2.07158 -0.00496 0.00000 -0.00368 -0.00372 -2.07530 D25 2.07159 0.00496 0.00000 0.00368 0.00372 2.07531 D26 -2.15126 0.00744 0.00000 0.00144 0.00156 -2.14970 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06033 -0.00249 0.00000 0.00224 0.00216 -2.05817 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.15127 -0.00744 0.00000 -0.00144 -0.00156 2.14971 D31 1.84343 -0.06199 0.00000 -0.04020 -0.04013 1.80331 D32 -1.29004 -0.03557 0.00000 -0.03130 -0.03119 -1.32122 D33 -0.15889 -0.02719 0.00000 -0.01085 -0.01069 -0.16958 D34 2.99082 -0.00076 0.00000 -0.00195 -0.00175 2.98907 D35 -2.56466 -0.02980 0.00000 -0.06826 -0.06844 -2.63311 D36 0.58505 -0.00337 0.00000 -0.05936 -0.05950 0.52555 D37 -1.83634 0.06523 0.00000 0.00189 0.00194 -1.83440 D38 -0.04539 0.03261 0.00000 0.01775 0.01768 -0.02772 D39 2.77645 0.02833 0.00000 -0.04649 -0.04631 2.73014 D40 1.29712 0.03877 0.00000 -0.00698 -0.00693 1.29019 D41 3.08807 0.00616 0.00000 0.00888 0.00881 3.09687 D42 -0.37328 0.00187 0.00000 -0.05537 -0.05518 -0.42846 Item Value Threshold Converged? Maximum Force 0.105636 0.000450 NO RMS Force 0.031600 0.000300 NO Maximum Displacement 0.091437 0.001800 NO RMS Displacement 0.037097 0.001200 NO Predicted change in Energy=-1.333563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946577 3.908949 0.288017 2 6 0 -2.408054 2.592616 0.035890 3 6 0 -2.233192 1.497351 0.890774 4 6 0 -0.487851 0.953910 -0.802485 5 6 0 -0.970314 2.144956 -1.358947 6 6 0 -0.319453 3.402319 -1.290550 7 1 0 -2.413683 4.758141 -0.188264 8 1 0 -2.920234 2.421319 -0.894127 9 1 0 -1.917612 2.109147 -1.866832 10 1 0 0.613641 3.494547 -0.754571 11 1 0 -0.522145 4.169182 -2.023350 12 1 0 -1.390684 4.118635 1.189935 13 1 0 -2.954548 0.695596 0.898882 14 1 0 -1.852775 1.664880 1.886416 15 1 0 0.518304 0.926593 -0.413910 16 1 0 -0.738612 0.005625 -1.250934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417485 0.000000 3 C 2.502253 1.400361 0.000000 4 C 3.471214 2.659964 2.491720 0.000000 5 C 2.603315 2.052575 2.659981 1.400361 0.000000 6 C 2.322947 2.603329 3.471236 2.502253 1.417483 7 H 1.079888 2.177103 3.439426 4.307931 3.206641 8 H 2.135068 1.075455 2.124058 2.842214 2.023517 9 H 2.807757 2.023518 2.842231 2.124059 1.075455 10 H 2.795252 3.250993 3.847131 2.769552 2.166929 11 H 2.727479 3.206662 4.307956 3.439427 2.177103 12 H 1.080019 2.166933 2.769558 3.847120 3.250987 13 H 3.422689 2.154553 1.078533 3.007652 3.337008 14 H 2.756724 2.143240 1.078928 3.098174 3.397292 15 H 3.932275 3.397282 3.098177 1.078927 2.143243 16 H 4.366175 3.336985 3.007645 1.078532 2.154551 6 7 8 9 10 6 C 0.000000 7 H 2.727470 0.000000 8 H 2.807771 2.493105 0.000000 9 H 2.135066 3.175035 1.431383 0.000000 10 H 1.080020 3.328974 3.695886 3.092523 0.000000 11 H 1.079888 2.700431 3.175059 2.493104 1.831650 12 H 2.795255 1.831646 3.092527 3.695879 2.861452 13 H 4.366199 4.240129 2.488812 3.274529 4.827009 14 H 3.932288 3.766587 3.072962 3.780007 4.050396 15 H 2.756729 4.829930 3.779995 3.072964 2.592205 16 H 3.422688 5.149906 3.274502 2.488810 3.774591 11 12 13 14 15 11 H 0.000000 12 H 3.328981 0.000000 13 H 5.149935 3.774597 0.000000 14 H 4.829946 2.592206 1.768796 0.000000 15 H 3.766592 4.050394 3.719878 3.385054 0.000000 16 H 4.240128 4.826996 3.163564 3.719872 1.768793 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 1.161372 1.253661 -0.188152 2 6 0 1.026288 -0.016725 0.425960 3 6 0 1.245961 -1.247101 -0.205648 4 6 0 -1.245759 -1.247288 -0.205648 5 6 0 -1.026287 -0.016875 0.425960 6 6 0 -1.161575 1.253488 -0.188154 7 1 0 1.350043 2.136069 0.405075 8 1 0 0.715692 -0.034162 1.455440 9 1 0 -0.715690 -0.034259 1.455440 10 1 0 -1.430829 1.318380 -1.232058 11 1 0 -1.350388 2.135867 0.405070 12 1 0 1.430623 1.318605 -1.232053 13 1 0 1.581952 -2.097535 0.366281 14 1 0 1.692628 -1.259945 -1.187692 15 1 0 -1.692426 -1.260211 -1.187690 16 1 0 -1.581612 -2.097774 0.366285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3262571 3.8417722 2.3573649 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 227.8646987829 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) = -231.461792024 A.U. after 13 cycles Convg = 0.4663D-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 0.006426408 -0.032828254 -0.012711478 2 6 -0.082961589 0.019573757 0.119041202 3 6 -0.030863943 0.051636542 -0.003011469 4 6 0.012332317 0.038185438 -0.044919696 5 6 0.117753670 -0.042923351 -0.075684593 6 6 -0.022011136 -0.023974174 0.014878998 7 1 0.005364968 -0.006909937 -0.004023002 8 1 -0.024826447 0.010371482 0.032185112 9 1 0.033344205 -0.007740859 -0.024249701 10 1 -0.004448244 -0.002688314 -0.002494818 11 1 -0.005840539 -0.003420733 0.006848732 12 1 -0.003279254 -0.003052941 -0.003627911 13 1 0.011975281 -0.007543729 -0.018321240 14 1 0.011974477 0.001817598 -0.006510081 15 1 -0.005417542 0.007233824 0.010363647 16 1 -0.019522632 0.002263652 0.012236298 ------------------------------------------------------------------- Cartesian Forces: Max 0.119041202 RMS 0.034734675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086393252 RMS 0.026601601 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 --- -0.15976 0.00739 0.01816 0.01925 0.02010 Eigenvalues --- 0.03287 0.03684 0.03969 0.04977 0.04985 Eigenvalues --- 0.05325 0.05440 0.05769 0.06042 0.07458 Eigenvalues --- 0.07557 0.07892 0.08042 0.08121 0.08536 Eigenvalues --- 0.08602 0.10239 0.11102 0.12297 0.15980 Eigenvalues --- 0.15998 0.17559 0.21829 0.36018 0.36030 Eigenvalues --- 0.36030 0.36030 0.36048 0.36055 0.36057 Eigenvalues --- 0.36057 0.36161 0.36367 0.37338 0.38886 Eigenvalues --- 0.41462 0.436951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D3 1 0.57191 -0.56989 0.17278 -0.17277 -0.17276 D39 D35 D17 D20 D36 1 0.17275 0.16971 -0.16970 -0.16946 0.16945 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06603 -0.06603 -0.02390 -0.15976 2 R2 -0.57191 0.57191 0.00000 0.00739 3 R3 0.00417 -0.00417 0.00000 0.01816 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06573 0.06573 -0.00605 0.02010 6 R6 0.00008 -0.00008 0.00000 0.03287 7 R7 0.56989 -0.56989 -0.01874 0.03684 8 R8 -0.00414 0.00414 0.00000 0.03969 9 R9 -0.00342 0.00342 -0.00911 0.04977 10 R10 -0.06573 0.06573 0.00005 0.04985 11 R11 -0.00342 0.00342 0.04406 0.05325 12 R12 -0.00414 0.00414 -0.00001 0.05440 13 R13 0.06603 -0.06603 0.04228 0.05769 14 R14 0.00008 -0.00008 -0.00158 0.06042 15 R15 0.00345 -0.00345 0.00000 0.07458 16 R16 0.00417 -0.00417 0.00665 0.07557 17 A1 0.11088 -0.11088 -0.00012 0.07892 18 A2 -0.02234 0.02234 0.00000 0.08042 19 A3 -0.01922 0.01922 -0.00352 0.08121 20 A4 0.04395 -0.04395 0.00316 0.08536 21 A5 0.01043 -0.01043 0.00000 0.08602 22 A6 -0.02037 0.02037 0.00000 0.10239 23 A7 -0.00035 0.00035 -0.07594 0.11102 24 A8 -0.01289 0.01289 0.00000 0.12297 25 A9 0.01324 -0.01324 0.00035 0.15980 26 A10 -0.11166 0.11166 0.00000 0.15998 27 A11 0.03648 -0.03648 0.00000 0.17559 28 A12 0.03570 -0.03570 0.04086 0.21829 29 A13 -0.04478 0.04478 -0.00335 0.36018 30 A14 -0.01100 0.01100 -0.00230 0.36030 31 A15 0.03439 -0.03439 -0.00002 0.36030 32 A16 -0.11166 0.11166 -0.00075 0.36030 33 A17 -0.01100 0.01100 -0.00191 0.36048 34 A18 -0.04478 0.04478 -0.00174 0.36055 35 A19 0.03570 -0.03570 0.00000 0.36057 36 A20 0.03648 -0.03648 -0.00001 0.36057 37 A21 0.03439 -0.03439 -0.00817 0.36161 38 A22 -0.00035 0.00035 0.00000 0.36367 39 A23 0.01324 -0.01324 -0.01704 0.37338 40 A24 -0.01289 0.01289 0.00000 0.38886 41 A25 0.11089 -0.11089 0.00000 0.41462 42 A26 0.01042 -0.01042 -0.05778 0.43695 43 A27 0.04395 -0.04395 0.000001000.00000 44 A28 -0.01922 0.01922 0.000001000.00000 45 A29 -0.02234 0.02234 0.000001000.00000 46 A30 -0.02037 0.02037 0.000001000.00000 47 D1 0.05639 -0.05639 0.000001000.00000 48 D2 0.05640 -0.05640 0.000001000.00000 49 D3 0.17276 -0.17276 0.000001000.00000 50 D4 0.17277 -0.17277 0.000001000.00000 51 D5 -0.01754 0.01754 0.000001000.00000 52 D6 -0.01753 0.01753 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00728 0.00728 0.000001000.00000 55 D9 -0.00642 0.00642 0.000001000.00000 56 D10 0.00642 -0.00642 0.000001000.00000 57 D11 -0.00086 0.00086 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00728 -0.00728 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00086 -0.00086 0.000001000.00000 62 D16 0.05546 -0.05546 0.000001000.00000 63 D17 0.16970 -0.16970 0.000001000.00000 64 D18 -0.01479 0.01479 0.000001000.00000 65 D19 0.05522 -0.05522 0.000001000.00000 66 D20 0.16946 -0.16946 0.000001000.00000 67 D21 -0.01503 0.01503 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00947 0.00947 0.000001000.00000 70 D24 -0.00638 0.00638 0.000001000.00000 71 D25 0.00638 -0.00638 0.000001000.00000 72 D26 -0.00309 0.00309 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00947 -0.00947 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00309 -0.00309 0.000001000.00000 77 D31 -0.05547 0.05547 0.000001000.00000 78 D32 -0.05522 0.05522 0.000001000.00000 79 D33 0.01478 -0.01478 0.000001000.00000 80 D34 0.01504 -0.01504 0.000001000.00000 81 D35 -0.16971 0.16971 0.000001000.00000 82 D36 -0.16945 0.16945 0.000001000.00000 83 D37 -0.05638 0.05638 0.000001000.00000 84 D38 0.01755 -0.01755 0.000001000.00000 85 D39 -0.17275 0.17275 0.000001000.00000 86 D40 -0.05640 0.05640 0.000001000.00000 87 D41 0.01752 -0.01752 0.000001000.00000 88 D42 -0.17278 0.17278 0.000001000.00000 RFO step: Lambda0=3.498920427D-03 Lambda=-7.65982381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.06942512 RMS(Int)= 0.00282210 Iteration 2 RMS(Cart)= 0.00379989 RMS(Int)= 0.00044422 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00044419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67866 -0.04681 0.00000 -0.03192 -0.03192 2.64674 R2 4.38973 0.06521 0.00000 0.21540 0.21544 4.60517 R3 2.04069 -0.00598 0.00000 -0.00447 -0.00447 2.03622 R4 2.04094 -0.00531 0.00000 -0.00395 -0.00395 2.03699 R5 2.64630 -0.06732 0.00000 -0.03334 -0.03334 2.61296 R6 2.03231 -0.01766 0.00000 -0.01144 -0.01144 2.02088 R7 4.70867 0.08639 0.00000 0.10170 0.10166 4.81033 R8 2.03813 -0.00254 0.00000 -0.00124 -0.00124 2.03689 R9 2.03888 -0.00150 0.00000 -0.00060 -0.00060 2.03828 R10 2.64630 -0.06731 0.00000 -0.03334 -0.03334 2.61296 R11 2.03888 -0.00150 0.00000 -0.00060 -0.00060 2.03828 R12 2.03813 -0.00254 0.00000 -0.00124 -0.00124 2.03689 R13 2.67866 -0.04681 0.00000 -0.03192 -0.03192 2.64673 R14 2.03231 -0.01766 0.00000 -0.01144 -0.01144 2.02088 R15 2.04094 -0.00531 0.00000 -0.00395 -0.00395 2.03699 R16 2.04069 -0.00598 0.00000 -0.00447 -0.00447 2.03622 A1 1.47529 0.03486 0.00000 0.04284 0.04214 1.51743 A2 2.10713 -0.00403 0.00000 -0.00290 -0.00328 2.10385 A3 2.09025 -0.00508 0.00000 -0.00539 -0.00468 2.08556 A4 1.74647 0.00973 0.00000 0.00708 0.00742 1.75389 A5 1.82276 -0.03750 0.00000 -0.04905 -0.04892 1.77384 A6 2.02448 0.00599 0.00000 0.00746 0.00724 2.03171 A7 2.18595 0.03443 0.00000 0.02551 0.02535 2.21129 A8 2.04516 -0.01679 0.00000 -0.01058 -0.01096 2.03420 A9 2.05196 -0.01796 0.00000 -0.01559 -0.01595 2.03601 A10 1.41334 0.02919 0.00000 0.06463 0.06402 1.47736 A11 2.09727 -0.00448 0.00000 -0.00902 -0.00989 2.08739 A12 2.07823 -0.00707 0.00000 -0.01324 -0.01183 2.06639 A13 1.88753 0.00647 0.00000 0.00965 0.00998 1.89752 A14 1.99763 -0.04219 0.00000 -0.06167 -0.06168 1.93595 A15 1.92230 0.01411 0.00000 0.01285 0.01239 1.93469 A16 1.41336 0.02919 0.00000 0.06463 0.06401 1.47737 A17 1.99763 -0.04219 0.00000 -0.06167 -0.06168 1.93595 A18 1.88752 0.00647 0.00000 0.00965 0.00998 1.89751 A19 2.07823 -0.00707 0.00000 -0.01324 -0.01183 2.06640 A20 2.09727 -0.00448 0.00000 -0.00902 -0.00988 2.08738 A21 1.92230 0.01411 0.00000 0.01285 0.01239 1.93469 A22 2.18595 0.03443 0.00000 0.02551 0.02535 2.21129 A23 2.05196 -0.01796 0.00000 -0.01558 -0.01595 2.03601 A24 2.04516 -0.01680 0.00000 -0.01059 -0.01096 2.03420 A25 1.47528 0.03486 0.00000 0.04284 0.04214 1.51742 A26 1.82276 -0.03750 0.00000 -0.04905 -0.04892 1.77383 A27 1.74648 0.00973 0.00000 0.00708 0.00741 1.75390 A28 2.09024 -0.00508 0.00000 -0.00539 -0.00468 2.08556 A29 2.10713 -0.00403 0.00000 -0.00290 -0.00328 2.10385 A30 2.02448 0.00599 0.00000 0.00746 0.00723 2.03172 D1 1.83441 -0.05316 0.00000 -0.10639 -0.10663 1.72778 D2 -1.29018 -0.02928 0.00000 -0.05881 -0.05881 -1.34899 D3 -2.73013 -0.02136 0.00000 -0.07299 -0.07330 -2.80343 D4 0.42846 0.00253 0.00000 -0.02541 -0.02548 0.40298 D5 0.02771 -0.02945 0.00000 -0.07386 -0.07391 -0.04619 D6 -3.09688 -0.00557 0.00000 -0.02628 -0.02609 -3.12297 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08319 -0.00186 0.00000 -0.00307 -0.00242 -2.08560 D9 2.09942 0.00105 0.00000 0.00341 0.00383 2.10325 D10 -2.09942 -0.00105 0.00000 -0.00341 -0.00383 -2.10324 D11 2.10058 -0.00291 0.00000 -0.00648 -0.00625 2.09433 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08320 0.00186 0.00000 0.00307 0.00242 2.08562 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.10057 0.00291 0.00000 0.00648 0.00625 -2.09432 D16 -1.80331 0.05513 0.00000 0.09527 0.09542 -1.70789 D17 2.63310 0.03132 0.00000 0.04797 0.04831 2.68142 D18 0.16957 0.02199 0.00000 0.05843 0.05844 0.22801 D19 1.32123 0.03118 0.00000 0.04756 0.04760 1.36882 D20 -0.52555 0.00737 0.00000 0.00027 0.00049 -0.52505 D21 -2.98908 -0.00196 0.00000 0.01073 0.01062 -2.97846 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05818 0.00220 0.00000 0.00947 0.00819 2.06637 D24 -2.07530 -0.00365 0.00000 -0.00903 -0.00992 -2.08522 D25 2.07531 0.00365 0.00000 0.00903 0.00992 2.08523 D26 -2.14970 0.00586 0.00000 0.01850 0.01811 -2.13159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05817 -0.00220 0.00000 -0.00947 -0.00819 -2.06636 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.14971 -0.00586 0.00000 -0.01851 -0.01811 2.13160 D31 1.80331 -0.05513 0.00000 -0.09527 -0.09541 1.70789 D32 -1.32122 -0.03118 0.00000 -0.04757 -0.04760 -1.36882 D33 -0.16958 -0.02199 0.00000 -0.05843 -0.05844 -0.22802 D34 2.98907 0.00196 0.00000 -0.01073 -0.01062 2.97845 D35 -2.63311 -0.03132 0.00000 -0.04797 -0.04831 -2.68142 D36 0.52555 -0.00737 0.00000 -0.00027 -0.00049 0.52505 D37 -1.83440 0.05316 0.00000 0.10639 0.10662 -1.72778 D38 -0.02772 0.02945 0.00000 0.07385 0.07390 0.04619 D39 2.73014 0.02136 0.00000 0.07299 0.07330 2.80343 D40 1.29019 0.02928 0.00000 0.05881 0.05880 1.34899 D41 3.09687 0.00557 0.00000 0.02628 0.02609 3.12296 D42 -0.42846 -0.00253 0.00000 0.02541 0.02548 -0.40298 Item Value Threshold Converged? Maximum Force 0.086393 0.000450 NO RMS Force 0.026602 0.000300 NO Maximum Displacement 0.269972 0.001800 NO RMS Displacement 0.071183 0.001200 NO Predicted change in Energy=-8.834607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991017 3.914160 0.324420 2 6 0 -2.489127 2.621867 0.115797 3 6 0 -2.255929 1.509335 0.903072 4 6 0 -0.472907 0.954162 -0.826744 5 6 0 -0.886824 2.122968 -1.438691 6 6 0 -0.284036 3.382665 -1.331618 7 1 0 -2.460229 4.763963 -0.143267 8 1 0 -3.063097 2.468574 -0.773404 9 1 0 -1.790921 2.072471 -2.007619 10 1 0 0.619918 3.491105 -0.754519 11 1 0 -0.478400 4.146891 -2.065946 12 1 0 -1.391570 4.117423 1.196935 13 1 0 -2.979086 0.710301 0.923172 14 1 0 -1.815856 1.653419 1.877225 15 1 0 0.506745 0.930227 -0.376070 16 1 0 -0.711454 0.004234 -1.276798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400592 0.000000 3 C 2.487609 1.382719 0.000000 4 C 3.520146 2.781145 2.545515 0.000000 5 C 2.745209 2.287512 2.781160 1.382720 0.000000 6 C 2.436952 2.745223 3.520166 2.487609 1.400591 7 H 1.077523 2.157898 3.424787 4.350997 3.335953 8 H 2.108149 1.069401 2.093379 3.000896 2.301786 9 H 2.978298 2.301786 3.000912 2.093381 1.069401 10 H 2.856583 3.343528 3.865942 2.763252 2.147129 11 H 2.838314 3.335974 4.351020 3.424788 2.157898 12 H 1.077931 2.147132 2.763258 3.865932 3.343523 13 H 3.405803 2.132135 1.077876 3.066367 3.457107 14 H 2.748242 2.119862 1.078610 3.099019 3.475468 15 H 3.953904 3.475461 3.099021 1.078609 2.119865 16 H 4.414601 3.457086 3.066360 1.077876 2.132134 6 7 8 9 10 6 C 0.000000 7 H 2.838306 0.000000 8 H 2.978312 2.455470 0.000000 9 H 2.108147 3.341842 1.816209 0.000000 10 H 1.077931 3.388377 3.822372 3.065114 0.000000 11 H 1.077523 2.829332 3.341866 2.455469 1.831993 12 H 2.856585 1.831990 3.065117 3.822364 2.871677 13 H 4.414624 4.223586 2.444781 3.443367 4.847715 14 H 3.953915 3.764716 3.040712 3.907459 4.029412 15 H 2.748246 4.853314 3.907449 3.040714 2.591163 16 H 3.405802 5.195972 3.443342 2.444781 3.768765 11 12 13 14 15 11 H 0.000000 12 H 3.388383 0.000000 13 H 5.195999 3.768770 0.000000 14 H 4.853328 2.591163 1.775611 0.000000 15 H 3.764720 4.029411 3.726582 3.315844 0.000000 16 H 4.223585 4.847703 3.237368 3.726577 1.775608 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 1.218434 1.245561 -0.187211 2 6 0 1.143756 -0.013167 0.422450 3 6 0 1.272799 -1.241425 -0.199356 4 6 0 -1.272715 -1.241496 -0.199355 5 6 0 -1.143756 -0.013228 0.422449 6 6 0 -1.218518 1.245492 -0.187214 7 1 0 1.414594 2.127548 0.399880 8 1 0 0.908104 -0.025887 1.465486 9 1 0 -0.908105 -0.025929 1.465487 10 1 0 -1.435879 1.312757 -1.240857 11 1 0 -1.414738 2.127469 0.399873 12 1 0 1.435797 1.312848 -1.240852 13 1 0 1.618755 -2.090970 0.366686 14 1 0 1.657963 -1.268545 -1.206487 15 1 0 -1.657881 -1.268649 -1.206483 16 1 0 -1.618613 -2.091063 0.366691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3598431 3.5189753 2.2415350 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 224.6629668566 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) = -231.524444674 A.U. after 13 cycles Convg = 0.2680D-08 -V/T = 2.0022 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 0.005767154 -0.030250352 -0.009483385 2 6 -0.039757593 0.021607708 0.060431007 3 6 -0.013463541 0.028517349 0.003985669 4 6 0.012255136 0.020508244 -0.020966874 5 6 0.063387560 -0.010509758 -0.039635985 6 6 -0.018162678 -0.022799506 0.013733819 7 1 0.006162553 -0.004907334 -0.004808852 8 1 -0.011994007 0.003678651 0.006987773 9 1 0.007551779 -0.002407535 -0.011974667 10 1 -0.002703104 -0.000393494 -0.001673858 11 1 -0.005961940 -0.001131994 0.006954222 12 1 -0.001763950 -0.000686476 -0.002584244 13 1 0.010668700 -0.006856337 -0.016204905 14 1 0.011028287 -0.000717689 -0.005966082 15 1 -0.005692150 0.004489350 0.010255971 16 1 -0.017322205 0.001859173 0.010950392 ------------------------------------------------------------------- Cartesian Forces: Max 0.063387560 RMS 0.018963753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033039679 RMS 0.012140855 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 --- -0.17744 0.00678 0.01822 0.01931 0.02048 Eigenvalues --- 0.02816 0.03268 0.04367 0.05060 0.05419 Eigenvalues --- 0.05627 0.05742 0.06019 0.07081 0.07350 Eigenvalues --- 0.07877 0.07879 0.08002 0.08199 0.08210 Eigenvalues --- 0.08459 0.10202 0.12239 0.15925 0.15968 Eigenvalues --- 0.16140 0.17765 0.32163 0.36018 0.36030 Eigenvalues --- 0.36030 0.36030 0.36050 0.36055 0.36057 Eigenvalues --- 0.36057 0.36367 0.36687 0.39214 0.39632 Eigenvalues --- 0.41626 0.494871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D42 1 0.57556 -0.57306 -0.17105 0.17104 0.17040 D4 D35 D17 D20 D36 1 -0.17040 0.16674 -0.16673 -0.16654 0.16654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06624 -0.06624 -0.01014 -0.17744 2 R2 -0.57556 0.57556 0.00000 0.00678 3 R3 0.00420 -0.00420 0.00000 0.01822 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06584 0.06584 0.00058 0.02048 6 R6 0.00009 -0.00009 -0.01869 0.02816 7 R7 0.57306 -0.57306 0.00000 0.03268 8 R8 -0.00416 0.00416 0.00000 0.04367 9 R9 -0.00344 0.00344 0.01080 0.05060 10 R10 -0.06584 0.06584 0.00000 0.05419 11 R11 -0.00344 0.00344 0.00000 0.05627 12 R12 -0.00416 0.00416 0.00273 0.05742 13 R13 0.06624 -0.06624 0.00242 0.06019 14 R14 0.00009 -0.00009 0.00175 0.07081 15 R15 0.00348 -0.00348 0.00000 0.07350 16 R16 0.00420 -0.00420 0.00003 0.07877 17 A1 0.11097 -0.11097 -0.00560 0.07879 18 A2 -0.02524 0.02524 0.00196 0.08002 19 A3 -0.01738 0.01738 -0.00334 0.08199 20 A4 0.04387 -0.04387 0.00000 0.08210 21 A5 0.00811 -0.00811 -0.00956 0.08459 22 A6 -0.01873 0.01873 0.00000 0.10202 23 A7 -0.00039 0.00039 0.00000 0.12239 24 A8 -0.01272 0.01272 0.00810 0.15925 25 A9 0.01313 -0.01313 0.00000 0.15968 26 A10 -0.11174 0.11174 -0.01896 0.16140 27 A11 0.04121 -0.04121 0.00000 0.17765 28 A12 0.03402 -0.03402 0.01489 0.32163 29 A13 -0.04540 0.04540 -0.00265 0.36018 30 A14 -0.00890 0.00890 -0.00121 0.36030 31 A15 0.03271 -0.03271 -0.00001 0.36030 32 A16 -0.11174 0.11174 -0.00010 0.36030 33 A17 -0.00890 0.00890 -0.00236 0.36050 34 A18 -0.04540 0.04540 0.00020 0.36055 35 A19 0.03402 -0.03402 0.00000 0.36057 36 A20 0.04121 -0.04121 0.00000 0.36057 37 A21 0.03271 -0.03271 0.00000 0.36367 38 A22 -0.00039 0.00039 0.00342 0.36687 39 A23 0.01313 -0.01313 0.00000 0.39214 40 A24 -0.01273 0.01273 -0.00472 0.39632 41 A25 0.11097 -0.11097 0.00000 0.41626 42 A26 0.00810 -0.00810 -0.04361 0.49487 43 A27 0.04387 -0.04387 0.000001000.00000 44 A28 -0.01738 0.01738 0.000001000.00000 45 A29 -0.02524 0.02524 0.000001000.00000 46 A30 -0.01872 0.01872 0.000001000.00000 47 D1 0.05594 -0.05594 0.000001000.00000 48 D2 0.05529 -0.05529 0.000001000.00000 49 D3 0.17105 -0.17105 0.000001000.00000 50 D4 0.17040 -0.17040 0.000001000.00000 51 D5 -0.01518 0.01518 0.000001000.00000 52 D6 -0.01583 0.01583 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00557 0.00557 0.000001000.00000 55 D9 -0.00327 0.00327 0.000001000.00000 56 D10 0.00327 -0.00327 0.000001000.00000 57 D11 -0.00229 0.00229 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00557 -0.00557 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00229 -0.00229 0.000001000.00000 62 D16 0.05468 -0.05468 0.000001000.00000 63 D17 0.16673 -0.16673 0.000001000.00000 64 D18 -0.01252 0.01252 0.000001000.00000 65 D19 0.05450 -0.05450 0.000001000.00000 66 D20 0.16654 -0.16654 0.000001000.00000 67 D21 -0.01271 0.01271 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00721 0.00721 0.000001000.00000 70 D24 -0.00226 0.00226 0.000001000.00000 71 D25 0.00226 -0.00226 0.000001000.00000 72 D26 -0.00495 0.00495 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00721 -0.00721 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00495 -0.00495 0.000001000.00000 77 D31 -0.05469 0.05469 0.000001000.00000 78 D32 -0.05450 0.05450 0.000001000.00000 79 D33 0.01252 -0.01252 0.000001000.00000 80 D34 0.01271 -0.01271 0.000001000.00000 81 D35 -0.16674 0.16674 0.000001000.00000 82 D36 -0.16654 0.16654 0.000001000.00000 83 D37 -0.05593 0.05593 0.000001000.00000 84 D38 0.01518 -0.01518 0.000001000.00000 85 D39 -0.17104 0.17104 0.000001000.00000 86 D40 -0.05529 0.05529 0.000001000.00000 87 D41 0.01583 -0.01583 0.000001000.00000 88 D42 -0.17040 0.17040 0.000001000.00000 RFO step: Lambda0=5.772129521D-04 Lambda=-1.77637960D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06017878 RMS(Int)= 0.00338125 Iteration 2 RMS(Cart)= 0.00348809 RMS(Int)= 0.00139711 Iteration 3 RMS(Cart)= 0.00001744 RMS(Int)= 0.00139706 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00139706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64674 -0.03304 0.00000 -0.03079 -0.03079 2.61595 R2 4.60517 0.02003 0.00000 0.00825 0.00824 4.61342 R3 2.03622 -0.00447 0.00000 -0.00706 -0.00706 2.02917 R4 2.03699 -0.00320 0.00000 -0.00425 -0.00425 2.03274 R5 2.61296 -0.02839 0.00000 -0.01691 -0.01691 2.59605 R6 2.02088 0.00010 0.00000 0.01796 0.01796 2.03883 R7 4.81033 0.02758 0.00000 -0.09155 -0.09154 4.71879 R8 2.03689 -0.00238 0.00000 -0.00360 -0.00360 2.03329 R9 2.03828 -0.00098 0.00000 -0.00071 -0.00071 2.03756 R10 2.61296 -0.02839 0.00000 -0.01691 -0.01691 2.59605 R11 2.03828 -0.00098 0.00000 -0.00071 -0.00071 2.03756 R12 2.03689 -0.00238 0.00000 -0.00360 -0.00360 2.03329 R13 2.64673 -0.03304 0.00000 -0.03079 -0.03079 2.61594 R14 2.02088 0.00010 0.00000 0.01796 0.01796 2.03883 R15 2.03699 -0.00320 0.00000 -0.00425 -0.00425 2.03274 R16 2.03622 -0.00447 0.00000 -0.00706 -0.00706 2.02917 A1 1.51743 0.01390 0.00000 0.03740 0.04073 1.55816 A2 2.10385 -0.00178 0.00000 0.00209 0.00224 2.10609 A3 2.08556 -0.00109 0.00000 0.00417 0.00396 2.08952 A4 1.75389 0.00237 0.00000 -0.04696 -0.04850 1.70539 A5 1.77384 -0.01640 0.00000 -0.02203 -0.02328 1.75055 A6 2.03171 0.00274 0.00000 0.00556 0.00476 2.03647 A7 2.21129 0.00302 0.00000 -0.05263 -0.05421 2.15709 A8 2.03420 -0.00256 0.00000 0.02137 0.02008 2.05428 A9 2.03601 -0.00119 0.00000 0.02596 0.02452 2.06053 A10 1.47736 0.01233 0.00000 0.05721 0.06040 1.53776 A11 2.08739 -0.00126 0.00000 0.01119 0.01165 2.09903 A12 2.06639 -0.00116 0.00000 0.01509 0.01572 2.08212 A13 1.89752 -0.00219 0.00000 -0.06604 -0.06894 1.82858 A14 1.93595 -0.02207 0.00000 -0.07376 -0.07527 1.86068 A15 1.93469 0.00937 0.00000 0.02784 0.02318 1.95787 A16 1.47737 0.01233 0.00000 0.05720 0.06039 1.53776 A17 1.93595 -0.02207 0.00000 -0.07376 -0.07527 1.86068 A18 1.89751 -0.00219 0.00000 -0.06604 -0.06894 1.82857 A19 2.06640 -0.00116 0.00000 0.01509 0.01572 2.08212 A20 2.08738 -0.00126 0.00000 0.01119 0.01165 2.09903 A21 1.93469 0.00937 0.00000 0.02785 0.02319 1.95787 A22 2.21129 0.00302 0.00000 -0.05263 -0.05421 2.15709 A23 2.03601 -0.00119 0.00000 0.02596 0.02452 2.06053 A24 2.03420 -0.00256 0.00000 0.02138 0.02009 2.05428 A25 1.51742 0.01390 0.00000 0.03741 0.04074 1.55815 A26 1.77383 -0.01640 0.00000 -0.02202 -0.02328 1.75055 A27 1.75390 0.00237 0.00000 -0.04697 -0.04850 1.70539 A28 2.08556 -0.00109 0.00000 0.00418 0.00396 2.08952 A29 2.10385 -0.00178 0.00000 0.00209 0.00224 2.10609 A30 2.03172 0.00274 0.00000 0.00555 0.00475 2.03647 D1 1.72778 -0.02561 0.00000 -0.10962 -0.10892 1.61887 D2 -1.34899 -0.01146 0.00000 -0.00929 -0.00946 -1.35845 D3 -2.80343 -0.01475 0.00000 -0.14203 -0.14102 -2.94445 D4 0.40298 -0.00060 0.00000 -0.04170 -0.04156 0.36142 D5 -0.04619 -0.01455 0.00000 -0.10573 -0.10575 -0.15194 D6 -3.12297 -0.00040 0.00000 -0.00540 -0.00629 -3.12925 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08560 -0.00085 0.00000 -0.01078 -0.01068 -2.09628 D9 2.10325 0.00085 0.00000 0.00677 0.00632 2.10957 D10 -2.10324 -0.00085 0.00000 -0.00677 -0.00632 -2.10956 D11 2.09433 -0.00170 0.00000 -0.01755 -0.01700 2.07734 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08562 0.00085 0.00000 0.01077 0.01068 2.09629 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.09432 0.00170 0.00000 0.01755 0.01700 -2.07733 D16 -1.70789 0.02639 0.00000 0.10140 0.09996 -1.60793 D17 2.68142 0.02204 0.00000 0.14409 0.14336 2.82478 D18 0.22801 0.00776 0.00000 0.04985 0.04940 0.27742 D19 1.36882 0.01218 0.00000 0.00083 0.00001 1.36883 D20 -0.52505 0.00783 0.00000 0.04352 0.04342 -0.48164 D21 -2.97846 -0.00644 0.00000 -0.05072 -0.05054 -3.02900 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06637 0.00128 0.00000 0.03080 0.02925 2.09562 D24 -2.08522 -0.00263 0.00000 -0.02555 -0.02402 -2.10924 D25 2.08523 0.00263 0.00000 0.02555 0.02402 2.10925 D26 -2.13159 0.00390 0.00000 0.05636 0.05327 -2.07832 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06636 -0.00128 0.00000 -0.03081 -0.02925 -2.09561 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.13160 -0.00390 0.00000 -0.05636 -0.05327 2.07833 D31 1.70789 -0.02639 0.00000 -0.10140 -0.09996 1.60794 D32 -1.36882 -0.01218 0.00000 -0.00083 -0.00001 -1.36883 D33 -0.22802 -0.00776 0.00000 -0.04985 -0.04940 -0.27742 D34 2.97845 0.00644 0.00000 0.05072 0.05054 3.02900 D35 -2.68142 -0.02204 0.00000 -0.14409 -0.14336 -2.82478 D36 0.52505 -0.00783 0.00000 -0.04352 -0.04342 0.48164 D37 -1.72778 0.02561 0.00000 0.10962 0.10892 -1.61886 D38 0.04619 0.01455 0.00000 0.10573 0.10574 0.15193 D39 2.80343 0.01475 0.00000 0.14202 0.14101 2.94444 D40 1.34899 0.01146 0.00000 0.00929 0.00946 1.35845 D41 3.12296 0.00040 0.00000 0.00540 0.00629 3.12925 D42 -0.40298 0.00060 0.00000 0.04169 0.04156 -0.36142 Item Value Threshold Converged? Maximum Force 0.033040 0.000450 NO RMS Force 0.012141 0.000300 NO Maximum Displacement 0.187843 0.001800 NO RMS Displacement 0.061590 0.001200 NO Predicted change in Energy=-2.756956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996507 3.890155 0.329677 2 6 0 -2.556040 2.640078 0.128401 3 6 0 -2.236819 1.534659 0.878999 4 6 0 -0.487728 0.990048 -0.817899 5 6 0 -0.870515 2.115261 -1.506825 6 6 0 -0.286470 3.357705 -1.329324 7 1 0 -2.403471 4.757056 -0.156004 8 1 0 -3.160171 2.497161 -0.754002 9 1 0 -1.765534 2.062921 -2.107021 10 1 0 0.600401 3.449008 -0.727484 11 1 0 -0.491575 4.161757 -2.010835 12 1 0 -1.379062 4.065355 1.192901 13 1 0 -2.887738 0.677945 0.886670 14 1 0 -1.724519 1.665015 1.818753 15 1 0 0.456334 0.985959 -0.297024 16 1 0 -0.754378 0.013683 -1.183035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384299 0.000000 3 C 2.430610 1.373772 0.000000 4 C 3.464674 2.809981 2.497075 0.000000 5 C 2.791209 2.406324 2.809990 1.373772 0.000000 6 C 2.441314 2.791218 3.464686 2.430609 1.384298 7 H 1.073790 2.141439 3.388635 4.277678 3.339724 8 H 2.113979 1.078904 2.108478 3.068782 2.440311 9 H 3.054444 2.440311 3.068791 2.108478 1.078904 10 H 2.838333 3.368981 3.780918 2.690481 2.133037 11 H 2.795816 3.339738 4.277693 3.388635 2.141440 12 H 1.075680 2.133039 2.690484 3.780914 3.368977 13 H 3.379767 2.129545 1.075971 2.960239 3.444399 14 H 2.691203 2.121194 1.078231 2.989509 3.462876 15 H 3.852731 3.462874 2.989511 1.078231 2.121196 16 H 4.342604 3.444386 2.960233 1.075971 2.129544 6 7 8 9 10 6 C 0.000000 7 H 2.795810 0.000000 8 H 3.054453 2.457096 0.000000 9 H 2.113979 3.387004 1.991039 0.000000 10 H 1.075681 3.325782 3.879255 3.069529 0.000000 11 H 1.073789 2.729491 3.387021 2.457099 1.829594 12 H 2.838335 1.829592 3.069530 3.879251 2.825958 13 H 4.342619 4.238022 2.464868 3.484205 4.738291 14 H 3.852736 3.731134 3.061476 3.946100 3.882166 15 H 2.691205 4.734928 3.946096 3.061476 2.504528 16 H 3.379766 5.125806 3.484188 2.464865 3.720808 11 12 13 14 15 11 H 0.000000 12 H 3.325785 0.000000 13 H 5.125824 3.720811 0.000000 14 H 4.734936 2.504529 1.787782 0.000000 15 H 3.731136 3.882169 3.560734 3.113478 0.000000 16 H 4.238022 4.738285 3.045676 3.560730 1.787781 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 1.220635 1.216415 -0.198852 2 6 0 1.203162 -0.005941 0.450627 3 6 0 1.248559 -1.214033 -0.201832 4 6 0 -1.248516 -1.214069 -0.201830 5 6 0 -1.203161 -0.005974 0.450627 6 6 0 -1.220679 1.216379 -0.198855 7 1 0 1.364707 2.127096 0.351536 8 1 0 0.995519 -0.008430 1.509358 9 1 0 -0.995519 -0.008454 1.509359 10 1 0 -1.412999 1.255618 -1.256476 11 1 0 -1.364785 2.127057 0.351530 12 1 0 1.412959 1.255666 -1.256472 13 1 0 1.522876 -2.107922 0.330545 14 1 0 1.556759 -1.244636 -1.234624 15 1 0 -1.556719 -1.244688 -1.234620 16 1 0 -1.522800 -2.107966 0.330552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4576094 3.4766965 2.2712372 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 225.3060903418 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) = -231.554295743 A.U. after 12 cycles Convg = 0.7216D-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 0.002644929 -0.017291680 -0.012817645 2 6 -0.022480086 0.019275482 0.037429812 3 6 -0.006190319 0.004735954 0.001224828 4 6 0.002497047 0.002029860 -0.007203811 5 6 0.041101670 -0.000522137 -0.024254528 6 6 -0.017436339 -0.011039547 0.006664915 7 1 0.003856845 -0.001740068 -0.003085592 8 1 -0.005797285 0.002984197 0.010194167 9 1 0.010508051 -0.002092706 -0.005624554 10 1 -0.001663936 0.000292582 -0.000672205 11 1 -0.003397009 0.000518584 0.003951837 12 1 -0.000581466 -0.000044752 -0.001722056 13 1 0.007481156 -0.004111892 -0.011791174 14 1 0.007324760 0.000471942 -0.006101024 15 1 -0.005526689 0.004473885 0.006367243 16 1 -0.012341330 0.002060295 0.007439787 ------------------------------------------------------------------- Cartesian Forces: Max 0.041101670 RMS 0.011709362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018943113 RMS 0.007809934 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 --- -0.22440 0.00645 0.01244 0.01815 0.01968 Eigenvalues --- 0.02233 0.03483 0.04494 0.05430 0.05758 Eigenvalues --- 0.05760 0.05898 0.06381 0.07312 0.07384 Eigenvalues --- 0.07787 0.07826 0.07950 0.08059 0.08325 Eigenvalues --- 0.08545 0.09942 0.12616 0.15767 0.15805 Eigenvalues --- 0.16212 0.17606 0.32173 0.36024 0.36030 Eigenvalues --- 0.36030 0.36033 0.36054 0.36057 0.36057 Eigenvalues --- 0.36061 0.36367 0.38661 0.39313 0.41080 Eigenvalues --- 0.41504 0.492851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.57596 -0.54804 0.18027 0.18027 -0.17722 R5 D35 D17 D36 D20 1 -0.17722 -0.14696 0.14696 -0.13562 0.13562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06557 0.18027 -0.00168 -0.22440 2 R2 -0.57253 -0.54804 0.00000 0.00645 3 R3 0.00410 -0.00142 -0.03443 0.01244 4 R4 0.00340 -0.00147 0.00000 0.01815 5 R5 -0.06652 -0.17722 0.00000 0.01968 6 R6 0.00003 0.01951 0.01222 0.02233 7 R7 0.57478 0.57596 0.00000 0.03483 8 R8 -0.00423 -0.00244 0.00000 0.04494 9 R9 -0.00348 0.00082 -0.01728 0.05430 10 R10 -0.06653 -0.17722 0.00000 0.05758 11 R11 -0.00348 0.00082 0.00279 0.05760 12 R12 -0.00423 -0.00244 0.00000 0.05898 13 R13 0.06556 0.18027 -0.00090 0.06381 14 R14 0.00003 0.01951 0.00000 0.07312 15 R15 0.00340 -0.00147 0.00401 0.07384 16 R16 0.00410 -0.00142 0.00987 0.07787 17 A1 0.11165 0.10721 0.00000 0.07826 18 A2 -0.02278 -0.01654 0.00000 0.07950 19 A3 -0.01630 -0.02445 0.00148 0.08059 20 A4 0.04052 -0.00276 -0.00362 0.08325 21 A5 0.00789 0.02938 -0.00485 0.08545 22 A6 -0.01585 -0.00513 0.00000 0.09942 23 A7 -0.00020 -0.04535 0.00000 0.12616 24 A8 -0.01290 0.02349 0.00000 0.15767 25 A9 0.01293 0.01994 0.00452 0.15805 26 A10 -0.10970 -0.11165 -0.02283 0.16212 27 A11 0.03700 0.03433 0.00000 0.17606 28 A12 0.02890 0.03423 0.02100 0.32173 29 A13 -0.04202 -0.02375 -0.00309 0.36024 30 A14 -0.01060 -0.00028 -0.00001 0.36030 31 A15 0.02641 0.00984 -0.00002 0.36030 32 A16 -0.10970 -0.11165 -0.00057 0.36033 33 A17 -0.01061 -0.00029 -0.00087 0.36054 34 A18 -0.04202 -0.02375 -0.00001 0.36057 35 A19 0.02890 0.03423 -0.00001 0.36057 36 A20 0.03700 0.03433 -0.00237 0.36061 37 A21 0.02641 0.00985 0.00000 0.36367 38 A22 -0.00019 -0.04535 -0.01426 0.38661 39 A23 0.01293 0.01994 0.00000 0.39313 40 A24 -0.01290 0.02349 -0.00790 0.41080 41 A25 0.11165 0.10721 0.00000 0.41504 42 A26 0.00789 0.02938 -0.04802 0.49285 43 A27 0.04052 -0.00276 0.000001000.00000 44 A28 -0.01630 -0.02445 0.000001000.00000 45 A29 -0.02278 -0.01655 0.000001000.00000 46 A30 -0.01585 -0.00513 0.000001000.00000 47 D1 0.05747 0.06075 0.000001000.00000 48 D2 0.05749 0.07233 0.000001000.00000 49 D3 0.16969 0.12036 0.000001000.00000 50 D4 0.16970 0.13194 0.000001000.00000 51 D5 -0.01472 -0.03287 0.000001000.00000 52 D6 -0.01471 -0.02129 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00672 0.00055 0.000001000.00000 55 D9 -0.00359 -0.00081 0.000001000.00000 56 D10 0.00358 0.00081 0.000001000.00000 57 D11 -0.00313 0.00136 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00672 -0.00055 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00313 -0.00136 0.000001000.00000 62 D16 0.06114 0.05712 0.000001000.00000 63 D17 0.17075 0.14696 0.000001000.00000 64 D18 -0.01039 -0.00283 0.000001000.00000 65 D19 0.05886 0.04579 0.000001000.00000 66 D20 0.16846 0.13562 0.000001000.00000 67 D21 -0.01268 -0.01416 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00673 -0.00037 0.000001000.00000 70 D24 -0.00199 -0.00083 0.000001000.00000 71 D25 0.00200 0.00083 0.000001000.00000 72 D26 -0.00474 0.00046 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00673 0.00037 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00474 -0.00047 0.000001000.00000 77 D31 -0.06115 -0.05713 0.000001000.00000 78 D32 -0.05886 -0.04579 0.000001000.00000 79 D33 0.01039 0.00282 0.000001000.00000 80 D34 0.01268 0.01416 0.000001000.00000 81 D35 -0.17076 -0.14696 0.000001000.00000 82 D36 -0.16846 -0.13562 0.000001000.00000 83 D37 -0.05746 -0.06075 0.000001000.00000 84 D38 0.01473 0.03287 0.000001000.00000 85 D39 -0.16968 -0.12036 0.000001000.00000 86 D40 -0.05749 -0.07233 0.000001000.00000 87 D41 0.01471 0.02129 0.000001000.00000 88 D42 -0.16971 -0.13194 0.000001000.00000 RFO step: Lambda0=1.252559920D-05 Lambda=-3.89751041D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.07378560 RMS(Int)= 0.00367682 Iteration 2 RMS(Cart)= 0.00429451 RMS(Int)= 0.00143235 Iteration 3 RMS(Cart)= 0.00001918 RMS(Int)= 0.00143227 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61595 -0.01753 0.00000 -0.00860 -0.00859 2.60736 R2 4.61342 0.01017 0.00000 -0.10325 -0.10297 4.51045 R3 2.02917 -0.00147 0.00000 -0.00164 -0.00164 2.02752 R4 2.03274 -0.00172 0.00000 -0.00342 -0.00342 2.02932 R5 2.59605 -0.00830 0.00000 0.00242 0.00241 2.59846 R6 2.03883 -0.00549 0.00000 -0.00589 -0.00589 2.03294 R7 4.71879 0.00945 0.00000 -0.14411 -0.14440 4.57439 R8 2.03329 -0.00134 0.00000 -0.00319 -0.00319 2.03010 R9 2.03756 -0.00178 0.00000 -0.00583 -0.00583 2.03173 R10 2.59605 -0.00830 0.00000 0.00242 0.00241 2.59846 R11 2.03756 -0.00178 0.00000 -0.00583 -0.00583 2.03173 R12 2.03329 -0.00134 0.00000 -0.00319 -0.00319 2.03010 R13 2.61594 -0.01753 0.00000 -0.00860 -0.00859 2.60736 R14 2.03883 -0.00549 0.00000 -0.00589 -0.00589 2.03294 R15 2.03274 -0.00172 0.00000 -0.00343 -0.00343 2.02932 R16 2.02917 -0.00147 0.00000 -0.00164 -0.00164 2.02752 A1 1.55816 0.01015 0.00000 0.06138 0.06334 1.62150 A2 2.10609 -0.00052 0.00000 0.00819 0.00821 2.11430 A3 2.08952 -0.00073 0.00000 -0.00461 -0.00394 2.08559 A4 1.70539 0.00236 0.00000 -0.02303 -0.02450 1.68089 A5 1.75055 -0.01269 0.00000 -0.04845 -0.04907 1.70149 A6 2.03647 0.00120 0.00000 -0.00039 -0.00132 2.03515 A7 2.15709 0.00569 0.00000 -0.02582 -0.02680 2.13029 A8 2.05428 -0.00352 0.00000 0.00903 0.00780 2.06209 A9 2.06053 -0.00346 0.00000 0.00460 0.00341 2.06394 A10 1.53776 0.01036 0.00000 0.06983 0.07160 1.60936 A11 2.09903 -0.00065 0.00000 0.01357 0.01427 2.11331 A12 2.08212 -0.00123 0.00000 0.00174 0.00300 2.08512 A13 1.82858 -0.00233 0.00000 -0.06536 -0.06735 1.76123 A14 1.86068 -0.01676 0.00000 -0.10018 -0.10136 1.75932 A15 1.95787 0.00623 0.00000 0.03606 0.03006 1.98793 A16 1.53776 0.01035 0.00000 0.06982 0.07159 1.60936 A17 1.86068 -0.01676 0.00000 -0.10018 -0.10136 1.75932 A18 1.82857 -0.00233 0.00000 -0.06536 -0.06734 1.76123 A19 2.08212 -0.00123 0.00000 0.00174 0.00300 2.08512 A20 2.09903 -0.00065 0.00000 0.01357 0.01428 2.11331 A21 1.95787 0.00623 0.00000 0.03606 0.03006 1.98793 A22 2.15709 0.00569 0.00000 -0.02582 -0.02680 2.13029 A23 2.06053 -0.00346 0.00000 0.00460 0.00341 2.06394 A24 2.05428 -0.00352 0.00000 0.00903 0.00780 2.06209 A25 1.55815 0.01015 0.00000 0.06138 0.06335 1.62150 A26 1.75055 -0.01269 0.00000 -0.04845 -0.04907 1.70149 A27 1.70539 0.00236 0.00000 -0.02303 -0.02450 1.68089 A28 2.08952 -0.00073 0.00000 -0.00461 -0.00394 2.08559 A29 2.10609 -0.00052 0.00000 0.00819 0.00821 2.11431 A30 2.03647 0.00120 0.00000 -0.00040 -0.00133 2.03515 D1 1.61887 -0.01894 0.00000 -0.12589 -0.12547 1.49339 D2 -1.35845 -0.00920 0.00000 -0.03841 -0.03834 -1.39679 D3 -2.94445 -0.01016 0.00000 -0.11540 -0.11467 -3.05912 D4 0.36142 -0.00042 0.00000 -0.02792 -0.02754 0.33388 D5 -0.15194 -0.01009 0.00000 -0.10500 -0.10505 -0.25699 D6 -3.12925 -0.00034 0.00000 -0.01752 -0.01792 3.13601 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09628 -0.00016 0.00000 -0.00334 -0.00262 -2.09890 D9 2.10957 0.00115 0.00000 0.01597 0.01579 2.12536 D10 -2.10956 -0.00115 0.00000 -0.01598 -0.01579 -2.12536 D11 2.07734 -0.00132 0.00000 -0.01932 -0.01841 2.05893 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09629 0.00016 0.00000 0.00334 0.00261 2.09890 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.07733 0.00132 0.00000 0.01932 0.01841 -2.05892 D16 -1.60793 0.01877 0.00000 0.12176 0.12124 -1.48669 D17 2.82478 0.01538 0.00000 0.15440 0.15397 2.97875 D18 0.27742 0.00521 0.00000 0.04664 0.04619 0.32360 D19 1.36883 0.00899 0.00000 0.03436 0.03441 1.40324 D20 -0.48164 0.00560 0.00000 0.06700 0.06714 -0.41450 D21 -3.02900 -0.00457 0.00000 -0.04075 -0.04065 -3.06965 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09562 -0.00017 0.00000 0.01108 0.00868 2.10430 D24 -2.10924 -0.00202 0.00000 -0.02641 -0.02443 -2.13367 D25 2.10925 0.00202 0.00000 0.02641 0.02443 2.13368 D26 -2.07832 0.00185 0.00000 0.03750 0.03311 -2.04521 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09561 0.00017 0.00000 -0.01109 -0.00868 -2.10429 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07833 -0.00185 0.00000 -0.03750 -0.03311 2.04522 D31 1.60794 -0.01877 0.00000 -0.12176 -0.12125 1.48669 D32 -1.36883 -0.00899 0.00000 -0.03436 -0.03441 -1.40324 D33 -0.27742 -0.00521 0.00000 -0.04664 -0.04618 -0.32361 D34 3.02900 0.00457 0.00000 0.04076 0.04065 3.06965 D35 -2.82478 -0.01538 0.00000 -0.15440 -0.15397 -2.97875 D36 0.48164 -0.00560 0.00000 -0.06700 -0.06714 0.41450 D37 -1.61886 0.01894 0.00000 0.12588 0.12547 -1.49339 D38 0.15193 0.01009 0.00000 0.10500 0.10505 0.25699 D39 2.94444 0.01016 0.00000 0.11540 0.11467 3.05911 D40 1.35845 0.00920 0.00000 0.03840 0.03834 1.39679 D41 3.12925 0.00034 0.00000 0.01752 0.01792 -3.13601 D42 -0.36142 0.00042 0.00000 0.02792 0.02754 -0.33388 Item Value Threshold Converged? Maximum Force 0.018943 0.000450 NO RMS Force 0.007810 0.000300 NO Maximum Displacement 0.217122 0.001800 NO RMS Displacement 0.074421 0.001200 NO Predicted change in Energy=-2.314305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.982145 3.875541 0.309082 2 6 0 -2.611117 2.657232 0.154683 3 6 0 -2.213005 1.537508 0.846408 4 6 0 -0.517436 1.009559 -0.798564 5 6 0 -0.841284 2.106161 -1.562334 6 6 0 -0.310275 3.354972 -1.312891 7 1 0 -2.350904 4.756307 -0.180227 8 1 0 -3.269557 2.528977 -0.686340 9 1 0 -1.693448 2.038227 -2.215414 10 1 0 0.543628 3.447286 -0.668283 11 1 0 -0.513884 4.184319 -1.962418 12 1 0 -1.324291 4.028904 1.143889 13 1 0 -2.799552 0.637635 0.829867 14 1 0 -1.609623 1.647998 1.729391 15 1 0 0.368216 1.032153 -0.189428 16 1 0 -0.819116 0.020987 -1.091475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379754 0.000000 3 C 2.410065 1.375048 0.000000 4 C 3.403837 2.829665 2.420664 0.000000 5 C 2.816819 2.526685 2.829668 1.375048 0.000000 6 C 2.386826 2.816822 3.403840 2.410065 1.379754 7 H 1.072920 2.141494 3.381370 4.216879 3.348500 8 H 2.112233 1.075785 2.109177 3.145695 2.615846 9 H 3.135626 2.615845 3.145697 2.109177 1.075785 10 H 2.741929 3.354680 3.679751 2.661831 2.125071 11 H 2.722287 3.348507 4.216885 3.381371 2.141495 12 H 1.073868 2.125072 2.661834 3.679753 3.354680 13 H 3.379853 2.137792 1.074282 2.828103 3.422573 14 H 2.667957 2.121614 1.075145 2.826841 3.411115 15 H 3.722575 3.411117 2.826843 1.075145 2.121615 16 H 4.262838 3.422567 2.828100 1.074282 2.137791 6 7 8 9 10 6 C 0.000000 7 H 2.722285 0.000000 8 H 3.135631 2.461925 0.000000 9 H 2.112234 3.458641 2.250116 0.000000 10 H 1.073868 3.214040 3.922244 3.063261 0.000000 11 H 1.072920 2.622597 3.458650 2.461927 1.826563 12 H 2.741930 1.826562 3.063262 3.922243 2.666715 13 H 4.262843 4.264392 2.469203 3.529711 4.616865 14 H 3.722572 3.722597 3.060598 3.964945 3.690903 15 H 2.667960 4.611185 3.964946 3.060598 2.468388 16 H 3.379853 5.059645 3.529704 2.469201 3.711562 11 12 13 14 15 11 H 0.000000 12 H 3.214040 0.000000 13 H 5.059654 3.711565 0.000000 14 H 4.611184 2.468388 1.801640 0.000000 15 H 3.722599 3.690912 3.351024 2.823646 0.000000 16 H 4.264392 4.616866 2.827354 3.351022 1.801640 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 1.193406 1.205540 -0.202156 2 6 0 1.263343 -0.001241 0.463061 3 6 0 1.210338 -1.204465 -0.200414 4 6 0 -1.210326 -1.204476 -0.200411 5 6 0 -1.263342 -0.001251 0.463061 6 6 0 -1.193419 1.205529 -0.202158 7 1 0 1.311286 2.134979 0.320723 8 1 0 1.125059 -0.001428 1.529921 9 1 0 -1.125058 -0.001435 1.529921 10 1 0 -1.333363 1.231412 -1.266554 11 1 0 -1.311311 2.134969 0.320718 12 1 0 1.333352 1.231429 -1.266551 13 1 0 1.413690 -2.128167 0.309004 14 1 0 1.411827 -1.235689 -1.256048 15 1 0 -1.411819 -1.235707 -1.256045 16 1 0 -1.413665 -2.128178 0.309010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4817262 3.5118540 2.3030462 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 225.9763428360 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) = -231.577112413 A.U. after 12 cycles Convg = 0.9845D-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 0.002818935 -0.010778876 -0.014000354 2 6 -0.007476091 0.011434655 0.027046204 3 6 -0.000621198 -0.001079890 -0.005785404 4 6 -0.005849447 0.000547469 -0.000713473 5 6 0.029101773 0.000045536 -0.008440118 6 6 -0.016568923 -0.004742508 0.004809269 7 1 0.001190831 -0.001055950 -0.000995630 8 1 -0.005078011 0.001918217 0.005794871 9 1 0.006007694 -0.001533496 -0.004960014 10 1 -0.000294844 0.000890818 -0.000147613 11 1 -0.001248280 -0.000296554 0.001370653 12 1 0.000126232 0.000759473 -0.000556019 13 1 0.003509177 -0.001180660 -0.007078655 14 1 0.004240881 0.000384661 -0.003174251 15 1 -0.002824929 0.002585006 0.003680813 16 1 -0.007033801 0.002102098 0.003149722 ------------------------------------------------------------------- Cartesian Forces: Max 0.029101773 RMS 0.007726610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012707928 RMS 0.004903076 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 --- -0.22376 0.00623 0.01568 0.01748 0.02011 Eigenvalues --- 0.02400 0.03709 0.04718 0.05621 0.05843 Eigenvalues --- 0.05868 0.06158 0.06664 0.07261 0.07475 Eigenvalues --- 0.07647 0.07798 0.07850 0.07914 0.08589 Eigenvalues --- 0.08972 0.09458 0.13333 0.15462 0.15512 Eigenvalues --- 0.16138 0.17843 0.32003 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36054 0.36057 0.36057 Eigenvalues --- 0.36060 0.36367 0.38627 0.39346 0.41100 Eigenvalues --- 0.41455 0.490001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.58370 -0.54678 0.17973 0.17973 -0.17724 R5 D35 D17 D36 D20 1 -0.17724 -0.14191 0.14191 -0.13442 0.13442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06557 0.17973 -0.00306 -0.22376 2 R2 -0.57347 -0.54678 0.00000 0.00623 3 R3 0.00411 -0.00143 -0.02456 0.01568 4 R4 0.00340 -0.00142 0.00000 0.01748 5 R5 -0.06627 -0.17724 0.00000 0.02011 6 R6 -0.00001 0.01960 0.01446 0.02400 7 R7 0.57375 0.58370 0.00000 0.03709 8 R8 -0.00423 -0.00239 0.00000 0.04718 9 R9 -0.00350 0.00095 -0.00515 0.05621 10 R10 -0.06627 -0.17724 0.00000 0.05843 11 R11 -0.00350 0.00095 0.01271 0.05868 12 R12 -0.00423 -0.00239 0.00000 0.06158 13 R13 0.06557 0.17973 0.00148 0.06664 14 R14 -0.00001 0.01960 -0.00224 0.07261 15 R15 0.00340 -0.00142 0.00000 0.07475 16 R16 0.00411 -0.00143 0.00000 0.07647 17 A1 0.11026 0.10433 0.00337 0.07798 18 A2 -0.02419 -0.01753 0.00000 0.07850 19 A3 -0.01504 -0.02309 -0.00052 0.07914 20 A4 0.04003 -0.00209 -0.00132 0.08589 21 A5 0.00920 0.03122 -0.00107 0.08972 22 A6 -0.01410 -0.00405 0.00000 0.09458 23 A7 -0.00031 -0.04369 0.00000 0.13333 24 A8 -0.01274 0.02190 0.00000 0.15462 25 A9 0.01278 0.01940 0.00184 0.15512 26 A10 -0.10807 -0.10692 -0.01179 0.16138 27 A11 0.03346 0.02921 0.00000 0.17843 28 A12 0.02216 0.02745 0.01438 0.32003 29 A13 -0.04127 -0.02372 -0.00046 0.36029 30 A14 -0.01165 0.00087 0.00000 0.36030 31 A15 0.02032 0.00531 -0.00001 0.36030 32 A16 -0.10807 -0.10691 -0.00021 0.36033 33 A17 -0.01166 0.00086 -0.00074 0.36054 34 A18 -0.04127 -0.02372 0.00000 0.36057 35 A19 0.02216 0.02745 0.00000 0.36057 36 A20 0.03346 0.02921 -0.00127 0.36060 37 A21 0.02032 0.00532 0.00000 0.36367 38 A22 -0.00031 -0.04369 -0.00712 0.38627 39 A23 0.01278 0.01940 0.00000 0.39346 40 A24 -0.01274 0.02190 -0.00378 0.41100 41 A25 0.11027 0.10434 0.00000 0.41455 42 A26 0.00919 0.03122 -0.02583 0.49000 43 A27 0.04003 -0.00209 0.000001000.00000 44 A28 -0.01504 -0.02309 0.000001000.00000 45 A29 -0.02419 -0.01753 0.000001000.00000 46 A30 -0.01409 -0.00404 0.000001000.00000 47 D1 0.05831 0.06500 0.000001000.00000 48 D2 0.05778 0.07281 0.000001000.00000 49 D3 0.17023 0.12464 0.000001000.00000 50 D4 0.16971 0.13245 0.000001000.00000 51 D5 -0.01444 -0.02857 0.000001000.00000 52 D6 -0.01496 -0.02076 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00598 0.00030 0.000001000.00000 55 D9 -0.00160 -0.00120 0.000001000.00000 56 D10 0.00160 0.00120 0.000001000.00000 57 D11 -0.00438 0.00150 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00598 -0.00030 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00438 -0.00150 0.000001000.00000 62 D16 0.06219 0.05193 0.000001000.00000 63 D17 0.17285 0.14191 0.000001000.00000 64 D18 -0.01129 -0.00538 0.000001000.00000 65 D19 0.05920 0.04445 0.000001000.00000 66 D20 0.16986 0.13442 0.000001000.00000 67 D21 -0.01429 -0.01287 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00542 0.00229 0.000001000.00000 70 D24 -0.00036 0.00079 0.000001000.00000 71 D25 0.00037 -0.00079 0.000001000.00000 72 D26 -0.00505 0.00150 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00542 -0.00229 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00505 -0.00150 0.000001000.00000 77 D31 -0.06220 -0.05194 0.000001000.00000 78 D32 -0.05920 -0.04445 0.000001000.00000 79 D33 0.01129 0.00537 0.000001000.00000 80 D34 0.01429 0.01287 0.000001000.00000 81 D35 -0.17286 -0.14191 0.000001000.00000 82 D36 -0.16986 -0.13442 0.000001000.00000 83 D37 -0.05830 -0.06500 0.000001000.00000 84 D38 0.01445 0.02858 0.000001000.00000 85 D39 -0.17023 -0.12464 0.000001000.00000 86 D40 -0.05778 -0.07281 0.000001000.00000 87 D41 0.01496 0.02076 0.000001000.00000 88 D42 -0.16971 -0.13245 0.000001000.00000 RFO step: Lambda0=4.184045319D-05 Lambda=-2.45924529D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06659621 RMS(Int)= 0.00236484 Iteration 2 RMS(Cart)= 0.00328567 RMS(Int)= 0.00071108 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00071106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00952 0.00000 -0.00291 -0.00290 2.60446 R2 4.51045 0.00226 0.00000 -0.15154 -0.15145 4.35900 R3 2.02752 -0.00082 0.00000 -0.00140 -0.00140 2.02612 R4 2.02932 -0.00025 0.00000 0.00002 0.00002 2.02933 R5 2.59846 -0.00449 0.00000 -0.00280 -0.00281 2.59566 R6 2.03294 -0.00165 0.00000 0.00082 0.00082 2.03376 R7 4.57439 -0.00041 0.00000 -0.16700 -0.16709 4.40730 R8 2.03010 -0.00082 0.00000 -0.00277 -0.00277 2.02733 R9 2.03173 -0.00019 0.00000 -0.00129 -0.00129 2.03044 R10 2.59846 -0.00449 0.00000 -0.00280 -0.00281 2.59566 R11 2.03173 -0.00019 0.00000 -0.00129 -0.00129 2.03044 R12 2.03010 -0.00082 0.00000 -0.00277 -0.00277 2.02733 R13 2.60736 -0.00952 0.00000 -0.00291 -0.00290 2.60446 R14 2.03294 -0.00165 0.00000 0.00082 0.00082 2.03376 R15 2.02932 -0.00025 0.00000 0.00002 0.00002 2.02933 R16 2.02752 -0.00082 0.00000 -0.00140 -0.00140 2.02612 A1 1.62150 0.00645 0.00000 0.05900 0.05891 1.68041 A2 2.11430 -0.00080 0.00000 -0.00070 -0.00143 2.11288 A3 2.08559 0.00015 0.00000 -0.00078 0.00003 2.08562 A4 1.68089 0.00276 0.00000 0.00448 0.00429 1.68518 A5 1.70149 -0.00862 0.00000 -0.04962 -0.04968 1.65181 A6 2.03515 0.00036 0.00000 -0.00375 -0.00399 2.03115 A7 2.13029 0.00512 0.00000 -0.00651 -0.00704 2.12325 A8 2.06209 -0.00324 0.00000 -0.00182 -0.00231 2.05978 A9 2.06394 -0.00305 0.00000 -0.00413 -0.00461 2.05933 A10 1.60936 0.00686 0.00000 0.06213 0.06207 1.67143 A11 2.11331 -0.00098 0.00000 -0.00014 0.00018 2.11349 A12 2.08512 -0.00024 0.00000 0.00226 0.00355 2.08867 A13 1.76123 -0.00057 0.00000 -0.03451 -0.03481 1.72642 A14 1.75932 -0.01103 0.00000 -0.08567 -0.08591 1.67341 A15 1.98793 0.00313 0.00000 0.02253 0.01966 2.00760 A16 1.60936 0.00686 0.00000 0.06213 0.06207 1.67142 A17 1.75932 -0.01103 0.00000 -0.08567 -0.08591 1.67341 A18 1.76123 -0.00057 0.00000 -0.03451 -0.03480 1.72642 A19 2.08512 -0.00024 0.00000 0.00226 0.00355 2.08867 A20 2.11331 -0.00098 0.00000 -0.00014 0.00018 2.11349 A21 1.98793 0.00313 0.00000 0.02253 0.01967 2.00760 A22 2.13029 0.00512 0.00000 -0.00651 -0.00704 2.12325 A23 2.06394 -0.00305 0.00000 -0.00413 -0.00461 2.05933 A24 2.06209 -0.00324 0.00000 -0.00182 -0.00231 2.05978 A25 1.62150 0.00645 0.00000 0.05900 0.05891 1.68041 A26 1.70149 -0.00862 0.00000 -0.04962 -0.04968 1.65181 A27 1.68089 0.00276 0.00000 0.00448 0.00429 1.68518 A28 2.08559 0.00015 0.00000 -0.00078 0.00003 2.08562 A29 2.11431 -0.00080 0.00000 -0.00070 -0.00143 2.11288 A30 2.03515 0.00036 0.00000 -0.00375 -0.00399 2.03115 D1 1.49339 -0.01271 0.00000 -0.11021 -0.11027 1.38312 D2 -1.39679 -0.00687 0.00000 -0.05240 -0.05242 -1.44921 D3 -3.05912 -0.00558 0.00000 -0.06844 -0.06846 -3.12758 D4 0.33388 0.00026 0.00000 -0.01064 -0.01061 0.32327 D5 -0.25699 -0.00650 0.00000 -0.08703 -0.08711 -0.34411 D6 3.13601 -0.00066 0.00000 -0.02922 -0.02926 3.10674 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09890 -0.00015 0.00000 -0.00321 -0.00234 -2.10124 D9 2.12536 0.00058 0.00000 0.00939 0.01005 2.13541 D10 -2.12536 -0.00058 0.00000 -0.00939 -0.01005 -2.13541 D11 2.05893 -0.00073 0.00000 -0.01260 -0.01240 2.04653 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09890 0.00015 0.00000 0.00321 0.00234 2.10125 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05892 0.00073 0.00000 0.01259 0.01239 -2.04653 D16 -1.48669 0.01243 0.00000 0.10847 0.10849 -1.37820 D17 2.97875 0.00897 0.00000 0.11010 0.11016 3.08892 D18 0.32360 0.00362 0.00000 0.04602 0.04593 0.36954 D19 1.40324 0.00656 0.00000 0.05092 0.05097 1.45421 D20 -0.41450 0.00310 0.00000 0.05255 0.05265 -0.36186 D21 -3.06965 -0.00225 0.00000 -0.01153 -0.01158 -3.08124 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10430 -0.00031 0.00000 0.00402 0.00236 2.10666 D24 -2.13367 -0.00062 0.00000 -0.00975 -0.00906 -2.14273 D25 2.13368 0.00062 0.00000 0.00975 0.00906 2.14273 D26 -2.04521 0.00031 0.00000 0.01377 0.01141 -2.03380 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10429 0.00031 0.00000 -0.00402 -0.00236 -2.10665 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04522 -0.00031 0.00000 -0.01377 -0.01142 2.03380 D31 1.48669 -0.01243 0.00000 -0.10847 -0.10849 1.37820 D32 -1.40324 -0.00656 0.00000 -0.05092 -0.05097 -1.45421 D33 -0.32361 -0.00362 0.00000 -0.04602 -0.04593 -0.36954 D34 3.06965 0.00225 0.00000 0.01153 0.01158 3.08123 D35 -2.97875 -0.00897 0.00000 -0.11010 -0.11016 -3.08892 D36 0.41450 -0.00310 0.00000 -0.05255 -0.05264 0.36185 D37 -1.49339 0.01271 0.00000 0.11021 0.11027 -1.38313 D38 0.25699 0.00650 0.00000 0.08703 0.08712 0.34410 D39 3.05911 0.00558 0.00000 0.06844 0.06846 3.12758 D40 1.39679 0.00687 0.00000 0.05240 0.05242 1.44921 D41 -3.13601 0.00066 0.00000 0.02922 0.02926 -3.10675 D42 -0.33388 -0.00026 0.00000 0.01064 0.01061 -0.32327 Item Value Threshold Converged? Maximum Force 0.012708 0.000450 NO RMS Force 0.004903 0.000300 NO Maximum Displacement 0.189435 0.001800 NO RMS Displacement 0.066649 0.001200 NO Predicted change in Energy=-1.332784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957510 3.863454 0.279388 2 6 0 -2.636135 2.667562 0.185569 3 6 0 -2.184884 1.531624 0.812222 4 6 0 -0.551251 1.022958 -0.772662 5 6 0 -0.809193 2.098707 -1.586852 6 6 0 -0.341777 3.360363 -1.288124 7 1 0 -2.325189 4.747451 -0.203236 8 1 0 -3.355459 2.555328 -0.607034 9 1 0 -1.611506 2.012314 -2.298943 10 1 0 0.479501 3.472030 -0.605303 11 1 0 -0.538015 4.190981 -1.937068 12 1 0 -1.257975 4.013032 1.080319 13 1 0 -2.745024 0.617490 0.772944 14 1 0 -1.509378 1.615431 1.643571 15 1 0 0.278443 1.058752 -0.090900 16 1 0 -0.878439 0.036290 -1.037944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378220 0.000000 3 C 2.402715 1.373564 0.000000 4 C 3.339580 2.823061 2.332243 0.000000 5 C 2.813506 2.608216 2.823060 1.373563 0.000000 6 C 2.306684 2.813507 3.339579 2.402715 1.378220 7 H 1.072178 2.138643 3.375261 4.164487 3.350893 8 H 2.109786 1.076217 2.105351 3.199871 2.766228 9 H 3.192840 2.766228 3.199871 2.105350 1.076217 10 H 2.622006 3.313584 3.587967 2.662407 2.123720 11 H 2.652342 3.350896 4.164488 3.375261 2.138644 12 H 1.073877 2.123721 2.662410 3.587972 3.313585 13 H 3.376397 2.135336 1.072818 2.714027 3.392651 14 H 2.667475 2.121870 1.074464 2.665936 3.340576 15 H 3.605961 3.340579 2.665937 1.074464 2.121870 16 H 4.188907 3.392650 2.714026 1.072818 2.135336 6 7 8 9 10 6 C 0.000000 7 H 2.652342 0.000000 8 H 3.192843 2.455589 0.000000 9 H 2.109787 3.518850 2.489737 0.000000 10 H 1.073877 3.107192 3.943002 3.061290 0.000000 11 H 1.072178 2.551435 3.518855 2.455591 1.823686 12 H 2.622006 1.823685 3.061291 3.943002 2.480489 13 H 4.188908 4.264477 2.456051 3.559057 4.521673 14 H 3.605956 3.726365 3.058863 3.963756 3.529878 15 H 2.667477 4.516417 3.963758 3.058863 2.475671 16 H 3.376396 4.998486 3.559053 2.456049 3.719608 11 12 13 14 15 11 H 0.000000 12 H 3.107190 0.000000 13 H 4.998489 3.719610 0.000000 14 H 4.516413 2.475672 1.811270 0.000000 15 H 3.726366 3.529887 3.175262 2.552368 0.000000 16 H 4.264477 4.521677 2.664817 3.175263 1.811269 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 1.153343 1.202022 -0.198524 2 6 0 1.304108 -0.000754 0.457289 3 6 0 1.166120 -1.200659 -0.196823 4 6 0 -1.166123 -1.200657 -0.196821 5 6 0 -1.304108 -0.000750 0.457290 6 6 0 -1.153341 1.202024 -0.198526 7 1 0 1.275719 2.133204 0.318670 8 1 0 1.244869 -0.001532 1.531874 9 1 0 -1.244868 -0.001528 1.531875 10 1 0 -1.240243 1.235472 -1.268359 11 1 0 -1.275716 2.133207 0.318665 12 1 0 1.240247 1.235474 -1.268357 13 1 0 1.332407 -2.130890 0.311073 14 1 0 1.276181 -1.239934 -1.264914 15 1 0 -1.276187 -1.239935 -1.264911 16 1 0 -1.332410 -2.130886 0.311078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018583 3.6039683 2.3449472 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 227.2157954437 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) = -231.590431650 A.U. after 13 cycles Convg = 0.2766D-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 0.004885260 -0.006320850 -0.012909265 2 6 -0.003292759 0.006383440 0.017899103 3 6 0.002306245 -0.002813329 -0.007204791 4 6 -0.007675498 0.000294360 0.002478927 5 6 0.018928717 -0.000535478 -0.003659308 6 6 -0.014129366 -0.000400419 0.005538091 7 1 -0.000373017 -0.000059653 0.000333753 8 1 -0.003828993 0.001637088 0.004692506 9 1 0.004895743 -0.001079464 -0.003771866 10 1 0.000425647 0.000632839 -0.000855044 11 1 0.000292466 -0.000266904 -0.000311933 12 1 -0.000612602 0.000955986 0.000152301 13 1 0.000944222 -0.000412495 -0.003098577 14 1 0.001391075 0.000187848 -0.001242066 15 1 -0.001099009 0.000963331 0.001173771 16 1 -0.003058131 0.000833699 0.000784397 ------------------------------------------------------------------- Cartesian Forces: Max 0.018928717 RMS 0.005487437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008561473 RMS 0.003109768 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 --- -0.22334 0.00613 0.01542 0.01660 0.02039 Eigenvalues --- 0.02430 0.03864 0.04971 0.05485 0.05856 Eigenvalues --- 0.06155 0.06232 0.06684 0.07029 0.07249 Eigenvalues --- 0.07816 0.07946 0.07951 0.07956 0.08893 Eigenvalues --- 0.09023 0.09249 0.14089 0.15229 0.15266 Eigenvalues --- 0.16114 0.18236 0.31809 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36055 0.36057 0.36057 Eigenvalues --- 0.36061 0.36367 0.38588 0.39322 0.41085 Eigenvalues --- 0.41442 0.488991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.58794 -0.54963 0.17927 0.17927 -0.17678 R5 D35 D17 D36 D20 1 -0.17678 -0.13937 0.13937 -0.13316 0.13316 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06572 0.17927 -0.00137 -0.22334 2 R2 -0.57470 -0.54963 0.00000 0.00613 3 R3 0.00418 -0.00142 -0.01828 0.01542 4 R4 0.00346 -0.00143 0.00000 0.01660 5 R5 -0.06572 -0.17678 0.00000 0.02039 6 R6 0.00000 0.01961 0.00949 0.02430 7 R7 0.57474 0.58794 0.00000 0.03864 8 R8 -0.00418 -0.00236 0.00000 0.04971 9 R9 -0.00346 0.00096 0.00173 0.05485 10 R10 -0.06572 -0.17678 0.00000 0.05856 11 R11 -0.00346 0.00096 -0.00786 0.06155 12 R12 -0.00418 -0.00236 0.00000 0.06232 13 R13 0.06572 0.17927 0.00069 0.06684 14 R14 0.00000 0.01961 -0.00134 0.07029 15 R15 0.00346 -0.00143 0.00000 0.07249 16 R16 0.00418 -0.00142 0.00000 0.07816 17 A1 0.10853 0.10369 -0.00028 0.07946 18 A2 -0.02844 -0.02031 -0.00022 0.07951 19 A3 -0.01455 -0.02260 0.00000 0.07956 20 A4 0.04176 -0.00085 0.00054 0.08893 21 A5 0.01013 0.03073 0.00000 0.09023 22 A6 -0.01356 -0.00417 -0.00084 0.09249 23 A7 -0.00005 -0.04234 0.00000 0.14089 24 A8 -0.01219 0.02105 0.00000 0.15229 25 A9 0.01224 0.01849 0.00108 0.15266 26 A10 -0.10840 -0.10183 -0.00718 0.16114 27 A11 0.03267 0.02717 0.00000 0.18236 28 A12 0.01724 0.02305 0.00997 0.31809 29 A13 -0.04165 -0.02664 -0.00006 0.36029 30 A14 -0.01011 0.00077 0.00000 0.36030 31 A15 0.01617 0.00288 0.00000 0.36030 32 A16 -0.10840 -0.10183 -0.00020 0.36033 33 A17 -0.01012 0.00077 0.00010 0.36055 34 A18 -0.04165 -0.02664 0.00000 0.36057 35 A19 0.01724 0.02305 0.00000 0.36057 36 A20 0.03267 0.02717 -0.00018 0.36061 37 A21 0.01617 0.00288 0.00000 0.36367 38 A22 -0.00005 -0.04234 -0.00573 0.38588 39 A23 0.01224 0.01848 0.00000 0.39322 40 A24 -0.01219 0.02105 -0.00075 0.41085 41 A25 0.10854 0.10369 0.00000 0.41442 42 A26 0.01012 0.03072 -0.01309 0.48899 43 A27 0.04176 -0.00086 0.000001000.00000 44 A28 -0.01455 -0.02260 0.000001000.00000 45 A29 -0.02844 -0.02031 0.000001000.00000 46 A30 -0.01355 -0.00417 0.000001000.00000 47 D1 0.05938 0.06435 0.000001000.00000 48 D2 0.05730 0.07100 0.000001000.00000 49 D3 0.17157 0.12462 0.000001000.00000 50 D4 0.16949 0.13127 0.000001000.00000 51 D5 -0.01355 -0.02813 0.000001000.00000 52 D6 -0.01564 -0.02148 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00418 0.00118 0.000001000.00000 55 D9 0.00160 0.00030 0.000001000.00000 56 D10 -0.00160 -0.00030 0.000001000.00000 57 D11 -0.00578 0.00089 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00418 -0.00118 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00578 -0.00089 0.000001000.00000 62 D16 0.05955 0.04857 0.000001000.00000 63 D17 0.17113 0.13937 0.000001000.00000 64 D18 -0.01345 -0.00659 0.000001000.00000 65 D19 0.05748 0.04236 0.000001000.00000 66 D20 0.16907 0.13316 0.000001000.00000 67 D21 -0.01551 -0.01280 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00369 0.00537 0.000001000.00000 70 D24 0.00263 0.00336 0.000001000.00000 71 D25 -0.00263 -0.00336 0.000001000.00000 72 D26 -0.00631 0.00201 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00369 -0.00537 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00631 -0.00201 0.000001000.00000 77 D31 -0.05956 -0.04857 0.000001000.00000 78 D32 -0.05748 -0.04236 0.000001000.00000 79 D33 0.01344 0.00659 0.000001000.00000 80 D34 0.01551 0.01280 0.000001000.00000 81 D35 -0.17114 -0.13937 0.000001000.00000 82 D36 -0.16907 -0.13316 0.000001000.00000 83 D37 -0.05937 -0.06435 0.000001000.00000 84 D38 0.01356 0.02813 0.000001000.00000 85 D39 -0.17157 -0.12462 0.000001000.00000 86 D40 -0.05729 -0.07100 0.000001000.00000 87 D41 0.01564 0.02148 0.000001000.00000 88 D42 -0.16949 -0.13128 0.000001000.00000 RFO step: Lambda0=8.367637097D-06 Lambda=-1.51299117D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.06231017 RMS(Int)= 0.00213383 Iteration 2 RMS(Cart)= 0.00311149 RMS(Int)= 0.00050771 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00050769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60446 -0.00370 0.00000 0.00290 0.00291 2.60736 R2 4.35900 -0.00060 0.00000 -0.16900 -0.16898 4.19002 R3 2.02612 -0.00007 0.00000 0.00039 0.00039 2.02652 R4 2.02933 -0.00015 0.00000 -0.00003 -0.00003 2.02931 R5 2.59566 -0.00137 0.00000 0.00241 0.00241 2.59807 R6 2.03376 -0.00107 0.00000 0.00109 0.00109 2.03485 R7 4.40730 -0.00143 0.00000 -0.17774 -0.17776 4.22954 R8 2.02733 -0.00003 0.00000 -0.00053 -0.00053 2.02680 R9 2.03044 -0.00007 0.00000 -0.00087 -0.00087 2.02957 R10 2.59566 -0.00137 0.00000 0.00241 0.00241 2.59807 R11 2.03044 -0.00007 0.00000 -0.00087 -0.00087 2.02957 R12 2.02733 -0.00003 0.00000 -0.00053 -0.00053 2.02680 R13 2.60446 -0.00370 0.00000 0.00290 0.00290 2.60736 R14 2.03376 -0.00107 0.00000 0.00109 0.00109 2.03485 R15 2.02933 -0.00015 0.00000 -0.00003 -0.00003 2.02931 R16 2.02612 -0.00007 0.00000 0.00039 0.00039 2.02652 A1 1.68041 0.00417 0.00000 0.05777 0.05705 1.73746 A2 2.11288 -0.00085 0.00000 -0.00441 -0.00594 2.10694 A3 2.08562 0.00017 0.00000 -0.00244 -0.00191 2.08371 A4 1.68518 0.00293 0.00000 0.02365 0.02376 1.70894 A5 1.65181 -0.00539 0.00000 -0.04197 -0.04173 1.61008 A6 2.03115 0.00002 0.00000 -0.00773 -0.00768 2.02347 A7 2.12325 0.00345 0.00000 -0.00361 -0.00410 2.11915 A8 2.05978 -0.00235 0.00000 -0.00448 -0.00463 2.05515 A9 2.05933 -0.00192 0.00000 -0.00294 -0.00313 2.05620 A10 1.67143 0.00423 0.00000 0.05963 0.05893 1.73035 A11 2.11349 -0.00081 0.00000 -0.00319 -0.00345 2.11004 A12 2.08867 -0.00004 0.00000 -0.00051 0.00070 2.08937 A13 1.72642 0.00104 0.00000 -0.00674 -0.00664 1.71978 A14 1.67341 -0.00668 0.00000 -0.06973 -0.06953 1.60388 A15 2.00760 0.00129 0.00000 0.00890 0.00799 2.01559 A16 1.67142 0.00423 0.00000 0.05963 0.05893 1.73035 A17 1.67341 -0.00668 0.00000 -0.06973 -0.06953 1.60388 A18 1.72642 0.00104 0.00000 -0.00674 -0.00664 1.71978 A19 2.08867 -0.00004 0.00000 -0.00051 0.00070 2.08937 A20 2.11349 -0.00081 0.00000 -0.00319 -0.00345 2.11004 A21 2.00760 0.00129 0.00000 0.00890 0.00799 2.01559 A22 2.12325 0.00345 0.00000 -0.00361 -0.00410 2.11915 A23 2.05933 -0.00192 0.00000 -0.00294 -0.00313 2.05620 A24 2.05978 -0.00235 0.00000 -0.00448 -0.00463 2.05515 A25 1.68041 0.00417 0.00000 0.05777 0.05705 1.73746 A26 1.65181 -0.00539 0.00000 -0.04197 -0.04173 1.61008 A27 1.68518 0.00293 0.00000 0.02365 0.02376 1.70894 A28 2.08562 0.00017 0.00000 -0.00244 -0.00191 2.08371 A29 2.11288 -0.00085 0.00000 -0.00441 -0.00594 2.10694 A30 2.03115 0.00002 0.00000 -0.00773 -0.00768 2.02347 D1 1.38312 -0.00856 0.00000 -0.10800 -0.10817 1.27495 D2 -1.44921 -0.00517 0.00000 -0.06682 -0.06688 -1.51609 D3 -3.12758 -0.00262 0.00000 -0.04407 -0.04436 3.11124 D4 0.32327 0.00078 0.00000 -0.00289 -0.00307 0.32020 D5 -0.34411 -0.00477 0.00000 -0.09265 -0.09266 -0.43677 D6 3.10674 -0.00137 0.00000 -0.05147 -0.05136 3.05538 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10124 0.00011 0.00000 0.00067 0.00152 -2.09972 D9 2.13541 0.00058 0.00000 0.01216 0.01341 2.14883 D10 -2.13541 -0.00058 0.00000 -0.01216 -0.01341 -2.14882 D11 2.04653 -0.00047 0.00000 -0.01149 -0.01190 2.03464 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10125 -0.00011 0.00000 -0.00067 -0.00152 2.09973 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04653 0.00047 0.00000 0.01149 0.01189 -2.03463 D16 -1.37820 0.00850 0.00000 0.10690 0.10706 -1.27114 D17 3.08892 0.00472 0.00000 0.07719 0.07738 -3.11689 D18 0.36954 0.00321 0.00000 0.06088 0.06090 0.43044 D19 1.45421 0.00503 0.00000 0.06547 0.06549 1.51970 D20 -0.36186 0.00126 0.00000 0.03576 0.03581 -0.32605 D21 -3.08124 -0.00026 0.00000 0.01945 0.01932 -3.06191 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10666 -0.00047 0.00000 -0.00226 -0.00344 2.10322 D24 -2.14273 -0.00046 0.00000 -0.01021 -0.01051 -2.15324 D25 2.14273 0.00046 0.00000 0.01021 0.01051 2.15325 D26 -2.03380 -0.00001 0.00000 0.00795 0.00708 -2.02672 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10665 0.00047 0.00000 0.00226 0.00344 -2.10321 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03380 0.00001 0.00000 -0.00795 -0.00708 2.02673 D31 1.37820 -0.00850 0.00000 -0.10690 -0.10706 1.27114 D32 -1.45421 -0.00503 0.00000 -0.06547 -0.06549 -1.51970 D33 -0.36954 -0.00321 0.00000 -0.06088 -0.06090 -0.43044 D34 3.08123 0.00026 0.00000 -0.01945 -0.01932 3.06191 D35 -3.08892 -0.00472 0.00000 -0.07719 -0.07738 3.11689 D36 0.36185 -0.00126 0.00000 -0.03576 -0.03580 0.32605 D37 -1.38313 0.00856 0.00000 0.10800 0.10817 -1.27495 D38 0.34410 0.00477 0.00000 0.09266 0.09266 0.43676 D39 3.12758 0.00262 0.00000 0.04407 0.04436 -3.11125 D40 1.44921 0.00517 0.00000 0.06682 0.06688 1.51609 D41 -3.10675 0.00137 0.00000 0.05148 0.05136 -3.05538 D42 -0.32327 -0.00078 0.00000 0.00289 0.00307 -0.32021 Item Value Threshold Converged? Maximum Force 0.008561 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.181082 0.001800 NO RMS Displacement 0.062163 0.001200 NO Predicted change in Energy=-8.347295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930327 3.852905 0.244999 2 6 0 -2.649734 2.675851 0.218062 3 6 0 -2.155537 1.520915 0.776697 4 6 0 -0.587793 1.032765 -0.744264 5 6 0 -0.775982 2.092420 -1.599773 6 6 0 -0.377230 3.369317 -1.261747 7 1 0 -2.314438 4.740416 -0.218462 8 1 0 -3.433973 2.584186 -0.514096 9 1 0 -1.515681 1.986888 -2.375141 10 1 0 0.415394 3.502688 -0.549610 11 1 0 -0.554461 4.192413 -1.925911 12 1 0 -1.196788 4.004677 1.014457 13 1 0 -2.712062 0.605192 0.731227 14 1 0 -1.425696 1.579590 1.562428 15 1 0 0.191811 1.075943 -0.006811 16 1 0 -0.921292 0.047599 -1.006107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379757 0.000000 3 C 2.402416 1.374838 0.000000 4 C 3.276314 2.806671 2.238176 0.000000 5 C 2.799107 2.675044 2.806670 1.374838 0.000000 6 C 2.217262 2.799108 3.276312 2.402416 1.379757 7 H 1.072386 2.136681 3.373541 4.123645 3.359575 8 H 2.108749 1.076795 2.105015 3.249712 2.912979 9 H 3.243313 2.912979 3.249712 2.105015 1.076795 10 H 2.501293 3.266189 3.506594 2.672975 2.123929 11 H 2.592513 3.359576 4.123644 3.373541 2.136682 12 H 1.073862 2.123929 2.672976 3.506599 3.266190 13 H 3.375673 2.134209 1.072537 2.621528 3.375472 14 H 2.675487 2.123058 1.074003 2.514344 3.268736 15 H 3.504055 3.268739 2.514344 1.074003 2.123058 16 H 4.130832 3.375471 2.621528 1.072537 2.134209 6 7 8 9 10 6 C 0.000000 7 H 2.592514 0.000000 8 H 3.243315 2.447465 0.000000 9 H 2.108750 3.587644 2.738631 0.000000 10 H 1.073862 3.015562 3.957592 3.059291 0.000000 11 H 1.072386 2.512610 3.587647 2.447467 1.819490 12 H 2.501292 1.819490 3.059291 3.957592 2.301615 13 H 4.130831 4.261466 2.447121 3.604154 4.451629 14 H 3.504050 3.735271 3.058486 3.959600 3.398326 15 H 2.675488 4.444597 3.959602 3.058486 2.496740 16 H 3.375673 4.958202 3.604153 2.447120 3.732661 11 12 13 14 15 11 H 0.000000 12 H 3.015559 0.000000 13 H 4.958203 3.732662 0.000000 14 H 4.444593 2.496741 1.815237 0.000000 15 H 3.735272 3.398335 3.032950 2.309221 0.000000 16 H 4.261466 4.451634 2.556579 3.032951 1.815236 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 1.108635 1.201877 -0.191982 2 6 0 1.337522 -0.000952 0.444054 3 6 0 1.119084 -1.200516 -0.191173 4 6 0 -1.119093 -1.200509 -0.191171 5 6 0 -1.337522 -0.000943 0.444054 6 6 0 -1.108627 1.201884 -0.191983 7 1 0 1.256312 2.130760 0.323168 8 1 0 1.369316 -0.000906 1.520380 9 1 0 -1.369315 -0.000895 1.520380 10 1 0 -1.150802 1.247496 -1.264047 11 1 0 -1.256297 2.130770 0.323164 12 1 0 1.150812 1.247491 -1.264046 13 1 0 1.278282 -2.130646 0.318581 14 1 0 1.154605 -1.249246 -1.263482 15 1 0 -1.154616 -1.249242 -1.263480 16 1 0 -1.278297 -2.130637 0.318585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5186639 3.7132756 2.3845127 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 228.5025885676 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) = -231.598450650 A.U. after 12 cycles Convg = 0.5337D-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 0.004949180 -0.003610499 -0.010186238 2 6 -0.001411235 0.002431303 0.011472159 3 6 0.001698148 -0.001442071 -0.006481843 4 6 -0.006579623 0.001135397 0.001548722 5 6 0.011637975 -0.001631864 -0.001187590 6 6 -0.010707754 0.001264636 0.005003506 7 1 -0.000975263 0.000344324 0.001088430 8 1 -0.002319131 0.001096283 0.003791688 9 1 0.003901201 -0.000840493 -0.002243025 10 1 0.001416793 0.000121778 -0.001789969 11 1 0.001123117 -0.000309095 -0.000947374 12 1 -0.001640288 0.001073592 0.001175901 13 1 -0.000507266 0.000111200 -0.000373943 14 1 -0.001119527 0.000408479 0.000799726 15 1 0.000865173 -0.000209431 -0.001125729 16 1 -0.000331502 0.000056459 -0.000544421 ------------------------------------------------------------------- Cartesian Forces: Max 0.011637975 RMS 0.003865927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004976703 RMS 0.001814580 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 --- -0.22300 0.00608 0.01561 0.01665 0.02059 Eigenvalues --- 0.02452 0.03985 0.05164 0.05307 0.05967 Eigenvalues --- 0.06279 0.06469 0.06687 0.06748 0.06902 Eigenvalues --- 0.07989 0.08073 0.08114 0.08147 0.08709 Eigenvalues --- 0.09264 0.09544 0.14893 0.15052 0.15068 Eigenvalues --- 0.16190 0.18673 0.31622 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36055 0.36057 0.36057 Eigenvalues --- 0.36062 0.36367 0.38555 0.39287 0.41051 Eigenvalues --- 0.41455 0.488671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.58403 -0.56020 0.17880 0.17880 -0.17598 R5 D35 D17 D36 D20 1 -0.17598 -0.13990 0.13990 -0.13307 0.13307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06561 0.17880 0.00159 -0.22300 2 R2 -0.57526 -0.56020 0.00000 0.00608 3 R3 0.00423 -0.00142 0.00000 0.01561 4 R4 0.00350 -0.00143 -0.01046 0.01665 5 R5 -0.06513 -0.17598 0.00000 0.02059 6 R6 0.00000 0.01969 0.00537 0.02452 7 R7 0.57755 0.58403 0.00000 0.03985 8 R8 -0.00413 -0.00239 0.00000 0.05164 9 R9 -0.00342 0.00093 0.00045 0.05307 10 R10 -0.06513 -0.17598 0.00000 0.05967 11 R11 -0.00342 0.00093 0.00000 0.06279 12 R12 -0.00413 -0.00239 -0.00162 0.06469 13 R13 0.06561 0.17880 0.00020 0.06687 14 R14 0.00000 0.01969 0.00108 0.06748 15 R15 0.00350 -0.00143 0.00000 0.06902 16 R16 0.00423 -0.00142 0.00000 0.07989 17 A1 0.10702 0.10531 0.00009 0.08073 18 A2 -0.03481 -0.02490 0.00000 0.08114 19 A3 -0.01544 -0.02334 0.00009 0.08147 20 A4 0.04360 0.00127 0.00000 0.08709 21 A5 0.01095 0.02850 0.00023 0.09264 22 A6 -0.01424 -0.00574 0.00008 0.09544 23 A7 0.00019 -0.04099 0.00000 0.14893 24 A8 -0.01130 0.02037 0.00000 0.15052 25 A9 0.01148 0.01709 0.00045 0.15068 26 A10 -0.10916 -0.09501 -0.00492 0.16190 27 A11 0.03510 0.02765 0.00000 0.18673 28 A12 0.01448 0.02096 0.00643 0.31622 29 A13 -0.04235 -0.03042 -0.00012 0.36029 30 A14 -0.00823 -0.00205 0.00000 0.36030 31 A15 0.01400 0.00228 0.00000 0.36030 32 A16 -0.10915 -0.09501 -0.00009 0.36033 33 A17 -0.00823 -0.00206 0.00022 0.36055 34 A18 -0.04235 -0.03043 0.00000 0.36057 35 A19 0.01448 0.02096 0.00000 0.36057 36 A20 0.03510 0.02765 0.00026 0.36062 37 A21 0.01400 0.00228 0.00000 0.36367 38 A22 0.00019 -0.04099 -0.00410 0.38555 39 A23 0.01148 0.01709 0.00000 0.39287 40 A24 -0.01130 0.02037 0.00121 0.41051 41 A25 0.10702 0.10532 0.00000 0.41455 42 A26 0.01094 0.02850 -0.00778 0.48867 43 A27 0.04360 0.00127 0.000001000.00000 44 A28 -0.01544 -0.02334 0.000001000.00000 45 A29 -0.03481 -0.02490 0.000001000.00000 46 A30 -0.01424 -0.00574 0.000001000.00000 47 D1 0.05998 0.05872 0.000001000.00000 48 D2 0.05658 0.06617 0.000001000.00000 49 D3 0.17187 0.12156 0.000001000.00000 50 D4 0.16847 0.12901 0.000001000.00000 51 D5 -0.01245 -0.03135 0.000001000.00000 52 D6 -0.01585 -0.02390 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00196 0.00255 0.000001000.00000 55 D9 0.00564 0.00324 0.000001000.00000 56 D10 -0.00564 -0.00324 0.000001000.00000 57 D11 -0.00760 -0.00069 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00196 -0.00255 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00760 0.00069 0.000001000.00000 62 D16 0.05595 0.04890 0.000001000.00000 63 D17 0.16836 0.13990 0.000001000.00000 64 D18 -0.01542 -0.00523 0.000001000.00000 65 D19 0.05497 0.04207 0.000001000.00000 66 D20 0.16737 0.13307 0.000001000.00000 67 D21 -0.01640 -0.01207 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00145 0.00834 0.000001000.00000 70 D24 0.00660 0.00692 0.000001000.00000 71 D25 -0.00660 -0.00692 0.000001000.00000 72 D26 -0.00805 0.00142 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00145 -0.00834 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00805 -0.00142 0.000001000.00000 77 D31 -0.05596 -0.04891 0.000001000.00000 78 D32 -0.05497 -0.04207 0.000001000.00000 79 D33 0.01541 0.00523 0.000001000.00000 80 D34 0.01641 0.01207 0.000001000.00000 81 D35 -0.16836 -0.13990 0.000001000.00000 82 D36 -0.16737 -0.13307 0.000001000.00000 83 D37 -0.05997 -0.05871 0.000001000.00000 84 D38 0.01246 0.03135 0.000001000.00000 85 D39 -0.17187 -0.12155 0.000001000.00000 86 D40 -0.05658 -0.06617 0.000001000.00000 87 D41 0.01585 0.02390 0.000001000.00000 88 D42 -0.16847 -0.12901 0.000001000.00000 RFO step: Lambda0=1.136642475D-05 Lambda=-6.22142669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05494945 RMS(Int)= 0.00231344 Iteration 2 RMS(Cart)= 0.00324321 RMS(Int)= 0.00066289 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00066287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00082 0.00000 0.00291 0.00292 2.61028 R2 4.19002 -0.00007 0.00000 -0.15992 -0.15990 4.03012 R3 2.02652 0.00016 0.00000 0.00143 0.00143 2.02794 R4 2.02931 -0.00013 0.00000 -0.00016 -0.00016 2.02914 R5 2.59807 -0.00135 0.00000 0.00652 0.00651 2.60458 R6 2.03485 -0.00098 0.00000 0.00086 0.00086 2.03570 R7 4.22954 0.00197 0.00000 -0.18222 -0.18224 4.04730 R8 2.02680 0.00018 0.00000 0.00060 0.00060 2.02740 R9 2.02957 -0.00015 0.00000 -0.00137 -0.00137 2.02820 R10 2.59807 -0.00135 0.00000 0.00652 0.00651 2.60458 R11 2.02957 -0.00015 0.00000 -0.00137 -0.00137 2.02820 R12 2.02680 0.00018 0.00000 0.00060 0.00060 2.02740 R13 2.60736 -0.00082 0.00000 0.00291 0.00292 2.61028 R14 2.03485 -0.00098 0.00000 0.00086 0.00086 2.03570 R15 2.02931 -0.00013 0.00000 -0.00016 -0.00016 2.02914 R16 2.02652 0.00016 0.00000 0.00143 0.00143 2.02794 A1 1.73746 0.00238 0.00000 0.05738 0.05649 1.79395 A2 2.10694 -0.00081 0.00000 -0.00999 -0.01256 2.09438 A3 2.08371 -0.00016 0.00000 -0.00786 -0.00839 2.07532 A4 1.70894 0.00233 0.00000 0.03816 0.03838 1.74732 A5 1.61008 -0.00206 0.00000 -0.01605 -0.01555 1.59453 A6 2.02347 -0.00012 0.00000 -0.01445 -0.01503 2.00844 A7 2.11915 0.00185 0.00000 -0.00908 -0.00962 2.10953 A8 2.05515 -0.00123 0.00000 -0.00142 -0.00145 2.05370 A9 2.05620 -0.00109 0.00000 0.00036 0.00032 2.05652 A10 1.73035 0.00202 0.00000 0.06165 0.06072 1.79107 A11 2.11004 -0.00066 0.00000 -0.00817 -0.00979 2.10024 A12 2.08937 -0.00030 0.00000 -0.00916 -0.00883 2.08054 A13 1.71978 0.00180 0.00000 0.02127 0.02146 1.74124 A14 1.60388 -0.00243 0.00000 -0.03490 -0.03432 1.56956 A15 2.01559 0.00037 0.00000 -0.00278 -0.00291 2.01267 A16 1.73035 0.00202 0.00000 0.06165 0.06072 1.79107 A17 1.60388 -0.00243 0.00000 -0.03490 -0.03432 1.56956 A18 1.71978 0.00180 0.00000 0.02127 0.02146 1.74124 A19 2.08937 -0.00030 0.00000 -0.00916 -0.00883 2.08054 A20 2.11004 -0.00066 0.00000 -0.00817 -0.00979 2.10024 A21 2.01559 0.00037 0.00000 -0.00277 -0.00291 2.01267 A22 2.11915 0.00185 0.00000 -0.00908 -0.00962 2.10953 A23 2.05620 -0.00109 0.00000 0.00036 0.00032 2.05652 A24 2.05515 -0.00123 0.00000 -0.00142 -0.00145 2.05370 A25 1.73746 0.00238 0.00000 0.05738 0.05649 1.79395 A26 1.61008 -0.00206 0.00000 -0.01605 -0.01555 1.59453 A27 1.70894 0.00233 0.00000 0.03816 0.03838 1.74732 A28 2.08371 -0.00016 0.00000 -0.00786 -0.00839 2.07532 A29 2.10694 -0.00081 0.00000 -0.00999 -0.01256 2.09438 A30 2.02347 -0.00012 0.00000 -0.01445 -0.01503 2.00844 D1 1.27495 -0.00480 0.00000 -0.11191 -0.11203 1.16291 D2 -1.51609 -0.00304 0.00000 -0.07946 -0.07944 -1.59553 D3 3.11124 -0.00067 0.00000 -0.03110 -0.03174 3.07951 D4 0.32020 0.00108 0.00000 0.00134 0.00086 0.32106 D5 -0.43677 -0.00375 0.00000 -0.12511 -0.12484 -0.56160 D6 3.05538 -0.00200 0.00000 -0.09266 -0.09224 2.96314 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09972 0.00027 0.00000 0.00329 0.00393 -2.09579 D9 2.14883 0.00049 0.00000 0.01645 0.01790 2.16672 D10 -2.14882 -0.00049 0.00000 -0.01645 -0.01790 -2.16672 D11 2.03464 -0.00022 0.00000 -0.01316 -0.01397 2.02067 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09973 -0.00027 0.00000 -0.00329 -0.00393 2.09579 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03463 0.00022 0.00000 0.01316 0.01396 -2.02067 D16 -1.27114 0.00498 0.00000 0.10953 0.10973 -1.16141 D17 -3.11689 0.00167 0.00000 0.04535 0.04581 -3.07108 D18 0.43044 0.00325 0.00000 0.10312 0.10298 0.53341 D19 1.51970 0.00320 0.00000 0.07672 0.07674 1.59644 D20 -0.32605 -0.00011 0.00000 0.01255 0.01282 -0.31323 D21 -3.06191 0.00147 0.00000 0.07031 0.06999 -2.99192 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10322 -0.00054 0.00000 -0.00834 -0.00910 2.09411 D24 -2.15324 -0.00041 0.00000 -0.01522 -0.01642 -2.16967 D25 2.15325 0.00041 0.00000 0.01521 0.01642 2.16967 D26 -2.02672 -0.00013 0.00000 0.00687 0.00732 -2.01940 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10321 0.00054 0.00000 0.00834 0.00910 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02673 0.00013 0.00000 -0.00688 -0.00732 2.01941 D31 1.27114 -0.00498 0.00000 -0.10953 -0.10972 1.16141 D32 -1.51970 -0.00320 0.00000 -0.07672 -0.07674 -1.59644 D33 -0.43044 -0.00325 0.00000 -0.10312 -0.10297 -0.53341 D34 3.06191 -0.00147 0.00000 -0.07031 -0.06999 2.99192 D35 3.11689 -0.00167 0.00000 -0.04535 -0.04581 3.07108 D36 0.32605 0.00011 0.00000 -0.01254 -0.01282 0.31323 D37 -1.27495 0.00480 0.00000 0.11191 0.11204 -1.16292 D38 0.43676 0.00375 0.00000 0.12511 0.12484 0.56160 D39 -3.11125 0.00067 0.00000 0.03110 0.03174 -3.07951 D40 1.51609 0.00304 0.00000 0.07946 0.07944 1.59553 D41 -3.05538 0.00200 0.00000 0.09266 0.09225 -2.96314 D42 -0.32021 -0.00108 0.00000 -0.00134 -0.00086 -0.32106 Item Value Threshold Converged? Maximum Force 0.004977 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.214945 0.001800 NO RMS Displacement 0.054694 0.001200 NO Predicted change in Energy=-3.849424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906682 3.841077 0.210910 2 6 0 -2.661071 2.684784 0.254273 3 6 0 -2.127243 1.509927 0.738430 4 6 0 -0.627050 1.042811 -0.716995 5 6 0 -0.738992 2.086306 -1.610446 6 6 0 -0.412854 3.375943 -1.238336 7 1 0 -2.317034 4.733564 -0.221189 8 1 0 -3.511341 2.617274 -0.403714 9 1 0 -1.401937 1.960469 -2.450168 10 1 0 0.369158 3.526288 -0.518025 11 1 0 -0.559200 4.186228 -1.926561 12 1 0 -1.160373 4.002540 0.965859 13 1 0 -2.698586 0.602352 0.708592 14 1 0 -1.372729 1.552442 1.500547 15 1 0 0.125597 1.085905 0.046933 16 1 0 -0.943454 0.055856 -0.994165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381302 0.000000 3 C 2.400246 1.378285 0.000000 4 C 3.213838 2.788669 2.141737 0.000000 5 C 2.785688 2.744037 2.788668 1.378285 0.000000 6 C 2.132648 2.785688 3.213837 2.400246 1.381302 7 H 1.073142 2.131180 3.368787 4.089441 3.380566 8 H 2.109594 1.077248 2.108658 3.300942 3.069862 9 H 3.297391 3.069861 3.300941 2.108657 1.077248 10 H 2.410371 3.238343 3.446217 2.683222 2.120125 11 H 2.550220 3.380567 4.089440 3.368787 2.131180 12 H 1.073776 2.120125 2.683222 3.446219 3.238343 13 H 3.371073 2.131745 1.072853 2.552952 3.379359 14 H 2.680693 2.120194 1.073276 2.394421 3.219458 15 H 3.427538 3.219460 2.394421 1.073276 2.120194 16 H 4.087531 3.379359 2.552953 1.072853 2.131744 6 7 8 9 10 6 C 0.000000 7 H 2.550221 0.000000 8 H 3.297392 2.436877 0.000000 9 H 2.109594 3.673664 3.011470 0.000000 10 H 1.073776 2.959942 3.987186 3.053153 0.000000 11 H 1.073142 2.509551 3.673665 2.436878 1.811448 12 H 2.410370 1.811448 3.053153 3.987185 2.183620 13 H 4.087530 4.251704 2.440841 3.674717 4.411921 14 H 3.427535 3.738399 3.055117 3.971837 3.317360 15 H 2.680693 4.398153 3.971838 3.055117 2.516737 16 H 3.371073 4.936109 3.674717 2.440840 3.740797 11 12 13 14 15 11 H 0.000000 12 H 2.959940 0.000000 13 H 4.936109 3.740797 0.000000 14 H 4.398151 2.516738 1.813218 0.000000 15 H 3.738399 3.317364 2.940685 2.139073 0.000000 16 H 4.251704 4.411923 2.505700 2.940687 1.813218 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 1.066327 1.200426 -0.183071 2 6 0 1.372019 -0.000876 0.426372 3 6 0 1.070865 -1.199816 -0.183152 4 6 0 -1.070872 -1.199810 -0.183151 5 6 0 -1.372018 -0.000868 0.426372 6 6 0 -1.066320 1.200432 -0.183072 7 1 0 1.254782 2.124820 0.328411 8 1 0 1.505736 0.000252 1.495288 9 1 0 -1.505735 0.000261 1.495288 10 1 0 -1.091806 1.259989 -1.254892 11 1 0 -1.254770 2.124828 0.328408 12 1 0 1.091813 1.259985 -1.254891 13 1 0 1.252844 -2.126882 0.325224 14 1 0 1.069532 -1.256654 -1.254921 15 1 0 -1.069541 -1.256650 -1.254920 16 1 0 -1.252856 -2.126875 0.325226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534786 3.8039143 2.4141422 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 229.6674911190 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) = -231.602072392 A.U. after 13 cycles Convg = 0.5725D-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 0.001915667 0.000735940 -0.004178838 2 6 -0.000159198 -0.000827303 0.004044981 3 6 -0.001521199 -0.000313342 -0.002164613 4 6 -0.002184920 -0.000106619 -0.001520685 5 6 0.003595098 -0.001996282 0.000402720 6 6 -0.003717559 0.002490017 0.001286208 7 1 -0.000633214 0.000508475 0.000714211 8 1 -0.000398289 0.000278554 0.002128410 9 1 0.002103893 -0.000500494 -0.000299124 10 1 0.001505127 -0.000095541 -0.001427294 11 1 0.000823442 0.000054891 -0.000698997 12 1 -0.001359792 0.000796503 0.001352137 13 1 -0.000860233 0.000028212 0.000908593 14 1 -0.002334305 0.000458900 0.002386052 15 1 0.002368024 -0.001005265 -0.002175944 16 1 0.000857457 -0.000506647 -0.000757816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178838 RMS 0.001695715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005887066 RMS 0.001167850 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 --- -0.22255 0.00603 0.01452 0.01630 0.02076 Eigenvalues --- 0.02514 0.04119 0.05035 0.05247 0.06236 Eigenvalues --- 0.06268 0.06391 0.06540 0.06602 0.07011 Eigenvalues --- 0.07923 0.08193 0.08284 0.08321 0.08692 Eigenvalues --- 0.09744 0.09945 0.14887 0.14893 0.15760 Eigenvalues --- 0.16309 0.19103 0.31355 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36055 0.36057 0.36057 Eigenvalues --- 0.36063 0.36367 0.38500 0.39289 0.40995 Eigenvalues --- 0.41499 0.487601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.57697 -0.57369 0.17819 0.17819 -0.17481 R5 D35 D17 D36 D20 1 -0.17481 -0.13956 0.13955 -0.13177 0.13177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06505 0.17819 0.00320 -0.22255 2 R2 -0.57686 -0.57369 0.00000 0.00603 3 R3 0.00422 -0.00138 0.00000 0.01452 4 R4 0.00349 -0.00144 0.00293 0.01630 5 R5 -0.06471 -0.17481 0.00000 0.02076 6 R6 0.00000 0.01982 0.00100 0.02514 7 R7 0.57965 0.57697 0.00000 0.04119 8 R8 -0.00415 -0.00239 -0.00033 0.05035 9 R9 -0.00343 0.00086 0.00000 0.05247 10 R10 -0.06471 -0.17481 -0.00093 0.06236 11 R11 -0.00343 0.00086 0.00000 0.06268 12 R12 -0.00415 -0.00239 0.00000 0.06391 13 R13 0.06505 0.17819 -0.00069 0.06540 14 R14 0.00000 0.01982 0.00000 0.06602 15 R15 0.00349 -0.00144 0.00402 0.07011 16 R16 0.00422 -0.00138 0.00000 0.07923 17 A1 0.10705 0.10791 0.00060 0.08193 18 A2 -0.04335 -0.03194 0.00000 0.08284 19 A3 -0.01921 -0.02689 -0.00239 0.08321 20 A4 0.04507 0.00475 0.00000 0.08692 21 A5 0.01086 0.02704 0.00085 0.09744 22 A6 -0.01715 -0.00962 0.00204 0.09945 23 A7 0.00019 -0.03976 -0.00011 0.14887 24 A8 -0.01026 0.01984 0.00000 0.14893 25 A9 0.01043 0.01560 0.00000 0.15760 26 A10 -0.10907 -0.08774 -0.00089 0.16309 27 A11 0.04185 0.03102 0.00000 0.19103 28 A12 0.01625 0.02209 0.00574 0.31355 29 A13 -0.04392 -0.03281 0.00031 0.36029 30 A14 -0.00851 -0.00492 0.00000 0.36030 31 A15 0.01525 0.00394 0.00002 0.36030 32 A16 -0.10907 -0.08774 0.00011 0.36033 33 A17 -0.00851 -0.00492 0.00031 0.36055 34 A18 -0.04392 -0.03281 0.00000 0.36057 35 A19 0.01625 0.02209 0.00000 0.36057 36 A20 0.04185 0.03101 0.00063 0.36063 37 A21 0.01525 0.00394 0.00000 0.36367 38 A22 0.00019 -0.03976 -0.00427 0.38500 39 A23 0.01043 0.01560 0.00000 0.39289 40 A24 -0.01026 0.01984 0.00334 0.40995 41 A25 0.10705 0.10791 0.00000 0.41499 42 A26 0.01086 0.02703 -0.00280 0.48760 43 A27 0.04507 0.00475 0.000001000.00000 44 A28 -0.01921 -0.02689 0.000001000.00000 45 A29 -0.04335 -0.03194 0.000001000.00000 46 A30 -0.01715 -0.00962 0.000001000.00000 47 D1 0.05823 0.05068 0.000001000.00000 48 D2 0.05498 0.05932 0.000001000.00000 49 D3 0.16903 0.11726 0.000001000.00000 50 D4 0.16579 0.12590 0.000001000.00000 51 D5 -0.01217 -0.03698 0.000001000.00000 52 D6 -0.01541 -0.02833 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00008 0.00330 0.000001000.00000 55 D9 0.01010 0.00693 0.000001000.00000 56 D10 -0.01011 -0.00693 0.000001000.00000 57 D11 -0.01018 -0.00363 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00007 -0.00330 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01018 0.00363 0.000001000.00000 62 D16 0.05429 0.05125 0.000001000.00000 63 D17 0.16649 0.13955 0.000001000.00000 64 D18 -0.01547 0.00008 0.000001000.00000 65 D19 0.05314 0.04346 0.000001000.00000 66 D20 0.16534 0.13177 0.000001000.00000 67 D21 -0.01662 -0.00771 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00066 0.01034 0.000001000.00000 70 D24 0.01099 0.01074 0.000001000.00000 71 D25 -0.01098 -0.01074 0.000001000.00000 72 D26 -0.01033 -0.00040 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00066 -0.01034 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01033 0.00040 0.000001000.00000 77 D31 -0.05430 -0.05125 0.000001000.00000 78 D32 -0.05314 -0.04346 0.000001000.00000 79 D33 0.01546 -0.00008 0.000001000.00000 80 D34 0.01662 0.00771 0.000001000.00000 81 D35 -0.16649 -0.13956 0.000001000.00000 82 D36 -0.16534 -0.13177 0.000001000.00000 83 D37 -0.05822 -0.05067 0.000001000.00000 84 D38 0.01218 0.03698 0.000001000.00000 85 D39 -0.16903 -0.11725 0.000001000.00000 86 D40 -0.05498 -0.05932 0.000001000.00000 87 D41 0.01541 0.02833 0.000001000.00000 88 D42 -0.16579 -0.12590 0.000001000.00000 RFO step: Lambda0=4.614215509D-05 Lambda=-1.10378767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01499757 RMS(Int)= 0.00028358 Iteration 2 RMS(Cart)= 0.00024406 RMS(Int)= 0.00019805 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00212 0.00000 0.00351 0.00351 2.61379 R2 4.03012 0.00175 0.00000 -0.01712 -0.01710 4.01302 R3 2.02794 0.00038 0.00000 0.00153 0.00153 2.02947 R4 2.02914 0.00013 0.00000 0.00064 0.00064 2.02979 R5 2.60458 -0.00029 0.00000 0.00805 0.00804 2.61263 R6 2.03570 -0.00100 0.00000 -0.00052 -0.00052 2.03518 R7 4.04730 0.00589 0.00000 -0.03322 -0.03324 4.01406 R8 2.02740 0.00041 0.00000 0.00150 0.00150 2.02889 R9 2.02820 0.00007 0.00000 0.00016 0.00016 2.02835 R10 2.60458 -0.00029 0.00000 0.00805 0.00804 2.61263 R11 2.02820 0.00007 0.00000 0.00016 0.00016 2.02835 R12 2.02740 0.00041 0.00000 0.00150 0.00150 2.02889 R13 2.61028 0.00212 0.00000 0.00351 0.00351 2.61379 R14 2.03570 -0.00100 0.00000 -0.00052 -0.00052 2.03518 R15 2.02914 0.00013 0.00000 0.00064 0.00064 2.02979 R16 2.02794 0.00038 0.00000 0.00153 0.00153 2.02947 A1 1.79395 0.00024 0.00000 0.00882 0.00875 1.80270 A2 2.09438 -0.00030 0.00000 -0.00472 -0.00491 2.08947 A3 2.07532 -0.00033 0.00000 -0.00436 -0.00461 2.07071 A4 1.74732 0.00093 0.00000 0.01107 0.01114 1.75846 A5 1.59453 0.00063 0.00000 0.01719 0.01721 1.61174 A6 2.00844 -0.00023 0.00000 -0.00876 -0.00905 1.99939 A7 2.10953 0.00238 0.00000 0.00353 0.00346 2.11299 A8 2.05370 -0.00110 0.00000 -0.00086 -0.00083 2.05287 A9 2.05652 -0.00130 0.00000 -0.00166 -0.00164 2.05488 A10 1.79107 -0.00036 0.00000 0.01161 0.01153 1.80260 A11 2.10024 -0.00027 0.00000 -0.00689 -0.00740 2.09285 A12 2.08054 -0.00059 0.00000 -0.00979 -0.01041 2.07013 A13 1.74124 0.00147 0.00000 0.01919 0.01931 1.76056 A14 1.56956 0.00140 0.00000 0.02904 0.02914 1.59869 A15 2.01267 -0.00024 0.00000 -0.00994 -0.01075 2.00193 A16 1.79107 -0.00036 0.00000 0.01161 0.01153 1.80260 A17 1.56956 0.00140 0.00000 0.02904 0.02914 1.59869 A18 1.74124 0.00147 0.00000 0.01919 0.01931 1.76056 A19 2.08054 -0.00059 0.00000 -0.00979 -0.01041 2.07013 A20 2.10024 -0.00027 0.00000 -0.00689 -0.00740 2.09285 A21 2.01267 -0.00024 0.00000 -0.00994 -0.01075 2.00193 A22 2.10953 0.00238 0.00000 0.00353 0.00346 2.11299 A23 2.05652 -0.00130 0.00000 -0.00166 -0.00164 2.05488 A24 2.05370 -0.00110 0.00000 -0.00086 -0.00083 2.05287 A25 1.79395 0.00024 0.00000 0.00882 0.00875 1.80270 A26 1.59453 0.00063 0.00000 0.01719 0.01721 1.61174 A27 1.74732 0.00093 0.00000 0.01107 0.01114 1.75846 A28 2.07532 -0.00033 0.00000 -0.00436 -0.00461 2.07071 A29 2.09438 -0.00030 0.00000 -0.00472 -0.00491 2.08947 A30 2.00844 -0.00023 0.00000 -0.00876 -0.00905 1.99939 D1 1.16291 -0.00092 0.00000 -0.02314 -0.02319 1.13973 D2 -1.59553 -0.00057 0.00000 -0.02566 -0.02568 -1.62121 D3 3.07951 0.00026 0.00000 -0.00541 -0.00551 3.07400 D4 0.32106 0.00061 0.00000 -0.00793 -0.00800 0.31306 D5 -0.56160 -0.00171 0.00000 -0.04737 -0.04731 -0.60892 D6 2.96314 -0.00136 0.00000 -0.04989 -0.04981 2.91333 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09579 0.00013 0.00000 -0.00162 -0.00163 -2.09743 D9 2.16672 0.00013 0.00000 0.00249 0.00247 2.16919 D10 -2.16672 -0.00013 0.00000 -0.00249 -0.00247 -2.16919 D11 2.02067 0.00000 0.00000 -0.00411 -0.00410 2.01657 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09579 -0.00013 0.00000 0.00162 0.00163 2.09743 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02067 0.00000 0.00000 0.00411 0.00410 -2.01657 D16 -1.16141 0.00123 0.00000 0.02167 0.02174 -1.13968 D17 -3.07108 -0.00022 0.00000 -0.00721 -0.00701 -3.07809 D18 0.53341 0.00250 0.00000 0.06000 0.05981 0.59323 D19 1.59644 0.00093 0.00000 0.02437 0.02440 1.62084 D20 -0.31323 -0.00052 0.00000 -0.00451 -0.00434 -0.31757 D21 -2.99192 0.00220 0.00000 0.06270 0.06248 -2.92944 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09411 -0.00029 0.00000 -0.00114 -0.00113 2.09298 D24 -2.16967 -0.00015 0.00000 -0.00416 -0.00407 -2.17374 D25 2.16967 0.00015 0.00000 0.00416 0.00407 2.17374 D26 -2.01940 -0.00014 0.00000 0.00302 0.00294 -2.01647 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09411 0.00029 0.00000 0.00114 0.00113 -2.09298 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01941 0.00014 0.00000 -0.00302 -0.00294 2.01647 D31 1.16141 -0.00123 0.00000 -0.02166 -0.02174 1.13968 D32 -1.59644 -0.00093 0.00000 -0.02436 -0.02440 -1.62084 D33 -0.53341 -0.00250 0.00000 -0.06000 -0.05981 -0.59323 D34 2.99192 -0.00220 0.00000 -0.06270 -0.06248 2.92944 D35 3.07108 0.00022 0.00000 0.00721 0.00701 3.07809 D36 0.31323 0.00052 0.00000 0.00451 0.00434 0.31757 D37 -1.16292 0.00092 0.00000 0.02314 0.02319 -1.13973 D38 0.56160 0.00171 0.00000 0.04737 0.04731 0.60892 D39 -3.07951 -0.00026 0.00000 0.00541 0.00551 -3.07400 D40 1.59553 0.00057 0.00000 0.02566 0.02568 1.62121 D41 -2.96314 0.00136 0.00000 0.04989 0.04981 -2.91333 D42 -0.32106 -0.00061 0.00000 0.00793 0.00800 -0.31306 Item Value Threshold Converged? Maximum Force 0.005887 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.060865 0.001800 NO RMS Displacement 0.015033 0.001200 NO Predicted change in Energy=-5.429305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904317 3.843076 0.206048 2 6 0 -2.662048 2.687373 0.263730 3 6 0 -2.122980 1.503482 0.731951 4 6 0 -0.635107 1.040203 -0.711520 5 6 0 -0.729216 2.085546 -1.611422 6 6 0 -0.416828 3.379916 -1.237051 7 1 0 -2.325171 4.734958 -0.219157 8 1 0 -3.528888 2.626384 -0.372460 9 1 0 -1.369729 1.954086 -2.467184 10 1 0 0.378349 3.534170 -0.531625 11 1 0 -0.556995 4.184400 -1.934567 12 1 0 -1.170737 4.016509 0.971233 13 1 0 -2.709321 0.604259 0.714192 14 1 0 -1.391441 1.546551 1.516231 15 1 0 0.138378 1.070211 0.032066 16 1 0 -0.937740 0.052641 -1.004520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383161 0.000000 3 C 2.407921 1.382542 0.000000 4 C 3.210752 2.787970 2.124148 0.000000 5 C 2.788005 2.759389 2.787969 1.382542 0.000000 6 C 2.123600 2.788005 3.210752 2.407922 1.383161 7 H 1.073951 2.130556 3.374599 4.092670 3.391880 8 H 2.110507 1.076972 2.111210 3.317364 3.108969 9 H 3.316661 3.108969 3.317363 2.111210 1.076972 10 H 2.418708 3.254792 3.460775 2.698023 2.119239 11 H 2.552257 3.391880 4.092670 3.374599 2.130556 12 H 1.074117 2.119239 2.698023 3.460774 3.254791 13 H 3.375822 2.131787 1.073645 2.554421 3.394628 14 H 2.693260 2.117705 1.073359 2.406513 3.242108 15 H 3.448428 3.242109 2.406513 1.073359 2.117706 16 H 4.094770 3.394629 2.554421 1.073645 2.131786 6 7 8 9 10 6 C 0.000000 7 H 2.552257 0.000000 8 H 3.316661 2.432801 0.000000 9 H 2.110507 3.701316 3.082502 0.000000 10 H 1.074117 2.974650 4.014462 3.049399 0.000000 11 H 1.073951 2.524320 3.701316 2.432801 1.807184 12 H 2.418708 1.807184 3.049399 4.014462 2.211538 13 H 4.094770 4.252221 2.437518 3.706439 4.435103 14 H 3.448428 3.748247 3.049897 4.004266 3.358049 15 H 2.693260 4.422957 4.004267 3.049897 2.538981 16 H 3.375822 4.946296 3.706440 2.437517 3.751901 11 12 13 14 15 11 H 0.000000 12 H 2.974650 0.000000 13 H 4.946295 3.751901 0.000000 14 H 4.422957 2.538981 1.807758 0.000000 15 H 3.748248 3.358049 2.965096 2.184031 0.000000 16 H 4.252221 4.435103 2.529180 2.965096 1.807758 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 1.061801 1.203848 -0.180921 2 6 0 1.379695 -0.000341 0.420749 3 6 0 1.062073 -1.204074 -0.180554 4 6 0 -1.062075 -1.204073 -0.180554 5 6 0 -1.379694 -0.000339 0.420750 6 6 0 -1.061799 1.203849 -0.180920 7 1 0 1.262161 2.125171 0.333266 8 1 0 1.541252 0.000811 1.485534 9 1 0 -1.541250 0.000813 1.485534 10 1 0 -1.105769 1.271699 -1.251990 11 1 0 -1.262158 2.125173 0.333267 12 1 0 1.105769 1.271697 -1.251990 13 1 0 1.264588 -2.127047 0.329173 14 1 0 1.092015 -1.267247 -1.251634 15 1 0 -1.092016 -1.267245 -1.251634 16 1 0 -1.264592 -2.127045 0.329173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400873 3.8020018 2.4042450 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 229.3629875506 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) = -231.602656757 A.U. after 11 cycles Convg = 0.4692D-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 -0.001326186 -0.000132874 -0.000558118 2 6 0.000499110 -0.000113458 0.002345797 3 6 -0.002223835 0.001299880 -0.000505754 4 6 -0.000125938 0.000646712 -0.002541059 5 6 0.002207893 -0.000645542 0.000688023 6 6 -0.000596793 -0.000360011 -0.001265781 7 1 -0.000367067 -0.000040103 0.000124626 8 1 0.000346946 -0.000066173 0.000612867 9 1 0.000569732 -0.000135509 0.000396716 10 1 -0.000102849 0.000147308 0.000536104 11 1 0.000099532 -0.000185401 -0.000328048 12 1 0.000553440 -0.000057049 -0.000100595 13 1 -0.000415200 0.000044100 -0.000068350 14 1 0.000173055 -0.000075044 0.000826934 15 1 0.000767560 -0.000260146 0.000250175 16 1 -0.000059401 -0.000066692 -0.000413536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541059 RMS 0.000832018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002655917 RMS 0.000562011 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 --- -0.22186 0.00603 0.01428 0.01617 0.02070 Eigenvalues --- 0.02475 0.04176 0.04928 0.05333 0.06104 Eigenvalues --- 0.06257 0.06479 0.06611 0.06663 0.07128 Eigenvalues --- 0.07899 0.08177 0.08260 0.08297 0.08659 Eigenvalues --- 0.09892 0.10055 0.14909 0.14918 0.15910 Eigenvalues --- 0.16346 0.19193 0.31077 0.36028 0.36030 Eigenvalues --- 0.36030 0.36033 0.36055 0.36057 0.36057 Eigenvalues --- 0.36064 0.36367 0.38410 0.39282 0.40957 Eigenvalues --- 0.41531 0.486471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.57964 -0.57289 -0.17860 -0.17860 0.17369 R5 D35 D17 D36 D20 1 0.17368 0.13769 -0.13768 0.13066 -0.13066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 -0.17860 -0.00100 -0.22186 2 R2 -0.57902 0.57964 0.00000 0.00603 3 R3 0.00418 0.00129 0.00000 0.01428 4 R4 0.00346 0.00153 -0.00063 0.01617 5 R5 -0.06470 0.17368 0.00000 0.02070 6 R6 0.00000 -0.02009 0.00041 0.02475 7 R7 0.57890 -0.57289 0.00000 0.04176 8 R8 -0.00419 0.00238 0.00059 0.04928 9 R9 -0.00346 -0.00055 0.00000 0.05333 10 R10 -0.06470 0.17369 -0.00041 0.06104 11 R11 -0.00346 -0.00055 0.00000 0.06257 12 R12 -0.00419 0.00238 0.00000 0.06479 13 R13 0.06469 -0.17860 -0.00038 0.06611 14 R14 0.00000 -0.02009 0.00000 0.06663 15 R15 0.00346 0.00153 0.00009 0.07128 16 R16 0.00418 0.00129 0.00000 0.07899 17 A1 0.10802 -0.10892 0.00019 0.08177 18 A2 -0.04578 0.03437 0.00000 0.08260 19 A3 -0.02172 0.02972 0.00019 0.08297 20 A4 0.04575 -0.00641 0.00000 0.08659 21 A5 0.00976 -0.02898 0.00006 0.09892 22 A6 -0.01903 0.01235 -0.00007 0.10055 23 A7 -0.00004 0.03971 -0.00003 0.14909 24 A8 -0.01007 -0.02014 0.00000 0.14918 25 A9 0.01010 -0.01553 0.00000 0.15910 26 A10 -0.10793 0.08583 -0.00128 0.16346 27 A11 0.04572 -0.03321 0.00000 0.19193 28 A12 0.02052 -0.02407 0.00231 0.31077 29 A13 -0.04534 0.03232 0.00112 0.36028 30 A14 -0.00999 0.00226 0.00000 0.36030 31 A15 0.01836 -0.00529 0.00003 0.36030 32 A16 -0.10792 0.08583 -0.00018 0.36033 33 A17 -0.00999 0.00227 -0.00003 0.36055 34 A18 -0.04534 0.03232 0.00000 0.36057 35 A19 0.02052 -0.02407 0.00000 0.36057 36 A20 0.04572 -0.03321 -0.00018 0.36064 37 A21 0.01836 -0.00529 0.00000 0.36367 38 A22 -0.00005 0.03971 -0.00131 0.38410 39 A23 0.01010 -0.01553 0.00000 0.39282 40 A24 -0.01007 -0.02014 0.00085 0.40957 41 A25 0.10803 -0.10892 0.00000 0.41531 42 A26 0.00976 -0.02897 -0.00384 0.48647 43 A27 0.04575 -0.00641 0.000001000.00000 44 A28 -0.02172 0.02972 0.000001000.00000 45 A29 -0.04578 0.03437 0.000001000.00000 46 A30 -0.01902 0.01235 0.000001000.00000 47 D1 0.05535 -0.04757 0.000001000.00000 48 D2 0.05329 -0.05554 0.000001000.00000 49 D3 0.16641 -0.11569 0.000001000.00000 50 D4 0.16434 -0.12366 0.000001000.00000 51 D5 -0.01344 0.04189 0.000001000.00000 52 D6 -0.01551 0.03392 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00018 -0.00230 0.000001000.00000 55 D9 0.01089 -0.00744 0.000001000.00000 56 D10 -0.01089 0.00745 0.000001000.00000 57 D11 -0.01106 0.00514 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00018 0.00230 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01106 -0.00514 0.000001000.00000 62 D16 0.05550 -0.05240 0.000001000.00000 63 D17 0.16671 -0.13768 0.000001000.00000 64 D18 -0.01342 -0.00688 0.000001000.00000 65 D19 0.05333 -0.04538 0.000001000.00000 66 D20 0.16454 -0.13066 0.000001000.00000 67 D21 -0.01559 0.00015 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00034 -0.00999 0.000001000.00000 70 D24 0.01136 -0.01094 0.000001000.00000 71 D25 -0.01135 0.01094 0.000001000.00000 72 D26 -0.01101 0.00095 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00034 0.00999 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01101 -0.00095 0.000001000.00000 77 D31 -0.05551 0.05241 0.000001000.00000 78 D32 -0.05333 0.04538 0.000001000.00000 79 D33 0.01341 0.00688 0.000001000.00000 80 D34 0.01559 -0.00015 0.000001000.00000 81 D35 -0.16672 0.13769 0.000001000.00000 82 D36 -0.16454 0.13066 0.000001000.00000 83 D37 -0.05534 0.04756 0.000001000.00000 84 D38 0.01345 -0.04189 0.000001000.00000 85 D39 -0.16640 0.11569 0.000001000.00000 86 D40 -0.05328 0.05554 0.000001000.00000 87 D41 0.01551 -0.03392 0.000001000.00000 88 D42 -0.16434 0.12366 0.000001000.00000 RFO step: Lambda0=4.498877570D-06 Lambda=-1.11776022D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539324 RMS(Int)= 0.00002621 Iteration 2 RMS(Cart)= 0.00003084 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61379 -0.00050 0.00000 -0.00131 -0.00131 2.61248 R2 4.01302 0.00128 0.00000 -0.00133 -0.00133 4.01169 R3 2.02947 0.00006 0.00000 0.00036 0.00036 2.02984 R4 2.02979 0.00030 0.00000 0.00110 0.00110 2.03088 R5 2.61263 -0.00135 0.00000 -0.00019 -0.00019 2.61243 R6 2.03518 -0.00064 0.00000 -0.00085 -0.00085 2.03433 R7 4.01406 0.00266 0.00000 -0.00793 -0.00793 4.00613 R8 2.02889 0.00019 0.00000 0.00070 0.00070 2.02960 R9 2.02835 0.00072 0.00000 0.00233 0.00233 2.03068 R10 2.61263 -0.00135 0.00000 -0.00019 -0.00019 2.61243 R11 2.02835 0.00072 0.00000 0.00233 0.00233 2.03068 R12 2.02889 0.00019 0.00000 0.00070 0.00070 2.02960 R13 2.61379 -0.00050 0.00000 -0.00131 -0.00131 2.61248 R14 2.03518 -0.00064 0.00000 -0.00085 -0.00085 2.03433 R15 2.02979 0.00030 0.00000 0.00110 0.00110 2.03088 R16 2.02947 0.00006 0.00000 0.00036 0.00036 2.02984 A1 1.80270 0.00027 0.00000 0.00459 0.00457 1.80727 A2 2.08947 -0.00030 0.00000 -0.00227 -0.00228 2.08720 A3 2.07071 0.00017 0.00000 0.00097 0.00098 2.07169 A4 1.75846 0.00050 0.00000 0.00325 0.00327 1.76173 A5 1.61174 -0.00077 0.00000 -0.00566 -0.00565 1.60609 A6 1.99939 0.00012 0.00000 0.00002 0.00003 1.99942 A7 2.11299 0.00103 0.00000 0.00129 0.00127 2.11426 A8 2.05287 -0.00049 0.00000 -0.00115 -0.00115 2.05172 A9 2.05488 -0.00064 0.00000 -0.00260 -0.00260 2.05228 A10 1.80260 0.00008 0.00000 0.00579 0.00577 1.80837 A11 2.09285 -0.00034 0.00000 -0.00521 -0.00524 2.08761 A12 2.07013 0.00011 0.00000 0.00041 0.00038 2.07050 A13 1.76056 0.00059 0.00000 0.00398 0.00400 1.76456 A14 1.59869 -0.00027 0.00000 0.00354 0.00353 1.60223 A15 2.00193 0.00004 0.00000 -0.00187 -0.00190 2.00002 A16 1.80260 0.00008 0.00000 0.00579 0.00577 1.80837 A17 1.59869 -0.00027 0.00000 0.00354 0.00353 1.60223 A18 1.76056 0.00059 0.00000 0.00397 0.00400 1.76456 A19 2.07013 0.00011 0.00000 0.00041 0.00038 2.07050 A20 2.09285 -0.00034 0.00000 -0.00521 -0.00524 2.08761 A21 2.00193 0.00004 0.00000 -0.00187 -0.00190 2.00002 A22 2.11299 0.00103 0.00000 0.00129 0.00127 2.11426 A23 2.05488 -0.00064 0.00000 -0.00260 -0.00260 2.05228 A24 2.05287 -0.00049 0.00000 -0.00115 -0.00115 2.05172 A25 1.80270 0.00027 0.00000 0.00459 0.00457 1.80727 A26 1.61174 -0.00077 0.00000 -0.00566 -0.00565 1.60609 A27 1.75846 0.00050 0.00000 0.00326 0.00327 1.76173 A28 2.07071 0.00017 0.00000 0.00097 0.00098 2.07169 A29 2.08947 -0.00030 0.00000 -0.00227 -0.00228 2.08720 A30 1.99939 0.00012 0.00000 0.00002 0.00003 1.99942 D1 1.13973 -0.00086 0.00000 -0.01167 -0.01167 1.12806 D2 -1.62121 -0.00042 0.00000 -0.00391 -0.00390 -1.62511 D3 3.07400 -0.00019 0.00000 -0.00547 -0.00548 3.06852 D4 0.31306 0.00025 0.00000 0.00229 0.00229 0.31535 D5 -0.60892 -0.00016 0.00000 -0.00801 -0.00801 -0.61693 D6 2.91333 0.00028 0.00000 -0.00025 -0.00024 2.91309 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09743 0.00000 0.00000 -0.00018 -0.00017 -2.09760 D9 2.16919 -0.00002 0.00000 0.00065 0.00067 2.16985 D10 -2.16919 0.00002 0.00000 -0.00065 -0.00067 -2.16986 D11 2.01657 0.00002 0.00000 -0.00083 -0.00084 2.01573 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09743 0.00000 0.00000 0.00018 0.00017 2.09760 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01657 -0.00002 0.00000 0.00083 0.00084 -2.01573 D16 -1.13968 0.00096 0.00000 0.01105 0.01106 -1.12862 D17 -3.07809 0.00033 0.00000 0.00448 0.00450 -3.07359 D18 0.59323 0.00072 0.00000 0.01880 0.01880 0.61203 D19 1.62084 0.00055 0.00000 0.00359 0.00359 1.62443 D20 -0.31757 -0.00008 0.00000 -0.00299 -0.00297 -0.32054 D21 -2.92944 0.00031 0.00000 0.01134 0.01133 -2.91811 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09298 0.00005 0.00000 0.00242 0.00242 2.09540 D24 -2.17374 0.00010 0.00000 0.00178 0.00178 -2.17196 D25 2.17374 -0.00010 0.00000 -0.00179 -0.00178 2.17196 D26 -2.01647 -0.00005 0.00000 0.00063 0.00064 -2.01582 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09298 -0.00005 0.00000 -0.00242 -0.00242 -2.09540 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01647 0.00005 0.00000 -0.00064 -0.00064 2.01582 D31 1.13968 -0.00096 0.00000 -0.01105 -0.01106 1.12862 D32 -1.62084 -0.00055 0.00000 -0.00359 -0.00359 -1.62443 D33 -0.59323 -0.00072 0.00000 -0.01880 -0.01880 -0.61202 D34 2.92944 -0.00031 0.00000 -0.01134 -0.01133 2.91811 D35 3.07809 -0.00033 0.00000 -0.00448 -0.00450 3.07359 D36 0.31757 0.00008 0.00000 0.00299 0.00297 0.32054 D37 -1.13973 0.00086 0.00000 0.01167 0.01167 -1.12806 D38 0.60892 0.00016 0.00000 0.00801 0.00801 0.61693 D39 -3.07400 0.00019 0.00000 0.00547 0.00548 -3.06852 D40 1.62121 0.00042 0.00000 0.00391 0.00390 1.62511 D41 -2.91333 -0.00028 0.00000 0.00025 0.00024 -2.91309 D42 -0.31306 -0.00025 0.00000 -0.00229 -0.00229 -0.31535 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.021758 0.001800 NO RMS Displacement 0.005397 0.001200 NO Predicted change in Energy=-5.380285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904836 3.843246 0.204942 2 6 0 -2.663107 2.689141 0.270355 3 6 0 -2.121700 1.503185 0.730278 4 6 0 -0.636766 1.040821 -0.710341 5 6 0 -0.722389 2.084859 -1.612447 6 6 0 -0.417840 3.380239 -1.237680 7 1 0 -2.329987 4.733846 -0.219159 8 1 0 -3.532970 2.628343 -0.360946 9 1 0 -1.358246 1.951197 -2.470771 10 1 0 0.373858 3.539744 -0.528633 11 1 0 -0.557427 4.181923 -1.938823 12 1 0 -1.166270 4.019293 0.965534 13 1 0 -2.713683 0.607231 0.711970 14 1 0 -1.392823 1.541568 1.518954 15 1 0 0.139422 1.064473 0.032436 16 1 0 -0.939027 0.054656 -1.009722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382466 0.000000 3 C 2.408088 1.382440 0.000000 4 C 3.209256 2.790122 2.119951 0.000000 5 C 2.791597 2.770648 2.790121 1.382440 0.000000 6 C 2.122897 2.791597 3.209256 2.408088 1.382466 7 H 1.074143 2.128712 3.373719 4.092272 3.397464 8 H 2.108800 1.076521 2.109130 3.321189 3.124259 9 H 3.322355 3.124259 3.321188 2.109130 1.076521 10 H 2.413025 3.253469 3.458357 2.701665 2.119694 11 H 2.554592 3.397463 4.092271 3.373719 2.128711 12 H 1.074697 2.119694 2.701664 3.458356 3.253469 13 H 3.373885 2.128833 1.074017 2.554320 3.398757 14 H 2.699353 2.118855 1.074591 2.406683 3.248126 15 H 3.454030 3.248126 2.406683 1.074591 2.118855 16 H 4.094094 3.398758 2.554320 1.074017 2.128833 6 7 8 9 10 6 C 0.000000 7 H 2.554592 0.000000 8 H 3.322355 2.429077 0.000000 9 H 2.108800 3.709066 3.104724 0.000000 10 H 1.074697 2.971940 4.015230 3.048862 0.000000 11 H 1.074143 2.530579 3.709064 2.429077 1.807850 12 H 2.413025 1.807850 3.048862 4.015229 2.198748 13 H 4.094094 4.247726 2.430488 3.711239 4.435271 14 H 3.454031 3.753659 3.048824 4.010847 3.362511 15 H 2.699353 4.430076 4.010847 3.048824 2.548867 16 H 3.373885 4.945157 3.711241 2.430488 3.755123 11 12 13 14 15 11 H 0.000000 12 H 2.971941 0.000000 13 H 4.945156 3.755123 0.000000 14 H 4.430077 2.548867 1.808004 0.000000 15 H 3.753659 3.362508 2.968340 2.187494 0.000000 16 H 4.247726 4.435270 2.533568 2.968339 1.808004 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 1.061449 1.204003 -0.179535 2 6 0 1.385324 -0.000215 0.417270 3 6 0 1.059975 -1.204085 -0.179375 4 6 0 -1.059976 -1.204085 -0.179375 5 6 0 -1.385324 -0.000215 0.417270 6 6 0 -1.061448 1.204003 -0.179535 7 1 0 1.265290 2.123586 0.336797 8 1 0 1.552362 0.000058 1.480753 9 1 0 -1.552362 0.000058 1.480753 10 1 0 -1.099374 1.275569 -1.251176 11 1 0 -1.265289 2.123586 0.336799 12 1 0 1.099374 1.275568 -1.251177 13 1 0 1.266783 -2.124139 0.334671 14 1 0 1.093747 -1.273293 -1.251202 15 1 0 -1.093747 -1.273291 -1.251203 16 1 0 -1.266784 -2.124139 0.334670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438733 3.7960130 2.4002897 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 229.3154283840 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) = -231.602723828 A.U. after 10 cycles Convg = 0.8365D-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 -0.001559089 0.000596232 0.000591220 2 6 0.001136417 0.000331885 0.000411112 3 6 -0.001295584 -0.000102990 0.000768618 4 6 0.000675997 -0.000716875 -0.001144119 5 6 0.000514067 0.000525686 0.001014871 6 6 0.000715802 -0.000112117 -0.001615817 7 1 -0.000081654 -0.000017968 0.000106981 8 1 -0.000019176 0.000041137 0.000378448 9 1 0.000372497 -0.000080802 -0.000001537 10 1 -0.000382446 0.000009132 0.000125964 11 1 0.000094843 -0.000072915 -0.000064237 12 1 0.000115539 -0.000145921 -0.000357157 13 1 -0.000046945 -0.000038293 -0.000011718 14 1 -0.000158513 -0.000069689 -0.000035448 15 1 -0.000058002 -0.000100987 -0.000132954 16 1 -0.000023755 -0.000045516 -0.000034228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615817 RMS 0.000553296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001402375 RMS 0.000332418 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22276 0.00602 0.01419 0.01673 0.02075 Eigenvalues --- 0.03206 0.04183 0.04722 0.05336 0.06103 Eigenvalues --- 0.06256 0.06486 0.06572 0.06682 0.07119 Eigenvalues --- 0.07888 0.08182 0.08279 0.08321 0.08679 Eigenvalues --- 0.09943 0.10082 0.14875 0.14886 0.15982 Eigenvalues --- 0.16298 0.19246 0.29963 0.36026 0.36030 Eigenvalues --- 0.36030 0.36050 0.36057 0.36057 0.36063 Eigenvalues --- 0.36114 0.36367 0.38116 0.39303 0.40931 Eigenvalues --- 0.41552 0.479481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.58314 -0.56957 -0.17853 -0.17853 0.17484 R5 D35 D17 D36 D20 1 0.17483 0.13469 -0.13469 0.12931 -0.12931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 -0.17853 0.00026 -0.22276 2 R2 -0.57974 0.58314 0.00000 0.00602 3 R3 0.00418 0.00127 0.00000 0.01419 4 R4 0.00345 0.00092 -0.00049 0.01673 5 R5 -0.06467 0.17483 0.00000 0.02075 6 R6 0.00000 -0.02031 -0.00018 0.03206 7 R7 0.57879 -0.56957 0.00000 0.04183 8 R8 -0.00419 0.00274 0.00044 0.04722 9 R9 -0.00347 -0.00072 0.00000 0.05336 10 R10 -0.06467 0.17484 -0.00003 0.06103 11 R11 -0.00347 -0.00072 0.00000 0.06256 12 R12 -0.00419 0.00274 0.00000 0.06486 13 R13 0.06457 -0.17853 -0.00015 0.06572 14 R14 0.00000 -0.02031 0.00000 0.06682 15 R15 0.00345 0.00092 -0.00005 0.07119 16 R16 0.00418 0.00127 0.00000 0.07888 17 A1 0.10843 -0.10788 0.00007 0.08182 18 A2 -0.04636 0.03411 0.00000 0.08279 19 A3 -0.02163 0.03012 0.00016 0.08321 20 A4 0.04598 -0.00438 0.00000 0.08679 21 A5 0.00923 -0.03165 0.00020 0.09943 22 A6 -0.01901 0.01232 0.00006 0.10082 23 A7 -0.00009 0.04418 0.00003 0.14875 24 A8 -0.00988 -0.02240 0.00000 0.14886 25 A9 0.00984 -0.01799 0.00000 0.15982 26 A10 -0.10773 0.08641 0.00023 0.16298 27 A11 0.04664 -0.03514 0.00000 0.19246 28 A12 0.02145 -0.02440 0.00242 0.29963 29 A13 -0.04598 0.03474 -0.00010 0.36026 30 A14 -0.01000 0.00363 0.00000 0.36030 31 A15 0.01897 -0.00692 0.00000 0.36030 32 A16 -0.10773 0.08641 0.00002 0.36050 33 A17 -0.01000 0.00363 0.00000 0.36057 34 A18 -0.04598 0.03474 0.00000 0.36057 35 A19 0.02145 -0.02440 -0.00003 0.36063 36 A20 0.04664 -0.03514 -0.00034 0.36114 37 A21 0.01897 -0.00692 0.00000 0.36367 38 A22 -0.00009 0.04418 -0.00127 0.38116 39 A23 0.00984 -0.01799 0.00000 0.39303 40 A24 -0.00988 -0.02240 0.00010 0.40931 41 A25 0.10843 -0.10788 0.00000 0.41552 42 A26 0.00923 -0.03165 -0.00119 0.47948 43 A27 0.04598 -0.00438 0.000001000.00000 44 A28 -0.02163 0.03012 0.000001000.00000 45 A29 -0.04636 0.03411 0.000001000.00000 46 A30 -0.01901 0.01232 0.000001000.00000 47 D1 0.05442 -0.05168 0.000001000.00000 48 D2 0.05267 -0.05799 0.000001000.00000 49 D3 0.16566 -0.11658 0.000001000.00000 50 D4 0.16390 -0.12289 0.000001000.00000 51 D5 -0.01405 0.04026 0.000001000.00000 52 D6 -0.01581 0.03394 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00020 -0.00245 0.000001000.00000 55 D9 0.01155 -0.00722 0.000001000.00000 56 D10 -0.01156 0.00722 0.000001000.00000 57 D11 -0.01135 0.00477 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00020 0.00245 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01136 -0.00477 0.000001000.00000 62 D16 0.05579 -0.04735 0.000001000.00000 63 D17 0.16663 -0.13469 0.000001000.00000 64 D18 -0.01296 0.00014 0.000001000.00000 65 D19 0.05333 -0.04197 0.000001000.00000 66 D20 0.16417 -0.12931 0.000001000.00000 67 D21 -0.01542 0.00552 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00041 -0.00914 0.000001000.00000 70 D24 0.01166 -0.01094 0.000001000.00000 71 D25 -0.01166 0.01094 0.000001000.00000 72 D26 -0.01125 0.00180 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00041 0.00914 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01125 -0.00180 0.000001000.00000 77 D31 -0.05579 0.04735 0.000001000.00000 78 D32 -0.05333 0.04197 0.000001000.00000 79 D33 0.01296 -0.00014 0.000001000.00000 80 D34 0.01542 -0.00552 0.000001000.00000 81 D35 -0.16664 0.13469 0.000001000.00000 82 D36 -0.16417 0.12931 0.000001000.00000 83 D37 -0.05442 0.05168 0.000001000.00000 84 D38 0.01406 -0.04026 0.000001000.00000 85 D39 -0.16565 0.11658 0.000001000.00000 86 D40 -0.05267 0.05799 0.000001000.00000 87 D41 0.01581 -0.03394 0.000001000.00000 88 D42 -0.16391 0.12289 0.000001000.00000 RFO step: Lambda0=3.032225185D-07 Lambda=-4.79676438D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448478 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001135 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 2.61248 -0.00018 0.00000 0.00052 0.00052 2.61300 R2 4.01169 0.00132 0.00000 0.00187 0.00187 4.01356 R3 2.02984 -0.00002 0.00000 -0.00003 -0.00003 2.02981 R4 2.03088 -0.00020 0.00000 -0.00062 -0.00062 2.03026 R5 2.61243 0.00016 0.00000 0.00140 0.00140 2.61383 R6 2.03433 -0.00021 0.00000 0.00030 0.00030 2.03463 R7 4.00613 0.00140 0.00000 0.00256 0.00256 4.00869 R8 2.02960 0.00006 0.00000 0.00034 0.00034 2.02994 R9 2.03068 -0.00014 0.00000 -0.00024 -0.00024 2.03044 R10 2.61243 0.00016 0.00000 0.00140 0.00140 2.61383 R11 2.03068 -0.00014 0.00000 -0.00024 -0.00024 2.03044 R12 2.02960 0.00006 0.00000 0.00034 0.00034 2.02994 R13 2.61248 -0.00018 0.00000 0.00052 0.00052 2.61300 R14 2.03433 -0.00021 0.00000 0.00030 0.00030 2.03463 R15 2.03088 -0.00020 0.00000 -0.00062 -0.00062 2.03026 R16 2.02984 -0.00002 0.00000 -0.00003 -0.00003 2.02981 A1 1.80727 -0.00011 0.00000 0.00084 0.00083 1.80810 A2 2.08720 -0.00003 0.00000 0.00018 0.00017 2.08737 A3 2.07169 0.00008 0.00000 0.00019 0.00019 2.07188 A4 1.76173 0.00032 0.00000 0.00269 0.00269 1.76442 A5 1.60609 -0.00037 0.00000 -0.00425 -0.00425 1.60185 A6 1.99942 0.00003 0.00000 -0.00012 -0.00011 1.99931 A7 2.11426 0.00113 0.00000 0.00456 0.00456 2.11881 A8 2.05172 -0.00054 0.00000 -0.00132 -0.00132 2.05040 A9 2.05228 -0.00055 0.00000 -0.00203 -0.00203 2.05025 A10 1.80837 -0.00015 0.00000 0.00062 0.00061 1.80898 A11 2.08761 -0.00002 0.00000 -0.00169 -0.00169 2.08592 A12 2.07050 0.00005 0.00000 0.00125 0.00125 2.07175 A13 1.76456 0.00028 0.00000 0.00056 0.00057 1.76513 A14 1.60223 -0.00013 0.00000 0.00348 0.00348 1.60571 A15 2.00002 -0.00003 0.00000 -0.00190 -0.00191 1.99811 A16 1.80837 -0.00015 0.00000 0.00062 0.00061 1.80898 A17 1.60223 -0.00013 0.00000 0.00348 0.00348 1.60571 A18 1.76456 0.00028 0.00000 0.00056 0.00057 1.76513 A19 2.07050 0.00005 0.00000 0.00125 0.00125 2.07175 A20 2.08761 -0.00002 0.00000 -0.00169 -0.00169 2.08592 A21 2.00002 -0.00003 0.00000 -0.00190 -0.00191 1.99811 A22 2.11426 0.00113 0.00000 0.00456 0.00456 2.11881 A23 2.05228 -0.00055 0.00000 -0.00203 -0.00203 2.05025 A24 2.05172 -0.00054 0.00000 -0.00132 -0.00132 2.05040 A25 1.80727 -0.00011 0.00000 0.00084 0.00083 1.80810 A26 1.60609 -0.00037 0.00000 -0.00425 -0.00425 1.60185 A27 1.76173 0.00032 0.00000 0.00269 0.00269 1.76442 A28 2.07169 0.00008 0.00000 0.00019 0.00019 2.07188 A29 2.08720 -0.00003 0.00000 0.00018 0.00017 2.08737 A30 1.99942 0.00003 0.00000 -0.00012 -0.00011 1.99931 D1 1.12806 -0.00034 0.00000 -0.00398 -0.00398 1.12408 D2 -1.62511 -0.00032 0.00000 -0.00695 -0.00695 -1.63206 D3 3.06852 -0.00004 0.00000 0.00005 0.00004 3.06856 D4 0.31535 -0.00001 0.00000 -0.00293 -0.00293 0.31242 D5 -0.61693 0.00013 0.00000 0.00052 0.00052 -0.61641 D6 2.91309 0.00015 0.00000 -0.00246 -0.00246 2.91063 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09760 0.00005 0.00000 0.00092 0.00092 -2.09668 D9 2.16985 0.00005 0.00000 0.00167 0.00167 2.17152 D10 -2.16986 -0.00005 0.00000 -0.00167 -0.00167 -2.17153 D11 2.01573 -0.00001 0.00000 -0.00075 -0.00075 2.01498 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09760 -0.00005 0.00000 -0.00092 -0.00092 2.09667 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01573 0.00001 0.00000 0.00074 0.00075 -2.01499 D16 -1.12862 0.00037 0.00000 0.00409 0.00409 -1.12452 D17 -3.07359 0.00014 0.00000 0.00377 0.00378 -3.06981 D18 0.61203 0.00014 0.00000 0.00903 0.00903 0.62105 D19 1.62443 0.00034 0.00000 0.00722 0.00722 1.63165 D20 -0.32054 0.00012 0.00000 0.00690 0.00690 -0.31364 D21 -2.91811 0.00012 0.00000 0.01216 0.01215 -2.90596 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09540 -0.00001 0.00000 0.00245 0.00245 2.09786 D24 -2.17196 -0.00004 0.00000 0.00138 0.00138 -2.17058 D25 2.17196 0.00004 0.00000 -0.00138 -0.00138 2.17058 D26 -2.01582 0.00002 0.00000 0.00107 0.00107 -2.01475 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09540 0.00001 0.00000 -0.00246 -0.00246 -2.09786 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01582 -0.00002 0.00000 -0.00108 -0.00108 2.01475 D31 1.12862 -0.00037 0.00000 -0.00409 -0.00409 1.12453 D32 -1.62443 -0.00034 0.00000 -0.00722 -0.00722 -1.63165 D33 -0.61202 -0.00014 0.00000 -0.00902 -0.00903 -0.62105 D34 2.91811 -0.00012 0.00000 -0.01216 -0.01215 2.90596 D35 3.07359 -0.00014 0.00000 -0.00377 -0.00377 3.06981 D36 0.32054 -0.00012 0.00000 -0.00690 -0.00690 0.31364 D37 -1.12806 0.00034 0.00000 0.00398 0.00398 -1.12408 D38 0.61693 -0.00013 0.00000 -0.00051 -0.00051 0.61641 D39 -3.06852 0.00004 0.00000 -0.00005 -0.00004 -3.06856 D40 1.62511 0.00032 0.00000 0.00695 0.00695 1.63207 D41 -2.91309 -0.00015 0.00000 0.00246 0.00246 -2.91063 D42 -0.31535 0.00001 0.00000 0.00293 0.00293 -0.31242 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.016328 0.001800 NO RMS Displacement 0.004483 0.001200 NO Predicted change in Energy=-2.386666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905650 3.845568 0.204085 2 6 0 -2.661984 2.690109 0.273662 3 6 0 -2.121976 1.501823 0.731429 4 6 0 -0.636091 1.039164 -0.710111 5 6 0 -0.718924 2.085098 -1.611413 6 6 0 -0.417962 3.382346 -1.239209 7 1 0 -2.333878 4.735289 -0.218730 8 1 0 -3.535917 2.629934 -0.352323 9 1 0 -1.349605 1.949179 -2.473389 10 1 0 0.370521 3.545440 -0.527899 11 1 0 -0.556654 4.181912 -1.942924 12 1 0 -1.163891 4.023208 0.960727 13 1 0 -2.716738 0.607549 0.710648 14 1 0 -1.396615 1.535881 1.523367 15 1 0 0.141815 1.056863 0.030851 16 1 0 -0.940244 0.054402 -1.012824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382739 0.000000 3 C 2.412059 1.383178 0.000000 4 C 3.213011 2.792431 2.121308 0.000000 5 C 2.793494 2.773991 2.792431 1.383178 0.000000 6 C 2.123885 2.793494 3.213012 2.412059 1.382739 7 H 1.074130 2.129052 3.376833 4.096983 3.401640 8 H 2.108347 1.076678 2.108644 3.326793 3.133306 9 H 3.327814 3.133306 3.326791 2.108644 1.076678 10 H 2.409737 3.251181 3.460465 2.707008 2.119786 11 H 2.557844 3.401638 4.096983 3.376833 2.129052 12 H 1.074369 2.119786 2.707007 3.460461 3.251180 13 H 3.376276 2.128617 1.074197 2.556157 3.400938 14 H 2.708187 2.120181 1.074465 2.411130 3.253882 15 H 3.463957 3.253881 2.411131 1.074465 2.120181 16 H 4.097050 3.400939 2.556157 1.074197 2.128618 6 7 8 9 10 6 C 0.000000 7 H 2.557844 0.000000 8 H 3.327813 2.428016 0.000000 9 H 2.108347 3.716811 3.121267 0.000000 10 H 1.074368 2.970707 4.016122 3.048248 0.000000 11 H 1.074130 2.537241 3.716807 2.428016 1.807497 12 H 2.409737 1.807497 3.048248 4.016122 2.190592 13 H 4.097049 4.248360 2.427139 3.715793 4.438059 14 H 3.463961 3.761592 3.048242 4.018343 3.371764 15 H 2.708186 4.440964 4.018344 3.048242 2.560766 16 H 3.376276 4.948080 3.715797 2.427139 3.760399 11 12 13 14 15 11 H 0.000000 12 H 2.970709 0.000000 13 H 4.948078 3.760399 0.000000 14 H 4.440967 2.560766 1.806941 0.000000 15 H 3.761592 3.371756 2.972428 2.196321 0.000000 16 H 4.248360 4.438056 2.536190 2.972426 1.806941 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 1.061942 1.206042 -0.178626 2 6 0 1.386996 0.000091 0.414662 3 6 0 1.060655 -1.206017 -0.178624 4 6 0 -1.060653 -1.206018 -0.178626 5 6 0 -1.386996 0.000088 0.414662 6 6 0 -1.061944 1.206040 -0.178623 7 1 0 1.268619 2.124487 0.338575 8 1 0 1.560634 0.000007 1.477247 9 1 0 -1.560634 0.000001 1.477247 10 1 0 -1.095298 1.279736 -1.249942 11 1 0 -1.268622 2.124484 0.338580 12 1 0 1.095294 1.279734 -1.249945 13 1 0 1.268096 -2.123872 0.339458 14 1 0 1.098163 -1.281030 -1.249811 15 1 0 -1.098159 -1.281029 -1.249813 16 1 0 -1.268094 -2.123875 0.339453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355120 3.7915514 2.3940993 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 229.1608845184 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) = -231.602750903 A.U. after 10 cycles Convg = 0.7447D-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 -0.001768582 -0.000248881 0.001088590 2 6 0.000791712 0.000476890 0.000067494 3 6 -0.001068479 0.000275321 0.000544438 4 6 0.000582427 -0.000238720 -0.001057193 5 6 0.000224786 0.000653433 0.000617492 6 6 0.000927162 -0.001088268 -0.001526731 7 1 -0.000089387 -0.000091724 0.000001199 8 1 0.000187114 0.000029514 0.000166390 9 1 0.000170922 0.000034570 0.000182098 10 1 -0.000144672 0.000014766 0.000203911 11 1 -0.000028527 -0.000110658 -0.000057817 12 1 0.000195914 -0.000091261 -0.000126516 13 1 -0.000047960 0.000081352 -0.000033986 14 1 0.000291852 0.000038276 -0.000244781 15 1 -0.000215868 0.000196347 0.000247788 16 1 -0.000008413 0.000069044 -0.000072377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768582 RMS 0.000541866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001417886 RMS 0.000263024 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22550 0.00602 0.01417 0.01711 0.02072 Eigenvalues --- 0.03897 0.04172 0.04216 0.05337 0.06079 Eigenvalues --- 0.06257 0.06486 0.06688 0.06814 0.07189 Eigenvalues --- 0.07883 0.08171 0.08283 0.08302 0.08686 Eigenvalues --- 0.09947 0.10104 0.14900 0.14911 0.15989 Eigenvalues --- 0.16251 0.19278 0.28002 0.36023 0.36030 Eigenvalues --- 0.36030 0.36050 0.36057 0.36057 0.36064 Eigenvalues --- 0.36132 0.36367 0.37761 0.39306 0.41003 Eigenvalues --- 0.41571 0.472661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.58677 -0.56476 -0.18089 -0.18089 0.17514 R5 D42 D4 D35 D17 1 0.17514 0.12806 -0.12806 0.12246 -0.12245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 -0.18089 0.00076 -0.22550 2 R2 -0.57982 0.58677 0.00000 0.00602 3 R3 0.00418 0.00118 0.00000 0.01417 4 R4 0.00346 0.00054 -0.00026 0.01711 5 R5 -0.06461 0.17514 0.00000 0.02072 6 R6 0.00000 -0.02022 -0.00003 0.03897 7 R7 0.57919 -0.56476 0.00000 0.04172 8 R8 -0.00419 0.00330 -0.00033 0.04216 9 R9 -0.00347 -0.00019 0.00000 0.05337 10 R10 -0.06461 0.17514 -0.00004 0.06079 11 R11 -0.00347 -0.00019 0.00000 0.06257 12 R12 -0.00419 0.00330 0.00000 0.06486 13 R13 0.06454 -0.18089 0.00000 0.06688 14 R14 0.00000 -0.02022 0.00011 0.06814 15 R15 0.00346 0.00054 0.00016 0.07189 16 R16 0.00418 0.00118 0.00000 0.07883 17 A1 0.10832 -0.10264 0.00010 0.08171 18 A2 -0.04662 0.03286 0.00000 0.08283 19 A3 -0.02138 0.03057 0.00025 0.08302 20 A4 0.04615 0.00347 0.00000 0.08686 21 A5 0.00913 -0.04346 0.00019 0.09947 22 A6 -0.01891 0.01205 0.00008 0.10104 23 A7 -0.00004 0.05159 0.00002 0.14900 24 A8 -0.00980 -0.02418 0.00000 0.14911 25 A9 0.00976 -0.02201 0.00000 0.15989 26 A10 -0.10787 0.09103 0.00084 0.16251 27 A11 0.04681 -0.04162 0.00000 0.19278 28 A12 0.02187 -0.02139 0.00094 0.28002 29 A13 -0.04635 0.03714 0.00001 0.36023 30 A14 -0.00953 0.01144 0.00000 0.36030 31 A15 0.01919 -0.01162 0.00000 0.36030 32 A16 -0.10786 0.09103 0.00000 0.36050 33 A17 -0.00953 0.01144 0.00000 0.36057 34 A18 -0.04635 0.03714 0.00000 0.36057 35 A19 0.02187 -0.02139 -0.00006 0.36064 36 A20 0.04681 -0.04162 0.00007 0.36132 37 A21 0.01919 -0.01163 0.00000 0.36367 38 A22 -0.00004 0.05159 -0.00047 0.37761 39 A23 0.00975 -0.02201 0.00000 0.39306 40 A24 -0.00980 -0.02419 -0.00033 0.41003 41 A25 0.10832 -0.10265 0.00000 0.41571 42 A26 0.00912 -0.04346 -0.00180 0.47266 43 A27 0.04615 0.00347 0.000001000.00000 44 A28 -0.02138 0.03057 0.000001000.00000 45 A29 -0.04662 0.03286 0.000001000.00000 46 A30 -0.01890 0.01205 0.000001000.00000 47 D1 0.05425 -0.06578 0.000001000.00000 48 D2 0.05242 -0.07588 0.000001000.00000 49 D3 0.16567 -0.11796 0.000001000.00000 50 D4 0.16384 -0.12806 0.000001000.00000 51 D5 -0.01403 0.03684 0.000001000.00000 52 D6 -0.01587 0.02674 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00051 -0.00088 0.000001000.00000 55 D9 0.01191 -0.00361 0.000001000.00000 56 D10 -0.01191 0.00361 0.000001000.00000 57 D11 -0.01141 0.00273 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00051 0.00087 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01141 -0.00274 0.000001000.00000 62 D16 0.05517 -0.03222 0.000001000.00000 63 D17 0.16623 -0.12245 0.000001000.00000 64 D18 -0.01326 0.02858 0.000001000.00000 65 D19 0.05289 -0.02258 0.000001000.00000 66 D20 0.16394 -0.11281 0.000001000.00000 67 D21 -0.01555 0.03822 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00038 -0.00237 0.000001000.00000 70 D24 0.01174 -0.00672 0.000001000.00000 71 D25 -0.01174 0.00671 0.000001000.00000 72 D26 -0.01136 0.00435 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00038 0.00236 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01136 -0.00435 0.000001000.00000 77 D31 -0.05518 0.03222 0.000001000.00000 78 D32 -0.05289 0.02258 0.000001000.00000 79 D33 0.01326 -0.02857 0.000001000.00000 80 D34 0.01555 -0.03822 0.000001000.00000 81 D35 -0.16624 0.12246 0.000001000.00000 82 D36 -0.16394 0.11281 0.000001000.00000 83 D37 -0.05424 0.06578 0.000001000.00000 84 D38 0.01404 -0.03684 0.000001000.00000 85 D39 -0.16567 0.11796 0.000001000.00000 86 D40 -0.05241 0.07589 0.000001000.00000 87 D41 0.01587 -0.02674 0.000001000.00000 88 D42 -0.16384 0.12806 0.000001000.00000 RFO step: Lambda0=2.576810697D-06 Lambda=-2.38090438D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234246 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00099 0.00000 -0.00130 -0.00130 2.61170 R2 4.01356 0.00142 0.00000 0.00524 0.00524 4.01880 R3 2.02981 -0.00004 0.00000 -0.00016 -0.00016 2.02965 R4 2.03026 0.00003 0.00000 0.00010 0.00010 2.03036 R5 2.61383 -0.00040 0.00000 -0.00145 -0.00145 2.61238 R6 2.03463 -0.00025 0.00000 0.00004 0.00004 2.03467 R7 4.00869 0.00073 0.00000 0.00815 0.00815 4.01684 R8 2.02994 -0.00004 0.00000 -0.00013 -0.00013 2.02981 R9 2.03044 0.00002 0.00000 0.00012 0.00012 2.03057 R10 2.61383 -0.00040 0.00000 -0.00145 -0.00145 2.61238 R11 2.03044 0.00002 0.00000 0.00012 0.00012 2.03057 R12 2.02994 -0.00004 0.00000 -0.00013 -0.00013 2.02981 R13 2.61300 -0.00099 0.00000 -0.00130 -0.00130 2.61170 R14 2.03463 -0.00025 0.00000 0.00004 0.00004 2.03467 R15 2.03026 0.00003 0.00000 0.00010 0.00010 2.03036 R16 2.02981 -0.00004 0.00000 -0.00016 -0.00016 2.02965 A1 1.80810 -0.00002 0.00000 0.00071 0.00071 1.80881 A2 2.08737 -0.00008 0.00000 -0.00054 -0.00054 2.08683 A3 2.07188 0.00007 0.00000 0.00030 0.00030 2.07217 A4 1.76442 0.00017 0.00000 0.00135 0.00135 1.76577 A5 1.60185 -0.00026 0.00000 -0.00254 -0.00254 1.59931 A6 1.99931 0.00006 0.00000 0.00046 0.00046 1.99977 A7 2.11881 0.00027 0.00000 -0.00032 -0.00032 2.11849 A8 2.05040 -0.00013 0.00000 0.00096 0.00096 2.05136 A9 2.05025 -0.00014 0.00000 0.00040 0.00040 2.05065 A10 1.80898 0.00006 0.00000 0.00015 0.00015 1.80913 A11 2.08592 -0.00005 0.00000 -0.00091 -0.00091 2.08500 A12 2.07175 0.00004 0.00000 0.00176 0.00176 2.07351 A13 1.76513 0.00010 0.00000 -0.00204 -0.00204 1.76309 A14 1.60571 -0.00032 0.00000 -0.00107 -0.00107 1.60464 A15 1.99811 0.00009 0.00000 0.00077 0.00077 1.99888 A16 1.80898 0.00006 0.00000 0.00015 0.00015 1.80913 A17 1.60571 -0.00032 0.00000 -0.00107 -0.00107 1.60464 A18 1.76513 0.00010 0.00000 -0.00204 -0.00204 1.76309 A19 2.07175 0.00004 0.00000 0.00176 0.00176 2.07351 A20 2.08592 -0.00005 0.00000 -0.00091 -0.00091 2.08500 A21 1.99811 0.00009 0.00000 0.00077 0.00077 1.99888 A22 2.11881 0.00027 0.00000 -0.00032 -0.00032 2.11849 A23 2.05025 -0.00014 0.00000 0.00040 0.00040 2.05065 A24 2.05040 -0.00013 0.00000 0.00096 0.00096 2.05136 A25 1.80810 -0.00002 0.00000 0.00071 0.00071 1.80881 A26 1.60185 -0.00026 0.00000 -0.00254 -0.00254 1.59931 A27 1.76442 0.00017 0.00000 0.00135 0.00135 1.76577 A28 2.07188 0.00007 0.00000 0.00030 0.00030 2.07217 A29 2.08737 -0.00008 0.00000 -0.00054 -0.00054 2.08683 A30 1.99931 0.00006 0.00000 0.00046 0.00046 1.99977 D1 1.12408 -0.00021 0.00000 -0.00058 -0.00058 1.12350 D2 -1.63206 -0.00019 0.00000 -0.00370 -0.00370 -1.63576 D3 3.06856 -0.00005 0.00000 0.00134 0.00134 3.06990 D4 0.31242 -0.00003 0.00000 -0.00178 -0.00178 0.31064 D5 -0.61641 0.00008 0.00000 0.00191 0.00191 -0.61450 D6 2.91063 0.00010 0.00000 -0.00121 -0.00121 2.90942 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09668 0.00001 0.00000 0.00031 0.00031 -2.09636 D9 2.17152 -0.00002 0.00000 0.00026 0.00026 2.17179 D10 -2.17153 0.00002 0.00000 -0.00027 -0.00027 -2.17180 D11 2.01498 0.00003 0.00000 0.00005 0.00005 2.01503 D12 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09667 -0.00001 0.00000 -0.00032 -0.00032 2.09635 D14 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 -2.01499 -0.00003 0.00000 -0.00006 -0.00006 -2.01504 D16 -1.12452 0.00017 0.00000 0.00087 0.00087 -1.12366 D17 -3.06981 0.00003 0.00000 0.00374 0.00374 -3.06607 D18 0.62105 -0.00017 0.00000 0.00029 0.00029 0.62134 D19 1.63165 0.00015 0.00000 0.00410 0.00410 1.63575 D20 -0.31364 0.00001 0.00000 0.00697 0.00697 -0.30666 D21 -2.90596 -0.00018 0.00000 0.00352 0.00352 -2.90244 D22 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.09786 -0.00004 0.00000 0.00154 0.00154 2.09940 D24 -2.17058 -0.00001 0.00000 0.00182 0.00182 -2.16876 D25 2.17058 0.00001 0.00000 -0.00182 -0.00182 2.16875 D26 -2.01475 -0.00003 0.00000 -0.00028 -0.00028 -2.01503 D27 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09786 0.00005 0.00000 -0.00155 -0.00155 -2.09941 D29 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.01475 0.00003 0.00000 0.00027 0.00027 2.01502 D31 1.12453 -0.00017 0.00000 -0.00087 -0.00087 1.12366 D32 -1.63165 -0.00015 0.00000 -0.00410 -0.00410 -1.63575 D33 -0.62105 0.00017 0.00000 -0.00029 -0.00029 -0.62134 D34 2.90596 0.00018 0.00000 -0.00352 -0.00352 2.90244 D35 3.06981 -0.00003 0.00000 -0.00374 -0.00374 3.06608 D36 0.31364 -0.00001 0.00000 -0.00697 -0.00697 0.30667 D37 -1.12408 0.00021 0.00000 0.00059 0.00059 -1.12349 D38 0.61641 -0.00008 0.00000 -0.00190 -0.00190 0.61451 D39 -3.06856 0.00005 0.00000 -0.00134 -0.00134 -3.06990 D40 1.63207 0.00019 0.00000 0.00370 0.00370 1.63577 D41 -2.91063 -0.00010 0.00000 0.00121 0.00121 -2.90942 D42 -0.31242 0.00003 0.00000 0.00178 0.00178 -0.31064 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.009458 0.001800 NO RMS Displacement 0.002342 0.001200 NO Predicted change in Energy=-1.061566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906977 3.845366 0.204823 2 6 0 -2.663221 2.690730 0.275398 3 6 0 -2.123104 1.503310 0.732962 4 6 0 -0.634196 1.039711 -0.711506 5 6 0 -0.717104 2.084765 -1.612641 6 6 0 -0.417348 3.381539 -1.240359 7 1 0 -2.336161 4.735043 -0.216895 8 1 0 -3.539533 2.630847 -0.347318 9 1 0 -1.344629 1.947412 -2.476719 10 1 0 0.369325 3.545301 -0.527124 11 1 0 -0.555031 4.180446 -1.944889 12 1 0 -1.163214 4.022482 0.959690 13 1 0 -2.717415 0.608886 0.709511 14 1 0 -1.397051 1.535819 1.524421 15 1 0 0.142792 1.056367 0.030537 16 1 0 -0.940924 0.055742 -1.013948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382053 0.000000 3 C 2.410574 1.382410 0.000000 4 C 3.214238 2.795851 2.125620 0.000000 5 C 2.796192 2.778355 2.795851 1.382409 0.000000 6 C 2.126659 2.796191 3.214241 2.410574 1.382053 7 H 1.074044 2.128036 3.375162 4.098390 3.404912 8 H 2.108354 1.076701 2.108225 3.332466 3.140916 9 H 3.333036 3.140916 3.332462 2.108225 1.076701 10 H 2.409841 3.251257 3.459732 2.705371 2.119396 11 H 2.561503 3.404908 4.098390 3.375161 2.128035 12 H 1.074419 2.119396 2.705369 3.459722 3.251253 13 H 3.374362 2.127314 1.074127 2.558261 3.401743 14 H 2.708388 2.120627 1.074531 2.414009 3.256505 15 H 3.465608 3.256502 2.414010 1.074531 2.120627 16 H 4.096329 3.401747 2.558261 1.074127 2.127314 6 7 8 9 10 6 C 0.000000 7 H 2.561502 0.000000 8 H 3.333032 2.427500 0.000000 9 H 2.108354 3.723013 3.133534 0.000000 10 H 1.074419 2.971765 4.018424 3.048247 0.000000 11 H 1.074044 2.542826 3.723002 2.427499 1.807734 12 H 2.409842 1.807734 3.048247 4.018424 2.187920 13 H 4.096328 4.246028 2.425096 3.718636 4.436188 14 H 3.465618 3.761534 3.048396 4.022596 3.371489 15 H 2.708387 4.442869 4.022596 3.048396 2.560682 16 H 3.374363 4.947508 3.718646 2.425097 3.759092 11 12 13 14 15 11 H 0.000000 12 H 2.971771 0.000000 13 H 4.947503 3.759091 0.000000 14 H 4.442877 2.560682 1.807385 0.000000 15 H 3.761533 3.371471 2.973555 2.198336 0.000000 16 H 4.246028 4.436179 2.536178 2.973549 1.807385 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 1.063326 1.205383 -0.178397 2 6 0 1.389177 0.000166 0.414345 3 6 0 1.062813 -1.205191 -0.178664 4 6 0 -1.062807 -1.205195 -0.178669 5 6 0 -1.389178 0.000157 0.414344 6 6 0 -1.063333 1.205379 -0.178391 7 1 0 1.271409 2.123586 0.338495 8 1 0 1.566767 -0.000307 1.476299 9 1 0 -1.566767 -0.000321 1.476298 10 1 0 -1.093966 1.278879 -1.249856 11 1 0 -1.271417 2.123578 0.338507 12 1 0 1.093955 1.278876 -1.249862 13 1 0 1.268093 -2.122440 0.341205 14 1 0 1.099174 -1.281801 -1.249843 15 1 0 -1.099162 -1.281798 -1.249849 16 1 0 -1.268085 -2.122448 0.341193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403151 3.7811702 2.3910282 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 229.1051396801 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.602763784 A.U. after 10 cycles Convg = 0.4730D-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 -0.001264492 0.000443965 0.000874626 2 6 0.000666683 0.000176873 -0.000177978 3 6 -0.000974234 -0.000407539 0.000534289 4 6 0.000365922 -0.000824821 -0.000765840 5 6 -0.000102922 0.000416537 0.000568635 6 6 0.000944592 -0.000243874 -0.001268547 7 1 0.000012124 0.000027778 -0.000046219 8 1 0.000303188 0.000036206 0.000065798 9 1 0.000079370 0.000105915 0.000282930 10 1 -0.000145852 0.000007991 0.000095106 11 1 -0.000035213 0.000042555 -0.000000232 12 1 0.000090231 -0.000065465 -0.000133932 13 1 -0.000035191 -0.000005648 0.000163657 14 1 0.000287991 0.000078326 -0.000393809 15 1 -0.000345561 0.000275548 0.000220848 16 1 0.000153363 -0.000064348 -0.000019330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268547 RMS 0.000450569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000904465 RMS 0.000201486 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22163 0.00601 0.00899 0.01416 0.02069 Eigenvalues --- 0.03073 0.04169 0.04687 0.05333 0.06261 Eigenvalues --- 0.06383 0.06482 0.06685 0.06813 0.07165 Eigenvalues --- 0.07881 0.07982 0.08224 0.08288 0.08692 Eigenvalues --- 0.09907 0.10159 0.14914 0.14925 0.15791 Eigenvalues --- 0.15993 0.19276 0.26392 0.36022 0.36030 Eigenvalues --- 0.36030 0.36050 0.36057 0.36057 0.36063 Eigenvalues --- 0.36167 0.36367 0.37511 0.39320 0.41044 Eigenvalues --- 0.41575 0.461571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61965 -0.52771 -0.18418 -0.18418 0.17271 R5 D42 D4 D39 D3 1 0.17271 0.14247 -0.14245 0.11175 -0.11173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 -0.18418 0.00067 -0.22163 2 R2 -0.57943 0.61965 0.00000 0.00601 3 R3 0.00419 0.00050 -0.00041 0.00899 4 R4 0.00346 0.00012 0.00000 0.01416 5 R5 -0.06457 0.17271 0.00000 0.02069 6 R6 0.00000 -0.01893 -0.00041 0.03073 7 R7 0.57955 -0.52771 0.00000 0.04169 8 R8 -0.00418 0.00317 -0.00003 0.04687 9 R9 -0.00346 0.00005 0.00000 0.05333 10 R10 -0.06457 0.17271 0.00000 0.06261 11 R11 -0.00346 0.00005 0.00007 0.06383 12 R12 -0.00418 0.00317 0.00000 0.06482 13 R13 0.06458 -0.18418 0.00000 0.06685 14 R14 0.00000 -0.01893 -0.00007 0.06813 15 R15 0.00346 0.00012 -0.00026 0.07165 16 R16 0.00419 0.00050 0.00000 0.07881 17 A1 0.10810 -0.10114 0.00027 0.07982 18 A2 -0.04673 0.03292 0.00001 0.08224 19 A3 -0.02126 0.03324 0.00000 0.08288 20 A4 0.04617 0.01085 0.00000 0.08692 21 A5 0.00937 -0.06643 0.00005 0.09907 22 A6 -0.01884 0.01621 -0.00002 0.10159 23 A7 0.00003 0.05510 0.00001 0.14914 24 A8 -0.00981 -0.02043 0.00000 0.14925 25 A9 0.00979 -0.02228 0.00024 0.15791 26 A10 -0.10820 0.09170 0.00000 0.15993 27 A11 0.04656 -0.04807 0.00000 0.19276 28 A12 0.02173 -0.00798 0.00140 0.26392 29 A13 -0.04637 0.02263 0.00000 0.36022 30 A14 -0.00913 0.00788 0.00000 0.36030 31 A15 0.01902 -0.00852 0.00000 0.36030 32 A16 -0.10819 0.09169 0.00001 0.36050 33 A17 -0.00914 0.00788 0.00000 0.36057 34 A18 -0.04637 0.02262 0.00000 0.36057 35 A19 0.02173 -0.00798 0.00002 0.36063 36 A20 0.04656 -0.04806 -0.00011 0.36167 37 A21 0.01903 -0.00852 0.00000 0.36367 38 A22 0.00003 0.05511 -0.00073 0.37511 39 A23 0.00979 -0.02228 0.00000 0.39320 40 A24 -0.00981 -0.02044 0.00024 0.41044 41 A25 0.10810 -0.10114 0.00000 0.41575 42 A26 0.00937 -0.06643 -0.00015 0.46157 43 A27 0.04617 0.01085 0.000001000.00000 44 A28 -0.02126 0.03324 0.000001000.00000 45 A29 -0.04673 0.03292 0.000001000.00000 46 A30 -0.01884 0.01621 0.000001000.00000 47 D1 0.05482 -0.06986 0.000001000.00000 48 D2 0.05272 -0.10057 0.000001000.00000 49 D3 0.16604 -0.11173 0.000001000.00000 50 D4 0.16394 -0.14245 0.000001000.00000 51 D5 -0.01364 0.05827 0.000001000.00000 52 D6 -0.01575 0.02756 0.000001000.00000 53 D7 0.00000 -0.00003 0.000001000.00000 54 D8 0.00063 0.00258 0.000001000.00000 55 D9 0.01200 0.00001 0.000001000.00000 56 D10 -0.01201 -0.00006 0.000001000.00000 57 D11 -0.01138 0.00255 0.000001000.00000 58 D12 0.00000 -0.00003 0.000001000.00000 59 D13 -0.00063 -0.00264 0.000001000.00000 60 D14 0.00000 -0.00003 0.000001000.00000 61 D15 0.01138 -0.00261 0.000001000.00000 62 D16 0.05466 -0.02771 0.000001000.00000 63 D17 0.16585 -0.09705 0.000001000.00000 64 D18 -0.01379 0.03404 0.000001000.00000 65 D19 0.05267 0.00336 0.000001000.00000 66 D20 0.16386 -0.06597 0.000001000.00000 67 D21 -0.01578 0.06512 0.000001000.00000 68 D22 0.00000 -0.00003 0.000001000.00000 69 D23 0.00036 0.01061 0.000001000.00000 70 D24 0.01175 0.00663 0.000001000.00000 71 D25 -0.01174 -0.00669 0.000001000.00000 72 D26 -0.01139 0.00395 0.000001000.00000 73 D27 0.00000 -0.00003 0.000001000.00000 74 D28 -0.00036 -0.01066 0.000001000.00000 75 D29 0.00000 -0.00003 0.000001000.00000 76 D30 0.01139 -0.00401 0.000001000.00000 77 D31 -0.05467 0.02774 0.000001000.00000 78 D32 -0.05267 -0.00334 0.000001000.00000 79 D33 0.01378 -0.03402 0.000001000.00000 80 D34 0.01579 -0.06510 0.000001000.00000 81 D35 -0.16586 0.09707 0.000001000.00000 82 D36 -0.16385 0.06599 0.000001000.00000 83 D37 -0.05481 0.06988 0.000001000.00000 84 D38 0.01365 -0.05825 0.000001000.00000 85 D39 -0.16604 0.11175 0.000001000.00000 86 D40 -0.05271 0.10060 0.000001000.00000 87 D41 0.01574 -0.02753 0.000001000.00000 88 D42 -0.16394 0.14247 0.000001000.00000 RFO step: Lambda0=2.024661360D-06 Lambda=-3.52180169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379067 RMS(Int)= 0.00001881 Iteration 2 RMS(Cart)= 0.00001765 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61170 -0.00012 0.00000 0.00110 0.00110 2.61280 R2 4.01880 0.00090 0.00000 0.00684 0.00684 4.02564 R3 2.02965 0.00004 0.00000 0.00014 0.00014 2.02979 R4 2.03036 -0.00004 0.00000 -0.00018 -0.00018 2.03018 R5 2.61238 0.00020 0.00000 -0.00069 -0.00069 2.61168 R6 2.03467 -0.00029 0.00000 -0.00073 -0.00073 2.03394 R7 4.01684 0.00040 0.00000 0.01687 0.01687 4.03371 R8 2.02981 0.00002 0.00000 0.00005 0.00005 2.02985 R9 2.03057 -0.00009 0.00000 -0.00044 -0.00044 2.03013 R10 2.61238 0.00020 0.00000 -0.00069 -0.00069 2.61168 R11 2.03057 -0.00009 0.00000 -0.00044 -0.00044 2.03013 R12 2.02981 0.00002 0.00000 0.00005 0.00005 2.02985 R13 2.61170 -0.00012 0.00000 0.00110 0.00110 2.61281 R14 2.03467 -0.00029 0.00000 -0.00073 -0.00073 2.03394 R15 2.03036 -0.00004 0.00000 -0.00018 -0.00018 2.03018 R16 2.02965 0.00004 0.00000 0.00014 0.00014 2.02979 A1 1.80881 -0.00019 0.00000 -0.00166 -0.00165 1.80716 A2 2.08683 0.00005 0.00000 0.00146 0.00146 2.08829 A3 2.07217 0.00004 0.00000 0.00060 0.00059 2.07276 A4 1.76577 0.00011 0.00000 0.00103 0.00103 1.76679 A5 1.59931 -0.00010 0.00000 -0.00499 -0.00500 1.59431 A6 1.99977 0.00000 0.00000 0.00077 0.00077 2.00054 A7 2.11849 0.00069 0.00000 0.00547 0.00544 2.12394 A8 2.05136 -0.00033 0.00000 -0.00020 -0.00023 2.05114 A9 2.05065 -0.00032 0.00000 -0.00080 -0.00083 2.04982 A10 1.80913 -0.00012 0.00000 -0.00347 -0.00346 1.80568 A11 2.08500 0.00008 0.00000 0.00147 0.00145 2.08645 A12 2.07351 -0.00002 0.00000 0.00282 0.00279 2.07630 A13 1.76309 0.00015 0.00000 -0.00341 -0.00341 1.75968 A14 1.60464 -0.00025 0.00000 -0.00488 -0.00488 1.59976 A15 1.99888 0.00004 0.00000 0.00190 0.00187 2.00076 A16 1.80913 -0.00012 0.00000 -0.00347 -0.00346 1.80567 A17 1.60464 -0.00025 0.00000 -0.00488 -0.00487 1.59977 A18 1.76309 0.00015 0.00000 -0.00341 -0.00342 1.75967 A19 2.07351 -0.00002 0.00000 0.00281 0.00279 2.07630 A20 2.08500 0.00008 0.00000 0.00148 0.00145 2.08645 A21 1.99888 0.00004 0.00000 0.00190 0.00187 2.00076 A22 2.11849 0.00069 0.00000 0.00547 0.00544 2.12394 A23 2.05065 -0.00032 0.00000 -0.00080 -0.00083 2.04982 A24 2.05136 -0.00033 0.00000 -0.00020 -0.00023 2.05114 A25 1.80881 -0.00019 0.00000 -0.00166 -0.00165 1.80716 A26 1.59931 -0.00010 0.00000 -0.00500 -0.00501 1.59430 A27 1.76577 0.00011 0.00000 0.00103 0.00103 1.76680 A28 2.07217 0.00004 0.00000 0.00060 0.00059 2.07277 A29 2.08683 0.00005 0.00000 0.00146 0.00145 2.08828 A30 1.99977 0.00000 0.00000 0.00077 0.00077 2.00054 D1 1.12350 -0.00008 0.00000 0.00276 0.00276 1.12626 D2 -1.63576 -0.00013 0.00000 -0.01009 -0.01009 -1.64585 D3 3.06990 -0.00006 0.00000 0.00358 0.00359 3.07349 D4 0.31064 -0.00010 0.00000 -0.00927 -0.00927 0.30137 D5 -0.61450 0.00013 0.00000 0.00949 0.00950 -0.60501 D6 2.90942 0.00008 0.00000 -0.00336 -0.00336 2.90606 D7 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D8 -2.09636 0.00002 0.00000 0.00111 0.00111 -2.09525 D9 2.17179 0.00002 0.00000 0.00135 0.00135 2.17314 D10 -2.17180 -0.00002 0.00000 -0.00141 -0.00141 -2.17321 D11 2.01503 -0.00001 0.00000 -0.00027 -0.00027 2.01476 D12 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D13 2.09635 -0.00002 0.00000 -0.00118 -0.00117 2.09518 D14 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D15 -2.01504 0.00001 0.00000 0.00021 0.00021 -2.01483 D16 -1.12366 0.00005 0.00000 -0.00182 -0.00183 -1.12548 D17 -3.06607 -0.00009 0.00000 0.00415 0.00415 -3.06192 D18 0.62134 -0.00032 0.00000 -0.00875 -0.00877 0.61258 D19 1.63575 0.00009 0.00000 0.01115 0.01115 1.64690 D20 -0.30666 -0.00005 0.00000 0.01712 0.01712 -0.28954 D21 -2.90244 -0.00028 0.00000 0.00422 0.00421 -2.89823 D22 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D23 2.09940 -0.00011 0.00000 0.00081 0.00082 2.10021 D24 -2.16876 -0.00011 0.00000 0.00119 0.00119 -2.16757 D25 2.16875 0.00011 0.00000 -0.00125 -0.00125 2.16750 D26 -2.01503 -0.00001 0.00000 -0.00041 -0.00041 -2.01544 D27 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D28 -2.09941 0.00011 0.00000 -0.00087 -0.00088 -2.10028 D29 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D30 2.01502 0.00001 0.00000 0.00034 0.00034 2.01536 D31 1.12366 -0.00005 0.00000 0.00185 0.00185 1.12551 D32 -1.63575 -0.00009 0.00000 -0.01112 -0.01112 -1.64687 D33 -0.62134 0.00032 0.00000 0.00878 0.00879 -0.61255 D34 2.90244 0.00028 0.00000 -0.00419 -0.00418 2.89826 D35 3.06608 0.00009 0.00000 -0.00412 -0.00413 3.06195 D36 0.30667 0.00005 0.00000 -0.01709 -0.01710 0.28957 D37 -1.12349 0.00008 0.00000 -0.00274 -0.00274 -1.12623 D38 0.61451 -0.00013 0.00000 -0.00947 -0.00947 0.60504 D39 -3.06990 0.00006 0.00000 -0.00356 -0.00356 -3.07346 D40 1.63577 0.00013 0.00000 0.01011 0.01012 1.64589 D41 -2.90942 -0.00008 0.00000 0.00338 0.00339 -2.90603 D42 -0.31064 0.00010 0.00000 0.00929 0.00929 -0.30134 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.015437 0.001800 NO RMS Displacement 0.003793 0.001200 NO Predicted change in Energy=-1.669033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908496 3.847886 0.205107 2 6 0 -2.661900 2.690739 0.276363 3 6 0 -2.126215 1.502736 0.736509 4 6 0 -0.631035 1.037200 -0.714007 5 6 0 -0.716159 2.084884 -1.611311 6 6 0 -0.416352 3.383274 -1.242553 7 1 0 -2.339034 4.737170 -0.216253 8 1 0 -3.542908 2.632189 -0.339149 9 1 0 -1.336509 1.945142 -2.479699 10 1 0 0.366647 3.549412 -0.525974 11 1 0 -0.553875 4.181292 -1.948238 12 1 0 -1.160878 4.025000 0.956023 13 1 0 -2.719907 0.608001 0.708492 14 1 0 -1.396892 1.531717 1.524774 15 1 0 0.141886 1.052648 0.031961 16 1 0 -0.942162 0.054477 -1.016100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382637 0.000000 3 C 2.414439 1.382044 0.000000 4 C 3.221278 2.799899 2.134545 0.000000 5 C 2.798074 2.777819 2.799896 1.382043 0.000000 6 C 2.130277 2.798070 3.221296 2.414439 1.382637 7 H 1.074120 2.129505 3.378552 4.105460 3.408010 8 H 2.108420 1.076317 2.107066 3.341185 3.147769 9 H 3.340028 3.147770 3.341161 2.107064 1.076317 10 H 2.408286 3.248563 3.463684 2.709601 2.120205 11 H 2.565747 3.407986 4.105458 3.378549 2.129503 12 H 1.074326 2.120202 2.709590 3.463623 3.248543 13 H 3.377667 2.127885 1.074153 2.563416 3.402598 14 H 2.714387 2.121818 1.074297 2.417277 3.256443 15 H 3.470937 3.256423 2.417282 1.074297 2.121815 16 H 4.100622 3.402622 2.563411 1.074153 2.127887 6 7 8 9 10 6 C 0.000000 7 H 2.565742 0.000000 8 H 3.340003 2.428037 0.000000 9 H 2.108422 3.731443 3.149951 0.000000 10 H 1.074326 2.971095 4.020053 3.048190 0.000000 11 H 1.074120 2.548641 3.731382 2.428031 1.808166 12 H 2.408292 1.808167 3.048190 4.020055 2.180787 13 H 4.100620 4.248558 2.423266 3.723747 4.438763 14 H 3.470998 3.767457 3.048055 4.026211 3.374423 15 H 2.714376 4.448852 4.026212 3.048054 2.568198 16 H 3.377669 4.951628 3.723808 2.423271 3.764011 11 12 13 14 15 11 H 0.000000 12 H 2.971129 0.000000 13 H 4.951597 3.764003 0.000000 14 H 4.448903 2.568198 1.808297 0.000000 15 H 3.767450 3.374309 2.974099 2.196779 0.000000 16 H 4.248558 4.438712 2.537910 2.974065 1.808297 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 1.065116 1.207497 -0.177699 2 6 0 1.388910 0.000052 0.412994 3 6 0 1.067295 -1.206941 -0.178426 4 6 0 -1.067251 -1.206969 -0.178458 5 6 0 -1.388910 -0.000004 0.412993 6 6 0 -1.065160 1.207470 -0.177666 7 1 0 1.274292 2.125209 0.339779 8 1 0 1.574975 -0.000943 1.473105 9 1 0 -1.574976 -0.001036 1.473105 10 1 0 -1.090429 1.282031 -1.249103 11 1 0 -1.274349 2.125157 0.339852 12 1 0 1.090357 1.282018 -1.249140 13 1 0 1.268984 -2.123343 0.344387 14 1 0 1.098426 -1.286167 -1.249345 15 1 0 -1.098353 -1.286155 -1.249382 16 1 0 -1.268926 -2.123396 0.344316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309326 3.7726699 2.3838205 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 228.9168797012 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) = -231.602772087 A.U. after 10 cycles Convg = 0.5730D-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 -0.000240792 -0.000473824 0.000292846 2 6 -0.000053956 -0.000018171 0.000969440 3 6 -0.000872854 0.000572338 -0.000041379 4 6 0.000119398 0.000263437 -0.001003981 5 6 0.000916327 -0.000320271 0.000028109 6 6 0.000129328 -0.000588946 -0.000066195 7 1 -0.000083885 -0.000151097 0.000046446 8 1 0.000333405 -0.000030283 -0.000493856 9 1 -0.000473166 0.000220930 0.000288631 10 1 0.000116734 -0.000043226 -0.000166693 11 1 -0.000003065 -0.000176039 -0.000031587 12 1 -0.000169821 0.000046300 0.000111361 13 1 -0.000139109 0.000216979 0.000355253 14 1 0.000293837 0.000128328 -0.000334824 15 1 -0.000273856 0.000304828 0.000216010 16 1 0.000401475 0.000048718 -0.000169582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003981 RMS 0.000367485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000887959 RMS 0.000236063 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21853 0.00601 0.01173 0.01420 0.01850 Eigenvalues --- 0.02059 0.04139 0.04872 0.05319 0.06182 Eigenvalues --- 0.06279 0.06466 0.06663 0.06681 0.07102 Eigenvalues --- 0.07851 0.07878 0.08248 0.08290 0.08702 Eigenvalues --- 0.09891 0.10225 0.14993 0.14997 0.15804 Eigenvalues --- 0.15949 0.19282 0.25749 0.36021 0.36030 Eigenvalues --- 0.36030 0.36051 0.36057 0.36057 0.36074 Eigenvalues --- 0.36168 0.36367 0.37368 0.39323 0.41078 Eigenvalues --- 0.41588 0.463481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.62463 -0.53203 -0.18468 -0.18468 0.17278 R5 D42 D4 D39 D3 1 0.17278 0.13322 -0.13322 0.11056 -0.11056 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 -0.18468 -0.00022 -0.21853 2 R2 -0.57871 0.62463 0.00000 0.00601 3 R3 0.00420 0.00002 0.00017 0.01173 4 R4 0.00348 -0.00001 0.00000 0.01420 5 R5 -0.06448 0.17278 0.00037 0.01850 6 R6 0.00000 -0.01782 0.00000 0.02059 7 R7 0.58046 -0.53203 0.00000 0.04139 8 R8 -0.00417 0.00259 -0.00031 0.04872 9 R9 -0.00344 -0.00023 0.00000 0.05319 10 R10 -0.06448 0.17278 0.00006 0.06182 11 R11 -0.00344 -0.00023 0.00000 0.06279 12 R12 -0.00417 0.00259 0.00000 0.06466 13 R13 0.06467 -0.18468 0.00000 0.06663 14 R14 0.00000 -0.01782 -0.00018 0.06681 15 R15 0.00348 -0.00001 0.00014 0.07102 16 R16 0.00420 0.00002 0.00012 0.07851 17 A1 0.10750 -0.10723 0.00000 0.07878 18 A2 -0.04656 0.03555 0.00014 0.08248 19 A3 -0.02074 0.03357 0.00000 0.08290 20 A4 0.04624 0.00263 0.00000 0.08702 21 A5 0.00976 -0.06498 0.00001 0.09891 22 A6 -0.01851 0.01917 0.00027 0.10225 23 A7 0.00016 0.04773 0.00011 0.14993 24 A8 -0.00985 -0.01913 0.00000 0.14997 25 A9 0.00990 -0.01961 0.00113 0.15804 26 A10 -0.10881 0.08760 0.00000 0.15949 27 A11 0.04580 -0.04318 0.00000 0.19282 28 A12 0.02089 -0.00627 0.00013 0.25749 29 A13 -0.04633 0.01539 0.00002 0.36021 30 A14 -0.00820 0.00025 0.00000 0.36030 31 A15 0.01842 -0.00399 0.00000 0.36030 32 A16 -0.10880 0.08760 -0.00004 0.36051 33 A17 -0.00820 0.00025 0.00000 0.36057 34 A18 -0.04633 0.01539 0.00000 0.36057 35 A19 0.02089 -0.00627 -0.00020 0.36074 36 A20 0.04580 -0.04318 -0.00010 0.36168 37 A21 0.01842 -0.00399 0.00000 0.36367 38 A22 0.00016 0.04773 0.00005 0.37368 39 A23 0.00990 -0.01961 0.00000 0.39323 40 A24 -0.00985 -0.01913 -0.00002 0.41078 41 A25 0.10750 -0.10723 0.00000 0.41588 42 A26 0.00976 -0.06498 -0.00175 0.46348 43 A27 0.04624 0.00263 0.000001000.00000 44 A28 -0.02074 0.03358 0.000001000.00000 45 A29 -0.04656 0.03555 0.000001000.00000 46 A30 -0.01851 0.01917 0.000001000.00000 47 D1 0.05575 -0.05521 0.000001000.00000 48 D2 0.05311 -0.07786 0.000001000.00000 49 D3 0.16697 -0.11056 0.000001000.00000 50 D4 0.16433 -0.13322 0.000001000.00000 51 D5 -0.01291 0.07463 0.000001000.00000 52 D6 -0.01555 0.05198 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00087 0.00183 0.000001000.00000 55 D9 0.01204 -0.00315 0.000001000.00000 56 D10 -0.01204 0.00314 0.000001000.00000 57 D11 -0.01117 0.00498 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00087 -0.00184 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01118 -0.00498 0.000001000.00000 62 D16 0.05317 -0.04293 0.000001000.00000 63 D17 0.16509 -0.10282 0.000001000.00000 64 D18 -0.01505 0.00797 0.000001000.00000 65 D19 0.05183 -0.02021 0.000001000.00000 66 D20 0.16375 -0.08010 0.000001000.00000 67 D21 -0.01638 0.03069 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00048 0.00874 0.000001000.00000 70 D24 0.01182 0.00660 0.000001000.00000 71 D25 -0.01182 -0.00660 0.000001000.00000 72 D26 -0.01134 0.00214 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00048 -0.00874 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01134 -0.00214 0.000001000.00000 77 D31 -0.05317 0.04294 0.000001000.00000 78 D32 -0.05183 0.02021 0.000001000.00000 79 D33 0.01504 -0.00797 0.000001000.00000 80 D34 0.01638 -0.03069 0.000001000.00000 81 D35 -0.16509 0.10282 0.000001000.00000 82 D36 -0.16375 0.08010 0.000001000.00000 83 D37 -0.05574 0.05521 0.000001000.00000 84 D38 0.01291 -0.07463 0.000001000.00000 85 D39 -0.16696 0.11056 0.000001000.00000 86 D40 -0.05311 0.07787 0.000001000.00000 87 D41 0.01555 -0.05197 0.000001000.00000 88 D42 -0.16433 0.13322 0.000001000.00000 RFO step: Lambda0=2.292381192D-07 Lambda=-2.90768350D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280506 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61280 -0.00065 0.00000 -0.00100 -0.00100 2.61180 R2 4.02564 0.00053 0.00000 0.00621 0.00621 4.03185 R3 2.02979 -0.00011 0.00000 -0.00026 -0.00026 2.02953 R4 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03008 R5 2.61168 -0.00089 0.00000 -0.00091 -0.00091 2.61077 R6 2.03394 0.00001 0.00000 0.00029 0.00029 2.03423 R7 4.03371 0.00080 0.00000 0.00483 0.00483 4.03854 R8 2.02985 -0.00011 0.00000 -0.00031 -0.00031 2.02954 R9 2.03013 -0.00004 0.00000 -0.00020 -0.00020 2.02993 R10 2.61168 -0.00089 0.00000 -0.00091 -0.00091 2.61077 R11 2.03013 -0.00004 0.00000 -0.00020 -0.00020 2.02993 R12 2.02985 -0.00011 0.00000 -0.00031 -0.00031 2.02954 R13 2.61281 -0.00065 0.00000 -0.00100 -0.00100 2.61180 R14 2.03394 0.00001 0.00000 0.00029 0.00029 2.03423 R15 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03008 R16 2.02979 -0.00011 0.00000 -0.00026 -0.00026 2.02953 A1 1.80716 0.00011 0.00000 -0.00123 -0.00123 1.80593 A2 2.08829 -0.00012 0.00000 0.00009 0.00009 2.08837 A3 2.07276 -0.00002 0.00000 0.00028 0.00028 2.07304 A4 1.76679 0.00000 0.00000 -0.00207 -0.00207 1.76472 A5 1.59431 0.00010 0.00000 0.00124 0.00124 1.59555 A6 2.00054 0.00003 0.00000 0.00079 0.00079 2.00133 A7 2.12394 -0.00026 0.00000 -0.00208 -0.00208 2.12186 A8 2.05114 0.00005 0.00000 0.00017 0.00017 2.05131 A9 2.04982 0.00014 0.00000 0.00083 0.00083 2.05065 A10 1.80568 0.00008 0.00000 -0.00096 -0.00097 1.80471 A11 2.08645 -0.00004 0.00000 0.00072 0.00072 2.08717 A12 2.07630 -0.00006 0.00000 0.00004 0.00004 2.07634 A13 1.75968 0.00019 0.00000 -0.00071 -0.00071 1.75897 A14 1.59976 -0.00022 0.00000 -0.00181 -0.00181 1.59796 A15 2.00076 0.00007 0.00000 0.00101 0.00100 2.00176 A16 1.80567 0.00008 0.00000 -0.00096 -0.00097 1.80471 A17 1.59977 -0.00022 0.00000 -0.00181 -0.00181 1.59796 A18 1.75967 0.00019 0.00000 -0.00072 -0.00071 1.75896 A19 2.07630 -0.00006 0.00000 0.00004 0.00004 2.07634 A20 2.08645 -0.00004 0.00000 0.00073 0.00072 2.08718 A21 2.00076 0.00007 0.00000 0.00101 0.00100 2.00176 A22 2.12394 -0.00026 0.00000 -0.00208 -0.00208 2.12186 A23 2.04982 0.00014 0.00000 0.00083 0.00083 2.05065 A24 2.05114 0.00005 0.00000 0.00017 0.00017 2.05131 A25 1.80716 0.00011 0.00000 -0.00123 -0.00123 1.80593 A26 1.59430 0.00010 0.00000 0.00124 0.00124 1.59554 A27 1.76680 0.00000 0.00000 -0.00207 -0.00207 1.76473 A28 2.07277 -0.00002 0.00000 0.00028 0.00028 2.07304 A29 2.08828 -0.00012 0.00000 0.00009 0.00008 2.08837 A30 2.00054 0.00003 0.00000 0.00079 0.00079 2.00132 D1 1.12626 -0.00004 0.00000 0.00340 0.00340 1.12966 D2 -1.64585 0.00013 0.00000 0.00647 0.00647 -1.63938 D3 3.07349 -0.00003 0.00000 -0.00001 -0.00001 3.07348 D4 0.30137 0.00014 0.00000 0.00306 0.00306 0.30443 D5 -0.60501 -0.00023 0.00000 0.00257 0.00257 -0.60244 D6 2.90606 -0.00006 0.00000 0.00564 0.00564 2.91170 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 -2.09525 -0.00003 0.00000 -0.00045 -0.00044 -2.09570 D9 2.17314 -0.00009 0.00000 -0.00129 -0.00129 2.17185 D10 -2.17321 0.00009 0.00000 0.00129 0.00129 -2.17192 D11 2.01476 0.00006 0.00000 0.00084 0.00084 2.01560 D12 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D13 2.09518 0.00003 0.00000 0.00044 0.00044 2.09562 D14 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D15 -2.01483 -0.00006 0.00000 -0.00085 -0.00084 -2.01568 D16 -1.12548 0.00006 0.00000 -0.00353 -0.00353 -1.12901 D17 -3.06192 -0.00021 0.00000 -0.00231 -0.00231 -3.06423 D18 0.61258 -0.00018 0.00000 -0.00625 -0.00625 0.60633 D19 1.64690 -0.00013 0.00000 -0.00673 -0.00673 1.64017 D20 -0.28954 -0.00040 0.00000 -0.00551 -0.00551 -0.29505 D21 -2.89823 -0.00037 0.00000 -0.00945 -0.00945 -2.90768 D22 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D23 2.10021 -0.00011 0.00000 -0.00065 -0.00065 2.09956 D24 -2.16757 -0.00006 0.00000 -0.00012 -0.00012 -2.16769 D25 2.16750 0.00007 0.00000 0.00012 0.00012 2.16762 D26 -2.01544 -0.00004 0.00000 -0.00054 -0.00054 -2.01597 D27 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D28 -2.10028 0.00011 0.00000 0.00065 0.00065 -2.09963 D29 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D30 2.01536 0.00004 0.00000 0.00054 0.00054 2.01590 D31 1.12551 -0.00006 0.00000 0.00353 0.00353 1.12904 D32 -1.64687 0.00013 0.00000 0.00673 0.00673 -1.64014 D33 -0.61255 0.00018 0.00000 0.00625 0.00625 -0.60630 D34 2.89826 0.00037 0.00000 0.00945 0.00945 2.90771 D35 3.06195 0.00021 0.00000 0.00231 0.00231 3.06426 D36 0.28957 0.00040 0.00000 0.00551 0.00551 0.29508 D37 -1.12623 0.00004 0.00000 -0.00340 -0.00340 -1.12963 D38 0.60504 0.00023 0.00000 -0.00257 -0.00257 0.60247 D39 -3.07346 0.00003 0.00000 0.00001 0.00001 -3.07345 D40 1.64589 -0.00013 0.00000 -0.00647 -0.00647 1.63942 D41 -2.90603 0.00006 0.00000 -0.00564 -0.00564 -2.91167 D42 -0.30134 -0.00014 0.00000 -0.00306 -0.00306 -0.30441 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.012576 0.001800 NO RMS Displacement 0.002806 0.001200 NO Predicted change in Energy=-1.443705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909300 3.847043 0.206968 2 6 0 -2.662952 2.690506 0.275153 3 6 0 -2.126917 1.503987 0.737265 4 6 0 -0.629946 1.037893 -0.714988 5 6 0 -0.717401 2.084710 -1.612336 6 6 0 -0.414854 3.381715 -1.242926 7 1 0 -2.337928 4.736454 -0.215714 8 1 0 -3.540257 2.630964 -0.345799 9 1 0 -1.343163 1.946815 -2.477319 10 1 0 0.368950 3.546021 -0.526883 11 1 0 -0.553559 4.180821 -1.946932 12 1 0 -1.162738 4.022904 0.959152 13 1 0 -2.719067 0.608408 0.709956 14 1 0 -1.395939 1.534819 1.523784 15 1 0 0.141910 1.056040 0.031872 16 1 0 -0.940628 0.054667 -1.015309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382106 0.000000 3 C 2.412153 1.381561 0.000000 4 C 3.221501 2.800826 2.137102 0.000000 5 C 2.799340 2.777548 2.800822 1.381560 0.000000 6 C 2.133563 2.799336 3.221518 2.412153 1.382107 7 H 1.073981 2.128965 3.376617 4.104367 3.407111 8 H 2.108179 1.076470 2.107282 3.338276 3.141818 9 H 3.337180 3.141819 3.338251 2.107280 1.076470 10 H 2.412379 3.250784 3.463715 2.706267 2.119858 11 H 2.566851 3.407087 4.104365 3.376614 2.128962 12 H 1.074274 2.119854 2.706256 3.463655 3.250765 13 H 3.376015 2.127754 1.073988 2.565025 3.402819 14 H 2.709967 2.121324 1.074193 2.417805 3.255464 15 H 3.468114 3.255445 2.417811 1.074193 2.121321 16 H 4.100536 3.402843 2.565019 1.073988 2.127757 6 7 8 9 10 6 C 0.000000 7 H 2.566846 0.000000 8 H 3.337155 2.428086 0.000000 9 H 2.108180 3.726460 3.136664 0.000000 10 H 1.074273 2.973406 4.018957 3.048441 0.000000 11 H 1.073981 2.547512 3.726398 2.428079 1.808462 12 H 2.412385 1.808462 3.048440 4.018959 2.186729 13 H 4.100534 4.247693 2.424810 3.720641 4.437926 14 H 3.468174 3.763464 3.048766 4.022605 3.371201 15 H 2.709956 4.444811 4.022608 3.048765 2.561984 16 H 3.376018 4.950851 3.720702 2.424817 3.760732 11 12 13 14 15 11 H 0.000000 12 H 2.973443 0.000000 13 H 4.950820 3.760724 0.000000 14 H 4.444862 2.561983 1.808652 0.000000 15 H 3.763456 3.371088 2.974116 2.195452 0.000000 16 H 4.247693 4.437875 2.538900 2.974080 1.808653 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 1.066761 1.206299 -0.178383 2 6 0 1.388774 0.000025 0.414431 3 6 0 1.068572 -1.205854 -0.178897 4 6 0 -1.068530 -1.205880 -0.178930 5 6 0 -1.388774 -0.000029 0.414431 6 6 0 -1.066802 1.206273 -0.178350 7 1 0 1.273729 2.124532 0.338769 8 1 0 1.568332 -0.000538 1.475820 9 1 0 -1.568332 -0.000628 1.475820 10 1 0 -1.093399 1.279376 -1.249803 11 1 0 -1.273783 2.124481 0.338842 12 1 0 1.093330 1.279360 -1.249840 13 1 0 1.269477 -2.123157 0.342294 14 1 0 1.097760 -1.282619 -1.249947 15 1 0 -1.097691 -1.282604 -1.249983 16 1 0 -1.269423 -2.123208 0.342222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356124 3.7680281 2.3845363 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 228.9327524705 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) = -231.602791218 A.U. after 10 cycles Convg = 0.9481D-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 -0.000074713 -0.000025052 -0.000098856 2 6 0.000171018 -0.000157204 0.000696116 3 6 -0.000838053 0.000123748 -0.000187364 4 6 -0.000156021 -0.000088566 -0.000848895 5 6 0.000617881 -0.000296165 0.000262556 6 6 -0.000103335 -0.000016116 -0.000071162 7 1 -0.000065060 -0.000021542 0.000054763 8 1 0.000253621 -0.000004118 -0.000133030 9 1 -0.000123171 0.000113237 0.000232502 10 1 0.000111538 0.000005631 -0.000122048 11 1 0.000044736 -0.000055481 -0.000051358 12 1 -0.000112470 0.000075716 0.000095260 13 1 -0.000132895 0.000090417 0.000343299 14 1 0.000155104 0.000118408 -0.000145976 15 1 -0.000099780 0.000197454 0.000101351 16 1 0.000351600 -0.000060365 -0.000127158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848895 RMS 0.000260391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000685817 RMS 0.000144772 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21902 0.00600 0.01419 0.01423 0.01557 Eigenvalues --- 0.02062 0.04143 0.04781 0.05318 0.06243 Eigenvalues --- 0.06282 0.06464 0.06653 0.06704 0.07151 Eigenvalues --- 0.07836 0.07882 0.08263 0.08287 0.08697 Eigenvalues --- 0.09885 0.10272 0.14975 0.14977 0.15816 Eigenvalues --- 0.15933 0.19260 0.25722 0.36019 0.36030 Eigenvalues --- 0.36030 0.36051 0.36057 0.36057 0.36075 Eigenvalues --- 0.36176 0.36367 0.37358 0.39328 0.41091 Eigenvalues --- 0.41581 0.464381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.60402 -0.55432 -0.18311 -0.18311 0.17551 R5 D4 D42 D3 D39 1 0.17550 -0.13398 0.13397 -0.11197 0.11196 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 -0.18311 -0.00033 -0.21902 2 R2 -0.57872 0.60402 0.00000 0.00600 3 R3 0.00420 0.00043 0.00013 0.01419 4 R4 0.00348 0.00014 0.00000 0.01423 5 R5 -0.06452 0.17550 0.00033 0.01557 6 R6 0.00000 -0.01766 0.00000 0.02062 7 R7 0.58015 -0.55432 0.00000 0.04143 8 R8 -0.00417 0.00311 -0.00015 0.04781 9 R9 -0.00345 0.00015 0.00000 0.05318 10 R10 -0.06452 0.17551 -0.00004 0.06243 11 R11 -0.00345 0.00015 0.00000 0.06282 12 R12 -0.00417 0.00311 0.00000 0.06464 13 R13 0.06469 -0.18311 0.00000 0.06653 14 R14 0.00000 -0.01766 0.00001 0.06704 15 R15 0.00348 0.00014 0.00003 0.07151 16 R16 0.00420 0.00043 0.00008 0.07836 17 A1 0.10762 -0.10398 0.00000 0.07882 18 A2 -0.04626 0.03462 0.00002 0.08263 19 A3 -0.02070 0.03217 0.00000 0.08287 20 A4 0.04613 0.00573 0.00000 0.08697 21 A5 0.00974 -0.06301 0.00001 0.09885 22 A6 -0.01845 0.01672 0.00003 0.10272 23 A7 0.00014 0.04748 0.00002 0.14975 24 A8 -0.00989 -0.01866 0.00000 0.14977 25 A9 0.00993 -0.01993 0.00056 0.15816 26 A10 -0.10870 0.09125 0.00000 0.15933 27 A11 0.04560 -0.04456 0.00000 0.19260 28 A12 0.02063 -0.00806 0.00076 0.25722 29 A13 -0.04615 0.01776 0.00000 0.36019 30 A14 -0.00843 0.00712 0.00000 0.36030 31 A15 0.01825 -0.00699 0.00000 0.36030 32 A16 -0.10869 0.09125 0.00000 0.36051 33 A17 -0.00843 0.00712 0.00000 0.36057 34 A18 -0.04615 0.01776 0.00000 0.36057 35 A19 0.02063 -0.00806 -0.00003 0.36075 36 A20 0.04560 -0.04457 -0.00001 0.36176 37 A21 0.01825 -0.00699 0.00000 0.36367 38 A22 0.00013 0.04749 -0.00025 0.37358 39 A23 0.00993 -0.01993 0.00000 0.39328 40 A24 -0.00989 -0.01866 0.00040 0.41091 41 A25 0.10763 -0.10398 0.00000 0.41581 42 A26 0.00973 -0.06300 -0.00068 0.46438 43 A27 0.04613 0.00572 0.000001000.00000 44 A28 -0.02070 0.03217 0.000001000.00000 45 A29 -0.04626 0.03463 0.000001000.00000 46 A30 -0.01845 0.01672 0.000001000.00000 47 D1 0.05574 -0.06242 0.000001000.00000 48 D2 0.05318 -0.08442 0.000001000.00000 49 D3 0.16694 -0.11197 0.000001000.00000 50 D4 0.16438 -0.13398 0.000001000.00000 51 D5 -0.01303 0.06368 0.000001000.00000 52 D6 -0.01559 0.04167 0.000001000.00000 53 D7 0.00000 0.00002 0.000001000.00000 54 D8 0.00072 0.00224 0.000001000.00000 55 D9 0.01184 -0.00116 0.000001000.00000 56 D10 -0.01184 0.00120 0.000001000.00000 57 D11 -0.01111 0.00342 0.000001000.00000 58 D12 0.00000 0.00002 0.000001000.00000 59 D13 -0.00072 -0.00220 0.000001000.00000 60 D14 0.00000 0.00002 0.000001000.00000 61 D15 0.01111 -0.00338 0.000001000.00000 62 D16 0.05362 -0.03634 0.000001000.00000 63 D17 0.16541 -0.10114 0.000001000.00000 64 D18 -0.01482 0.02426 0.000001000.00000 65 D19 0.05215 -0.01409 0.000001000.00000 66 D20 0.16394 -0.07889 0.000001000.00000 67 D21 -0.01630 0.04651 0.000001000.00000 68 D22 0.00000 0.00002 0.000001000.00000 69 D23 0.00048 0.00928 0.000001000.00000 70 D24 0.01172 0.00586 0.000001000.00000 71 D25 -0.01172 -0.00582 0.000001000.00000 72 D26 -0.01124 0.00344 0.000001000.00000 73 D27 0.00000 0.00002 0.000001000.00000 74 D28 -0.00048 -0.00924 0.000001000.00000 75 D29 0.00000 0.00002 0.000001000.00000 76 D30 0.01124 -0.00340 0.000001000.00000 77 D31 -0.05363 0.03633 0.000001000.00000 78 D32 -0.05215 0.01407 0.000001000.00000 79 D33 0.01482 -0.02427 0.000001000.00000 80 D34 0.01630 -0.04653 0.000001000.00000 81 D35 -0.16541 0.10113 0.000001000.00000 82 D36 -0.16393 0.07888 0.000001000.00000 83 D37 -0.05574 0.06240 0.000001000.00000 84 D38 0.01304 -0.06369 0.000001000.00000 85 D39 -0.16694 0.11196 0.000001000.00000 86 D40 -0.05318 0.08441 0.000001000.00000 87 D41 0.01559 -0.04168 0.000001000.00000 88 D42 -0.16438 0.13397 0.000001000.00000 RFO step: Lambda0=5.031897286D-07 Lambda=-1.44954946D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178685 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61180 -0.00006 0.00000 -0.00060 -0.00060 2.61121 R2 4.03185 0.00023 0.00000 0.00842 0.00842 4.04027 R3 2.02953 -0.00001 0.00000 -0.00010 -0.00010 2.02943 R4 2.03008 0.00000 0.00000 0.00000 0.00000 2.03008 R5 2.61077 -0.00044 0.00000 -0.00069 -0.00069 2.61008 R6 2.03423 -0.00013 0.00000 -0.00020 -0.00020 2.03403 R7 4.03854 0.00069 0.00000 0.00790 0.00790 4.04644 R8 2.02954 -0.00001 0.00000 -0.00010 -0.00010 2.02944 R9 2.02993 0.00000 0.00000 -0.00004 -0.00004 2.02989 R10 2.61077 -0.00044 0.00000 -0.00069 -0.00069 2.61008 R11 2.02993 0.00000 0.00000 -0.00004 -0.00004 2.02989 R12 2.02954 -0.00001 0.00000 -0.00010 -0.00010 2.02944 R13 2.61180 -0.00006 0.00000 -0.00059 -0.00059 2.61121 R14 2.03423 -0.00013 0.00000 -0.00020 -0.00020 2.03403 R15 2.03008 0.00000 0.00000 0.00000 0.00000 2.03008 R16 2.02953 -0.00001 0.00000 -0.00010 -0.00010 2.02943 A1 1.80593 0.00001 0.00000 -0.00182 -0.00182 1.80411 A2 2.08837 -0.00006 0.00000 0.00030 0.00029 2.08866 A3 2.07304 0.00000 0.00000 0.00082 0.00082 2.07386 A4 1.76472 0.00008 0.00000 -0.00131 -0.00131 1.76341 A5 1.59555 0.00006 0.00000 -0.00048 -0.00048 1.59506 A6 2.00133 -0.00001 0.00000 0.00080 0.00080 2.00212 A7 2.12186 0.00027 0.00000 0.00142 0.00142 2.12328 A8 2.05131 -0.00015 0.00000 -0.00077 -0.00077 2.05053 A9 2.05065 -0.00014 0.00000 -0.00053 -0.00053 2.05012 A10 1.80471 -0.00005 0.00000 -0.00170 -0.00170 1.80300 A11 2.08717 0.00002 0.00000 0.00117 0.00117 2.08834 A12 2.07634 -0.00008 0.00000 -0.00036 -0.00036 2.07598 A13 1.75897 0.00026 0.00000 0.00092 0.00092 1.75988 A14 1.59796 -0.00012 0.00000 -0.00263 -0.00264 1.59532 A15 2.00176 0.00002 0.00000 0.00089 0.00089 2.00265 A16 1.80471 -0.00005 0.00000 -0.00171 -0.00171 1.80300 A17 1.59796 -0.00012 0.00000 -0.00263 -0.00263 1.59533 A18 1.75896 0.00026 0.00000 0.00091 0.00091 1.75987 A19 2.07634 -0.00008 0.00000 -0.00036 -0.00036 2.07597 A20 2.08718 0.00002 0.00000 0.00117 0.00117 2.08835 A21 2.00176 0.00002 0.00000 0.00089 0.00089 2.00265 A22 2.12186 0.00027 0.00000 0.00142 0.00142 2.12328 A23 2.05065 -0.00014 0.00000 -0.00053 -0.00053 2.05012 A24 2.05131 -0.00015 0.00000 -0.00077 -0.00077 2.05053 A25 1.80593 0.00001 0.00000 -0.00182 -0.00182 1.80412 A26 1.59554 0.00006 0.00000 -0.00049 -0.00049 1.59506 A27 1.76473 0.00008 0.00000 -0.00131 -0.00131 1.76342 A28 2.07304 0.00000 0.00000 0.00082 0.00082 2.07386 A29 2.08837 -0.00006 0.00000 0.00029 0.00029 2.08865 A30 2.00132 -0.00001 0.00000 0.00080 0.00080 2.00212 D1 1.12966 -0.00009 0.00000 0.00287 0.00287 1.13253 D2 -1.63938 0.00000 0.00000 0.00263 0.00263 -1.63675 D3 3.07348 -0.00002 0.00000 0.00010 0.00010 3.07357 D4 0.30443 0.00008 0.00000 -0.00014 -0.00014 0.30429 D5 -0.60244 -0.00017 0.00000 0.00425 0.00425 -0.59819 D6 2.91170 -0.00007 0.00000 0.00402 0.00402 2.91572 D7 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D8 -2.09570 -0.00001 0.00000 -0.00042 -0.00042 -2.09612 D9 2.17185 -0.00003 0.00000 -0.00097 -0.00097 2.17088 D10 -2.17192 0.00003 0.00000 0.00095 0.00095 -2.17097 D11 2.01560 0.00001 0.00000 0.00054 0.00054 2.01614 D12 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D13 2.09562 0.00001 0.00000 0.00040 0.00040 2.09603 D14 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D15 -2.01568 -0.00001 0.00000 -0.00056 -0.00056 -2.01623 D16 -1.12901 0.00012 0.00000 -0.00292 -0.00292 -1.13193 D17 -3.06423 -0.00017 0.00000 -0.00342 -0.00342 -3.06765 D18 0.60633 -0.00008 0.00000 -0.00720 -0.00720 0.59913 D19 1.64017 0.00003 0.00000 -0.00273 -0.00273 1.63744 D20 -0.29505 -0.00027 0.00000 -0.00323 -0.00323 -0.29829 D21 -2.90768 -0.00017 0.00000 -0.00701 -0.00701 -2.91469 D22 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D23 2.09956 -0.00013 0.00000 -0.00144 -0.00144 2.09812 D24 -2.16769 -0.00011 0.00000 -0.00101 -0.00101 -2.16870 D25 2.16762 0.00011 0.00000 0.00099 0.00099 2.16861 D26 -2.01597 -0.00002 0.00000 -0.00044 -0.00044 -2.01641 D27 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D28 -2.09963 0.00013 0.00000 0.00142 0.00142 -2.09821 D29 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D30 2.01590 0.00002 0.00000 0.00042 0.00042 2.01632 D31 1.12904 -0.00012 0.00000 0.00292 0.00293 1.13197 D32 -1.64014 -0.00003 0.00000 0.00274 0.00274 -1.63740 D33 -0.60630 0.00008 0.00000 0.00720 0.00720 -0.59910 D34 2.90771 0.00017 0.00000 0.00701 0.00701 2.91472 D35 3.06426 0.00017 0.00000 0.00342 0.00342 3.06768 D36 0.29508 0.00027 0.00000 0.00323 0.00323 0.29831 D37 -1.12963 0.00009 0.00000 -0.00286 -0.00286 -1.13249 D38 0.60247 0.00017 0.00000 -0.00425 -0.00425 0.59822 D39 -3.07345 0.00002 0.00000 -0.00009 -0.00009 -3.07354 D40 1.63942 0.00000 0.00000 -0.00262 -0.00263 1.63679 D41 -2.91167 0.00007 0.00000 -0.00401 -0.00401 -2.91568 D42 -0.30441 -0.00008 0.00000 0.00014 0.00014 -0.30426 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.005711 0.001800 NO RMS Displacement 0.001787 0.001200 NO Predicted change in Energy=-6.993738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910525 3.847535 0.208827 2 6 0 -2.662824 2.690372 0.274909 3 6 0 -2.128668 1.504017 0.738526 4 6 0 -0.628765 1.037014 -0.716564 5 6 0 -0.717673 2.084698 -1.612192 6 6 0 -0.412961 3.381236 -1.244101 7 1 0 -2.338647 4.736472 -0.215223 8 1 0 -3.538000 2.630497 -0.348821 9 1 0 -1.346142 1.947971 -2.475262 10 1 0 0.370490 3.545703 -0.527710 11 1 0 -0.553112 4.180469 -1.947593 12 1 0 -1.163587 4.023322 0.960655 13 1 0 -2.720957 0.608558 0.712442 14 1 0 -1.395500 1.535431 1.522954 15 1 0 0.141319 1.056985 0.032051 16 1 0 -0.938241 0.053487 -1.016952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381791 0.000000 3 C 2.412518 1.381195 0.000000 4 C 3.224637 2.802500 2.141282 0.000000 5 C 2.801178 2.776977 2.802494 1.381194 0.000000 6 C 2.138021 2.801172 3.224657 2.412518 1.381792 7 H 1.073926 2.128813 3.376757 4.106218 3.407489 8 H 2.107327 1.076363 2.106537 3.337375 3.138192 9 H 3.336346 3.138192 3.337346 2.106536 1.076363 10 H 2.415909 3.252197 3.466645 2.706972 2.120079 11 H 2.569740 3.407461 4.106216 3.376754 2.128810 12 H 1.074273 2.120075 2.706958 3.466573 3.252175 13 H 3.376596 2.128089 1.073934 2.569611 3.405299 14 H 2.708875 2.120758 1.074174 2.419038 3.254272 15 H 3.468210 3.254251 2.419047 1.074174 2.120753 16 H 4.103982 3.405326 2.569603 1.073934 2.128093 6 7 8 9 10 6 C 0.000000 7 H 2.569732 0.000000 8 H 3.336316 2.427226 0.000000 9 H 2.107328 3.724054 3.129191 0.000000 10 H 1.074273 2.975736 4.018196 3.048365 0.000000 11 H 1.073926 2.549192 3.723982 2.427216 1.808877 12 H 2.415918 1.808878 3.048364 4.018200 2.190146 13 H 4.103980 4.248105 2.425299 3.720968 4.440929 14 H 3.468281 3.762639 3.048445 4.019746 3.371223 15 H 2.708862 4.444097 4.019750 3.048444 2.561166 16 H 3.376600 4.953206 3.721038 2.425308 3.761344 11 12 13 14 15 11 H 0.000000 12 H 2.975782 0.000000 13 H 4.953170 3.761333 0.000000 14 H 4.444159 2.561165 1.809105 0.000000 15 H 3.762629 3.371089 2.976011 2.193973 0.000000 16 H 4.248105 4.440867 2.544991 2.975965 1.809106 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 1.068986 1.206420 -0.178539 2 6 0 1.388488 -0.000035 0.414530 3 6 0 1.070666 -1.206097 -0.178853 4 6 0 -1.070616 -1.206128 -0.178892 5 6 0 -1.388489 -0.000099 0.414530 6 6 0 -1.069035 1.206389 -0.178500 7 1 0 1.274563 2.124403 0.339498 8 1 0 1.564595 -0.000399 1.476389 9 1 0 -1.564596 -0.000506 1.476388 10 1 0 -1.095114 1.279822 -1.249942 11 1 0 -1.274629 2.124342 0.339585 12 1 0 1.095033 1.279803 -1.249986 13 1 0 1.272529 -2.123702 0.341328 14 1 0 1.097027 -1.281361 -1.250062 15 1 0 -1.096946 -1.281343 -1.250106 16 1 0 -1.272462 -2.123763 0.341242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344837 3.7621260 2.3820239 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 228.8693571898 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) = -231.602799399 A.U. after 10 cycles Convg = 0.7959D-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 0.000296927 -0.000098336 -0.000349202 2 6 -0.000006172 -0.000188292 0.000569057 3 6 -0.000421703 0.000157611 -0.000232128 4 6 -0.000180563 0.000082568 -0.000465904 5 6 0.000484128 -0.000340649 0.000093336 6 6 -0.000357040 0.000105292 0.000285144 7 1 -0.000057964 -0.000005573 0.000077618 8 1 0.000047825 0.000025200 -0.000028050 9 1 -0.000018134 0.000045691 0.000035940 10 1 0.000117370 0.000008716 -0.000160879 11 1 0.000071491 -0.000045549 -0.000047449 12 1 -0.000148362 0.000091895 0.000096833 13 1 -0.000083786 0.000079838 0.000227308 14 1 0.000014265 0.000049508 -0.000013219 15 1 0.000002827 0.000052627 -0.000002113 16 1 0.000238890 -0.000020547 -0.000086294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569057 RMS 0.000199614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000516077 RMS 0.000100280 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21852 0.00600 0.01426 0.01602 0.01961 Eigenvalues --- 0.02062 0.04132 0.04998 0.05313 0.06289 Eigenvalues --- 0.06291 0.06460 0.06642 0.06691 0.07222 Eigenvalues --- 0.07801 0.07880 0.08238 0.08284 0.08698 Eigenvalues --- 0.09873 0.10290 0.14479 0.14980 0.14981 Eigenvalues --- 0.15904 0.19254 0.23861 0.36018 0.36030 Eigenvalues --- 0.36030 0.36051 0.36057 0.36057 0.36074 Eigenvalues --- 0.36184 0.36367 0.37182 0.39332 0.40662 Eigenvalues --- 0.41584 0.462411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.60665 -0.55703 0.18095 0.18095 -0.17909 R5 D4 D42 D3 D39 1 -0.17909 0.12593 -0.12588 0.11377 -0.11372 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 0.18095 0.00045 -0.21852 2 R2 -0.57886 -0.55703 0.00000 0.00600 3 R3 0.00420 -0.00087 0.00000 0.01426 4 R4 0.00347 -0.00028 -0.00005 0.01602 5 R5 -0.06456 -0.17909 0.00008 0.01961 6 R6 0.00000 0.01745 0.00000 0.02062 7 R7 0.57995 0.60665 0.00000 0.04132 8 R8 -0.00417 -0.00359 -0.00006 0.04998 9 R9 -0.00345 -0.00024 0.00000 0.05313 10 R10 -0.06456 -0.17909 0.00002 0.06289 11 R11 -0.00345 -0.00023 0.00000 0.06291 12 R12 -0.00417 -0.00359 0.00000 0.06460 13 R13 0.06469 0.18095 0.00000 0.06642 14 R14 0.00000 0.01745 0.00006 0.06691 15 R15 0.00347 -0.00029 -0.00002 0.07222 16 R16 0.00420 -0.00087 0.00009 0.07801 17 A1 0.10776 0.09875 0.00000 0.07880 18 A2 -0.04596 -0.03413 0.00003 0.08238 19 A3 -0.02048 -0.02803 0.00000 0.08284 20 A4 0.04611 -0.00799 0.00000 0.08698 21 A5 0.00954 0.05565 0.00000 0.09873 22 A6 -0.01829 -0.01304 0.00006 0.10290 23 A7 0.00009 -0.03998 0.00058 0.14479 24 A8 -0.00990 0.01649 0.00001 0.14980 25 A9 0.00995 0.01802 0.00000 0.14981 26 A10 -0.10859 -0.09759 0.00000 0.15904 27 A11 0.04550 0.04602 0.00000 0.19254 28 A12 0.02028 0.00968 0.00032 0.23861 29 A13 -0.04605 -0.01515 0.00000 0.36018 30 A14 -0.00857 -0.01653 0.00000 0.36030 31 A15 0.01808 0.01014 0.00000 0.36030 32 A16 -0.10859 -0.09761 -0.00003 0.36051 33 A17 -0.00858 -0.01651 0.00000 0.36057 34 A18 -0.04605 -0.01517 0.00000 0.36057 35 A19 0.02028 0.00967 -0.00004 0.36074 36 A20 0.04550 0.04603 -0.00003 0.36184 37 A21 0.01808 0.01014 0.00000 0.36367 38 A22 0.00009 -0.03998 -0.00007 0.37182 39 A23 0.00995 0.01803 0.00000 0.39332 40 A24 -0.00990 0.01649 0.00027 0.40662 41 A25 0.10777 0.09876 0.00000 0.41584 42 A26 0.00954 0.05562 -0.00037 0.46241 43 A27 0.04611 -0.00796 0.000001000.00000 44 A28 -0.02048 -0.02801 0.000001000.00000 45 A29 -0.04596 -0.03415 0.000001000.00000 46 A30 -0.01828 -0.01304 0.000001000.00000 47 D1 0.05550 0.07051 0.000001000.00000 48 D2 0.05306 0.08266 0.000001000.00000 49 D3 0.16685 0.11377 0.000001000.00000 50 D4 0.16441 0.12593 0.000001000.00000 51 D5 -0.01329 -0.04519 0.000001000.00000 52 D6 -0.01572 -0.03304 0.000001000.00000 53 D7 0.00000 -0.00009 0.000001000.00000 54 D8 0.00070 -0.00336 0.000001000.00000 55 D9 0.01176 -0.00169 0.000001000.00000 56 D10 -0.01176 0.00151 0.000001000.00000 57 D11 -0.01105 -0.00176 0.000001000.00000 58 D12 0.00000 -0.00010 0.000001000.00000 59 D13 -0.00071 0.00317 0.000001000.00000 60 D14 0.00000 -0.00010 0.000001000.00000 61 D15 0.01105 0.00157 0.000001000.00000 62 D16 0.05385 0.02884 0.000001000.00000 63 D17 0.16568 0.09431 0.000001000.00000 64 D18 -0.01466 -0.04604 0.000001000.00000 65 D19 0.05226 0.01639 0.000001000.00000 66 D20 0.16408 0.08185 0.000001000.00000 67 D21 -0.01625 -0.05850 0.000001000.00000 68 D22 0.00000 -0.00009 0.000001000.00000 69 D23 0.00061 -0.01099 0.000001000.00000 70 D24 0.01176 -0.00609 0.000001000.00000 71 D25 -0.01176 0.00591 0.000001000.00000 72 D26 -0.01115 -0.00500 0.000001000.00000 73 D27 0.00000 -0.00009 0.000001000.00000 74 D28 -0.00060 0.01081 0.000001000.00000 75 D29 0.00000 -0.00010 0.000001000.00000 76 D30 0.01115 0.00480 0.000001000.00000 77 D31 -0.05386 -0.02876 0.000001000.00000 78 D32 -0.05226 -0.01630 0.000001000.00000 79 D33 0.01465 0.04610 0.000001000.00000 80 D34 0.01625 0.05856 0.000001000.00000 81 D35 -0.16569 -0.09426 0.000001000.00000 82 D36 -0.16408 -0.08180 0.000001000.00000 83 D37 -0.05549 -0.07043 0.000001000.00000 84 D38 0.01329 0.04526 0.000001000.00000 85 D39 -0.16684 -0.11372 0.000001000.00000 86 D40 -0.05306 -0.08258 0.000001000.00000 87 D41 0.01572 0.03310 0.000001000.00000 88 D42 -0.16441 -0.12588 0.000001000.00000 RFO step: Lambda0=9.195148423D-07 Lambda=-4.03553986D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103995 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 0.00005 0.00000 -0.00047 -0.00047 2.61074 R2 4.04027 0.00000 0.00000 0.00378 0.00378 4.04405 R3 2.02943 -0.00001 0.00000 -0.00005 -0.00005 2.02938 R4 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R5 2.61008 -0.00032 0.00000 -0.00011 -0.00011 2.60997 R6 2.03403 -0.00002 0.00000 0.00008 0.00008 2.03411 R7 4.04644 0.00052 0.00000 0.00211 0.00211 4.04855 R8 2.02944 -0.00003 0.00000 -0.00008 -0.00008 2.02936 R9 2.02989 0.00000 0.00000 0.00004 0.00004 2.02994 R10 2.61008 -0.00032 0.00000 -0.00011 -0.00011 2.60997 R11 2.02989 0.00000 0.00000 0.00004 0.00004 2.02994 R12 2.02944 -0.00003 0.00000 -0.00008 -0.00008 2.02936 R13 2.61121 0.00005 0.00000 -0.00047 -0.00047 2.61074 R14 2.03403 -0.00002 0.00000 0.00008 0.00008 2.03411 R15 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R16 2.02943 -0.00001 0.00000 -0.00005 -0.00005 2.02938 A1 1.80411 0.00007 0.00000 -0.00015 -0.00015 1.80396 A2 2.08866 -0.00006 0.00000 -0.00030 -0.00030 2.08836 A3 2.07386 -0.00001 0.00000 0.00040 0.00040 2.07425 A4 1.76341 0.00007 0.00000 0.00009 0.00009 1.76351 A5 1.59506 0.00005 0.00000 -0.00008 -0.00008 1.59499 A6 2.00212 -0.00002 0.00000 -0.00001 -0.00001 2.00211 A7 2.12328 0.00007 0.00000 0.00030 0.00030 2.12357 A8 2.05053 -0.00006 0.00000 -0.00013 -0.00013 2.05040 A9 2.05012 -0.00003 0.00000 0.00019 0.00019 2.05031 A10 1.80300 0.00000 0.00000 0.00015 0.00015 1.80315 A11 2.08834 -0.00002 0.00000 0.00001 0.00000 2.08834 A12 2.07598 -0.00005 0.00000 -0.00035 -0.00035 2.07562 A13 1.75988 0.00019 0.00000 0.00157 0.00157 1.76145 A14 1.59532 -0.00005 0.00000 -0.00087 -0.00087 1.59445 A15 2.00265 -0.00001 0.00000 -0.00012 -0.00012 2.00253 A16 1.80300 0.00000 0.00000 0.00015 0.00015 1.80315 A17 1.59533 -0.00005 0.00000 -0.00086 -0.00086 1.59447 A18 1.75987 0.00019 0.00000 0.00157 0.00157 1.76144 A19 2.07597 -0.00005 0.00000 -0.00035 -0.00035 2.07562 A20 2.08835 -0.00002 0.00000 0.00001 0.00001 2.08835 A21 2.00265 -0.00001 0.00000 -0.00012 -0.00012 2.00253 A22 2.12328 0.00007 0.00000 0.00030 0.00030 2.12357 A23 2.05012 -0.00003 0.00000 0.00019 0.00019 2.05031 A24 2.05053 -0.00006 0.00000 -0.00013 -0.00013 2.05041 A25 1.80412 0.00007 0.00000 -0.00015 -0.00015 1.80397 A26 1.59506 0.00005 0.00000 -0.00008 -0.00008 1.59498 A27 1.76342 0.00007 0.00000 0.00010 0.00010 1.76352 A28 2.07386 -0.00001 0.00000 0.00040 0.00040 2.07426 A29 2.08865 -0.00006 0.00000 -0.00030 -0.00030 2.08835 A30 2.00212 -0.00002 0.00000 -0.00001 -0.00001 2.00211 D1 1.13253 -0.00009 0.00000 -0.00024 -0.00024 1.13229 D2 -1.63675 -0.00003 0.00000 -0.00135 -0.00135 -1.63810 D3 3.07357 0.00002 0.00000 -0.00036 -0.00036 3.07321 D4 0.30429 0.00008 0.00000 -0.00147 -0.00147 0.30282 D5 -0.59819 -0.00018 0.00000 -0.00019 -0.00019 -0.59838 D6 2.91572 -0.00012 0.00000 -0.00130 -0.00130 2.91442 D7 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D8 -2.09612 -0.00001 0.00000 -0.00037 -0.00037 -2.09649 D9 2.17088 -0.00001 0.00000 -0.00036 -0.00036 2.17052 D10 -2.17097 0.00001 0.00000 0.00034 0.00034 -2.17063 D11 2.01614 0.00000 0.00000 -0.00003 -0.00003 2.01612 D12 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D13 2.09603 0.00001 0.00000 0.00036 0.00036 2.09639 D14 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D15 -2.01623 0.00000 0.00000 0.00001 0.00001 -2.01623 D16 -1.13193 0.00013 0.00000 0.00010 0.00010 -1.13183 D17 -3.06765 -0.00010 0.00000 -0.00196 -0.00196 -3.06961 D18 0.59913 0.00005 0.00000 -0.00096 -0.00096 0.59817 D19 1.63744 0.00006 0.00000 0.00114 0.00114 1.63858 D20 -0.29829 -0.00017 0.00000 -0.00092 -0.00092 -0.29920 D21 -2.91469 -0.00002 0.00000 0.00008 0.00008 -2.91461 D22 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D23 2.09812 -0.00007 0.00000 -0.00060 -0.00060 2.09752 D24 -2.16870 -0.00006 0.00000 -0.00073 -0.00073 -2.16943 D25 2.16861 0.00006 0.00000 0.00071 0.00071 2.16932 D26 -2.01641 0.00000 0.00000 0.00012 0.00012 -2.01629 D27 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D28 -2.09821 0.00007 0.00000 0.00058 0.00058 -2.09763 D29 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D30 2.01632 0.00000 0.00000 -0.00013 -0.00014 2.01618 D31 1.13197 -0.00013 0.00000 -0.00009 -0.00009 1.13188 D32 -1.63740 -0.00006 0.00000 -0.00113 -0.00113 -1.63853 D33 -0.59910 -0.00005 0.00000 0.00097 0.00097 -0.59813 D34 2.91472 0.00002 0.00000 -0.00008 -0.00008 2.91465 D35 3.06768 0.00010 0.00000 0.00197 0.00197 3.06965 D36 0.29831 0.00017 0.00000 0.00092 0.00092 0.29924 D37 -1.13249 0.00009 0.00000 0.00024 0.00024 -1.13224 D38 0.59822 0.00018 0.00000 0.00020 0.00020 0.59842 D39 -3.07354 -0.00002 0.00000 0.00037 0.00037 -3.07317 D40 1.63679 0.00003 0.00000 0.00135 0.00135 1.63815 D41 -2.91568 0.00012 0.00000 0.00130 0.00130 -2.91438 D42 -0.30426 -0.00008 0.00000 0.00148 0.00148 -0.30278 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.003202 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-1.558109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911181 3.847581 0.209607 2 6 0 -2.663239 2.690548 0.275523 3 6 0 -2.129296 1.503998 0.738709 4 6 0 -0.628603 1.036754 -0.717136 5 6 0 -0.717042 2.084547 -1.612592 6 6 0 -0.412222 3.380847 -1.244687 7 1 0 -2.339591 4.736308 -0.214529 8 1 0 -3.539093 2.631290 -0.347388 9 1 0 -1.344557 1.947921 -2.476426 10 1 0 0.371174 3.545700 -0.528357 11 1 0 -0.552532 4.179824 -1.948400 12 1 0 -1.164181 4.023708 0.961261 13 1 0 -2.722364 0.609062 0.714073 14 1 0 -1.395413 1.535461 1.522497 15 1 0 0.140897 1.057188 0.032098 16 1 0 -0.936547 0.053029 -1.018306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381543 0.000000 3 C 2.412448 1.381136 0.000000 4 C 3.225618 2.803596 2.142401 0.000000 5 C 2.802617 2.778470 2.803589 1.381134 0.000000 6 C 2.140021 2.802611 3.225642 2.412448 1.381544 7 H 1.073900 2.128388 3.376494 4.106920 3.408677 8 H 2.107060 1.076406 2.106637 3.339193 3.140643 9 H 3.338344 3.140643 3.339158 2.106636 1.076406 10 H 2.417616 3.253486 3.467904 2.707398 2.120082 11 H 2.571634 3.408644 4.106918 3.376490 2.128383 12 H 1.074251 2.120077 2.707381 3.467817 3.253460 13 H 3.376464 2.128005 1.073893 2.571987 3.407600 14 H 2.708431 2.120507 1.074197 2.419228 3.254299 15 H 3.468260 3.254273 2.419238 1.074197 2.120502 16 H 4.105643 3.407633 2.571977 1.073893 2.128009 6 7 8 9 10 6 C 0.000000 7 H 2.571624 0.000000 8 H 3.338309 2.426429 0.000000 9 H 2.107062 3.725772 3.133015 0.000000 10 H 1.074250 2.977295 4.019836 3.048213 0.000000 11 H 1.073900 2.551384 3.725686 2.426418 1.808830 12 H 2.417627 1.808831 3.048212 4.019841 2.191979 13 H 4.105641 4.247702 2.425520 3.724269 4.442685 14 H 3.468346 3.762201 3.048389 4.020459 3.371631 15 H 2.708415 4.444049 4.020464 3.048388 2.561217 16 H 3.376468 4.954563 3.724353 2.425531 3.761507 11 12 13 14 15 11 H 0.000000 12 H 2.977350 0.000000 13 H 4.954520 3.761494 0.000000 14 H 4.444123 2.561216 1.809023 0.000000 15 H 3.762189 3.371471 2.977275 2.193235 0.000000 16 H 4.247702 4.442611 2.549403 2.977220 1.809024 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 1.069980 1.206321 -0.178531 2 6 0 1.389235 -0.000003 0.414360 3 6 0 1.071231 -1.206126 -0.178662 4 6 0 -1.071170 -1.206164 -0.178709 5 6 0 -1.389235 -0.000081 0.414360 6 6 0 -1.070041 1.206284 -0.178484 7 1 0 1.275651 2.124046 0.339872 8 1 0 1.566507 -0.000105 1.476069 9 1 0 -1.566508 -0.000234 1.476068 10 1 0 -1.096039 1.280197 -1.249873 11 1 0 -1.275733 2.123972 0.339976 12 1 0 1.095940 1.280176 -1.249926 13 1 0 1.274742 -2.123656 0.340924 14 1 0 1.096667 -1.281040 -1.249941 15 1 0 -1.096569 -1.281019 -1.249993 16 1 0 -1.274660 -2.123730 0.340820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351007 3.7578358 2.3802949 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 228.8291445757 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) = -231.602801378 A.U. after 10 cycles Convg = 0.1431D-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 0.000314999 0.000012416 -0.000348283 2 6 -0.000078022 -0.000173977 0.000395454 3 6 -0.000231696 0.000059912 -0.000187443 4 6 -0.000164313 0.000038944 -0.000252698 5 6 0.000321894 -0.000298153 0.000007428 6 6 -0.000322014 0.000210744 0.000269641 7 1 -0.000028132 0.000025657 0.000053113 8 1 0.000081779 -0.000005117 -0.000023761 9 1 -0.000022671 0.000027365 0.000077572 10 1 0.000062282 0.000008587 -0.000085722 11 1 0.000058332 -0.000000883 -0.000030162 12 1 -0.000077892 0.000052742 0.000050179 13 1 -0.000048693 0.000019540 0.000143846 14 1 -0.000008990 0.000032812 -0.000008784 15 1 0.000001539 0.000029026 -0.000018964 16 1 0.000141599 -0.000039614 -0.000041418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395454 RMS 0.000151836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259657 RMS 0.000064834 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20597 0.00600 0.01426 0.01645 0.02061 Eigenvalues --- 0.02741 0.04130 0.04242 0.05312 0.06252 Eigenvalues --- 0.06295 0.06427 0.06461 0.06642 0.07387 Eigenvalues --- 0.07589 0.07877 0.08220 0.08285 0.08700 Eigenvalues --- 0.09882 0.10190 0.11136 0.14986 0.14990 Eigenvalues --- 0.15903 0.19254 0.22848 0.36017 0.36030 Eigenvalues --- 0.36030 0.36049 0.36057 0.36057 0.36079 Eigenvalues --- 0.36186 0.36367 0.37083 0.39336 0.40173 Eigenvalues --- 0.41586 0.461381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.68816 -0.47277 -0.18195 -0.18194 0.17566 R1 D3 D39 A16 A10 1 0.17565 0.10891 -0.10868 -0.10244 -0.10240 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.17565 0.00039 -0.20597 2 R2 -0.57904 -0.47277 0.00000 0.00600 3 R3 0.00419 -0.00161 0.00000 0.01426 4 R4 0.00347 -0.00019 -0.00001 0.01645 5 R5 -0.06458 -0.18194 0.00000 0.02061 6 R6 0.00000 0.01989 0.00006 0.02741 7 R7 0.57977 0.68816 0.00000 0.04130 8 R8 -0.00418 -0.00486 -0.00016 0.04242 9 R9 -0.00345 0.00083 0.00000 0.05312 10 R10 -0.06458 -0.18195 0.00006 0.06252 11 R11 -0.00345 0.00083 0.00000 0.06295 12 R12 -0.00418 -0.00486 -0.00011 0.06427 13 R13 0.06467 0.17566 0.00000 0.06461 14 R14 0.00000 0.01989 0.00000 0.06642 15 R15 0.00347 -0.00019 -0.00001 0.07387 16 R16 0.00419 -0.00161 0.00008 0.07589 17 A1 0.10791 0.09362 0.00000 0.07877 18 A2 -0.04595 -0.04133 0.00006 0.08220 19 A3 -0.02046 -0.01763 0.00000 0.08285 20 A4 0.04612 -0.01192 0.00000 0.08700 21 A5 0.00937 0.05974 0.00001 0.09882 22 A6 -0.01828 -0.01300 0.00009 0.10190 23 A7 0.00006 -0.03396 0.00023 0.11136 24 A8 -0.00991 0.01501 0.00000 0.14986 25 A9 0.00994 0.02365 0.00001 0.14990 26 A10 -0.10847 -0.10240 0.00000 0.15903 27 A11 0.04566 0.05134 0.00000 0.19254 28 A12 0.02027 -0.00025 0.00021 0.22848 29 A13 -0.04606 0.02131 0.00000 0.36017 30 A14 -0.00873 -0.03663 0.00000 0.36030 31 A15 0.01811 0.00822 0.00000 0.36030 32 A16 -0.10846 -0.10244 -0.00001 0.36049 33 A17 -0.00873 -0.03655 0.00000 0.36057 34 A18 -0.04606 0.02122 0.00000 0.36057 35 A19 0.02026 -0.00030 0.00001 0.36079 36 A20 0.04566 0.05141 -0.00003 0.36186 37 A21 0.01811 0.00823 0.00000 0.36367 38 A22 0.00006 -0.03397 -0.00010 0.37083 39 A23 0.00994 0.02365 0.00000 0.39336 40 A24 -0.00991 0.01502 0.00023 0.40173 41 A25 0.10792 0.09366 0.00000 0.41586 42 A26 0.00937 0.05966 -0.00002 0.46138 43 A27 0.04612 -0.01183 0.000001000.00000 44 A28 -0.02047 -0.01758 0.000001000.00000 45 A29 -0.04595 -0.04139 0.000001000.00000 46 A30 -0.01828 -0.01300 0.000001000.00000 47 D1 0.05521 0.07761 0.000001000.00000 48 D2 0.05292 0.05792 0.000001000.00000 49 D3 0.16663 0.10891 0.000001000.00000 50 D4 0.16434 0.08922 0.000001000.00000 51 D5 -0.01352 -0.04339 0.000001000.00000 52 D6 -0.01581 -0.06308 0.000001000.00000 53 D7 0.00000 -0.00036 0.000001000.00000 54 D8 0.00072 -0.01479 0.000001000.00000 55 D9 0.01180 -0.01362 0.000001000.00000 56 D10 -0.01180 0.01288 0.000001000.00000 57 D11 -0.01108 -0.00155 0.000001000.00000 58 D12 0.00000 -0.00038 0.000001000.00000 59 D13 -0.00072 0.01404 0.000001000.00000 60 D14 0.00000 -0.00039 0.000001000.00000 61 D15 0.01108 0.00078 0.000001000.00000 62 D16 0.05410 0.02180 0.000001000.00000 63 D17 0.16585 0.04281 0.000001000.00000 64 D18 -0.01444 -0.08303 0.000001000.00000 65 D19 0.05238 0.03974 0.000001000.00000 66 D20 0.16412 0.06076 0.000001000.00000 67 D21 -0.01617 -0.06508 0.000001000.00000 68 D22 0.00000 -0.00036 0.000001000.00000 69 D23 0.00069 -0.02808 0.000001000.00000 70 D24 0.01184 -0.02536 0.000001000.00000 71 D25 -0.01183 0.02462 0.000001000.00000 72 D26 -0.01115 -0.00310 0.000001000.00000 73 D27 0.00000 -0.00038 0.000001000.00000 74 D28 -0.00068 0.02733 0.000001000.00000 75 D29 0.00000 -0.00040 0.000001000.00000 76 D30 0.01115 0.00232 0.000001000.00000 77 D31 -0.05411 -0.02146 0.000001000.00000 78 D32 -0.05238 -0.03940 0.000001000.00000 79 D33 0.01444 0.08330 0.000001000.00000 80 D34 0.01617 0.06537 0.000001000.00000 81 D35 -0.16586 -0.04259 0.000001000.00000 82 D36 -0.16412 -0.06052 0.000001000.00000 83 D37 -0.05520 -0.07727 0.000001000.00000 84 D38 0.01352 0.04367 0.000001000.00000 85 D39 -0.16662 -0.10868 0.000001000.00000 86 D40 -0.05292 -0.05759 0.000001000.00000 87 D41 0.01581 0.06335 0.000001000.00000 88 D42 -0.16434 -0.08899 0.000001000.00000 RFO step: Lambda0=7.239442030D-07 Lambda=-1.98225275D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053283 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00017 0.00000 0.00000 0.00000 2.61074 R2 4.04405 -0.00015 0.00000 0.00079 0.00079 4.04485 R3 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 R4 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.60997 -0.00017 0.00000 0.00026 0.00026 2.61023 R6 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R7 4.04855 0.00026 0.00000 -0.00111 -0.00111 4.04744 R8 2.02936 0.00001 0.00000 0.00005 0.00005 2.02942 R9 2.02994 -0.00001 0.00000 0.00002 0.00002 2.02996 R10 2.60997 -0.00017 0.00000 0.00026 0.00026 2.61022 R11 2.02994 -0.00001 0.00000 0.00002 0.00002 2.02996 R12 2.02936 0.00001 0.00000 0.00005 0.00005 2.02941 R13 2.61074 0.00017 0.00000 0.00000 0.00000 2.61074 R14 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R15 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R16 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 A1 1.80396 0.00003 0.00000 0.00005 0.00005 1.80402 A2 2.08836 -0.00002 0.00000 -0.00011 -0.00011 2.08825 A3 2.07425 -0.00001 0.00000 0.00022 0.00022 2.07448 A4 1.76351 0.00004 0.00000 0.00004 0.00004 1.76355 A5 1.59499 0.00003 0.00000 0.00004 0.00004 1.59503 A6 2.00211 -0.00002 0.00000 -0.00017 -0.00017 2.00194 A7 2.12357 0.00009 0.00000 0.00032 0.00032 2.12389 A8 2.05040 -0.00005 0.00000 -0.00027 -0.00027 2.05013 A9 2.05031 -0.00005 0.00000 -0.00019 -0.00019 2.05012 A10 1.80315 -0.00002 0.00000 0.00041 0.00041 1.80356 A11 2.08834 0.00001 0.00000 0.00007 0.00007 2.08841 A12 2.07562 -0.00004 0.00000 -0.00067 -0.00067 2.07495 A13 1.76145 0.00011 0.00000 0.00160 0.00160 1.76305 A14 1.59445 -0.00002 0.00000 -0.00005 -0.00005 1.59441 A15 2.00253 -0.00001 0.00000 -0.00043 -0.00043 2.00210 A16 1.80315 -0.00002 0.00000 0.00041 0.00041 1.80356 A17 1.59447 -0.00002 0.00000 -0.00005 -0.00005 1.59442 A18 1.76144 0.00011 0.00000 0.00160 0.00160 1.76304 A19 2.07562 -0.00004 0.00000 -0.00068 -0.00068 2.07494 A20 2.08835 0.00001 0.00000 0.00007 0.00007 2.08842 A21 2.00253 -0.00001 0.00000 -0.00043 -0.00043 2.00210 A22 2.12357 0.00009 0.00000 0.00032 0.00032 2.12389 A23 2.05031 -0.00005 0.00000 -0.00019 -0.00019 2.05012 A24 2.05041 -0.00005 0.00000 -0.00027 -0.00027 2.05013 A25 1.80397 0.00003 0.00000 0.00005 0.00005 1.80402 A26 1.59498 0.00003 0.00000 0.00004 0.00004 1.59501 A27 1.76352 0.00004 0.00000 0.00004 0.00004 1.76356 A28 2.07426 -0.00001 0.00000 0.00022 0.00022 2.07449 A29 2.08835 -0.00002 0.00000 -0.00011 -0.00011 2.08824 A30 2.00211 -0.00002 0.00000 -0.00017 -0.00017 2.00194 D1 1.13229 -0.00006 0.00000 -0.00074 -0.00074 1.13155 D2 -1.63810 0.00000 0.00000 -0.00028 -0.00028 -1.63837 D3 3.07321 0.00001 0.00000 -0.00071 -0.00071 3.07250 D4 0.30282 0.00006 0.00000 -0.00025 -0.00025 0.30257 D5 -0.59838 -0.00010 0.00000 -0.00090 -0.00090 -0.59927 D6 2.91442 -0.00005 0.00000 -0.00043 -0.00043 2.91399 D7 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D8 -2.09649 0.00000 0.00000 -0.00026 -0.00026 -2.09675 D9 2.17052 0.00001 0.00000 -0.00009 -0.00009 2.17043 D10 -2.17063 -0.00001 0.00000 0.00008 0.00008 -2.17055 D11 2.01612 -0.00001 0.00000 -0.00017 -0.00017 2.01594 D12 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D13 2.09639 0.00000 0.00000 0.00025 0.00025 2.09663 D14 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D15 -2.01623 0.00001 0.00000 0.00016 0.00016 -2.01607 D16 -1.13183 0.00008 0.00000 0.00057 0.00057 -1.13126 D17 -3.06961 -0.00005 0.00000 -0.00174 -0.00174 -3.07135 D18 0.59817 0.00004 0.00000 0.00054 0.00054 0.59871 D19 1.63858 0.00003 0.00000 0.00009 0.00009 1.63866 D20 -0.29920 -0.00011 0.00000 -0.00222 -0.00222 -0.30143 D21 -2.91461 -0.00002 0.00000 0.00005 0.00005 -2.91455 D22 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D23 2.09752 -0.00005 0.00000 -0.00066 -0.00066 2.09686 D24 -2.16943 -0.00005 0.00000 -0.00092 -0.00092 -2.17034 D25 2.16932 0.00005 0.00000 0.00090 0.00090 2.17022 D26 -2.01629 0.00000 0.00000 0.00025 0.00025 -2.01604 D27 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D28 -2.09763 0.00005 0.00000 0.00064 0.00064 -2.09698 D29 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D30 2.01618 0.00000 0.00000 -0.00027 -0.00027 2.01592 D31 1.13188 -0.00008 0.00000 -0.00057 -0.00057 1.13131 D32 -1.63853 -0.00003 0.00000 -0.00008 -0.00008 -1.63861 D33 -0.59813 -0.00004 0.00000 -0.00053 -0.00053 -0.59866 D34 2.91465 0.00002 0.00000 -0.00005 -0.00005 2.91460 D35 3.06965 0.00005 0.00000 0.00174 0.00174 3.07139 D36 0.29924 0.00011 0.00000 0.00223 0.00223 0.30146 D37 -1.13224 0.00006 0.00000 0.00075 0.00075 -1.13149 D38 0.59842 0.00010 0.00000 0.00090 0.00090 0.59932 D39 -3.07317 -0.00001 0.00000 0.00072 0.00072 -3.07246 D40 1.63815 0.00000 0.00000 0.00028 0.00028 1.63843 D41 -2.91438 0.00005 0.00000 0.00043 0.00043 -2.91394 D42 -0.30278 -0.00006 0.00000 0.00025 0.00025 -0.30253 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002170 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-6.293403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911278 3.847676 0.209785 2 6 0 -2.663287 2.690620 0.275867 3 6 0 -2.129363 1.503621 0.738328 4 6 0 -0.629078 1.036507 -0.717113 5 6 0 -0.716694 2.084494 -1.612632 6 6 0 -0.412029 3.380852 -1.244799 7 1 0 -2.339867 4.736307 -0.214435 8 1 0 -3.539226 2.631632 -0.346884 9 1 0 -1.343976 1.948033 -2.476614 10 1 0 0.371409 3.546083 -0.528611 11 1 0 -0.552460 4.179708 -1.948663 12 1 0 -1.164294 4.024192 0.961356 13 1 0 -2.723222 0.609137 0.715221 14 1 0 -1.395411 1.535262 1.522060 15 1 0 0.140422 1.057149 0.032131 16 1 0 -0.935436 0.052493 -1.019049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412781 1.381272 0.000000 4 C 3.225810 2.803588 2.141812 0.000000 5 C 2.803042 2.779036 2.803580 1.381270 0.000000 6 C 2.140441 2.803035 3.225837 2.412782 1.381545 7 H 1.073926 2.128341 3.376734 4.107068 3.409071 8 H 2.106860 1.076368 2.106611 3.339230 3.141364 9 H 3.338744 3.141364 3.339190 2.106609 1.076368 10 H 2.418026 3.253979 3.468523 2.708224 2.120215 11 H 2.572067 3.409033 4.107066 3.376729 2.128336 12 H 1.074245 2.120209 2.708206 3.468426 3.253950 13 H 3.376812 2.128191 1.073920 2.572871 3.409067 14 H 2.708402 2.120225 1.074208 2.418660 3.254014 15 H 3.468151 3.253984 2.418672 1.074208 2.120219 16 H 4.106789 3.409104 2.572860 1.073920 2.128196 6 7 8 9 10 6 C 0.000000 7 H 2.572056 0.000000 8 H 3.338704 2.426038 0.000000 9 H 2.106861 3.726087 3.134036 0.000000 10 H 1.074244 2.977644 4.020238 3.048118 0.000000 11 H 1.073926 2.551896 3.725991 2.426026 1.808746 12 H 2.418038 1.808747 3.048117 4.020243 2.192482 13 H 4.106787 4.247913 2.425782 3.725960 4.444043 14 H 3.468248 3.762194 3.048101 4.020251 3.371988 15 H 2.708384 4.443966 4.020256 3.048100 2.561753 16 H 3.376817 4.955598 3.726055 2.425794 3.762120 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955549 3.762106 0.000000 14 H 4.444049 2.561752 1.808806 0.000000 15 H 3.762181 3.371807 2.977883 2.192547 0.000000 16 H 4.247912 4.443959 2.552200 2.977820 1.808807 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 1.070186 1.206445 -0.178471 2 6 0 1.389518 -0.000001 0.414131 3 6 0 1.070940 -1.206336 -0.178469 4 6 0 -1.070872 -1.206379 -0.178522 5 6 0 -1.389518 -0.000089 0.414131 6 6 0 -1.070254 1.206403 -0.178418 7 1 0 1.275902 2.124019 0.340235 8 1 0 1.567018 -0.000007 1.475763 9 1 0 -1.567018 -0.000152 1.475763 10 1 0 -1.096296 1.280844 -1.249763 11 1 0 -1.275994 2.123936 0.340352 12 1 0 1.096185 1.280820 -1.249822 13 1 0 1.276146 -2.123893 0.340457 14 1 0 1.096329 -1.280933 -1.249783 15 1 0 -1.096218 -1.280909 -1.249842 16 1 0 -1.276054 -2.123977 0.340340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345349 3.7573937 2.3797375 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 228.8156174439 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) = -231.602802183 A.U. after 9 cycles Convg = 0.1729D-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 0.000187166 -0.000054931 -0.000241736 2 6 -0.000044539 -0.000073407 0.000251130 3 6 -0.000103504 0.000083033 -0.000096875 4 6 -0.000068625 0.000072175 -0.000130600 5 6 0.000215850 -0.000154087 -0.000001545 6 6 -0.000243571 0.000079154 0.000176057 7 1 -0.000020440 0.000005351 0.000044431 8 1 0.000037385 -0.000006135 -0.000030545 9 1 -0.000030262 0.000014888 0.000035086 10 1 0.000031120 -0.000004671 -0.000043016 11 1 0.000044057 -0.000014297 -0.000017464 12 1 -0.000041877 0.000018628 0.000027698 13 1 -0.000016524 0.000018041 0.000043828 14 1 -0.000003158 0.000011267 0.000007367 15 1 0.000010447 0.000006455 -0.000005789 16 1 0.000046475 -0.000001462 -0.000018029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251130 RMS 0.000092253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132163 RMS 0.000033442 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19428 0.00600 0.01425 0.01588 0.01844 Eigenvalues --- 0.02061 0.03119 0.04129 0.05312 0.06224 Eigenvalues --- 0.06295 0.06308 0.06464 0.06644 0.07424 Eigenvalues --- 0.07721 0.07875 0.08223 0.08285 0.08702 Eigenvalues --- 0.09823 0.09903 0.10819 0.14985 0.14991 Eigenvalues --- 0.15906 0.19258 0.22808 0.36016 0.36030 Eigenvalues --- 0.36030 0.36048 0.36057 0.36057 0.36083 Eigenvalues --- 0.36184 0.36367 0.37077 0.39337 0.39930 Eigenvalues --- 0.41588 0.461671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.63711 -0.51748 0.18186 0.18184 -0.17473 R5 A25 A1 D3 D4 1 -0.17471 0.10121 0.10116 0.09549 0.09536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 0.18184 0.00023 -0.19428 2 R2 -0.57926 -0.51748 0.00000 0.00600 3 R3 0.00419 -0.00026 0.00000 0.01425 4 R4 0.00347 0.00114 -0.00005 0.01588 5 R5 -0.06460 -0.17471 -0.00010 0.01844 6 R6 0.00000 0.02123 0.00000 0.02061 7 R7 0.57960 0.63711 -0.00002 0.03119 8 R8 -0.00418 -0.00390 0.00000 0.04129 9 R9 -0.00346 0.00209 0.00000 0.05312 10 R10 -0.06460 -0.17473 -0.00004 0.06224 11 R11 -0.00346 0.00209 0.00000 0.06295 12 R12 -0.00418 -0.00390 0.00000 0.06308 13 R13 0.06464 0.18186 0.00000 0.06464 14 R14 0.00000 0.02124 0.00000 0.06644 15 R15 0.00347 0.00113 0.00000 0.07424 16 R16 0.00419 -0.00025 -0.00002 0.07721 17 A1 0.10806 0.10116 0.00000 0.07875 18 A2 -0.04596 -0.04817 0.00002 0.08223 19 A3 -0.02047 -0.01800 0.00000 0.08285 20 A4 0.04613 -0.01513 0.00000 0.08702 21 A5 0.00919 0.08876 0.00006 0.09823 22 A6 -0.01828 -0.02237 0.00002 0.09903 23 A7 0.00003 -0.04448 -0.00007 0.10819 24 A8 -0.00990 0.01475 0.00000 0.14985 25 A9 0.00992 0.02766 0.00000 0.14991 26 A10 -0.10832 -0.09367 0.00000 0.15906 27 A11 0.04587 0.05497 0.00000 0.19258 28 A12 0.02035 -0.02132 0.00005 0.22808 29 A13 -0.04608 0.05610 0.00000 0.36016 30 A14 -0.00891 -0.02343 0.00000 0.36030 31 A15 0.01820 -0.00377 0.00000 0.36030 32 A16 -0.10831 -0.09372 -0.00001 0.36048 33 A17 -0.00892 -0.02333 0.00000 0.36057 34 A18 -0.04608 0.05600 0.00000 0.36057 35 A19 0.02034 -0.02138 -0.00001 0.36083 36 A20 0.04587 0.05505 -0.00001 0.36184 37 A21 0.01820 -0.00376 0.00000 0.36367 38 A22 0.00002 -0.04449 -0.00002 0.37077 39 A23 0.00992 0.02765 0.00000 0.39337 40 A24 -0.00990 0.01476 -0.00009 0.39930 41 A25 0.10807 0.10121 0.00000 0.41588 42 A26 0.00919 0.08866 -0.00012 0.46167 43 A27 0.04613 -0.01502 0.000001000.00000 44 A28 -0.02047 -0.01794 0.000001000.00000 45 A29 -0.04596 -0.04824 0.000001000.00000 46 A30 -0.01828 -0.02238 0.000001000.00000 47 D1 0.05488 0.06615 0.000001000.00000 48 D2 0.05274 0.06602 0.000001000.00000 49 D3 0.16639 0.09549 0.000001000.00000 50 D4 0.16425 0.09536 0.000001000.00000 51 D5 -0.01376 -0.09375 0.000001000.00000 52 D6 -0.01590 -0.09388 0.000001000.00000 53 D7 0.00000 -0.00045 0.000001000.00000 54 D8 0.00073 -0.02416 0.000001000.00000 55 D9 0.01185 -0.01960 0.000001000.00000 56 D10 -0.01186 0.01868 0.000001000.00000 57 D11 -0.01113 -0.00503 0.000001000.00000 58 D12 0.00000 -0.00046 0.000001000.00000 59 D13 -0.00073 0.02323 0.000001000.00000 60 D14 0.00000 -0.00049 0.000001000.00000 61 D15 0.01113 0.00408 0.000001000.00000 62 D16 0.05436 0.03267 0.000001000.00000 63 D17 0.16603 0.00253 0.000001000.00000 64 D18 -0.01419 -0.05809 0.000001000.00000 65 D19 0.05249 0.03018 0.000001000.00000 66 D20 0.16415 0.00004 0.000001000.00000 67 D21 -0.01607 -0.06058 0.000001000.00000 68 D22 0.00000 -0.00045 0.000001000.00000 69 D23 0.00074 -0.04488 0.000001000.00000 70 D24 0.01190 -0.04736 0.000001000.00000 71 D25 -0.01190 0.04645 0.000001000.00000 72 D26 -0.01116 0.00202 0.000001000.00000 73 D27 0.00000 -0.00047 0.000001000.00000 74 D28 -0.00074 0.04394 0.000001000.00000 75 D29 0.00000 -0.00049 0.000001000.00000 76 D30 0.01116 -0.00297 0.000001000.00000 77 D31 -0.05437 -0.03224 0.000001000.00000 78 D32 -0.05249 -0.02975 0.000001000.00000 79 D33 0.01418 0.05844 0.000001000.00000 80 D34 0.01607 0.06094 0.000001000.00000 81 D35 -0.16603 -0.00224 0.000001000.00000 82 D36 -0.16415 0.00026 0.000001000.00000 83 D37 -0.05487 -0.06573 0.000001000.00000 84 D38 0.01377 0.09410 0.000001000.00000 85 D39 -0.16638 -0.09520 0.000001000.00000 86 D40 -0.05274 -0.06562 0.000001000.00000 87 D41 0.01590 0.09422 0.000001000.00000 88 D42 -0.16425 -0.09508 0.000001000.00000 RFO step: Lambda0=2.663648346D-07 Lambda=-8.38373780D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026856 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00002 0.00000 -0.00012 -0.00012 2.61062 R2 4.04485 -0.00011 0.00000 -0.00100 -0.00100 4.04385 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.61023 -0.00013 0.00000 0.00021 0.00021 2.61043 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04744 0.00012 0.00000 -0.00275 -0.00275 4.04469 R8 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R10 2.61022 -0.00013 0.00000 0.00021 0.00021 2.61043 R11 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R12 2.02941 -0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61074 0.00002 0.00000 -0.00012 -0.00012 2.61062 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80402 0.00003 0.00000 0.00037 0.00037 1.80439 A2 2.08825 -0.00002 0.00000 -0.00014 -0.00014 2.08811 A3 2.07448 -0.00001 0.00000 -0.00011 -0.00011 2.07436 A4 1.76355 0.00002 0.00000 0.00031 0.00031 1.76386 A5 1.59503 0.00001 0.00000 0.00023 0.00023 1.59525 A6 2.00194 -0.00001 0.00000 -0.00022 -0.00022 2.00172 A7 2.12389 0.00001 0.00000 -0.00016 -0.00016 2.12373 A8 2.05013 -0.00001 0.00000 -0.00018 -0.00018 2.04996 A9 2.05012 -0.00001 0.00000 -0.00010 -0.00010 2.05002 A10 1.80356 0.00000 0.00000 0.00069 0.00069 1.80425 A11 2.08841 0.00000 0.00000 -0.00024 -0.00024 2.08818 A12 2.07495 -0.00001 0.00000 -0.00044 -0.00044 2.07451 A13 1.76305 0.00004 0.00000 0.00089 0.00089 1.76394 A14 1.59441 -0.00001 0.00000 0.00051 0.00051 1.59492 A15 2.00210 0.00000 0.00000 -0.00040 -0.00040 2.00170 A16 1.80356 0.00000 0.00000 0.00069 0.00069 1.80424 A17 1.59442 -0.00001 0.00000 0.00051 0.00051 1.59493 A18 1.76304 0.00004 0.00000 0.00089 0.00089 1.76393 A19 2.07494 -0.00001 0.00000 -0.00044 -0.00044 2.07450 A20 2.08842 0.00000 0.00000 -0.00024 -0.00024 2.08819 A21 2.00210 0.00000 0.00000 -0.00040 -0.00040 2.00170 A22 2.12389 0.00001 0.00000 -0.00016 -0.00016 2.12373 A23 2.05012 -0.00001 0.00000 -0.00010 -0.00010 2.05002 A24 2.05013 -0.00001 0.00000 -0.00018 -0.00018 2.04996 A25 1.80402 0.00003 0.00000 0.00037 0.00037 1.80440 A26 1.59501 0.00001 0.00000 0.00023 0.00023 1.59524 A27 1.76356 0.00002 0.00000 0.00031 0.00031 1.76387 A28 2.07449 -0.00001 0.00000 -0.00012 -0.00012 2.07437 A29 2.08824 -0.00002 0.00000 -0.00014 -0.00014 2.08810 A30 2.00194 -0.00001 0.00000 -0.00022 -0.00022 2.00172 D1 1.13155 -0.00003 0.00000 -0.00111 -0.00111 1.13044 D2 -1.63837 0.00001 0.00000 0.00024 0.00024 -1.63814 D3 3.07250 0.00001 0.00000 -0.00052 -0.00052 3.07197 D4 0.30257 0.00005 0.00000 0.00082 0.00082 0.30339 D5 -0.59927 -0.00006 0.00000 -0.00156 -0.00156 -0.60083 D6 2.91399 -0.00002 0.00000 -0.00022 -0.00022 2.91377 D7 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D8 -2.09675 0.00000 0.00000 0.00001 0.00001 -2.09674 D9 2.17043 0.00000 0.00000 0.00015 0.00015 2.17058 D10 -2.17055 0.00000 0.00000 -0.00011 -0.00011 -2.17066 D11 2.01594 0.00000 0.00000 -0.00012 -0.00012 2.01583 D12 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D13 2.09663 0.00000 0.00000 0.00003 0.00003 2.09666 D14 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D15 -2.01607 0.00000 0.00000 0.00016 0.00016 -2.01591 D16 -1.13126 0.00005 0.00000 0.00093 0.00093 -1.13033 D17 -3.07135 0.00000 0.00000 -0.00055 -0.00055 -3.07190 D18 0.59871 0.00003 0.00000 0.00180 0.00180 0.60051 D19 1.63866 0.00001 0.00000 -0.00043 -0.00043 1.63824 D20 -0.30143 -0.00004 0.00000 -0.00190 -0.00190 -0.30333 D21 -2.91455 -0.00001 0.00000 0.00045 0.00044 -2.91411 D22 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D23 2.09686 -0.00001 0.00000 -0.00018 -0.00018 2.09669 D24 -2.17034 -0.00001 0.00000 -0.00037 -0.00037 -2.17071 D25 2.17022 0.00001 0.00000 0.00040 0.00040 2.17063 D26 -2.01604 0.00000 0.00000 0.00021 0.00021 -2.01583 D27 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D28 -2.09698 0.00001 0.00000 0.00021 0.00021 -2.09677 D29 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D30 2.01592 0.00000 0.00000 -0.00017 -0.00017 2.01574 D31 1.13131 -0.00005 0.00000 -0.00095 -0.00095 1.13037 D32 -1.63861 -0.00001 0.00000 0.00041 0.00041 -1.63820 D33 -0.59866 -0.00003 0.00000 -0.00182 -0.00182 -0.60048 D34 2.91460 0.00001 0.00000 -0.00046 -0.00046 2.91414 D35 3.07139 0.00000 0.00000 0.00053 0.00053 3.07192 D36 0.30146 0.00004 0.00000 0.00189 0.00189 0.30335 D37 -1.13149 0.00003 0.00000 0.00109 0.00109 -1.13041 D38 0.59932 0.00006 0.00000 0.00154 0.00154 0.60086 D39 -3.07246 -0.00001 0.00000 0.00051 0.00051 -3.07195 D40 1.63843 -0.00001 0.00000 -0.00025 -0.00025 1.63818 D41 -2.91394 0.00002 0.00000 0.00020 0.00020 -2.91374 D42 -0.30253 -0.00005 0.00000 -0.00083 -0.00083 -0.30337 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.860178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 3.2255 1.5526 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5089 1.3161 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1418 1.5526 3.2255 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3626 64.1249 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6479 121.8655 112.7417 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8588 121.8234 112.8451 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0438 98.0787 111.2015 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3883 108.8004 112.3188 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7026 116.3109 107.7095 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6901 124.8135 124.813 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.464 119.6733 115.5056 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4634 115.5054 119.6735 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3364 100.0 64.1238 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6573 112.7415 121.8656 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8859 112.8447 121.8234 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0156 111.2023 98.0792 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3528 112.318 108.8007 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.712 107.7101 116.3109 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3361 100.0 64.1249 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3535 112.3188 108.8004 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0149 111.2015 98.0787 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8854 112.8451 121.8234 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6579 112.7417 121.8655 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7121 107.7095 116.3109 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6901 124.813 124.8135 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4633 115.5056 119.6733 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.464 119.6735 115.5054 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.363 64.1238 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3876 108.8007 112.318 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0446 98.0792 111.2023 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8592 121.8234 112.8447 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6473 121.8656 112.7415 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7025 116.3109 107.7101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.833 95.866 114.6557 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.872 -83.0655 -64.3171 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.041 179.1128 -127.1741 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3361 0.1812 53.8532 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3358 -1.0571 -4.8643 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9593 -179.9887 176.163 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0033 0.0002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1351 -116.9977 -119.9026 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3564 121.5867 119.3037 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3631 -121.5862 -119.3036 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5051 121.4159 120.7937 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0035 0.0003 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1282 116.9985 119.9034 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0036 0.0006 0.0008 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5122 -121.4151 -120.7929 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8165 -114.6538 -95.8672 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9755 127.1751 -179.1137 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3033 4.865 1.0558 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8885 64.3177 83.0657 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2705 -53.8535 -0.1808 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9916 -176.1635 179.9887 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0033 0.0 0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1415 119.9034 116.9985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3514 -119.3036 -121.5862 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3447 119.3037 121.5867 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5106 -120.7929 -121.4151 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0034 0.0 0.0003 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1483 -119.9026 -116.9977 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0036 0.0008 0.0006 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5035 120.7937 121.4159 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8195 114.6557 95.866 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8855 -64.3171 -83.0655 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3008 -4.8643 -1.0571 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9942 176.163 -179.9887 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9777 -127.1741 179.1128 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2727 53.8532 0.1812 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8299 -95.8672 -114.6538 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3384 1.0558 4.865 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0389 -179.1137 127.1751 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.875 83.0657 64.3177 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9567 179.9887 -176.1635 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.334 -0.1808 -53.8535 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911278 3.847676 0.209785 2 6 0 -2.663287 2.690620 0.275867 3 6 0 -2.129363 1.503621 0.738328 4 6 0 -0.629078 1.036507 -0.717113 5 6 0 -0.716694 2.084494 -1.612632 6 6 0 -0.412029 3.380852 -1.244799 7 1 0 -2.339867 4.736307 -0.214435 8 1 0 -3.539226 2.631632 -0.346884 9 1 0 -1.343976 1.948033 -2.476614 10 1 0 0.371409 3.546083 -0.528611 11 1 0 -0.552460 4.179708 -1.948663 12 1 0 -1.164294 4.024192 0.961356 13 1 0 -2.723222 0.609137 0.715221 14 1 0 -1.395411 1.535262 1.522060 15 1 0 0.140422 1.057149 0.032131 16 1 0 -0.935436 0.052493 -1.019049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412781 1.381272 0.000000 4 C 3.225810 2.803588 2.141812 0.000000 5 C 2.803042 2.779036 2.803580 1.381270 0.000000 6 C 2.140441 2.803035 3.225837 2.412782 1.381545 7 H 1.073926 2.128341 3.376734 4.107068 3.409071 8 H 2.106860 1.076368 2.106611 3.339230 3.141364 9 H 3.338744 3.141364 3.339190 2.106609 1.076368 10 H 2.418026 3.253979 3.468523 2.708224 2.120215 11 H 2.572067 3.409033 4.107066 3.376729 2.128336 12 H 1.074245 2.120209 2.708206 3.468426 3.253950 13 H 3.376812 2.128191 1.073920 2.572871 3.409067 14 H 2.708402 2.120225 1.074208 2.418660 3.254014 15 H 3.468151 3.253984 2.418672 1.074208 2.120219 16 H 4.106789 3.409104 2.572860 1.073920 2.128196 6 7 8 9 10 6 C 0.000000 7 H 2.572056 0.000000 8 H 3.338704 2.426038 0.000000 9 H 2.106861 3.726087 3.134036 0.000000 10 H 1.074244 2.977644 4.020238 3.048118 0.000000 11 H 1.073926 2.551896 3.725991 2.426026 1.808746 12 H 2.418038 1.808747 3.048117 4.020243 2.192482 13 H 4.106787 4.247913 2.425782 3.725960 4.444043 14 H 3.468248 3.762194 3.048101 4.020251 3.371988 15 H 2.708384 4.443966 4.020256 3.048100 2.561753 16 H 3.376817 4.955598 3.726055 2.425794 3.762120 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955549 3.762106 0.000000 14 H 4.444049 2.561752 1.808806 0.000000 15 H 3.762181 3.371807 2.977883 2.192547 0.000000 16 H 4.247912 4.443959 2.552200 2.977820 1.808807 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 1.070186 1.206445 -0.178471 2 6 0 1.389518 -0.000001 0.414131 3 6 0 1.070940 -1.206336 -0.178469 4 6 0 -1.070872 -1.206379 -0.178522 5 6 0 -1.389518 -0.000089 0.414131 6 6 0 -1.070254 1.206403 -0.178418 7 1 0 1.275902 2.124019 0.340235 8 1 0 1.567018 -0.000007 1.475763 9 1 0 -1.567018 -0.000152 1.475763 10 1 0 -1.096296 1.280844 -1.249763 11 1 0 -1.275994 2.123936 0.340352 12 1 0 1.096185 1.280820 -1.249822 13 1 0 1.276146 -2.123893 0.340457 14 1 0 1.096329 -1.280933 -1.249783 15 1 0 -1.096218 -1.280909 -1.249842 16 1 0 -1.276054 -2.123977 0.340340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345349 3.7573937 2.3797375 ********************************************************************** 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 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00475 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25815 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341859 0.438883 -0.105785 -0.019997 -0.032979 0.081642 2 C 0.438883 5.282016 0.439646 -0.032889 -0.086073 -0.032979 3 C -0.105785 0.439646 5.341678 0.080681 -0.032889 -0.019996 4 C -0.019997 -0.032889 0.080681 5.341676 0.439646 -0.105785 5 C -0.032979 -0.086073 -0.032889 0.439646 5.282016 0.438883 6 C 0.081642 -0.032979 -0.019996 -0.105785 0.438883 5.341861 7 H 0.392452 -0.044226 0.003244 0.000120 0.000418 -0.009507 8 H -0.043406 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000472 -0.043417 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054299 0.395204 11 H -0.009506 0.000418 0.000120 0.003244 -0.044227 0.392452 12 H 0.395204 -0.054300 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044249 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054293 0.395244 -0.016195 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016195 0.395245 -0.054294 0.000915 16 H 0.000120 0.000416 -0.009442 0.392474 -0.044248 0.003242 7 8 9 10 11 12 1 C 0.392452 -0.043406 0.000473 -0.016263 -0.009506 0.395204 2 C -0.044226 0.407749 -0.000294 -0.000072 0.000418 -0.054300 3 C 0.003244 -0.043416 0.000472 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043417 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054299 -0.044227 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468316 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477355 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468318 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477357 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044249 -0.054293 -0.000078 0.000416 3 C 0.392474 0.395244 -0.016195 -0.009442 4 C -0.009441 -0.016195 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054294 -0.044248 6 C 0.000120 0.000331 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468273 -0.023466 0.000224 -0.000079 14 H -0.023466 0.477279 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477281 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468271 Mulliken atomic charges: 1 1 C -0.427185 2 C -0.219675 3 C -0.427087 4 C -0.427085 5 C -0.219675 6 C -0.427187 7 H 0.214957 8 H 0.208824 9 H 0.208824 10 H 0.217620 11 H 0.214955 12 H 0.217618 13 H 0.214948 14 H 0.217599 15 H 0.217598 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005390 2 C -0.010851 3 C 0.005461 4 C 0.005462 5 C -0.010851 6 C 0.005389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= -0.0002 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1788 ZZ= 2.7541 XY= -0.0002 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0085 ZZZ= -1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= 2.2519 XZZ= 0.0000 YZZ= -0.0026 YYZ= 1.4233 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3101 YYYY= -307.7560 ZZZZ= -89.1498 XXXY= -0.0013 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0024 ZZZX= 0.0000 ZZZY= 0.0025 XXYY= -116.5142 XXZZ= -76.0119 YYZZ= -68.2299 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.288156174439D+02 E-N=-9.959766273602D+02 KE= 2.312129051469D+02 1|1|UNPC-CHWS-277|FTS|RHF|3-21G|C6H10|JL5810|06-Mar-2013|0||# opt=qst2 freq hf/3-21g geom=connectivity||Boat TS HF 3-21G optimisation freque ncy QST2 fail||0,1|C,-1.9112779349,3.8476760371,0.2097846686|C,-2.6632 866721,2.6906199655,0.275866818|C,-2.129363266,1.5036207301,0.73832797 21|C,-0.6290781973,1.0365068558,-0.7171130261|C,-0.7166941482,2.084493 7327,-1.6126323935|C,-0.4120287547,3.3808516075,-1.2447985977|H,-2.339 8673221,4.7363073897,-0.2144353887|H,-3.5392261445,2.6316324685,-0.346 8840359|H,-1.3439758696,1.9480331854,-2.4766140339|H,0.3714093373,3.54 60828206,-0.5286112857|H,-0.5524596136,4.1797081029,-1.9486630192|H,-1 .1642942213,4.0241920235,0.9613556206|H,-2.7232224623,0.6091365823,0.7 152208964|H,-1.3954110782,1.5352623576,1.5220595268|H,0.1404218313,1.0 571493056,0.0321308211|H,-0.935436164,0.0524927651,-1.0190487728||Vers ion=EM64W-G09RevC.01|State=1-A|HF=-231.6028022|RMSD=1.729e-009|RMSF=9. 225e-005|Dipole=0.0439455,0.0056214,0.043493|Quadrupole=-1.118795,2.03 83309,-0.9195359,1.0136902,3.0681559,-1.0249669|PG=C01 [X(C6H10)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS 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 Wed Mar 06 14:20:34 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_opt_freq_QST2.chk ------------------------------------------------- Boat TS HF 3-21G optimisation frequency QST2 fail ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9112779349,3.8476760371,0.2097846686 C,0,-2.6632866721,2.6906199655,0.275866818 C,0,-2.129363266,1.5036207301,0.7383279721 C,0,-0.6290781973,1.0365068558,-0.7171130261 C,0,-0.7166941482,2.0844937327,-1.6126323935 C,0,-0.4120287547,3.3808516075,-1.2447985977 H,0,-2.3398673221,4.7363073897,-0.2144353887 H,0,-3.5392261445,2.6316324685,-0.3468840359 H,0,-1.3439758696,1.9480331854,-2.4766140339 H,0,0.3714093373,3.5460828206,-0.5286112857 H,0,-0.5524596136,4.1797081029,-1.9486630192 H,0,-1.1642942213,4.0241920235,0.9613556206 H,0,-2.7232224623,0.6091365823,0.7152208964 H,0,-1.3954110782,1.5352623576,1.5220595268 H,0,0.1404218313,1.0571493056,0.0321308211 H,0,-0.935436164,0.0524927651,-1.0190487728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 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) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1418 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) 1.3813 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) 1.3815 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) 103.3626 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8588 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0438 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3883 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7026 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.464 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4634 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3364 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6573 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8859 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0156 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3528 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.712 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3361 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3535 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0149 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8854 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6579 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7121 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.363 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3876 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0446 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8592 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6473 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.833 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.872 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.041 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3361 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3358 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9593 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0033 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1351 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3564 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3631 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5051 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0035 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1282 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0036 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5122 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8165 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9755 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3033 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8885 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2705 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9916 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0033 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1415 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3514 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3447 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5106 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0034 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1483 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0036 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5035 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8195 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8855 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3008 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9942 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9777 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2727 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8299 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3384 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0389 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.875 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9567 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.334 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911278 3.847676 0.209785 2 6 0 -2.663287 2.690620 0.275867 3 6 0 -2.129363 1.503621 0.738328 4 6 0 -0.629078 1.036507 -0.717113 5 6 0 -0.716694 2.084494 -1.612632 6 6 0 -0.412029 3.380852 -1.244799 7 1 0 -2.339867 4.736307 -0.214435 8 1 0 -3.539226 2.631632 -0.346884 9 1 0 -1.343976 1.948033 -2.476614 10 1 0 0.371409 3.546083 -0.528611 11 1 0 -0.552460 4.179708 -1.948663 12 1 0 -1.164294 4.024192 0.961356 13 1 0 -2.723222 0.609137 0.715221 14 1 0 -1.395411 1.535262 1.522060 15 1 0 0.140422 1.057149 0.032131 16 1 0 -0.935436 0.052493 -1.019049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412781 1.381272 0.000000 4 C 3.225810 2.803588 2.141812 0.000000 5 C 2.803042 2.779036 2.803580 1.381270 0.000000 6 C 2.140441 2.803035 3.225837 2.412782 1.381545 7 H 1.073926 2.128341 3.376734 4.107068 3.409071 8 H 2.106860 1.076368 2.106611 3.339230 3.141364 9 H 3.338744 3.141364 3.339190 2.106609 1.076368 10 H 2.418026 3.253979 3.468523 2.708224 2.120215 11 H 2.572067 3.409033 4.107066 3.376729 2.128336 12 H 1.074245 2.120209 2.708206 3.468426 3.253950 13 H 3.376812 2.128191 1.073920 2.572871 3.409067 14 H 2.708402 2.120225 1.074208 2.418660 3.254014 15 H 3.468151 3.253984 2.418672 1.074208 2.120219 16 H 4.106789 3.409104 2.572860 1.073920 2.128196 6 7 8 9 10 6 C 0.000000 7 H 2.572056 0.000000 8 H 3.338704 2.426038 0.000000 9 H 2.106861 3.726087 3.134036 0.000000 10 H 1.074244 2.977644 4.020238 3.048118 0.000000 11 H 1.073926 2.551896 3.725991 2.426026 1.808746 12 H 2.418038 1.808747 3.048117 4.020243 2.192482 13 H 4.106787 4.247913 2.425782 3.725960 4.444043 14 H 3.468248 3.762194 3.048101 4.020251 3.371988 15 H 2.708384 4.443966 4.020256 3.048100 2.561753 16 H 3.376817 4.955598 3.726055 2.425794 3.762120 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955549 3.762106 0.000000 14 H 4.444049 2.561752 1.808806 0.000000 15 H 3.762181 3.371807 2.977883 2.192547 0.000000 16 H 4.247912 4.443959 2.552200 2.977820 1.808807 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 1.070186 1.206445 -0.178471 2 6 0 1.389518 -0.000001 0.414131 3 6 0 1.070940 -1.206336 -0.178469 4 6 0 -1.070872 -1.206379 -0.178522 5 6 0 -1.389518 -0.000089 0.414131 6 6 0 -1.070254 1.206403 -0.178418 7 1 0 1.275902 2.124019 0.340235 8 1 0 1.567018 -0.000007 1.475763 9 1 0 -1.567018 -0.000152 1.475763 10 1 0 -1.096296 1.280844 -1.249763 11 1 0 -1.275994 2.123936 0.340352 12 1 0 1.096185 1.280820 -1.249822 13 1 0 1.276146 -2.123893 0.340457 14 1 0 1.096329 -1.280933 -1.249783 15 1 0 -1.096218 -1.280909 -1.249842 16 1 0 -1.276054 -2.123977 0.340340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345349 3.7573937 2.3797375 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 228.8156174439 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: H:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_opt_freq_QST2.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) = -231.602802183 A.U. after 1 cycles Convg = 0.5071D-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 4.05D+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= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.35D-03 6.17D-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= 1.95D-05 9.99D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.58D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.54D-11 2.72D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.81D-12 9.19D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.80D-13 2.12D-07. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 7.61D-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= 3.89D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.90D-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= 6.56D-12 4.85D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.65D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 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 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00475 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25815 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341859 0.438883 -0.105785 -0.019997 -0.032979 0.081642 2 C 0.438883 5.282016 0.439646 -0.032889 -0.086073 -0.032979 3 C -0.105785 0.439646 5.341678 0.080681 -0.032889 -0.019996 4 C -0.019997 -0.032889 0.080681 5.341676 0.439646 -0.105785 5 C -0.032979 -0.086073 -0.032889 0.439646 5.282016 0.438883 6 C 0.081642 -0.032979 -0.019996 -0.105785 0.438883 5.341861 7 H 0.392452 -0.044226 0.003244 0.000120 0.000418 -0.009507 8 H -0.043406 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000472 -0.043417 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054299 0.395204 11 H -0.009506 0.000418 0.000120 0.003244 -0.044227 0.392452 12 H 0.395204 -0.054300 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044249 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054293 0.395244 -0.016195 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016195 0.395245 -0.054294 0.000915 16 H 0.000120 0.000416 -0.009442 0.392474 -0.044248 0.003242 7 8 9 10 11 12 1 C 0.392452 -0.043406 0.000473 -0.016263 -0.009506 0.395204 2 C -0.044226 0.407749 -0.000294 -0.000072 0.000418 -0.054300 3 C 0.003244 -0.043416 0.000472 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043417 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054299 -0.044227 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468316 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477355 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468318 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477357 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044249 -0.054293 -0.000078 0.000416 3 C 0.392474 0.395244 -0.016195 -0.009442 4 C -0.009441 -0.016195 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054294 -0.044248 6 C 0.000120 0.000331 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468273 -0.023466 0.000224 -0.000079 14 H -0.023466 0.477279 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477281 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468271 Mulliken atomic charges: 1 1 C -0.427185 2 C -0.219675 3 C -0.427087 4 C -0.427085 5 C -0.219675 6 C -0.427187 7 H 0.214957 8 H 0.208824 9 H 0.208824 10 H 0.217620 11 H 0.214955 12 H 0.217618 13 H 0.214948 14 H 0.217599 15 H 0.217598 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005390 2 C -0.010851 3 C 0.005461 4 C 0.005462 5 C -0.010851 6 C 0.005389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064315 2 C -0.168417 3 C 0.063925 4 C 0.063935 5 C -0.168417 6 C 0.064306 7 H 0.004814 8 H 0.022872 9 H 0.022872 10 H 0.003639 11 H 0.004811 12 H 0.003636 13 H 0.005043 14 H 0.003811 15 H 0.003809 16 H 0.005046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072765 2 C -0.145545 3 C 0.072780 4 C 0.072790 5 C -0.145545 6 C 0.072756 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): = 587.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= -0.0002 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1788 ZZ= 2.7541 XY= -0.0002 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0085 ZZZ= -1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= 2.2519 XZZ= 0.0000 YZZ= -0.0026 YYZ= 1.4233 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3101 YYYY= -307.7560 ZZZZ= -89.1498 XXXY= -0.0013 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0024 ZZZX= 0.0000 ZZZY= 0.0025 XXYY= -116.5142 XXZZ= -76.0119 YYZZ= -68.2299 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.288156174439D+02 E-N=-9.959766273486D+02 KE= 2.312129051512D+02 Exact polarizability: 63.782 0.000 74.269 0.000 0.017 50.335 Approx polarizability: 59.551 -0.001 74.201 0.000 0.026 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 --- -839.6193 -2.4379 0.0001 0.0007 0.0010 4.8273 Low frequencies --- 7.6541 155.4894 381.7653 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.6193 155.4887 381.7653 Red. masses -- 8.4541 2.2258 5.4016 Frc consts -- 3.5114 0.0317 0.4638 IR Inten -- 1.5604 0.0000 0.0617 Raman Activ -- 27.0757 0.1964 42.7864 Depolar (P) -- 0.7499 0.7500 0.1874 Depolar (U) -- 0.8571 0.8571 0.3157 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 -- 394.9784 441.6345 459.2786 Red. masses -- 4.5445 2.1404 2.1533 Frc consts -- 0.4177 0.2460 0.2676 IR Inten -- 0.0005 12.0015 0.0038 Raman Activ -- 21.1449 18.3371 1.8297 Depolar (P) -- 0.7500 0.7500 0.1081 Depolar (U) -- 0.8571 0.8571 0.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.9371 494.2033 858.4602 Red. masses -- 1.7183 1.8134 1.4366 Frc consts -- 0.2142 0.2609 0.6238 IR Inten -- 2.9315 0.0413 0.1256 Raman Activ -- 0.5678 8.1978 5.1354 Depolar (P) -- 0.7500 0.1959 0.7321 Depolar (U) -- 0.8571 0.3276 0.8453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.04 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.01 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 0.03 -0.05 0.09 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.22 -0.08 -0.01 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.0284 872.0614 886.0055 Red. masses -- 1.2597 1.4572 1.0879 Frc consts -- 0.5554 0.6529 0.5032 IR Inten -- 15.8262 71.2210 7.2899 Raman Activ -- 1.1484 6.2684 0.6260 Depolar (P) -- 0.7499 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 -0.38 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 -0.19 0.18 -0.02 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 0.19 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 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.19 0.18 0.02 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 -- 981.0126 1084.9114 1105.9009 Red. masses -- 1.2284 1.0428 1.8258 Frc consts -- 0.6965 0.7232 1.3156 IR Inten -- 0.0003 0.0003 2.6508 Raman Activ -- 0.7808 3.8080 6.9934 Depolar (P) -- 0.7500 0.7500 0.0546 Depolar (U) -- 0.8571 0.8571 0.1036 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 0.15 -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 -0.15 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 -0.16 -0.15 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.10 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.10 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.16 0.15 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1118.9995 1131.1458 1160.3099 Red. masses -- 1.0768 1.9124 1.2585 Frc consts -- 0.7944 1.4417 0.9983 IR Inten -- 0.2062 26.5374 0.1530 Raman Activ -- 0.0003 0.1089 19.4944 Depolar (P) -- 0.2287 0.7500 0.3150 Depolar (U) -- 0.3722 0.8571 0.4791 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 0.16 -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 -0.12 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 0.16 -0.05 -0.32 0.27 -0.36 -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 -0.16 -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 -0.16 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.4548 1188.1181 1197.5803 Red. masses -- 1.2213 1.2203 1.2366 Frc consts -- 0.9724 1.0149 1.0449 IR Inten -- 31.3891 0.0000 0.0080 Raman Activ -- 2.9812 5.5021 6.9233 Depolar (P) -- 0.7500 0.1571 0.7500 Depolar (U) -- 0.8571 0.2715 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 -0.04 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 0.04 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 -0.37 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 -0.02 0.04 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1217.9337 1396.3424 1403.0619 Red. masses -- 1.2707 1.4493 2.0932 Frc consts -- 1.1106 1.6649 2.4278 IR Inten -- 20.4445 3.4966 2.1323 Raman Activ -- 3.2273 7.0262 2.5819 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 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 -0.14 -0.05 0.10 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 -0.15 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 -0.14 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.44 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 15 1 -0.44 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5743 1423.4912 1582.9585 Red. masses -- 1.8772 1.3466 1.3353 Frc consts -- 2.2225 1.6077 1.9713 IR Inten -- 0.1060 0.0000 10.4415 Raman Activ -- 9.9510 9.0254 0.0179 Depolar (P) -- 0.0503 0.7500 0.7404 Depolar (U) -- 0.0958 0.8571 0.8508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 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 -0.05 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 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 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 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.03 -0.20 -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 -- 1599.6748 1671.3963 1686.9327 Red. masses -- 1.1982 1.2693 1.4403 Frc consts -- 1.8066 2.0892 2.4149 IR Inten -- 0.0000 0.5684 1.8519 Raman Activ -- 9.3936 3.5211 20.7000 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.04 0.00 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.04 0.00 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 -0.14 0.40 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.21 0.02 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.45 -0.08 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.14 0.40 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.11 -0.45 -0.08 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 0.01 -0.07 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.05 -0.13 0.01 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.05 -0.13 0.01 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 0.01 -0.07 31 32 33 A A A Frequencies -- 1687.1298 1747.5945 3302.0895 Red. masses -- 1.2894 2.8559 1.0710 Frc consts -- 2.1624 5.1389 6.8804 IR Inten -- 6.6635 0.0000 0.4107 Raman Activ -- 13.2274 22.6909 20.6852 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.04 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 -0.02 0.04 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 0.02 -0.02 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.04 -0.11 0.18 -0.01 0.00 0.20 0.05 0.23 0.14 8 1 0.00 -0.10 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.10 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.02 -0.15 -0.03 -0.01 0.30 0.07 0.00 -0.01 0.21 11 1 -0.04 -0.11 0.18 -0.01 0.00 -0.20 0.05 -0.23 -0.14 12 1 -0.02 -0.15 -0.03 -0.01 -0.30 -0.07 0.00 0.01 -0.21 13 1 -0.01 0.17 0.41 0.01 0.00 -0.20 0.04 -0.20 0.12 14 1 -0.10 0.43 -0.08 0.01 -0.30 0.08 0.00 -0.01 -0.16 15 1 0.10 0.43 -0.08 0.01 0.30 -0.08 0.00 0.01 0.16 16 1 0.01 0.17 0.41 0.01 0.00 0.20 0.04 0.20 -0.12 34 35 36 A A A Frequencies -- 3303.0141 3307.3780 3309.1128 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8074 6.9707 6.9371 IR Inten -- 0.0272 27.4017 31.0759 Raman Activ -- 26.8366 77.5987 2.1504 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 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 0.25 0.15 -0.03 -0.15 -0.09 0.03 0.16 0.10 8 1 0.01 0.00 0.04 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.01 0.00 -0.04 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.34 11 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.34 13 1 -0.06 0.27 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 -0.02 -0.36 15 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 0.02 0.36 16 1 -0.06 -0.27 0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.6074 3324.7499 3380.0147 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8459 6.9322 7.5057 IR Inten -- 30.8600 1.1088 0.0013 Raman Activ -- 0.3848 361.6704 23.4406 Depolar (P) -- 0.4950 0.0785 0.7500 Depolar (U) -- 0.6622 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 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 -0.35 -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 0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.35 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 13 1 0.06 -0.28 0.17 0.06 -0.27 0.16 0.07 -0.33 0.18 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 -0.06 -0.28 0.17 -0.06 -0.27 0.16 0.07 0.33 -0.18 40 41 42 A A A Frequencies -- 3384.1120 3397.0441 3403.8652 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5223 7.5742 7.6040 IR Inten -- 1.5590 12.5303 40.0187 Raman Activ -- 36.0111 92.0506 97.7018 Depolar (P) -- 0.7500 0.7499 0.6041 Depolar (U) -- 0.8571 0.8571 0.7532 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 -0.32 -0.18 0.07 0.32 0.18 -0.06 -0.30 -0.16 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 0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 11 1 -0.07 0.32 0.18 -0.07 0.32 0.18 0.06 -0.30 -0.16 12 1 0.00 0.03 -0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 13 1 -0.07 0.34 -0.19 -0.07 0.31 -0.17 -0.06 0.31 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 15 1 0.00 0.03 0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 16 1 -0.07 -0.34 0.19 0.07 0.31 -0.17 0.06 0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 397.99918 480.31730 758.37826 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18033 0.11421 Rotational constants (GHZ): 4.53453 3.75739 2.37974 1 imaginary frequencies ignored. Zero-point vibrational energy 398729.4 (Joules/Mol) 95.29862 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.71 549.27 568.29 635.41 660.80 (Kelvin) 661.75 711.05 1235.13 1244.58 1254.70 1274.76 1411.46 1560.94 1591.14 1609.99 1627.46 1669.43 1672.51 1709.43 1723.05 1752.33 2009.02 2018.69 2039.57 2048.08 2277.52 2301.57 2404.76 2427.12 2427.40 2514.40 4750.96 4752.29 4758.57 4761.07 4773.29 4783.57 4863.08 4868.98 4887.58 4897.40 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157497 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123023 Sum of electronic and zero-point Energies= -231.450934 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444361 Sum of electronic and thermal Free Energies= -231.479780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.564 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.054 15.603 8.941 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.259190D-56 -56.586381 -130.294957 Total V=0 0.185313D+14 13.267907 30.550484 Vib (Bot) 0.650620D-69 -69.186673 -159.308202 Vib (Bot) 1 0.130197D+01 0.114603 0.263882 Vib (Bot) 2 0.473019D+00 -0.325122 -0.748620 Vib (Bot) 3 0.452908D+00 -0.343990 -0.792065 Vib (Bot) 4 0.390925D+00 -0.407906 -0.939239 Vib (Bot) 5 0.370558D+00 -0.431143 -0.992744 Vib (Bot) 6 0.369826D+00 -0.432002 -0.994721 Vib (Bot) 7 0.334269D+00 -0.475904 -1.095810 Vib (V=0) 0.465173D+01 0.667615 1.537240 Vib (V=0) 1 0.189468D+01 0.277536 0.639051 Vib (V=0) 2 0.118829D+01 0.074923 0.172518 Vib (V=0) 3 0.117463D+01 0.069901 0.160953 Vib (V=0) 4 0.113468D+01 0.054875 0.126353 Vib (V=0) 5 0.112235D+01 0.050126 0.115420 Vib (V=0) 6 0.112191D+01 0.049958 0.115032 Vib (V=0) 7 0.110144D+01 0.041963 0.096623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136300D+06 5.134495 11.822611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187164 -0.000054934 -0.000241735 2 6 -0.000044540 -0.000073406 0.000251128 3 6 -0.000103506 0.000083035 -0.000096877 4 6 -0.000068626 0.000072177 -0.000130602 5 6 0.000215849 -0.000154086 -0.000001547 6 6 -0.000243571 0.000079151 0.000176056 7 1 -0.000020440 0.000005351 0.000044431 8 1 0.000037387 -0.000006135 -0.000030544 9 1 -0.000030261 0.000014888 0.000035088 10 1 0.000031121 -0.000004670 -0.000043015 11 1 0.000044057 -0.000014297 -0.000017464 12 1 -0.000041877 0.000018629 0.000027700 13 1 -0.000016524 0.000018040 0.000043829 14 1 -0.000003157 0.000011266 0.000007368 15 1 0.000010448 0.000006454 -0.000005788 16 1 0.000046475 -0.000001464 -0.000018029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251128 RMS 0.000092253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132163 RMS 0.000033442 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 --- -0.07797 0.00295 0.00919 0.01562 0.01651 Eigenvalues --- 0.01701 0.03077 0.03118 0.03762 0.03991 Eigenvalues --- 0.04917 0.04990 0.05479 0.05884 0.06439 Eigenvalues --- 0.06455 0.06616 0.06641 0.06911 0.07528 Eigenvalues --- 0.08516 0.08729 0.10139 0.13067 0.13197 Eigenvalues --- 0.14250 0.16293 0.22094 0.38556 0.38613 Eigenvalues --- 0.38965 0.39094 0.39281 0.39614 0.39771 Eigenvalues --- 0.39806 0.39886 0.40188 0.40267 0.48024 Eigenvalues --- 0.48503 0.57788 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 -0.55552 0.55492 0.15006 0.15006 -0.14979 R10 D41 D6 D21 D34 1 -0.14979 0.11750 -0.11750 -0.11737 0.11736 Angle between quadratic step and forces= 75.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033427 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00002 0.00000 -0.00019 -0.00019 2.61055 R2 4.04485 -0.00011 0.00000 -0.00087 -0.00087 4.04398 R3 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61023 -0.00013 0.00000 0.00033 0.00033 2.61055 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04744 0.00012 0.00000 -0.00346 -0.00346 4.04398 R8 2.02942 -0.00001 0.00000 0.00003 0.00003 2.02944 R9 2.02996 0.00000 0.00000 0.00008 0.00008 2.03003 R10 2.61022 -0.00013 0.00000 0.00033 0.00033 2.61055 R11 2.02996 0.00000 0.00000 0.00007 0.00007 2.03003 R12 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.61074 0.00002 0.00000 -0.00019 -0.00019 2.61055 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80402 0.00003 0.00000 0.00040 0.00040 1.80442 A2 2.08825 -0.00002 0.00000 -0.00015 -0.00015 2.08810 A3 2.07448 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A4 1.76355 0.00002 0.00000 0.00051 0.00051 1.76406 A5 1.59503 0.00001 0.00000 0.00010 0.00010 1.59512 A6 2.00194 -0.00001 0.00000 -0.00029 -0.00029 2.00165 A7 2.12389 0.00001 0.00000 -0.00010 -0.00010 2.12379 A8 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A9 2.05012 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A10 1.80356 0.00000 0.00000 0.00086 0.00086 1.80442 A11 2.08841 0.00000 0.00000 -0.00031 -0.00032 2.08810 A12 2.07495 -0.00001 0.00000 -0.00056 -0.00056 2.07439 A13 1.76305 0.00004 0.00000 0.00101 0.00101 1.76406 A14 1.59441 -0.00001 0.00000 0.00072 0.00072 1.59513 A15 2.00210 0.00000 0.00000 -0.00045 -0.00045 2.00165 A16 1.80356 0.00000 0.00000 0.00086 0.00086 1.80442 A17 1.59442 -0.00001 0.00000 0.00070 0.00071 1.59513 A18 1.76304 0.00004 0.00000 0.00102 0.00102 1.76406 A19 2.07494 -0.00001 0.00000 -0.00056 -0.00056 2.07439 A20 2.08842 0.00000 0.00000 -0.00032 -0.00033 2.08810 A21 2.00210 0.00000 0.00000 -0.00045 -0.00045 2.00165 A22 2.12389 0.00001 0.00000 -0.00010 -0.00010 2.12379 A23 2.05012 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A24 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A25 1.80402 0.00003 0.00000 0.00039 0.00039 1.80442 A26 1.59501 0.00001 0.00000 0.00011 0.00011 1.59512 A27 1.76356 0.00002 0.00000 0.00050 0.00050 1.76406 A28 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A29 2.08824 -0.00002 0.00000 -0.00014 -0.00014 2.08810 A30 2.00194 -0.00001 0.00000 -0.00028 -0.00028 2.00165 D1 1.13155 -0.00003 0.00000 -0.00140 -0.00140 1.13015 D2 -1.63837 0.00001 0.00000 0.00037 0.00037 -1.63801 D3 3.07250 0.00001 0.00000 -0.00055 -0.00055 3.07194 D4 0.30257 0.00005 0.00000 0.00122 0.00122 0.30379 D5 -0.59927 -0.00006 0.00000 -0.00173 -0.00173 -0.60100 D6 2.91399 -0.00002 0.00000 0.00005 0.00005 2.91403 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 -2.09675 0.00000 0.00000 0.00006 0.00006 -2.09669 D9 2.17043 0.00000 0.00000 0.00027 0.00027 2.17070 D10 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D11 2.01594 0.00000 0.00000 -0.00015 -0.00015 2.01580 D12 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D13 2.09663 0.00000 0.00000 0.00006 0.00006 2.09669 D14 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D15 -2.01607 0.00000 0.00000 0.00027 0.00027 -2.01580 D16 -1.13126 0.00005 0.00000 0.00111 0.00111 -1.13015 D17 -3.07135 0.00000 0.00000 -0.00059 -0.00059 -3.07194 D18 0.59871 0.00003 0.00000 0.00229 0.00229 0.60100 D19 1.63866 0.00001 0.00000 -0.00066 -0.00066 1.63801 D20 -0.30143 -0.00004 0.00000 -0.00236 -0.00236 -0.30379 D21 -2.91455 -0.00001 0.00000 0.00052 0.00052 -2.91403 D22 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D23 2.09686 -0.00001 0.00000 -0.00018 -0.00018 2.09669 D24 -2.17034 -0.00001 0.00000 -0.00036 -0.00036 -2.17070 D25 2.17022 0.00001 0.00000 0.00047 0.00047 2.17070 D26 -2.01604 0.00000 0.00000 0.00024 0.00024 -2.01580 D27 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D28 -2.09698 0.00001 0.00000 0.00030 0.00030 -2.09669 D29 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D30 2.01592 0.00000 0.00000 -0.00012 -0.00012 2.01580 D31 1.13131 -0.00005 0.00000 -0.00117 -0.00117 1.13015 D32 -1.63861 -0.00001 0.00000 0.00061 0.00061 -1.63801 D33 -0.59866 -0.00003 0.00000 -0.00234 -0.00234 -0.60100 D34 2.91460 0.00001 0.00000 -0.00056 -0.00056 2.91403 D35 3.07139 0.00000 0.00000 0.00055 0.00055 3.07194 D36 0.30146 0.00004 0.00000 0.00233 0.00233 0.30379 D37 -1.13149 0.00003 0.00000 0.00135 0.00135 -1.13015 D38 0.59932 0.00006 0.00000 0.00168 0.00168 0.60100 D39 -3.07246 -0.00001 0.00000 0.00052 0.00052 -3.07194 D40 1.63843 -0.00001 0.00000 -0.00042 -0.00042 1.63801 D41 -2.91394 0.00002 0.00000 -0.00009 -0.00009 -2.91403 D42 -0.30253 -0.00005 0.00000 -0.00126 -0.00126 -0.30379 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.081515D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1418 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -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) 103.3626 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6479 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8588 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0438 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3883 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7026 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6901 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.464 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4634 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3364 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6573 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8859 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0156 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3528 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.712 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3361 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3535 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0149 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8854 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6579 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7121 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6901 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4633 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.464 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.363 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3876 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0446 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8592 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6473 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7025 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.833 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.872 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.041 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3361 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3358 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9593 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0033 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1351 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3564 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3631 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5051 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0035 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1282 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0036 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5122 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8165 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9755 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3033 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8885 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2705 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9916 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0033 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1415 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3514 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3447 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5106 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0034 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1483 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0036 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5035 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8195 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8855 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3008 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9942 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9777 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2727 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8299 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3384 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0389 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.875 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9567 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.334 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-277|Freq|RHF|3-21G|C6H10|JL5810|06-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boat TS HF 3-21 G optimisation frequency QST2 fail||0,1|C,-1.9112779349,3.8476760371,0 .2097846686|C,-2.6632866721,2.6906199655,0.275866818|C,-2.129363266,1. 5036207301,0.7383279721|C,-0.6290781973,1.0365068558,-0.7171130261|C,- 0.7166941482,2.0844937327,-1.6126323935|C,-0.4120287547,3.3808516075,- 1.2447985977|H,-2.3398673221,4.7363073897,-0.2144353887|H,-3.539226144 5,2.6316324685,-0.3468840359|H,-1.3439758696,1.9480331854,-2.476614033 9|H,0.3714093373,3.5460828206,-0.5286112857|H,-0.5524596136,4.17970810 29,-1.9486630192|H,-1.1642942213,4.0241920235,0.9613556206|H,-2.723222 4623,0.6091365823,0.7152208964|H,-1.3954110782,1.5352623576,1.52205952 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 14:20:45 2013.