Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-279.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 303. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %chk=OJA_Boat_TS_Opt_Freq_Finally.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=5,7=1,11=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=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 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 Optimisation 2 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.60508 -2.38797 -0.41558 C 1.25127 -1.28575 0.24637 C 0.53009 -0.10799 -0.34974 C -0.76378 -0.12676 0.50014 C -0.4792 -1.31085 1.38304 C -1.20472 -2.42874 1.43007 H 1.39653 -2.50847 -1.4771 H 2.11999 -3.2107 0.07353 H -2.09356 -2.5591 0.81539 H -0.94364 -3.25514 2.08591 H -1.67128 -0.25043 -0.10541 H -0.88675 0.80875 1.06503 H 1.07829 0.83725 -0.22572 H 0.33718 -0.2213 -1.42468 H 0.4055 -1.22726 2.01747 H 1.48054 -1.21167 1.31133 ------------------ Boat TS Opt & Freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.04422 3.02927 -1.06553 C -4.56435 2.45889 -2.35655 C -4.1067 1.35668 -2.95149 C -6.8818 1.15543 -1.06433 C -6.27344 2.33494 -1.19431 C -5.32211 2.93659 -0.19653 H -3.20312 2.45791 -0.65123 H -3.70056 4.0692 -1.16462 H -5.64133 3.92846 0.15516 H -5.18677 2.31406 0.69771 H -6.7325 0.52938 -0.18648 H -7.55536 0.77019 -1.82535 H -3.28551 0.77936 -2.53054 H -4.52956 0.98962 -3.88299 H -6.45324 2.92663 -2.09418 H -5.39148 3.00362 -2.81621 Iteration 1 RMS(Cart)= 0.09283211 RMS(Int)= 0.98745665 Iteration 2 RMS(Cart)= 0.05229672 RMS(Int)= 0.98066102 Iteration 3 RMS(Cart)= 0.04910587 RMS(Int)= 0.97659745 Iteration 4 RMS(Cart)= 0.04506266 RMS(Int)= 0.97457287 Iteration 5 RMS(Cart)= 0.03960220 RMS(Int)= 0.97427941 Iteration 6 RMS(Cart)= 0.03522259 RMS(Int)= 0.97527764 Iteration 7 RMS(Cart)= 0.03178817 RMS(Int)= 0.97697961 Iteration 8 RMS(Cart)= 0.01716071 RMS(Int)= 0.97831753 Iteration 9 RMS(Cart)= 0.00657459 RMS(Int)= 0.97911044 Iteration 10 RMS(Cart)= 0.00511444 RMS(Int)= 0.97965410 Iteration 11 RMS(Cart)= 0.00409113 RMS(Int)= 0.98006696 Iteration 12 RMS(Cart)= 0.00327811 RMS(Int)= 0.98038824 Iteration 13 RMS(Cart)= 0.00262350 RMS(Int)= 0.98063867 Iteration 14 RMS(Cart)= 0.00209716 RMS(Int)= 0.98083311 Iteration 15 RMS(Cart)= 0.00167553 RMS(Int)= 0.98098339 Iteration 16 RMS(Cart)= 0.00133887 RMS(Int)= 0.98109908 Iteration 17 RMS(Cart)= 0.00107060 RMS(Int)= 0.98118789 Iteration 18 RMS(Cart)= 0.00085704 RMS(Int)= 0.98125592 Iteration 19 RMS(Cart)= 0.00068703 RMS(Int)= 0.98130797 Iteration 20 RMS(Cart)= 0.00055160 RMS(Int)= 0.98134777 Iteration 21 RMS(Cart)= 0.00044360 RMS(Int)= 0.98137819 Iteration 22 RMS(Cart)= 0.00035734 RMS(Int)= 0.98140146 Iteration 23 RMS(Cart)= 0.00028833 RMS(Int)= 0.98141926 Iteration 24 RMS(Cart)= 0.00023301 RMS(Int)= 0.98143290 Iteration 25 RMS(Cart)= 0.00018860 RMS(Int)= 0.98144336 Iteration 26 RMS(Cart)= 0.00015287 RMS(Int)= 0.98145140 Iteration 27 RMS(Cart)= 0.00012408 RMS(Int)= 0.98145758 Iteration 28 RMS(Cart)= 0.00010084 RMS(Int)= 0.98146234 Iteration 29 RMS(Cart)= 0.00008206 RMS(Int)= 0.98146601 Iteration 30 RMS(Cart)= 0.00006686 RMS(Int)= 0.98146886 Iteration 31 RMS(Cart)= 0.00005453 RMS(Int)= 0.98147106 Iteration 32 RMS(Cart)= 0.00004453 RMS(Int)= 0.98147277 Iteration 33 RMS(Cart)= 0.00003640 RMS(Int)= 0.98147410 Iteration 34 RMS(Cart)= 0.00002978 RMS(Int)= 0.98147514 Iteration 35 RMS(Cart)= 0.00002439 RMS(Int)= 0.98147595 Iteration 36 RMS(Cart)= 0.00002000 RMS(Int)= 0.98147658 Iteration 37 RMS(Cart)= 0.00001641 RMS(Int)= 0.98147708 Iteration 38 RMS(Cart)= 0.00001348 RMS(Int)= 0.98147747 Iteration 39 RMS(Cart)= 0.00001109 RMS(Int)= 0.98147778 Iteration 40 RMS(Cart)= 0.00000912 RMS(Int)= 0.98147802 Iteration 41 RMS(Cart)= 0.00000752 RMS(Int)= 0.98147822 Iteration 42 RMS(Cart)= 0.00000620 RMS(Int)= 0.98147837 Iteration 43 RMS(Cart)= 0.00000512 RMS(Int)= 0.98147849 Iteration 44 RMS(Cart)= 0.00000423 RMS(Int)= 0.98147858 Iteration 45 RMS(Cart)= 0.00000350 RMS(Int)= 0.98147866 Iteration 46 RMS(Cart)= 0.00000290 RMS(Int)= 0.98147872 Iteration 47 RMS(Cart)= 0.00000240 RMS(Int)= 0.98147877 Iteration 48 RMS(Cart)= 0.00000199 RMS(Int)= 0.98147881 Iteration 49 RMS(Cart)= 0.00000165 RMS(Int)= 0.98147884 Iteration 50 RMS(Cart)= 0.00000137 RMS(Int)= 0.98147886 Iteration 51 RMS(Cart)= 0.00000114 RMS(Int)= 0.98147888 Iteration 52 RMS(Cart)= 0.00000095 RMS(Int)= 0.98147890 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.98147891 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.98147892 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.98147893 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.98147893 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.98147894 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.98147894 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.98147895 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.98147895 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.98147895 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6869 0.1613 0.1669 1.0348 2 6.3533 4.6519 -1.7139 -1.7014 0.9927 3 2.0570 2.0659 0.0089 0.0089 4 2.0538 2.0660 0.0122 0.0122 1.0000 5 2.8425 2.6883 -0.1613 -0.1542 0.9565 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6269 1.7139 1.7013 0.9927 8 2.0782 2.0676 -0.0106 -0.0106 1.0000 9 2.0749 2.0643 -0.0105 -0.0105 1.0000 10 2.8425 2.6783 -0.1613 -0.1642 1.0184 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6715 0.1613 0.1515 0.9398 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0676 0.0106 0.0106 1.0000 16 2.0538 2.0643 0.0105 0.0105 1.0000 17 1.0653 1.3627 0.3400 0.2974 0.8747 18 2.1232 2.1042 -0.0751 -0.0190 0.2535 19 2.1270 2.1208 -0.0782 -0.0062 0.0796 20 1.9540 1.8924 0.0084 -0.0616 21 1.7110 1.7563 0.1168 0.0454 0.3884 22 2.0329 2.0098 -0.0857 -0.0231 0.2695 23 2.1867 2.1876 0.0000 0.0009 24 2.0766 2.0356 -0.0284 -0.0411 1.4460 25 2.0198 2.0585 0.0284 0.0387 1.3627 26 1.7453 1.4178 -0.3400 -0.3276 0.9634 27 1.9707 2.1729 0.0763 0.2022 2.6510 28 1.9730 2.1711 0.0770 0.1982 2.5726 29 1.9446 1.9231 0.0047 -0.0214 30 1.9707 1.7962 -0.1299 -0.1745 1.3436 31 1.8616 1.8538 0.0857 -0.0078 -0.0906 32 1.7453 1.4130 -0.3400 -0.3324 0.9776 33 1.9707 2.0240 -0.0084 0.0532 34 1.9446 1.8886 -0.1168 -0.0560 0.4792 35 1.9730 2.0717 0.0751 0.0987 1.3138 36 1.9707 2.0721 0.0782 0.1014 1.2973 37 1.8616 1.9318 0.0857 0.0703 0.8202 38 2.1867 2.1957 0.0000 0.0090 39 2.0198 2.0230 0.0284 0.0032 0.1136 40 2.0766 2.0604 -0.0284 -0.0162 0.5710 41 1.0653 1.4582 0.3400 0.3929 1.1555 42 1.9540 1.9259 -0.0047 -0.0281 43 1.7110 1.7985 0.1299 0.0875 0.6736 44 2.1232 2.1659 -0.0763 0.0426 -0.5591 45 2.1270 2.1638 -0.0770 0.0368 -0.4776 46 2.0329 1.8456 -0.0857 -0.1873 2.1867 47 -1.7199 -1.9246 -0.1744 -0.2047 1.1735 48 1.4074 1.2776 -0.1742 -0.1298 0.7452 49 0.0125 -0.1006 0.0093 -0.1130 50 3.1397 3.1016 -3.1321 -0.0382 0.0122 51 -3.1340 2.6960 2.6402 5.8300 2.2082 52 -0.0067 -0.3851 -0.5012 -0.3784 0.7549 53 0.0000 0.0069 0.0000 0.0069 54 2.0082 2.1718 -2.0477 0.1636 -0.0799 55 -2.1310 -2.1476 2.1162 -0.0166 -0.0079 56 -2.0082 -2.0616 -0.0466 -0.0534 1.1462 57 0.0000 0.1033 1.0473 0.1033 0.0986 58 2.1440 2.0671 -1.0720 -0.0770 0.0718 59 2.1310 2.1058 -0.0219 -0.0252 1.1501 60 -2.1440 -2.0125 1.0720 0.1316 0.1227 61 0.0000 -0.0487 -1.0473 -0.0487 0.0465 62 2.0687 1.9326 -0.1744 -0.1361 0.7803 63 -2.1464 -2.4565 1.0670 -0.3101 -0.2906 64 -0.0311 0.1925 1.5825 0.2236 0.1413 65 -1.0590 -1.2702 -0.1742 -0.2113 1.2127 66 1.0091 0.6238 -2.0744 -0.3853 0.1857 67 3.1244 -3.0104 -1.5589 -6.1348 3.9354 68 0.0000 0.0263 0.0000 0.0263 69 -2.1014 -2.0263 0.0466 0.0751 1.6114 70 2.0872 2.0749 0.0219 -0.0123 -0.5614 71 -2.0872 -2.1315 2.0477 -0.0443 -0.0216 72 2.0946 2.0991 -1.0473 0.0046 -0.0044 73 0.0000 -0.0828 -1.0720 -0.0828 0.0773 74 2.1014 2.1807 -2.1162 0.0793 -0.0375 75 0.0000 0.1282 1.0720 0.1282 0.1196 76 -2.0946 -2.0538 1.0473 0.0408 0.0389 77 -2.0687 -1.8409 0.1744 0.2278 1.3061 78 1.0590 1.2019 0.1742 0.1429 0.8201 79 0.0311 0.1615 -0.0093 0.1304 80 -3.1244 -3.0790 3.1321 0.0455 0.0145 81 2.1464 2.5944 -2.6402 0.4480 -0.1697 82 -1.0091 -0.6461 0.5012 0.3630 0.7243 83 1.7199 1.8446 0.1744 0.1247 0.7151 84 -0.0125 -0.0795 -1.0670 -0.0670 0.0628 85 3.1340 -2.6688 -1.5825 -5.8028 3.6668 86 -1.4074 -1.1962 0.1742 0.2112 1.2121 87 -3.1397 -3.1203 2.0744 0.0194 0.0094 88 0.0067 0.5736 1.5589 0.5669 0.3636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4218 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4617 3.362 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(1,8) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.4226 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,16) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4484 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R9 R(3,14) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.4173 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,11) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,12) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4137 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,15) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,9) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R16 R(6,10) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 78.0777 61.0378 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.5606 121.6516 113.0432 estimate D2E/DX2 ! ! A3 A(2,1,8) 121.5136 121.8701 112.9112 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.4265 111.956 112.9151 estimate D2E/DX2 ! ! A5 A(6,1,8) 100.6308 98.0317 111.4155 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.1547 116.4778 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3401 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,16) 116.6286 118.9815 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,16) 117.9446 115.7271 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.232 100.0 61.0378 estimate D2E/DX2 ! ! A11 A(2,3,13) 124.4967 112.9112 121.6516 estimate D2E/DX2 ! ! A12 A(2,3,14) 124.3973 113.0432 121.8701 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.1867 111.4155 111.956 estimate D2E/DX2 ! ! A14 A(4,3,14) 102.9166 112.9151 98.0317 estimate D2E/DX2 ! ! A15 A(13,3,14) 106.2152 106.6601 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.9561 100.0 61.0378 estimate D2E/DX2 ! ! A17 A(3,4,11) 115.9659 112.9151 111.956 estimate D2E/DX2 ! ! A18 A(3,4,12) 108.2084 111.4155 98.0317 estimate D2E/DX2 ! ! A19 A(5,4,11) 118.6981 113.0432 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,12) 118.7224 112.9112 121.8701 estimate D2E/DX2 ! ! A21 A(11,4,12) 110.6864 106.6601 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.8041 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,15) 115.912 115.7271 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,15) 118.0525 118.9815 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 83.5487 61.0378 100.0 estimate D2E/DX2 ! ! A26 A(1,6,9) 110.3441 111.956 111.4155 estimate D2E/DX2 ! ! A27 A(1,6,10) 103.0443 98.0317 112.9151 estimate D2E/DX2 ! ! A28 A(5,6,9) 124.0948 121.6516 112.9112 estimate D2E/DX2 ! ! A29 A(5,6,10) 123.9782 121.8701 113.0432 estimate D2E/DX2 ! ! A30 A(9,6,10) 105.7437 116.4778 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -110.2686 -98.5416 -118.5281 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 73.1996 80.6381 60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -5.7616 0.714 1.7805 estimate D2E/DX2 ! ! D4 D(7,1,2,16) 177.7066 179.8938 -179.016 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 154.4694 -179.564 122.9796 estimate D2E/DX2 ! ! D6 D(8,1,2,16) -22.0624 -0.3843 -57.8168 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.395 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,9) 124.4329 115.0587 -119.5895 estimate D2E/DX2 ! ! D9 D(2,1,6,10) -123.0502 -122.0966 120.4014 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.1205 -115.0587 -120.4014 estimate D2E/DX2 ! ! D11 D(7,1,6,9) 5.9174 0.0 120.009 estimate D2E/DX2 ! ! D12 D(7,1,6,10) 118.4343 122.8446 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 120.6549 122.0966 119.5895 estimate D2E/DX2 ! ! D14 D(8,1,6,9) -115.3072 -122.8446 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,10) -2.7903 0.0 -120.009 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 110.7303 118.5281 98.5416 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -140.7479 -122.9796 -0.714 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 11.0292 -1.7805 179.564 estimate D2E/DX2 ! ! D19 D(16,2,3,4) -72.7793 -60.6754 -80.6381 estimate D2E/DX2 ! ! D20 D(16,2,3,13) 35.7425 57.8168 -179.8938 estimate D2E/DX2 ! ! D21 D(16,2,3,14) -172.4805 179.016 0.3843 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 1.5046 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,11) -116.0969 -120.4014 -115.0587 estimate D2E/DX2 ! ! D24 D(2,3,4,12) 118.8858 119.5895 122.0966 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -122.1272 -119.5895 115.0587 estimate D2E/DX2 ! ! D26 D(13,3,4,11) 120.2714 120.009 0.0 estimate D2E/DX2 ! ! D27 D(13,3,4,12) -4.7459 0.0 -122.8446 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 124.9454 120.4014 -122.0966 estimate D2E/DX2 ! ! D29 D(14,3,4,11) 7.3439 0.0 122.8446 estimate D2E/DX2 ! ! D30 D(14,3,4,12) -117.6733 -120.009 0.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -105.4755 -118.5281 -98.5416 estimate D2E/DX2 ! ! D32 D(3,4,5,15) 68.8611 60.6754 80.6381 estimate D2E/DX2 ! ! D33 D(11,4,5,6) 9.2517 1.7805 0.714 estimate D2E/DX2 ! ! D34 D(11,4,5,15) -176.4117 -179.016 179.8938 estimate D2E/DX2 ! ! D35 D(12,4,5,6) 148.6472 122.9796 -179.564 estimate D2E/DX2 ! ! D36 D(12,4,5,15) -37.0163 -57.8168 -0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 105.6875 98.5416 118.5281 estimate D2E/DX2 ! ! D38 D(4,5,6,9) -4.5524 -0.714 -122.9796 estimate D2E/DX2 ! ! D39 D(4,5,6,10) -152.9096 179.564 -1.7805 estimate D2E/DX2 ! ! D40 D(15,5,6,1) -68.5399 -80.6381 -60.6754 estimate D2E/DX2 ! ! D41 D(15,5,6,9) -178.7799 -179.8938 57.8168 estimate D2E/DX2 ! ! D42 D(15,5,6,10) 32.863 0.3843 179.016 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 1.237373 -2.549423 -0.217711 2 6 0 1.205677 -1.210059 0.258402 3 6 0 0.961539 -0.058425 -0.540237 4 6 0 -1.112916 -0.057290 0.760346 5 6 0 -0.482355 -1.182517 1.347677 6 6 0 -0.827276 -2.534928 1.122736 7 1 0 0.974844 -2.777261 -1.254213 8 1 0 1.807683 -3.326152 0.298727 9 1 0 -1.677694 -2.858059 0.514901 10 1 0 -0.657780 -3.336529 1.845273 11 1 0 -2.034330 -0.209115 0.191916 12 1 0 -1.159139 0.875359 1.328938 13 1 0 1.480588 0.897688 -0.423957 14 1 0 0.603037 -0.087436 -1.571734 15 1 0 0.400045 -0.971866 1.955271 16 1 0 1.442240 -1.060095 1.313732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421825 0.000000 3 C 2.526891 1.422564 0.000000 4 C 3.562468 2.637555 2.448445 0.000000 5 C 2.697469 2.009161 2.629188 1.417286 0.000000 6 C 2.461663 2.575898 3.478276 2.520239 1.413714 7 H 1.093237 2.190299 2.811051 3.976862 3.381785 8 H 1.093283 2.200429 3.478197 4.407771 3.307528 9 H 3.021521 3.330994 3.989588 2.867668 2.220314 10 H 2.909818 3.242299 4.365640 3.483908 2.217688 11 H 4.043375 3.391748 3.087716 1.093237 2.166085 12 H 4.456964 3.329770 2.977087 1.093283 2.166389 13 H 3.461830 2.232440 1.094114 3.006796 3.364385 14 H 2.880476 2.229990 1.092406 2.895514 3.301551 15 H 2.812766 1.893447 2.716102 2.133857 1.091866 16 H 2.146016 1.091866 2.161393 2.800121 1.928783 6 7 8 9 10 6 C 0.000000 7 H 2.992699 0.000000 8 H 2.871940 1.845677 0.000000 9 H 1.094114 3.189397 3.523307 0.000000 10 H 1.092406 3.547541 2.910398 1.743286 0.000000 11 H 2.780793 4.212101 4.948575 2.692288 3.795944 12 H 3.432595 4.956631 5.245575 3.856160 4.272933 13 H 4.416034 3.801362 4.297684 4.996182 5.258385 14 H 3.911034 2.733902 3.929259 4.151160 4.880799 15 H 2.154668 3.727014 3.204410 3.154265 2.592821 16 H 2.713359 3.124333 2.509740 3.688467 3.142414 11 12 13 14 15 11 H 0.000000 12 H 1.798573 0.000000 13 H 3.736170 3.168801 0.000000 14 H 3.175055 3.527908 1.748702 0.000000 15 H 3.101192 2.497116 3.213026 3.641866 0.000000 16 H 3.750890 3.242435 2.618005 3.158519 1.226999 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 -1.528370 -0.937698 0.197834 2 6 0 -0.963709 0.215202 -0.413364 3 6 0 -0.890200 1.507195 0.177432 4 6 0 1.493585 0.948817 0.203249 5 6 0 0.997300 -0.221930 -0.422652 6 6 0 0.869815 -1.492926 0.183074 7 1 0 -1.869306 -0.905825 1.236061 8 1 0 -1.929844 -1.761724 -0.398043 9 1 0 1.212305 -1.726970 1.195502 10 1 0 0.900997 -2.436802 -0.365994 11 1 0 1.953992 0.861136 1.190925 12 1 0 2.023704 1.685806 -0.405923 13 1 0 -1.052421 2.445283 -0.361791 14 1 0 -1.102907 1.718444 1.227899 15 1 0 0.602297 -0.092334 -1.432280 16 1 0 -0.609348 0.101026 -1.439797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2616430 3.7763266 2.3057160 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0713009629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724220. 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. SCF Done: E(RHF) = -231.410060240 A.U. after 16 cycles NFock= 16 Conv=0.97D-08 -V/T= 2.0027 ********************************************************************** 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 -- -11.18558 -11.18109 -11.17963 -11.17612 -11.17466 Alpha occ. eigenvalues -- -11.17140 -1.10655 -1.01415 -0.92325 -0.87920 Alpha occ. eigenvalues -- -0.82416 -0.71612 -0.66478 -0.61153 -0.59855 Alpha occ. eigenvalues -- -0.57074 -0.53947 -0.53305 -0.50787 -0.48154 Alpha occ. eigenvalues -- -0.44204 -0.26414 -0.25272 Alpha virt. eigenvalues -- 0.09320 0.11002 0.23772 0.29502 0.30072 Alpha virt. eigenvalues -- 0.31501 0.34667 0.34818 0.35637 0.35674 Alpha virt. eigenvalues -- 0.36820 0.38920 0.48751 0.50440 0.54337 Alpha virt. eigenvalues -- 0.58233 0.62477 0.82653 0.87051 0.94510 Alpha virt. eigenvalues -- 0.97486 0.98270 1.02230 1.03436 1.03491 Alpha virt. eigenvalues -- 1.05168 1.06083 1.11535 1.15393 1.21780 Alpha virt. eigenvalues -- 1.23021 1.24966 1.26013 1.30011 1.31647 Alpha virt. eigenvalues -- 1.33928 1.34646 1.35687 1.36103 1.37274 Alpha virt. eigenvalues -- 1.43094 1.44959 1.59111 1.60898 1.68323 Alpha virt. eigenvalues -- 1.76421 1.76891 2.04293 2.10858 2.30577 Alpha virt. eigenvalues -- 2.93200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.252270 0.484846 -0.070073 -0.002531 -0.053729 0.007676 2 C 0.484846 5.808848 0.462844 -0.048913 -0.488705 -0.058128 3 C -0.070073 0.462844 5.247820 0.057837 -0.056802 -0.004168 4 C -0.002531 -0.048913 0.057837 5.258706 0.446133 -0.072947 5 C -0.053729 -0.488705 -0.056802 0.446133 5.806292 0.495630 6 C 0.007676 -0.058128 -0.004168 -0.072947 0.495630 5.281789 7 H 0.391396 -0.049875 0.000988 0.000096 0.001027 -0.000578 8 H 0.387766 -0.046394 0.001739 -0.000030 0.000877 0.000057 9 H -0.000425 0.000984 0.000095 -0.000397 -0.043140 0.388977 10 H -0.000972 0.000498 -0.000018 0.001845 -0.042547 0.385432 11 H 0.000092 0.001204 -0.000380 0.391129 -0.053010 0.000027 12 H -0.000018 0.000493 -0.001555 0.388807 -0.049696 0.002096 13 H 0.001553 -0.040885 0.384774 -0.000703 0.000375 -0.000018 14 H 0.000147 -0.043997 0.387524 -0.002151 0.001051 0.000207 15 H 0.002692 -0.046840 0.001353 -0.049399 0.423207 -0.047371 16 H -0.045567 0.415543 -0.043596 0.002719 -0.047237 0.002327 7 8 9 10 11 12 1 C 0.391396 0.387766 -0.000425 -0.000972 0.000092 -0.000018 2 C -0.049875 -0.046394 0.000984 0.000498 0.001204 0.000493 3 C 0.000988 0.001739 0.000095 -0.000018 -0.000380 -0.001555 4 C 0.000096 -0.000030 -0.000397 0.001845 0.391129 0.388807 5 C 0.001027 0.000877 -0.043140 -0.042547 -0.053010 -0.049696 6 C -0.000578 0.000057 0.388977 0.385432 0.000027 0.002096 7 H 0.463957 -0.023242 -0.000174 0.000026 -0.000014 0.000001 8 H -0.023242 0.461250 0.000002 -0.000113 0.000001 0.000000 9 H -0.000174 0.000002 0.482626 -0.036233 0.001433 0.000009 10 H 0.000026 -0.000113 -0.036233 0.483359 0.000003 -0.000049 11 H -0.000014 0.000001 0.001433 0.000003 0.484417 -0.030171 12 H 0.000001 0.000000 0.000009 -0.000049 -0.030171 0.482611 13 H -0.000006 -0.000042 0.000001 0.000000 0.000014 -0.000120 14 H 0.001144 0.000021 -0.000016 0.000001 -0.000204 0.000032 15 H -0.000090 0.000068 0.001896 -0.001590 0.002390 -0.002192 16 H 0.001899 -0.000684 -0.000105 0.000192 -0.000105 0.000125 13 14 15 16 1 C 0.001553 0.000147 0.002692 -0.045567 2 C -0.040885 -0.043997 -0.046840 0.415543 3 C 0.384774 0.387524 0.001353 -0.043596 4 C -0.000703 -0.002151 -0.049399 0.002719 5 C 0.000375 0.001051 0.423207 -0.047237 6 C -0.000018 0.000207 -0.047371 0.002327 7 H -0.000006 0.001144 -0.000090 0.001899 8 H -0.000042 0.000021 0.000068 -0.000684 9 H 0.000001 -0.000016 0.001896 -0.000105 10 H 0.000000 0.000001 -0.001590 0.000192 11 H 0.000014 -0.000204 0.002390 -0.000105 12 H -0.000120 0.000032 -0.002192 0.000125 13 H 0.476201 -0.034894 0.000131 -0.001541 14 H -0.034894 0.477930 -0.000104 0.001815 15 H 0.000131 -0.000104 0.514187 -0.028450 16 H -0.001541 0.001815 -0.028450 0.493075 Mulliken charges: 1 1 C -0.355124 2 C -0.351523 3 C -0.368380 4 C -0.370202 5 C -0.339725 6 C -0.381008 7 H 0.213444 8 H 0.218725 9 H 0.204467 10 H 0.210166 11 H 0.203174 12 H 0.209628 13 H 0.215161 14 H 0.211494 15 H 0.230112 16 H 0.249591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077045 2 C -0.101932 3 C 0.058275 4 C 0.042599 5 C -0.109613 6 C 0.033625 Electronic spatial extent (au): = 607.7597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1851 Y= -0.1670 Z= -0.2598 Tot= 0.3600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6239 YY= -36.9613 ZZ= -37.0650 XY= 1.4476 XZ= 0.0780 YZ= -0.1470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7405 YY= 1.9221 ZZ= 1.8184 XY= 1.4476 XZ= 0.0780 YZ= -0.1470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4731 YYY= -1.2873 ZZZ= 0.4711 XYY= -1.7871 XXY= 0.4845 XXZ= 5.4384 XZZ= -0.3466 YZZ= -0.1234 YYZ= -1.2235 XYZ= -2.2022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.7715 YYYY= -330.5387 ZZZZ= -91.4590 XXXY= 21.8349 XXXZ= 0.8810 YYYX= -7.8736 YYYZ= 0.1372 ZZZX= -0.2756 ZZZY= -0.2951 XXYY= -112.7444 XXZZ= -78.1899 YYZZ= -72.5781 XXYZ= -1.1754 YYXZ= 0.5968 ZZXY= 0.6519 N-N= 2.260713009629D+02 E-N=-9.897551853243D+02 KE= 2.307891580451D+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 0.002212372 0.050777811 0.004967025 2 6 0.136844593 -0.021473575 -0.112579379 3 6 -0.001943420 -0.017515347 0.001028414 4 6 -0.002684686 -0.029060110 0.023188646 5 6 -0.136551678 -0.017450614 0.061770792 6 6 -0.020338515 0.027967570 0.019337965 7 1 0.000748133 0.006267745 0.013864407 8 1 -0.016822481 0.011178053 0.002617806 9 1 0.010804451 0.019411841 -0.003589173 10 1 0.022625501 0.014386447 -0.006845609 11 1 0.016658736 -0.002529894 -0.003377057 12 1 0.018108200 -0.006522617 -0.012548828 13 1 -0.013732164 -0.010776074 0.023699023 14 1 0.002407205 -0.018197942 0.012221125 15 1 -0.070886151 -0.003957218 0.028858049 16 1 0.052549902 -0.002506074 -0.052613206 ------------------------------------------------------------------- Cartesian Forces: Max 0.136844593 RMS 0.039794035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103749245 RMS 0.035653225 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 --- 0.00736 0.01752 0.01821 0.01894 0.03173 Eigenvalues --- 0.03254 0.03770 0.03864 0.04856 0.04891 Eigenvalues --- 0.05069 0.05267 0.05501 0.05849 0.06997 Eigenvalues --- 0.07606 0.07637 0.07736 0.08057 0.08768 Eigenvalues --- 0.08947 0.10059 0.10190 0.12545 0.15925 Eigenvalues --- 0.15969 0.17518 0.21941 0.34341 0.34341 Eigenvalues --- 0.34435 0.34436 0.34441 0.34441 0.34535 Eigenvalues --- 0.34536 0.34598 0.34598 0.38051 0.40407 Eigenvalues --- 0.42105 0.427641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 D26 D14 D30 1 0.22899 0.22408 0.22187 0.22174 0.22068 D12 D15 D27 D23 D28 1 0.21907 0.21672 0.21356 0.20320 0.19931 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05449 -0.05449 0.02160 0.05267 2 R2 -0.54679 0.54679 -0.00550 0.01752 3 R3 0.00286 -0.00286 -0.02061 0.01821 4 R4 0.00389 -0.00389 -0.02480 0.01894 5 R5 -0.05154 0.05154 -0.06485 0.03173 6 R6 0.00000 0.00000 -0.01480 0.03254 7 R7 0.54672 -0.54672 0.00953 0.03770 8 R8 -0.00339 0.00339 0.06822 0.03864 9 R9 -0.00336 0.00336 -0.00548 0.04856 10 R10 -0.05105 0.05105 -0.00403 0.04891 11 R11 -0.00286 0.00286 0.00848 0.05069 12 R12 -0.00389 0.00389 0.00015 0.00736 13 R13 0.04819 -0.04819 0.00050 0.05501 14 R14 0.00000 0.00000 0.00148 0.05849 15 R15 0.00339 -0.00339 -0.00477 0.06997 16 R16 0.00336 -0.00336 -0.00533 0.07606 17 A1 0.07354 -0.07354 -0.00561 0.07637 18 A2 -0.00548 0.00548 0.00982 0.07736 19 A3 -0.01077 0.01077 -0.00213 0.08057 20 A4 -0.01041 0.01041 -0.00225 0.08768 21 A5 0.03102 -0.03102 -0.00762 0.08947 22 A6 -0.01514 0.01514 -0.03821 0.10059 23 A7 0.00534 -0.00534 -0.06969 0.10190 24 A8 -0.01498 0.01498 -0.01544 0.12545 25 A9 0.00894 -0.00894 0.00059 0.15925 26 A10 -0.09089 0.09089 -0.00149 0.15969 27 A11 0.08263 -0.08263 -0.00135 0.17518 28 A12 0.06520 -0.06520 0.06138 0.21941 29 A13 0.03452 -0.03452 -0.00047 0.34341 30 A14 -0.09511 0.09511 -0.00903 0.34341 31 A15 -0.07069 0.07069 0.00101 0.34435 32 A16 -0.11744 0.11744 -0.01002 0.34436 33 A17 0.01233 -0.01233 0.00082 0.34441 34 A18 -0.01142 0.01142 -0.00939 0.34441 35 A19 0.03339 -0.03339 0.00013 0.34535 36 A20 0.02404 -0.02404 -0.00828 0.34536 37 A21 0.01891 -0.01891 -0.01991 0.34598 38 A22 0.01200 -0.01200 -0.02100 0.34598 39 A23 -0.00241 0.00241 -0.01232 0.38051 40 A24 -0.01167 0.01167 -0.00924 0.40407 41 A25 0.14349 -0.14349 -0.01915 0.42105 42 A26 0.01034 -0.01034 -0.07164 0.42764 43 A27 0.04835 -0.04835 0.000001000.00000 44 A28 0.02425 -0.02425 0.000001000.00000 45 A29 0.01549 -0.01549 0.000001000.00000 46 A30 -0.13548 0.13548 0.000001000.00000 47 D1 -0.05747 0.05747 0.000001000.00000 48 D2 -0.04376 0.04376 0.000001000.00000 49 D3 -0.02838 0.02838 0.000001000.00000 50 D4 -0.01467 0.01467 0.000001000.00000 51 D5 -0.13971 0.13971 0.000001000.00000 52 D6 -0.12600 0.12600 0.000001000.00000 53 D7 0.00147 -0.00147 0.000001000.00000 54 D8 0.08190 -0.08190 0.000001000.00000 55 D9 -0.04440 0.04440 0.000001000.00000 56 D10 -0.01281 0.01281 0.000001000.00000 57 D11 0.06762 -0.06762 0.000001000.00000 58 D12 -0.05868 0.05868 0.000001000.00000 59 D13 -0.00685 0.00685 0.000001000.00000 60 D14 0.07358 -0.07358 0.000001000.00000 61 D15 -0.05272 0.05272 0.000001000.00000 62 D16 -0.02644 0.02644 0.000001000.00000 63 D17 -0.04007 0.04007 0.000001000.00000 64 D18 0.15220 -0.15220 0.000001000.00000 65 D19 -0.04106 0.04106 0.000001000.00000 66 D20 -0.05470 0.05470 0.000001000.00000 67 D21 0.13758 -0.13758 0.000001000.00000 68 D22 0.00641 -0.00641 0.000001000.00000 69 D23 0.02303 -0.02303 0.000001000.00000 70 D24 -0.00200 0.00200 0.000001000.00000 71 D25 -0.05300 0.05300 0.000001000.00000 72 D26 -0.03638 0.03638 0.000001000.00000 73 D27 -0.06141 0.06141 0.000001000.00000 74 D28 0.06079 -0.06079 0.000001000.00000 75 D29 0.07741 -0.07741 0.000001000.00000 76 D30 0.05238 -0.05238 0.000001000.00000 77 D31 0.07980 -0.07980 0.000001000.00000 78 D32 0.05369 -0.05369 0.000001000.00000 79 D33 0.03428 -0.03428 0.000001000.00000 80 D34 0.00817 -0.00817 0.000001000.00000 81 D35 0.15465 -0.15465 0.000001000.00000 82 D36 0.12854 -0.12854 0.000001000.00000 83 D37 0.04458 -0.04458 0.000001000.00000 84 D38 -0.06865 0.06865 0.000001000.00000 85 D39 0.19859 -0.19859 0.000001000.00000 86 D40 0.07068 -0.07068 0.000001000.00000 87 D41 -0.04255 0.04255 0.000001000.00000 88 D42 0.22469 -0.22469 0.000001000.00000 RFO step: Lambda0=6.039721165D-02 Lambda=-1.21456448D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.122 Iteration 1 RMS(Cart)= 0.03696066 RMS(Int)= 0.00282372 Iteration 2 RMS(Cart)= 0.00397730 RMS(Int)= 0.00037752 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00037751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68686 -0.09231 0.00000 0.00826 0.00795 2.69481 R2 4.65187 0.10375 0.00000 -0.15204 -0.15202 4.49985 R3 2.06592 -0.01463 0.00000 -0.00093 -0.00093 2.06498 R4 2.06601 -0.01548 0.00000 -0.00069 -0.00069 2.06532 R5 2.68826 -0.06812 0.00000 -0.02553 -0.02576 2.66250 R6 2.06333 -0.03981 0.00000 -0.00521 -0.00521 2.05812 R7 4.62689 0.09049 0.00000 0.22622 0.22620 4.85309 R8 2.06758 -0.01341 0.00000 -0.00293 -0.00293 2.06464 R9 2.06435 -0.01185 0.00000 -0.00271 -0.00271 2.06164 R10 2.67828 -0.06347 0.00000 -0.02456 -0.02433 2.65396 R11 2.06592 -0.01193 0.00000 -0.00255 -0.00255 2.06337 R12 2.06601 -0.01286 0.00000 -0.00303 -0.00303 2.06298 R13 2.67153 -0.07626 0.00000 0.00833 0.00864 2.68017 R14 2.06333 -0.04199 0.00000 -0.00549 -0.00549 2.05783 R15 2.06758 -0.01214 0.00000 -0.00043 -0.00043 2.06715 R16 2.06435 -0.01157 0.00000 -0.00036 -0.00036 2.06399 A1 1.36271 0.04305 0.00000 0.03800 0.03777 1.40048 A2 2.10418 -0.00930 0.00000 -0.00368 -0.00369 2.10049 A3 2.12081 -0.00238 0.00000 -0.00476 -0.00537 2.11544 A4 1.89240 -0.05040 0.00000 -0.01627 -0.01637 1.87603 A5 1.75634 0.01222 0.00000 0.01417 0.01458 1.77092 A6 2.00983 0.00932 0.00000 -0.00368 -0.00382 2.00601 A7 2.18760 0.06162 0.00000 0.01152 0.01132 2.19892 A8 2.03555 -0.03206 0.00000 -0.01023 -0.01014 2.02541 A9 2.05852 -0.02824 0.00000 -0.00110 -0.00100 2.05753 A10 1.41777 0.04801 0.00000 -0.01866 -0.01896 1.39881 A11 2.17288 -0.01159 0.00000 0.02599 0.02573 2.19861 A12 2.17114 -0.01442 0.00000 0.01920 0.01798 2.18913 A13 1.92312 0.00573 0.00000 0.01377 0.01404 1.93716 A14 1.79623 -0.05290 0.00000 -0.04642 -0.04566 1.75058 A15 1.85381 0.02142 0.00000 -0.02000 -0.02063 1.83318 A16 1.41295 0.04207 0.00000 -0.02845 -0.02835 1.38460 A17 2.02399 -0.05322 0.00000 -0.00951 -0.00922 2.01477 A18 1.88859 0.01275 0.00000 -0.00130 -0.00150 1.88709 A19 2.07167 -0.00936 0.00000 0.00916 0.00872 2.08039 A20 2.07210 -0.00808 0.00000 0.00681 0.00654 2.07864 A21 1.93184 0.01520 0.00000 0.00966 0.00951 1.94135 A22 2.19570 0.04972 0.00000 0.01112 0.01128 2.20698 A23 2.02305 -0.02668 0.00000 -0.00482 -0.00497 2.01807 A24 2.06040 -0.02469 0.00000 -0.00759 -0.00769 2.05272 A25 1.45820 0.03963 0.00000 0.06180 0.06172 1.51992 A26 1.92587 -0.05414 0.00000 -0.01039 -0.01114 1.91473 A27 1.79846 0.01138 0.00000 0.01995 0.01955 1.81801 A28 2.16586 -0.01101 0.00000 0.00503 0.00441 2.17028 A29 2.16383 -0.00963 0.00000 0.00303 0.00105 2.16488 A30 1.84558 0.01855 0.00000 -0.04284 -0.04297 1.80261 D1 -1.92455 0.06785 0.00000 0.00245 0.00271 -1.92185 D2 1.27757 0.04290 0.00000 -0.00117 -0.00100 1.27657 D3 -0.10056 0.03374 0.00000 0.00487 0.00494 -0.09562 D4 3.10157 0.00878 0.00000 0.00126 0.00123 3.10280 D5 2.69600 0.02734 0.00000 -0.03771 -0.03749 2.65851 D6 -0.38506 0.00239 0.00000 -0.04133 -0.04119 -0.42626 D7 0.00689 0.00081 0.00000 0.00125 0.00132 0.00821 D8 2.17176 -0.00247 0.00000 0.02840 0.02825 2.20001 D9 -2.14763 0.00245 0.00000 -0.01475 -0.01562 -2.16325 D10 -2.06159 -0.00375 0.00000 -0.00588 -0.00546 -2.06705 D11 0.10328 -0.00702 0.00000 0.02127 0.02147 0.12475 D12 2.06707 -0.00211 0.00000 -0.02188 -0.02240 2.04467 D13 2.10582 0.00076 0.00000 -0.00197 -0.00144 2.10439 D14 -2.01249 -0.00251 0.00000 0.02518 0.02549 -1.98700 D15 -0.04870 0.00240 0.00000 -0.01797 -0.01838 -0.06708 D16 1.93261 -0.06839 0.00000 -0.03240 -0.03255 1.90006 D17 -2.45651 -0.02990 0.00000 -0.02647 -0.02672 -2.48323 D18 0.19250 -0.03690 0.00000 0.03712 0.03744 0.22994 D19 -1.27024 -0.04321 0.00000 -0.02902 -0.02906 -1.29930 D20 0.62382 -0.00471 0.00000 -0.02309 -0.02323 0.60060 D21 -3.01035 -0.01172 0.00000 0.04050 0.04094 -2.96942 D22 0.02626 0.00444 0.00000 0.00328 0.00303 0.02929 D23 -2.02627 -0.00074 0.00000 0.00705 0.00666 -2.01961 D24 2.07495 0.00794 0.00000 0.00226 0.00203 2.07698 D25 -2.13152 0.00019 0.00000 -0.01895 -0.01880 -2.15033 D26 2.09913 -0.00499 0.00000 -0.01518 -0.01517 2.08396 D27 -0.08283 0.00369 0.00000 -0.01996 -0.01981 -0.10264 D28 2.18071 -0.00028 0.00000 0.02131 0.02154 2.20225 D29 0.12818 -0.00547 0.00000 0.02508 0.02517 0.15334 D30 -2.05379 0.00322 0.00000 0.02030 0.02054 -2.03325 D31 -1.84090 0.06628 0.00000 0.04970 0.04928 -1.79161 D32 1.20185 0.04431 0.00000 0.03340 0.03308 1.23493 D33 0.16147 0.02702 0.00000 0.02447 0.02425 0.18572 D34 -3.07897 0.00505 0.00000 0.00817 0.00805 -3.07092 D35 2.59438 0.02960 0.00000 0.06617 0.06607 2.66045 D36 -0.64606 0.00763 0.00000 0.04987 0.04987 -0.59619 D37 1.84460 -0.07008 0.00000 -0.00769 -0.00770 1.83690 D38 -0.07946 -0.02985 0.00000 -0.03773 -0.03791 -0.11737 D39 -2.66878 -0.03020 0.00000 0.05751 0.05763 -2.61114 D40 -1.19625 -0.04770 0.00000 0.00875 0.00862 -1.18763 D41 -3.12030 -0.00747 0.00000 -0.02128 -0.02159 3.14129 D42 0.57357 -0.00783 0.00000 0.07396 0.07395 0.64752 Item Value Threshold Converged? Maximum Force 0.103749 0.000450 NO RMS Force 0.035653 0.000300 NO Maximum Displacement 0.115276 0.001800 NO RMS Displacement 0.039728 0.001200 NO Predicted change in Energy=-1.887023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210169 -2.559707 -0.201610 2 6 0 1.229712 -1.205101 0.243615 3 6 0 1.019150 -0.066603 -0.559239 4 6 0 -1.160816 -0.056349 0.798337 5 6 0 -0.509843 -1.166706 1.360222 6 6 0 -0.788488 -2.531340 1.092513 7 1 0 0.931579 -2.798630 -1.230877 8 1 0 1.789418 -3.332383 0.310164 9 1 0 -1.626995 -2.882181 0.483901 10 1 0 -0.649520 -3.337164 1.816581 11 1 0 -2.074114 -0.210661 0.220158 12 1 0 -1.204019 0.876178 1.364280 13 1 0 1.541589 0.888597 -0.467919 14 1 0 0.617311 -0.073527 -1.573486 15 1 0 0.355471 -0.940720 1.981507 16 1 0 1.480932 -1.049812 1.291917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426031 0.000000 3 C 2.525857 1.408932 0.000000 4 C 3.590023 2.709608 2.568145 0.000000 5 C 2.708913 2.067447 2.689308 1.404413 0.000000 6 C 2.381216 2.559819 3.474301 2.520069 1.418287 7 H 1.092743 2.191425 2.814735 4.001990 3.384474 8 H 1.092919 2.200688 3.466193 4.435605 3.328570 9 H 2.936566 3.321312 4.002212 2.881235 2.226841 10 H 2.852364 3.248296 4.373277 3.473038 2.222310 11 H 4.059855 3.450323 3.193195 1.091886 2.158868 12 H 4.481698 3.392736 3.087270 1.091680 2.157608 13 H 3.474415 2.233186 1.092562 3.130387 3.431435 14 H 2.900795 2.226511 1.090971 2.964385 3.327486 15 H 2.849145 1.963279 2.767660 2.116868 1.088959 16 H 2.140961 1.089110 2.146327 2.865209 1.995373 6 7 8 9 10 6 C 0.000000 7 H 2.903139 0.000000 8 H 2.810577 1.842712 0.000000 9 H 1.093888 3.081192 3.450326 0.000000 10 H 1.092218 3.475182 2.866659 1.714207 0.000000 11 H 2.792738 4.223419 4.967910 2.721487 3.788543 12 H 3.443501 4.979942 5.271035 3.883199 4.273675 13 H 4.422689 3.814428 4.299245 5.016439 5.279864 14 H 3.889045 2.764476 3.942349 4.142257 4.873268 15 H 2.151517 3.755414 3.251099 3.153136 2.603873 16 H 2.717527 3.118435 2.503823 3.697252 3.169555 11 12 13 14 15 11 H 0.000000 12 H 1.802026 0.000000 13 H 3.841241 3.300828 0.000000 14 H 3.237242 3.584641 1.732701 0.000000 15 H 3.088401 2.472670 3.279172 3.668591 0.000000 16 H 3.806730 3.305092 2.618803 3.147937 1.324424 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 -1.505487 -0.946378 0.193508 2 6 0 -0.987044 0.236384 -0.411350 3 6 0 -0.937575 1.514763 0.178896 4 6 0 1.560770 0.920746 0.206928 5 6 0 1.029951 -0.217448 -0.421657 6 6 0 0.813742 -1.485844 0.174970 7 1 0 -1.831839 -0.935721 1.236326 8 1 0 -1.921701 -1.755962 -0.411315 9 1 0 1.137575 -1.756456 1.184174 10 1 0 0.863545 -2.432843 -0.366926 11 1 0 2.008262 0.821955 1.197991 12 1 0 2.092402 1.660252 -0.394955 13 1 0 -1.108246 2.464894 -0.332780 14 1 0 -1.098840 1.729807 1.236236 15 1 0 0.660633 -0.066762 -1.434934 16 1 0 -0.647929 0.137494 -1.441584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2707414 3.6900655 2.2747350 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2159895186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003722 0.000298 0.003292 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724220. 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. SCF Done: E(RHF) = -231.435532199 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029101021 0.025263115 0.013235662 2 6 0.117001201 0.018278933 -0.102523399 3 6 0.019743074 -0.031316961 -0.002939615 4 6 -0.014926205 -0.046311300 0.043664372 5 6 -0.118365951 0.021509438 0.044479834 6 6 -0.004148941 -0.004484525 -0.003785677 7 1 0.002177943 0.006669602 0.013261134 8 1 -0.012969372 0.012824657 0.001064816 9 1 0.009020321 0.022434843 -0.005140613 10 1 0.021918690 0.016969519 -0.001316223 11 1 0.015657546 -0.001926869 -0.003952832 12 1 0.019904229 -0.004014797 -0.014810872 13 1 -0.015266727 -0.007972164 0.028645405 14 1 0.002426335 -0.020692396 0.009874021 15 1 -0.055881498 -0.004852812 0.022403264 16 1 0.042810377 -0.002378283 -0.042159279 ------------------------------------------------------------------- Cartesian Forces: Max 0.118365951 RMS 0.035384879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089283550 RMS 0.029497408 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 --- -0.12115 0.00700 0.01736 0.01765 0.01981 Eigenvalues --- 0.02830 0.03410 0.03744 0.04724 0.04902 Eigenvalues --- 0.05026 0.05559 0.05785 0.05952 0.06490 Eigenvalues --- 0.07417 0.07454 0.07745 0.08078 0.08653 Eigenvalues --- 0.08871 0.10170 0.11479 0.12555 0.15901 Eigenvalues --- 0.15970 0.17592 0.22079 0.34341 0.34343 Eigenvalues --- 0.34425 0.34435 0.34440 0.34441 0.34535 Eigenvalues --- 0.34537 0.34596 0.34598 0.38095 0.38655 Eigenvalues --- 0.40737 0.428411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 D18 1 0.54222 -0.52623 0.22948 0.20335 0.16369 D35 D21 A30 A25 D5 1 0.15544 0.15355 -0.14975 0.14703 -0.13279 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05008 0.05008 0.01390 -0.12115 2 R2 -0.52623 -0.52623 0.00116 0.00700 3 R3 0.00238 0.00238 -0.00513 0.01736 4 R4 0.00336 0.00336 -0.00232 0.01765 5 R5 -0.05317 -0.05317 0.00714 0.01981 6 R6 -0.00113 -0.00113 -0.01112 0.02830 7 R7 0.54222 0.54222 -0.00983 0.03410 8 R8 -0.00369 -0.00369 0.00306 0.03744 9 R9 -0.00362 -0.00362 0.00333 0.04724 10 R10 -0.05033 -0.05033 -0.00094 0.04902 11 R11 -0.00313 -0.00313 -0.00950 0.05026 12 R12 -0.00417 -0.00417 -0.02778 0.05559 13 R13 0.04605 0.04605 0.04141 0.05785 14 R14 -0.00119 -0.00119 0.01525 0.05952 15 R15 0.00296 0.00296 -0.00877 0.06490 16 R16 0.00295 0.00295 -0.00287 0.07417 17 A1 0.06984 0.06984 -0.01608 0.07454 18 A2 -0.00581 -0.00581 0.00032 0.07745 19 A3 -0.01299 -0.01299 0.00263 0.08078 20 A4 -0.01087 -0.01087 -0.00011 0.08653 21 A5 0.03503 0.03503 -0.00101 0.08871 22 A6 -0.01630 -0.01630 -0.00853 0.10170 23 A7 0.00693 0.00693 -0.07434 0.11479 24 A8 -0.01530 -0.01530 -0.03560 0.12555 25 A9 0.00793 0.00793 0.00063 0.15901 26 A10 -0.08494 -0.08494 -0.00117 0.15970 27 A11 0.08536 0.08536 -0.00007 0.17592 28 A12 0.06141 0.06141 0.05368 0.22079 29 A13 0.04554 0.04554 -0.00079 0.34341 30 A14 -0.10320 -0.10320 -0.00712 0.34343 31 A15 -0.08333 -0.08333 -0.00809 0.34425 32 A16 -0.11355 -0.11355 -0.00057 0.34435 33 A17 0.00844 0.00844 -0.00166 0.34440 34 A18 -0.01011 -0.01011 -0.00207 0.34441 35 A19 0.03113 0.03113 -0.00031 0.34535 36 A20 0.02149 0.02149 -0.00279 0.34537 37 A21 0.01855 0.01855 -0.02504 0.34596 38 A22 0.01572 0.01572 -0.01005 0.34598 39 A23 -0.00423 -0.00423 -0.01367 0.38095 40 A24 -0.01387 -0.01387 0.01384 0.38655 41 A25 0.14703 0.14703 -0.01237 0.40737 42 A26 0.00888 0.00888 -0.06684 0.42841 43 A27 0.05054 0.05054 0.000001000.00000 44 A28 0.02279 0.02279 0.000001000.00000 45 A29 0.01087 0.01087 0.000001000.00000 46 A30 -0.14975 -0.14975 0.000001000.00000 47 D1 -0.04942 -0.04942 0.000001000.00000 48 D2 -0.04011 -0.04011 0.000001000.00000 49 D3 -0.02275 -0.02275 0.000001000.00000 50 D4 -0.01344 -0.01344 0.000001000.00000 51 D5 -0.13279 -0.13279 0.000001000.00000 52 D6 -0.12348 -0.12348 0.000001000.00000 53 D7 0.00163 0.00163 0.000001000.00000 54 D8 0.08734 0.08734 0.000001000.00000 55 D9 -0.05512 -0.05512 0.000001000.00000 56 D10 -0.01103 -0.01103 0.000001000.00000 57 D11 0.07468 0.07468 0.000001000.00000 58 D12 -0.06778 -0.06778 0.000001000.00000 59 D13 -0.00510 -0.00510 0.000001000.00000 60 D14 0.08062 0.08062 0.000001000.00000 61 D15 -0.06185 -0.06185 0.000001000.00000 62 D16 -0.02904 -0.02904 0.000001000.00000 63 D17 -0.02730 -0.02730 0.000001000.00000 64 D18 0.16369 0.16369 0.000001000.00000 65 D19 -0.03917 -0.03917 0.000001000.00000 66 D20 -0.03744 -0.03744 0.000001000.00000 67 D21 0.15355 0.15355 0.000001000.00000 68 D22 0.00547 0.00547 0.000001000.00000 69 D23 0.02044 0.02044 0.000001000.00000 70 D24 -0.00224 -0.00224 0.000001000.00000 71 D25 -0.05917 -0.05917 0.000001000.00000 72 D26 -0.04420 -0.04420 0.000001000.00000 73 D27 -0.06688 -0.06688 0.000001000.00000 74 D28 0.06839 0.06839 0.000001000.00000 75 D29 0.08335 0.08335 0.000001000.00000 76 D30 0.06068 0.06068 0.000001000.00000 77 D31 0.08316 0.08316 0.000001000.00000 78 D32 0.05688 0.05688 0.000001000.00000 79 D33 0.03406 0.03406 0.000001000.00000 80 D34 0.00778 0.00778 0.000001000.00000 81 D35 0.15544 0.15544 0.000001000.00000 82 D36 0.12916 0.12916 0.000001000.00000 83 D37 0.03972 0.03972 0.000001000.00000 84 D38 -0.08157 -0.08157 0.000001000.00000 85 D39 0.20335 0.20335 0.000001000.00000 86 D40 0.06586 0.06586 0.000001000.00000 87 D41 -0.05544 -0.05544 0.000001000.00000 88 D42 0.22948 0.22948 0.000001000.00000 RFO step: Lambda0=1.575322085D-03 Lambda=-8.15926216D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.07276681 RMS(Int)= 0.00240883 Iteration 2 RMS(Cart)= 0.00322437 RMS(Int)= 0.00048854 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00048848 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69481 -0.05850 0.00000 -0.03339 -0.03323 2.66158 R2 4.49985 0.06147 0.00000 0.16971 0.16955 4.66940 R3 2.06498 -0.01450 0.00000 -0.01122 -0.01122 2.05377 R4 2.06532 -0.01544 0.00000 -0.01203 -0.01203 2.05329 R5 2.66250 -0.08430 0.00000 -0.05593 -0.05617 2.60632 R6 2.05812 -0.03104 0.00000 -0.02111 -0.02111 2.03701 R7 4.85309 0.08928 0.00000 0.13308 0.13324 4.98633 R8 2.06464 -0.01188 0.00000 -0.00841 -0.00841 2.05623 R9 2.06164 -0.00994 0.00000 -0.00680 -0.00680 2.05483 R10 2.65396 -0.07809 0.00000 -0.05015 -0.04994 2.60402 R11 2.06337 -0.01073 0.00000 -0.00765 -0.00765 2.05571 R12 2.06298 -0.01190 0.00000 -0.00854 -0.00854 2.05443 R13 2.68017 -0.04260 0.00000 -0.02242 -0.02256 2.65762 R14 2.05783 -0.03263 0.00000 -0.02215 -0.02215 2.03569 R15 2.06715 -0.01125 0.00000 -0.00857 -0.00857 2.05858 R16 2.06399 -0.01060 0.00000 -0.00802 -0.00802 2.05597 A1 1.40048 0.04157 0.00000 0.06210 0.06155 1.46203 A2 2.10049 -0.00894 0.00000 -0.01058 -0.00951 2.09097 A3 2.11544 -0.00373 0.00000 -0.00645 -0.00719 2.10824 A4 1.87603 -0.04162 0.00000 -0.05394 -0.05417 1.82186 A5 1.77092 0.00779 0.00000 0.00562 0.00640 1.77731 A6 2.00601 0.00900 0.00000 0.01091 0.01052 2.01653 A7 2.19892 0.04557 0.00000 0.03519 0.03441 2.23333 A8 2.02541 -0.02195 0.00000 -0.01380 -0.01390 2.01152 A9 2.05753 -0.02252 0.00000 -0.01913 -0.01922 2.03830 A10 1.39881 0.03210 0.00000 0.05646 0.05583 1.45464 A11 2.19861 -0.00933 0.00000 -0.02234 -0.02261 2.17600 A12 2.18913 -0.01235 0.00000 -0.02441 -0.02418 2.16495 A13 1.93716 0.00485 0.00000 0.00348 0.00433 1.94149 A14 1.75058 -0.04261 0.00000 -0.04767 -0.04679 1.70378 A15 1.83318 0.02051 0.00000 0.03643 0.03607 1.86925 A16 1.38460 0.02800 0.00000 0.05758 0.05743 1.44203 A17 2.01477 -0.04287 0.00000 -0.06403 -0.06435 1.95041 A18 1.88709 0.00899 0.00000 0.00782 0.00787 1.89496 A19 2.08039 -0.00570 0.00000 -0.00866 -0.00702 2.07337 A20 2.07864 -0.00431 0.00000 -0.00488 -0.00587 2.07276 A21 1.94135 0.01289 0.00000 0.01299 0.01251 1.95386 A22 2.20698 0.03456 0.00000 0.01911 0.01987 2.22685 A23 2.01807 -0.01962 0.00000 -0.01349 -0.01402 2.00405 A24 2.05272 -0.01656 0.00000 -0.00833 -0.00888 2.04383 A25 1.51992 0.03419 0.00000 0.04068 0.03965 1.55957 A26 1.91473 -0.04344 0.00000 -0.06003 -0.05963 1.85510 A27 1.81801 0.00761 0.00000 0.00262 0.00338 1.82139 A28 2.17028 -0.01118 0.00000 -0.02725 -0.02674 2.14353 A29 2.16488 -0.01156 0.00000 -0.01602 -0.01616 2.14872 A30 1.80261 0.01964 0.00000 0.04638 0.04635 1.84895 D1 -1.92185 0.05445 0.00000 0.10703 0.10780 -1.81405 D2 1.27657 0.03197 0.00000 0.05933 0.05977 1.33635 D3 -0.09562 0.02972 0.00000 0.07956 0.07978 -0.01584 D4 3.10280 0.00724 0.00000 0.03187 0.03176 3.13455 D5 2.65851 0.02051 0.00000 0.06331 0.06387 2.72239 D6 -0.42626 -0.00197 0.00000 0.01562 0.01585 -0.41040 D7 0.00821 0.00079 0.00000 0.00557 0.00520 0.01341 D8 2.20001 -0.00588 0.00000 -0.01904 -0.01978 2.18023 D9 -2.16325 0.00267 0.00000 0.01087 0.01020 -2.15305 D10 -2.06705 -0.00179 0.00000 -0.00100 -0.00032 -2.06737 D11 0.12475 -0.00846 0.00000 -0.02561 -0.02530 0.09945 D12 2.04467 0.00009 0.00000 0.00430 0.00468 2.04936 D13 2.10439 0.00194 0.00000 0.00688 0.00722 2.11161 D14 -1.98700 -0.00473 0.00000 -0.01773 -0.01776 -2.00475 D15 -0.06708 0.00382 0.00000 0.01218 0.01223 -0.05485 D16 1.90006 -0.06058 0.00000 -0.11643 -0.11624 1.78382 D17 -2.48323 -0.03246 0.00000 -0.07361 -0.07410 -2.55733 D18 0.22994 -0.03177 0.00000 -0.09963 -0.09928 0.13066 D19 -1.29930 -0.03766 0.00000 -0.06775 -0.06740 -1.36669 D20 0.60060 -0.00954 0.00000 -0.02493 -0.02525 0.57534 D21 -2.96942 -0.00885 0.00000 -0.05096 -0.05044 -3.01986 D22 0.02929 0.00376 0.00000 0.00467 0.00517 0.03446 D23 -2.01961 -0.00072 0.00000 -0.00876 -0.00746 -2.02708 D24 2.07698 0.00643 0.00000 0.01481 0.01566 2.09264 D25 -2.15033 0.00237 0.00000 0.00887 0.00848 -2.14185 D26 2.08396 -0.00211 0.00000 -0.00456 -0.00416 2.07980 D27 -0.10264 0.00504 0.00000 0.01901 0.01897 -0.08367 D28 2.20225 -0.00193 0.00000 -0.01042 -0.01101 2.19123 D29 0.15334 -0.00641 0.00000 -0.02386 -0.02364 0.12970 D30 -2.03325 0.00073 0.00000 -0.00029 -0.00052 -2.03377 D31 -1.79161 0.05495 0.00000 0.08838 0.08858 -1.70303 D32 1.23493 0.03622 0.00000 0.05893 0.05901 1.29395 D33 0.18572 0.02038 0.00000 0.04506 0.04518 0.23091 D34 -3.07092 0.00164 0.00000 0.01560 0.01562 -3.05530 D35 2.66045 0.02974 0.00000 0.04892 0.04913 2.70958 D36 -0.59619 0.01100 0.00000 0.01947 0.01957 -0.57662 D37 1.83690 -0.05551 0.00000 -0.10350 -0.10349 1.73341 D38 -0.11737 -0.02405 0.00000 -0.05271 -0.05266 -0.17003 D39 -2.61114 -0.02433 0.00000 -0.07449 -0.07491 -2.68605 D40 -1.18763 -0.03635 0.00000 -0.07327 -0.07310 -1.26073 D41 3.14129 -0.00490 0.00000 -0.02249 -0.02227 3.11903 D42 0.64752 -0.00517 0.00000 -0.04426 -0.04452 0.60300 Item Value Threshold Converged? Maximum Force 0.089284 0.000450 NO RMS Force 0.029497 0.000300 NO Maximum Displacement 0.348589 0.001800 NO RMS Displacement 0.073329 0.001200 NO Predicted change in Energy=-1.027045D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238483 -2.546867 -0.225129 2 6 0 1.330411 -1.199454 0.174552 3 6 0 1.054710 -0.072583 -0.571347 4 6 0 -1.186157 -0.072939 0.821851 5 6 0 -0.605238 -1.169583 1.420812 6 6 0 -0.829382 -2.526576 1.127296 7 1 0 0.901942 -2.790677 -1.229345 8 1 0 1.822773 -3.315860 0.272722 9 1 0 -1.628684 -2.863881 0.468485 10 1 0 -0.684564 -3.323558 1.853614 11 1 0 -2.056086 -0.222585 0.186070 12 1 0 -1.246573 0.857598 1.380749 13 1 0 1.578205 0.876511 -0.475663 14 1 0 0.608200 -0.092931 -1.562604 15 1 0 0.198099 -0.940780 2.101063 16 1 0 1.665398 -1.041944 1.186939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408446 0.000000 3 C 2.505139 1.379207 0.000000 4 C 3.618752 2.832162 2.638652 0.000000 5 C 2.829371 2.302345 2.815588 1.377987 0.000000 6 C 2.470938 2.708077 3.529486 2.498183 1.406350 7 H 1.086808 2.164834 2.800774 3.994203 3.452950 8 H 1.086555 2.175140 3.438200 4.457773 3.438001 9 H 2.966857 3.407779 4.009139 2.847815 2.196591 10 H 2.936414 3.375084 4.412975 3.447122 2.198458 11 H 4.052845 3.524594 3.205188 1.087836 2.127522 12 H 4.510513 3.511014 3.157819 1.087159 2.126589 13 H 3.449304 2.189477 1.088109 3.197920 3.542674 14 H 2.864942 2.182588 1.087371 2.984249 3.395936 15 H 3.012156 2.249552 2.937570 2.075017 1.077239 16 H 2.107365 1.077939 2.098611 3.033747 2.286214 6 7 8 9 10 6 C 0.000000 7 H 2.936152 0.000000 8 H 2.896065 1.838465 0.000000 9 H 1.089353 3.048286 3.486425 0.000000 10 H 1.087975 3.507933 2.964121 1.738174 0.000000 11 H 2.774722 4.165143 4.961996 2.690515 3.778598 12 H 3.419199 4.973792 5.297770 3.850667 4.245176 13 H 4.466201 3.804423 4.265662 5.016580 5.309070 14 H 3.901901 2.734077 3.902676 4.099650 4.876344 15 H 2.125721 3.874161 3.409311 3.114605 2.553029 16 H 2.903724 3.078856 2.455861 3.832310 3.342534 11 12 13 14 15 11 H 0.000000 12 H 1.802599 0.000000 13 H 3.854085 3.380235 0.000000 14 H 3.189528 3.606524 1.749905 0.000000 15 H 3.043739 2.416628 3.441911 3.782787 0.000000 16 H 3.939864 3.482154 2.540141 3.094879 1.731710 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 -1.385138 -1.140988 0.196273 2 6 0 -1.132726 0.106709 -0.406439 3 6 0 -1.188074 1.356295 0.174668 4 6 0 1.439843 1.120595 0.205990 5 6 0 1.162377 -0.075258 -0.419948 6 6 0 1.076699 -1.350734 0.166261 7 1 0 -1.647361 -1.188756 1.249890 8 1 0 -1.688905 -1.996116 -0.401290 9 1 0 1.378955 -1.549739 1.193747 10 1 0 1.262376 -2.271135 -0.383353 11 1 0 1.830876 1.102411 1.220953 12 1 0 1.867179 1.930736 -0.379648 13 1 0 -1.496268 2.264736 -0.338880 14 1 0 -1.330234 1.526845 1.239130 15 1 0 0.858162 0.013112 -1.449553 16 1 0 -0.872670 0.068196 -1.451828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173045 3.4013907 2.1749613 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6295120240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997288 -0.000615 -0.000534 -0.073598 Ang= -8.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724043. 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. SCF Done: E(RHF) = -231.509942924 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030559636 0.019523391 0.010931672 2 6 0.063852123 0.004944958 -0.051494759 3 6 0.004596903 -0.014014841 -0.013373945 4 6 -0.019484992 -0.026361281 0.024492105 5 6 -0.054957715 0.003895438 0.019821770 6 6 0.000006592 -0.003666628 -0.008960734 7 1 0.002177051 0.003375715 0.009077641 8 1 -0.011312342 0.008809476 0.002207682 9 1 0.007565038 0.016455885 -0.003684136 10 1 0.018594600 0.013529736 -0.001989732 11 1 0.012804343 0.000167882 -0.004542853 12 1 0.018300002 -0.001476550 -0.013154354 13 1 -0.013727012 -0.005873136 0.024593990 14 1 0.002690657 -0.015033129 0.007262814 15 1 -0.018591638 -0.004690928 0.012256367 16 1 0.018046026 0.000414013 -0.013443528 ------------------------------------------------------------------- Cartesian Forces: Max 0.063852123 RMS 0.019255475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041963871 RMS 0.013335671 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 --- -0.15013 0.00616 0.01242 0.01771 0.01911 Eigenvalues --- 0.02194 0.03235 0.04082 0.04888 0.05110 Eigenvalues --- 0.05355 0.05567 0.06060 0.06256 0.07188 Eigenvalues --- 0.07438 0.07807 0.07836 0.08187 0.08355 Eigenvalues --- 0.08608 0.10253 0.12124 0.15363 0.15978 Eigenvalues --- 0.16342 0.17800 0.31342 0.34319 0.34341 Eigenvalues --- 0.34404 0.34435 0.34439 0.34441 0.34527 Eigenvalues --- 0.34535 0.34598 0.37121 0.38488 0.39391 Eigenvalues --- 0.41136 0.503831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 D35 1 0.58195 -0.49812 0.22113 0.18739 0.16862 A25 A30 D18 D21 D36 1 0.15583 -0.14021 0.13951 0.13938 0.13486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04365 0.04365 0.01675 -0.15013 2 R2 -0.49812 -0.49812 0.00526 0.00616 3 R3 -0.00008 -0.00008 -0.01947 0.01242 4 R4 0.00074 0.00074 -0.00082 0.01771 5 R5 -0.06550 -0.06550 -0.00470 0.01911 6 R6 -0.00586 -0.00586 -0.01113 0.02194 7 R7 0.58195 0.58195 -0.00559 0.03235 8 R8 -0.00563 -0.00563 -0.00224 0.04082 9 R9 -0.00520 -0.00520 0.00964 0.04888 10 R10 -0.06343 -0.06343 0.00204 0.05110 11 R11 -0.00489 -0.00489 0.00444 0.05355 12 R12 -0.00614 -0.00614 0.00309 0.05567 13 R13 0.04156 0.04156 0.00222 0.06060 14 R14 -0.00615 -0.00615 0.00112 0.06256 15 R15 0.00110 0.00110 0.00379 0.07188 16 R16 0.00122 0.00122 -0.00283 0.07438 17 A1 0.08514 0.08514 0.00408 0.07807 18 A2 -0.00692 -0.00692 -0.00421 0.07836 19 A3 -0.01802 -0.01802 0.00660 0.08187 20 A4 -0.02287 -0.02287 0.00298 0.08355 21 A5 0.03720 0.03720 0.00426 0.08608 22 A6 -0.01408 -0.01408 -0.00052 0.10253 23 A7 0.01354 0.01354 -0.00146 0.12124 24 A8 -0.01807 -0.01807 0.01594 0.15363 25 A9 0.00453 0.00453 0.00133 0.15978 26 A10 -0.07579 -0.07579 0.01064 0.16342 27 A11 0.08194 0.08194 -0.00008 0.17800 28 A12 0.05848 0.05848 0.00786 0.31342 29 A13 0.04299 0.04299 -0.00868 0.34319 30 A14 -0.11665 -0.11665 -0.00011 0.34341 31 A15 -0.07261 -0.07261 -0.00703 0.34404 32 A16 -0.10287 -0.10287 -0.00012 0.34435 33 A17 -0.00475 -0.00475 -0.00047 0.34439 34 A18 -0.00932 -0.00932 -0.00037 0.34441 35 A19 0.02646 0.02646 -0.00399 0.34527 36 A20 0.02436 0.02436 0.00003 0.34535 37 A21 0.02176 0.02176 -0.00005 0.34598 38 A22 0.01501 0.01501 0.00057 0.37121 39 A23 -0.00517 -0.00517 -0.00557 0.38488 40 A24 -0.01365 -0.01365 -0.00193 0.39391 41 A25 0.15583 0.15583 -0.00666 0.41136 42 A26 -0.00309 -0.00309 -0.04836 0.50383 43 A27 0.05509 0.05509 0.000001000.00000 44 A28 0.02039 0.02039 0.000001000.00000 45 A29 0.00352 0.00352 0.000001000.00000 46 A30 -0.14021 -0.14021 0.000001000.00000 47 D1 -0.02770 -0.02770 0.000001000.00000 48 D2 -0.02767 -0.02767 0.000001000.00000 49 D3 -0.00630 -0.00630 0.000001000.00000 50 D4 -0.00627 -0.00627 0.000001000.00000 51 D5 -0.12098 -0.12098 0.000001000.00000 52 D6 -0.12095 -0.12095 0.000001000.00000 53 D7 0.00449 0.00449 0.000001000.00000 54 D8 0.07934 0.07934 0.000001000.00000 55 D9 -0.05500 -0.05500 0.000001000.00000 56 D10 -0.00776 -0.00776 0.000001000.00000 57 D11 0.06708 0.06708 0.000001000.00000 58 D12 -0.06725 -0.06725 0.000001000.00000 59 D13 0.00115 0.00115 0.000001000.00000 60 D14 0.07599 0.07599 0.000001000.00000 61 D15 -0.05834 -0.05834 0.000001000.00000 62 D16 -0.05569 -0.05569 0.000001000.00000 63 D17 -0.04406 -0.04406 0.000001000.00000 64 D18 0.13951 0.13951 0.000001000.00000 65 D19 -0.05581 -0.05581 0.000001000.00000 66 D20 -0.04419 -0.04419 0.000001000.00000 67 D21 0.13938 0.13938 0.000001000.00000 68 D22 0.00721 0.00721 0.000001000.00000 69 D23 0.01840 0.01840 0.000001000.00000 70 D24 0.00056 0.00056 0.000001000.00000 71 D25 -0.05708 -0.05708 0.000001000.00000 72 D26 -0.04588 -0.04588 0.000001000.00000 73 D27 -0.06373 -0.06373 0.000001000.00000 74 D28 0.06597 0.06597 0.000001000.00000 75 D29 0.07716 0.07716 0.000001000.00000 76 D30 0.05932 0.05932 0.000001000.00000 77 D31 0.10383 0.10383 0.000001000.00000 78 D32 0.07008 0.07008 0.000001000.00000 79 D33 0.04483 0.04483 0.000001000.00000 80 D34 0.01108 0.01108 0.000001000.00000 81 D35 0.16862 0.16862 0.000001000.00000 82 D36 0.13486 0.13486 0.000001000.00000 83 D37 0.01456 0.01456 0.000001000.00000 84 D38 -0.09172 -0.09172 0.000001000.00000 85 D39 0.18739 0.18739 0.000001000.00000 86 D40 0.04830 0.04830 0.000001000.00000 87 D41 -0.05798 -0.05798 0.000001000.00000 88 D42 0.22113 0.22113 0.000001000.00000 RFO step: Lambda0=1.845614859D-03 Lambda=-2.49895763D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.07006435 RMS(Int)= 0.00467757 Iteration 2 RMS(Cart)= 0.00444122 RMS(Int)= 0.00144037 Iteration 3 RMS(Cart)= 0.00003368 RMS(Int)= 0.00144020 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00144020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66158 -0.03346 0.00000 -0.01453 -0.01386 2.64772 R2 4.66940 0.01084 0.00000 -0.09952 -0.09942 4.56998 R3 2.05377 -0.00982 0.00000 -0.01352 -0.01352 2.04025 R4 2.05329 -0.01131 0.00000 -0.01678 -0.01678 2.03651 R5 2.60632 -0.04196 0.00000 -0.03481 -0.03363 2.57270 R6 2.03701 -0.00696 0.00000 0.01406 0.01406 2.05107 R7 4.98633 0.03233 0.00000 -0.05203 -0.05211 4.93422 R8 2.05623 -0.00956 0.00000 -0.01370 -0.01370 2.04253 R9 2.05483 -0.00744 0.00000 -0.00948 -0.00948 2.04535 R10 2.60402 -0.03302 0.00000 -0.01907 -0.02024 2.58378 R11 2.05571 -0.00761 0.00000 -0.00976 -0.00976 2.04596 R12 2.05443 -0.00904 0.00000 -0.01260 -0.01260 2.04183 R13 2.65762 -0.02842 0.00000 -0.01903 -0.01973 2.63789 R14 2.03569 -0.00712 0.00000 0.01538 0.01538 2.05106 R15 2.05858 -0.00842 0.00000 -0.01222 -0.01222 2.04636 R16 2.05597 -0.00876 0.00000 -0.01356 -0.01356 2.04241 A1 1.46203 0.01765 0.00000 0.07341 0.07839 1.54042 A2 2.09097 -0.00289 0.00000 0.00014 -0.00094 2.09004 A3 2.10824 -0.00231 0.00000 -0.01148 -0.01039 2.09785 A4 1.82186 -0.01773 0.00000 -0.02301 -0.02416 1.79770 A5 1.77731 0.00069 0.00000 -0.04854 -0.05132 1.72600 A6 2.01653 0.00463 0.00000 0.01007 0.00954 2.02607 A7 2.23333 0.00487 0.00000 -0.06590 -0.06855 2.16478 A8 2.01152 -0.00145 0.00000 0.04209 0.04144 2.05295 A9 2.03830 -0.00332 0.00000 0.02449 0.02395 2.06225 A10 1.45464 0.01121 0.00000 0.02910 0.03432 1.48896 A11 2.17600 -0.00477 0.00000 -0.03553 -0.03657 2.13943 A12 2.16495 -0.00687 0.00000 -0.04319 -0.04435 2.12060 A13 1.94149 -0.00204 0.00000 -0.07766 -0.08049 1.86101 A14 1.70378 -0.01712 0.00000 0.02062 0.02043 1.72421 A15 1.86925 0.01333 0.00000 0.08316 0.08480 1.95405 A16 1.44203 0.00984 0.00000 0.03700 0.03935 1.48138 A17 1.95041 -0.02136 0.00000 -0.06080 -0.06196 1.88846 A18 1.89496 -0.00108 0.00000 -0.07203 -0.07434 1.82063 A19 2.07337 -0.00068 0.00000 0.01874 0.01873 2.09210 A20 2.07276 0.00028 0.00000 0.02515 0.02484 2.09761 A21 1.95386 0.00804 0.00000 0.02028 0.01501 1.96887 A22 2.22685 0.00165 0.00000 -0.06747 -0.06722 2.15963 A23 2.00405 0.00195 0.00000 0.05032 0.04966 2.05371 A24 2.04383 -0.00486 0.00000 0.01202 0.01161 2.05545 A25 1.55957 0.01293 0.00000 0.01067 0.01268 1.57226 A26 1.85510 -0.01879 0.00000 -0.03296 -0.03422 1.82088 A27 1.82139 0.00035 0.00000 -0.06356 -0.06512 1.75627 A28 2.14353 -0.00568 0.00000 -0.04298 -0.04320 2.10034 A29 2.14872 -0.00633 0.00000 -0.02490 -0.02654 2.12217 A30 1.84895 0.01337 0.00000 0.10801 0.10802 1.95698 D1 -1.81405 0.02528 0.00000 0.10992 0.10780 -1.70625 D2 1.33635 0.01127 0.00000 0.01267 0.01139 1.34773 D3 -0.01584 0.01472 0.00000 0.12471 0.12468 0.10883 D4 3.13455 0.00071 0.00000 0.02745 0.02826 -3.12037 D5 2.72239 0.01413 0.00000 0.12337 0.12180 2.84418 D6 -0.41040 0.00012 0.00000 0.02611 0.02538 -0.38502 D7 0.01341 0.00018 0.00000 0.01334 0.01255 0.02596 D8 2.18023 -0.00483 0.00000 -0.03454 -0.03460 2.14563 D9 -2.15305 0.00284 0.00000 0.04630 0.04574 -2.10730 D10 -2.06737 -0.00062 0.00000 -0.00347 -0.00395 -2.07132 D11 0.09945 -0.00563 0.00000 -0.05135 -0.05109 0.04836 D12 2.04936 0.00204 0.00000 0.02949 0.02925 2.07860 D13 2.11161 0.00097 0.00000 0.01495 0.01405 2.12567 D14 -2.00475 -0.00404 0.00000 -0.03293 -0.03309 -2.03785 D15 -0.05485 0.00363 0.00000 0.04791 0.04725 -0.00760 D16 1.78382 -0.02897 0.00000 -0.14115 -0.14013 1.64369 D17 -2.55733 -0.02435 0.00000 -0.22108 -0.21890 -2.77623 D18 0.13066 -0.01620 0.00000 -0.18817 -0.18769 -0.05704 D19 -1.36669 -0.01477 0.00000 -0.04255 -0.04316 -1.40986 D20 0.57534 -0.01015 0.00000 -0.12247 -0.12193 0.45341 D21 -3.01986 -0.00200 0.00000 -0.08956 -0.09073 -3.11058 D22 0.03446 0.00089 0.00000 -0.00356 -0.00304 0.03142 D23 -2.02708 -0.00073 0.00000 -0.03392 -0.03229 -2.05937 D24 2.09264 0.00421 0.00000 0.03224 0.03098 2.12361 D25 -2.14185 0.00191 0.00000 0.03329 0.03278 -2.10907 D26 2.07980 0.00029 0.00000 0.00294 0.00353 2.08333 D27 -0.08367 0.00524 0.00000 0.06910 0.06679 -0.01688 D28 2.19123 -0.00425 0.00000 -0.04583 -0.04472 2.14652 D29 0.12970 -0.00587 0.00000 -0.07619 -0.07397 0.05573 D30 -2.03377 -0.00092 0.00000 -0.01003 -0.01070 -2.04447 D31 -1.70303 0.02583 0.00000 0.05659 0.05563 -1.64741 D32 1.29395 0.01464 0.00000 0.01522 0.01434 1.30829 D33 0.23091 0.00666 0.00000 0.00833 0.00783 0.23874 D34 -3.05530 -0.00452 0.00000 -0.03304 -0.03345 -3.08875 D35 2.70958 0.02179 0.00000 0.11816 0.11816 2.82774 D36 -0.57662 0.01060 0.00000 0.07679 0.07688 -0.49975 D37 1.73341 -0.02483 0.00000 -0.07375 -0.07301 1.66040 D38 -0.17003 -0.00970 0.00000 -0.03209 -0.03211 -0.20213 D39 -2.68605 -0.01681 0.00000 -0.14791 -0.14680 -2.83285 D40 -1.26073 -0.01393 0.00000 -0.03410 -0.03440 -1.29513 D41 3.11903 0.00120 0.00000 0.00756 0.00650 3.12553 D42 0.60300 -0.00591 0.00000 -0.10826 -0.10819 0.49481 Item Value Threshold Converged? Maximum Force 0.041964 0.000450 NO RMS Force 0.013336 0.000300 NO Maximum Displacement 0.217376 0.001800 NO RMS Displacement 0.071889 0.001200 NO Predicted change in Energy=-3.347679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183160 -2.503461 -0.216325 2 6 0 1.389937 -1.176417 0.182815 3 6 0 1.040733 -0.092943 -0.563901 4 6 0 -1.174955 -0.123393 0.817229 5 6 0 -0.608520 -1.181766 1.471790 6 6 0 -0.829045 -2.515812 1.125013 7 1 0 0.814491 -2.713031 -1.209207 8 1 0 1.713331 -3.305049 0.271284 9 1 0 -1.614775 -2.776875 0.427077 10 1 0 -0.607594 -3.322694 1.809135 11 1 0 -1.997515 -0.290064 0.133272 12 1 0 -1.210763 0.849327 1.286264 13 1 0 1.483303 0.882172 -0.417132 14 1 0 0.619359 -0.201158 -1.554973 15 1 0 0.179960 -0.968795 2.186622 16 1 0 1.780428 -1.006151 1.181101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401112 0.000000 3 C 2.439608 1.361412 0.000000 4 C 3.506232 2.844295 2.611076 0.000000 5 C 2.794053 2.378092 2.837183 1.367279 0.000000 6 C 2.418328 2.757825 3.495539 2.436812 1.395910 7 H 1.079653 2.151754 2.707853 3.843249 3.399630 8 H 1.077677 2.154874 3.386376 4.331649 3.367572 9 H 2.883949 3.413126 3.903492 2.717835 2.156003 10 H 2.824966 3.352843 4.333540 3.397250 2.167344 11 H 3.890763 3.501844 3.123437 1.082674 2.125105 12 H 4.385183 3.476332 3.062714 1.080491 2.126606 13 H 3.404838 2.146263 1.080861 3.098572 3.493364 14 H 2.722213 2.136545 1.082354 2.975391 3.410363 15 H 3.022543 2.349978 3.012212 2.103743 1.085376 16 H 2.133417 1.085380 2.103837 3.105793 2.412968 6 7 8 9 10 6 C 0.000000 7 H 2.861589 0.000000 8 H 2.795609 1.830370 0.000000 9 H 1.082885 2.929648 3.373357 0.000000 10 H 1.080798 3.391814 2.784239 1.795110 0.000000 11 H 2.702374 3.947202 4.783258 2.533187 3.733262 12 H 3.390556 4.797857 5.180670 3.748435 4.247701 13 H 4.389927 3.741682 4.249664 4.868203 5.197020 14 H 3.825940 2.543057 3.763791 3.943881 4.750434 15 H 2.130344 3.869967 3.387894 3.096163 2.510693 16 H 3.015223 3.091933 2.473297 3.902745 3.385771 11 12 13 14 15 11 H 0.000000 12 H 1.801828 0.000000 13 H 3.713917 3.187574 0.000000 14 H 3.115462 3.539137 1.792954 0.000000 15 H 3.068928 2.459740 3.450263 3.844719 0.000000 16 H 3.985421 3.521517 2.491665 3.079317 1.890493 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 -1.229747 -1.212635 0.217829 2 6 0 -1.188153 0.023149 -0.441127 3 6 0 -1.292982 1.225970 0.187901 4 6 0 1.317761 1.196487 0.217424 5 6 0 1.189879 0.012370 -0.454114 6 6 0 1.187985 -1.236398 0.169697 7 1 0 -1.452030 -1.249549 1.273706 8 1 0 -1.416323 -2.117108 -0.337603 9 1 0 1.475841 -1.328861 1.209519 10 1 0 1.367359 -2.146584 -0.384840 11 1 0 1.644319 1.198398 1.249674 12 1 0 1.601070 2.094078 -0.313167 13 1 0 -1.586275 2.129146 -0.328347 14 1 0 -1.469693 1.293367 1.253603 15 1 0 0.908710 0.054805 -1.501579 16 1 0 -0.981431 0.018646 -1.506629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4385241 3.4153472 2.2380130 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2913523000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999049 -0.000298 -0.001460 -0.043574 Ang= -5.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724029. 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. SCF Done: E(RHF) = -231.545914310 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026227303 0.008551270 0.021537593 2 6 0.043016929 0.001846075 -0.037881930 3 6 0.009043825 -0.005227989 -0.007121658 4 6 -0.012525860 -0.010716883 0.022372253 5 6 -0.041988957 0.006370152 0.013307303 6 6 0.016393219 -0.004438683 -0.012098174 7 1 0.000988672 0.001883768 0.004705374 8 1 -0.005289122 0.003229105 0.001386591 9 1 0.005599838 0.006474210 0.000345195 10 1 0.008195320 0.006867623 -0.003078438 11 1 0.009603375 -0.001530955 -0.003290226 12 1 0.014657893 -0.000417771 -0.008797661 13 1 -0.012028389 -0.002535841 0.013554317 14 1 0.000318917 -0.005363326 0.006199235 15 1 -0.018784216 -0.002866384 0.003901953 16 1 0.009025859 -0.002124370 -0.015041726 ------------------------------------------------------------------- Cartesian Forces: Max 0.043016929 RMS 0.014152500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022853035 RMS 0.009353627 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.16331 0.00646 0.01099 0.01744 0.01888 Eigenvalues --- 0.02016 0.03523 0.04179 0.05158 0.05366 Eigenvalues --- 0.05609 0.05753 0.06201 0.06606 0.07124 Eigenvalues --- 0.07614 0.07753 0.07912 0.08161 0.08204 Eigenvalues --- 0.08478 0.10078 0.12366 0.15423 0.15918 Eigenvalues --- 0.16402 0.17507 0.31230 0.34319 0.34341 Eigenvalues --- 0.34425 0.34437 0.34440 0.34444 0.34523 Eigenvalues --- 0.34535 0.34598 0.37245 0.38614 0.39483 Eigenvalues --- 0.41017 0.499171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D35 D39 1 0.57184 -0.52424 0.21101 0.20043 0.16919 A25 D36 D6 A30 D31 1 0.16531 0.15677 -0.14113 -0.13465 0.12289 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04635 0.04635 0.02943 -0.16331 2 R2 -0.52424 -0.52424 0.00008 0.00646 3 R3 -0.00279 -0.00279 -0.01665 0.01099 4 R4 -0.00265 -0.00265 -0.00324 0.01744 5 R5 -0.07385 -0.07385 0.00305 0.01888 6 R6 -0.00260 -0.00260 0.00007 0.02016 7 R7 0.57184 0.57184 -0.00196 0.03523 8 R8 -0.00847 -0.00847 -0.00422 0.04179 9 R9 -0.00716 -0.00716 0.00823 0.05158 10 R10 -0.06549 -0.06549 -0.00395 0.05366 11 R11 -0.00690 -0.00690 0.00166 0.05609 12 R12 -0.00876 -0.00876 0.00050 0.05753 13 R13 0.03346 0.03346 -0.00083 0.06201 14 R14 -0.00261 -0.00261 0.00413 0.06606 15 R15 -0.00136 -0.00136 -0.00107 0.07124 16 R16 -0.00153 -0.00153 0.00401 0.07614 17 A1 0.11314 0.11314 0.00224 0.07753 18 A2 -0.00510 -0.00510 -0.00076 0.07912 19 A3 -0.02539 -0.02539 0.00105 0.08161 20 A4 -0.03272 -0.03272 0.00019 0.08204 21 A5 0.02623 0.02623 0.00244 0.08478 22 A6 -0.01219 -0.01219 -0.00095 0.10078 23 A7 -0.00068 -0.00068 -0.00078 0.12366 24 A8 -0.01434 -0.01434 0.00792 0.15423 25 A9 0.01025 0.01025 0.00066 0.15918 26 A10 -0.04725 -0.04725 0.00818 0.16402 27 A11 0.07288 0.07288 -0.00045 0.17507 28 A12 0.05255 0.05255 0.00720 0.31230 29 A13 0.03185 0.03185 -0.00464 0.34319 30 A14 -0.06520 -0.06520 -0.00029 0.34341 31 A15 -0.08771 -0.08771 -0.00347 0.34425 32 A16 -0.09815 -0.09815 0.00095 0.34437 33 A17 -0.02008 -0.02008 0.00039 0.34440 34 A18 -0.01908 -0.01908 -0.00125 0.34444 35 A19 0.02808 0.02808 -0.00262 0.34523 36 A20 0.02397 0.02397 0.00004 0.34535 37 A21 0.02069 0.02069 -0.00001 0.34598 38 A22 -0.00629 -0.00629 0.00668 0.37245 39 A23 0.00932 0.00932 -0.00243 0.38614 40 A24 -0.00971 -0.00971 0.00161 0.39483 41 A25 0.16531 0.16531 0.00127 0.41017 42 A26 0.00504 0.00504 -0.03121 0.49917 43 A27 0.04978 0.04978 0.000001000.00000 44 A28 0.01677 0.01677 0.000001000.00000 45 A29 0.01455 0.01455 0.000001000.00000 46 A30 -0.13465 -0.13465 0.000001000.00000 47 D1 0.01851 0.01851 0.000001000.00000 48 D2 -0.04621 -0.04621 0.000001000.00000 49 D3 0.04586 0.04586 0.000001000.00000 50 D4 -0.01886 -0.01886 0.000001000.00000 51 D5 -0.07641 -0.07641 0.000001000.00000 52 D6 -0.14113 -0.14113 0.000001000.00000 53 D7 0.01236 0.01236 0.000001000.00000 54 D8 0.08031 0.08031 0.000001000.00000 55 D9 -0.04533 -0.04533 0.000001000.00000 56 D10 -0.00736 -0.00736 0.000001000.00000 57 D11 0.06059 0.06059 0.000001000.00000 58 D12 -0.06505 -0.06505 0.000001000.00000 59 D13 0.00659 0.00659 0.000001000.00000 60 D14 0.07454 0.07454 0.000001000.00000 61 D15 -0.05110 -0.05110 0.000001000.00000 62 D16 -0.11746 -0.11746 0.000001000.00000 63 D17 -0.10209 -0.10209 0.000001000.00000 64 D18 -0.01216 -0.01216 0.000001000.00000 65 D19 -0.05127 -0.05127 0.000001000.00000 66 D20 -0.03590 -0.03590 0.000001000.00000 67 D21 0.05403 0.05403 0.000001000.00000 68 D22 0.01143 0.01143 0.000001000.00000 69 D23 0.01564 0.01564 0.000001000.00000 70 D24 0.01154 0.01154 0.000001000.00000 71 D25 -0.05366 -0.05366 0.000001000.00000 72 D26 -0.04945 -0.04945 0.000001000.00000 73 D27 -0.05354 -0.05354 0.000001000.00000 74 D28 0.05856 0.05856 0.000001000.00000 75 D29 0.06276 0.06276 0.000001000.00000 76 D30 0.05867 0.05867 0.000001000.00000 77 D31 0.12289 0.12289 0.000001000.00000 78 D32 0.07923 0.07923 0.000001000.00000 79 D33 0.04585 0.04585 0.000001000.00000 80 D34 0.00219 0.00219 0.000001000.00000 81 D35 0.20043 0.20043 0.000001000.00000 82 D36 0.15677 0.15677 0.000001000.00000 83 D37 0.00413 0.00413 0.000001000.00000 84 D38 -0.10585 -0.10585 0.000001000.00000 85 D39 0.16919 0.16919 0.000001000.00000 86 D40 0.04595 0.04595 0.000001000.00000 87 D41 -0.06403 -0.06403 0.000001000.00000 88 D42 0.21101 0.21101 0.000001000.00000 RFO step: Lambda0=5.143186380D-03 Lambda=-1.60689742D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05736524 RMS(Int)= 0.00290522 Iteration 2 RMS(Cart)= 0.00353804 RMS(Int)= 0.00073055 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00073051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64772 -0.01567 0.00000 -0.00450 -0.00405 2.64366 R2 4.56998 -0.00018 0.00000 -0.05437 -0.05430 4.51568 R3 2.04025 -0.00503 0.00000 -0.00420 -0.00420 2.03605 R4 2.03651 -0.00438 0.00000 -0.00154 -0.00154 2.03497 R5 2.57270 -0.01909 0.00000 0.01497 0.01530 2.58800 R6 2.05107 -0.01092 0.00000 -0.00885 -0.00885 2.04222 R7 4.93422 0.02285 0.00000 -0.21962 -0.21969 4.71453 R8 2.04253 -0.00537 0.00000 -0.00518 -0.00518 2.03735 R9 2.04535 -0.00526 0.00000 -0.00645 -0.00645 2.03890 R10 2.58378 -0.02106 0.00000 0.00126 0.00093 2.58471 R11 2.04596 -0.00498 0.00000 -0.00538 -0.00538 2.04057 R12 2.04183 -0.00468 0.00000 -0.00323 -0.00323 2.03860 R13 2.63789 -0.01021 0.00000 -0.00169 -0.00214 2.63575 R14 2.05106 -0.01164 0.00000 -0.00978 -0.00978 2.04128 R15 2.04636 -0.00585 0.00000 -0.00900 -0.00900 2.03736 R16 2.04241 -0.00540 0.00000 -0.00791 -0.00791 2.03450 A1 1.54042 0.01531 0.00000 0.05145 0.05362 1.59404 A2 2.09004 -0.00239 0.00000 -0.01094 -0.01105 2.07898 A3 2.09785 -0.00112 0.00000 0.00977 0.01028 2.10813 A4 1.79770 -0.01503 0.00000 -0.02974 -0.03044 1.76726 A5 1.72600 0.00152 0.00000 -0.03275 -0.03397 1.69203 A6 2.02607 0.00261 0.00000 0.00537 0.00472 2.03079 A7 2.16478 0.00857 0.00000 -0.02633 -0.02826 2.13652 A8 2.05295 -0.00537 0.00000 0.00923 0.00853 2.06148 A9 2.06225 -0.00402 0.00000 0.01053 0.00972 2.07198 A10 1.48896 0.00898 0.00000 0.05853 0.06011 1.54907 A11 2.13943 -0.00189 0.00000 -0.02659 -0.02555 2.11387 A12 2.12060 -0.00281 0.00000 -0.02078 -0.02188 2.09872 A13 1.86101 -0.00173 0.00000 -0.06685 -0.06750 1.79351 A14 1.72421 -0.01419 0.00000 0.00363 0.00425 1.72846 A15 1.95405 0.00679 0.00000 0.04551 0.04551 1.99956 A16 1.48138 0.00950 0.00000 0.06644 0.06687 1.54825 A17 1.88846 -0.01844 0.00000 -0.06648 -0.06694 1.82151 A18 1.82063 -0.00096 0.00000 -0.04249 -0.04384 1.77679 A19 2.09210 -0.00155 0.00000 -0.00783 -0.00627 2.08583 A20 2.09761 0.00036 0.00000 0.01435 0.01476 2.11237 A21 1.96887 0.00600 0.00000 0.01552 0.01285 1.98172 A22 2.15963 0.00800 0.00000 -0.01151 -0.01104 2.14859 A23 2.05371 -0.00376 0.00000 0.00559 0.00486 2.05857 A24 2.05545 -0.00558 0.00000 -0.00130 -0.00195 2.05350 A25 1.57226 0.01249 0.00000 0.00654 0.00711 1.57937 A26 1.82088 -0.01476 0.00000 -0.03910 -0.03965 1.78123 A27 1.75627 0.00062 0.00000 -0.05165 -0.05213 1.70414 A28 2.10034 -0.00292 0.00000 -0.01463 -0.01507 2.08527 A29 2.12217 -0.00299 0.00000 -0.01060 -0.01160 2.11057 A30 1.95698 0.00605 0.00000 0.06240 0.06113 2.01811 D1 -1.70625 0.02062 0.00000 0.11339 0.11324 -1.59301 D2 1.34773 0.00928 0.00000 0.02420 0.02453 1.37226 D3 0.10883 0.01187 0.00000 0.10767 0.10766 0.21650 D4 -3.12037 0.00052 0.00000 0.01849 0.01896 -3.10141 D5 2.84418 0.00998 0.00000 0.12062 0.11991 2.96409 D6 -0.38502 -0.00137 0.00000 0.03144 0.03120 -0.35382 D7 0.02596 -0.00016 0.00000 -0.00248 -0.00286 0.02310 D8 2.14563 -0.00179 0.00000 -0.02196 -0.02233 2.12331 D9 -2.10730 0.00006 0.00000 0.01311 0.01309 -2.09422 D10 -2.07132 -0.00003 0.00000 -0.00109 -0.00102 -2.07234 D11 0.04836 -0.00166 0.00000 -0.02057 -0.02048 0.02787 D12 2.07860 0.00018 0.00000 0.01451 0.01493 2.09353 D13 2.12567 0.00130 0.00000 0.01398 0.01345 2.13911 D14 -2.03785 -0.00034 0.00000 -0.00550 -0.00601 -2.04386 D15 -0.00760 0.00151 0.00000 0.02958 0.02940 0.02180 D16 1.64369 -0.02204 0.00000 -0.09550 -0.09484 1.54885 D17 -2.77623 -0.01854 0.00000 -0.14038 -0.13985 -2.91607 D18 -0.05704 -0.01086 0.00000 -0.13536 -0.13485 -0.19189 D19 -1.40986 -0.01059 0.00000 -0.00580 -0.00555 -1.41541 D20 0.45341 -0.00708 0.00000 -0.05068 -0.05056 0.40285 D21 -3.11058 0.00059 0.00000 -0.04566 -0.04557 3.12704 D22 0.03142 -0.00021 0.00000 -0.02136 -0.02134 0.01008 D23 -2.05937 -0.00012 0.00000 -0.02921 -0.02821 -2.08757 D24 2.12361 0.00242 0.00000 0.00775 0.00650 2.13011 D25 -2.10907 -0.00078 0.00000 -0.00490 -0.00444 -2.11351 D26 2.08333 -0.00069 0.00000 -0.01275 -0.01131 2.07202 D27 -0.01688 0.00185 0.00000 0.02421 0.02340 0.00653 D28 2.14652 -0.00185 0.00000 -0.03472 -0.03425 2.11227 D29 0.05573 -0.00175 0.00000 -0.04257 -0.04112 0.01462 D30 -2.04447 0.00079 0.00000 -0.00561 -0.00641 -2.05088 D31 -1.64741 0.02191 0.00000 0.06442 0.06431 -1.58310 D32 1.30829 0.01268 0.00000 0.01822 0.01815 1.32644 D33 0.23874 0.00589 0.00000 0.02498 0.02484 0.26358 D34 -3.08875 -0.00334 0.00000 -0.02123 -0.02132 -3.11007 D35 2.82774 0.01753 0.00000 0.07461 0.07441 2.90215 D36 -0.49975 0.00830 0.00000 0.02840 0.02825 -0.47149 D37 1.66040 -0.01897 0.00000 -0.07983 -0.07978 1.58062 D38 -0.20213 -0.00878 0.00000 -0.03540 -0.03536 -0.23750 D39 -2.83285 -0.01079 0.00000 -0.13822 -0.13811 -2.97096 D40 -1.29513 -0.00991 0.00000 -0.03426 -0.03443 -1.32955 D41 3.12553 0.00028 0.00000 0.01017 0.00999 3.13552 D42 0.49481 -0.00173 0.00000 -0.09265 -0.09275 0.40206 Item Value Threshold Converged? Maximum Force 0.022853 0.000450 NO RMS Force 0.009354 0.000300 NO Maximum Displacement 0.226089 0.001800 NO RMS Displacement 0.059141 0.001200 NO Predicted change in Energy=-1.973836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160537 -2.489660 -0.195174 2 6 0 1.427330 -1.168624 0.180051 3 6 0 0.982249 -0.095402 -0.544970 4 6 0 -1.121314 -0.131110 0.795882 5 6 0 -0.620082 -1.193469 1.496567 6 6 0 -0.832166 -2.520531 1.123289 7 1 0 0.765408 -2.685860 -1.178149 8 1 0 1.653624 -3.312118 0.294784 9 1 0 -1.585624 -2.750690 0.387302 10 1 0 -0.558075 -3.330047 1.778003 11 1 0 -1.900923 -0.294937 0.066916 12 1 0 -1.129477 0.860752 1.220037 13 1 0 1.363662 0.896489 -0.363257 14 1 0 0.559640 -0.240546 -1.527032 15 1 0 0.138040 -0.996895 2.240502 16 1 0 1.858708 -0.993460 1.155314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398967 0.000000 3 C 2.426235 1.369510 0.000000 4 C 3.428088 2.819800 2.494822 0.000000 5 C 2.777175 2.434282 2.817995 1.367772 0.000000 6 C 2.389594 2.796904 3.457808 2.429019 1.394779 7 H 1.077433 2.141227 2.675520 3.739420 3.361684 8 H 1.076861 2.158457 3.391635 4.250904 3.332071 9 H 2.819364 3.409366 3.809679 2.691601 2.141887 10 H 2.748328 3.341712 4.269864 3.393375 2.155926 11 H 3.775982 3.442877 2.954133 1.079825 2.119391 12 H 4.297935 3.425960 2.913567 1.078779 2.134426 13 H 3.396397 2.136335 1.078120 2.928254 3.429594 14 H 2.682058 2.127991 1.078940 2.869409 3.382596 15 H 3.034199 2.436641 3.047004 2.102970 1.080199 16 H 2.133043 1.080697 2.113209 3.123038 2.510151 6 7 8 9 10 6 C 0.000000 7 H 2.806455 0.000000 8 H 2.737185 1.830480 0.000000 9 H 1.078123 2.825277 3.288843 0.000000 10 H 1.076612 3.302336 2.663058 1.823612 0.000000 11 H 2.685411 3.791572 4.667988 2.496554 3.734026 12 H 3.395707 4.681916 5.100450 3.734171 4.266219 13 H 4.325217 3.722254 4.269597 4.750109 5.112893 14 H 3.762931 2.478632 3.735019 3.816759 4.660210 15 H 2.123896 3.864372 3.382761 3.079151 2.478323 16 H 3.094151 3.082948 2.481681 3.942223 3.418804 11 12 13 14 15 11 H 0.000000 12 H 1.805667 0.000000 13 H 3.501723 2.953615 0.000000 14 H 2.932235 3.407691 1.814848 0.000000 15 H 3.061796 2.469575 3.444795 3.865763 0.000000 16 H 3.975848 3.517320 2.474476 3.073993 2.034292 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 -1.146933 -1.250984 0.217249 2 6 0 -1.223605 -0.027935 -0.457570 3 6 0 -1.290372 1.170953 0.201041 4 6 0 1.203356 1.244578 0.207143 5 6 0 1.209355 0.052136 -0.462815 6 6 0 1.241468 -1.184015 0.182404 7 1 0 -1.341138 -1.278296 1.276683 8 1 0 -1.258886 -2.181285 -0.313444 9 1 0 1.483347 -1.228432 1.232105 10 1 0 1.402085 -2.093210 -0.371366 11 1 0 1.468125 1.267982 1.253743 12 1 0 1.397966 2.172528 -0.307445 13 1 0 -1.554119 2.078089 -0.318463 14 1 0 -1.463233 1.197303 1.265717 15 1 0 0.969326 0.061947 -1.515963 16 1 0 -1.063079 -0.025028 -1.526275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427613 3.5071488 2.2885790 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4017719675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.001758 -0.000257 -0.022142 Ang= 2.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724254. 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. SCF Done: E(RHF) = -231.563118521 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014317452 0.012738922 0.019857693 2 6 0.027011498 -0.007084851 -0.037986885 3 6 0.007338313 -0.005940329 0.004071541 4 6 -0.006748662 -0.003668489 0.012064262 5 6 -0.037545489 -0.005500696 0.009100690 6 6 0.020229916 0.010282029 -0.007332455 7 1 -0.000026855 0.000133118 0.003405217 8 1 -0.003289436 0.003179227 0.000260918 9 1 0.003173077 0.001208319 0.001087035 10 1 0.002726506 0.003289509 -0.002639803 11 1 0.006819314 -0.000992471 -0.002393456 12 1 0.011430135 -0.001932813 -0.005468128 13 1 -0.008941920 -0.002033135 0.006936316 14 1 -0.001112723 -0.001329556 0.004636478 15 1 -0.012942272 -0.001434583 0.004326285 16 1 0.006196050 -0.000914200 -0.009925708 ------------------------------------------------------------------- Cartesian Forces: Max 0.037986885 RMS 0.011325611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018651962 RMS 0.007508966 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 --- -0.19912 0.00634 0.01133 0.01812 0.01923 Eigenvalues --- 0.02131 0.03664 0.04572 0.05526 0.05564 Eigenvalues --- 0.05745 0.05943 0.06370 0.07115 0.07537 Eigenvalues --- 0.07630 0.07749 0.08003 0.08202 0.08275 Eigenvalues --- 0.08733 0.09796 0.12795 0.15352 0.15755 Eigenvalues --- 0.16502 0.17678 0.31603 0.34323 0.34342 Eigenvalues --- 0.34423 0.34438 0.34442 0.34447 0.34528 Eigenvalues --- 0.34536 0.34599 0.38243 0.38902 0.40439 Eigenvalues --- 0.42033 0.511991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 R1 D17 1 0.62823 -0.50139 -0.18701 -0.16670 0.16262 R13 D36 R5 R10 A1 1 -0.16236 -0.15536 0.14130 0.14117 -0.13507 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04528 -0.16670 -0.01362 -0.19912 2 R2 -0.55157 0.62823 -0.00291 0.00634 3 R3 -0.00413 0.00665 -0.02773 0.01133 4 R4 -0.00341 0.00408 0.00251 0.01812 5 R5 -0.07823 0.14130 0.00104 0.01923 6 R6 -0.00485 -0.01693 -0.00241 0.02131 7 R7 0.54018 -0.50139 -0.00057 0.03664 8 R8 -0.01018 0.00348 -0.00032 0.04572 9 R9 -0.00905 0.00151 0.01170 0.05526 10 R10 -0.06374 0.14117 -0.00270 0.05564 11 R11 -0.00855 0.00480 -0.00114 0.05745 12 R12 -0.01001 0.00513 -0.00034 0.05943 13 R13 0.03445 -0.16236 0.00032 0.06370 14 R14 -0.00506 -0.01726 -0.00319 0.07115 15 R15 -0.00370 0.00301 0.00355 0.07537 16 R16 -0.00364 0.00114 0.00565 0.07630 17 A1 0.13165 -0.13507 -0.00080 0.07749 18 A2 -0.00503 0.02504 0.00202 0.08003 19 A3 -0.02508 0.01614 0.00168 0.08202 20 A4 -0.04822 -0.00218 -0.00066 0.08275 21 A5 0.02189 0.02171 0.00080 0.08733 22 A6 -0.01136 0.00399 -0.00143 0.09796 23 A7 -0.01227 0.05914 -0.00033 0.12795 24 A8 -0.00556 -0.03039 0.01106 0.15352 25 A9 0.01104 -0.02216 -0.00011 0.15755 26 A10 -0.03357 0.08500 0.01529 0.16502 27 A11 0.05858 -0.03978 0.00355 0.17678 28 A12 0.04066 -0.02972 0.01168 0.31603 29 A13 0.01512 0.00809 -0.00584 0.34323 30 A14 -0.00591 0.05325 -0.00036 0.34342 31 A15 -0.08547 0.00939 -0.00493 0.34423 32 A16 -0.08428 0.09451 -0.00124 0.34438 33 A17 -0.03525 0.00462 0.00006 0.34442 34 A18 -0.03076 0.04424 -0.00224 0.34447 35 A19 0.02604 -0.02698 -0.00297 0.34528 36 A20 0.02624 -0.03310 -0.00015 0.34536 37 A21 0.02044 -0.01023 -0.00034 0.34599 38 A22 -0.01121 0.06037 0.00269 0.38243 39 A23 0.01043 -0.02444 0.00752 0.38902 40 A24 -0.01027 -0.02882 0.00356 0.40439 41 A25 0.16715 -0.11736 -0.00776 0.42033 42 A26 -0.00641 -0.02386 -0.05530 0.51199 43 A27 0.03980 0.01243 0.000001000.00000 44 A28 0.01377 0.02155 0.000001000.00000 45 A29 0.01666 0.00648 0.000001000.00000 46 A30 -0.10786 0.02311 0.000001000.00000 47 D1 0.03398 0.01871 0.000001000.00000 48 D2 -0.00974 0.05968 0.000001000.00000 49 D3 0.05366 -0.05800 0.000001000.00000 50 D4 0.00995 -0.01704 0.000001000.00000 51 D5 -0.06858 0.07338 0.000001000.00000 52 D6 -0.11230 0.11435 0.000001000.00000 53 D7 0.01412 -0.00326 0.000001000.00000 54 D8 0.06966 -0.01388 0.000001000.00000 55 D9 -0.03352 0.00808 0.000001000.00000 56 D10 -0.00589 0.00416 0.000001000.00000 57 D11 0.04965 -0.00647 0.000001000.00000 58 D12 -0.05354 0.01549 0.000001000.00000 59 D13 0.01155 -0.00587 0.000001000.00000 60 D14 0.06709 -0.01649 0.000001000.00000 61 D15 -0.03609 0.00547 0.000001000.00000 62 D16 -0.13987 0.10584 0.000001000.00000 63 D17 -0.13520 0.16262 0.000001000.00000 64 D18 -0.11646 -0.00360 0.000001000.00000 65 D19 -0.09428 0.06537 0.000001000.00000 66 D20 -0.08961 0.12215 0.000001000.00000 67 D21 -0.07087 -0.04407 0.000001000.00000 68 D22 0.00948 0.00043 0.000001000.00000 69 D23 0.01061 0.00116 0.000001000.00000 70 D24 0.01381 -0.00721 0.000001000.00000 71 D25 -0.04420 0.01907 0.000001000.00000 72 D26 -0.04307 0.01979 0.000001000.00000 73 D27 -0.03986 0.01143 0.000001000.00000 74 D28 0.04458 -0.01151 0.000001000.00000 75 D29 0.04571 -0.01078 0.000001000.00000 76 D30 0.04891 -0.01915 0.000001000.00000 77 D31 0.14036 -0.08110 0.000001000.00000 78 D32 0.08308 -0.04945 0.000001000.00000 79 D33 0.05409 -0.02446 0.000001000.00000 80 D34 -0.00319 0.00719 0.000001000.00000 81 D35 0.22499 -0.18701 0.000001000.00000 82 D36 0.16771 -0.15536 0.000001000.00000 83 D37 -0.01841 -0.03320 0.000001000.00000 84 D38 -0.11087 0.05985 0.000001000.00000 85 D39 0.13164 -0.08936 0.000001000.00000 86 D40 0.03613 -0.06526 0.000001000.00000 87 D41 -0.05634 0.02779 0.000001000.00000 88 D42 0.18617 -0.12143 0.000001000.00000 RFO step: Lambda0=9.266428656D-04 Lambda=-2.99434754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.06324691 RMS(Int)= 0.00298313 Iteration 2 RMS(Cart)= 0.00383943 RMS(Int)= 0.00078742 Iteration 3 RMS(Cart)= 0.00001203 RMS(Int)= 0.00078736 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64366 -0.01831 0.00000 -0.02892 -0.02865 2.61501 R2 4.51568 0.00147 0.00000 -0.05151 -0.05143 4.46425 R3 2.03605 -0.00312 0.00000 -0.00431 -0.00431 2.03174 R4 2.03497 -0.00382 0.00000 -0.00684 -0.00684 2.02814 R5 2.58800 -0.01458 0.00000 -0.00013 0.00014 2.58814 R6 2.04222 -0.00663 0.00000 -0.00279 -0.00279 2.03943 R7 4.71453 0.01405 0.00000 -0.21647 -0.21655 4.49798 R8 2.03735 -0.00386 0.00000 -0.00746 -0.00746 2.02989 R9 2.03890 -0.00361 0.00000 -0.00737 -0.00737 2.03153 R10 2.58471 -0.01220 0.00000 0.00261 0.00233 2.58704 R11 2.04057 -0.00316 0.00000 -0.00538 -0.00538 2.03519 R12 2.03860 -0.00401 0.00000 -0.00811 -0.00811 2.03049 R13 2.63575 -0.01540 0.00000 -0.02612 -0.02638 2.60937 R14 2.04128 -0.00636 0.00000 -0.00038 -0.00038 2.04090 R15 2.03736 -0.00322 0.00000 -0.00672 -0.00672 2.03063 R16 2.03450 -0.00338 0.00000 -0.00780 -0.00780 2.02671 A1 1.59404 0.01081 0.00000 0.04931 0.05126 1.64530 A2 2.07898 -0.00080 0.00000 -0.00251 -0.00212 2.07686 A3 2.10813 -0.00105 0.00000 0.00402 0.00399 2.11212 A4 1.76726 -0.01262 0.00000 -0.05134 -0.05197 1.71529 A5 1.69203 0.00281 0.00000 -0.01378 -0.01494 1.67709 A6 2.03079 0.00131 0.00000 0.00405 0.00339 2.03418 A7 2.13652 0.00633 0.00000 -0.02838 -0.02984 2.10668 A8 2.06148 -0.00398 0.00000 0.00983 0.00847 2.06995 A9 2.07198 -0.00368 0.00000 0.00389 0.00252 2.07449 A10 1.54907 0.00938 0.00000 0.07805 0.07969 1.62877 A11 2.11387 -0.00044 0.00000 -0.01126 -0.01016 2.10372 A12 2.09872 -0.00144 0.00000 -0.01211 -0.01193 2.08679 A13 1.79351 -0.00102 0.00000 -0.05463 -0.05549 1.73801 A14 1.72846 -0.01296 0.00000 -0.03178 -0.03182 1.69663 A15 1.99956 0.00342 0.00000 0.02469 0.02345 2.02301 A16 1.54825 0.00743 0.00000 0.07149 0.07216 1.62041 A17 1.82151 -0.01509 0.00000 -0.08378 -0.08418 1.73734 A18 1.77679 0.00016 0.00000 -0.03741 -0.03855 1.73824 A19 2.08583 -0.00017 0.00000 -0.00224 -0.00053 2.08531 A20 2.11237 -0.00070 0.00000 0.00373 0.00404 2.11640 A21 1.98172 0.00411 0.00000 0.02039 0.01745 1.99917 A22 2.14859 0.00544 0.00000 -0.02153 -0.02181 2.12678 A23 2.05857 -0.00267 0.00000 0.01071 0.00973 2.06830 A24 2.05350 -0.00424 0.00000 -0.00240 -0.00315 2.05035 A25 1.57937 0.01089 0.00000 0.03503 0.03634 1.61571 A26 1.78123 -0.01245 0.00000 -0.05294 -0.05348 1.72775 A27 1.70414 0.00211 0.00000 -0.02558 -0.02600 1.67814 A28 2.08527 -0.00080 0.00000 -0.00289 -0.00251 2.08276 A29 2.11057 -0.00170 0.00000 -0.00878 -0.00888 2.10169 A30 2.01811 0.00206 0.00000 0.02750 0.02643 2.04453 D1 -1.59301 0.01753 0.00000 0.12567 0.12533 -1.46769 D2 1.37226 0.00833 0.00000 0.02922 0.02924 1.40150 D3 0.21650 0.00907 0.00000 0.09448 0.09456 0.31106 D4 -3.10141 -0.00013 0.00000 -0.00197 -0.00153 -3.10294 D5 2.96409 0.00781 0.00000 0.11141 0.11079 3.07488 D6 -0.35382 -0.00139 0.00000 0.01496 0.01470 -0.33912 D7 0.02310 -0.00045 0.00000 -0.00589 -0.00632 0.01677 D8 2.12331 -0.00020 0.00000 -0.00718 -0.00798 2.11533 D9 -2.09422 -0.00069 0.00000 -0.00034 -0.00034 -2.09455 D10 -2.07234 -0.00047 0.00000 -0.00802 -0.00767 -2.08001 D11 0.02787 -0.00022 0.00000 -0.00930 -0.00932 0.01855 D12 2.09353 -0.00071 0.00000 -0.00247 -0.00168 2.09185 D13 2.13911 0.00046 0.00000 0.00450 0.00423 2.14334 D14 -2.04386 0.00071 0.00000 0.00322 0.00258 -2.04128 D15 0.02180 0.00022 0.00000 0.01006 0.01022 0.03202 D16 1.54885 -0.01774 0.00000 -0.10029 -0.09946 1.44939 D17 -2.91607 -0.01320 0.00000 -0.11779 -0.11711 -3.03318 D18 -0.19189 -0.00810 0.00000 -0.10837 -0.10792 -0.29980 D19 -1.41541 -0.00846 0.00000 -0.00383 -0.00369 -1.41910 D20 0.40285 -0.00393 0.00000 -0.02133 -0.02134 0.38151 D21 3.12704 0.00117 0.00000 -0.01191 -0.01215 3.11489 D22 0.01008 0.00063 0.00000 -0.01048 -0.01082 -0.00074 D23 -2.08757 0.00055 0.00000 -0.01810 -0.01679 -2.10437 D24 2.13011 0.00164 0.00000 0.00608 0.00485 2.13496 D25 -2.11351 -0.00117 0.00000 -0.01235 -0.01180 -2.12531 D26 2.07202 -0.00125 0.00000 -0.01997 -0.01778 2.05425 D27 0.00653 -0.00016 0.00000 0.00421 0.00387 0.01039 D28 2.11227 -0.00011 0.00000 -0.01154 -0.01224 2.10003 D29 0.01462 -0.00019 0.00000 -0.01916 -0.01822 -0.00360 D30 -2.05088 0.00090 0.00000 0.00502 0.00343 -2.04745 D31 -1.58310 0.01865 0.00000 0.09677 0.09642 -1.48667 D32 1.32644 0.01058 0.00000 0.02963 0.02929 1.35573 D33 0.26358 0.00550 0.00000 0.04111 0.04106 0.30464 D34 -3.11007 -0.00258 0.00000 -0.02603 -0.02608 -3.13615 D35 2.90215 0.01400 0.00000 0.09644 0.09626 2.99841 D36 -0.47149 0.00593 0.00000 0.02931 0.02912 -0.44237 D37 1.58062 -0.01649 0.00000 -0.10563 -0.10540 1.47522 D38 -0.23750 -0.00831 0.00000 -0.06435 -0.06428 -0.30178 D39 -2.97096 -0.00758 0.00000 -0.11519 -0.11489 -3.08585 D40 -1.32955 -0.00863 0.00000 -0.04032 -0.04056 -1.37011 D41 3.13552 -0.00045 0.00000 0.00096 0.00056 3.13608 D42 0.40206 0.00028 0.00000 -0.04988 -0.05005 0.35201 Item Value Threshold Converged? Maximum Force 0.018652 0.000450 NO RMS Force 0.007509 0.000300 NO Maximum Displacement 0.208816 0.001800 NO RMS Displacement 0.064716 0.001200 NO Predicted change in Energy=-1.601184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148536 -2.471376 -0.180753 2 6 0 1.473364 -1.170321 0.160794 3 6 0 0.926892 -0.112440 -0.515975 4 6 0 -1.072399 -0.140558 0.775357 5 6 0 -0.650016 -1.200848 1.531367 6 6 0 -0.824819 -2.506535 1.117499 7 1 0 0.705287 -2.662844 -1.141387 8 1 0 1.619276 -3.304610 0.305021 9 1 0 -1.533993 -2.721656 0.339370 10 1 0 -0.531257 -3.320810 1.750747 11 1 0 -1.790423 -0.302819 -0.010769 12 1 0 -1.051052 0.862373 1.160321 13 1 0 1.254473 0.890925 -0.316497 14 1 0 0.470126 -0.275466 -1.475403 15 1 0 0.066471 -1.019411 2.318847 16 1 0 1.951069 -0.989713 1.111526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383804 0.000000 3 C 2.392923 1.369584 0.000000 4 C 3.358484 2.814074 2.380230 0.000000 5 C 2.789335 2.527478 2.804083 1.369005 0.000000 6 C 2.362377 2.825314 3.386506 2.403373 1.380819 7 H 1.075150 2.124440 2.635301 3.632630 3.334351 8 H 1.073243 2.144128 3.367994 4.180617 3.328577 9 H 2.743927 3.388618 3.687219 2.658048 2.124884 10 H 2.697023 3.342314 4.190211 3.370196 2.134589 11 H 3.656366 3.381464 2.770429 1.076978 2.117822 12 H 4.213140 3.391692 2.769926 1.074488 2.134335 13 H 3.366707 2.127076 1.074170 2.769555 3.378934 14 H 2.637874 2.117638 1.075041 2.731942 3.339419 15 H 3.086595 2.580565 3.098247 2.109922 1.079999 16 H 2.123528 1.079219 2.113601 3.158392 2.643197 6 7 8 9 10 6 C 0.000000 7 H 2.732805 0.000000 8 H 2.696413 1.827384 0.000000 9 H 1.074565 2.685234 3.206887 0.000000 10 H 1.072486 3.213472 2.591366 1.832062 0.000000 11 H 2.657394 3.616156 4.553736 2.457464 3.714392 12 H 3.376767 4.561770 5.022543 3.708431 4.256502 13 H 4.233501 3.689352 4.256980 4.610471 5.020063 14 H 3.657553 2.422074 3.696778 3.646059 4.548069 15 H 2.109307 3.883578 3.418894 3.062263 2.444679 16 H 3.163280 3.070335 2.473719 3.967558 3.464759 11 12 13 14 15 11 H 0.000000 12 H 1.809915 0.000000 13 H 3.284796 2.738111 0.000000 14 H 2.693693 3.248954 1.821738 0.000000 15 H 3.064094 2.476318 3.464934 3.887508 0.000000 16 H 3.966123 3.527795 2.461970 3.065215 2.238351 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 -1.130192 -1.232754 0.215121 2 6 0 -1.273066 -0.036116 -0.464995 3 6 0 -1.230864 1.158027 0.204335 4 6 0 1.148125 1.234724 0.199692 5 6 0 1.253113 0.044798 -0.469060 6 6 0 1.231164 -1.167203 0.192176 7 1 0 -1.274320 -1.247146 1.280470 8 1 0 -1.222956 -2.172847 -0.294260 9 1 0 1.410196 -1.192290 1.251425 10 1 0 1.366293 -2.083388 -0.348721 11 1 0 1.327887 1.263775 1.261164 12 1 0 1.296083 2.172298 -0.303882 13 1 0 -1.440420 2.078552 -0.308071 14 1 0 -1.364266 1.173238 1.270959 15 1 0 1.074534 0.034654 -1.534144 16 1 0 -1.162707 -0.035704 -1.538556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5093156 3.5683657 2.3391347 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9254613091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002140 0.000430 -0.000472 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724384. 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. SCF Done: E(RHF) = -231.579485104 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005153015 0.006759934 0.015005034 2 6 0.013289930 -0.011511359 -0.024475581 3 6 -0.002118313 0.004258298 0.008394482 4 6 0.003477766 0.004817524 0.000242142 5 6 -0.024111012 -0.009226220 0.005099897 6 6 0.016821804 0.008531298 -0.001993084 7 1 -0.000719226 -0.001147433 0.001923948 8 1 -0.001226669 0.000549953 0.000121262 9 1 0.001338368 -0.001527885 0.000329799 10 1 0.000222587 -0.000529108 -0.001522022 11 1 0.003223152 -0.000579507 -0.000682403 12 1 0.006401452 -0.000591890 -0.001965357 13 1 -0.004602337 -0.000077529 0.002367343 14 1 -0.001186229 0.000519524 0.001605730 15 1 -0.010564524 0.000311150 0.002985327 16 1 0.004906268 -0.000556751 -0.007436517 ------------------------------------------------------------------- Cartesian Forces: Max 0.024475581 RMS 0.007483605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013079364 RMS 0.004880307 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 --- -0.19972 0.00621 0.00943 0.01750 0.01962 Eigenvalues --- 0.02409 0.03869 0.04781 0.05443 0.05799 Eigenvalues --- 0.05846 0.06109 0.06597 0.06917 0.07479 Eigenvalues --- 0.07705 0.07815 0.07841 0.08292 0.08576 Eigenvalues --- 0.08924 0.09386 0.13483 0.15125 0.15393 Eigenvalues --- 0.16537 0.17901 0.31387 0.34333 0.34342 Eigenvalues --- 0.34427 0.34438 0.34442 0.34450 0.34535 Eigenvalues --- 0.34536 0.34599 0.38230 0.38849 0.40385 Eigenvalues --- 0.42007 0.506851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 R1 R13 1 0.62555 -0.51312 -0.18074 -0.16682 -0.16231 D17 D36 R5 R10 A1 1 0.15479 -0.15301 0.14370 0.14335 -0.13332 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03869 -0.16682 -0.00146 -0.19972 2 R2 -0.56259 0.62555 -0.00080 0.00621 3 R3 -0.00515 0.00660 -0.02430 0.00943 4 R4 -0.00502 0.00423 0.00038 0.01750 5 R5 -0.07687 0.14370 0.00073 0.01962 6 R6 -0.00551 -0.01731 -0.00798 0.02409 7 R7 0.48954 -0.51312 0.00049 0.03869 8 R8 -0.01192 0.00357 -0.00032 0.04781 9 R9 -0.01077 0.00158 -0.00178 0.05443 10 R10 -0.06468 0.14335 -0.00679 0.05799 11 R11 -0.00981 0.00456 0.00494 0.05846 12 R12 -0.01189 0.00517 -0.00100 0.06109 13 R13 0.02802 -0.16231 0.00131 0.06597 14 R14 -0.00517 -0.01774 -0.00227 0.06917 15 R15 -0.00528 0.00311 -0.00054 0.07479 16 R16 -0.00547 0.00141 0.00205 0.07705 17 A1 0.14689 -0.13332 0.00025 0.07815 18 A2 -0.00391 0.02377 0.00072 0.07841 19 A3 -0.02427 0.01618 0.00072 0.08292 20 A4 -0.05971 -0.00665 0.00070 0.08576 21 A5 0.01435 0.02395 0.00103 0.08924 22 A6 -0.01068 0.00366 -0.00088 0.09386 23 A7 -0.02427 0.05956 0.00037 0.13483 24 A8 -0.00281 -0.02847 0.00455 0.15125 25 A9 0.01115 -0.02172 0.00041 0.15393 26 A10 -0.01432 0.08321 0.00916 0.16537 27 A11 0.05440 -0.03810 0.00221 0.17901 28 A12 0.03846 -0.03094 0.01288 0.31387 29 A13 0.00044 0.01148 -0.00131 0.34333 30 A14 -0.01481 0.05228 -0.00019 0.34342 31 A15 -0.08018 0.01022 -0.00164 0.34427 32 A16 -0.06401 0.09267 0.00057 0.34438 33 A17 -0.05553 0.00139 -0.00012 0.34442 34 A18 -0.04149 0.04651 -0.00072 0.34450 35 A19 0.02259 -0.02329 -0.00057 0.34535 36 A20 0.02715 -0.03201 0.00002 0.34536 37 A21 0.01945 -0.00627 -0.00003 0.34599 38 A22 -0.01965 0.06038 0.00958 0.38230 39 A23 0.01260 -0.02445 0.00930 0.38849 40 A24 -0.01135 -0.02743 0.00789 0.40385 41 A25 0.17441 -0.11560 -0.00709 0.42007 42 A26 -0.01753 -0.02744 -0.02786 0.50685 43 A27 0.03527 0.01333 0.000001000.00000 44 A28 0.01791 0.01833 0.000001000.00000 45 A29 0.01445 0.00599 0.000001000.00000 46 A30 -0.09910 0.02128 0.000001000.00000 47 D1 0.05930 0.02767 0.000001000.00000 48 D2 -0.00504 0.06292 0.000001000.00000 49 D3 0.07483 -0.05307 0.000001000.00000 50 D4 0.01049 -0.01782 0.000001000.00000 51 D5 -0.04478 0.07954 0.000001000.00000 52 D6 -0.10912 0.11479 0.000001000.00000 53 D7 0.01057 -0.00184 0.000001000.00000 54 D8 0.06287 -0.01127 0.000001000.00000 55 D9 -0.03482 0.00818 0.000001000.00000 56 D10 -0.00631 0.00314 0.000001000.00000 57 D11 0.04599 -0.00629 0.000001000.00000 58 D12 -0.05170 0.01316 0.000001000.00000 59 D13 0.01335 -0.00462 0.000001000.00000 60 D14 0.06565 -0.01404 0.000001000.00000 61 D15 -0.03204 0.00540 0.000001000.00000 62 D16 -0.16233 0.09727 0.000001000.00000 63 D17 -0.15993 0.15479 0.000001000.00000 64 D18 -0.14294 -0.00726 0.000001000.00000 65 D19 -0.09566 0.06292 0.000001000.00000 66 D20 -0.09326 0.12045 0.000001000.00000 67 D21 -0.07627 -0.04161 0.000001000.00000 68 D22 0.00711 -0.00247 0.000001000.00000 69 D23 0.00701 0.00041 0.000001000.00000 70 D24 0.01331 -0.00619 0.000001000.00000 71 D25 -0.04557 0.01524 0.000001000.00000 72 D26 -0.04567 0.01812 0.000001000.00000 73 D27 -0.03937 0.01152 0.000001000.00000 74 D28 0.04157 -0.01155 0.000001000.00000 75 D29 0.04147 -0.00866 0.000001000.00000 76 D30 0.04777 -0.01527 0.000001000.00000 77 D31 0.16194 -0.07292 0.000001000.00000 78 D32 0.08915 -0.04519 0.000001000.00000 79 D33 0.06360 -0.02072 0.000001000.00000 80 D34 -0.00918 0.00701 0.000001000.00000 81 D35 0.24654 -0.18074 0.000001000.00000 82 D36 0.17376 -0.15301 0.000001000.00000 83 D37 -0.04147 -0.04043 0.000001000.00000 84 D38 -0.12585 0.05582 0.000001000.00000 85 D39 0.10643 -0.09351 0.000001000.00000 86 D40 0.02666 -0.06817 0.000001000.00000 87 D41 -0.05772 0.02808 0.000001000.00000 88 D42 0.17457 -0.12125 0.000001000.00000 RFO step: Lambda0=1.069734233D-05 Lambda=-2.35880199D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.06115961 RMS(Int)= 0.00240377 Iteration 2 RMS(Cart)= 0.00356185 RMS(Int)= 0.00044844 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00044842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61501 -0.00877 0.00000 -0.00598 -0.00595 2.60906 R2 4.46425 0.00138 0.00000 -0.12197 -0.12170 4.34254 R3 2.03174 -0.00122 0.00000 -0.00142 -0.00142 2.03032 R4 2.02814 -0.00091 0.00000 -0.00064 -0.00064 2.02749 R5 2.58814 0.00100 0.00000 0.02152 0.02150 2.60964 R6 2.03943 -0.00447 0.00000 -0.00229 -0.00229 2.03713 R7 4.49798 0.00264 0.00000 -0.21494 -0.21520 4.28278 R8 2.02989 -0.00104 0.00000 -0.00115 -0.00115 2.02874 R9 2.03153 -0.00101 0.00000 -0.00134 -0.00134 2.03020 R10 2.58704 0.00007 0.00000 0.01589 0.01585 2.60289 R11 2.03519 -0.00156 0.00000 -0.00324 -0.00324 2.03195 R12 2.03049 -0.00113 0.00000 -0.00191 -0.00191 2.02858 R13 2.60937 -0.00689 0.00000 -0.00336 -0.00334 2.60603 R14 2.04090 -0.00478 0.00000 -0.00205 -0.00205 2.03885 R15 2.03063 -0.00082 0.00000 -0.00106 -0.00106 2.02958 R16 2.02671 -0.00044 0.00000 -0.00001 -0.00001 2.02669 A1 1.64530 0.00601 0.00000 0.04665 0.04639 1.69169 A2 2.07686 0.00025 0.00000 0.00129 0.00202 2.07888 A3 2.11212 -0.00048 0.00000 0.00537 0.00491 2.11703 A4 1.71529 -0.00929 0.00000 -0.05683 -0.05675 1.65854 A5 1.67709 0.00337 0.00000 0.00536 0.00498 1.68207 A6 2.03418 0.00008 0.00000 -0.00555 -0.00585 2.02833 A7 2.10668 0.00802 0.00000 0.00041 -0.00030 2.10638 A8 2.06995 -0.00466 0.00000 -0.00327 -0.00370 2.06625 A9 2.07449 -0.00452 0.00000 -0.01039 -0.01066 2.06383 A10 1.62877 0.00664 0.00000 0.06658 0.06598 1.69475 A11 2.10372 0.00051 0.00000 0.00381 0.00423 2.10795 A12 2.08679 -0.00061 0.00000 -0.00684 -0.00607 2.08071 A13 1.73801 0.00052 0.00000 -0.02904 -0.02905 1.70896 A14 1.69663 -0.00921 0.00000 -0.04206 -0.04205 1.65459 A15 2.02301 0.00077 0.00000 0.00382 0.00275 2.02576 A16 1.62041 0.00599 0.00000 0.06265 0.06212 1.68253 A17 1.73734 -0.01030 0.00000 -0.06753 -0.06765 1.66969 A18 1.73824 0.00102 0.00000 -0.02229 -0.02224 1.71600 A19 2.08531 0.00015 0.00000 -0.00109 0.00020 2.08550 A20 2.11640 -0.00110 0.00000 -0.00031 -0.00017 2.11624 A21 1.99917 0.00214 0.00000 0.01134 0.00980 2.00898 A22 2.12678 0.00691 0.00000 -0.00274 -0.00292 2.12386 A23 2.06830 -0.00463 0.00000 -0.00833 -0.00853 2.05977 A24 2.05035 -0.00338 0.00000 0.00093 0.00059 2.05094 A25 1.61571 0.00738 0.00000 0.04683 0.04669 1.66240 A26 1.72775 -0.00922 0.00000 -0.05468 -0.05465 1.67310 A27 1.67814 0.00273 0.00000 -0.00057 -0.00081 1.67733 A28 2.08276 0.00037 0.00000 0.00140 0.00219 2.08495 A29 2.10169 -0.00042 0.00000 0.00178 0.00143 2.10312 A30 2.04453 -0.00032 0.00000 -0.00060 -0.00106 2.04347 D1 -1.46769 0.01277 0.00000 0.10983 0.10985 -1.35784 D2 1.40150 0.00723 0.00000 0.05316 0.05303 1.45454 D3 0.31106 0.00555 0.00000 0.07134 0.07141 0.38246 D4 -3.10294 0.00001 0.00000 0.01467 0.01459 -3.08835 D5 3.07488 0.00513 0.00000 0.07349 0.07346 -3.13485 D6 -0.33912 -0.00041 0.00000 0.01682 0.01664 -0.32248 D7 0.01677 -0.00041 0.00000 -0.00581 -0.00596 0.01081 D8 2.11533 0.00019 0.00000 -0.00246 -0.00330 2.11203 D9 -2.09455 -0.00142 0.00000 -0.01470 -0.01509 -2.10965 D10 -2.08001 -0.00034 0.00000 -0.00730 -0.00665 -2.08666 D11 0.01855 0.00025 0.00000 -0.00395 -0.00399 0.01456 D12 2.09185 -0.00136 0.00000 -0.01619 -0.01578 2.07606 D13 2.14334 0.00066 0.00000 0.00850 0.00885 2.15219 D14 -2.04128 0.00126 0.00000 0.01185 0.01151 -2.02977 D15 0.03202 -0.00035 0.00000 -0.00039 -0.00028 0.03173 D16 1.44939 -0.01221 0.00000 -0.09434 -0.09474 1.35465 D17 -3.03318 -0.00738 0.00000 -0.08656 -0.08657 -3.11975 D18 -0.29980 -0.00531 0.00000 -0.08348 -0.08343 -0.38323 D19 -1.41910 -0.00664 0.00000 -0.03862 -0.03906 -1.45817 D20 0.38151 -0.00181 0.00000 -0.03084 -0.03089 0.35062 D21 3.11489 0.00025 0.00000 -0.02777 -0.02775 3.08713 D22 -0.00074 0.00101 0.00000 0.00093 0.00076 0.00002 D23 -2.10437 0.00112 0.00000 -0.00143 -0.00036 -2.10472 D24 2.13496 0.00143 0.00000 0.01142 0.01106 2.14602 D25 -2.12531 -0.00116 0.00000 -0.01358 -0.01345 -2.13876 D26 2.05425 -0.00105 0.00000 -0.01594 -0.01457 2.03968 D27 0.01039 -0.00074 0.00000 -0.00309 -0.00315 0.00724 D28 2.10003 0.00029 0.00000 0.00004 -0.00090 2.09912 D29 -0.00360 0.00040 0.00000 -0.00232 -0.00202 -0.00562 D30 -2.04745 0.00071 0.00000 0.01054 0.00940 -2.03806 D31 -1.48667 0.01308 0.00000 0.09487 0.09515 -1.39153 D32 1.35573 0.00821 0.00000 0.05583 0.05611 1.41184 D33 0.30464 0.00467 0.00000 0.05317 0.05318 0.35781 D34 -3.13615 -0.00020 0.00000 0.01413 0.01414 -3.12200 D35 2.99841 0.00828 0.00000 0.08160 0.08172 3.08013 D36 -0.44237 0.00341 0.00000 0.04255 0.04269 -0.39968 D37 1.47522 -0.01218 0.00000 -0.09957 -0.09957 1.37565 D38 -0.30178 -0.00587 0.00000 -0.06377 -0.06387 -0.36564 D39 -3.08585 -0.00462 0.00000 -0.07187 -0.07191 3.12543 D40 -1.37011 -0.00713 0.00000 -0.05940 -0.05924 -1.42935 D41 3.13608 -0.00081 0.00000 -0.02361 -0.02353 3.11254 D42 0.35201 0.00043 0.00000 -0.03170 -0.03157 0.32044 Item Value Threshold Converged? Maximum Force 0.013079 0.000450 NO RMS Force 0.004880 0.000300 NO Maximum Displacement 0.191570 0.001800 NO RMS Displacement 0.062056 0.001200 NO Predicted change in Energy=-1.183739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126215 -2.474255 -0.157086 2 6 0 1.496364 -1.176821 0.135952 3 6 0 0.876095 -0.109925 -0.483766 4 6 0 -1.024704 -0.135563 0.750191 5 6 0 -0.676981 -1.204895 1.545696 6 6 0 -0.795126 -2.505651 1.103131 7 1 0 0.631272 -2.678919 -1.088470 8 1 0 1.597257 -3.310170 0.323005 9 1 0 -1.457617 -2.727981 0.287555 10 1 0 -0.504843 -3.323499 1.733268 11 1 0 -1.689048 -0.288386 -0.081361 12 1 0 -0.982913 0.871057 1.120761 13 1 0 1.176357 0.898773 -0.271851 14 1 0 0.376431 -0.266559 -1.421848 15 1 0 -0.023682 -1.021257 2.384466 16 1 0 2.036461 -0.992059 1.050420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380657 0.000000 3 C 2.399861 1.380961 0.000000 4 C 3.304403 2.795942 2.266350 0.000000 5 C 2.786083 2.590675 2.780238 1.377393 0.000000 6 C 2.297974 2.819956 3.324263 2.407195 1.379053 7 H 1.074398 2.122237 2.650535 3.548464 3.289848 8 H 1.072904 2.143908 3.378242 4.139480 3.331563 9 H 2.634060 3.339923 3.591012 2.668722 2.124170 10 H 2.637234 3.341328 4.141170 3.376334 2.133845 11 H 3.565033 3.314120 2.602641 1.075261 2.124048 12 H 4.156010 3.363104 2.644380 1.073476 2.140967 13 H 3.375352 2.139345 1.073563 2.638009 3.341221 14 H 2.652493 2.123574 1.074334 2.588067 3.285798 15 H 3.145307 2.718558 3.141159 2.111244 1.078916 16 H 2.117433 1.078005 2.116208 3.192875 2.766472 6 7 8 9 10 6 C 0.000000 7 H 2.620639 0.000000 8 H 2.641845 1.823146 0.000000 9 H 1.074006 2.501862 3.110058 0.000000 10 H 1.072480 3.109412 2.531372 1.830985 0.000000 11 H 2.668029 3.480346 4.482688 2.478161 3.729226 12 H 3.381971 4.482034 4.977584 3.724600 4.265913 13 H 4.167424 3.709968 4.271558 4.517089 4.967344 14 H 3.572338 2.448585 3.714632 3.513459 4.480657 15 H 2.107219 3.903600 3.480832 3.060410 2.440470 16 H 3.211172 3.065110 2.468941 3.975421 3.515696 11 12 13 14 15 11 H 0.000000 12 H 1.813293 0.000000 13 H 3.107440 2.569550 0.000000 14 H 2.462435 3.099491 1.822188 0.000000 15 H 3.064449 2.469397 3.490362 3.900985 0.000000 16 H 3.956703 3.548629 2.462402 3.064989 2.454531 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 -1.103569 -1.230644 0.208491 2 6 0 -1.305251 -0.038048 -0.457283 3 6 0 -1.167448 1.168354 0.200484 4 6 0 1.097957 1.233535 0.194609 5 6 0 1.284305 0.037841 -0.463268 6 6 0 1.193597 -1.171759 0.192800 7 1 0 -1.189880 -1.252643 1.279190 8 1 0 -1.202018 -2.173265 -0.294395 9 1 0 1.311435 -1.204046 1.259834 10 1 0 1.327617 -2.092075 -0.341306 11 1 0 1.205835 1.271861 1.263758 12 1 0 1.225024 2.172488 -0.309943 13 1 0 -1.343385 2.095922 -0.310594 14 1 0 -1.255392 1.195052 1.270880 15 1 0 1.188377 0.030354 -1.537884 16 1 0 -1.265162 -0.039320 -1.534541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4956612 3.6832274 2.3796249 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9730217512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000804 0.000482 0.001816 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724571. 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. SCF Done: E(RHF) = -231.590855425 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401776 0.008401778 0.009746239 2 6 0.006081721 -0.008638207 -0.019959279 3 6 -0.006061366 0.000117918 0.012161600 4 6 0.010828042 0.002442829 -0.003804835 5 6 -0.019770522 -0.009562004 0.001537352 6 6 0.011974738 0.010768339 0.001770343 7 1 -0.000319011 -0.001006493 0.000869785 8 1 0.000271568 0.000791921 -0.000193526 9 1 0.000487545 -0.001544046 0.000511501 10 1 -0.001168175 -0.000396591 -0.000652556 11 1 -0.000072159 -0.000353961 0.000854488 12 1 0.002207338 -0.000852465 0.000376042 13 1 -0.000412354 -0.000712547 -0.000030469 14 1 0.000435855 0.000850477 0.000058946 15 1 -0.007747402 0.000159286 0.001993600 16 1 0.003665959 -0.000466234 -0.005239235 ------------------------------------------------------------------- Cartesian Forces: Max 0.019959279 RMS 0.006234963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009696322 RMS 0.003638500 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 --- -0.19955 0.00616 0.01482 0.01681 0.01983 Eigenvalues --- 0.02393 0.04011 0.04991 0.05283 0.05843 Eigenvalues --- 0.06161 0.06288 0.06615 0.06742 0.07219 Eigenvalues --- 0.07850 0.07912 0.07959 0.08430 0.08837 Eigenvalues --- 0.08953 0.09096 0.14186 0.14984 0.15150 Eigenvalues --- 0.16677 0.18309 0.31200 0.34333 0.34343 Eigenvalues --- 0.34428 0.34438 0.34442 0.34450 0.34535 Eigenvalues --- 0.34536 0.34599 0.38161 0.38770 0.40383 Eigenvalues --- 0.41990 0.506751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 R1 R13 1 0.61496 -0.53872 -0.16989 -0.16625 -0.16184 D36 R5 R10 D17 A1 1 -0.14722 0.14512 0.14416 0.14381 -0.12862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03626 -0.16625 0.00451 -0.19955 2 R2 -0.57557 0.61496 -0.00059 0.00616 3 R3 -0.00524 0.00657 -0.01841 0.01482 4 R4 -0.00493 0.00426 0.00282 0.01681 5 R5 -0.06932 0.14512 -0.00055 0.01983 6 R6 -0.00581 -0.01730 -0.00515 0.02393 7 R7 0.43058 -0.53872 0.00085 0.04011 8 R8 -0.01176 0.00355 -0.00017 0.04991 9 R9 -0.01070 0.00155 -0.00078 0.05283 10 R10 -0.05965 0.14416 -0.00088 0.05843 11 R11 -0.01019 0.00437 -0.00060 0.06161 12 R12 -0.01192 0.00508 -0.00529 0.06288 13 R13 0.02685 -0.16184 0.00069 0.06615 14 R14 -0.00543 -0.01769 0.00203 0.06742 15 R15 -0.00528 0.00309 -0.00017 0.07219 16 R16 -0.00523 0.00147 0.00030 0.07850 17 A1 0.15244 -0.12862 0.00031 0.07912 18 A2 -0.00038 0.02201 -0.00002 0.07959 19 A3 -0.02485 0.01802 0.00024 0.08430 20 A4 -0.07026 -0.01082 -0.00035 0.08837 21 A5 0.01442 0.02395 0.00047 0.08953 22 A6 -0.01214 0.00319 0.00087 0.09096 23 A7 -0.02736 0.05722 -0.00005 0.14186 24 A8 -0.00274 -0.02688 0.00320 0.14984 25 A9 0.00792 -0.02068 0.00055 0.15150 26 A10 0.00047 0.08542 0.00836 0.16677 27 A11 0.05457 -0.03724 0.00145 0.18309 28 A12 0.03741 -0.03148 0.00762 0.31200 29 A13 -0.00419 0.01241 -0.00069 0.34333 30 A14 -0.02030 0.04895 -0.00025 0.34343 31 A15 -0.08342 0.01091 -0.00054 0.34428 32 A16 -0.04848 0.09314 -0.00023 0.34438 33 A17 -0.06792 -0.00398 0.00007 0.34442 34 A18 -0.04672 0.04776 -0.00044 0.34450 35 A19 0.02102 -0.02107 -0.00027 0.34535 36 A20 0.02756 -0.03162 -0.00017 0.34536 37 A21 0.01681 -0.00360 0.00013 0.34599 38 A22 -0.02190 0.05756 0.00388 0.38161 39 A23 0.01000 -0.02340 0.00504 0.38770 40 A24 -0.01083 -0.02578 0.00354 0.40383 41 A25 0.17917 -0.11156 -0.00597 0.41990 42 A26 -0.02794 -0.03093 -0.02244 0.50675 43 A27 0.03710 0.01326 0.000001000.00000 44 A28 0.02264 0.01651 0.000001000.00000 45 A29 0.01211 0.00770 0.000001000.00000 46 A30 -0.10018 0.02046 0.000001000.00000 47 D1 0.08085 0.03705 0.000001000.00000 48 D2 0.00677 0.06577 0.000001000.00000 49 D3 0.08819 -0.04609 0.000001000.00000 50 D4 0.01410 -0.01737 0.000001000.00000 51 D5 -0.02872 0.08701 0.000001000.00000 52 D6 -0.10281 0.11573 0.000001000.00000 53 D7 0.00846 -0.00129 0.000001000.00000 54 D8 0.05785 -0.00891 0.000001000.00000 55 D9 -0.04287 0.00883 0.000001000.00000 56 D10 -0.00397 0.00046 0.000001000.00000 57 D11 0.04542 -0.00715 0.000001000.00000 58 D12 -0.05530 0.01058 0.000001000.00000 59 D13 0.01813 -0.00468 0.000001000.00000 60 D14 0.06752 -0.01229 0.000001000.00000 61 D15 -0.03320 0.00544 0.000001000.00000 62 D16 -0.17696 0.08420 0.000001000.00000 63 D17 -0.16679 0.14381 0.000001000.00000 64 D18 -0.16180 -0.01621 0.000001000.00000 65 D19 -0.10102 0.05668 0.000001000.00000 66 D20 -0.09085 0.11629 0.000001000.00000 67 D21 -0.08586 -0.04373 0.000001000.00000 68 D22 0.00779 -0.00464 0.000001000.00000 69 D23 0.00794 0.00074 0.000001000.00000 70 D24 0.01369 -0.00348 0.000001000.00000 71 D25 -0.04792 0.01016 0.000001000.00000 72 D26 -0.04777 0.01554 0.000001000.00000 73 D27 -0.04202 0.01132 0.000001000.00000 74 D28 0.04217 -0.01282 0.000001000.00000 75 D29 0.04232 -0.00745 0.000001000.00000 76 D30 0.04807 -0.01167 0.000001000.00000 77 D31 0.17608 -0.06021 0.000001000.00000 78 D32 0.09771 -0.03755 0.000001000.00000 79 D33 0.07237 -0.01400 0.000001000.00000 80 D34 -0.00599 0.00866 0.000001000.00000 81 D35 0.25644 -0.16989 0.000001000.00000 82 D36 0.17808 -0.14722 0.000001000.00000 83 D37 -0.06276 -0.04904 0.000001000.00000 84 D38 -0.14006 0.04953 0.000001000.00000 85 D39 0.09358 -0.10052 0.000001000.00000 86 D40 0.01137 -0.07192 0.000001000.00000 87 D41 -0.06593 0.02664 0.000001000.00000 88 D42 0.16771 -0.12340 0.000001000.00000 RFO step: Lambda0=1.020793362D-04 Lambda=-1.47227853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.06003064 RMS(Int)= 0.00227319 Iteration 2 RMS(Cart)= 0.00332742 RMS(Int)= 0.00046311 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00046306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60906 -0.00970 0.00000 -0.01220 -0.01227 2.59679 R2 4.34254 0.00414 0.00000 -0.15267 -0.15248 4.19006 R3 2.03032 -0.00042 0.00000 -0.00033 -0.00033 2.02998 R4 2.02749 -0.00058 0.00000 -0.00120 -0.00120 2.02629 R5 2.60964 -0.00237 0.00000 0.00145 0.00138 2.61101 R6 2.03713 -0.00269 0.00000 0.00134 0.00134 2.03847 R7 4.28278 0.00000 0.00000 -0.19416 -0.19435 4.08843 R8 2.02874 -0.00079 0.00000 -0.00229 -0.00229 2.02645 R9 2.03020 -0.00038 0.00000 -0.00030 -0.00030 2.02990 R10 2.60289 -0.00102 0.00000 0.00562 0.00563 2.60853 R11 2.03195 -0.00057 0.00000 -0.00167 -0.00167 2.03028 R12 2.02858 -0.00058 0.00000 -0.00179 -0.00179 2.02679 R13 2.60603 -0.00903 0.00000 -0.01082 -0.01069 2.59534 R14 2.03885 -0.00311 0.00000 0.00056 0.00056 2.03942 R15 2.02958 -0.00037 0.00000 -0.00070 -0.00070 2.02888 R16 2.02669 -0.00040 0.00000 -0.00088 -0.00088 2.02581 A1 1.69169 0.00379 0.00000 0.05693 0.05682 1.74851 A2 2.07888 0.00044 0.00000 0.00108 0.00197 2.08085 A3 2.11703 -0.00088 0.00000 -0.00459 -0.00612 2.11092 A4 1.65854 -0.00644 0.00000 -0.05509 -0.05490 1.60364 A5 1.68207 0.00337 0.00000 0.02300 0.02266 1.70473 A6 2.02833 0.00009 0.00000 -0.00667 -0.00650 2.02183 A7 2.10638 0.00404 0.00000 -0.01679 -0.01705 2.08933 A8 2.06625 -0.00262 0.00000 0.00356 0.00281 2.06906 A9 2.06383 -0.00233 0.00000 -0.00331 -0.00388 2.05996 A10 1.69475 0.00512 0.00000 0.06762 0.06733 1.76208 A11 2.10795 -0.00054 0.00000 -0.00579 -0.00677 2.10118 A12 2.08071 -0.00025 0.00000 -0.00541 -0.00493 2.07579 A13 1.70896 0.00218 0.00000 0.00072 0.00075 1.70972 A14 1.65459 -0.00595 0.00000 -0.03323 -0.03316 1.62142 A15 2.02576 0.00015 0.00000 -0.00364 -0.00395 2.02181 A16 1.68253 0.00452 0.00000 0.06677 0.06674 1.74928 A17 1.66969 -0.00607 0.00000 -0.04601 -0.04588 1.62381 A18 1.71600 0.00228 0.00000 -0.00311 -0.00313 1.71287 A19 2.08550 -0.00002 0.00000 -0.00481 -0.00416 2.08135 A20 2.11624 -0.00151 0.00000 -0.00927 -0.00977 2.10647 A21 2.00898 0.00112 0.00000 0.00552 0.00512 2.01410 A22 2.12386 0.00330 0.00000 -0.01873 -0.01940 2.10446 A23 2.05977 -0.00253 0.00000 -0.00217 -0.00248 2.05729 A24 2.05094 -0.00173 0.00000 0.00507 0.00466 2.05560 A25 1.66240 0.00486 0.00000 0.06251 0.06266 1.72506 A26 1.67310 -0.00668 0.00000 -0.05398 -0.05396 1.61914 A27 1.67733 0.00329 0.00000 0.02172 0.02113 1.69845 A28 2.08495 0.00062 0.00000 0.00084 0.00162 2.08657 A29 2.10312 -0.00057 0.00000 -0.00125 -0.00281 2.10031 A30 2.04347 -0.00062 0.00000 -0.01055 -0.01042 2.03305 D1 -1.35784 0.00923 0.00000 0.11302 0.11280 -1.24503 D2 1.45454 0.00567 0.00000 0.05605 0.05576 1.51030 D3 0.38246 0.00403 0.00000 0.08240 0.08245 0.46492 D4 -3.08835 0.00047 0.00000 0.02543 0.02542 -3.06293 D5 -3.13485 0.00296 0.00000 0.04983 0.04991 -3.08495 D6 -0.32248 -0.00060 0.00000 -0.00714 -0.00713 -0.32961 D7 0.01081 -0.00026 0.00000 -0.00498 -0.00480 0.00602 D8 2.11203 0.00010 0.00000 -0.00232 -0.00324 2.10880 D9 -2.10965 -0.00114 0.00000 -0.01882 -0.02004 -2.12969 D10 -2.08666 -0.00012 0.00000 -0.00534 -0.00427 -2.09093 D11 0.01456 0.00023 0.00000 -0.00268 -0.00271 0.01185 D12 2.07606 -0.00100 0.00000 -0.01918 -0.01951 2.05655 D13 2.15219 0.00036 0.00000 0.00727 0.00865 2.16084 D14 -2.02977 0.00072 0.00000 0.00993 0.01021 -2.01956 D15 0.03173 -0.00052 0.00000 -0.00658 -0.00660 0.02514 D16 1.35465 -0.00876 0.00000 -0.10411 -0.10421 1.25044 D17 -3.11975 -0.00302 0.00000 -0.06134 -0.06145 3.10199 D18 -0.38323 -0.00478 0.00000 -0.10391 -0.10384 -0.48707 D19 -1.45817 -0.00515 0.00000 -0.04848 -0.04871 -1.50688 D20 0.35062 0.00059 0.00000 -0.00572 -0.00595 0.34467 D21 3.08713 -0.00117 0.00000 -0.04828 -0.04834 3.03879 D22 0.00002 0.00063 0.00000 -0.00072 -0.00100 -0.00099 D23 -2.10472 0.00097 0.00000 0.00077 0.00146 -2.10327 D24 2.14602 0.00070 0.00000 0.00545 0.00584 2.15187 D25 -2.13876 -0.00058 0.00000 -0.01142 -0.01221 -2.15098 D26 2.03968 -0.00023 0.00000 -0.00993 -0.00976 2.02993 D27 0.00724 -0.00051 0.00000 -0.00524 -0.00537 0.00187 D28 2.09912 0.00010 0.00000 -0.00118 -0.00198 2.09714 D29 -0.00562 0.00044 0.00000 0.00031 0.00048 -0.00514 D30 -2.03806 0.00017 0.00000 0.00500 0.00487 -2.03319 D31 -1.39153 0.00953 0.00000 0.11607 0.11590 -1.27562 D32 1.41184 0.00594 0.00000 0.06389 0.06394 1.47578 D33 0.35781 0.00512 0.00000 0.10096 0.10083 0.45865 D34 -3.12200 0.00153 0.00000 0.04878 0.04887 -3.07314 D35 3.08013 0.00425 0.00000 0.07870 0.07867 -3.12438 D36 -0.39968 0.00066 0.00000 0.02651 0.02670 -0.37298 D37 1.37565 -0.00955 0.00000 -0.11546 -0.11526 1.26039 D38 -0.36564 -0.00475 0.00000 -0.08959 -0.08965 -0.45530 D39 3.12543 -0.00280 0.00000 -0.05168 -0.05158 3.07386 D40 -1.42935 -0.00582 0.00000 -0.06222 -0.06203 -1.49138 D41 3.11254 -0.00102 0.00000 -0.03635 -0.03642 3.07612 D42 0.32044 0.00093 0.00000 0.00156 0.00165 0.32209 Item Value Threshold Converged? Maximum Force 0.009696 0.000450 NO RMS Force 0.003638 0.000300 NO Maximum Displacement 0.215171 0.001800 NO RMS Displacement 0.059969 0.001200 NO Predicted change in Energy=-8.234383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097174 -2.465713 -0.131173 2 6 0 1.521707 -1.180194 0.104481 3 6 0 0.833440 -0.118977 -0.451550 4 6 0 -0.979031 -0.140042 0.729659 5 6 0 -0.716020 -1.208567 1.563030 6 6 0 -0.757343 -2.494993 1.083843 7 1 0 0.552745 -2.681464 -1.031729 8 1 0 1.584802 -3.301019 0.331684 9 1 0 -1.372418 -2.724072 0.234194 10 1 0 -0.492162 -3.317765 1.717827 11 1 0 -1.605834 -0.286942 -0.130472 12 1 0 -0.931892 0.866119 1.098087 13 1 0 1.133290 0.889762 -0.245449 14 1 0 0.300366 -0.270241 -1.371771 15 1 0 -0.137546 -1.022413 2.454890 16 1 0 2.130257 -0.989588 0.974514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374162 0.000000 3 C 2.383143 1.381689 0.000000 4 C 3.234255 2.779651 2.163504 0.000000 5 C 2.781800 2.671253 2.765242 1.380373 0.000000 6 C 2.217285 2.807475 3.245532 2.391733 1.373397 7 H 1.074221 2.117468 2.642298 3.450746 3.242215 8 H 1.072266 2.133894 3.362053 4.089426 3.344899 9 H 2.509806 3.282735 3.481749 2.660348 2.119768 10 H 2.582786 3.350786 4.086033 3.363248 2.126685 11 H 3.471786 3.261076 2.466042 1.074377 2.123466 12 H 4.090146 3.345863 2.547191 1.072530 2.137076 13 H 3.357615 2.134956 1.072353 2.544255 3.330695 14 H 2.644632 2.121086 1.074176 2.463700 3.244465 15 H 3.208640 2.881395 3.194746 2.112604 1.079213 16 H 2.113942 1.078713 2.115032 3.232546 2.914720 6 7 8 9 10 6 C 0.000000 7 H 2.495344 0.000000 8 H 2.588641 1.818760 0.000000 9 H 1.073638 2.304480 3.014552 0.000000 10 H 1.072012 3.009446 2.497089 1.824414 0.000000 11 H 2.658945 3.347456 4.413435 2.475292 3.720532 12 H 3.365671 4.396090 4.928099 3.718850 4.252331 13 H 4.098546 3.702557 4.254362 4.423622 4.919332 14 H 3.478262 2.448125 3.706366 3.376184 4.411475 15 H 2.105329 3.922431 3.559007 3.058111 2.436730 16 H 3.258286 3.062026 2.460379 3.978095 3.584690 11 12 13 14 15 11 H 0.000000 12 H 1.814691 0.000000 13 H 2.983397 2.463864 0.000000 14 H 2.274797 2.984958 1.818783 0.000000 15 H 3.062822 2.457325 3.544470 3.924393 0.000000 16 H 3.958925 3.582690 2.452389 3.061211 2.708416 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 -1.075181 -1.213731 0.199164 2 6 0 -1.343133 -0.030980 -0.447074 3 6 0 -1.106266 1.169206 0.195198 4 6 0 1.056672 1.218456 0.190347 5 6 0 1.327475 0.027472 -0.452811 6 6 0 1.141689 -1.171766 0.190252 7 1 0 -1.105587 -1.243483 1.272543 8 1 0 -1.202572 -2.155036 -0.298301 9 1 0 1.198659 -1.212533 1.261602 10 1 0 1.293579 -2.095513 -0.332080 11 1 0 1.115042 1.261346 1.262280 12 1 0 1.186106 2.155427 -0.315274 13 1 0 -1.277101 2.098652 -0.311642 14 1 0 -1.159028 1.204054 1.267511 15 1 0 1.325611 0.025048 -1.532020 16 1 0 -1.382239 -0.029899 -1.525077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5550287 3.7769006 2.4260964 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5790639890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000091 0.000879 0.003730 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. 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. SCF Done: E(RHF) = -231.598578095 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.003766462 0.001144719 0.004763177 2 6 0.001197080 -0.006302060 -0.009357190 3 6 -0.007945518 0.005199440 0.009096207 4 6 0.011496336 0.005390705 -0.005333024 5 6 -0.009690071 -0.006446411 -0.000421932 6 6 0.005532135 0.003496852 0.004758962 7 1 0.001054141 -0.000654918 -0.000002777 8 1 0.000851815 -0.000346451 -0.000490574 9 1 -0.000612629 -0.001070406 0.000940135 10 1 -0.001580097 -0.001158555 0.000021447 11 1 -0.002468919 0.000228185 0.002003653 12 1 -0.001348081 0.000078092 0.001192842 13 1 0.001601771 0.000530204 -0.001897349 14 1 0.002081526 0.001081300 -0.001089098 15 1 -0.006231631 -0.000224790 0.000599759 16 1 0.002295681 -0.000945905 -0.004784237 ------------------------------------------------------------------- Cartesian Forces: Max 0.011496336 RMS 0.004169050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006243892 RMS 0.002423952 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 --- -0.19832 0.00605 0.01536 0.01601 0.02016 Eigenvalues --- 0.02558 0.04174 0.04978 0.05225 0.06004 Eigenvalues --- 0.06244 0.06416 0.06606 0.06754 0.06842 Eigenvalues --- 0.08019 0.08084 0.08129 0.08503 0.08732 Eigenvalues --- 0.09232 0.09331 0.14737 0.14836 0.15088 Eigenvalues --- 0.16874 0.18699 0.31045 0.34335 0.34344 Eigenvalues --- 0.34429 0.34438 0.34443 0.34451 0.34535 Eigenvalues --- 0.34537 0.34599 0.38252 0.38791 0.40391 Eigenvalues --- 0.41907 0.504771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 1 0.59805 -0.56823 -0.16650 -0.16231 -0.15679 R5 R10 D36 D17 D42 1 0.14465 0.14378 -0.14194 0.13304 -0.12252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03831 -0.16650 0.00786 -0.19832 2 R2 -0.53263 0.59805 -0.00051 0.00605 3 R3 -0.00347 0.00664 0.00784 0.01536 4 R4 -0.00322 0.00413 -0.00642 0.01601 5 R5 -0.06623 0.14465 -0.00018 0.02016 6 R6 -0.00406 -0.01683 -0.00391 0.02558 7 R7 0.36924 -0.56823 0.00039 0.04174 8 R8 -0.00955 0.00329 -0.00020 0.04978 9 R9 -0.00844 0.00160 0.00014 0.05225 10 R10 -0.04361 0.14378 -0.00031 0.06004 11 R11 -0.00822 0.00425 -0.00013 0.06244 12 R12 -0.00966 0.00488 -0.00069 0.06416 13 R13 0.02044 -0.16231 0.00039 0.06606 14 R14 -0.00390 -0.01728 0.00023 0.06754 15 R15 -0.00348 0.00309 0.00021 0.06842 16 R16 -0.00348 0.00137 0.00014 0.08019 17 A1 0.16909 -0.12190 0.00050 0.08084 18 A2 0.00378 0.02166 -0.00001 0.08129 19 A3 -0.03728 0.02072 -0.00004 0.08503 20 A4 -0.07484 -0.01653 -0.00013 0.08732 21 A5 0.01071 0.02575 0.00037 0.09232 22 A6 -0.01079 0.00341 0.00035 0.09331 23 A7 -0.02448 0.05173 0.00099 0.14737 24 A8 -0.02484 -0.02415 0.00049 0.14836 25 A9 0.01014 -0.01883 0.00049 0.15088 26 A10 0.00336 0.09007 -0.00248 0.16874 27 A11 0.07569 -0.03981 0.00032 0.18699 28 A12 0.05319 -0.03400 0.00912 0.31045 29 A13 -0.05916 0.01550 0.00022 0.34335 30 A14 0.00473 0.04578 0.00046 0.34344 31 A15 -0.11027 0.00838 0.00005 0.34429 32 A16 -0.01183 0.09612 -0.00009 0.34438 33 A17 -0.07056 -0.00769 -0.00044 0.34443 34 A18 -0.05049 0.05042 0.00030 0.34451 35 A19 0.02131 -0.02176 0.00007 0.34535 36 A20 0.01752 -0.03487 0.00041 0.34537 37 A21 0.01690 -0.00355 -0.00005 0.34599 38 A22 -0.01779 0.05153 0.00818 0.38252 39 A23 -0.01606 -0.02134 0.00806 0.38791 40 A24 -0.00508 -0.02298 0.00540 0.40391 41 A25 0.16286 -0.10514 -0.00225 0.41907 42 A26 -0.01455 -0.03589 -0.00882 0.50477 43 A27 -0.02948 0.01581 0.000001000.00000 44 A28 0.04223 0.01648 0.000001000.00000 45 A29 0.03223 0.01179 0.000001000.00000 46 A30 -0.12288 0.01988 0.000001000.00000 47 D1 0.09651 0.05016 0.000001000.00000 48 D2 -0.01291 0.07074 0.000001000.00000 49 D3 0.10933 -0.03557 0.000001000.00000 50 D4 -0.00009 -0.01499 0.000001000.00000 51 D5 -0.01697 0.09337 0.000001000.00000 52 D6 -0.12638 0.11395 0.000001000.00000 53 D7 0.00839 -0.00068 0.000001000.00000 54 D8 0.07259 -0.00684 0.000001000.00000 55 D9 -0.05818 0.00918 0.000001000.00000 56 D10 -0.00258 -0.00180 0.000001000.00000 57 D11 0.06162 -0.00796 0.000001000.00000 58 D12 -0.06915 0.00805 0.000001000.00000 59 D13 0.01974 -0.00517 0.000001000.00000 60 D14 0.08394 -0.01133 0.000001000.00000 61 D15 -0.04684 0.00469 0.000001000.00000 62 D16 -0.20016 0.06893 0.000001000.00000 63 D17 -0.24186 0.13304 0.000001000.00000 64 D18 -0.22313 -0.02861 0.000001000.00000 65 D19 -0.08372 0.04973 0.000001000.00000 66 D20 -0.12543 0.11384 0.000001000.00000 67 D21 -0.10669 -0.04781 0.000001000.00000 68 D22 0.00829 -0.00659 0.000001000.00000 69 D23 0.00529 0.00156 0.000001000.00000 70 D24 0.00772 0.00007 0.000001000.00000 71 D25 -0.05384 0.00415 0.000001000.00000 72 D26 -0.05684 0.01230 0.000001000.00000 73 D27 -0.05442 0.01081 0.000001000.00000 74 D28 0.06501 -0.01466 0.000001000.00000 75 D29 0.06201 -0.00651 0.000001000.00000 76 D30 0.06443 -0.00800 0.000001000.00000 77 D31 0.18221 -0.04363 0.000001000.00000 78 D32 0.07079 -0.02878 0.000001000.00000 79 D33 0.09783 -0.00126 0.000001000.00000 80 D34 -0.01359 0.01359 0.000001000.00000 81 D35 0.24529 -0.15679 0.000001000.00000 82 D36 0.13386 -0.14194 0.000001000.00000 83 D37 -0.09885 -0.06245 0.000001000.00000 84 D38 -0.18890 0.03837 0.000001000.00000 85 D39 -0.01988 -0.10735 0.000001000.00000 86 D40 0.01484 -0.07762 0.000001000.00000 87 D41 -0.07520 0.02320 0.000001000.00000 88 D42 0.09382 -0.12252 0.000001000.00000 RFO step: Lambda0=3.108141095D-04 Lambda=-6.13075449D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05148442 RMS(Int)= 0.00210815 Iteration 2 RMS(Cart)= 0.00276652 RMS(Int)= 0.00074810 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00074809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59679 -0.00197 0.00000 0.01459 0.01438 2.61117 R2 4.19006 0.00622 0.00000 -0.18514 -0.18505 4.00501 R3 2.02998 -0.00040 0.00000 -0.00179 -0.00179 2.02819 R4 2.02629 0.00045 0.00000 0.00237 0.00237 2.02866 R5 2.61101 0.00479 0.00000 0.01808 0.01797 2.62898 R6 2.03847 -0.00273 0.00000 -0.00176 -0.00176 2.03671 R7 4.08843 -0.00006 0.00000 -0.14551 -0.14560 3.94283 R8 2.02645 0.00058 0.00000 0.00290 0.00290 2.02936 R9 2.02990 -0.00025 0.00000 -0.00063 -0.00063 2.02927 R10 2.60853 0.00432 0.00000 0.01797 0.01804 2.62657 R11 2.03028 -0.00019 0.00000 -0.00114 -0.00114 2.02914 R12 2.02679 0.00042 0.00000 0.00184 0.00184 2.02863 R13 2.59534 -0.00188 0.00000 0.01351 0.01375 2.60910 R14 2.03942 -0.00288 0.00000 -0.00188 -0.00188 2.03753 R15 2.02888 -0.00016 0.00000 -0.00066 -0.00066 2.02822 R16 2.02581 0.00051 0.00000 0.00284 0.00284 2.02865 A1 1.74851 0.00053 0.00000 0.05040 0.04878 1.79729 A2 2.08085 0.00005 0.00000 -0.00771 -0.00758 2.07327 A3 2.11092 -0.00027 0.00000 -0.00308 -0.00532 2.10559 A4 1.60364 -0.00249 0.00000 -0.02792 -0.02729 1.57636 A5 1.70473 0.00303 0.00000 0.04008 0.04032 1.74505 A6 2.02183 -0.00024 0.00000 -0.01528 -0.01542 2.00641 A7 2.08933 0.00624 0.00000 0.00999 0.00960 2.09893 A8 2.06906 -0.00363 0.00000 -0.00876 -0.00876 2.06030 A9 2.05996 -0.00278 0.00000 -0.00870 -0.00865 2.05130 A10 1.76208 0.00170 0.00000 0.04538 0.04367 1.80575 A11 2.10118 -0.00035 0.00000 -0.00359 -0.00547 2.09570 A12 2.07579 -0.00047 0.00000 -0.00967 -0.01008 2.06571 A13 1.70972 0.00304 0.00000 0.03157 0.03212 1.74184 A14 1.62142 -0.00173 0.00000 -0.00181 -0.00129 1.62014 A15 2.02181 -0.00053 0.00000 -0.02035 -0.02108 2.00073 A16 1.74928 0.00214 0.00000 0.05160 0.05037 1.79965 A17 1.62381 -0.00173 0.00000 0.00000 0.00074 1.62454 A18 1.71287 0.00295 0.00000 0.02240 0.02285 1.73571 A19 2.08135 -0.00034 0.00000 -0.01224 -0.01321 2.06813 A20 2.10647 -0.00119 0.00000 -0.01005 -0.01140 2.09507 A21 2.01410 0.00008 0.00000 -0.01005 -0.01081 2.00328 A22 2.10446 0.00547 0.00000 0.00152 0.00062 2.10507 A23 2.05729 -0.00302 0.00000 -0.00586 -0.00559 2.05170 A24 2.05560 -0.00268 0.00000 -0.00255 -0.00219 2.05340 A25 1.72506 0.00177 0.00000 0.06302 0.06179 1.78686 A26 1.61914 -0.00304 0.00000 -0.03037 -0.02990 1.58924 A27 1.69845 0.00290 0.00000 0.04251 0.04207 1.74052 A28 2.08657 0.00021 0.00000 -0.00773 -0.00787 2.07870 A29 2.10031 -0.00016 0.00000 0.00282 -0.00017 2.10014 A30 2.03305 -0.00071 0.00000 -0.02467 -0.02482 2.00823 D1 -1.24503 0.00507 0.00000 0.09700 0.09745 -1.14759 D2 1.51030 0.00395 0.00000 0.07374 0.07381 1.58411 D3 0.46492 0.00247 0.00000 0.09193 0.09183 0.55675 D4 -3.06293 0.00135 0.00000 0.06867 0.06819 -2.99474 D5 -3.08495 0.00112 0.00000 0.01543 0.01613 -3.06882 D6 -0.32961 0.00000 0.00000 -0.00783 -0.00751 -0.33712 D7 0.00602 -0.00014 0.00000 -0.00746 -0.00704 -0.00102 D8 2.10880 -0.00030 0.00000 -0.01240 -0.01304 2.09575 D9 -2.12969 -0.00119 0.00000 -0.03747 -0.03910 -2.16879 D10 -2.09093 0.00030 0.00000 -0.00038 0.00069 -2.09024 D11 0.01185 0.00014 0.00000 -0.00533 -0.00532 0.00653 D12 2.05655 -0.00075 0.00000 -0.03040 -0.03137 2.02518 D13 2.16084 0.00065 0.00000 0.01562 0.01743 2.17827 D14 -2.01956 0.00049 0.00000 0.01067 0.01143 -2.00814 D15 0.02514 -0.00040 0.00000 -0.01440 -0.01463 0.01051 D16 1.25044 -0.00467 0.00000 -0.09627 -0.09688 1.15356 D17 3.10199 0.00002 0.00000 -0.02896 -0.02978 3.07221 D18 -0.48707 -0.00351 0.00000 -0.11826 -0.11809 -0.60516 D19 -1.50688 -0.00336 0.00000 -0.07309 -0.07331 -1.58019 D20 0.34467 0.00134 0.00000 -0.00578 -0.00621 0.33845 D21 3.03879 -0.00219 0.00000 -0.09508 -0.09452 2.94427 D22 -0.00099 0.00053 0.00000 -0.00022 -0.00049 -0.00147 D23 -2.10327 0.00095 0.00000 0.00373 0.00382 -2.09945 D24 2.15187 0.00081 0.00000 0.01107 0.01163 2.16350 D25 -2.15098 -0.00057 0.00000 -0.01993 -0.02084 -2.17182 D26 2.02993 -0.00016 0.00000 -0.01598 -0.01653 2.01339 D27 0.00187 -0.00029 0.00000 -0.00864 -0.00872 -0.00685 D28 2.09714 -0.00010 0.00000 -0.00289 -0.00331 2.09383 D29 -0.00514 0.00032 0.00000 0.00106 0.00099 -0.00414 D30 -2.03319 0.00018 0.00000 0.00840 0.00881 -2.02438 D31 -1.27562 0.00515 0.00000 0.11116 0.11128 -1.16435 D32 1.47578 0.00384 0.00000 0.09104 0.09100 1.56678 D33 0.45865 0.00429 0.00000 0.13862 0.13816 0.59681 D34 -3.07314 0.00298 0.00000 0.11850 0.11789 -2.95525 D35 -3.12438 0.00055 0.00000 0.05299 0.05355 -3.07083 D36 -0.37298 -0.00076 0.00000 0.03287 0.03328 -0.33970 D37 1.26039 -0.00543 0.00000 -0.10071 -0.10120 1.15919 D38 -0.45530 -0.00296 0.00000 -0.10073 -0.10059 -0.55589 D39 3.07386 -0.00087 0.00000 -0.00849 -0.00888 3.06498 D40 -1.49138 -0.00404 0.00000 -0.07988 -0.08018 -1.57155 D41 3.07612 -0.00157 0.00000 -0.07991 -0.07957 2.99656 D42 0.32209 0.00051 0.00000 0.01234 0.01215 0.33424 Item Value Threshold Converged? Maximum Force 0.006244 0.000450 NO RMS Force 0.002424 0.000300 NO Maximum Displacement 0.239442 0.001800 NO RMS Displacement 0.051178 0.001200 NO Predicted change in Energy=-3.637607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066551 -2.475975 -0.095625 2 6 0 1.529499 -1.184737 0.070744 3 6 0 0.802127 -0.109336 -0.429125 4 6 0 -0.942608 -0.129295 0.714900 5 6 0 -0.750363 -1.212578 1.564263 6 6 0 -0.706995 -2.498866 1.064420 7 1 0 0.500683 -2.712748 -0.976332 8 1 0 1.587560 -3.304984 0.344529 9 1 0 -1.293422 -2.742719 0.199210 10 1 0 -0.488495 -3.325576 1.713451 11 1 0 -1.573563 -0.257722 -0.144397 12 1 0 -0.909899 0.870810 1.103651 13 1 0 1.131159 0.895848 -0.243157 14 1 0 0.263859 -0.241153 -1.348924 15 1 0 -0.264253 -1.025973 2.508417 16 1 0 2.209695 -0.991105 0.884040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381773 0.000000 3 C 2.404605 1.391196 0.000000 4 C 3.193834 2.764092 2.086454 0.000000 5 C 2.766329 2.725647 2.756985 1.389920 0.000000 6 C 2.119361 2.777811 3.196557 2.406770 1.380674 7 H 1.073272 2.118879 2.677323 3.408457 3.204723 8 H 1.073518 2.138639 3.380475 4.077244 3.366274 9 H 2.393230 3.226871 3.423571 2.686817 2.121229 10 H 2.532339 3.369567 4.074376 3.379280 2.134383 11 H 3.448655 3.245710 2.397288 1.073773 2.123424 12 H 4.067627 3.353034 2.498224 1.073503 2.139655 13 H 3.375667 2.141504 1.073890 2.503857 3.354453 14 H 2.685052 2.123123 1.073843 2.393207 3.234034 15 H 3.264135 3.030677 3.256769 2.116813 1.078216 16 H 2.114559 1.077780 2.117349 3.272359 3.045275 6 7 8 9 10 6 C 0.000000 7 H 2.380945 0.000000 8 H 2.536346 1.810170 0.000000 9 H 1.073290 2.145136 2.938932 0.000000 10 H 1.073514 2.930693 2.486840 1.811231 0.000000 11 H 2.689778 3.319904 4.417867 2.524233 3.747092 12 H 3.376007 4.376981 4.924513 3.744689 4.261349 13 H 4.075861 3.735908 4.266224 4.394707 4.926663 14 H 3.444423 2.510716 3.742596 3.328614 4.411104 15 H 2.109635 3.946367 3.647672 3.055952 2.443446 16 H 3.288306 3.057083 2.456045 3.976050 3.663046 11 12 13 14 15 11 H 0.000000 12 H 1.808773 0.000000 13 H 2.942107 2.445493 0.000000 14 H 2.197107 2.937566 1.807678 0.000000 15 H 3.056456 2.447041 3.634794 3.971640 0.000000 16 H 3.988555 3.639619 2.448347 3.055296 2.959770 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 -1.039422 -1.216376 0.185063 2 6 0 -1.366515 -0.021836 -0.427621 3 6 0 -1.059200 1.188147 0.186321 4 6 0 1.027024 1.218858 0.182179 5 6 0 1.358856 0.016748 -0.431578 6 6 0 1.079739 -1.187334 0.183679 7 1 0 -1.044015 -1.265638 1.257194 8 1 0 -1.213067 -2.151835 -0.312136 9 1 0 1.101003 -1.243240 1.255300 10 1 0 1.273446 -2.113208 -0.323933 11 1 0 1.085926 1.280946 1.252536 12 1 0 1.188594 2.147289 -0.331941 13 1 0 -1.256648 2.114158 -0.320391 14 1 0 -1.110868 1.244187 1.257455 15 1 0 1.466136 0.017448 -1.504443 16 1 0 -1.493397 -0.019341 -1.497903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316205 3.8782219 2.4403300 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1405747547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000175 0.001176 0.003935 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.601753516 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.007176266 0.005363194 -0.000863660 2 6 -0.001734688 -0.003450237 -0.005607603 3 6 -0.001489363 -0.001336610 0.004920406 4 6 0.006096357 -0.000878575 0.000195799 5 6 -0.004955240 -0.003552280 -0.002501233 6 6 -0.002723750 0.004919975 0.006720739 7 1 0.002027809 -0.000272078 -0.001694365 8 1 0.001023923 0.000660698 -0.000029679 9 1 -0.002010585 -0.000108036 0.001011110 10 1 -0.000745004 0.000337317 0.000710077 11 1 -0.001801568 0.000205647 0.000596156 12 1 -0.001987703 -0.000335403 0.001588488 13 1 0.002024568 -0.000528576 -0.000887125 14 1 0.001130176 0.000222471 -0.001343669 15 1 -0.002742301 -0.000407141 -0.000467489 16 1 0.000711102 -0.000840367 -0.002347955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007176266 RMS 0.002745184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010438750 RMS 0.001828756 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 --- -0.19581 0.00600 0.01471 0.01710 0.02026 Eigenvalues --- 0.02521 0.04241 0.04712 0.05286 0.06087 Eigenvalues --- 0.06326 0.06402 0.06559 0.06739 0.06971 Eigenvalues --- 0.07904 0.08194 0.08258 0.08588 0.08846 Eigenvalues --- 0.09560 0.09777 0.14669 0.14742 0.15817 Eigenvalues --- 0.17059 0.19160 0.30746 0.34336 0.34344 Eigenvalues --- 0.34430 0.34438 0.34444 0.34451 0.34535 Eigenvalues --- 0.34538 0.34599 0.38155 0.38691 0.40428 Eigenvalues --- 0.41832 0.504541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59810 -0.57510 0.16340 0.15975 -0.14687 D35 R10 D36 D17 D42 1 0.14554 -0.14551 0.13389 -0.12545 0.12028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04057 0.16340 -0.00746 -0.19581 2 R2 -0.52663 -0.57510 -0.00039 0.00600 3 R3 -0.00303 -0.00643 -0.00053 0.01471 4 R4 -0.00216 -0.00443 0.00242 0.01710 5 R5 -0.06181 -0.14687 0.00003 0.02026 6 R6 -0.00375 0.01672 0.00098 0.02521 7 R7 0.33921 0.59810 -0.00024 0.04241 8 R8 -0.00808 -0.00363 0.00025 0.04712 9 R9 -0.00762 -0.00146 0.00012 0.05286 10 R10 -0.03533 -0.14551 0.00118 0.06087 11 R11 -0.00746 -0.00404 -0.00010 0.06326 12 R12 -0.00837 -0.00505 -0.00122 0.06402 13 R13 0.02144 0.15975 -0.00123 0.06559 14 R14 -0.00363 0.01714 0.00040 0.06739 15 R15 -0.00284 -0.00301 0.00405 0.06971 16 R16 -0.00235 -0.00171 -0.00046 0.07904 17 A1 0.16228 0.11549 0.00036 0.08194 18 A2 0.00415 -0.02231 0.00169 0.08258 19 A3 -0.04651 -0.02521 0.00066 0.08588 20 A4 -0.07228 0.01963 0.00224 0.08846 21 A5 0.02005 -0.02955 0.00209 0.09560 22 A6 -0.01268 -0.00311 0.00094 0.09777 23 A7 -0.02199 -0.04987 0.00081 0.14669 24 A8 -0.02719 0.02399 -0.00009 0.14742 25 A9 0.00763 0.01769 -0.00031 0.15817 26 A10 0.00532 -0.09334 -0.00415 0.17059 27 A11 0.07948 0.04420 0.00061 0.19160 28 A12 0.05645 0.03930 0.00298 0.30746 29 A13 -0.05352 -0.02244 0.00040 0.34336 30 A14 0.01594 -0.04537 -0.00015 0.34344 31 A15 -0.12513 -0.00056 0.00070 0.34430 32 A16 -0.00944 -0.09894 0.00027 0.34438 33 A17 -0.06369 0.00637 0.00026 0.34444 34 A18 -0.04302 -0.05663 -0.00011 0.34451 35 A19 0.02295 0.02723 0.00046 0.34535 36 A20 0.01738 0.04085 -0.00039 0.34538 37 A21 0.01748 0.00888 0.00010 0.34599 38 A22 -0.01630 -0.04753 0.00087 0.38155 39 A23 -0.02012 0.01942 0.00165 0.38691 40 A24 -0.00436 0.02167 0.00102 0.40428 41 A25 0.15943 0.09787 -0.00161 0.41832 42 A26 -0.01051 0.03905 -0.01268 0.50454 43 A27 -0.02660 -0.02076 0.000001000.00000 44 A28 0.04402 -0.01788 0.000001000.00000 45 A29 0.02937 -0.01853 0.000001000.00000 46 A30 -0.13744 -0.01852 0.000001000.00000 47 D1 0.10539 -0.06054 0.000001000.00000 48 D2 -0.00440 -0.07801 0.000001000.00000 49 D3 0.11627 0.02342 0.000001000.00000 50 D4 0.00647 0.00595 0.000001000.00000 51 D5 -0.01423 -0.09452 0.000001000.00000 52 D6 -0.12402 -0.11199 0.000001000.00000 53 D7 0.00778 0.00070 0.000001000.00000 54 D8 0.07426 0.00709 0.000001000.00000 55 D9 -0.07072 -0.00616 0.000001000.00000 56 D10 0.00052 0.00261 0.000001000.00000 57 D11 0.06700 0.00900 0.000001000.00000 58 D12 -0.07798 -0.00426 0.000001000.00000 59 D13 0.02593 0.00455 0.000001000.00000 60 D14 0.09241 0.01094 0.000001000.00000 61 D15 -0.05257 -0.00231 0.000001000.00000 62 D16 -0.20080 -0.05243 0.000001000.00000 63 D17 -0.22679 -0.12545 0.000001000.00000 64 D18 -0.24245 0.04338 0.000001000.00000 65 D19 -0.08364 -0.03660 0.000001000.00000 66 D20 -0.10963 -0.10961 0.000001000.00000 67 D21 -0.12530 0.05922 0.000001000.00000 68 D22 0.00794 0.00798 0.000001000.00000 69 D23 0.00497 -0.00283 0.000001000.00000 70 D24 0.00653 -0.00533 0.000001000.00000 71 D25 -0.05914 0.00360 0.000001000.00000 72 D26 -0.06211 -0.00721 0.000001000.00000 73 D27 -0.06055 -0.00971 0.000001000.00000 74 D28 0.07293 0.01702 0.000001000.00000 75 D29 0.06996 0.00621 0.000001000.00000 76 D30 0.07152 0.00371 0.000001000.00000 77 D31 0.18458 0.02504 0.000001000.00000 78 D32 0.07447 0.01340 0.000001000.00000 79 D33 0.11112 -0.01722 0.000001000.00000 80 D34 0.00100 -0.02887 0.000001000.00000 81 D35 0.23664 0.14554 0.000001000.00000 82 D36 0.12652 0.13389 0.000001000.00000 83 D37 -0.10881 0.07377 0.000001000.00000 84 D38 -0.20446 -0.02521 0.000001000.00000 85 D39 -0.01799 0.10809 0.000001000.00000 86 D40 0.00500 0.08596 0.000001000.00000 87 D41 -0.09065 -0.01302 0.000001000.00000 88 D42 0.09582 0.12028 0.000001000.00000 RFO step: Lambda0=2.841384563D-04 Lambda=-1.32335675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01861287 RMS(Int)= 0.00029023 Iteration 2 RMS(Cart)= 0.00025966 RMS(Int)= 0.00020475 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00632 0.00000 -0.00171 -0.00175 2.60942 R2 4.00501 0.01044 0.00000 -0.01892 -0.01892 3.98609 R3 2.02819 0.00038 0.00000 0.00099 0.00099 2.02918 R4 2.02866 -0.00003 0.00000 -0.00007 -0.00007 2.02858 R5 2.62898 -0.00237 0.00000 -0.00980 -0.00979 2.61919 R6 2.03671 -0.00147 0.00000 0.00153 0.00153 2.03824 R7 3.94283 0.00295 0.00000 0.02757 0.02757 3.97040 R8 2.02936 -0.00003 0.00000 -0.00015 -0.00015 2.02921 R9 2.02927 0.00056 0.00000 0.00193 0.00193 2.03120 R10 2.62657 -0.00194 0.00000 -0.00711 -0.00712 2.61945 R11 2.02914 0.00056 0.00000 0.00170 0.00170 2.03084 R12 2.02863 0.00020 0.00000 0.00056 0.00056 2.02919 R13 2.60910 -0.00561 0.00000 -0.00067 -0.00063 2.60846 R14 2.03753 -0.00172 0.00000 0.00107 0.00107 2.03860 R15 2.02822 0.00031 0.00000 0.00080 0.00080 2.02903 R16 2.02865 0.00002 0.00000 0.00003 0.00003 2.02868 A1 1.79729 -0.00021 0.00000 0.01726 0.01727 1.81456 A2 2.07327 -0.00028 0.00000 -0.00748 -0.00822 2.06506 A3 2.10559 -0.00076 0.00000 -0.01367 -0.01420 2.09139 A4 1.57636 0.00050 0.00000 0.02725 0.02735 1.60371 A5 1.74505 0.00175 0.00000 0.01626 0.01640 1.76145 A6 2.00641 0.00013 0.00000 -0.00676 -0.00752 1.99889 A7 2.09893 0.00172 0.00000 -0.01215 -0.01215 2.08678 A8 2.06030 -0.00120 0.00000 0.00271 0.00265 2.06295 A9 2.05130 -0.00062 0.00000 0.00488 0.00485 2.05615 A10 1.80575 0.00118 0.00000 0.00835 0.00841 1.81416 A11 2.09570 -0.00120 0.00000 -0.01206 -0.01224 2.08346 A12 2.06571 -0.00027 0.00000 0.00002 -0.00017 2.06554 A13 1.74184 0.00161 0.00000 0.00943 0.00952 1.75137 A14 1.62014 -0.00013 0.00000 0.01532 0.01523 1.63537 A15 2.00073 0.00012 0.00000 -0.00458 -0.00480 1.99593 A16 1.79965 0.00109 0.00000 0.01185 0.01187 1.81152 A17 1.62454 -0.00031 0.00000 0.01407 0.01408 1.63862 A18 1.73571 0.00211 0.00000 0.00902 0.00906 1.74478 A19 2.06813 -0.00008 0.00000 -0.00163 -0.00193 2.06621 A20 2.09507 -0.00140 0.00000 -0.01106 -0.01120 2.08388 A21 2.00328 0.00004 0.00000 -0.00476 -0.00499 1.99829 A22 2.10507 0.00143 0.00000 -0.01204 -0.01209 2.09298 A23 2.05170 -0.00095 0.00000 0.00515 0.00513 2.05683 A24 2.05340 -0.00066 0.00000 0.00286 0.00287 2.05627 A25 1.78686 0.00019 0.00000 0.01996 0.02006 1.80692 A26 1.58924 -0.00007 0.00000 0.02315 0.02322 1.61246 A27 1.74052 0.00184 0.00000 0.01863 0.01869 1.75921 A28 2.07870 -0.00033 0.00000 -0.00961 -0.01033 2.06837 A29 2.10014 -0.00065 0.00000 -0.00897 -0.00965 2.09049 A30 2.00823 0.00009 0.00000 -0.00998 -0.01070 1.99753 D1 -1.14759 0.00200 0.00000 0.02028 0.02021 -1.12737 D2 1.58411 0.00156 0.00000 0.00924 0.00918 1.59329 D3 0.55675 0.00238 0.00000 0.06030 0.06007 0.61683 D4 -2.99474 0.00194 0.00000 0.04926 0.04904 -2.94569 D5 -3.06882 0.00031 0.00000 -0.00608 -0.00588 -3.07470 D6 -0.33712 -0.00013 0.00000 -0.01712 -0.01691 -0.35403 D7 -0.00102 0.00009 0.00000 -0.00642 -0.00639 -0.00741 D8 2.09575 -0.00024 0.00000 -0.00728 -0.00718 2.08857 D9 -2.16879 0.00002 0.00000 -0.01093 -0.01090 -2.17969 D10 -2.09024 0.00028 0.00000 -0.00838 -0.00843 -2.09867 D11 0.00653 -0.00006 0.00000 -0.00923 -0.00923 -0.00269 D12 2.02518 0.00021 0.00000 -0.01288 -0.01295 2.01223 D13 2.17827 -0.00011 0.00000 -0.00833 -0.00837 2.16991 D14 -2.00814 -0.00045 0.00000 -0.00918 -0.00916 -2.01730 D15 0.01051 -0.00018 0.00000 -0.01284 -0.01289 -0.00238 D16 1.15356 -0.00142 0.00000 -0.01663 -0.01668 1.13688 D17 3.07221 0.00086 0.00000 -0.00462 -0.00473 3.06748 D18 -0.60516 -0.00187 0.00000 -0.03981 -0.03981 -0.64497 D19 -1.58019 -0.00085 0.00000 -0.00519 -0.00521 -1.58540 D20 0.33845 0.00143 0.00000 0.00682 0.00674 0.34520 D21 2.94427 -0.00130 0.00000 -0.02836 -0.02834 2.91593 D22 -0.00147 0.00016 0.00000 -0.01004 -0.01011 -0.01158 D23 -2.09945 0.00012 0.00000 -0.01492 -0.01499 -2.11444 D24 2.16350 -0.00014 0.00000 -0.01427 -0.01432 2.14918 D25 -2.17182 0.00038 0.00000 -0.00381 -0.00382 -2.17564 D26 2.01339 0.00035 0.00000 -0.00868 -0.00871 2.00469 D27 -0.00685 0.00008 0.00000 -0.00804 -0.00803 -0.01488 D28 2.09383 0.00007 0.00000 -0.00371 -0.00373 2.09010 D29 -0.00414 0.00003 0.00000 -0.00859 -0.00861 -0.01275 D30 -2.02438 -0.00024 0.00000 -0.00794 -0.00794 -2.03232 D31 -1.16435 0.00187 0.00000 0.03320 0.03314 -1.13121 D32 1.56678 0.00125 0.00000 0.02321 0.02316 1.58994 D33 0.59681 0.00213 0.00000 0.05645 0.05637 0.65318 D34 -2.95525 0.00150 0.00000 0.04646 0.04639 -2.90886 D35 -3.07083 -0.00087 0.00000 0.01876 0.01882 -3.05201 D36 -0.33970 -0.00149 0.00000 0.00878 0.00884 -0.33086 D37 1.15919 -0.00246 0.00000 -0.02070 -0.02072 1.13847 D38 -0.55589 -0.00239 0.00000 -0.05706 -0.05685 -0.61274 D39 3.06498 -0.00034 0.00000 0.01234 0.01215 3.07713 D40 -1.57155 -0.00177 0.00000 -0.01122 -0.01126 -1.58281 D41 2.99656 -0.00170 0.00000 -0.04758 -0.04739 2.94916 D42 0.33424 0.00035 0.00000 0.02182 0.02161 0.35584 Item Value Threshold Converged? Maximum Force 0.010439 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.072811 0.001800 NO RMS Displacement 0.018651 0.001200 NO Predicted change in Energy=-5.334475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065363 -2.470132 -0.090984 2 6 0 1.543385 -1.183213 0.057574 3 6 0 0.806204 -0.118587 -0.436565 4 6 0 -0.945472 -0.133939 0.723510 5 6 0 -0.768720 -1.213641 1.574642 6 6 0 -0.702352 -2.492605 1.059681 7 1 0 0.526927 -2.713188 -0.987673 8 1 0 1.601468 -3.292356 0.343637 9 1 0 -1.308025 -2.733601 0.206484 10 1 0 -0.506119 -3.321091 1.713568 11 1 0 -1.593854 -0.253220 -0.125192 12 1 0 -0.912998 0.862501 1.122381 13 1 0 1.145968 0.884554 -0.259524 14 1 0 0.277106 -0.250460 -1.362845 15 1 0 -0.302784 -1.030963 2.530309 16 1 0 2.235438 -0.986168 0.861063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380846 0.000000 3 C 2.390890 1.386015 0.000000 4 C 3.188206 2.781880 2.101043 0.000000 5 C 2.777938 2.765546 2.779295 1.386154 0.000000 6 C 2.109348 2.786047 3.185978 2.394875 1.380340 7 H 1.073797 2.113422 2.667147 3.427628 3.239259 8 H 1.073479 2.129246 3.363624 4.075145 3.384408 9 H 2.406424 3.249064 3.423709 2.675258 2.114943 10 H 2.539703 3.393126 4.074469 3.366182 2.128287 11 H 3.462269 3.277279 2.423914 1.074673 2.119597 12 H 4.061109 3.369358 2.519623 1.073800 2.129724 13 H 3.359884 2.129354 1.073813 2.525432 3.381215 14 H 2.676924 2.119217 1.074863 2.420981 3.263479 15 H 3.288496 3.089650 3.296153 2.117126 1.078780 16 H 2.116038 1.078591 2.116422 3.295968 3.096110 6 7 8 9 10 6 C 0.000000 7 H 2.398216 0.000000 8 H 2.541635 1.806229 0.000000 9 H 1.073714 2.189402 2.965834 0.000000 10 H 1.073529 2.955238 2.513853 1.805408 0.000000 11 H 2.685804 3.360510 4.434663 2.518730 3.738454 12 H 3.362297 4.394458 4.918518 3.731872 4.244703 13 H 4.069618 3.722521 4.244745 4.396623 4.930511 14 H 3.443135 2.503636 3.730837 3.337877 4.416620 15 H 2.111587 3.986790 3.677173 3.051171 2.439897 16 H 3.307478 3.052775 2.447069 4.004763 3.700643 11 12 13 14 15 11 H 0.000000 12 H 1.806886 0.000000 13 H 2.969714 2.479816 0.000000 14 H 2.243275 2.971763 1.805684 0.000000 15 H 3.053429 2.437177 3.681203 4.012742 0.000000 16 H 4.021615 3.660397 2.437675 3.053211 3.038248 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 -1.047285 -1.201333 0.179549 2 6 0 -1.384638 -0.007631 -0.427084 3 6 0 -1.055824 1.189522 0.189149 4 6 0 1.045140 1.204164 0.178381 5 6 0 1.380885 0.003664 -0.427835 6 6 0 1.062025 -1.190638 0.186423 7 1 0 -1.085827 -1.256860 1.251216 8 1 0 -1.244374 -2.129660 -0.322170 9 1 0 1.103519 -1.242851 1.258064 10 1 0 1.269434 -2.118545 -0.312009 11 1 0 1.122959 1.275783 1.247837 12 1 0 1.221926 2.125775 -0.343564 13 1 0 -1.257719 2.115060 -0.316512 14 1 0 -1.120089 1.246524 1.260574 15 1 0 1.513302 -0.000530 -1.498449 16 1 0 -1.524945 -0.001187 -1.496491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734581 3.8217706 2.4276176 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9055390777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000071 0.000673 0.004634 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602105524 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.006294793 -0.001737739 -0.000983383 2 6 -0.004754469 -0.000478570 -0.000335076 3 6 0.002163581 0.003111221 0.001180922 4 6 0.001129965 0.002621307 0.002499519 5 6 0.001308078 -0.000143225 -0.003448109 6 6 -0.003196982 -0.001690715 0.005355108 7 1 -0.000267741 -0.000353851 -0.000377144 8 1 0.000136332 -0.000458906 0.000506592 9 1 -0.000105502 -0.000129227 -0.000709329 10 1 0.000428044 -0.000383221 0.000364612 11 1 0.001116041 0.000000422 -0.000987607 12 1 -0.001308212 0.000335244 0.000481802 13 1 0.000422579 0.000516898 -0.000465958 14 1 -0.001080196 -0.000113426 0.000638228 15 1 -0.002109257 -0.000312870 -0.001282870 16 1 -0.000177055 -0.000783343 -0.002437307 ------------------------------------------------------------------- Cartesian Forces: Max 0.006294793 RMS 0.001899614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005745403 RMS 0.001313048 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18799 0.00211 0.01027 0.01463 0.02035 Eigenvalues --- 0.02736 0.04323 0.04637 0.05377 0.06131 Eigenvalues --- 0.06295 0.06466 0.06621 0.06788 0.07132 Eigenvalues --- 0.07884 0.08191 0.08240 0.08576 0.08943 Eigenvalues --- 0.09916 0.10104 0.14629 0.14651 0.16045 Eigenvalues --- 0.17851 0.19188 0.30910 0.34340 0.34344 Eigenvalues --- 0.34427 0.34438 0.34444 0.34456 0.34534 Eigenvalues --- 0.34543 0.34599 0.38491 0.39018 0.40433 Eigenvalues --- 0.41958 0.499991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60316 -0.56797 0.16608 0.16252 -0.14476 R10 D35 D36 D17 D20 1 -0.14461 0.13512 0.12991 -0.12317 -0.11461 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04060 0.16608 -0.00361 -0.18799 2 R2 -0.51725 -0.56797 0.00116 0.00211 3 R3 -0.00267 -0.00578 -0.00084 0.01027 4 R4 -0.00195 -0.00347 0.00014 0.01463 5 R5 -0.06265 -0.14476 0.00003 0.02035 6 R6 -0.00335 0.01305 0.00049 0.02736 7 R7 0.34081 0.60316 -0.00018 0.04323 8 R8 -0.00778 -0.00278 -0.00084 0.04637 9 R9 -0.00706 -0.00195 -0.00052 0.05377 10 R10 -0.03478 -0.14461 -0.00063 0.06131 11 R11 -0.00693 -0.00427 0.00008 0.06295 12 R12 -0.00797 -0.00453 -0.00004 0.06466 13 R13 0.02063 0.16252 -0.00034 0.06621 14 R14 -0.00330 0.01355 0.00065 0.06788 15 R15 -0.00249 -0.00207 0.00029 0.07132 16 R16 -0.00213 -0.00079 0.00001 0.07884 17 A1 0.16067 0.10600 0.00051 0.08191 18 A2 -0.00048 -0.02213 -0.00020 0.08240 19 A3 -0.05187 -0.02079 0.00006 0.08576 20 A4 -0.06588 0.00792 -0.00039 0.08943 21 A5 0.02373 -0.03464 -0.00067 0.09916 22 A6 -0.01427 -0.00078 -0.00153 0.10104 23 A7 -0.02378 -0.03314 -0.00053 0.14629 24 A8 -0.02767 0.01714 -0.00008 0.14651 25 A9 0.00817 0.01099 0.00076 0.16045 26 A10 0.00637 -0.10063 0.00297 0.17851 27 A11 0.07924 0.05299 -0.00035 0.19188 28 A12 0.05800 0.04279 0.00581 0.30910 29 A13 -0.05320 -0.02548 0.00082 0.34340 30 A14 0.02056 -0.05715 0.00011 0.34344 31 A15 -0.12904 0.00445 0.00045 0.34427 32 A16 -0.00926 -0.10777 -0.00012 0.34438 33 A17 -0.06016 -0.00495 0.00024 0.34444 34 A18 -0.04043 -0.05858 0.00054 0.34456 35 A19 0.02393 0.03227 0.00020 0.34534 36 A20 0.01636 0.04817 0.00041 0.34543 37 A21 0.01831 0.01369 -0.00010 0.34599 38 A22 -0.01810 -0.03080 0.00322 0.38491 39 A23 -0.02056 0.01129 0.00706 0.39018 40 A24 -0.00354 0.01594 0.00178 0.40433 41 A25 0.16001 0.08877 0.00330 0.41958 42 A26 -0.00557 0.02818 -0.00343 0.49999 43 A27 -0.02725 -0.02689 0.000001000.00000 44 A28 0.04037 -0.01634 0.000001000.00000 45 A29 0.02620 -0.01763 0.000001000.00000 46 A30 -0.14245 -0.01489 0.000001000.00000 47 D1 0.10454 -0.07109 0.000001000.00000 48 D2 -0.00528 -0.08121 0.000001000.00000 49 D3 0.12102 -0.00676 0.000001000.00000 50 D4 0.01120 -0.01688 0.000001000.00000 51 D5 -0.01445 -0.09315 0.000001000.00000 52 D6 -0.12427 -0.10327 0.000001000.00000 53 D7 0.00653 0.00397 0.000001000.00000 54 D8 0.07707 0.01205 0.000001000.00000 55 D9 -0.07426 -0.00041 0.000001000.00000 56 D10 -0.00184 0.00557 0.000001000.00000 57 D11 0.06870 0.01366 0.000001000.00000 58 D12 -0.08263 0.00119 0.000001000.00000 59 D13 0.02488 0.00900 0.000001000.00000 60 D14 0.09542 0.01708 0.000001000.00000 61 D15 -0.05592 0.00461 0.000001000.00000 62 D16 -0.19810 -0.04687 0.000001000.00000 63 D17 -0.22199 -0.12317 0.000001000.00000 64 D18 -0.24795 0.06647 0.000001000.00000 65 D19 -0.08023 -0.03830 0.000001000.00000 66 D20 -0.10411 -0.11461 0.000001000.00000 67 D21 -0.13007 0.07504 0.000001000.00000 68 D22 0.00610 0.01502 0.000001000.00000 69 D23 0.00250 0.00669 0.000001000.00000 70 D24 0.00386 0.00312 0.000001000.00000 71 D25 -0.06112 0.00645 0.000001000.00000 72 D26 -0.06472 -0.00187 0.000001000.00000 73 D27 -0.06337 -0.00544 0.000001000.00000 74 D28 0.07532 0.01927 0.000001000.00000 75 D29 0.07172 0.01094 0.000001000.00000 76 D30 0.07308 0.00737 0.000001000.00000 77 D31 0.18475 0.01073 0.000001000.00000 78 D32 0.07475 0.00552 0.000001000.00000 79 D33 0.11606 -0.04862 0.000001000.00000 80 D34 0.00606 -0.05383 0.000001000.00000 81 D35 0.23360 0.13512 0.000001000.00000 82 D36 0.12359 0.12991 0.000001000.00000 83 D37 -0.10814 0.08320 0.000001000.00000 84 D38 -0.21075 0.00242 0.000001000.00000 85 D39 -0.01664 0.10389 0.000001000.00000 86 D40 0.00585 0.08950 0.000001000.00000 87 D41 -0.09677 0.00872 0.000001000.00000 88 D42 0.09734 0.11019 0.000001000.00000 RFO step: Lambda0=6.931287224D-05 Lambda=-9.61472995D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04560830 RMS(Int)= 0.00125416 Iteration 2 RMS(Cart)= 0.00141263 RMS(Int)= 0.00038106 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00038106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60942 0.00097 0.00000 0.01913 0.01924 2.62866 R2 3.98609 0.00362 0.00000 -0.09867 -0.09876 3.88733 R3 2.02918 0.00053 0.00000 0.00389 0.00389 2.03307 R4 2.02858 0.00062 0.00000 0.00419 0.00419 2.03277 R5 2.61919 0.00136 0.00000 -0.00188 -0.00190 2.61729 R6 2.03824 -0.00207 0.00000 -0.00692 -0.00692 2.03132 R7 3.97040 -0.00009 0.00000 -0.02961 -0.02950 3.94089 R8 2.02921 0.00054 0.00000 0.00385 0.00385 2.03306 R9 2.03120 0.00000 0.00000 0.00127 0.00127 2.03247 R10 2.61945 0.00097 0.00000 0.00122 0.00127 2.62072 R11 2.03084 0.00011 0.00000 0.00161 0.00161 2.03245 R12 2.02919 0.00045 0.00000 0.00335 0.00335 2.03254 R13 2.60846 0.00112 0.00000 0.01807 0.01790 2.62637 R14 2.03860 -0.00210 0.00000 -0.00699 -0.00699 2.03161 R15 2.02903 0.00065 0.00000 0.00504 0.00504 2.03407 R16 2.02868 0.00060 0.00000 0.00451 0.00451 2.03318 A1 1.81456 -0.00164 0.00000 0.00869 0.00793 1.82249 A2 2.06506 0.00028 0.00000 -0.00236 -0.00282 2.06224 A3 2.09139 0.00025 0.00000 -0.01616 -0.01662 2.07477 A4 1.60371 -0.00032 0.00000 0.02445 0.02444 1.62814 A5 1.76145 0.00127 0.00000 0.03097 0.03164 1.79309 A6 1.99889 -0.00014 0.00000 -0.01491 -0.01592 1.98297 A7 2.08678 0.00575 0.00000 0.04063 0.03977 2.12655 A8 2.06295 -0.00282 0.00000 -0.01553 -0.01538 2.04756 A9 2.05615 -0.00253 0.00000 -0.01228 -0.01227 2.04388 A10 1.81416 -0.00067 0.00000 -0.00448 -0.00547 1.80869 A11 2.08346 0.00024 0.00000 0.00404 0.00429 2.08775 A12 2.06554 0.00015 0.00000 0.00056 0.00044 2.06598 A13 1.75137 0.00108 0.00000 0.02119 0.02147 1.77284 A14 1.63537 -0.00107 0.00000 -0.01339 -0.01301 1.62236 A15 1.99593 -0.00005 0.00000 -0.00695 -0.00693 1.98900 A16 1.81152 -0.00049 0.00000 0.00788 0.00695 1.81848 A17 1.63862 -0.00146 0.00000 -0.01919 -0.01897 1.61966 A18 1.74478 0.00166 0.00000 0.03271 0.03321 1.77799 A19 2.06621 0.00054 0.00000 0.00471 0.00490 2.07110 A20 2.08388 -0.00028 0.00000 -0.00770 -0.00805 2.07583 A21 1.99829 -0.00010 0.00000 -0.00912 -0.00905 1.98924 A22 2.09298 0.00534 0.00000 0.03409 0.03341 2.12639 A23 2.05683 -0.00280 0.00000 -0.01032 -0.01038 2.04646 A24 2.05627 -0.00217 0.00000 -0.01006 -0.01013 2.04614 A25 1.80692 -0.00096 0.00000 0.01852 0.01733 1.82425 A26 1.61246 -0.00076 0.00000 0.02049 0.02088 1.63334 A27 1.75921 0.00109 0.00000 0.02974 0.03027 1.78949 A28 2.06837 0.00020 0.00000 -0.01228 -0.01289 2.05548 A29 2.09049 0.00010 0.00000 -0.00545 -0.00616 2.08433 A30 1.99753 0.00003 0.00000 -0.01902 -0.02002 1.97751 D1 -1.12737 0.00118 0.00000 0.04949 0.04997 -1.07741 D2 1.59329 0.00158 0.00000 0.07946 0.07970 1.67299 D3 0.61683 -0.00007 0.00000 0.08284 0.08278 0.69960 D4 -2.94569 0.00033 0.00000 0.11282 0.11251 -2.83318 D5 -3.07470 0.00064 0.00000 0.01242 0.01304 -3.06166 D6 -0.35403 0.00104 0.00000 0.04239 0.04277 -0.31126 D7 -0.00741 0.00003 0.00000 -0.04834 -0.04827 -0.05568 D8 2.08857 -0.00017 0.00000 -0.05152 -0.05162 2.03695 D9 -2.17969 -0.00016 0.00000 -0.06225 -0.06235 -2.24204 D10 -2.09867 0.00013 0.00000 -0.05491 -0.05466 -2.15333 D11 -0.00269 -0.00007 0.00000 -0.05808 -0.05800 -0.06070 D12 2.01223 -0.00006 0.00000 -0.06882 -0.06874 1.94349 D13 2.16991 0.00019 0.00000 -0.04918 -0.04910 2.12080 D14 -2.01730 -0.00001 0.00000 -0.05236 -0.05245 -2.06975 D15 -0.00238 0.00000 0.00000 -0.06309 -0.06318 -0.06556 D16 1.13688 -0.00080 0.00000 -0.00751 -0.00752 1.12936 D17 3.06748 0.00019 0.00000 0.01763 0.01749 3.08496 D18 -0.64497 0.00082 0.00000 0.01099 0.01113 -0.63385 D19 -1.58540 -0.00112 0.00000 -0.03653 -0.03641 -1.62182 D20 0.34520 -0.00012 0.00000 -0.01138 -0.01141 0.33379 D21 2.91593 0.00051 0.00000 -0.01802 -0.01777 2.89816 D22 -0.01158 0.00029 0.00000 -0.04960 -0.04950 -0.06108 D23 -2.11444 0.00031 0.00000 -0.05009 -0.05001 -2.16444 D24 2.14918 0.00048 0.00000 -0.04157 -0.04130 2.10788 D25 -2.17564 -0.00018 0.00000 -0.06126 -0.06127 -2.23691 D26 2.00469 -0.00016 0.00000 -0.06175 -0.06177 1.94291 D27 -0.01488 0.00002 0.00000 -0.05323 -0.05306 -0.06794 D28 2.09010 -0.00005 0.00000 -0.05436 -0.05433 2.03578 D29 -0.01275 -0.00003 0.00000 -0.05485 -0.05484 -0.06759 D30 -2.03232 0.00015 0.00000 -0.04633 -0.04613 -2.07845 D31 -1.13121 0.00100 0.00000 0.07072 0.07103 -1.06018 D32 1.58994 0.00138 0.00000 0.10354 0.10359 1.69353 D33 0.65318 -0.00085 0.00000 0.05431 0.05436 0.70754 D34 -2.90886 -0.00046 0.00000 0.08712 0.08693 -2.82193 D35 -3.05201 -0.00059 0.00000 0.02836 0.02879 -3.02322 D36 -0.33086 -0.00021 0.00000 0.06117 0.06135 -0.26951 D37 1.13847 -0.00136 0.00000 -0.01624 -0.01663 1.12184 D38 -0.61274 0.00004 0.00000 -0.04741 -0.04714 -0.65988 D39 3.07713 -0.00063 0.00000 0.03133 0.03073 3.10786 D40 -1.58281 -0.00160 0.00000 -0.04898 -0.04913 -1.63194 D41 2.94916 -0.00019 0.00000 -0.08015 -0.07964 2.86952 D42 0.35584 -0.00087 0.00000 -0.00141 -0.00177 0.35408 Item Value Threshold Converged? Maximum Force 0.005745 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.153366 0.001800 NO RMS Displacement 0.045400 0.001200 NO Predicted change in Energy=-5.251386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063686 -2.489962 -0.057581 2 6 0 1.521631 -1.180041 0.039143 3 6 0 0.787593 -0.111473 -0.448298 4 6 0 -0.924046 -0.106838 0.743045 5 6 0 -0.775611 -1.220711 1.555782 6 6 0 -0.681931 -2.504079 1.030641 7 1 0 0.572260 -2.790189 -0.966331 8 1 0 1.636347 -3.275769 0.402520 9 1 0 -1.291880 -2.742131 0.176303 10 1 0 -0.536078 -3.337689 1.695030 11 1 0 -1.579826 -0.172062 -0.106929 12 1 0 -0.881277 0.871449 1.188000 13 1 0 1.151012 0.891369 -0.307977 14 1 0 0.224286 -0.249188 -1.354111 15 1 0 -0.374942 -1.061654 2.540652 16 1 0 2.250311 -0.967140 0.800177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391029 0.000000 3 C 2.426128 1.385009 0.000000 4 C 3.204896 2.761988 2.085432 0.000000 5 C 2.756257 2.753029 2.773148 1.386827 0.000000 6 C 2.057087 2.755328 3.173535 2.426540 1.389814 7 H 1.075854 2.122465 2.736831 3.515860 3.262066 8 H 1.075698 2.130089 3.384826 4.088238 3.372064 9 H 2.380543 3.220991 3.410967 2.720527 2.117597 10 H 2.519828 3.410510 4.093218 3.390457 2.135033 11 H 3.516142 3.264413 2.392671 1.075527 2.123920 12 H 4.078412 3.361912 2.535495 1.075574 2.126867 13 H 3.391714 2.132742 1.075851 2.531191 3.412675 14 H 2.721516 2.119138 1.075535 2.395202 3.226629 15 H 3.295532 3.141425 3.344870 2.108218 1.075083 16 H 2.112538 1.074930 2.104852 3.289365 3.129128 6 7 8 9 10 6 C 0.000000 7 H 2.375448 0.000000 8 H 2.522787 1.800506 0.000000 9 H 1.076382 2.186993 2.985039 0.000000 10 H 1.075915 2.934452 2.528606 1.797904 0.000000 11 H 2.745648 3.496375 4.498478 2.601613 3.789151 12 H 3.385069 4.490157 4.914756 3.774929 4.253597 13 H 4.084194 3.784475 4.255043 4.405062 4.974258 14 H 3.404821 2.593867 3.773574 3.294798 4.406161 15 H 2.110679 4.022929 3.676846 3.042191 2.433389 16 H 3.318635 3.043011 2.421746 4.010851 3.766196 11 12 13 14 15 11 H 0.000000 12 H 1.803809 0.000000 13 H 2.937479 2.523597 0.000000 14 H 2.194592 2.990055 1.803908 0.000000 15 H 3.041843 2.413075 3.775913 4.023476 0.000000 16 H 4.015587 3.652076 2.427039 3.043220 3.151212 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 -1.094098 -1.166470 0.147328 2 6 0 -1.371848 0.077731 -0.409252 3 6 0 -0.977986 1.256251 0.202478 4 6 0 1.104786 1.165110 0.149739 5 6 0 1.376834 -0.076844 -0.404183 6 6 0 0.960312 -1.256581 0.201054 7 1 0 -1.188621 -1.278389 1.213161 8 1 0 -1.356008 -2.052292 -0.403897 9 1 0 0.997266 -1.309226 1.275512 10 1 0 1.165300 -2.197650 -0.278491 11 1 0 1.189590 1.284567 1.215242 12 1 0 1.350867 2.049856 -0.410197 13 1 0 -1.165338 2.196815 -0.285059 14 1 0 -1.004022 1.308127 1.276446 15 1 0 1.583059 -0.111061 -1.458746 16 1 0 -1.560090 0.114070 -1.466947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5057480 3.8962352 2.4202974 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8300382706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 -0.000620 0.001574 0.028147 Ang= -3.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724577. 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. SCF Done: E(RHF) = -231.601686585 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.001124946 0.001839303 -0.002687276 2 6 0.001096858 0.003107502 -0.003760029 3 6 0.008566578 -0.004854194 -0.004392582 4 6 -0.007230879 -0.004974428 0.007058499 5 6 -0.003212620 0.003350816 -0.000113470 6 6 -0.005178786 0.000803935 -0.000251403 7 1 -0.000953470 0.000573039 0.000815501 8 1 -0.000262884 0.000944337 0.000370127 9 1 0.001101628 0.000511680 -0.000417121 10 1 0.001481899 0.001548704 0.000252327 11 1 0.002679257 -0.000673010 -0.001340934 12 1 -0.000211636 -0.000799963 0.000065541 13 1 -0.000311631 -0.001268459 0.001218404 14 1 -0.000990788 -0.000340725 0.001103112 15 1 0.002260095 0.000150509 0.000357042 16 1 0.000041432 0.000080955 0.001722262 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566578 RMS 0.002747044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007347144 RMS 0.001646336 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18990 0.00197 0.01427 0.01656 0.02000 Eigenvalues --- 0.02681 0.04229 0.04581 0.05393 0.06062 Eigenvalues --- 0.06279 0.06505 0.06706 0.06950 0.07291 Eigenvalues --- 0.07863 0.08123 0.08282 0.08666 0.08901 Eigenvalues --- 0.10003 0.10200 0.14871 0.14906 0.16139 Eigenvalues --- 0.18133 0.19527 0.30849 0.34342 0.34348 Eigenvalues --- 0.34431 0.34438 0.34444 0.34457 0.34536 Eigenvalues --- 0.34543 0.34599 0.38412 0.39136 0.40544 Eigenvalues --- 0.41962 0.500221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60060 -0.58020 0.16647 0.16338 -0.14664 R10 D35 D36 D17 D20 1 -0.14542 0.13757 0.13525 -0.11993 -0.11329 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04176 0.16647 0.00471 -0.18990 2 R2 -0.51574 -0.58020 0.00016 0.00197 3 R3 -0.00188 -0.00540 0.00053 0.01427 4 R4 -0.00114 -0.00322 0.00265 0.01656 5 R5 -0.06114 -0.14664 0.00009 0.02000 6 R6 -0.00397 0.01314 0.00060 0.02681 7 R7 0.33709 0.60060 0.00042 0.04229 8 R8 -0.00689 -0.00281 -0.00179 0.04581 9 R9 -0.00654 -0.00185 -0.00065 0.05393 10 R10 -0.03370 -0.14542 0.00116 0.06062 11 R11 -0.00635 -0.00422 -0.00054 0.06279 12 R12 -0.00714 -0.00437 0.00080 0.06505 13 R13 0.02210 0.16338 -0.00092 0.06706 14 R14 -0.00394 0.01360 -0.00132 0.06950 15 R15 -0.00156 -0.00158 -0.00214 0.07291 16 R16 -0.00129 -0.00060 -0.00171 0.07863 17 A1 0.15109 0.10932 0.00037 0.08123 18 A2 -0.00394 -0.02663 -0.00153 0.08282 19 A3 -0.05667 -0.02601 0.00030 0.08666 20 A4 -0.05985 0.01066 0.00009 0.08901 21 A5 0.03284 -0.02756 -0.00021 0.10003 22 A6 -0.01698 -0.00442 0.00160 0.10200 23 A7 -0.02032 -0.03395 0.00087 0.14871 24 A8 -0.02525 0.01836 0.00040 0.14906 25 A9 0.00785 0.01167 -0.00048 0.16139 26 A10 0.00360 -0.09838 0.00822 0.18133 27 A11 0.08182 0.05282 0.00228 0.19527 28 A12 0.05936 0.04151 -0.00152 0.30849 29 A13 -0.04970 -0.02359 -0.00024 0.34342 30 A14 0.02536 -0.05639 -0.00098 0.34348 31 A15 -0.13582 0.00398 -0.00074 0.34431 32 A16 -0.01430 -0.10164 -0.00030 0.34438 33 A17 -0.05735 -0.00719 0.00010 0.34444 34 A18 -0.03442 -0.05502 -0.00047 0.34457 35 A19 0.02529 0.03346 -0.00054 0.34536 36 A20 0.01625 0.04733 -0.00049 0.34543 37 A21 0.01758 0.01312 0.00014 0.34599 38 A22 -0.01307 -0.02621 -0.00160 0.38412 39 A23 -0.02024 0.00922 -0.00527 0.39136 40 A24 -0.00312 0.01493 -0.00322 0.40544 41 A25 0.15820 0.09441 0.00065 0.41962 42 A26 -0.00297 0.03059 -0.00822 0.50022 43 A27 -0.02488 -0.02064 0.000001000.00000 44 A28 0.03823 -0.02076 0.000001000.00000 45 A29 0.02301 -0.02405 0.000001000.00000 46 A30 -0.14972 -0.01931 0.000001000.00000 47 D1 0.10985 -0.05797 0.000001000.00000 48 D2 0.00326 -0.06607 0.000001000.00000 49 D3 0.12763 0.01045 0.000001000.00000 50 D4 0.02104 0.00235 0.000001000.00000 51 D5 -0.00981 -0.08793 0.000001000.00000 52 D6 -0.11640 -0.09603 0.000001000.00000 53 D7 -0.00027 -0.00654 0.000001000.00000 54 D8 0.07412 0.00265 0.000001000.00000 55 D9 -0.08649 -0.01258 0.000001000.00000 56 D10 -0.00894 -0.00558 0.000001000.00000 57 D11 0.06544 0.00360 0.000001000.00000 58 D12 -0.09516 -0.01163 0.000001000.00000 59 D13 0.01969 0.00073 0.000001000.00000 60 D14 0.09408 0.00992 0.000001000.00000 61 D15 -0.06652 -0.00532 0.000001000.00000 62 D16 -0.19265 -0.04639 0.000001000.00000 63 D17 -0.21203 -0.11993 0.000001000.00000 64 D18 -0.24590 0.06485 0.000001000.00000 65 D19 -0.07928 -0.03976 0.000001000.00000 66 D20 -0.09865 -0.11329 0.000001000.00000 67 D21 -0.13252 0.07149 0.000001000.00000 68 D22 0.00165 0.00816 0.000001000.00000 69 D23 -0.00352 -0.00380 0.000001000.00000 70 D24 -0.00177 -0.00710 0.000001000.00000 71 D25 -0.06899 0.00081 0.000001000.00000 72 D26 -0.07416 -0.01115 0.000001000.00000 73 D27 -0.07242 -0.01445 0.000001000.00000 74 D28 0.07248 0.01446 0.000001000.00000 75 D29 0.06730 0.00249 0.000001000.00000 76 D30 0.06905 -0.00080 0.000001000.00000 77 D31 0.18620 0.02123 0.000001000.00000 78 D32 0.08009 0.01890 0.000001000.00000 79 D33 0.11812 -0.03690 0.000001000.00000 80 D34 0.01201 -0.03922 0.000001000.00000 81 D35 0.23106 0.13757 0.000001000.00000 82 D36 0.12494 0.13525 0.000001000.00000 83 D37 -0.11141 0.07473 0.000001000.00000 84 D38 -0.21627 -0.00995 0.000001000.00000 85 D39 -0.01507 0.10480 0.000001000.00000 86 D40 -0.00171 0.07825 0.000001000.00000 87 D41 -0.10658 -0.00643 0.000001000.00000 88 D42 0.09463 0.10832 0.000001000.00000 RFO step: Lambda0=1.168856047D-04 Lambda=-1.39084339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01738917 RMS(Int)= 0.00026458 Iteration 2 RMS(Cart)= 0.00026980 RMS(Int)= 0.00011325 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62866 -0.00230 0.00000 -0.01061 -0.01061 2.61806 R2 3.88733 0.00268 0.00000 0.07712 0.07708 3.96442 R3 2.03307 -0.00041 0.00000 -0.00178 -0.00178 2.03129 R4 2.03277 -0.00067 0.00000 -0.00237 -0.00237 2.03040 R5 2.61729 -0.00639 0.00000 -0.00373 -0.00370 2.61359 R6 2.03132 0.00126 0.00000 0.00476 0.00476 2.03608 R7 3.94089 0.00735 0.00000 0.03608 0.03612 3.97701 R8 2.03306 -0.00113 0.00000 -0.00319 -0.00319 2.02987 R9 2.03247 -0.00037 0.00000 -0.00133 -0.00133 2.03114 R10 2.62072 -0.00624 0.00000 -0.00452 -0.00453 2.61619 R11 2.03245 -0.00053 0.00000 -0.00157 -0.00157 2.03088 R12 2.03254 -0.00071 0.00000 -0.00231 -0.00231 2.03024 R13 2.62637 -0.00205 0.00000 -0.01121 -0.01123 2.61514 R14 2.03161 0.00119 0.00000 0.00480 0.00480 2.03642 R15 2.03407 -0.00041 0.00000 -0.00232 -0.00232 2.03175 R16 2.03318 -0.00084 0.00000 -0.00300 -0.00300 2.03018 A1 1.82249 0.00173 0.00000 -0.00336 -0.00351 1.81898 A2 2.06224 0.00025 0.00000 0.00769 0.00753 2.06977 A3 2.07477 -0.00075 0.00000 0.00389 0.00369 2.07846 A4 1.62814 -0.00129 0.00000 -0.01381 -0.01377 1.61437 A5 1.79309 -0.00071 0.00000 -0.02053 -0.02042 1.77267 A6 1.98297 0.00064 0.00000 0.01083 0.01047 1.99345 A7 2.12655 -0.00400 0.00000 -0.02236 -0.02248 2.10407 A8 2.04756 0.00148 0.00000 0.00816 0.00817 2.05574 A9 2.04388 0.00205 0.00000 0.00902 0.00899 2.05287 A10 1.80869 0.00124 0.00000 0.00194 0.00178 1.81047 A11 2.08775 -0.00048 0.00000 0.00027 0.00025 2.08801 A12 2.06598 0.00021 0.00000 -0.00071 -0.00071 2.06527 A13 1.77284 -0.00054 0.00000 -0.01509 -0.01505 1.75779 A14 1.62236 -0.00152 0.00000 -0.00157 -0.00151 1.62085 A15 1.98900 0.00069 0.00000 0.00875 0.00870 1.99770 A16 1.81848 0.00100 0.00000 -0.00182 -0.00203 1.81644 A17 1.61966 -0.00211 0.00000 -0.01101 -0.01092 1.60873 A18 1.77799 -0.00005 0.00000 -0.01131 -0.01123 1.76676 A19 2.07110 0.00053 0.00000 0.00243 0.00237 2.07347 A20 2.07583 -0.00045 0.00000 0.00419 0.00416 2.07999 A21 1.98924 0.00055 0.00000 0.00687 0.00671 1.99595 A22 2.12639 -0.00390 0.00000 -0.01924 -0.01941 2.10698 A23 2.04646 0.00163 0.00000 0.00822 0.00820 2.05466 A24 2.04614 0.00182 0.00000 0.00573 0.00576 2.05190 A25 1.82425 0.00157 0.00000 -0.01134 -0.01157 1.81268 A26 1.63334 -0.00121 0.00000 -0.00963 -0.00957 1.62377 A27 1.78949 -0.00099 0.00000 -0.02458 -0.02451 1.76498 A28 2.05548 0.00019 0.00000 0.00932 0.00910 2.06458 A29 2.08433 -0.00073 0.00000 0.00188 0.00140 2.08573 A30 1.97751 0.00091 0.00000 0.01680 0.01642 1.99393 D1 -1.07741 0.00039 0.00000 -0.01684 -0.01674 -1.09415 D2 1.67299 -0.00045 0.00000 -0.02940 -0.02933 1.64366 D3 0.69960 -0.00001 0.00000 -0.03247 -0.03253 0.66707 D4 -2.83318 -0.00086 0.00000 -0.04503 -0.04512 -2.87830 D5 -3.06166 0.00045 0.00000 0.00931 0.00944 -3.05222 D6 -0.31126 -0.00040 0.00000 -0.00324 -0.00315 -0.31441 D7 -0.05568 0.00008 0.00000 0.00307 0.00312 -0.05256 D8 2.03695 0.00023 0.00000 0.00719 0.00712 2.04407 D9 -2.24204 0.00067 0.00000 0.01777 0.01767 -2.22437 D10 -2.15333 -0.00013 0.00000 0.00026 0.00039 -2.15294 D11 -0.06070 0.00001 0.00000 0.00437 0.00440 -0.05630 D12 1.94349 0.00046 0.00000 0.01496 0.01494 1.95844 D13 2.12080 -0.00031 0.00000 -0.00370 -0.00363 2.11717 D14 -2.06975 -0.00017 0.00000 0.00041 0.00037 -2.06938 D15 -0.06556 0.00027 0.00000 0.01100 0.01092 -0.05464 D16 1.12936 -0.00095 0.00000 0.01521 0.01520 1.14456 D17 3.08496 -0.00098 0.00000 -0.00216 -0.00221 3.08276 D18 -0.63385 0.00005 0.00000 0.01617 0.01619 -0.61766 D19 -1.62182 0.00001 0.00000 0.02790 0.02793 -1.59389 D20 0.33379 -0.00001 0.00000 0.01053 0.01052 0.34430 D21 2.89816 0.00101 0.00000 0.02886 0.02891 2.92707 D22 -0.06108 0.00008 0.00000 0.00451 0.00452 -0.05656 D23 -2.16444 -0.00001 0.00000 0.00589 0.00591 -2.15853 D24 2.10788 -0.00003 0.00000 0.00333 0.00331 2.11120 D25 -2.23691 0.00033 0.00000 0.00999 0.01000 -2.22690 D26 1.94291 0.00024 0.00000 0.01137 0.01139 1.95430 D27 -0.06794 0.00022 0.00000 0.00881 0.00879 -0.05915 D28 2.03578 0.00007 0.00000 0.00367 0.00366 2.03944 D29 -0.06759 -0.00001 0.00000 0.00504 0.00505 -0.06254 D30 -2.07845 -0.00003 0.00000 0.00249 0.00245 -2.07599 D31 -1.06018 0.00049 0.00000 -0.02954 -0.02953 -1.08972 D32 1.69353 -0.00033 0.00000 -0.04329 -0.04335 1.65018 D33 0.70754 -0.00124 0.00000 -0.04294 -0.04298 0.66456 D34 -2.82193 -0.00205 0.00000 -0.05670 -0.05679 -2.87873 D35 -3.02322 0.00008 0.00000 -0.01624 -0.01616 -3.03938 D36 -0.26951 -0.00074 0.00000 -0.03000 -0.02997 -0.29948 D37 1.12184 -0.00049 0.00000 0.02080 0.02064 1.14248 D38 -0.65988 -0.00005 0.00000 0.03550 0.03558 -0.62430 D39 3.10786 -0.00098 0.00000 -0.01758 -0.01775 3.09010 D40 -1.63194 0.00037 0.00000 0.03403 0.03391 -1.59803 D41 2.86952 0.00080 0.00000 0.04873 0.04885 2.91838 D42 0.35408 -0.00012 0.00000 -0.00436 -0.00449 0.34959 Item Value Threshold Converged? Maximum Force 0.007347 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.065893 0.001800 NO RMS Displacement 0.017456 0.001200 NO Predicted change in Energy=-6.607089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074163 -2.478481 -0.073150 2 6 0 1.536912 -1.177950 0.044602 3 6 0 0.796163 -0.120505 -0.451318 4 6 0 -0.934563 -0.117933 0.746047 5 6 0 -0.775689 -1.219218 1.569803 6 6 0 -0.704862 -2.495094 1.038555 7 1 0 0.567271 -2.764239 -0.976940 8 1 0 1.626652 -3.273654 0.392559 9 1 0 -1.307669 -2.722925 0.177930 10 1 0 -0.533729 -3.331180 1.691128 11 1 0 -1.577334 -0.201025 -0.111223 12 1 0 -0.891504 0.866633 1.173845 13 1 0 1.142296 0.885656 -0.304148 14 1 0 0.235463 -0.270405 -1.355977 15 1 0 -0.340073 -1.059104 2.542365 16 1 0 2.248038 -0.966685 0.825986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385417 0.000000 3 C 2.404235 1.383053 0.000000 4 C 3.205971 2.779182 2.104543 0.000000 5 C 2.776146 2.770571 2.786183 1.384429 0.000000 6 C 2.097878 2.783588 3.179854 2.406080 1.383872 7 H 1.074911 2.121335 2.705180 3.496731 3.267496 8 H 1.074444 2.126288 3.368114 4.079627 3.373108 9 H 2.407471 3.239809 3.405092 2.692201 2.116943 10 H 2.534776 3.411012 4.082539 3.373248 2.129237 11 H 3.495524 3.267597 2.399091 1.074695 2.122545 12 H 4.075369 3.369380 2.542404 1.074354 2.126257 13 H 3.372746 2.129746 1.074163 2.534451 3.408937 14 H 2.687873 2.116372 1.074832 2.410542 3.237724 15 H 3.294785 3.126663 3.336786 2.113287 1.077625 16 H 2.114699 1.077448 2.110798 3.294802 3.124094 6 7 8 9 10 6 C 0.000000 7 H 2.398537 0.000000 8 H 2.541540 1.804804 0.000000 9 H 1.075156 2.202460 2.993261 0.000000 10 H 1.074326 2.941464 2.521277 1.805194 0.000000 11 H 2.710342 3.452371 4.467703 2.552706 3.759715 12 H 3.369622 4.465102 4.908513 3.748329 4.244670 13 H 4.079745 3.755667 4.244981 4.388232 4.957004 14 H 3.401064 2.544204 3.743299 3.278563 4.386895 15 H 2.111062 4.014507 3.659769 3.048786 2.434017 16 H 3.331792 3.050692 2.428186 4.018384 3.752004 11 12 13 14 15 11 H 0.000000 12 H 1.806006 0.000000 13 H 2.935044 2.514194 0.000000 14 H 2.200104 2.993812 1.806978 0.000000 15 H 3.051008 2.425982 3.752618 4.018751 0.000000 16 H 4.012240 3.652231 2.435372 3.048972 3.106898 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 -1.081949 -1.181031 0.154718 2 6 0 -1.384405 0.043172 -0.419068 3 6 0 -1.018537 1.221837 0.205211 4 6 0 1.085024 1.181696 0.154984 5 6 0 1.384827 -0.042934 -0.416893 6 6 0 1.014922 -1.222854 0.204445 7 1 0 -1.156108 -1.281044 1.222394 8 1 0 -1.302556 -2.081323 -0.388639 9 1 0 1.045580 -1.264615 1.278351 10 1 0 1.215095 -2.160937 -0.279403 11 1 0 1.153267 1.285207 1.222504 12 1 0 1.298415 2.081421 -0.392004 13 1 0 -1.211943 2.161259 -0.278428 14 1 0 -1.045968 1.260144 1.279010 15 1 0 1.554261 -0.071390 -1.480734 16 1 0 -1.549327 0.071958 -1.483430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5508855 3.8259758 2.4157147 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6621613741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000015 -0.000637 -0.012586 Ang= -1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602387467 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.003150031 -0.000968054 -0.000424372 2 6 -0.002632033 0.000536195 -0.000749617 3 6 0.004849965 0.000445852 -0.001280133 4 6 -0.002539108 0.000197039 0.003723127 5 6 0.000209547 0.001238061 -0.002175808 6 6 -0.002188689 -0.001222212 0.002338601 7 1 -0.000805060 0.000408612 0.000541639 8 1 -0.000020636 -0.000241233 -0.000107281 9 1 0.000694749 0.000063965 -0.000301067 10 1 0.000454301 0.000023818 0.000056630 11 1 0.000931532 -0.000452926 -0.000446738 12 1 -0.000525384 0.000116767 0.000002898 13 1 -0.000004002 0.000088012 0.000170531 14 1 -0.000640239 0.000132294 0.000465070 15 1 -0.000454568 -0.000021729 -0.000978774 16 1 -0.000480406 -0.000344460 -0.000834705 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849965 RMS 0.001361742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761974 RMS 0.000656907 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18861 0.00235 0.01217 0.01456 0.02016 Eigenvalues --- 0.02682 0.04263 0.04558 0.05353 0.06187 Eigenvalues --- 0.06307 0.06472 0.06638 0.06846 0.07162 Eigenvalues --- 0.07865 0.08170 0.08288 0.08631 0.08946 Eigenvalues --- 0.09935 0.10157 0.14770 0.14782 0.16081 Eigenvalues --- 0.18406 0.19374 0.31052 0.34342 0.34350 Eigenvalues --- 0.34430 0.34438 0.34445 0.34459 0.34536 Eigenvalues --- 0.34545 0.34600 0.38534 0.39648 0.40604 Eigenvalues --- 0.41965 0.495561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60540 -0.57006 0.16615 0.16259 -0.14622 R10 D35 D36 D17 D20 1 -0.14503 0.13753 0.13448 -0.11976 -0.11275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04072 0.16615 0.00104 -0.18861 2 R2 -0.51655 -0.57006 0.00070 0.00235 3 R3 -0.00231 -0.00545 0.00110 0.01217 4 R4 -0.00163 -0.00346 -0.00018 0.01456 5 R5 -0.06238 -0.14622 -0.00002 0.02016 6 R6 -0.00357 0.01386 -0.00048 0.02682 7 R7 0.34255 0.60540 -0.00020 0.04263 8 R8 -0.00758 -0.00305 -0.00038 0.04558 9 R9 -0.00697 -0.00196 -0.00031 0.05353 10 R10 -0.03571 -0.14503 -0.00021 0.06187 11 R11 -0.00682 -0.00426 0.00017 0.06307 12 R12 -0.00772 -0.00459 -0.00004 0.06472 13 R13 0.02110 0.16259 -0.00006 0.06638 14 R14 -0.00353 0.01439 -0.00040 0.06846 15 R15 -0.00205 -0.00168 0.00048 0.07162 16 R16 -0.00186 -0.00085 -0.00017 0.07865 17 A1 0.15730 0.10838 0.00000 0.08170 18 A2 -0.00200 -0.02336 -0.00014 0.08288 19 A3 -0.05378 -0.02432 -0.00001 0.08631 20 A4 -0.06387 0.01010 -0.00030 0.08946 21 A5 0.02792 -0.03200 -0.00039 0.09935 22 A6 -0.01532 -0.00222 -0.00007 0.10157 23 A7 -0.02323 -0.03675 -0.00016 0.14770 24 A8 -0.02590 0.01936 0.00024 0.14782 25 A9 0.00883 0.01306 0.00014 0.16081 26 A10 0.00515 -0.10008 0.00003 0.18406 27 A11 0.08018 0.05291 0.00012 0.19374 28 A12 0.05796 0.04089 0.00255 0.31052 29 A13 -0.05149 -0.02566 -0.00015 0.34342 30 A14 0.02106 -0.05796 0.00003 0.34350 31 A15 -0.13067 0.00451 -0.00011 0.34430 32 A16 -0.01095 -0.10385 -0.00007 0.34438 33 A17 -0.06188 -0.01043 -0.00013 0.34445 34 A18 -0.03714 -0.05557 0.00010 0.34459 35 A19 0.02472 0.03274 -0.00002 0.34536 36 A20 0.01629 0.04749 0.00006 0.34545 37 A21 0.01750 0.01275 0.00001 0.34600 38 A22 -0.01508 -0.02973 0.00054 0.38534 39 A23 -0.02038 0.01158 0.00302 0.39648 40 A24 -0.00355 0.01563 0.00114 0.40604 41 A25 0.16009 0.09130 0.00225 0.41965 42 A26 -0.00524 0.03096 -0.00338 0.49556 43 A27 -0.02593 -0.02573 0.000001000.00000 44 A28 0.03963 -0.01756 0.000001000.00000 45 A29 0.02449 -0.02122 0.000001000.00000 46 A30 -0.14421 -0.01568 0.000001000.00000 47 D1 0.10878 -0.06212 0.000001000.00000 48 D2 0.00079 -0.07057 0.000001000.00000 49 D3 0.12669 0.00691 0.000001000.00000 50 D4 0.01871 -0.00154 0.000001000.00000 51 D5 -0.00994 -0.08629 0.000001000.00000 52 D6 -0.11792 -0.09474 0.000001000.00000 53 D7 -0.00107 -0.00948 0.000001000.00000 54 D8 0.07162 0.00053 0.000001000.00000 55 D9 -0.08221 -0.01203 0.000001000.00000 56 D10 -0.00987 -0.00971 0.000001000.00000 57 D11 0.06282 0.00030 0.000001000.00000 58 D12 -0.09100 -0.01225 0.000001000.00000 59 D13 0.01766 -0.00527 0.000001000.00000 60 D14 0.09035 0.00475 0.000001000.00000 61 D15 -0.06347 -0.00781 0.000001000.00000 62 D16 -0.19545 -0.04278 0.000001000.00000 63 D17 -0.21749 -0.11976 0.000001000.00000 64 D18 -0.24406 0.07143 0.000001000.00000 65 D19 -0.07986 -0.03578 0.000001000.00000 66 D20 -0.10190 -0.11275 0.000001000.00000 67 D21 -0.12847 0.07843 0.000001000.00000 68 D22 0.00138 0.00537 0.000001000.00000 69 D23 -0.00306 -0.00583 0.000001000.00000 70 D24 -0.00131 -0.00891 0.000001000.00000 71 D25 -0.06720 -0.00243 0.000001000.00000 72 D26 -0.07165 -0.01363 0.000001000.00000 73 D27 -0.06989 -0.01670 0.000001000.00000 74 D28 0.06975 0.01022 0.000001000.00000 75 D29 0.06530 -0.00098 0.000001000.00000 76 D30 0.06706 -0.00405 0.000001000.00000 77 D31 0.18781 0.01886 0.000001000.00000 78 D32 0.07967 0.01581 0.000001000.00000 79 D33 0.11602 -0.04482 0.000001000.00000 80 D34 0.00787 -0.04788 0.000001000.00000 81 D35 0.23376 0.13753 0.000001000.00000 82 D36 0.12562 0.13448 0.000001000.00000 83 D37 -0.10923 0.08320 0.000001000.00000 84 D38 -0.21288 -0.00194 0.000001000.00000 85 D39 -0.01657 0.10516 0.000001000.00000 86 D40 0.00248 0.08714 0.000001000.00000 87 D41 -0.10117 0.00199 0.000001000.00000 88 D42 0.09514 0.10909 0.000001000.00000 RFO step: Lambda0=5.767489194D-06 Lambda=-3.86886073D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03193315 RMS(Int)= 0.00052358 Iteration 2 RMS(Cart)= 0.00059872 RMS(Int)= 0.00014539 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61806 0.00028 0.00000 -0.00295 -0.00301 2.61505 R2 3.96442 0.00131 0.00000 0.03834 0.03834 4.00275 R3 2.03129 -0.00018 0.00000 -0.00177 -0.00177 2.02951 R4 2.03040 0.00012 0.00000 -0.00045 -0.00045 2.02996 R5 2.61359 -0.00088 0.00000 0.00439 0.00443 2.61802 R6 2.03608 -0.00099 0.00000 -0.00244 -0.00244 2.03364 R7 3.97701 0.00276 0.00000 0.02386 0.02387 4.00088 R8 2.02987 0.00010 0.00000 0.00054 0.00054 2.03042 R9 2.03114 -0.00008 0.00000 -0.00023 -0.00023 2.03091 R10 2.61619 -0.00112 0.00000 0.00138 0.00135 2.61754 R11 2.03088 -0.00017 0.00000 -0.00039 -0.00039 2.03049 R12 2.03024 0.00009 0.00000 -0.00007 -0.00007 2.03016 R13 2.61514 0.00052 0.00000 -0.00140 -0.00134 2.61380 R14 2.03642 -0.00107 0.00000 -0.00253 -0.00253 2.03389 R15 2.03175 -0.00016 0.00000 -0.00219 -0.00219 2.02956 R16 2.03018 0.00009 0.00000 -0.00034 -0.00034 2.02984 A1 1.81898 -0.00036 0.00000 -0.01537 -0.01577 1.80321 A2 2.06977 0.00017 0.00000 0.00009 -0.00026 2.06951 A3 2.07846 0.00011 0.00000 0.01528 0.01508 2.09354 A4 1.61437 -0.00071 0.00000 -0.01317 -0.01306 1.60131 A5 1.77267 0.00041 0.00000 -0.01404 -0.01376 1.75891 A6 1.99345 0.00008 0.00000 0.00793 0.00758 2.00103 A7 2.10407 0.00231 0.00000 0.00773 0.00758 2.11165 A8 2.05574 -0.00129 0.00000 -0.00431 -0.00428 2.05146 A9 2.05287 -0.00091 0.00000 -0.00407 -0.00398 2.04889 A10 1.81047 -0.00043 0.00000 -0.00983 -0.01010 1.80037 A11 2.08801 0.00026 0.00000 0.00417 0.00408 2.09209 A12 2.06527 0.00009 0.00000 0.00218 0.00223 2.06749 A13 1.75779 0.00045 0.00000 -0.00694 -0.00673 1.75106 A14 1.62085 -0.00070 0.00000 0.00195 0.00196 1.62281 A15 1.99770 0.00001 0.00000 0.00182 0.00178 1.99947 A16 1.81644 -0.00044 0.00000 -0.01726 -0.01765 1.79880 A17 1.60873 -0.00073 0.00000 0.01285 0.01300 1.62173 A18 1.76676 0.00071 0.00000 -0.01416 -0.01399 1.75277 A19 2.07347 0.00021 0.00000 -0.00352 -0.00352 2.06995 A20 2.07999 -0.00003 0.00000 0.00953 0.00940 2.08939 A21 1.99595 0.00007 0.00000 0.00443 0.00442 2.00037 A22 2.10698 0.00219 0.00000 0.00875 0.00855 2.11553 A23 2.05466 -0.00125 0.00000 -0.00698 -0.00693 2.04773 A24 2.05190 -0.00084 0.00000 -0.00348 -0.00337 2.04853 A25 1.81268 -0.00021 0.00000 -0.01663 -0.01685 1.79583 A26 1.62377 -0.00066 0.00000 -0.01299 -0.01296 1.61081 A27 1.76498 0.00015 0.00000 -0.01287 -0.01262 1.75236 A28 2.06458 0.00006 0.00000 0.00556 0.00526 2.06984 A29 2.08573 0.00020 0.00000 0.00973 0.00941 2.09514 A30 1.99393 0.00012 0.00000 0.00812 0.00779 2.00172 D1 -1.09415 0.00042 0.00000 -0.04357 -0.04359 -1.13774 D2 1.64366 0.00051 0.00000 -0.04636 -0.04647 1.59720 D3 0.66707 -0.00059 0.00000 -0.06857 -0.06865 0.59842 D4 -2.87830 -0.00049 0.00000 -0.07136 -0.07153 -2.94983 D5 -3.05222 0.00011 0.00000 -0.02287 -0.02264 -3.07485 D6 -0.31441 0.00020 0.00000 -0.02566 -0.02551 -0.33992 D7 -0.05256 0.00017 0.00000 0.04130 0.04127 -0.01129 D8 2.04407 -0.00001 0.00000 0.03964 0.03963 2.08370 D9 -2.22437 -0.00003 0.00000 0.04288 0.04282 -2.18155 D10 -2.15294 0.00029 0.00000 0.04847 0.04845 -2.10449 D11 -0.05630 0.00011 0.00000 0.04681 0.04681 -0.00950 D12 1.95844 0.00010 0.00000 0.05005 0.05000 2.00843 D13 2.11717 0.00032 0.00000 0.04559 0.04559 2.16276 D14 -2.06938 0.00014 0.00000 0.04392 0.04395 -2.02543 D15 -0.05464 0.00013 0.00000 0.04717 0.04714 -0.00750 D16 1.14456 -0.00065 0.00000 0.00414 0.00394 1.14851 D17 3.08276 -0.00028 0.00000 -0.00942 -0.00959 3.07317 D18 -0.61766 0.00041 0.00000 0.00691 0.00686 -0.61080 D19 -1.59389 -0.00066 0.00000 0.00699 0.00689 -1.58700 D20 0.34430 -0.00028 0.00000 -0.00657 -0.00664 0.33766 D21 2.92707 0.00040 0.00000 0.00976 0.00981 2.93688 D22 -0.05656 0.00031 0.00000 0.04430 0.04414 -0.01241 D23 -2.15853 0.00040 0.00000 0.04727 0.04726 -2.11128 D24 2.11120 0.00040 0.00000 0.04158 0.04165 2.15285 D25 -2.22690 0.00000 0.00000 0.04654 0.04637 -2.18053 D26 1.95430 0.00009 0.00000 0.04951 0.04949 2.00379 D27 -0.05915 0.00009 0.00000 0.04382 0.04388 -0.01527 D28 2.03944 0.00009 0.00000 0.04523 0.04508 2.08451 D29 -0.06254 0.00018 0.00000 0.04820 0.04819 -0.01435 D30 -2.07599 0.00018 0.00000 0.04251 0.04258 -2.03341 D31 -1.08972 0.00046 0.00000 -0.05316 -0.05319 -1.14290 D32 1.65018 0.00051 0.00000 -0.05877 -0.05886 1.59132 D33 0.66456 -0.00060 0.00000 -0.04951 -0.04955 0.61501 D34 -2.87873 -0.00055 0.00000 -0.05512 -0.05522 -2.93395 D35 -3.03938 -0.00010 0.00000 -0.02811 -0.02797 -3.06735 D36 -0.29948 -0.00005 0.00000 -0.03371 -0.03364 -0.33312 D37 1.14248 -0.00054 0.00000 0.01127 0.01111 1.15359 D38 -0.62430 0.00035 0.00000 0.03468 0.03473 -0.58957 D39 3.09010 -0.00041 0.00000 -0.01179 -0.01202 3.07808 D40 -1.59803 -0.00050 0.00000 0.01765 0.01757 -1.58046 D41 2.91838 0.00039 0.00000 0.04107 0.04119 2.95957 D42 0.34959 -0.00037 0.00000 -0.00540 -0.00555 0.34404 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.092537 0.001800 NO RMS Displacement 0.032066 0.001200 NO Predicted change in Energy=-2.053679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069588 -2.479883 -0.092071 2 6 0 1.531043 -1.183763 0.056574 3 6 0 0.812528 -0.109229 -0.441860 4 6 0 -0.951168 -0.124138 0.729284 5 6 0 -0.763385 -1.213302 1.564196 6 6 0 -0.706896 -2.500572 1.061315 7 1 0 0.531274 -2.734150 -0.985930 8 1 0 1.608140 -3.295367 0.353877 9 1 0 -1.309919 -2.745589 0.207029 10 1 0 -0.502369 -3.325853 1.717722 11 1 0 -1.586351 -0.238110 -0.129833 12 1 0 -0.922831 0.869779 1.136079 13 1 0 1.154914 0.893151 -0.261720 14 1 0 0.270424 -0.237740 -1.360886 15 1 0 -0.291104 -1.031994 2.514180 16 1 0 2.217650 -0.989350 0.862111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383823 0.000000 3 C 2.410069 1.385397 0.000000 4 C 3.210547 2.781495 2.117173 0.000000 5 C 2.776191 2.745577 2.779701 1.385142 0.000000 6 C 2.118164 2.784216 3.207289 2.411918 1.383164 7 H 1.073972 2.118975 2.695427 3.457131 3.239176 8 H 1.074208 2.133824 3.379005 4.092393 3.379941 9 H 2.412905 3.245459 3.446191 2.696935 2.118609 10 H 2.542059 3.388617 4.091383 3.380741 2.134144 11 H 3.475771 3.262997 2.422517 1.074490 2.120850 12 H 4.086358 3.376960 2.541617 1.074317 2.132588 13 H 3.378376 2.134562 1.074451 2.540186 3.383931 14 H 2.697362 2.119744 1.074709 2.423634 3.252166 15 H 3.277257 3.063181 3.287503 2.108493 1.076286 16 H 2.109550 1.076158 2.109342 3.287498 3.070774 6 7 8 9 10 6 C 0.000000 7 H 2.403920 0.000000 8 H 2.547854 1.808228 0.000000 9 H 1.073999 2.193917 2.973027 0.000000 10 H 1.074147 2.954363 2.513017 1.808601 0.000000 11 H 2.703887 3.383408 4.448098 2.545062 3.758009 12 H 3.378088 4.427826 4.936203 3.752846 4.256574 13 H 4.090735 3.751096 4.257706 4.419904 4.946188 14 H 3.455809 2.537853 3.752197 3.353379 4.428485 15 H 2.107231 3.977991 3.660177 3.049153 2.437369 16 H 3.297945 3.050155 2.438753 3.994653 3.686437 11 12 13 14 15 11 H 0.000000 12 H 1.808372 0.000000 13 H 2.968447 2.504279 0.000000 14 H 2.227803 2.980820 1.808149 0.000000 15 H 3.049381 2.432073 3.674612 3.995284 0.000000 16 H 4.002342 3.659787 2.436435 3.049315 3.004164 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 -1.057932 -1.206061 0.176676 2 6 0 -1.374724 0.001021 -0.421288 3 6 0 -1.057624 1.203980 0.188351 4 6 0 1.059508 1.207248 0.175572 5 6 0 1.370851 -0.002464 -0.422995 6 6 0 1.060209 -1.204646 0.186433 7 1 0 -1.095584 -1.274205 1.247823 8 1 0 -1.255833 -2.127866 -0.338138 9 1 0 1.098278 -1.262546 1.258194 10 1 0 1.257118 -2.131096 -0.320232 11 1 0 1.120557 1.282388 1.245692 12 1 0 1.249348 2.125374 -0.348986 13 1 0 -1.254759 2.129802 -0.320016 14 1 0 -1.107119 1.263591 1.260263 15 1 0 1.495198 -0.007209 -1.492064 16 1 0 -1.508929 0.007296 -1.489027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5269640 3.8295555 2.4136351 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5238600329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000256 -0.000870 -0.012904 Ang= 1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602391995 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 0.002741383 0.002290538 -0.000538005 2 6 -0.001908204 -0.000713670 -0.002545321 3 6 0.001780033 -0.001261418 0.001023283 4 6 0.000533343 -0.001431346 0.001792023 5 6 -0.001808050 -0.000673217 -0.001961643 6 6 -0.000958423 0.002323294 0.002356125 7 1 0.000330306 -0.000273703 -0.000584879 8 1 0.000232603 0.000544217 0.000098269 9 1 -0.000492298 -0.000314740 -0.000059732 10 1 -0.000194175 0.000615223 0.000404107 11 1 0.000296295 0.000100386 -0.000424955 12 1 -0.000396946 -0.000467231 0.000405817 13 1 0.000594491 -0.000606781 -0.000065972 14 1 -0.000533370 0.000173498 0.000253427 15 1 -0.001475853 -0.000118657 0.000792890 16 1 0.001258866 -0.000186393 -0.000945434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741383 RMS 0.001150527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003709103 RMS 0.000880340 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 --- -0.17808 0.00612 0.01209 0.01502 0.02021 Eigenvalues --- 0.02288 0.03938 0.04310 0.05243 0.06155 Eigenvalues --- 0.06326 0.06397 0.06488 0.06767 0.07279 Eigenvalues --- 0.07869 0.08080 0.08324 0.08568 0.08915 Eigenvalues --- 0.09688 0.10133 0.14761 0.14788 0.15791 Eigenvalues --- 0.18799 0.19193 0.25123 0.34331 0.34354 Eigenvalues --- 0.34424 0.34437 0.34443 0.34465 0.34536 Eigenvalues --- 0.34551 0.34600 0.36315 0.38531 0.40442 Eigenvalues --- 0.41662 0.469931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 1 0.59613 -0.57775 -0.16482 -0.16176 -0.15976 R5 R10 D36 D17 A1 1 0.14939 0.14920 -0.14814 0.13017 -0.11783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04076 -0.16482 0.00161 -0.17808 2 R2 -0.52056 0.59613 -0.00087 0.00612 3 R3 -0.00272 0.00468 -0.00211 0.01209 4 R4 -0.00185 0.00346 -0.00003 0.01502 5 R5 -0.06272 0.14939 -0.00013 0.02021 6 R6 -0.00405 -0.01175 -0.00101 0.02288 7 R7 0.34668 -0.57775 -0.00141 0.03938 8 R8 -0.00775 0.00330 0.00058 0.04310 9 R9 -0.00722 0.00212 -0.00032 0.05243 10 R10 -0.03580 0.14920 -0.00031 0.06155 11 R11 -0.00710 0.00426 -0.00053 0.06326 12 R12 -0.00797 0.00496 0.00074 0.06397 13 R13 0.02174 -0.16176 -0.00033 0.06488 14 R14 -0.00402 -0.01213 0.00036 0.06767 15 R15 -0.00252 0.00064 -0.00004 0.07279 16 R16 -0.00206 0.00078 -0.00036 0.07869 17 A1 0.15913 -0.11783 0.00058 0.08080 18 A2 0.00085 0.02202 -0.00034 0.08324 19 A3 -0.05020 0.02264 0.00011 0.08568 20 A4 -0.06755 0.00534 0.00021 0.08915 21 A5 0.02471 0.02575 -0.00048 0.09688 22 A6 -0.01386 0.00201 -0.00025 0.10133 23 A7 -0.02067 0.03293 -0.00019 0.14761 24 A8 -0.02735 -0.01720 0.00034 0.14788 25 A9 0.00729 -0.00822 0.00065 0.15791 26 A10 0.00381 0.08853 0.00405 0.18799 27 A11 0.07985 -0.04853 0.00125 0.19193 28 A12 0.05744 -0.04048 0.00177 0.25123 29 A13 -0.05232 0.01927 0.00045 0.34331 30 A14 0.01909 0.06479 -0.00024 0.34354 31 A15 -0.12745 -0.00029 0.00022 0.34424 32 A16 -0.01158 0.09500 -0.00012 0.34437 33 A17 -0.06216 0.01090 0.00028 0.34443 34 A18 -0.03977 0.05660 -0.00030 0.34465 35 A19 0.02337 -0.03342 -0.00006 0.34536 36 A20 0.01701 -0.04090 -0.00024 0.34551 37 A21 0.01776 -0.01134 0.00003 0.34600 38 A22 -0.01534 0.03110 -0.00050 0.36315 39 A23 -0.02036 -0.00907 0.00027 0.38531 40 A24 -0.00419 -0.01623 0.00006 0.40442 41 A25 0.15928 -0.10368 -0.00039 0.41662 42 A26 -0.00715 -0.01431 -0.00567 0.46993 43 A27 -0.02627 0.01614 0.000001000.00000 44 A28 0.04086 0.01407 0.000001000.00000 45 A29 0.02779 0.02243 0.000001000.00000 46 A30 -0.14044 0.01685 0.000001000.00000 47 D1 0.10610 0.04043 0.000001000.00000 48 D2 -0.00310 0.05853 0.000001000.00000 49 D3 0.12043 -0.01567 0.000001000.00000 50 D4 0.01123 0.00243 0.000001000.00000 51 D5 -0.01357 0.08097 0.000001000.00000 52 D6 -0.12278 0.09907 0.000001000.00000 53 D7 0.00622 0.00391 0.000001000.00000 54 D8 0.07515 -0.00407 0.000001000.00000 55 D9 -0.07392 0.01215 0.000001000.00000 56 D10 -0.00231 -0.00038 0.000001000.00000 57 D11 0.06662 -0.00836 0.000001000.00000 58 D12 -0.08245 0.00787 0.000001000.00000 59 D13 0.02405 -0.00685 0.000001000.00000 60 D14 0.09298 -0.01483 0.000001000.00000 61 D15 -0.05609 0.00139 0.000001000.00000 62 D16 -0.19831 0.06679 0.000001000.00000 63 D17 -0.22380 0.13017 0.000001000.00000 64 D18 -0.24286 -0.04914 0.000001000.00000 65 D19 -0.08153 0.05073 0.000001000.00000 66 D20 -0.10701 0.11412 0.000001000.00000 67 D21 -0.12608 -0.06519 0.000001000.00000 68 D22 0.00669 -0.00636 0.000001000.00000 69 D23 0.00307 0.00684 0.000001000.00000 70 D24 0.00482 0.00778 0.000001000.00000 71 D25 -0.06090 0.00535 0.000001000.00000 72 D26 -0.06452 0.01855 0.000001000.00000 73 D27 -0.06277 0.01948 0.000001000.00000 74 D28 0.07322 -0.01187 0.000001000.00000 75 D29 0.06961 0.00133 0.000001000.00000 76 D30 0.07136 0.00227 0.000001000.00000 77 D31 0.18462 -0.04242 0.000001000.00000 78 D32 0.07521 -0.03081 0.000001000.00000 79 D33 0.11174 0.01608 0.000001000.00000 80 D34 0.00233 0.02769 0.000001000.00000 81 D35 0.23415 -0.15976 0.000001000.00000 82 D36 0.12474 -0.14814 0.000001000.00000 83 D37 -0.10910 -0.05870 0.000001000.00000 84 D38 -0.20846 0.01515 0.000001000.00000 85 D39 -0.01737 -0.10106 0.000001000.00000 86 D40 0.00397 -0.07192 0.000001000.00000 87 D41 -0.09539 0.00192 0.000001000.00000 88 D42 0.09570 -0.11428 0.000001000.00000 RFO step: Lambda0=1.453241822D-05 Lambda=-7.68987006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02568867 RMS(Int)= 0.00041457 Iteration 2 RMS(Cart)= 0.00038851 RMS(Int)= 0.00012034 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61505 -0.00265 0.00000 -0.00415 -0.00418 2.61086 R2 4.00275 0.00371 0.00000 0.04673 0.04675 4.04950 R3 2.02951 0.00039 0.00000 0.00192 0.00192 2.03143 R4 2.02996 -0.00026 0.00000 -0.00093 -0.00093 2.02903 R5 2.61802 -0.00230 0.00000 -0.01645 -0.01639 2.60163 R6 2.03364 0.00006 0.00000 0.00228 0.00228 2.03592 R7 4.00088 0.00186 0.00000 0.06408 0.06406 4.06494 R8 2.03042 -0.00039 0.00000 -0.00254 -0.00254 2.02787 R9 2.03091 0.00003 0.00000 -0.00032 -0.00032 2.03058 R10 2.61754 -0.00210 0.00000 -0.01413 -0.01419 2.60335 R11 2.03049 0.00015 0.00000 -0.00003 -0.00003 2.03046 R12 2.03016 -0.00029 0.00000 -0.00162 -0.00162 2.02855 R13 2.61380 -0.00255 0.00000 -0.00497 -0.00493 2.60888 R14 2.03389 0.00003 0.00000 0.00202 0.00202 2.03591 R15 2.02956 0.00040 0.00000 0.00169 0.00169 2.03126 R16 2.02984 -0.00026 0.00000 -0.00183 -0.00183 2.02801 A1 1.80321 0.00028 0.00000 -0.00195 -0.00206 1.80115 A2 2.06951 0.00012 0.00000 0.01093 0.01089 2.08040 A3 2.09354 -0.00052 0.00000 -0.01546 -0.01539 2.07815 A4 1.60131 -0.00053 0.00000 0.00430 0.00439 1.60570 A5 1.75891 0.00080 0.00000 0.00395 0.00388 1.76279 A6 2.00103 0.00012 0.00000 0.00231 0.00229 2.00332 A7 2.11165 0.00016 0.00000 0.01015 0.00988 2.12153 A8 2.05146 -0.00015 0.00000 -0.00268 -0.00299 2.04847 A9 2.04889 -0.00006 0.00000 0.00664 0.00647 2.05535 A10 1.80037 0.00081 0.00000 -0.00651 -0.00644 1.79393 A11 2.09209 -0.00058 0.00000 0.00125 0.00111 2.09320 A12 2.06749 0.00023 0.00000 0.00665 0.00629 2.07378 A13 1.75106 0.00075 0.00000 0.00537 0.00545 1.75651 A14 1.62281 -0.00131 0.00000 -0.03360 -0.03368 1.58913 A15 1.99947 0.00019 0.00000 0.00993 0.00979 2.00926 A16 1.79880 0.00080 0.00000 0.00032 0.00019 1.79898 A17 1.62173 -0.00135 0.00000 -0.05075 -0.05062 1.57111 A18 1.75277 0.00086 0.00000 0.02196 0.02199 1.77475 A19 2.06995 0.00037 0.00000 0.00818 0.00772 2.07767 A20 2.08939 -0.00070 0.00000 0.00091 0.00078 2.09017 A21 2.00037 0.00015 0.00000 0.00482 0.00499 2.00536 A22 2.11553 -0.00010 0.00000 0.00386 0.00363 2.11916 A23 2.04773 -0.00002 0.00000 0.00807 0.00784 2.05557 A24 2.04853 0.00004 0.00000 0.00192 0.00167 2.05020 A25 1.79583 0.00068 0.00000 0.00064 0.00065 1.79648 A26 1.61081 -0.00092 0.00000 0.00192 0.00188 1.61269 A27 1.75236 0.00092 0.00000 -0.00174 -0.00172 1.75064 A28 2.06984 0.00016 0.00000 0.00060 0.00065 2.07048 A29 2.09514 -0.00068 0.00000 -0.00696 -0.00701 2.08813 A30 2.00172 0.00017 0.00000 0.00641 0.00642 2.00814 D1 -1.13774 0.00130 0.00000 0.00953 0.00947 -1.12826 D2 1.59720 0.00116 0.00000 0.04935 0.04923 1.64642 D3 0.59842 0.00088 0.00000 0.01710 0.01709 0.61551 D4 -2.94983 0.00074 0.00000 0.05692 0.05684 -2.89299 D5 -3.07485 0.00034 0.00000 0.01332 0.01331 -3.06155 D6 -0.33992 0.00020 0.00000 0.05314 0.05306 -0.28686 D7 -0.01129 0.00001 0.00000 -0.02573 -0.02580 -0.03709 D8 2.08370 0.00004 0.00000 -0.02444 -0.02447 2.05924 D9 -2.18155 0.00013 0.00000 -0.01766 -0.01770 -2.19925 D10 -2.10449 -0.00001 0.00000 -0.03803 -0.03807 -2.14256 D11 -0.00950 0.00002 0.00000 -0.03674 -0.03674 -0.04623 D12 2.00843 0.00011 0.00000 -0.02996 -0.02997 1.97847 D13 2.16276 -0.00011 0.00000 -0.04186 -0.04193 2.12083 D14 -2.02543 -0.00008 0.00000 -0.04057 -0.04059 -2.06602 D15 -0.00750 0.00001 0.00000 -0.03380 -0.03382 -0.04132 D16 1.14851 -0.00117 0.00000 0.01159 0.01151 1.16001 D17 3.07317 0.00006 0.00000 0.01429 0.01428 3.08745 D18 -0.61080 -0.00018 0.00000 0.05311 0.05319 -0.55761 D19 -1.58700 -0.00101 0.00000 -0.02609 -0.02629 -1.61328 D20 0.33766 0.00022 0.00000 -0.02339 -0.02351 0.31415 D21 2.93688 -0.00003 0.00000 0.01543 0.01540 2.95228 D22 -0.01241 0.00016 0.00000 -0.02119 -0.02124 -0.03366 D23 -2.11128 0.00003 0.00000 -0.01465 -0.01497 -2.12625 D24 2.15285 0.00005 0.00000 -0.01118 -0.01119 2.14166 D25 -2.18053 0.00018 0.00000 -0.02227 -0.02221 -2.20275 D26 2.00379 0.00005 0.00000 -0.01573 -0.01594 1.98785 D27 -0.01527 0.00007 0.00000 -0.01227 -0.01216 -0.02743 D28 2.08451 0.00017 0.00000 -0.02561 -0.02546 2.05905 D29 -0.01435 0.00004 0.00000 -0.01907 -0.01919 -0.03354 D30 -2.03341 0.00006 0.00000 -0.01561 -0.01541 -2.04882 D31 -1.14290 0.00133 0.00000 0.01309 0.01307 -1.12984 D32 1.59132 0.00112 0.00000 0.05120 0.05125 1.64257 D33 0.61501 0.00033 0.00000 -0.04425 -0.04438 0.57063 D34 -2.93395 0.00012 0.00000 -0.00614 -0.00619 -2.94014 D35 -3.06735 0.00003 0.00000 -0.01476 -0.01477 -3.08212 D36 -0.33312 -0.00018 0.00000 0.02335 0.02342 -0.30970 D37 1.15359 -0.00154 0.00000 0.01053 0.01046 1.16404 D38 -0.58957 -0.00091 0.00000 0.00768 0.00763 -0.58194 D39 3.07808 -0.00024 0.00000 0.00563 0.00559 3.08367 D40 -1.58046 -0.00132 0.00000 -0.02897 -0.02900 -1.60946 D41 2.95957 -0.00069 0.00000 -0.03183 -0.03183 2.92774 D42 0.34404 -0.00002 0.00000 -0.03387 -0.03386 0.31018 Item Value Threshold Converged? Maximum Force 0.003709 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.078325 0.001800 NO RMS Displacement 0.025728 0.001200 NO Predicted change in Energy=-3.949204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084309 -2.479320 -0.094379 2 6 0 1.534474 -1.180360 0.043102 3 6 0 0.821631 -0.114078 -0.457157 4 6 0 -0.956485 -0.120271 0.753368 5 6 0 -0.773705 -1.214593 1.570019 6 6 0 -0.723099 -2.495184 1.056731 7 1 0 0.560799 -2.760876 -0.990070 8 1 0 1.633047 -3.274028 0.374864 9 1 0 -1.322722 -2.729054 0.195827 10 1 0 -0.526245 -3.322147 1.711779 11 1 0 -1.558365 -0.223877 -0.130658 12 1 0 -0.936879 0.867331 1.173581 13 1 0 1.170006 0.887445 -0.292408 14 1 0 0.238754 -0.253417 -1.349050 15 1 0 -0.332552 -1.049827 2.539004 16 1 0 2.248568 -0.983852 0.825511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381610 0.000000 3 C 2.407276 1.376722 0.000000 4 C 3.232434 2.798776 2.151071 0.000000 5 C 2.796779 2.767732 2.804581 1.377632 0.000000 6 C 2.142901 2.802292 3.216786 2.405558 1.380557 7 H 1.074988 2.124504 2.712484 3.509205 3.275049 8 H 1.073715 2.122081 3.366889 4.098186 3.385576 9 H 2.437291 3.253513 3.444233 2.692718 2.117407 10 H 2.562508 3.408563 4.100337 3.369818 2.126762 11 H 3.474488 3.242022 2.404796 1.074474 2.118846 12 H 4.110109 3.402735 2.591299 1.073462 2.125605 13 H 3.373672 2.126316 1.073105 2.575093 3.415437 14 H 2.691432 2.115703 1.074538 2.422082 3.235722 15 H 3.314461 3.119671 3.344360 2.107573 1.077356 16 H 2.106685 1.077362 2.106631 3.320142 3.121164 6 7 8 9 10 6 C 0.000000 7 H 2.430715 0.000000 8 H 2.573512 1.809996 0.000000 9 H 1.074895 2.225987 3.010918 0.000000 10 H 1.073177 2.965920 2.540119 1.812249 0.000000 11 H 2.695625 3.415525 4.443432 2.537327 3.749550 12 H 3.371329 4.481998 4.938960 3.746847 4.243820 13 H 4.104412 3.764055 4.239990 4.419404 4.961320 14 H 3.426144 2.553416 3.747002 3.309627 4.401250 15 H 2.106826 4.022453 3.673439 3.048067 2.425955 16 H 3.341914 3.050035 2.413888 4.024468 3.735329 11 12 13 14 15 11 H 0.000000 12 H 1.810530 0.000000 13 H 2.950459 2.566806 0.000000 14 H 2.171403 3.000309 1.812536 0.000000 15 H 3.051541 2.430037 3.745343 4.009690 0.000000 16 H 3.998069 3.700689 2.432034 3.049853 3.098804 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 -1.091474 -1.190484 0.164005 2 6 0 -1.383594 0.028370 -0.417293 3 6 0 -1.054669 1.216300 0.195891 4 6 0 1.095985 1.189358 0.163170 5 6 0 1.383606 -0.025810 -0.418645 6 6 0 1.051016 -1.215532 0.197703 7 1 0 -1.146949 -1.288350 1.233090 8 1 0 -1.298345 -2.091700 -0.381776 9 1 0 1.078589 -1.264799 1.271114 10 1 0 1.240059 -2.144675 -0.304955 11 1 0 1.113652 1.272019 1.234314 12 1 0 1.316817 2.098041 -0.363944 13 1 0 -1.248753 2.147237 -0.301343 14 1 0 -1.057449 1.263238 1.269400 15 1 0 1.547345 -0.046491 -1.483284 16 1 0 -1.550187 0.042265 -1.481606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5484105 3.7571381 2.3875330 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0211305631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000574 0.000877 0.008087 Ang= -0.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602634200 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 -0.001943160 -0.002229150 0.001842678 2 6 0.001540320 0.000431359 -0.000741793 3 6 0.001114748 0.001098600 -0.000438407 4 6 -0.001451720 0.000758315 -0.000008101 5 6 -0.001151073 0.001001378 0.001217157 6 6 0.003131603 -0.001713905 -0.001599109 7 1 -0.000165721 0.000421664 0.000671787 8 1 -0.000096828 -0.000820710 -0.000566928 9 1 0.000510881 -0.000521918 0.000310291 10 1 -0.000515036 -0.000669280 0.000063787 11 1 -0.000853705 0.000131562 0.001132735 12 1 0.000653541 0.000451107 -0.000405194 13 1 -0.000132914 0.000532673 -0.000077948 14 1 0.000759417 0.000578362 -0.000064130 15 1 -0.000915198 0.000227611 -0.000555063 16 1 -0.000485155 0.000322331 -0.000781764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131603 RMS 0.001009198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002839878 RMS 0.000688050 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 --- -0.18024 0.00554 0.01497 0.01841 0.01966 Eigenvalues --- 0.01991 0.04038 0.04309 0.05248 0.06141 Eigenvalues --- 0.06295 0.06435 0.06468 0.06791 0.07146 Eigenvalues --- 0.07833 0.08095 0.08305 0.08648 0.08918 Eigenvalues --- 0.09658 0.10043 0.14930 0.14979 0.15672 Eigenvalues --- 0.17282 0.19157 0.24357 0.34334 0.34355 Eigenvalues --- 0.34426 0.34438 0.34444 0.34465 0.34536 Eigenvalues --- 0.34554 0.34600 0.36047 0.38612 0.40464 Eigenvalues --- 0.41659 0.469651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61148 -0.56074 0.16466 0.16169 -0.15245 R10 D36 D35 D17 D20 1 -0.15178 0.14964 0.14868 -0.12462 -0.12120 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03948 0.16466 0.00288 -0.18024 2 R2 -0.51749 -0.56074 0.00018 0.00554 3 R3 -0.00250 -0.00487 -0.00002 0.01497 4 R4 -0.00203 -0.00346 -0.00099 0.01841 5 R5 -0.06466 -0.15245 -0.00079 0.01966 6 R6 -0.00379 0.01130 0.00001 0.01991 7 R7 0.35719 0.61148 0.00059 0.04038 8 R8 -0.00818 -0.00365 -0.00048 0.04309 9 R9 -0.00734 -0.00280 0.00016 0.05248 10 R10 -0.03871 -0.15178 0.00009 0.06141 11 R11 -0.00717 -0.00488 -0.00066 0.06295 12 R12 -0.00827 -0.00520 0.00008 0.06435 13 R13 0.02111 0.16169 -0.00031 0.06468 14 R14 -0.00379 0.01159 -0.00022 0.06791 15 R15 -0.00234 -0.00081 -0.00034 0.07146 16 R16 -0.00236 -0.00097 -0.00005 0.07833 17 A1 0.15884 0.11242 -0.00057 0.08095 18 A2 0.00122 -0.01829 -0.00005 0.08305 19 A3 -0.05163 -0.02474 -0.00017 0.08648 20 A4 -0.06821 -0.00564 -0.00047 0.08918 21 A5 0.02753 -0.02759 0.00025 0.09658 22 A6 -0.01366 0.00023 0.00092 0.10043 23 A7 -0.01915 -0.02776 0.00014 0.14930 24 A8 -0.02474 0.01601 0.00029 0.14979 25 A9 0.00891 0.00944 0.00047 0.15672 26 A10 0.00199 -0.09525 0.00173 0.17282 27 A11 0.07898 0.04944 -0.00006 0.19157 28 A12 0.05752 0.03948 0.00197 0.24357 29 A13 -0.04942 -0.01950 -0.00043 0.34334 30 A14 0.01512 -0.07507 0.00020 0.34355 31 A15 -0.12615 0.00255 -0.00045 0.34426 32 A16 -0.01180 -0.09934 0.00019 0.34438 33 A17 -0.06876 -0.02715 -0.00027 0.34444 34 A18 -0.03712 -0.05049 0.00032 0.34465 35 A19 0.02271 0.03323 -0.00016 0.34536 36 A20 0.01738 0.04315 0.00049 0.34554 37 A21 0.01691 0.01173 -0.00004 0.34600 38 A22 -0.01367 -0.02539 -0.00202 0.36047 39 A23 -0.01705 0.00945 0.00002 0.38612 40 A24 -0.00363 0.01512 -0.00022 0.40464 41 A25 0.16091 0.09843 -0.00002 0.41659 42 A26 -0.00884 0.01413 0.00408 0.46965 43 A27 -0.02483 -0.02087 0.000001000.00000 44 A28 0.04079 -0.01228 0.000001000.00000 45 A29 0.02609 -0.02302 0.000001000.00000 46 A30 -0.13894 -0.01247 0.000001000.00000 47 D1 0.10853 -0.04542 0.000001000.00000 48 D2 0.00368 -0.05010 0.000001000.00000 49 D3 0.12414 0.01009 0.000001000.00000 50 D4 0.01929 0.00542 0.000001000.00000 51 D5 -0.01015 -0.07679 0.000001000.00000 52 D6 -0.11500 -0.08147 0.000001000.00000 53 D7 0.00167 -0.01124 0.000001000.00000 54 D8 0.07083 -0.00206 0.000001000.00000 55 D9 -0.07696 -0.01453 0.000001000.00000 56 D10 -0.00811 -0.01069 0.000001000.00000 57 D11 0.06105 -0.00151 0.000001000.00000 58 D12 -0.08674 -0.01398 0.000001000.00000 59 D13 0.01815 -0.00597 0.000001000.00000 60 D14 0.08731 0.00321 0.000001000.00000 61 D15 -0.06049 -0.00925 0.000001000.00000 62 D16 -0.19848 -0.05642 0.000001000.00000 63 D17 -0.22235 -0.12462 0.000001000.00000 64 D18 -0.23540 0.07629 0.000001000.00000 65 D19 -0.08644 -0.05300 0.000001000.00000 66 D20 -0.11031 -0.12120 0.000001000.00000 67 D21 -0.12336 0.07970 0.000001000.00000 68 D22 0.00460 0.00318 0.000001000.00000 69 D23 0.00110 -0.01065 0.000001000.00000 70 D24 0.00318 -0.01147 0.000001000.00000 71 D25 -0.06268 -0.00668 0.000001000.00000 72 D26 -0.06619 -0.02051 0.000001000.00000 73 D27 -0.06411 -0.02133 0.000001000.00000 74 D28 0.06864 0.00921 0.000001000.00000 75 D29 0.06514 -0.00462 0.000001000.00000 76 D30 0.06722 -0.00543 0.000001000.00000 77 D31 0.18744 0.03593 0.000001000.00000 78 D32 0.08199 0.03689 0.000001000.00000 79 D33 0.10602 -0.04467 0.000001000.00000 80 D34 0.00057 -0.04371 0.000001000.00000 81 D35 0.23380 0.14868 0.000001000.00000 82 D36 0.12834 0.14964 0.000001000.00000 83 D37 -0.10946 0.06924 0.000001000.00000 84 D38 -0.20817 -0.00204 0.000001000.00000 85 D39 -0.01750 0.10088 0.000001000.00000 86 D40 -0.00161 0.06939 0.000001000.00000 87 D41 -0.10032 -0.00189 0.000001000.00000 88 D42 0.09035 0.10104 0.000001000.00000 RFO step: Lambda0=4.596758057D-05 Lambda=-2.15632307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00725478 RMS(Int)= 0.00005017 Iteration 2 RMS(Cart)= 0.00004424 RMS(Int)= 0.00002419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 0.00273 0.00000 0.00340 0.00339 2.61426 R2 4.04950 -0.00153 0.00000 -0.01650 -0.01649 4.03301 R3 2.03143 -0.00059 0.00000 -0.00100 -0.00100 2.03044 R4 2.02903 0.00031 0.00000 0.00099 0.00099 2.03002 R5 2.60163 0.00146 0.00000 0.00829 0.00829 2.60992 R6 2.03592 -0.00083 0.00000 -0.00136 -0.00136 2.03456 R7 4.06494 0.00211 0.00000 -0.02654 -0.02655 4.03838 R8 2.02787 0.00044 0.00000 0.00149 0.00149 2.02936 R9 2.03058 -0.00043 0.00000 -0.00052 -0.00052 2.03007 R10 2.60335 0.00138 0.00000 0.00794 0.00793 2.61128 R11 2.03046 -0.00047 0.00000 -0.00053 -0.00053 2.02993 R12 2.02855 0.00027 0.00000 0.00104 0.00104 2.02959 R13 2.60888 0.00284 0.00000 0.00372 0.00374 2.61261 R14 2.03591 -0.00084 0.00000 -0.00129 -0.00129 2.03461 R15 2.03126 -0.00042 0.00000 -0.00068 -0.00068 2.03057 R16 2.02801 0.00046 0.00000 0.00142 0.00142 2.02943 A1 1.80115 0.00030 0.00000 0.00304 0.00302 1.80417 A2 2.08040 -0.00013 0.00000 -0.00337 -0.00338 2.07703 A3 2.07815 0.00033 0.00000 0.00354 0.00354 2.08169 A4 1.60570 -0.00049 0.00000 0.00004 0.00006 1.60575 A5 1.76279 0.00002 0.00000 0.00245 0.00244 1.76523 A6 2.00332 -0.00015 0.00000 -0.00337 -0.00337 1.99995 A7 2.12153 0.00106 0.00000 0.00012 0.00010 2.12162 A8 2.04847 -0.00025 0.00000 0.00064 0.00062 2.04909 A9 2.05535 -0.00086 0.00000 -0.00362 -0.00362 2.05173 A10 1.79393 -0.00034 0.00000 0.00577 0.00575 1.79968 A11 2.09320 0.00029 0.00000 -0.00228 -0.00234 2.09086 A12 2.07378 -0.00006 0.00000 -0.00198 -0.00206 2.07172 A13 1.75651 0.00039 0.00000 0.00381 0.00384 1.76035 A14 1.58913 0.00008 0.00000 0.01081 0.01080 1.59993 A15 2.00926 -0.00031 0.00000 -0.00565 -0.00573 2.00354 A16 1.79898 -0.00029 0.00000 0.00510 0.00507 1.80405 A17 1.57111 0.00060 0.00000 0.01530 0.01532 1.58643 A18 1.77475 -0.00013 0.00000 -0.00175 -0.00173 1.77302 A19 2.07767 -0.00018 0.00000 -0.00480 -0.00491 2.07276 A20 2.09017 0.00025 0.00000 -0.00034 -0.00036 2.08981 A21 2.00536 -0.00016 0.00000 -0.00402 -0.00407 2.00129 A22 2.11916 0.00099 0.00000 -0.00066 -0.00068 2.11849 A23 2.05557 -0.00067 0.00000 -0.00189 -0.00189 2.05368 A24 2.05020 -0.00036 0.00000 0.00026 0.00025 2.05046 A25 1.79648 0.00025 0.00000 0.00465 0.00464 1.80112 A26 1.61269 -0.00039 0.00000 -0.00144 -0.00144 1.61125 A27 1.75064 0.00020 0.00000 0.00568 0.00567 1.75630 A28 2.07048 0.00006 0.00000 -0.00132 -0.00132 2.06916 A29 2.08813 0.00024 0.00000 0.00240 0.00236 2.09049 A30 2.00814 -0.00036 0.00000 -0.00597 -0.00598 2.00216 D1 -1.12826 0.00035 0.00000 0.00550 0.00551 -1.12276 D2 1.64642 0.00003 0.00000 -0.00397 -0.00398 1.64244 D3 0.61551 -0.00009 0.00000 0.00627 0.00626 0.62177 D4 -2.89299 -0.00041 0.00000 -0.00321 -0.00323 -2.89622 D5 -3.06155 -0.00003 0.00000 -0.00124 -0.00124 -3.06278 D6 -0.28686 -0.00036 0.00000 -0.01071 -0.01072 -0.29759 D7 -0.03709 0.00007 0.00000 0.00840 0.00841 -0.02869 D8 2.05924 0.00007 0.00000 0.00746 0.00745 2.06669 D9 -2.19925 -0.00036 0.00000 0.00178 0.00176 -2.19749 D10 -2.14256 0.00029 0.00000 0.01136 0.01137 -2.13120 D11 -0.04623 0.00029 0.00000 0.01041 0.01041 -0.03582 D12 1.97847 -0.00014 0.00000 0.00474 0.00473 1.98319 D13 2.12083 0.00056 0.00000 0.01449 0.01450 2.13533 D14 -2.06602 0.00056 0.00000 0.01354 0.01354 -2.05248 D15 -0.04132 0.00013 0.00000 0.00786 0.00785 -0.03347 D16 1.16001 -0.00076 0.00000 -0.01279 -0.01281 1.14720 D17 3.08745 -0.00039 0.00000 -0.00507 -0.00510 3.08235 D18 -0.55761 -0.00065 0.00000 -0.02837 -0.02835 -0.58596 D19 -1.61328 -0.00057 0.00000 -0.00414 -0.00416 -1.61745 D20 0.31415 -0.00019 0.00000 0.00358 0.00355 0.31770 D21 2.95228 -0.00045 0.00000 -0.01971 -0.01970 2.93258 D22 -0.03366 0.00020 0.00000 0.00904 0.00904 -0.02461 D23 -2.12625 0.00026 0.00000 0.00923 0.00919 -2.11706 D24 2.14166 0.00030 0.00000 0.01002 0.01000 2.15165 D25 -2.20275 -0.00015 0.00000 0.00780 0.00782 -2.19493 D26 1.98785 -0.00008 0.00000 0.00799 0.00796 1.99581 D27 -0.02743 -0.00004 0.00000 0.00877 0.00877 -0.01866 D28 2.05905 0.00011 0.00000 0.01081 0.01083 2.06989 D29 -0.03354 0.00017 0.00000 0.01099 0.01098 -0.02256 D30 -2.04882 0.00021 0.00000 0.01178 0.01179 -2.03703 D31 -1.12984 0.00055 0.00000 0.00469 0.00470 -1.12514 D32 1.64257 0.00035 0.00000 -0.00224 -0.00223 1.64034 D33 0.57063 0.00103 0.00000 0.02434 0.02431 0.59494 D34 -2.94014 0.00083 0.00000 0.01741 0.01737 -2.92276 D35 -3.08212 0.00080 0.00000 0.00342 0.00344 -3.07868 D36 -0.30970 0.00060 0.00000 -0.00351 -0.00350 -0.31320 D37 1.16404 -0.00036 0.00000 -0.01361 -0.01363 1.15042 D38 -0.58194 -0.00006 0.00000 -0.01423 -0.01424 -0.59618 D39 3.08367 0.00017 0.00000 -0.00230 -0.00230 3.08138 D40 -1.60946 -0.00009 0.00000 -0.00626 -0.00627 -1.61573 D41 2.92774 0.00020 0.00000 -0.00688 -0.00688 2.92086 D42 0.31018 0.00043 0.00000 0.00505 0.00505 0.31523 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.023987 0.001800 NO RMS Displacement 0.007249 0.001200 NO Predicted change in Energy=-8.545180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079662 -2.481557 -0.093595 2 6 0 1.535153 -1.182337 0.041929 3 6 0 0.818007 -0.109808 -0.450867 4 6 0 -0.952746 -0.119761 0.745458 5 6 0 -0.775004 -1.214288 1.570002 6 6 0 -0.715900 -2.497893 1.059837 7 1 0 0.552298 -2.758125 -0.987945 8 1 0 1.629314 -3.281560 0.366699 9 1 0 -1.316580 -2.737716 0.201762 10 1 0 -0.521567 -3.324623 1.717155 11 1 0 -1.564534 -0.226848 -0.130975 12 1 0 -0.936738 0.869754 1.162723 13 1 0 1.170458 0.890498 -0.282307 14 1 0 0.247803 -0.240723 -1.351850 15 1 0 -0.338331 -1.044295 2.539352 16 1 0 2.250241 -0.986826 0.822687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383406 0.000000 3 C 2.412737 1.381110 0.000000 4 C 3.226883 2.795293 2.137021 0.000000 5 C 2.795230 2.769992 2.800263 1.381830 0.000000 6 C 2.134177 2.798940 3.215283 2.410485 1.382535 7 H 1.074460 2.123618 2.715260 3.497257 3.269289 8 H 1.074240 2.126283 3.374410 4.099690 3.391503 9 H 2.427927 3.252251 3.447940 2.698457 2.118069 10 H 2.559982 3.409673 4.102416 3.376574 2.130587 11 H 3.475181 3.248217 2.406768 1.074192 2.119367 12 H 4.107978 3.402573 2.577274 1.074014 2.129616 13 H 3.378552 2.129502 1.073893 2.566110 3.412623 14 H 2.701210 2.118142 1.074264 2.419639 3.245178 15 H 3.317957 3.125080 3.339430 2.109579 1.076672 16 H 2.108092 1.076642 2.107699 3.319170 3.124473 6 7 8 9 10 6 C 0.000000 7 H 2.422696 0.000000 8 H 2.567996 1.808040 0.000000 9 H 1.074534 2.215519 3.000210 0.000000 10 H 1.073926 2.965075 2.540054 1.809122 0.000000 11 H 2.701084 3.409213 4.447427 2.544927 3.754941 12 H 3.376447 4.472594 4.944864 3.752541 4.251183 13 H 4.103765 3.767293 4.247096 4.425338 4.962665 14 H 3.440897 2.561729 3.756151 3.331063 4.418276 15 H 2.108192 4.021475 3.687466 3.047782 2.430943 16 H 3.337298 3.049410 2.420595 4.021614 3.734741 11 12 13 14 15 11 H 0.000000 12 H 1.808402 0.000000 13 H 2.958301 2.555155 0.000000 14 H 2.185244 2.993221 1.809662 0.000000 15 H 3.049991 2.432443 3.739201 4.016309 0.000000 16 H 4.004940 3.703964 2.431314 3.048777 3.106597 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 -1.081669 -1.196933 0.167216 2 6 0 -1.384806 0.020268 -0.416173 3 6 0 -1.053519 1.215520 0.191352 4 6 0 1.083273 1.195931 0.166978 5 6 0 1.384905 -0.019186 -0.417796 6 6 0 1.052287 -1.214218 0.192669 7 1 0 -1.132725 -1.289289 1.236482 8 1 0 -1.290173 -2.103411 -0.370199 9 1 0 1.082512 -1.268853 1.265388 10 1 0 1.248862 -2.142688 -0.309942 11 1 0 1.113016 1.275741 1.237788 12 1 0 1.301398 2.107914 -0.356677 13 1 0 -1.253116 2.143120 -0.311604 14 1 0 -1.072067 1.271573 1.263992 15 1 0 1.552684 -0.034297 -1.481207 16 1 0 -1.553208 0.031899 -1.479500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342875 3.7729741 2.3885303 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9770618954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000164 -0.000008 -0.002248 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602730346 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 0.000288497 0.000219069 0.000788495 2 6 -0.000305274 0.000003984 -0.001258412 3 6 0.001856802 -0.000531120 0.000182090 4 6 -0.000971851 -0.000985046 0.001067812 5 6 -0.000981134 0.000453773 -0.000613950 6 6 0.000929224 0.000269042 0.000083378 7 1 -0.000533228 0.000324184 0.000314752 8 1 -0.000121618 -0.000136665 -0.000278055 9 1 0.000466707 -0.000284806 -0.000207807 10 1 -0.000150802 0.000115128 0.000147977 11 1 -0.000433154 0.000063431 0.000274970 12 1 0.000565153 -0.000040757 -0.000103275 13 1 -0.000021135 -0.000027554 0.000095737 14 1 0.000005893 0.000240437 -0.000045528 15 1 -0.000445111 0.000174001 -0.000183978 16 1 -0.000148968 0.000142898 -0.000264208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856802 RMS 0.000535787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383794 RMS 0.000315362 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17239 0.00155 0.01560 0.01640 0.01881 Eigenvalues --- 0.01997 0.04022 0.04309 0.05249 0.06147 Eigenvalues --- 0.06203 0.06428 0.06465 0.06783 0.07257 Eigenvalues --- 0.07827 0.08065 0.08328 0.08641 0.08897 Eigenvalues --- 0.09702 0.10174 0.14835 0.14937 0.15538 Eigenvalues --- 0.16375 0.19197 0.24140 0.34334 0.34356 Eigenvalues --- 0.34425 0.34438 0.34444 0.34468 0.34537 Eigenvalues --- 0.34558 0.34600 0.35878 0.38594 0.40468 Eigenvalues --- 0.41643 0.472331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59487 -0.58414 0.16719 0.16412 -0.14841 D36 R10 D35 D17 D20 1 0.14780 -0.14777 0.14524 -0.13227 -0.12690 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04009 0.16719 0.00146 -0.17239 2 R2 -0.51642 -0.58414 0.00051 0.00155 3 R3 -0.00258 -0.00451 0.00004 0.01560 4 R4 -0.00183 -0.00282 -0.00032 0.01640 5 R5 -0.06353 -0.14841 -0.00012 0.01881 6 R6 -0.00392 0.01203 0.00001 0.01997 7 R7 0.35253 0.59487 0.00030 0.04022 8 R8 -0.00788 -0.00306 -0.00023 0.04309 9 R9 -0.00732 -0.00284 0.00011 0.05249 10 R10 -0.03682 -0.14777 0.00010 0.06147 11 R11 -0.00716 -0.00481 0.00037 0.06203 12 R12 -0.00803 -0.00465 -0.00013 0.06428 13 R13 0.02159 0.16412 0.00019 0.06465 14 R14 -0.00391 0.01250 -0.00013 0.06783 15 R15 -0.00237 -0.00044 0.00021 0.07257 16 R16 -0.00211 -0.00031 -0.00006 0.07827 17 A1 0.15790 0.11684 -0.00015 0.08065 18 A2 0.00099 -0.02050 -0.00019 0.08328 19 A3 -0.05195 -0.02459 -0.00013 0.08641 20 A4 -0.06752 -0.00255 -0.00017 0.08897 21 A5 0.02773 -0.02496 -0.00009 0.09702 22 A6 -0.01411 -0.00382 -0.00003 0.10174 23 A7 -0.01906 -0.02749 0.00046 0.14835 24 A8 -0.02527 0.01648 0.00010 0.14937 25 A9 0.00814 0.00792 0.00085 0.15538 26 A10 0.00265 -0.08978 0.00111 0.16375 27 A11 0.07937 0.04767 -0.00001 0.19197 28 A12 0.05801 0.04124 0.00092 0.24140 29 A13 -0.04972 -0.01480 0.00000 0.34334 30 A14 0.01706 -0.06955 0.00001 0.34356 31 A15 -0.12777 -0.00139 -0.00003 0.34425 32 A16 -0.01170 -0.09433 0.00002 0.34438 33 A17 -0.06620 -0.01986 -0.00003 0.34444 34 A18 -0.03698 -0.04898 -0.00007 0.34468 35 A19 0.02297 0.02953 0.00002 0.34537 36 A20 0.01763 0.04592 -0.00004 0.34558 37 A21 0.01720 0.00881 0.00003 0.34600 38 A22 -0.01409 -0.02916 -0.00076 0.35878 39 A23 -0.01770 0.01105 0.00005 0.38594 40 A24 -0.00349 0.01759 -0.00008 0.40468 41 A25 0.16009 0.10592 -0.00044 0.41643 42 A26 -0.00799 0.01393 -0.00137 0.47233 43 A27 -0.02505 -0.01466 0.000001000.00000 44 A28 0.04070 -0.01507 0.000001000.00000 45 A29 0.02621 -0.02192 0.000001000.00000 46 A30 -0.14077 -0.01926 0.000001000.00000 47 D1 0.10883 -0.04074 0.000001000.00000 48 D2 0.00289 -0.04784 0.000001000.00000 49 D3 0.12411 0.01992 0.000001000.00000 50 D4 0.01818 0.01282 0.000001000.00000 51 D5 -0.01047 -0.07917 0.000001000.00000 52 D6 -0.11640 -0.08628 0.000001000.00000 53 D7 0.00345 0.00032 0.000001000.00000 54 D8 0.07276 0.00803 0.000001000.00000 55 D9 -0.07693 -0.01056 0.000001000.00000 56 D10 -0.00605 0.00139 0.000001000.00000 57 D11 0.06326 0.00909 0.000001000.00000 58 D12 -0.08644 -0.00949 0.000001000.00000 59 D13 0.02063 0.00922 0.000001000.00000 60 D14 0.08994 0.01693 0.000001000.00000 61 D15 -0.05975 -0.00165 0.000001000.00000 62 D16 -0.19867 -0.07316 0.000001000.00000 63 D17 -0.22152 -0.13227 0.000001000.00000 64 D18 -0.23936 0.04911 0.000001000.00000 65 D19 -0.08569 -0.06778 0.000001000.00000 66 D20 -0.10855 -0.12690 0.000001000.00000 67 D21 -0.12639 0.05448 0.000001000.00000 68 D22 0.00557 0.01753 0.000001000.00000 69 D23 0.00223 0.00705 0.000001000.00000 70 D24 0.00433 0.00827 0.000001000.00000 71 D25 -0.06214 0.00642 0.000001000.00000 72 D26 -0.06547 -0.00407 0.000001000.00000 73 D27 -0.06338 -0.00284 0.000001000.00000 74 D28 0.07125 0.02546 0.000001000.00000 75 D29 0.06791 0.01497 0.000001000.00000 76 D30 0.07001 0.01620 0.000001000.00000 77 D31 0.18671 0.03922 0.000001000.00000 78 D32 0.08078 0.04178 0.000001000.00000 79 D33 0.10874 -0.03052 0.000001000.00000 80 D34 0.00280 -0.02796 0.000001000.00000 81 D35 0.23269 0.14524 0.000001000.00000 82 D36 0.12676 0.14780 0.000001000.00000 83 D37 -0.11045 0.05378 0.000001000.00000 84 D38 -0.20974 -0.02066 0.000001000.00000 85 D39 -0.01735 0.09945 0.000001000.00000 86 D40 -0.00178 0.05255 0.000001000.00000 87 D41 -0.10107 -0.02189 0.000001000.00000 88 D42 0.09131 0.09822 0.000001000.00000 RFO step: Lambda0=1.232298555D-05 Lambda=-1.88466727D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03731872 RMS(Int)= 0.00059843 Iteration 2 RMS(Cart)= 0.00074982 RMS(Int)= 0.00016802 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61426 -0.00035 0.00000 -0.01030 -0.01030 2.60396 R2 4.03301 -0.00028 0.00000 -0.00501 -0.00499 4.02802 R3 2.03044 -0.00008 0.00000 0.00039 0.00039 2.03082 R4 2.03002 -0.00008 0.00000 -0.00116 -0.00116 2.02885 R5 2.60992 -0.00097 0.00000 0.00183 0.00180 2.61172 R6 2.03456 -0.00026 0.00000 0.00023 0.00023 2.03479 R7 4.03838 0.00138 0.00000 -0.02376 -0.02378 4.01461 R8 2.02936 -0.00002 0.00000 0.00004 0.00004 2.02940 R9 2.03007 0.00001 0.00000 0.00130 0.00130 2.03136 R10 2.61128 -0.00107 0.00000 -0.00117 -0.00115 2.61013 R11 2.02993 0.00002 0.00000 0.00192 0.00192 2.03185 R12 2.02959 -0.00007 0.00000 -0.00074 -0.00074 2.02885 R13 2.61261 -0.00017 0.00000 -0.00663 -0.00662 2.60599 R14 2.03461 -0.00032 0.00000 -0.00017 -0.00017 2.03445 R15 2.03057 -0.00003 0.00000 0.00030 0.00030 2.03087 R16 2.02943 -0.00003 0.00000 -0.00065 -0.00065 2.02878 A1 1.80417 0.00029 0.00000 -0.00033 -0.00086 1.80331 A2 2.07703 0.00003 0.00000 -0.00340 -0.00342 2.07360 A3 2.08169 0.00002 0.00000 0.00810 0.00818 2.08986 A4 1.60575 -0.00061 0.00000 -0.01328 -0.01321 1.59254 A5 1.76523 0.00007 0.00000 -0.00192 -0.00164 1.76359 A6 1.99995 0.00006 0.00000 0.00284 0.00276 2.00271 A7 2.12162 0.00030 0.00000 -0.00087 -0.00124 2.12039 A8 2.04909 -0.00008 0.00000 0.00222 0.00238 2.05147 A9 2.05173 -0.00028 0.00000 -0.00217 -0.00202 2.04971 A10 1.79968 0.00003 0.00000 0.00942 0.00876 1.80844 A11 2.09086 -0.00002 0.00000 -0.00964 -0.00958 2.08127 A12 2.07172 0.00007 0.00000 0.00568 0.00566 2.07738 A13 1.76035 0.00025 0.00000 0.00821 0.00856 1.76891 A14 1.59993 -0.00032 0.00000 0.00000 0.00014 1.60007 A15 2.00354 -0.00004 0.00000 -0.00488 -0.00496 1.99858 A16 1.80405 0.00002 0.00000 0.00305 0.00248 1.80653 A17 1.58643 0.00007 0.00000 0.02230 0.02245 1.60889 A18 1.77302 -0.00008 0.00000 -0.01209 -0.01178 1.76125 A19 2.07276 0.00005 0.00000 -0.00741 -0.00747 2.06529 A20 2.08981 -0.00007 0.00000 0.00099 0.00105 2.09086 A21 2.00129 0.00003 0.00000 -0.00007 -0.00006 2.00123 A22 2.11849 0.00024 0.00000 -0.00558 -0.00582 2.11267 A23 2.05368 -0.00026 0.00000 -0.00059 -0.00049 2.05319 A24 2.05046 -0.00004 0.00000 0.00580 0.00588 2.05634 A25 1.80112 0.00027 0.00000 0.00704 0.00651 1.80763 A26 1.61125 -0.00058 0.00000 -0.02289 -0.02275 1.58850 A27 1.75630 0.00019 0.00000 0.01096 0.01120 1.76751 A28 2.06916 0.00015 0.00000 0.00510 0.00515 2.07431 A29 2.09049 -0.00010 0.00000 -0.00082 -0.00082 2.08967 A30 2.00216 -0.00001 0.00000 -0.00241 -0.00239 1.99978 D1 -1.12276 0.00038 0.00000 -0.01770 -0.01748 -1.14024 D2 1.64244 0.00015 0.00000 -0.02057 -0.02050 1.62194 D3 0.62177 -0.00016 0.00000 -0.03488 -0.03485 0.58692 D4 -2.89622 -0.00040 0.00000 -0.03775 -0.03786 -2.93408 D5 -3.06278 0.00009 0.00000 -0.01892 -0.01872 -3.08151 D6 -0.29759 -0.00015 0.00000 -0.02178 -0.02174 -0.31932 D7 -0.02869 0.00007 0.00000 0.05532 0.05535 0.02666 D8 2.06669 0.00010 0.00000 0.05519 0.05519 2.12188 D9 -2.19749 -0.00001 0.00000 0.04899 0.04895 -2.14854 D10 -2.13120 0.00016 0.00000 0.06286 0.06291 -2.06829 D11 -0.03582 0.00020 0.00000 0.06273 0.06275 0.02693 D12 1.98319 0.00008 0.00000 0.05653 0.05650 2.03970 D13 2.13533 0.00023 0.00000 0.06332 0.06333 2.19866 D14 -2.05248 0.00027 0.00000 0.06319 0.06318 -1.98930 D15 -0.03347 0.00015 0.00000 0.05698 0.05693 0.02346 D16 1.14720 -0.00061 0.00000 -0.03582 -0.03596 1.11124 D17 3.08235 -0.00029 0.00000 -0.02351 -0.02374 3.05862 D18 -0.58596 -0.00028 0.00000 -0.04326 -0.04325 -0.62921 D19 -1.61745 -0.00041 0.00000 -0.03386 -0.03385 -1.65130 D20 0.31770 -0.00009 0.00000 -0.02154 -0.02163 0.29607 D21 2.93258 -0.00008 0.00000 -0.04129 -0.04115 2.89143 D22 -0.02461 0.00016 0.00000 0.06146 0.06153 0.03692 D23 -2.11706 0.00009 0.00000 0.06238 0.06237 -2.05470 D24 2.15165 0.00005 0.00000 0.05861 0.05866 2.21032 D25 -2.19493 0.00006 0.00000 0.06497 0.06500 -2.12993 D26 1.99581 -0.00001 0.00000 0.06589 0.06583 2.06164 D27 -0.01866 -0.00004 0.00000 0.06212 0.06213 0.04347 D28 2.06989 0.00015 0.00000 0.06895 0.06898 2.13887 D29 -0.02256 0.00008 0.00000 0.06987 0.06982 0.04725 D30 -2.03703 0.00004 0.00000 0.06610 0.06611 -1.97092 D31 -1.12514 0.00044 0.00000 -0.02372 -0.02350 -1.14864 D32 1.64034 0.00025 0.00000 -0.02353 -0.02345 1.61689 D33 0.59494 0.00055 0.00000 0.00213 0.00211 0.59706 D34 -2.92276 0.00036 0.00000 0.00231 0.00216 -2.92060 D35 -3.07868 0.00057 0.00000 -0.01126 -0.01105 -3.08974 D36 -0.31320 0.00038 0.00000 -0.01108 -0.01101 -0.32421 D37 1.15042 -0.00041 0.00000 -0.03278 -0.03297 1.11745 D38 -0.59618 0.00006 0.00000 -0.01151 -0.01153 -0.60771 D39 3.08138 -0.00002 0.00000 -0.01462 -0.01481 3.06657 D40 -1.61573 -0.00017 0.00000 -0.03165 -0.03170 -1.64743 D41 2.92086 0.00030 0.00000 -0.01039 -0.01026 2.91060 D42 0.31523 0.00021 0.00000 -0.01349 -0.01353 0.30170 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.115055 0.001800 NO RMS Displacement 0.037282 0.001200 NO Predicted change in Energy=-9.616325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063602 -2.476857 -0.111810 2 6 0 1.536992 -1.191862 0.041314 3 6 0 0.829272 -0.101164 -0.427316 4 6 0 -0.959549 -0.135970 0.718173 5 6 0 -0.776365 -1.207727 1.569967 6 6 0 -0.699955 -2.496499 1.085242 7 1 0 0.496859 -2.718474 -0.992337 8 1 0 1.608723 -3.299241 0.311505 9 1 0 -1.297745 -2.766638 0.233987 10 1 0 -0.488301 -3.306434 1.757395 11 1 0 -1.566412 -0.278358 -0.157909 12 1 0 -0.968337 0.862881 1.111727 13 1 0 1.192889 0.888118 -0.221423 14 1 0 0.279677 -0.191911 -1.346679 15 1 0 -0.349542 -1.008944 2.538130 16 1 0 2.259729 -1.017032 0.820101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377954 0.000000 3 C 2.407980 1.382065 0.000000 4 C 3.203398 2.793879 2.124438 0.000000 5 C 2.797238 2.772842 2.791360 1.381221 0.000000 6 C 2.131537 2.792095 3.219316 2.402961 1.379033 7 H 1.074665 2.116803 2.698158 3.422907 3.235561 8 H 1.073624 2.125840 3.373588 4.094835 3.412741 9 H 2.404060 3.248504 3.473654 2.696150 2.118227 10 H 2.567203 3.393842 4.096671 3.369554 2.126659 11 H 3.428191 3.241188 2.417288 1.075210 2.115055 12 H 4.096300 3.412394 2.555276 1.073623 2.129379 13 H 3.369241 2.124559 1.073913 2.562144 3.388156 14 H 2.713008 2.123032 1.074950 2.408821 3.264035 15 H 3.342742 3.134735 3.317761 2.108657 1.076583 16 H 2.104820 1.076765 2.107385 3.339223 3.133135 6 7 8 9 10 6 C 0.000000 7 H 2.407897 0.000000 8 H 2.563797 1.809291 0.000000 9 H 1.074692 2.174118 2.955881 0.000000 10 H 1.073584 2.979473 2.547187 1.807582 0.000000 11 H 2.686321 3.302654 4.407671 2.533239 3.741652 12 H 3.370188 4.404542 4.960328 3.748646 4.246235 13 H 4.092170 3.753168 4.241568 4.446110 4.933192 14 H 3.490707 2.560517 3.764496 3.408222 4.463778 15 H 2.108671 4.012865 3.746748 3.049205 2.430486 16 H 3.319466 3.047548 2.427129 4.007527 3.697506 11 12 13 14 15 11 H 0.000000 12 H 1.808894 0.000000 13 H 2.996405 2.539453 0.000000 14 H 2.197428 2.951929 1.807379 0.000000 15 H 3.046827 2.433364 3.686877 4.019352 0.000000 16 H 4.017649 3.746937 2.419197 3.048994 3.124097 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 -1.044737 -1.216525 0.192963 2 6 0 -1.386479 -0.027412 -0.413650 3 6 0 -1.082804 1.190977 0.163769 4 6 0 1.041288 1.214577 0.193947 5 6 0 1.385854 0.025543 -0.418625 6 6 0 1.086415 -1.187779 0.164399 7 1 0 -1.052981 -1.271509 1.266189 8 1 0 -1.244635 -2.145791 -0.306209 9 1 0 1.120918 -1.271074 1.235303 10 1 0 1.301515 -2.098675 -0.361510 11 1 0 1.066462 1.261371 1.267844 12 1 0 1.241219 2.146684 -0.299886 13 1 0 -1.296588 2.094897 -0.375224 14 1 0 -1.130538 1.287621 1.233301 15 1 0 1.560154 0.043152 -1.480859 16 1 0 -1.562752 -0.042966 -1.475775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5539657 3.7835824 2.3972410 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3255217226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000388 -0.000283 -0.013848 Ang= 1.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602709271 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.001493259 -0.001713262 -0.001525164 2 6 0.001139915 0.000144235 0.000186669 3 6 -0.001445201 0.002008065 -0.000235579 4 6 -0.000118773 0.001888967 -0.001317493 5 6 -0.000321146 -0.000495703 0.000752294 6 6 -0.001804477 -0.001886340 0.001112379 7 1 0.000619503 -0.000065168 0.000038346 8 1 -0.000122315 -0.000282324 0.000258680 9 1 0.000060927 0.000217543 0.000428271 10 1 0.000177831 -0.000242039 0.000231047 11 1 0.000335594 0.000577325 0.000270137 12 1 0.000061691 0.000255692 0.000136618 13 1 0.000008164 0.000326447 -0.000337569 14 1 0.000220441 -0.000333637 0.000464280 15 1 -0.000172985 -0.000248102 -0.000203088 16 1 -0.000132429 -0.000151700 -0.000259828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008065 RMS 0.000812405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002558139 RMS 0.000599952 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17140 0.00264 0.01540 0.01691 0.01840 Eigenvalues --- 0.01999 0.04071 0.04317 0.05237 0.06140 Eigenvalues --- 0.06188 0.06396 0.06484 0.06799 0.07291 Eigenvalues --- 0.07802 0.08084 0.08373 0.08651 0.08939 Eigenvalues --- 0.09735 0.10191 0.14631 0.14926 0.15293 Eigenvalues --- 0.16130 0.19214 0.23970 0.34338 0.34356 Eigenvalues --- 0.34428 0.34439 0.34445 0.34469 0.34538 Eigenvalues --- 0.34560 0.34600 0.35802 0.38595 0.40462 Eigenvalues --- 0.41625 0.474661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D36 1 0.59989 -0.57840 0.16756 0.16340 0.15037 R5 R10 D35 D17 D20 1 -0.14969 -0.14889 0.14652 -0.12799 -0.12435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03963 0.16756 -0.00193 -0.17140 2 R2 -0.51341 -0.57840 -0.00025 0.00264 3 R3 -0.00245 -0.00465 -0.00037 0.01540 4 R4 -0.00191 -0.00292 0.00083 0.01691 5 R5 -0.06392 -0.14969 -0.00003 0.01840 6 R6 -0.00382 0.01175 -0.00002 0.01999 7 R7 0.34732 0.59989 -0.00051 0.04071 8 R8 -0.00777 -0.00331 0.00048 0.04317 9 R9 -0.00705 -0.00321 -0.00004 0.05237 10 R10 -0.03490 -0.14889 0.00026 0.06140 11 R11 -0.00680 -0.00520 0.00108 0.06188 12 R12 -0.00803 -0.00481 0.00029 0.06396 13 R13 0.02117 0.16340 -0.00015 0.06484 14 R14 -0.00386 0.01220 0.00004 0.06799 15 R15 -0.00225 -0.00057 -0.00033 0.07291 16 R16 -0.00212 -0.00042 -0.00042 0.07802 17 A1 0.15735 0.11640 0.00027 0.08084 18 A2 0.00334 -0.01656 -0.00056 0.08373 19 A3 -0.05194 -0.02561 0.00010 0.08651 20 A4 -0.06907 -0.00571 0.00002 0.08939 21 A5 0.02702 -0.02654 -0.00004 0.09735 22 A6 -0.01330 -0.00258 0.00108 0.10191 23 A7 -0.01647 -0.02254 0.00098 0.14631 24 A8 -0.02641 0.01425 0.00021 0.14926 25 A9 0.00643 0.00593 0.00062 0.15293 26 A10 0.00239 -0.09079 -0.00068 0.16130 27 A11 0.07860 0.05047 -0.00003 0.19214 28 A12 0.06000 0.04229 0.00139 0.23970 29 A13 -0.04848 -0.01654 -0.00047 0.34338 30 A14 0.01821 -0.07357 0.00006 0.34356 31 A15 -0.13010 0.00143 -0.00032 0.34428 32 A16 -0.01161 -0.09630 -0.00028 0.34439 33 A17 -0.06322 -0.02621 -0.00014 0.34445 34 A18 -0.03788 -0.04826 0.00028 0.34469 35 A19 0.02251 0.03267 -0.00024 0.34538 36 A20 0.01785 0.04685 0.00048 0.34560 37 A21 0.01781 0.01074 -0.00005 0.34600 38 A22 -0.01617 -0.02943 -0.00075 0.35802 39 A23 -0.01685 0.01174 0.00003 0.38595 40 A24 -0.00232 0.01761 0.00016 0.40462 41 A25 0.15846 0.10340 0.00065 0.41625 42 A26 -0.00856 0.01250 0.00422 0.47466 43 A27 -0.02434 -0.01783 0.000001000.00000 44 A28 0.04263 -0.01428 0.000001000.00000 45 A29 0.02651 -0.02101 0.000001000.00000 46 A30 -0.14248 -0.01702 0.000001000.00000 47 D1 0.10643 -0.03820 0.000001000.00000 48 D2 0.00010 -0.04358 0.000001000.00000 49 D3 0.11901 0.01878 0.000001000.00000 50 D4 0.01269 0.01339 0.000001000.00000 51 D5 -0.01344 -0.07498 0.000001000.00000 52 D6 -0.11977 -0.08036 0.000001000.00000 53 D7 0.01408 -0.00363 0.000001000.00000 54 D8 0.08135 0.00168 0.000001000.00000 55 D9 -0.06957 -0.01496 0.000001000.00000 56 D10 0.00487 -0.00363 0.000001000.00000 57 D11 0.07215 0.00168 0.000001000.00000 58 D12 -0.07877 -0.01496 0.000001000.00000 59 D13 0.03100 0.00342 0.000001000.00000 60 D14 0.09827 0.00873 0.000001000.00000 61 D15 -0.05264 -0.00791 0.000001000.00000 62 D16 -0.20191 -0.06838 0.000001000.00000 63 D17 -0.22264 -0.12799 0.000001000.00000 64 D18 -0.24554 0.05988 0.000001000.00000 65 D19 -0.08888 -0.06474 0.000001000.00000 66 D20 -0.10961 -0.12435 0.000001000.00000 67 D21 -0.13251 0.06352 0.000001000.00000 68 D22 0.01272 0.00808 0.000001000.00000 69 D23 0.01022 -0.00070 0.000001000.00000 70 D24 0.01170 0.00085 0.000001000.00000 71 D25 -0.05443 -0.00372 0.000001000.00000 72 D26 -0.05693 -0.01251 0.000001000.00000 73 D27 -0.05545 -0.01096 0.000001000.00000 74 D28 0.08120 0.01430 0.000001000.00000 75 D29 0.07870 0.00551 0.000001000.00000 76 D30 0.08019 0.00706 0.000001000.00000 77 D31 0.18246 0.04063 0.000001000.00000 78 D32 0.07743 0.04448 0.000001000.00000 79 D33 0.10829 -0.03619 0.000001000.00000 80 D34 0.00325 -0.03233 0.000001000.00000 81 D35 0.22940 0.14652 0.000001000.00000 82 D36 0.12437 0.15037 0.000001000.00000 83 D37 -0.11237 0.05966 0.000001000.00000 84 D38 -0.21055 -0.01202 0.000001000.00000 85 D39 -0.01732 0.10060 0.000001000.00000 86 D40 -0.00412 0.05704 0.000001000.00000 87 D41 -0.10231 -0.01463 0.000001000.00000 88 D42 0.09092 0.09799 0.000001000.00000 RFO step: Lambda0=2.171498131D-05 Lambda=-1.87699284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01374569 RMS(Int)= 0.00008959 Iteration 2 RMS(Cart)= 0.00010613 RMS(Int)= 0.00001928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60396 0.00191 0.00000 0.00804 0.00804 2.61200 R2 4.02802 0.00239 0.00000 0.01824 0.01825 4.04627 R3 2.03082 -0.00034 0.00000 -0.00095 -0.00095 2.02987 R4 2.02885 0.00026 0.00000 0.00085 0.00085 2.02971 R5 2.61172 0.00226 0.00000 0.00085 0.00085 2.61257 R6 2.03479 -0.00030 0.00000 -0.00025 -0.00025 2.03454 R7 4.01461 -0.00013 0.00000 0.02742 0.02741 4.04202 R8 2.02940 0.00024 0.00000 0.00033 0.00033 2.02973 R9 2.03136 -0.00048 0.00000 -0.00166 -0.00166 2.02970 R10 2.61013 0.00256 0.00000 0.00245 0.00244 2.61257 R11 2.03185 -0.00049 0.00000 -0.00185 -0.00185 2.03001 R12 2.02885 0.00029 0.00000 0.00067 0.00067 2.02953 R13 2.60599 0.00165 0.00000 0.00627 0.00628 2.61227 R14 2.03445 -0.00030 0.00000 -0.00016 -0.00016 2.03429 R15 2.03087 -0.00043 0.00000 -0.00107 -0.00107 2.02981 R16 2.02878 0.00036 0.00000 0.00086 0.00086 2.02964 A1 1.80331 -0.00048 0.00000 -0.00115 -0.00120 1.80211 A2 2.07360 -0.00005 0.00000 0.00180 0.00179 2.07539 A3 2.08986 0.00020 0.00000 -0.00263 -0.00262 2.08724 A4 1.59254 0.00032 0.00000 0.00732 0.00733 1.59987 A5 1.76359 0.00012 0.00000 -0.00081 -0.00079 1.76280 A6 2.00271 -0.00013 0.00000 -0.00161 -0.00161 2.00109 A7 2.12039 0.00116 0.00000 0.00465 0.00461 2.12499 A8 2.05147 -0.00057 0.00000 -0.00194 -0.00194 2.04953 A9 2.04971 -0.00057 0.00000 0.00001 0.00002 2.04973 A10 1.80844 0.00005 0.00000 -0.00424 -0.00430 1.80414 A11 2.08127 0.00001 0.00000 0.00421 0.00420 2.08547 A12 2.07738 -0.00006 0.00000 -0.00094 -0.00097 2.07641 A13 1.76891 0.00004 0.00000 -0.00289 -0.00285 1.76606 A14 1.60007 -0.00002 0.00000 -0.00476 -0.00476 1.59531 A15 1.99858 0.00001 0.00000 0.00288 0.00285 2.00143 A16 1.80653 -0.00009 0.00000 -0.00235 -0.00241 1.80413 A17 1.60889 -0.00011 0.00000 -0.01394 -0.01390 1.59499 A18 1.76125 0.00003 0.00000 0.00339 0.00343 1.76467 A19 2.06529 0.00012 0.00000 0.00552 0.00546 2.07075 A20 2.09086 0.00011 0.00000 0.00110 0.00110 2.09196 A21 2.00123 -0.00015 0.00000 -0.00011 -0.00013 2.00110 A22 2.11267 0.00131 0.00000 0.00742 0.00739 2.12007 A23 2.05319 -0.00051 0.00000 -0.00045 -0.00045 2.05274 A24 2.05634 -0.00078 0.00000 -0.00463 -0.00463 2.05171 A25 1.80763 -0.00044 0.00000 -0.00300 -0.00303 1.80460 A26 1.58850 0.00011 0.00000 0.00819 0.00819 1.59669 A27 1.76751 0.00028 0.00000 -0.00376 -0.00375 1.76376 A28 2.07431 -0.00007 0.00000 -0.00107 -0.00106 2.07325 A29 2.08967 0.00008 0.00000 -0.00077 -0.00078 2.08889 A30 1.99978 0.00002 0.00000 0.00145 0.00145 2.00123 D1 -1.14024 0.00027 0.00000 0.00400 0.00401 -1.13623 D2 1.62194 0.00017 0.00000 0.01200 0.01200 1.63394 D3 0.58692 0.00034 0.00000 0.01259 0.01259 0.59952 D4 -2.93408 0.00025 0.00000 0.02059 0.02058 -2.91350 D5 -3.08151 0.00036 0.00000 0.00706 0.00708 -3.07443 D6 -0.31932 0.00027 0.00000 0.01506 0.01506 -0.30426 D7 0.02666 0.00000 0.00000 -0.01696 -0.01696 0.00970 D8 2.12188 -0.00011 0.00000 -0.01619 -0.01619 2.10569 D9 -2.14854 -0.00003 0.00000 -0.01326 -0.01327 -2.16181 D10 -2.06829 0.00003 0.00000 -0.02073 -0.02073 -2.08902 D11 0.02693 -0.00008 0.00000 -0.01996 -0.01996 0.00697 D12 2.03970 0.00000 0.00000 -0.01704 -0.01704 2.02265 D13 2.19866 0.00008 0.00000 -0.02065 -0.02065 2.17801 D14 -1.98930 -0.00003 0.00000 -0.01988 -0.01988 -2.00918 D15 0.02346 0.00005 0.00000 -0.01695 -0.01696 0.00650 D16 1.11124 0.00000 0.00000 0.01327 0.01326 1.12450 D17 3.05862 0.00008 0.00000 0.00875 0.00872 3.06734 D18 -0.62921 0.00001 0.00000 0.02184 0.02185 -0.60737 D19 -1.65130 0.00009 0.00000 0.00569 0.00568 -1.64562 D20 0.29607 0.00017 0.00000 0.00116 0.00114 0.29721 D21 2.89143 0.00010 0.00000 0.01425 0.01427 2.90569 D22 0.03692 -0.00017 0.00000 -0.02121 -0.02120 0.01572 D23 -2.05470 -0.00024 0.00000 -0.02238 -0.02240 -2.07709 D24 2.21032 -0.00007 0.00000 -0.01949 -0.01949 2.19082 D25 -2.12993 -0.00022 0.00000 -0.02290 -0.02288 -2.15281 D26 2.06164 -0.00029 0.00000 -0.02407 -0.02408 2.03756 D27 0.04347 -0.00012 0.00000 -0.02118 -0.02118 0.02229 D28 2.13887 -0.00023 0.00000 -0.02436 -0.02435 2.11452 D29 0.04725 -0.00030 0.00000 -0.02553 -0.02555 0.02171 D30 -1.97092 -0.00013 0.00000 -0.02264 -0.02264 -1.99356 D31 -1.14864 0.00013 0.00000 0.00837 0.00838 -1.14025 D32 1.61689 0.00001 0.00000 0.01426 0.01428 1.63117 D33 0.59706 -0.00001 0.00000 -0.00767 -0.00769 0.58936 D34 -2.92060 -0.00013 0.00000 -0.00177 -0.00180 -2.92240 D35 -3.08974 0.00010 0.00000 0.00527 0.00528 -3.08445 D36 -0.32421 -0.00002 0.00000 0.01116 0.01118 -0.31303 D37 1.11745 -0.00031 0.00000 0.01028 0.01025 1.12770 D38 -0.60771 -0.00016 0.00000 0.00269 0.00268 -0.60503 D39 3.06657 -0.00023 0.00000 0.00308 0.00306 3.06963 D40 -1.64743 -0.00024 0.00000 0.00350 0.00350 -1.64393 D41 2.91060 -0.00009 0.00000 -0.00409 -0.00408 2.90652 D42 0.30170 -0.00017 0.00000 -0.00370 -0.00370 0.29800 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.046248 0.001800 NO RMS Displacement 0.013753 0.001200 NO Predicted change in Energy=-8.415662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072294 -2.481379 -0.108868 2 6 0 1.537923 -1.188350 0.038671 3 6 0 0.829474 -0.101088 -0.438099 4 6 0 -0.962170 -0.127386 0.729979 5 6 0 -0.780070 -1.210016 1.570274 6 6 0 -0.708663 -2.500399 1.079638 7 1 0 0.521332 -2.737007 -0.994826 8 1 0 1.619533 -3.295344 0.328886 9 1 0 -1.307701 -2.763828 0.227870 10 1 0 -0.500394 -3.313478 1.749780 11 1 0 -1.565059 -0.254208 -0.150032 12 1 0 -0.961231 0.868213 1.132736 13 1 0 1.190445 0.891670 -0.243684 14 1 0 0.268892 -0.204074 -1.348464 15 1 0 -0.354498 -1.022113 2.541062 16 1 0 2.261428 -1.007320 0.815143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382209 0.000000 3 C 2.415189 1.382515 0.000000 4 C 3.222420 2.802502 2.138945 0.000000 5 C 2.804841 2.778375 2.802484 1.382514 0.000000 6 C 2.141196 2.802184 3.228944 2.411994 1.382356 7 H 1.074163 2.121299 2.711636 3.462059 3.256545 8 H 1.074076 2.128452 3.378717 4.106340 3.412877 9 H 2.420237 3.258144 3.478680 2.705981 2.120089 10 H 2.572996 3.405701 4.107896 3.377042 2.129553 11 H 3.452190 3.246033 2.416654 1.074234 2.118780 12 H 4.110544 3.416460 2.571710 1.073979 2.131500 13 H 3.377809 2.127663 1.074088 2.572984 3.404476 14 H 2.714438 2.122118 1.074069 2.416882 3.260564 15 H 3.344745 3.141791 3.335487 2.109461 1.076498 16 H 2.107293 1.076634 2.107692 3.342622 3.140385 6 7 8 9 10 6 C 0.000000 7 H 2.423277 0.000000 8 H 2.572172 1.808314 0.000000 9 H 1.074128 2.200242 2.976813 0.000000 10 H 1.074041 2.984812 2.552129 1.808334 0.000000 11 H 2.700162 3.351268 4.429390 2.550928 3.755254 12 H 3.378484 4.440960 4.964043 3.759062 4.252018 13 H 4.106570 3.765531 4.247710 4.452613 4.951374 14 H 3.482011 2.569930 3.767451 3.394527 4.456379 15 H 2.108677 4.026219 3.736054 3.048446 2.428532 16 H 3.334768 3.048891 2.425598 4.021056 3.717468 11 12 13 14 15 11 H 0.000000 12 H 1.808295 0.000000 13 H 2.985735 2.554367 0.000000 14 H 2.191376 2.969740 1.808440 0.000000 15 H 3.049119 2.434099 3.715403 4.023210 0.000000 16 H 4.017555 3.742195 2.423692 3.049033 3.134020 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 -1.061914 -1.212963 0.184523 2 6 0 -1.388997 -0.010710 -0.413896 3 6 0 -1.078079 1.202141 0.172337 4 6 0 1.060808 1.211504 0.184990 5 6 0 1.389294 0.010785 -0.416438 6 6 0 1.079215 -1.200391 0.173317 7 1 0 -1.087120 -1.283499 1.256071 8 1 0 -1.264164 -2.133841 -0.329985 9 1 0 1.113083 -1.278051 1.244099 10 1 0 1.287825 -2.115285 -0.349192 11 1 0 1.080182 1.272630 1.257308 12 1 0 1.266672 2.136581 -0.320266 13 1 0 -1.287347 2.113728 -0.355756 14 1 0 -1.111102 1.286284 1.242596 15 1 0 1.566918 0.016684 -1.478165 16 1 0 -1.566915 -0.017430 -1.475706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309518 3.7580880 2.3797844 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7655895008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000230 0.000219 0.004717 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602783527 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000706667 0.000910823 0.000307597 2 6 -0.000331550 -0.000350108 -0.000758029 3 6 0.000465178 -0.000473615 0.000665696 4 6 0.000216043 -0.000767037 0.000472167 5 6 -0.000574864 -0.000179248 -0.000826302 6 6 0.000113744 0.000757438 0.000494951 7 1 -0.000303388 0.000108492 0.000045339 8 1 -0.000071104 0.000066828 0.000007694 9 1 0.000197940 -0.000026924 -0.000253040 10 1 -0.000046934 0.000132742 0.000042859 11 1 -0.000205613 0.000128538 0.000044666 12 1 0.000312013 -0.000151802 0.000164222 13 1 -0.000052698 -0.000030513 -0.000135547 14 1 -0.000095887 -0.000175083 -0.000027953 15 1 -0.000028164 0.000082139 -0.000222761 16 1 -0.000301384 -0.000032670 -0.000021559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910823 RMS 0.000368300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133569 RMS 0.000237007 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17046 0.00075 0.01541 0.01780 0.01889 Eigenvalues --- 0.01994 0.04145 0.04408 0.05261 0.06142 Eigenvalues --- 0.06271 0.06422 0.06500 0.06795 0.07375 Eigenvalues --- 0.07811 0.08080 0.08371 0.08654 0.08927 Eigenvalues --- 0.09708 0.10320 0.14559 0.14972 0.15257 Eigenvalues --- 0.16073 0.19220 0.23960 0.34343 0.34357 Eigenvalues --- 0.34429 0.34439 0.34447 0.34472 0.34538 Eigenvalues --- 0.34565 0.34600 0.35788 0.38613 0.40488 Eigenvalues --- 0.41655 0.481581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.60696 -0.57083 0.16276 0.15970 -0.15383 R5 D36 D35 D20 D17 1 -0.15371 0.15215 0.14245 -0.12973 -0.12807 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04024 0.16276 -0.00002 -0.17046 2 R2 -0.51295 -0.57083 -0.00024 0.00075 3 R3 -0.00261 -0.00409 -0.00012 0.01541 4 R4 -0.00183 -0.00330 -0.00007 0.01780 5 R5 -0.06338 -0.15371 0.00008 0.01889 6 R6 -0.00388 0.01096 -0.00001 0.01994 7 R7 0.35209 0.60696 0.00009 0.04145 8 R8 -0.00777 -0.00379 -0.00010 0.04408 9 R9 -0.00732 -0.00293 0.00008 0.05261 10 R10 -0.03546 -0.15383 0.00002 0.06142 11 R11 -0.00709 -0.00494 -0.00013 0.06271 12 R12 -0.00798 -0.00531 -0.00009 0.06422 13 R13 0.02190 0.15970 0.00013 0.06500 14 R14 -0.00392 0.01146 0.00004 0.06795 15 R15 -0.00243 -0.00001 0.00026 0.07375 16 R16 -0.00203 -0.00092 0.00000 0.07811 17 A1 0.15701 0.11503 0.00000 0.08080 18 A2 0.00242 -0.01553 -0.00007 0.08371 19 A3 -0.05160 -0.02573 0.00000 0.08654 20 A4 -0.06838 -0.00968 -0.00005 0.08927 21 A5 0.02750 -0.02677 -0.00005 0.09708 22 A6 -0.01372 -0.00109 -0.00026 0.10320 23 A7 -0.01657 -0.02017 0.00020 0.14559 24 A8 -0.02565 0.01351 -0.00004 0.14972 25 A9 0.00693 0.00617 0.00018 0.15257 26 A10 0.00215 -0.09163 -0.00011 0.16073 27 A11 0.07879 0.05026 0.00001 0.19220 28 A12 0.05934 0.04262 0.00049 0.23960 29 A13 -0.04862 -0.01493 0.00011 0.34343 30 A14 0.01743 -0.08016 -0.00002 0.34357 31 A15 -0.12915 0.00199 0.00006 0.34429 32 A16 -0.01209 -0.09651 0.00002 0.34439 33 A17 -0.06479 -0.03254 0.00009 0.34447 34 A18 -0.03767 -0.04592 -0.00007 0.34472 35 A19 0.02267 0.03203 0.00004 0.34538 36 A20 0.01789 0.04688 -0.00010 0.34565 37 A21 0.01709 0.01120 -0.00002 0.34600 38 A22 -0.01484 -0.02663 -0.00041 0.35788 39 A23 -0.01669 0.01089 -0.00002 0.38613 40 A24 -0.00285 0.01761 -0.00026 0.40488 41 A25 0.15878 0.10309 -0.00020 0.41655 42 A26 -0.00868 0.00760 -0.00200 0.48158 43 A27 -0.02402 -0.01766 0.000001000.00000 44 A28 0.04204 -0.01267 0.000001000.00000 45 A29 0.02632 -0.02165 0.000001000.00000 46 A30 -0.14171 -0.01540 0.000001000.00000 47 D1 0.10755 -0.03823 0.000001000.00000 48 D2 0.00203 -0.03805 0.000001000.00000 49 D3 0.12109 0.01404 0.000001000.00000 50 D4 0.01557 0.01421 0.000001000.00000 51 D5 -0.01210 -0.07326 0.000001000.00000 52 D6 -0.11762 -0.07309 0.000001000.00000 53 D7 0.01086 -0.00380 0.000001000.00000 54 D8 0.07879 0.00252 0.000001000.00000 55 D9 -0.07154 -0.01369 0.000001000.00000 56 D10 0.00129 -0.00450 0.000001000.00000 57 D11 0.06923 0.00182 0.000001000.00000 58 D12 -0.08111 -0.01439 0.000001000.00000 59 D13 0.02762 0.00219 0.000001000.00000 60 D14 0.09555 0.00851 0.000001000.00000 61 D15 -0.05478 -0.00770 0.000001000.00000 62 D16 -0.20078 -0.06930 0.000001000.00000 63 D17 -0.22225 -0.12807 0.000001000.00000 64 D18 -0.24244 0.06692 0.000001000.00000 65 D19 -0.08866 -0.07096 0.000001000.00000 66 D20 -0.11013 -0.12973 0.000001000.00000 67 D21 -0.13032 0.06526 0.000001000.00000 68 D22 0.01032 0.01126 0.000001000.00000 69 D23 0.00738 0.00318 0.000001000.00000 70 D24 0.00921 0.00466 0.000001000.00000 71 D25 -0.05695 -0.00114 0.000001000.00000 72 D26 -0.05989 -0.00922 0.000001000.00000 73 D27 -0.05806 -0.00774 0.000001000.00000 74 D28 0.07752 0.01713 0.000001000.00000 75 D29 0.07458 0.00905 0.000001000.00000 76 D30 0.07641 0.01054 0.000001000.00000 77 D31 0.18401 0.03911 0.000001000.00000 78 D32 0.07918 0.04881 0.000001000.00000 79 D33 0.10748 -0.04602 0.000001000.00000 80 D34 0.00264 -0.03632 0.000001000.00000 81 D35 0.23106 0.14245 0.000001000.00000 82 D36 0.12622 0.15215 0.000001000.00000 83 D37 -0.11239 0.05878 0.000001000.00000 84 D38 -0.21057 -0.00746 0.000001000.00000 85 D39 -0.01791 0.09905 0.000001000.00000 86 D40 -0.00481 0.05044 0.000001000.00000 87 D41 -0.10299 -0.01580 0.000001000.00000 88 D42 0.08967 0.09071 0.000001000.00000 RFO step: Lambda0=1.707451985D-09 Lambda=-8.36189777D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03645987 RMS(Int)= 0.00054125 Iteration 2 RMS(Cart)= 0.00070269 RMS(Int)= 0.00016278 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 -0.00113 0.00000 -0.00444 -0.00443 2.60757 R2 4.04627 -0.00002 0.00000 -0.01872 -0.01870 4.02757 R3 2.02987 0.00009 0.00000 0.00128 0.00128 2.03116 R4 2.02971 -0.00008 0.00000 0.00004 0.00004 2.02975 R5 2.61257 -0.00085 0.00000 -0.00805 -0.00805 2.60452 R6 2.03454 -0.00022 0.00000 -0.00156 -0.00156 2.03298 R7 4.04202 -0.00001 0.00000 -0.01480 -0.01482 4.02720 R8 2.02973 -0.00007 0.00000 -0.00077 -0.00077 2.02896 R9 2.02970 0.00009 0.00000 0.00111 0.00111 2.03081 R10 2.61257 -0.00110 0.00000 -0.00746 -0.00747 2.60511 R11 2.03001 0.00006 0.00000 0.00033 0.00033 2.03034 R12 2.02953 -0.00008 0.00000 -0.00027 -0.00027 2.02925 R13 2.61227 -0.00094 0.00000 -0.00535 -0.00534 2.60693 R14 2.03429 -0.00020 0.00000 -0.00117 -0.00117 2.03312 R15 2.02981 0.00010 0.00000 0.00167 0.00167 2.03148 R16 2.02964 -0.00008 0.00000 -0.00059 -0.00059 2.02906 A1 1.80211 0.00010 0.00000 0.00587 0.00536 1.80747 A2 2.07539 0.00002 0.00000 0.00207 0.00208 2.07747 A3 2.08724 -0.00002 0.00000 -0.00735 -0.00728 2.07996 A4 1.59987 -0.00026 0.00000 0.00076 0.00086 1.60074 A5 1.76280 0.00001 0.00000 0.00476 0.00505 1.76784 A6 2.00109 0.00007 0.00000 -0.00036 -0.00041 2.00068 A7 2.12499 0.00006 0.00000 -0.00223 -0.00254 2.12245 A8 2.04953 -0.00005 0.00000 -0.00067 -0.00054 2.04899 A9 2.04973 -0.00005 0.00000 0.00256 0.00269 2.05242 A10 1.80414 0.00004 0.00000 -0.00108 -0.00168 1.80247 A11 2.08547 -0.00002 0.00000 0.00600 0.00610 2.09157 A12 2.07641 -0.00001 0.00000 -0.00799 -0.00796 2.06845 A13 1.76606 0.00006 0.00000 -0.00224 -0.00194 1.76412 A14 1.59531 -0.00010 0.00000 0.00298 0.00311 1.59841 A15 2.00143 0.00002 0.00000 0.00194 0.00190 2.00333 A16 1.80413 0.00006 0.00000 0.00612 0.00551 1.80963 A17 1.59499 0.00002 0.00000 -0.01145 -0.01128 1.58370 A18 1.76467 -0.00003 0.00000 0.01384 0.01417 1.77884 A19 2.07075 0.00001 0.00000 0.00363 0.00368 2.07443 A20 2.09196 -0.00009 0.00000 -0.00816 -0.00813 2.08383 A21 2.00110 0.00006 0.00000 0.00013 0.00012 2.00122 A22 2.12007 0.00010 0.00000 0.00209 0.00179 2.12186 A23 2.05274 -0.00012 0.00000 -0.00085 -0.00073 2.05200 A24 2.05171 -0.00001 0.00000 -0.00132 -0.00119 2.05052 A25 1.80460 0.00002 0.00000 -0.00003 -0.00055 1.80406 A26 1.59669 -0.00022 0.00000 0.01019 0.01029 1.60697 A27 1.76376 0.00008 0.00000 -0.00596 -0.00569 1.75807 A28 2.07325 0.00007 0.00000 -0.00263 -0.00261 2.07064 A29 2.08889 -0.00006 0.00000 -0.00067 -0.00059 2.08829 A30 2.00123 0.00005 0.00000 0.00142 0.00139 2.00262 D1 -1.13623 0.00020 0.00000 0.02855 0.02873 -1.10750 D2 1.63394 0.00005 0.00000 0.02809 0.02813 1.66207 D3 0.59952 -0.00005 0.00000 0.03366 0.03368 0.63319 D4 -2.91350 -0.00020 0.00000 0.03320 0.03308 -2.88042 D5 -3.07443 0.00012 0.00000 0.02199 0.02218 -3.05224 D6 -0.30426 -0.00003 0.00000 0.02153 0.02158 -0.28268 D7 0.00970 -0.00001 0.00000 -0.05370 -0.05371 -0.04400 D8 2.10569 0.00001 0.00000 -0.05349 -0.05351 2.05218 D9 -2.16181 0.00002 0.00000 -0.05043 -0.05045 -2.21226 D10 -2.08902 0.00004 0.00000 -0.05708 -0.05706 -2.14608 D11 0.00697 0.00005 0.00000 -0.05687 -0.05686 -0.04989 D12 2.02265 0.00006 0.00000 -0.05381 -0.05380 1.96885 D13 2.17801 0.00002 0.00000 -0.05748 -0.05747 2.12054 D14 -2.00918 0.00003 0.00000 -0.05727 -0.05728 -2.06646 D15 0.00650 0.00004 0.00000 -0.05421 -0.05422 -0.04772 D16 1.12450 -0.00015 0.00000 0.02536 0.02518 1.14968 D17 3.06734 -0.00006 0.00000 0.02468 0.02448 3.09182 D18 -0.60737 -0.00006 0.00000 0.02511 0.02510 -0.58226 D19 -1.64562 0.00000 0.00000 0.02648 0.02643 -1.61919 D20 0.29721 0.00009 0.00000 0.02579 0.02574 0.32295 D21 2.90569 0.00009 0.00000 0.02623 0.02636 2.93205 D22 0.01572 -0.00003 0.00000 -0.06065 -0.06067 -0.04495 D23 -2.07709 -0.00006 0.00000 -0.06214 -0.06213 -2.13922 D24 2.19082 -0.00012 0.00000 -0.06132 -0.06128 2.12955 D25 -2.15281 -0.00005 0.00000 -0.06589 -0.06591 -2.21872 D26 2.03756 -0.00008 0.00000 -0.06738 -0.06737 1.97019 D27 0.02229 -0.00014 0.00000 -0.06656 -0.06652 -0.04423 D28 2.11452 -0.00006 0.00000 -0.06829 -0.06834 2.04619 D29 0.02171 -0.00009 0.00000 -0.06979 -0.06980 -0.04809 D30 -1.99356 -0.00015 0.00000 -0.06896 -0.06894 -2.06251 D31 -1.14025 0.00017 0.00000 0.03558 0.03573 -1.10452 D32 1.63117 0.00005 0.00000 0.03504 0.03505 1.66623 D33 0.58936 0.00024 0.00000 0.02681 0.02681 0.61617 D34 -2.92240 0.00012 0.00000 0.02627 0.02613 -2.89627 D35 -3.08445 0.00021 0.00000 0.01787 0.01809 -3.06636 D36 -0.31303 0.00009 0.00000 0.01733 0.01741 -0.29562 D37 1.12770 -0.00012 0.00000 0.01893 0.01872 1.14642 D38 -0.60503 0.00010 0.00000 0.00772 0.00770 -0.59734 D39 3.06963 -0.00004 0.00000 0.01117 0.01098 3.08061 D40 -1.64393 0.00002 0.00000 0.01938 0.01931 -1.62462 D41 2.90652 0.00024 0.00000 0.00817 0.00828 2.91481 D42 0.29800 0.00010 0.00000 0.01161 0.01157 0.30956 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.109109 0.001800 NO RMS Displacement 0.036434 0.001200 NO Predicted change in Energy=-4.415113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084722 -2.479385 -0.086331 2 6 0 1.534599 -1.180859 0.038041 3 6 0 0.811599 -0.115650 -0.454079 4 6 0 -0.945061 -0.117440 0.752463 5 6 0 -0.779933 -1.217088 1.567288 6 6 0 -0.717175 -2.495150 1.051806 7 1 0 0.560904 -2.766589 -0.979871 8 1 0 1.636943 -3.272034 0.383188 9 1 0 -1.308334 -2.730887 0.185429 10 1 0 -0.531647 -3.324219 1.708405 11 1 0 -1.562491 -0.208172 -0.122124 12 1 0 -0.919534 0.866043 1.182847 13 1 0 1.165670 0.886409 -0.301422 14 1 0 0.233305 -0.257690 -1.348669 15 1 0 -0.359246 -1.054418 2.544057 16 1 0 2.257214 -0.978981 0.809036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379865 0.000000 3 C 2.407713 1.378253 0.000000 4 C 3.225272 2.791052 2.131103 0.000000 5 C 2.793705 2.774341 2.798583 1.378562 0.000000 6 C 2.131299 2.797421 3.204194 2.407290 1.379530 7 H 1.074842 2.121029 2.714181 3.505268 3.269070 8 H 1.074098 2.121936 3.368229 4.093235 3.386175 9 H 2.421534 3.241385 3.426741 2.698815 2.116679 10 H 2.558803 3.413719 4.095798 3.371671 2.126396 11 H 3.488184 3.250190 2.398969 1.074409 2.117646 12 H 4.101189 3.394578 2.576833 1.073835 2.122904 13 H 3.373631 2.127191 1.073682 2.563897 3.420840 14 H 2.693388 2.113899 1.074658 2.413083 3.232630 15 H 3.321824 3.143685 3.352758 2.104975 1.075880 16 H 2.104193 1.075807 2.104900 3.316627 3.139411 6 7 8 9 10 6 C 0.000000 7 H 2.415549 0.000000 8 H 2.567580 1.808664 0.000000 9 H 1.075012 2.203010 3.001101 0.000000 10 H 1.073731 2.954903 2.541989 1.809624 0.000000 11 H 2.706093 3.433661 4.458584 2.554070 3.758088 12 H 3.369828 4.479404 4.929372 3.752854 4.240868 13 H 4.100155 3.764363 4.240688 4.409371 4.964844 14 H 3.416419 2.556932 3.749106 3.293449 4.397095 15 H 2.104908 4.024460 3.684012 3.045397 2.424878 16 H 3.347341 3.045192 2.413332 4.021342 3.753232 11 12 13 14 15 11 H 0.000000 12 H 1.808392 0.000000 13 H 2.945015 2.559598 0.000000 14 H 2.175258 3.000064 1.809694 0.000000 15 H 3.045071 2.419708 3.766819 4.017363 0.000000 16 H 4.006413 3.692637 2.429869 3.045021 3.140358 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 -1.094557 -1.184762 0.157104 2 6 0 -1.385813 0.037218 -0.413827 3 6 0 -1.036805 1.221912 0.197955 4 6 0 1.093579 1.184719 0.156986 5 6 0 1.387562 -0.035952 -0.412199 6 6 0 1.036007 -1.221510 0.199326 7 1 0 -1.149694 -1.287672 1.225587 8 1 0 -1.309549 -2.083222 -0.390833 9 1 0 1.052751 -1.272193 1.273012 10 1 0 1.229761 -2.153387 -0.297627 11 1 0 1.129687 1.280295 1.226526 12 1 0 1.320829 2.085678 -0.381300 13 1 0 -1.236287 2.155704 -0.292994 14 1 0 -1.045060 1.266703 1.271647 15 1 0 1.572941 -0.059644 -1.471723 16 1 0 -1.565212 0.057984 -1.474367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529267 3.7777160 2.3924423 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2643913624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.000222 0.000332 0.014531 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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. SCF Done: E(RHF) = -231.602662915 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.000405015 -0.002862326 -0.000263310 2 6 0.002021361 0.000448705 0.000387004 3 6 0.000172702 0.001664144 -0.001687554 4 6 -0.002067095 0.002103519 -0.001249803 5 6 -0.000268402 -0.000311247 0.002176184 6 6 -0.000088184 -0.002183839 -0.000571387 7 1 -0.000403214 0.000278167 0.000660914 8 1 -0.000104111 -0.000452914 -0.000473719 9 1 0.000577164 -0.000206101 0.000184596 10 1 -0.000144810 -0.000261251 0.000015249 11 1 -0.000140427 0.000120790 0.000294665 12 1 0.000281152 0.000407853 -0.000428445 13 1 -0.000201740 0.000214394 0.000264115 14 1 0.000267799 0.000554693 -0.000006994 15 1 0.000427743 0.000092221 0.000235672 16 1 0.000075075 0.000393192 0.000462815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862326 RMS 0.000936547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003426378 RMS 0.000690627 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16527 0.00281 0.01347 0.01753 0.01899 Eigenvalues --- 0.01997 0.04148 0.04498 0.05259 0.06134 Eigenvalues --- 0.06153 0.06414 0.06462 0.06783 0.07306 Eigenvalues --- 0.07805 0.08066 0.08378 0.08686 0.08885 Eigenvalues --- 0.09734 0.10311 0.13784 0.14964 0.15092 Eigenvalues --- 0.15990 0.19241 0.23829 0.34346 0.34358 Eigenvalues --- 0.34430 0.34440 0.34448 0.34473 0.34539 Eigenvalues --- 0.34566 0.34600 0.35759 0.38595 0.40473 Eigenvalues --- 0.41701 0.490631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D36 1 0.60579 -0.57304 0.16513 0.16265 0.15610 R5 R10 D35 D20 D17 1 -0.15304 -0.15264 0.13933 -0.13246 -0.12501 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03895 0.16513 0.00091 -0.16527 2 R2 -0.51551 -0.57304 0.00064 0.00281 3 R3 -0.00245 -0.00421 0.00010 0.01347 4 R4 -0.00184 -0.00251 0.00018 0.01753 5 R5 -0.06393 -0.15304 -0.00008 0.01899 6 R6 -0.00411 0.01126 0.00000 0.01997 7 R7 0.35093 0.60579 0.00024 0.04148 8 R8 -0.00789 -0.00351 -0.00070 0.04498 9 R9 -0.00718 -0.00376 0.00012 0.05259 10 R10 -0.03800 -0.15264 -0.00015 0.06134 11 R11 -0.00706 -0.00572 0.00008 0.06153 12 R12 -0.00804 -0.00499 0.00011 0.06414 13 R13 0.02073 0.16265 -0.00013 0.06462 14 R14 -0.00409 0.01170 -0.00053 0.06783 15 R15 -0.00221 -0.00009 -0.00022 0.07306 16 R16 -0.00213 -0.00036 -0.00027 0.07805 17 A1 0.15751 0.11573 -0.00028 0.08066 18 A2 0.00099 -0.01690 0.00049 0.08378 19 A3 -0.05213 -0.02583 -0.00026 0.08686 20 A4 -0.06775 -0.00794 -0.00033 0.08885 21 A5 0.02823 -0.02665 0.00016 0.09734 22 A6 -0.01396 -0.00190 0.00095 0.10311 23 A7 -0.01963 -0.02324 0.00140 0.13784 24 A8 -0.02464 0.01547 0.00029 0.14964 25 A9 0.00870 0.00905 0.00021 0.15092 26 A10 0.00284 -0.09119 -0.00061 0.15990 27 A11 0.07970 0.05097 0.00001 0.19241 28 A12 0.05783 0.04099 -0.00003 0.23829 29 A13 -0.04915 -0.01212 -0.00040 0.34346 30 A14 0.01710 -0.08105 0.00009 0.34358 31 A15 -0.12831 0.00142 -0.00017 0.34430 32 A16 -0.01203 -0.09321 -0.00010 0.34440 33 A17 -0.06578 -0.03752 -0.00040 0.34448 34 A18 -0.03603 -0.04104 0.00017 0.34473 35 A19 0.02363 0.03124 -0.00008 0.34539 36 A20 0.01725 0.04771 0.00020 0.34566 37 A21 0.01746 0.01075 0.00005 0.34600 38 A22 -0.01307 -0.02499 0.00048 0.35759 39 A23 -0.01793 0.01151 0.00014 0.38595 40 A24 -0.00352 0.01768 -0.00036 0.40473 41 A25 0.16016 0.10627 -0.00096 0.41701 42 A26 -0.00879 0.00729 0.00583 0.49063 43 A27 -0.02433 -0.01835 0.000001000.00000 44 A28 0.04169 -0.01234 0.000001000.00000 45 A29 0.02540 -0.02279 0.000001000.00000 46 A30 -0.14117 -0.01604 0.000001000.00000 47 D1 0.11049 -0.03456 0.000001000.00000 48 D2 0.00515 -0.02841 0.000001000.00000 49 D3 0.12520 0.02017 0.000001000.00000 50 D4 0.01986 0.02632 0.000001000.00000 51 D5 -0.00899 -0.06949 0.000001000.00000 52 D6 -0.11433 -0.06334 0.000001000.00000 53 D7 0.00062 -0.01100 0.000001000.00000 54 D8 0.07028 -0.00263 0.000001000.00000 55 D9 -0.07978 -0.01984 0.000001000.00000 56 D10 -0.00807 -0.01142 0.000001000.00000 57 D11 0.06160 -0.00305 0.000001000.00000 58 D12 -0.08847 -0.02026 0.000001000.00000 59 D13 0.01861 -0.00417 0.000001000.00000 60 D14 0.08828 0.00420 0.000001000.00000 61 D15 -0.06179 -0.01301 0.000001000.00000 62 D16 -0.19801 -0.06967 0.000001000.00000 63 D17 -0.21932 -0.12501 0.000001000.00000 64 D18 -0.23885 0.06658 0.000001000.00000 65 D19 -0.08568 -0.07713 0.000001000.00000 66 D20 -0.10700 -0.13246 0.000001000.00000 67 D21 -0.12652 0.05913 0.000001000.00000 68 D22 0.00299 0.00935 0.000001000.00000 69 D23 -0.00076 0.00215 0.000001000.00000 70 D24 0.00119 0.00479 0.000001000.00000 71 D25 -0.06533 -0.00526 0.000001000.00000 72 D26 -0.06907 -0.01246 0.000001000.00000 73 D27 -0.06713 -0.00982 0.000001000.00000 74 D28 0.06857 0.01346 0.000001000.00000 75 D29 0.06483 0.00626 0.000001000.00000 76 D30 0.06677 0.00891 0.000001000.00000 77 D31 0.18872 0.04551 0.000001000.00000 78 D32 0.08336 0.06227 0.000001000.00000 79 D33 0.11119 -0.04416 0.000001000.00000 80 D34 0.00583 -0.02739 0.000001000.00000 81 D35 0.23375 0.13933 0.000001000.00000 82 D36 0.12839 0.15610 0.000001000.00000 83 D37 -0.11139 0.05561 0.000001000.00000 84 D38 -0.21041 -0.01221 0.000001000.00000 85 D39 -0.01767 0.09640 0.000001000.00000 86 D40 -0.00319 0.04010 0.000001000.00000 87 D41 -0.10222 -0.02772 0.000001000.00000 88 D42 0.09053 0.08089 0.000001000.00000 RFO step: Lambda0=5.036097721D-06 Lambda=-2.59516634D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02665032 RMS(Int)= 0.00029135 Iteration 2 RMS(Cart)= 0.00037590 RMS(Int)= 0.00008673 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60757 0.00328 0.00000 0.00337 0.00337 2.61094 R2 4.02757 0.00025 0.00000 0.01369 0.01370 4.04128 R3 2.03116 -0.00043 0.00000 -0.00106 -0.00106 2.03010 R4 2.02975 0.00007 0.00000 -0.00016 -0.00016 2.02959 R5 2.60452 0.00261 0.00000 0.00681 0.00681 2.61133 R6 2.03298 0.00046 0.00000 0.00134 0.00134 2.03432 R7 4.02720 0.00130 0.00000 0.00935 0.00934 4.03654 R8 2.02896 0.00017 0.00000 0.00056 0.00056 2.02952 R9 2.03081 -0.00021 0.00000 -0.00071 -0.00071 2.03010 R10 2.60511 0.00343 0.00000 0.00644 0.00644 2.61155 R11 2.03034 -0.00017 0.00000 -0.00018 -0.00018 2.03016 R12 2.02925 0.00021 0.00000 0.00023 0.00023 2.02948 R13 2.60693 0.00261 0.00000 0.00381 0.00382 2.61075 R14 2.03312 0.00040 0.00000 0.00108 0.00108 2.03420 R15 2.03148 -0.00042 0.00000 -0.00135 -0.00135 2.03013 R16 2.02906 0.00019 0.00000 0.00039 0.00039 2.02945 A1 1.80747 0.00006 0.00000 -0.00273 -0.00302 1.80445 A2 2.07747 0.00006 0.00000 -0.00186 -0.00187 2.07560 A3 2.07996 0.00020 0.00000 0.00660 0.00663 2.08659 A4 1.60074 -0.00034 0.00000 -0.00376 -0.00371 1.59703 A5 1.76784 -0.00005 0.00000 -0.00420 -0.00405 1.76380 A6 2.00068 -0.00011 0.00000 0.00056 0.00051 2.00119 A7 2.12245 0.00034 0.00000 0.00137 0.00120 2.12366 A8 2.04899 -0.00003 0.00000 0.00093 0.00100 2.05000 A9 2.05242 -0.00034 0.00000 -0.00230 -0.00223 2.05019 A10 1.80247 -0.00008 0.00000 0.00263 0.00232 1.80479 A11 2.09157 0.00012 0.00000 -0.00452 -0.00447 2.08710 A12 2.06845 0.00012 0.00000 0.00550 0.00551 2.07396 A13 1.76412 -0.00007 0.00000 0.00069 0.00085 1.76496 A14 1.59841 0.00000 0.00000 -0.00116 -0.00110 1.59732 A15 2.00333 -0.00018 0.00000 -0.00195 -0.00197 2.00136 A16 1.80963 -0.00028 0.00000 -0.00306 -0.00337 1.80626 A17 1.58370 0.00033 0.00000 0.01064 0.01072 1.59442 A18 1.77884 -0.00031 0.00000 -0.01246 -0.01229 1.76655 A19 2.07443 0.00007 0.00000 -0.00192 -0.00190 2.07253 A20 2.08383 0.00025 0.00000 0.00494 0.00494 2.08877 A21 2.00122 -0.00018 0.00000 -0.00041 -0.00040 2.00082 A22 2.12186 0.00039 0.00000 -0.00061 -0.00076 2.12110 A23 2.05200 -0.00016 0.00000 -0.00011 -0.00005 2.05195 A24 2.05052 -0.00025 0.00000 0.00071 0.00077 2.05129 A25 1.80406 0.00001 0.00000 0.00106 0.00078 1.80484 A26 1.60697 -0.00021 0.00000 -0.01027 -0.01021 1.59677 A27 1.75807 0.00000 0.00000 0.00421 0.00435 1.76243 A28 2.07064 0.00005 0.00000 0.00264 0.00266 2.07329 A29 2.08829 0.00018 0.00000 0.00054 0.00057 2.08886 A30 2.00262 -0.00015 0.00000 -0.00086 -0.00088 2.00174 D1 -1.10750 -0.00005 0.00000 -0.02009 -0.02000 -1.12750 D2 1.66207 -0.00020 0.00000 -0.02057 -0.02055 1.64152 D3 0.63319 -0.00040 0.00000 -0.02686 -0.02686 0.60634 D4 -2.88042 -0.00055 0.00000 -0.02734 -0.02741 -2.90783 D5 -3.05224 -0.00012 0.00000 -0.01613 -0.01603 -3.06827 D6 -0.28268 -0.00027 0.00000 -0.01661 -0.01658 -0.29926 D7 -0.04400 0.00012 0.00000 0.04003 0.04002 -0.00398 D8 2.05218 0.00011 0.00000 0.03994 0.03994 2.09212 D9 -2.21226 -0.00009 0.00000 0.03727 0.03726 -2.17500 D10 -2.14608 0.00014 0.00000 0.04357 0.04358 -2.10250 D11 -0.04989 0.00014 0.00000 0.04349 0.04349 -0.00640 D12 1.96885 -0.00006 0.00000 0.04082 0.04082 2.00967 D13 2.12054 0.00034 0.00000 0.04443 0.04442 2.16496 D14 -2.06646 0.00034 0.00000 0.04434 0.04433 -2.02212 D15 -0.04772 0.00014 0.00000 0.04167 0.04166 -0.00606 D16 1.14968 -0.00026 0.00000 -0.01936 -0.01946 1.13022 D17 3.09182 -0.00034 0.00000 -0.01879 -0.01889 3.07293 D18 -0.58226 -0.00025 0.00000 -0.02134 -0.02135 -0.60361 D19 -1.61919 -0.00017 0.00000 -0.01954 -0.01956 -1.63876 D20 0.32295 -0.00025 0.00000 -0.01897 -0.01900 0.30395 D21 2.93205 -0.00017 0.00000 -0.02152 -0.02146 2.91060 D22 -0.04495 0.00014 0.00000 0.04385 0.04384 -0.00111 D23 -2.13922 0.00002 0.00000 0.04325 0.04325 -2.09597 D24 2.12955 0.00017 0.00000 0.04255 0.04258 2.17213 D25 -2.21872 0.00006 0.00000 0.04749 0.04748 -2.17124 D26 1.97019 -0.00006 0.00000 0.04690 0.04690 2.01709 D27 -0.04423 0.00009 0.00000 0.04620 0.04623 0.00200 D28 2.04619 0.00025 0.00000 0.04968 0.04965 2.09584 D29 -0.04809 0.00013 0.00000 0.04908 0.04907 0.00098 D30 -2.06251 0.00028 0.00000 0.04838 0.04840 -2.01411 D31 -1.10452 -0.00007 0.00000 -0.02485 -0.02476 -1.12928 D32 1.66623 -0.00020 0.00000 -0.02473 -0.02471 1.64151 D33 0.61617 0.00017 0.00000 -0.01466 -0.01466 0.60152 D34 -2.89627 0.00004 0.00000 -0.01453 -0.01460 -2.91087 D35 -3.06636 0.00039 0.00000 -0.00955 -0.00944 -3.07580 D36 -0.29562 0.00026 0.00000 -0.00943 -0.00938 -0.30500 D37 1.14642 -0.00002 0.00000 -0.01520 -0.01531 1.13112 D38 -0.59734 0.00020 0.00000 -0.00452 -0.00453 -0.60187 D39 3.08061 0.00006 0.00000 -0.00897 -0.00907 3.07154 D40 -1.62462 0.00009 0.00000 -0.01516 -0.01519 -1.63981 D41 2.91481 0.00031 0.00000 -0.00448 -0.00442 2.91039 D42 0.30956 0.00018 0.00000 -0.00893 -0.00895 0.30061 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.080004 0.001800 NO RMS Displacement 0.026650 0.001200 NO Predicted change in Energy=-1.331463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076070 -2.480891 -0.102420 2 6 0 1.537928 -1.186354 0.038331 3 6 0 0.824331 -0.105021 -0.442326 4 6 0 -0.957628 -0.124581 0.735357 5 6 0 -0.781057 -1.212386 1.569232 6 6 0 -0.710733 -2.499618 1.072477 7 1 0 0.529546 -2.744030 -0.989072 8 1 0 1.623969 -3.290172 0.342974 9 1 0 -1.305084 -2.756588 0.215257 10 1 0 -0.508452 -3.316716 1.739391 11 1 0 -1.566699 -0.239666 -0.142107 12 1 0 -0.947352 0.867604 1.146262 13 1 0 1.182906 0.890607 -0.259086 14 1 0 0.260192 -0.218555 -1.349485 15 1 0 -0.357921 -1.030746 2.542223 16 1 0 2.261519 -0.998996 0.813057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381648 0.000000 3 C 2.413228 1.381859 0.000000 4 C 3.223352 2.800180 2.136048 0.000000 5 C 2.802222 2.778854 2.801766 1.381971 0.000000 6 C 2.138551 2.801892 3.222599 2.411516 1.381549 7 H 1.074283 2.121025 2.711125 3.470859 3.257075 8 H 1.074013 2.127501 3.376582 4.103605 3.406619 9 H 2.418021 3.252639 3.463760 2.705308 2.119531 10 H 2.569354 3.408771 4.105019 3.376325 2.128725 11 H 3.465386 3.250767 2.413563 1.074316 2.119457 12 H 4.106806 3.409233 2.570695 1.073954 2.129064 13 H 3.376826 2.127971 1.073977 2.569321 3.409175 14 H 2.709058 2.120207 1.074281 2.416295 3.254352 15 H 3.339669 3.144508 3.340991 2.108447 1.076452 16 H 2.106988 1.076516 2.107294 3.336697 3.142388 6 7 8 9 10 6 C 0.000000 7 H 2.418267 0.000000 8 H 2.570600 1.808419 0.000000 9 H 1.074296 2.194638 2.979996 0.000000 10 H 1.073937 2.974882 2.549098 1.808688 0.000000 11 H 2.704677 3.373935 4.440862 2.555592 3.758745 12 H 3.376331 4.448008 4.954196 3.758924 4.248878 13 H 4.105186 3.764352 4.246872 4.440397 4.955417 14 H 3.465810 2.565243 3.762863 3.367509 4.441910 15 H 2.107657 4.024051 3.724190 3.048019 2.427521 16 H 3.339677 3.048367 2.424239 4.020840 3.728626 11 12 13 14 15 11 H 0.000000 12 H 1.808185 0.000000 13 H 2.975152 2.552162 0.000000 14 H 2.189917 2.977693 1.808483 0.000000 15 H 3.048374 2.428964 3.730023 4.023320 0.000000 16 H 4.017982 3.727207 2.425592 3.048112 3.138867 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 -1.069833 -1.206358 0.177145 2 6 0 -1.389219 0.000950 -0.413915 3 6 0 -1.067620 1.206868 0.179270 4 6 0 1.068427 1.205663 0.177400 5 6 0 1.389634 -0.000948 -0.414850 6 6 0 1.068715 -1.205852 0.180043 7 1 0 -1.099447 -1.284442 1.248177 8 1 0 -1.274908 -2.122353 -0.344776 9 1 0 1.095176 -1.277071 1.251650 10 1 0 1.274173 -2.125072 -0.335866 11 1 0 1.094787 1.278520 1.248919 12 1 0 1.277382 2.123803 -0.339063 13 1 0 -1.274780 2.124515 -0.338838 14 1 0 -1.095128 1.280797 1.250651 15 1 0 1.570493 -0.002539 -1.475998 16 1 0 -1.568370 0.001903 -1.475419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356673 3.7627823 2.3822814 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8738745762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000230 -0.000296 -0.011025 Ang= 1.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602797898 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000614619 0.000249759 -0.000023359 2 6 0.000041917 -0.000348453 -0.000301703 3 6 0.000156824 0.000026833 0.000131180 4 6 -0.000066974 -0.000026941 -0.000012430 5 6 -0.000365486 -0.000290744 -0.000164877 6 6 -0.000180612 0.000221901 0.000413367 7 1 -0.000174885 0.000125343 0.000110885 8 1 -0.000006123 -0.000031566 -0.000089985 9 1 0.000162100 -0.000037112 -0.000063384 10 1 -0.000077930 0.000025094 0.000052016 11 1 -0.000060349 0.000044335 0.000062552 12 1 0.000125151 -0.000011490 0.000041531 13 1 -0.000023206 0.000018523 -0.000034954 14 1 -0.000030772 -0.000006422 0.000028946 15 1 0.000121511 0.000042836 -0.000196579 16 1 -0.000235786 -0.000001895 0.000046795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614619 RMS 0.000174021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369016 RMS 0.000088100 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16102 0.00276 0.01395 0.01731 0.01946 Eigenvalues --- 0.01997 0.04036 0.04342 0.05233 0.06022 Eigenvalues --- 0.06144 0.06381 0.06451 0.06758 0.07262 Eigenvalues --- 0.07796 0.08068 0.08282 0.08659 0.08880 Eigenvalues --- 0.09721 0.10395 0.13631 0.14966 0.15082 Eigenvalues --- 0.15954 0.19231 0.23677 0.34346 0.34358 Eigenvalues --- 0.34430 0.34439 0.34448 0.34474 0.34539 Eigenvalues --- 0.34568 0.34600 0.35709 0.38612 0.40473 Eigenvalues --- 0.41706 0.492901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.59972 -0.57925 0.16202 0.15975 -0.15714 R5 D36 D35 D20 D17 1 -0.15640 0.14930 0.13412 -0.12879 -0.12252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03993 0.16202 -0.00026 -0.16102 2 R2 -0.51335 -0.57925 0.00006 0.00276 3 R3 -0.00258 -0.00366 0.00003 0.01395 4 R4 -0.00185 -0.00247 0.00007 0.01731 5 R5 -0.06337 -0.15640 -0.00012 0.01946 6 R6 -0.00391 0.01080 -0.00004 0.01997 7 R7 0.35150 0.59972 0.00013 0.04036 8 R8 -0.00780 -0.00385 -0.00011 0.04342 9 R9 -0.00726 -0.00383 0.00004 0.05233 10 R10 -0.03602 -0.15714 0.00000 0.06022 11 R11 -0.00707 -0.00581 0.00003 0.06144 12 R12 -0.00799 -0.00542 0.00004 0.06381 13 R13 0.02157 0.15975 -0.00001 0.06451 14 R14 -0.00393 0.01131 0.00000 0.06758 15 R15 -0.00238 0.00041 0.00007 0.07262 16 R16 -0.00206 -0.00067 -0.00003 0.07796 17 A1 0.15724 0.11428 0.00001 0.08068 18 A2 0.00226 -0.01498 -0.00010 0.08282 19 A3 -0.05157 -0.02613 -0.00003 0.08659 20 A4 -0.06853 -0.00802 -0.00007 0.08880 21 A5 0.02744 -0.02956 0.00002 0.09721 22 A6 -0.01371 -0.00023 0.00002 0.10395 23 A7 -0.01750 -0.02338 0.00035 0.13631 24 A8 -0.02538 0.01481 0.00000 0.14966 25 A9 0.00737 0.00951 0.00009 0.15082 26 A10 0.00247 -0.09284 -0.00012 0.15954 27 A11 0.07908 0.05273 -0.00002 0.19231 28 A12 0.05896 0.04063 0.00036 0.23677 29 A13 -0.04892 -0.01496 -0.00002 0.34346 30 A14 0.01753 -0.08192 0.00001 0.34358 31 A15 -0.12909 0.00322 -0.00001 0.34430 32 A16 -0.01208 -0.09580 -0.00002 0.34439 33 A17 -0.06464 -0.04101 -0.00002 0.34448 34 A18 -0.03746 -0.04079 0.00002 0.34474 35 A19 0.02315 0.03023 0.00000 0.34539 36 A20 0.01756 0.04936 0.00001 0.34568 37 A21 0.01717 0.01214 -0.00001 0.34600 38 A22 -0.01425 -0.03011 -0.00026 0.35709 39 A23 -0.01714 0.01393 0.00004 0.38612 40 A24 -0.00307 0.01969 -0.00017 0.40473 41 A25 0.15899 0.10319 -0.00016 0.41706 42 A26 -0.00895 0.00890 -0.00036 0.49290 43 A27 -0.02398 -0.02334 0.000001000.00000 44 A28 0.04234 -0.01273 0.000001000.00000 45 A29 0.02609 -0.02084 0.000001000.00000 46 A30 -0.14162 -0.01380 0.000001000.00000 47 D1 0.10840 -0.03809 0.000001000.00000 48 D2 0.00283 -0.03290 0.000001000.00000 49 D3 0.12182 0.01587 0.000001000.00000 50 D4 0.01626 0.02106 0.000001000.00000 51 D5 -0.01136 -0.06895 0.000001000.00000 52 D6 -0.11693 -0.06376 0.000001000.00000 53 D7 0.00820 -0.01126 0.000001000.00000 54 D8 0.07645 -0.00458 0.000001000.00000 55 D9 -0.07377 -0.01955 0.000001000.00000 56 D10 -0.00082 -0.01265 0.000001000.00000 57 D11 0.06743 -0.00597 0.000001000.00000 58 D12 -0.08279 -0.02094 0.000001000.00000 59 D13 0.02559 -0.00696 0.000001000.00000 60 D14 0.09384 -0.00028 0.000001000.00000 61 D15 -0.05638 -0.01525 0.000001000.00000 62 D16 -0.20003 -0.06387 0.000001000.00000 63 D17 -0.22145 -0.12252 0.000001000.00000 64 D18 -0.24193 0.07545 0.000001000.00000 65 D19 -0.08780 -0.07014 0.000001000.00000 66 D20 -0.10922 -0.12879 0.000001000.00000 67 D21 -0.12970 0.06918 0.000001000.00000 68 D22 0.00821 0.00683 0.000001000.00000 69 D23 0.00489 0.00316 0.000001000.00000 70 D24 0.00671 0.00509 0.000001000.00000 71 D25 -0.05935 -0.00781 0.000001000.00000 72 D26 -0.06267 -0.01147 0.000001000.00000 73 D27 -0.06085 -0.00954 0.000001000.00000 74 D28 0.07516 0.00962 0.000001000.00000 75 D29 0.07184 0.00595 0.000001000.00000 76 D30 0.07366 0.00788 0.000001000.00000 77 D31 0.18536 0.03928 0.000001000.00000 78 D32 0.08035 0.05446 0.000001000.00000 79 D33 0.10908 -0.05636 0.000001000.00000 80 D34 0.00407 -0.04118 0.000001000.00000 81 D35 0.23218 0.13412 0.000001000.00000 82 D36 0.12717 0.14930 0.000001000.00000 83 D37 -0.11231 0.06395 0.000001000.00000 84 D38 -0.21045 -0.00389 0.000001000.00000 85 D39 -0.01787 0.09756 0.000001000.00000 86 D40 -0.00448 0.04994 0.000001000.00000 87 D41 -0.10263 -0.01790 0.000001000.00000 88 D42 0.08995 0.08355 0.000001000.00000 RFO step: Lambda0=4.169335211D-07 Lambda=-5.81076725D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291920 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 -0.00037 0.00000 -0.00076 -0.00076 2.61017 R2 4.04128 0.00032 0.00000 0.00226 0.00226 4.04354 R3 2.03010 -0.00003 0.00000 -0.00010 -0.00010 2.03000 R4 2.02959 -0.00002 0.00000 -0.00011 -0.00011 2.02948 R5 2.61133 -0.00003 0.00000 -0.00044 -0.00044 2.61089 R6 2.03432 -0.00013 0.00000 -0.00020 -0.00020 2.03412 R7 4.03654 0.00004 0.00000 0.00403 0.00403 4.04057 R8 2.02952 0.00000 0.00000 -0.00001 -0.00001 2.02952 R9 2.03010 -0.00001 0.00000 -0.00005 -0.00005 2.03005 R10 2.61155 -0.00007 0.00000 -0.00081 -0.00081 2.61074 R11 2.03016 -0.00002 0.00000 -0.00006 -0.00006 2.03010 R12 2.02948 0.00001 0.00000 -0.00004 -0.00004 2.02944 R13 2.61075 -0.00030 0.00000 -0.00037 -0.00037 2.61037 R14 2.03420 -0.00012 0.00000 -0.00018 -0.00018 2.03402 R15 2.03013 -0.00003 0.00000 -0.00012 -0.00012 2.03001 R16 2.02945 0.00000 0.00000 -0.00004 -0.00004 2.02940 A1 1.80445 -0.00001 0.00000 -0.00059 -0.00059 1.80386 A2 2.07560 0.00001 0.00000 -0.00061 -0.00061 2.07500 A3 2.08659 0.00001 0.00000 0.00109 0.00109 2.08768 A4 1.59703 -0.00013 0.00000 -0.00110 -0.00110 1.59593 A5 1.76380 0.00005 0.00000 -0.00051 -0.00051 1.76328 A6 2.00119 0.00002 0.00000 0.00060 0.00060 2.00179 A7 2.12366 0.00016 0.00000 0.00037 0.00037 2.12403 A8 2.05000 -0.00009 0.00000 -0.00012 -0.00012 2.04987 A9 2.05019 -0.00010 0.00000 -0.00024 -0.00024 2.04995 A10 1.80479 0.00002 0.00000 -0.00035 -0.00035 1.80444 A11 2.08710 0.00000 0.00000 0.00013 0.00013 2.08724 A12 2.07396 0.00001 0.00000 0.00065 0.00065 2.07461 A13 1.76496 0.00001 0.00000 -0.00044 -0.00044 1.76452 A14 1.59732 -0.00005 0.00000 -0.00113 -0.00113 1.59619 A15 2.00136 -0.00001 0.00000 0.00020 0.00020 2.00156 A16 1.80626 -0.00003 0.00000 -0.00133 -0.00133 1.80493 A17 1.59442 0.00006 0.00000 0.00104 0.00105 1.59547 A18 1.76655 -0.00003 0.00000 -0.00203 -0.00203 1.76452 A19 2.07253 0.00001 0.00000 0.00037 0.00037 2.07290 A20 2.08877 -0.00002 0.00000 0.00032 0.00031 2.08908 A21 2.00082 0.00001 0.00000 0.00057 0.00057 2.00140 A22 2.12110 0.00020 0.00000 0.00093 0.00093 2.12203 A23 2.05195 -0.00014 0.00000 -0.00084 -0.00084 2.05111 A24 2.05129 -0.00008 0.00000 -0.00028 -0.00028 2.05101 A25 1.80484 -0.00005 0.00000 -0.00040 -0.00040 1.80444 A26 1.59677 -0.00009 0.00000 -0.00159 -0.00159 1.59518 A27 1.76243 0.00008 0.00000 0.00052 0.00052 1.76294 A28 2.07329 0.00003 0.00000 0.00064 0.00064 2.07393 A29 2.08886 0.00001 0.00000 -0.00015 -0.00015 2.08871 A30 2.00174 0.00000 0.00000 0.00026 0.00026 2.00200 D1 -1.12750 0.00008 0.00000 -0.00318 -0.00318 -1.13068 D2 1.64152 0.00000 0.00000 -0.00322 -0.00322 1.63830 D3 0.60634 -0.00008 0.00000 -0.00505 -0.00505 0.60129 D4 -2.90783 -0.00017 0.00000 -0.00508 -0.00508 -2.91291 D5 -3.06827 0.00002 0.00000 -0.00265 -0.00265 -3.07092 D6 -0.29926 -0.00007 0.00000 -0.00269 -0.00268 -0.30194 D7 -0.00398 0.00003 0.00000 0.00475 0.00476 0.00078 D8 2.09212 0.00002 0.00000 0.00489 0.00489 2.09701 D9 -2.17500 0.00001 0.00000 0.00486 0.00486 -2.17014 D10 -2.10250 0.00006 0.00000 0.00581 0.00581 -2.09669 D11 -0.00640 0.00006 0.00000 0.00595 0.00595 -0.00045 D12 2.00967 0.00004 0.00000 0.00591 0.00591 2.01559 D13 2.16496 0.00006 0.00000 0.00551 0.00551 2.17047 D14 -2.02212 0.00005 0.00000 0.00565 0.00565 -2.01648 D15 -0.00606 0.00004 0.00000 0.00561 0.00561 -0.00044 D16 1.13022 -0.00008 0.00000 -0.00119 -0.00120 1.12902 D17 3.07293 -0.00005 0.00000 -0.00193 -0.00193 3.07100 D18 -0.60361 -0.00003 0.00000 0.00014 0.00014 -0.60347 D19 -1.63876 0.00001 0.00000 -0.00118 -0.00118 -1.63994 D20 0.30395 0.00004 0.00000 -0.00192 -0.00192 0.30203 D21 2.91060 0.00006 0.00000 0.00015 0.00015 2.91075 D22 -0.00111 0.00001 0.00000 0.00431 0.00431 0.00320 D23 -2.09597 -0.00001 0.00000 0.00383 0.00383 -2.09213 D24 2.17213 -0.00003 0.00000 0.00325 0.00325 2.17538 D25 -2.17124 -0.00001 0.00000 0.00449 0.00448 -2.16675 D26 2.01709 -0.00003 0.00000 0.00401 0.00401 2.02110 D27 0.00200 -0.00005 0.00000 0.00343 0.00343 0.00543 D28 2.09584 0.00001 0.00000 0.00459 0.00459 2.10043 D29 0.00098 -0.00001 0.00000 0.00412 0.00412 0.00510 D30 -2.01411 -0.00003 0.00000 0.00354 0.00354 -2.01057 D31 -1.12928 0.00005 0.00000 -0.00310 -0.00310 -1.13238 D32 1.64151 -0.00004 0.00000 -0.00374 -0.00374 1.63778 D33 0.60152 0.00010 0.00000 -0.00253 -0.00253 0.59899 D34 -2.91087 0.00001 0.00000 -0.00316 -0.00316 -2.91404 D35 -3.07580 0.00011 0.00000 0.00022 0.00022 -3.07558 D36 -0.30500 0.00002 0.00000 -0.00042 -0.00042 -0.30542 D37 1.13112 -0.00007 0.00000 -0.00093 -0.00093 1.13018 D38 -0.60187 0.00006 0.00000 0.00098 0.00098 -0.60089 D39 3.07154 0.00000 0.00000 -0.00064 -0.00064 3.07089 D40 -1.63981 0.00004 0.00000 -0.00018 -0.00018 -1.63999 D41 2.91039 0.00016 0.00000 0.00173 0.00173 2.91212 D42 0.30061 0.00011 0.00000 0.00011 0.00011 0.30072 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.008630 0.001800 NO RMS Displacement 0.002920 0.001200 NO Predicted change in Energy=-2.698423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075422 -2.480629 -0.104189 2 6 0 1.538026 -1.187021 0.038679 3 6 0 0.826413 -0.104392 -0.441330 4 6 0 -0.959733 -0.125635 0.733847 5 6 0 -0.781273 -1.211896 1.568621 6 6 0 -0.710206 -2.499949 1.074659 7 1 0 0.525857 -2.740407 -0.989886 8 1 0 1.622589 -3.291859 0.338407 9 1 0 -1.304233 -2.759744 0.218146 10 1 0 -0.505811 -3.315206 1.743144 11 1 0 -1.567698 -0.242628 -0.144090 12 1 0 -0.949736 0.867188 1.143152 13 1 0 1.184822 0.890677 -0.254783 14 1 0 0.263031 -0.215400 -1.349239 15 1 0 -0.356613 -1.027873 2.540393 16 1 0 2.260678 -1.001335 0.814535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381244 0.000000 3 C 2.412918 1.381625 0.000000 4 C 3.223377 2.801535 2.138178 0.000000 5 C 2.802730 2.778577 2.801985 1.381543 0.000000 6 C 2.139749 2.802067 3.224610 2.411594 1.381351 7 H 1.074228 2.120245 2.709211 3.466304 3.254365 8 H 1.073954 2.127753 3.376661 4.104843 3.408552 9 H 2.417554 3.253322 3.467774 2.706134 2.119694 10 H 2.570887 3.407586 4.105614 3.376106 2.128438 11 H 3.463571 3.251277 2.416449 1.074282 2.119275 12 H 4.106703 3.410072 2.570847 1.073931 2.128849 13 H 3.376441 2.127839 1.073974 2.570874 3.407514 14 H 2.709501 2.120372 1.074254 2.417117 3.255378 15 H 3.339916 3.142222 3.338119 2.107462 1.076356 16 H 2.106466 1.076410 2.106851 3.338324 3.141091 6 7 8 9 10 6 C 0.000000 7 H 2.418268 0.000000 8 H 2.571210 1.808669 0.000000 9 H 1.074233 2.192931 2.977230 0.000000 10 H 1.073914 2.977278 2.550278 1.808766 0.000000 11 H 2.704837 3.367082 4.439431 2.556658 3.758988 12 H 3.376342 4.443194 4.956021 3.759780 4.248468 13 H 4.105471 3.762895 4.247014 4.443493 4.953726 14 H 3.470107 2.563957 3.763131 3.374419 4.445531 15 H 2.107229 4.021740 3.727145 3.047982 2.426882 16 H 3.337613 3.047936 2.424945 4.019487 3.724215 11 12 13 14 15 11 H 0.000000 12 H 1.808470 0.000000 13 H 2.978758 2.551688 0.000000 14 H 2.191961 2.975704 1.808574 0.000000 15 H 3.047915 2.428031 3.724227 4.021606 0.000000 16 H 4.018839 3.729092 2.424998 3.047985 3.135204 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 -1.068268 -1.207433 0.179272 2 6 0 -1.389218 -0.001998 -0.413818 3 6 0 -1.070722 1.205483 0.177313 4 6 0 1.067454 1.206868 0.179477 5 6 0 1.389356 0.001909 -0.414757 6 6 0 1.071478 -1.204722 0.177800 7 1 0 -1.094433 -1.281951 1.250593 8 1 0 -1.272911 -2.125269 -0.339453 9 1 0 1.098496 -1.278693 1.249142 10 1 0 1.277364 -2.122294 -0.340819 11 1 0 1.092827 1.277958 1.251105 12 1 0 1.274127 2.126170 -0.335788 13 1 0 -1.277546 2.121741 -0.343375 14 1 0 -1.099129 1.282000 1.248462 15 1 0 1.567959 0.002851 -1.476191 16 1 0 -1.567238 -0.003160 -1.475404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360504 3.7609283 2.3816213 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8671111794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000078 -0.000815 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602801058 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000305725 0.000033395 -0.000024237 2 6 0.000168805 -0.000133652 -0.000170957 3 6 -0.000059632 0.000118468 0.000116641 4 6 0.000038335 0.000132396 -0.000144786 5 6 -0.000274473 -0.000240808 0.000009631 6 6 -0.000052185 0.000068872 0.000231830 7 1 -0.000067778 0.000027266 0.000023738 8 1 0.000001239 -0.000019382 -0.000054237 9 1 0.000053734 -0.000036397 -0.000023591 10 1 -0.000075257 0.000004217 0.000037244 11 1 -0.000041565 0.000068427 0.000017208 12 1 0.000062567 -0.000018812 0.000045789 13 1 -0.000004286 0.000004086 -0.000066377 14 1 -0.000023847 -0.000021918 0.000018880 15 1 0.000072275 0.000009871 -0.000065709 16 1 -0.000103657 0.000003969 0.000048933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305725 RMS 0.000101991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255686 RMS 0.000051498 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15768 0.00411 0.01221 0.01696 0.01895 Eigenvalues --- 0.01993 0.03843 0.04291 0.05216 0.05955 Eigenvalues --- 0.06128 0.06368 0.06448 0.06749 0.07223 Eigenvalues --- 0.07778 0.08069 0.08192 0.08656 0.08863 Eigenvalues --- 0.09713 0.10435 0.12962 0.14968 0.15061 Eigenvalues --- 0.15896 0.19230 0.23443 0.34347 0.34359 Eigenvalues --- 0.34430 0.34439 0.34448 0.34477 0.34539 Eigenvalues --- 0.34572 0.34600 0.35644 0.38612 0.40452 Eigenvalues --- 0.41665 0.496081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 1 0.58920 -0.58770 -0.16260 -0.15950 0.15691 R10 D36 D35 D20 D17 1 0.15684 -0.14417 -0.12840 0.12308 0.11799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03989 -0.16260 0.00024 -0.15768 2 R2 -0.51314 0.58920 0.00000 0.00411 3 R3 -0.00259 0.00302 -0.00008 0.01221 4 R4 -0.00186 0.00228 0.00002 0.01696 5 R5 -0.06344 0.15691 0.00005 0.01895 6 R6 -0.00394 -0.01132 -0.00001 0.01993 7 R7 0.35201 -0.58770 0.00005 0.03843 8 R8 -0.00780 0.00411 -0.00001 0.04291 9 R9 -0.00727 0.00364 0.00002 0.05216 10 R10 -0.03607 0.15684 0.00005 0.05955 11 R11 -0.00708 0.00551 0.00003 0.06128 12 R12 -0.00799 0.00557 0.00002 0.06368 13 R13 0.02156 -0.15950 0.00000 0.06448 14 R14 -0.00395 -0.01177 -0.00002 0.06749 15 R15 -0.00240 -0.00108 0.00005 0.07223 16 R16 -0.00207 0.00083 -0.00005 0.07778 17 A1 0.15724 -0.11542 -0.00001 0.08069 18 A2 0.00241 0.01223 -0.00009 0.08192 19 A3 -0.05141 0.03006 -0.00001 0.08656 20 A4 -0.06868 0.00534 -0.00004 0.08863 21 A5 0.02728 0.02853 0.00000 0.09713 22 A6 -0.01360 0.00113 0.00002 0.10435 23 A7 -0.01723 0.02403 0.00027 0.12962 24 A8 -0.02549 -0.01443 0.00002 0.14968 25 A9 0.00723 -0.01016 0.00003 0.15061 26 A10 0.00231 0.09271 -0.00008 0.15896 27 A11 0.07905 -0.05254 0.00000 0.19230 28 A12 0.05903 -0.03948 0.00015 0.23443 29 A13 -0.04885 0.01390 -0.00001 0.34347 30 A14 0.01751 0.08127 -0.00001 0.34359 31 A15 -0.12912 -0.00326 0.00000 0.34430 32 A16 -0.01223 0.09331 -0.00001 0.34439 33 A17 -0.06451 0.04694 0.00000 0.34448 34 A18 -0.03771 0.03400 -0.00002 0.34477 35 A19 0.02310 -0.02784 0.00000 0.34539 36 A20 0.01750 -0.05011 -0.00001 0.34572 37 A21 0.01714 -0.01129 0.00000 0.34600 38 A22 -0.01428 0.03477 -0.00007 0.35644 39 A23 -0.01719 -0.01704 0.00002 0.38612 40 A24 -0.00307 -0.02130 0.00004 0.40452 41 A25 0.15884 -0.10402 -0.00014 0.41665 42 A26 -0.00909 -0.01342 0.00008 0.49608 43 A27 -0.02383 0.02607 0.000001000.00000 44 A28 0.04254 0.01477 0.000001000.00000 45 A29 0.02614 0.01989 0.000001000.00000 46 A30 -0.14158 0.01390 0.000001000.00000 47 D1 0.10806 0.03068 0.000001000.00000 48 D2 0.00248 0.02646 0.000001000.00000 49 D3 0.12117 -0.02791 0.000001000.00000 50 D4 0.01559 -0.03213 0.000001000.00000 51 D5 -0.01178 0.06188 0.000001000.00000 52 D6 -0.11736 0.05766 0.000001000.00000 53 D7 0.00905 0.02429 0.000001000.00000 54 D8 0.07711 0.01850 0.000001000.00000 55 D9 -0.07304 0.03284 0.000001000.00000 56 D10 0.00013 0.02930 0.000001000.00000 57 D11 0.06819 0.02352 0.000001000.00000 58 D12 -0.08196 0.03785 0.000001000.00000 59 D13 0.02644 0.02348 0.000001000.00000 60 D14 0.09450 0.01769 0.000001000.00000 61 D15 -0.05565 0.03202 0.000001000.00000 62 D16 -0.20019 0.06064 0.000001000.00000 63 D17 -0.22172 0.11799 0.000001000.00000 64 D18 -0.24194 -0.07829 0.000001000.00000 65 D19 -0.08797 0.06573 0.000001000.00000 66 D20 -0.10949 0.12308 0.000001000.00000 67 D21 -0.12971 -0.07320 0.000001000.00000 68 D22 0.00873 0.00246 0.000001000.00000 69 D23 0.00541 0.00231 0.000001000.00000 70 D24 0.00716 -0.00097 0.000001000.00000 71 D25 -0.05877 0.01746 0.000001000.00000 72 D26 -0.06209 0.01731 0.000001000.00000 73 D27 -0.06034 0.01403 0.000001000.00000 74 D28 0.07568 0.00046 0.000001000.00000 75 D29 0.07235 0.00031 0.000001000.00000 76 D30 0.07410 -0.00297 0.000001000.00000 77 D31 0.18498 -0.04419 0.000001000.00000 78 D32 0.07991 -0.05995 0.000001000.00000 79 D33 0.10872 0.05786 0.000001000.00000 80 D34 0.00365 0.04210 0.000001000.00000 81 D35 0.23225 -0.12840 0.000001000.00000 82 D36 0.12718 -0.14417 0.000001000.00000 83 D37 -0.11239 -0.06930 0.000001000.00000 84 D38 -0.21030 0.00377 0.000001000.00000 85 D39 -0.01789 -0.10053 0.000001000.00000 86 D40 -0.00446 -0.05440 0.000001000.00000 87 D41 -0.10238 0.01867 0.000001000.00000 88 D42 0.09003 -0.08563 0.000001000.00000 RFO step: Lambda0=3.803372420D-07 Lambda=-1.89754897D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073009 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61017 -0.00004 0.00000 0.00039 0.00039 2.61056 R2 4.04354 0.00026 0.00000 0.00102 0.00102 4.04456 R3 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R4 2.02948 -0.00001 0.00000 -0.00005 -0.00005 2.02943 R5 2.61089 0.00012 0.00000 -0.00003 -0.00003 2.61086 R6 2.03412 -0.00003 0.00000 0.00007 0.00007 2.03419 R7 4.04057 -0.00002 0.00000 0.00259 0.00259 4.04316 R8 2.02952 -0.00001 0.00000 -0.00005 -0.00005 2.02946 R9 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R10 2.61074 0.00016 0.00000 0.00010 0.00010 2.61083 R11 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R12 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61037 -0.00008 0.00000 0.00022 0.00022 2.61059 R14 2.03402 -0.00003 0.00000 0.00011 0.00011 2.03412 R15 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 R16 2.02940 0.00001 0.00000 0.00000 0.00000 2.02940 A1 1.80386 -0.00001 0.00000 0.00014 0.00014 1.80400 A2 2.07500 0.00001 0.00000 -0.00033 -0.00033 2.07466 A3 2.08768 0.00000 0.00000 0.00048 0.00048 2.08816 A4 1.59593 -0.00006 0.00000 -0.00059 -0.00059 1.59534 A5 1.76328 0.00005 0.00000 0.00003 0.00003 1.76331 A6 2.00179 0.00000 0.00000 0.00003 0.00003 2.00181 A7 2.12403 0.00010 0.00000 -0.00017 -0.00017 2.12385 A8 2.04987 -0.00005 0.00000 0.00015 0.00015 2.05003 A9 2.04995 -0.00006 0.00000 -0.00001 -0.00001 2.04994 A10 1.80444 0.00003 0.00000 -0.00010 -0.00010 1.80434 A11 2.08724 -0.00002 0.00000 0.00045 0.00045 2.08768 A12 2.07461 0.00002 0.00000 -0.00001 -0.00001 2.07460 A13 1.76452 0.00002 0.00000 -0.00045 -0.00045 1.76407 A14 1.59619 -0.00005 0.00000 -0.00059 -0.00059 1.59560 A15 2.00156 -0.00001 0.00000 0.00012 0.00012 2.00168 A16 1.80493 0.00000 0.00000 -0.00044 -0.00044 1.80449 A17 1.59547 0.00001 0.00000 -0.00002 -0.00002 1.59545 A18 1.76452 0.00000 0.00000 -0.00087 -0.00087 1.76364 A19 2.07290 0.00002 0.00000 0.00100 0.00100 2.07390 A20 2.08908 -0.00002 0.00000 -0.00042 -0.00043 2.08866 A21 2.00140 0.00000 0.00000 0.00016 0.00016 2.00156 A22 2.12203 0.00013 0.00000 0.00099 0.00099 2.12302 A23 2.05111 -0.00007 0.00000 -0.00058 -0.00058 2.05053 A24 2.05101 -0.00007 0.00000 -0.00060 -0.00060 2.05041 A25 1.80444 -0.00003 0.00000 -0.00011 -0.00011 1.80433 A26 1.59518 -0.00005 0.00000 -0.00039 -0.00039 1.59479 A27 1.76294 0.00008 0.00000 0.00033 0.00033 1.76327 A28 2.07393 0.00002 0.00000 0.00041 0.00041 2.07435 A29 2.08871 -0.00001 0.00000 -0.00035 -0.00035 2.08836 A30 2.00200 -0.00001 0.00000 0.00004 0.00004 2.00204 D1 -1.13068 0.00007 0.00000 -0.00053 -0.00053 -1.13121 D2 1.63830 0.00001 0.00000 -0.00060 -0.00060 1.63770 D3 0.60129 -0.00001 0.00000 -0.00125 -0.00125 0.60004 D4 -2.91291 -0.00007 0.00000 -0.00133 -0.00133 -2.91424 D5 -3.07092 0.00002 0.00000 -0.00089 -0.00089 -3.07181 D6 -0.30194 -0.00004 0.00000 -0.00097 -0.00097 -0.30291 D7 0.00078 0.00001 0.00000 0.00067 0.00067 0.00144 D8 2.09701 0.00001 0.00000 0.00097 0.00097 2.09798 D9 -2.17014 0.00000 0.00000 0.00096 0.00096 -2.16918 D10 -2.09669 0.00002 0.00000 0.00116 0.00116 -2.09553 D11 -0.00045 0.00002 0.00000 0.00146 0.00146 0.00101 D12 2.01559 0.00001 0.00000 0.00145 0.00145 2.01704 D13 2.17047 0.00003 0.00000 0.00126 0.00126 2.17173 D14 -2.01648 0.00003 0.00000 0.00156 0.00156 -2.01492 D15 -0.00044 0.00002 0.00000 0.00155 0.00155 0.00111 D16 1.12902 -0.00005 0.00000 0.00042 0.00042 1.12945 D17 3.07100 -0.00001 0.00000 0.00001 0.00001 3.07100 D18 -0.60347 -0.00002 0.00000 0.00119 0.00119 -0.60228 D19 -1.63994 0.00000 0.00000 0.00047 0.00047 -1.63948 D20 0.30203 0.00005 0.00000 0.00005 0.00005 0.30208 D21 2.91075 0.00003 0.00000 0.00123 0.00123 2.91198 D22 0.00320 -0.00001 0.00000 -0.00076 -0.00076 0.00243 D23 -2.09213 -0.00003 0.00000 -0.00172 -0.00172 -2.09386 D24 2.17538 -0.00004 0.00000 -0.00178 -0.00178 2.17360 D25 -2.16675 -0.00002 0.00000 -0.00103 -0.00103 -2.16778 D26 2.02110 -0.00004 0.00000 -0.00198 -0.00198 2.01912 D27 0.00543 -0.00004 0.00000 -0.00204 -0.00204 0.00339 D28 2.10043 -0.00001 0.00000 -0.00096 -0.00096 2.09947 D29 0.00510 -0.00003 0.00000 -0.00192 -0.00192 0.00318 D30 -2.01057 -0.00003 0.00000 -0.00197 -0.00197 -2.01254 D31 -1.13238 0.00005 0.00000 0.00049 0.00049 -1.13190 D32 1.63778 -0.00002 0.00000 -0.00023 -0.00023 1.63754 D33 0.59899 0.00007 0.00000 0.00053 0.00053 0.59952 D34 -2.91404 0.00000 0.00000 -0.00019 -0.00019 -2.91423 D35 -3.07558 0.00006 0.00000 0.00209 0.00209 -3.07349 D36 -0.30542 0.00000 0.00000 0.00137 0.00137 -0.30405 D37 1.13018 -0.00007 0.00000 -0.00030 -0.00030 1.12988 D38 -0.60089 0.00000 0.00000 0.00009 0.00009 -0.60080 D39 3.07089 0.00001 0.00000 -0.00014 -0.00014 3.07075 D40 -1.63999 0.00000 0.00000 0.00041 0.00041 -1.63958 D41 2.91212 0.00006 0.00000 0.00080 0.00080 2.91292 D42 0.30072 0.00007 0.00000 0.00057 0.00057 0.30129 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003391 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-7.585327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075782 -2.480682 -0.104221 2 6 0 1.538424 -1.186886 0.038805 3 6 0 0.826940 -0.104432 -0.441738 4 6 0 -0.960489 -0.125362 0.733986 5 6 0 -0.781993 -1.212091 1.568229 6 6 0 -0.710372 -2.500442 1.074802 7 1 0 0.525695 -2.739881 -0.989777 8 1 0 1.622774 -3.292288 0.337837 9 1 0 -1.303817 -2.761174 0.218176 10 1 0 -0.505804 -3.315092 1.743969 11 1 0 -1.568449 -0.240834 -0.144153 12 1 0 -0.948800 0.867153 1.143975 13 1 0 1.184758 0.890861 -0.255419 14 1 0 0.263145 -0.215983 -1.349326 15 1 0 -0.356911 -1.027994 2.539865 16 1 0 2.260654 -1.000983 0.815055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381450 0.000000 3 C 2.412966 1.381607 0.000000 4 C 3.224364 2.802620 2.139548 0.000000 5 C 2.803166 2.779228 2.802773 1.381594 0.000000 6 C 2.140287 2.802821 3.225536 2.412410 1.381466 7 H 1.074239 2.120235 2.708632 3.466383 3.253857 8 H 1.073928 2.128205 3.376910 4.106045 3.409397 9 H 2.417666 3.254058 3.468990 2.707664 2.120048 10 H 2.571665 3.408184 4.106320 3.376564 2.128328 11 H 3.465613 3.252868 2.417654 1.074280 2.119930 12 H 4.106692 3.409803 2.571325 1.073924 2.128631 13 H 3.376691 2.128069 1.073945 2.571714 3.408256 14 H 2.709156 2.120353 1.074255 2.417785 3.255253 15 H 3.339775 3.142108 3.338327 2.107190 1.076412 16 H 2.106774 1.076448 2.106862 3.339018 3.141582 6 7 8 9 10 6 C 0.000000 7 H 2.418197 0.000000 8 H 2.571713 1.808672 0.000000 9 H 1.074229 2.192423 2.976800 0.000000 10 H 1.073912 2.977957 2.551190 1.808783 0.000000 11 H 2.707024 3.368346 4.441576 2.559966 3.761022 12 H 3.376733 4.442716 4.956188 3.761369 4.248225 13 H 4.106330 3.762438 4.247653 4.444622 4.954352 14 H 3.470286 2.562864 3.762814 3.374972 4.445699 15 H 2.106999 4.020936 3.727614 3.048079 2.426198 16 H 3.338089 3.048158 2.425842 4.019949 3.724415 11 12 13 14 15 11 H 0.000000 12 H 1.808556 0.000000 13 H 2.978802 2.551653 0.000000 14 H 2.192669 2.976330 1.808620 0.000000 15 H 3.048180 2.427020 3.724562 4.021149 0.000000 16 H 4.019942 3.728098 2.425395 3.048084 3.134859 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 -1.068374 -1.207643 0.179307 2 6 0 -1.389566 -0.002131 -0.413970 3 6 0 -1.071547 1.205320 0.177439 4 6 0 1.067999 1.207400 0.179398 5 6 0 1.389659 0.002070 -0.414333 6 6 0 1.071911 -1.205007 0.177658 7 1 0 -1.093822 -1.281505 1.250702 8 1 0 -1.273118 -2.125815 -0.338729 9 1 0 1.098599 -1.279884 1.248942 10 1 0 1.278068 -2.122090 -0.341711 11 1 0 1.093427 1.280076 1.250915 12 1 0 1.273402 2.126130 -0.337378 13 1 0 -1.278242 2.121832 -0.342790 14 1 0 -1.099241 1.281352 1.248642 15 1 0 1.567639 0.003030 -1.475928 16 1 0 -1.567214 -0.003173 -1.475657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348301 3.7589723 2.3804462 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318737661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000030 -0.000069 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602802003 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000154232 0.000150155 0.000030749 2 6 0.000039568 -0.000125074 -0.000129293 3 6 -0.000044203 -0.000012009 0.000118781 4 6 0.000103553 -0.000004007 -0.000026238 5 6 -0.000172035 -0.000112352 -0.000066814 6 6 0.000027267 0.000137643 0.000114053 7 1 -0.000010737 0.000013848 0.000004485 8 1 0.000020216 -0.000001764 -0.000025431 9 1 0.000014259 -0.000018129 -0.000000689 10 1 -0.000068528 -0.000006998 0.000022431 11 1 -0.000009016 0.000015755 0.000023149 12 1 0.000001885 -0.000013585 0.000041567 13 1 0.000012918 0.000002959 -0.000047081 14 1 -0.000014139 -0.000015125 0.000020898 15 1 0.000033241 0.000008016 -0.000077092 16 1 -0.000088480 -0.000019335 -0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172035 RMS 0.000067199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175165 RMS 0.000035956 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.14841 0.00328 0.00830 0.01712 0.01863 Eigenvalues --- 0.01995 0.03833 0.04319 0.05212 0.05819 Eigenvalues --- 0.06122 0.06366 0.06459 0.06788 0.07186 Eigenvalues --- 0.07757 0.08072 0.08128 0.08659 0.08842 Eigenvalues --- 0.09711 0.10488 0.12255 0.14970 0.15051 Eigenvalues --- 0.15857 0.19232 0.23276 0.34347 0.34359 Eigenvalues --- 0.34430 0.34438 0.34449 0.34479 0.34540 Eigenvalues --- 0.34576 0.34600 0.35605 0.38612 0.40438 Eigenvalues --- 0.41618 0.501821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 1 0.60058 -0.57132 -0.15908 0.15790 0.15747 R13 D36 D20 D17 A1 1 -0.15671 -0.12523 0.12234 0.11963 -0.11558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03996 -0.15908 0.00015 -0.14841 2 R2 -0.51297 0.60058 -0.00001 0.00328 3 R3 -0.00259 0.00261 -0.00006 0.00830 4 R4 -0.00187 0.00180 0.00000 0.01712 5 R5 -0.06339 0.15747 -0.00002 0.01863 6 R6 -0.00393 -0.00971 0.00000 0.01995 7 R7 0.35237 -0.57132 0.00000 0.03833 8 R8 -0.00780 0.00416 0.00001 0.04319 9 R9 -0.00727 0.00403 0.00000 0.05212 10 R10 -0.03611 0.15790 0.00005 0.05819 11 R11 -0.00708 0.00575 0.00000 0.06122 12 R12 -0.00799 0.00567 0.00000 0.06366 13 R13 0.02158 -0.15671 -0.00001 0.06459 14 R14 -0.00394 -0.01007 0.00002 0.06788 15 R15 -0.00240 -0.00152 0.00003 0.07186 16 R16 -0.00207 0.00065 -0.00002 0.07757 17 A1 0.15723 -0.11558 0.00001 0.08072 18 A2 0.00240 0.00597 0.00003 0.08128 19 A3 -0.05135 0.03764 0.00001 0.08659 20 A4 -0.06870 0.00217 -0.00003 0.08842 21 A5 0.02722 0.02783 0.00000 0.09711 22 A6 -0.01358 0.00136 -0.00001 0.10488 23 A7 -0.01722 0.01817 0.00013 0.12255 24 A8 -0.02549 -0.01022 0.00000 0.14970 25 A9 0.00722 -0.00805 0.00002 0.15051 26 A10 0.00229 0.09206 -0.00003 0.15857 27 A11 0.07909 -0.04821 -0.00001 0.19232 28 A12 0.05900 -0.04143 0.00010 0.23276 29 A13 -0.04886 0.00744 0.00000 0.34347 30 A14 0.01752 0.08217 0.00000 0.34359 31 A15 -0.12915 -0.00239 0.00000 0.34430 32 A16 -0.01234 0.09003 -0.00001 0.34438 33 A17 -0.06444 0.05442 0.00001 0.34449 34 A18 -0.03783 0.02070 0.00000 0.34479 35 A19 0.02319 -0.01678 0.00000 0.34540 36 A20 0.01739 -0.05669 0.00001 0.34576 37 A21 0.01709 -0.01011 0.00001 0.34600 38 A22 -0.01419 0.04309 -0.00011 0.35605 39 A23 -0.01730 -0.02230 0.00001 0.38612 40 A24 -0.00312 -0.02609 0.00007 0.40438 41 A25 0.15877 -0.10626 -0.00004 0.41618 42 A26 -0.00918 -0.01586 -0.00018 0.50182 43 A27 -0.02370 0.02831 0.000001000.00000 44 A28 0.04266 0.01902 0.000001000.00000 45 A29 0.02608 0.01633 0.000001000.00000 46 A30 -0.14159 0.01468 0.000001000.00000 47 D1 0.10797 0.02025 0.000001000.00000 48 D2 0.00240 0.01798 0.000001000.00000 49 D3 0.12096 -0.04420 0.000001000.00000 50 D4 0.01539 -0.04647 0.000001000.00000 51 D5 -0.01195 0.04890 0.000001000.00000 52 D6 -0.11751 0.04663 0.000001000.00000 53 D7 0.00912 0.03565 0.000001000.00000 54 D8 0.07720 0.03326 0.000001000.00000 55 D9 -0.07296 0.04809 0.000001000.00000 56 D10 0.00031 0.04804 0.000001000.00000 57 D11 0.06839 0.04564 0.000001000.00000 58 D12 -0.08177 0.06048 0.000001000.00000 59 D13 0.02662 0.04281 0.000001000.00000 60 D14 0.09470 0.04041 0.000001000.00000 61 D15 -0.05546 0.05525 0.000001000.00000 62 D16 -0.20009 0.06867 0.000001000.00000 63 D17 -0.22165 0.11963 0.000001000.00000 64 D18 -0.24179 -0.07028 0.000001000.00000 65 D19 -0.08788 0.07138 0.000001000.00000 66 D20 -0.10944 0.12234 0.000001000.00000 67 D21 -0.12958 -0.06757 0.000001000.00000 68 D22 0.00862 -0.00476 0.000001000.00000 69 D23 0.00518 -0.01804 0.000001000.00000 70 D24 0.00691 -0.02257 0.000001000.00000 71 D25 -0.05890 0.00848 0.000001000.00000 72 D26 -0.06234 -0.00479 0.000001000.00000 73 D27 -0.06062 -0.00933 0.000001000.00000 74 D28 0.07552 -0.00876 0.000001000.00000 75 D29 0.07208 -0.02203 0.000001000.00000 76 D30 0.07381 -0.02656 0.000001000.00000 77 D31 0.18500 -0.04096 0.000001000.00000 78 D32 0.07983 -0.06311 0.000001000.00000 79 D33 0.10874 0.07183 0.000001000.00000 80 D34 0.00357 0.04968 0.000001000.00000 81 D35 0.23251 -0.10308 0.000001000.00000 82 D36 0.12734 -0.12523 0.000001000.00000 83 D37 -0.11247 -0.07405 0.000001000.00000 84 D38 -0.21032 0.00190 0.000001000.00000 85 D39 -0.01795 -0.10572 0.000001000.00000 86 D40 -0.00443 -0.05267 0.000001000.00000 87 D41 -0.10229 0.02329 0.000001000.00000 88 D42 0.09009 -0.08434 0.000001000.00000 RFO step: Lambda0=1.494991049D-07 Lambda=-9.17129682D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080290 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00018 0.00000 -0.00014 -0.00014 2.61042 R2 4.04456 0.00012 0.00000 -0.00045 -0.00045 4.04410 R3 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R4 2.02943 0.00000 0.00000 0.00001 0.00001 2.02943 R5 2.61086 -0.00003 0.00000 -0.00040 -0.00040 2.61046 R6 2.03419 -0.00007 0.00000 -0.00018 -0.00018 2.03401 R7 4.04316 -0.00004 0.00000 0.00114 0.00114 4.04430 R8 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 R9 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61083 -0.00006 0.00000 -0.00048 -0.00048 2.61035 R11 2.03010 -0.00002 0.00000 -0.00007 -0.00007 2.03002 R12 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R13 2.61059 -0.00013 0.00000 -0.00005 -0.00005 2.61054 R14 2.03412 -0.00006 0.00000 -0.00011 -0.00011 2.03402 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.02940 0.00001 0.00000 0.00003 0.00003 2.02943 A1 1.80400 -0.00001 0.00000 0.00024 0.00024 1.80424 A2 2.07466 0.00000 0.00000 -0.00055 -0.00055 2.07412 A3 2.08816 -0.00001 0.00000 0.00015 0.00014 2.08831 A4 1.59534 -0.00002 0.00000 0.00021 0.00021 1.59556 A5 1.76331 0.00004 0.00000 0.00053 0.00053 1.76385 A6 2.00181 0.00000 0.00000 -0.00012 -0.00012 2.00169 A7 2.12385 0.00005 0.00000 -0.00013 -0.00013 2.12372 A8 2.05003 -0.00003 0.00000 -0.00009 -0.00009 2.04994 A9 2.04994 -0.00003 0.00000 0.00007 0.00007 2.05001 A10 1.80434 0.00002 0.00000 -0.00003 -0.00003 1.80431 A11 2.08768 -0.00001 0.00000 0.00044 0.00044 2.08812 A12 2.07460 0.00000 0.00000 -0.00022 -0.00022 2.07439 A13 1.76407 0.00002 0.00000 -0.00015 -0.00015 1.76393 A14 1.59560 -0.00003 0.00000 -0.00051 -0.00051 1.59508 A15 2.00168 0.00000 0.00000 0.00010 0.00010 2.00177 A16 1.80449 0.00000 0.00000 -0.00025 -0.00025 1.80424 A17 1.59545 0.00000 0.00000 -0.00022 -0.00022 1.59523 A18 1.76364 0.00002 0.00000 0.00001 0.00001 1.76365 A19 2.07390 0.00000 0.00000 0.00063 0.00063 2.07453 A20 2.08866 -0.00002 0.00000 -0.00052 -0.00052 2.08814 A21 2.00156 0.00001 0.00000 0.00016 0.00016 2.00172 A22 2.12302 0.00007 0.00000 0.00095 0.00095 2.12397 A23 2.05053 -0.00005 0.00000 -0.00072 -0.00072 2.04981 A24 2.05041 -0.00003 0.00000 -0.00058 -0.00058 2.04983 A25 1.80433 -0.00001 0.00000 0.00005 0.00005 1.80438 A26 1.59479 -0.00001 0.00000 0.00041 0.00041 1.59520 A27 1.76327 0.00005 0.00000 0.00067 0.00067 1.76394 A28 2.07435 0.00001 0.00000 0.00018 0.00018 2.07453 A29 2.08836 -0.00001 0.00000 -0.00049 -0.00049 2.08788 A30 2.00204 -0.00001 0.00000 -0.00025 -0.00025 2.00179 D1 -1.13121 0.00005 0.00000 0.00005 0.00005 -1.13116 D2 1.63770 0.00001 0.00000 -0.00039 -0.00039 1.63731 D3 0.60004 0.00002 0.00000 0.00026 0.00026 0.60030 D4 -2.91424 -0.00002 0.00000 -0.00017 -0.00017 -2.91441 D5 -3.07181 0.00001 0.00000 -0.00085 -0.00085 -3.07266 D6 -0.30291 -0.00003 0.00000 -0.00128 -0.00128 -0.30419 D7 0.00144 0.00000 0.00000 -0.00002 -0.00002 0.00142 D8 2.09798 0.00000 0.00000 0.00029 0.00029 2.09827 D9 -2.16918 0.00000 0.00000 0.00021 0.00021 -2.16897 D10 -2.09553 0.00001 0.00000 0.00044 0.00044 -2.09509 D11 0.00101 0.00001 0.00000 0.00076 0.00076 0.00177 D12 2.01704 0.00000 0.00000 0.00068 0.00068 2.01771 D13 2.17173 0.00001 0.00000 0.00045 0.00045 2.17219 D14 -2.01492 0.00001 0.00000 0.00077 0.00077 -2.01415 D15 0.00111 0.00000 0.00000 0.00069 0.00069 0.00180 D16 1.12945 -0.00002 0.00000 0.00055 0.00055 1.13000 D17 3.07100 0.00001 0.00000 0.00056 0.00056 3.07156 D18 -0.60228 -0.00001 0.00000 0.00125 0.00125 -0.60103 D19 -1.63948 0.00001 0.00000 0.00102 0.00102 -1.63846 D20 0.30208 0.00004 0.00000 0.00103 0.00103 0.30311 D21 2.91198 0.00003 0.00000 0.00172 0.00172 2.91370 D22 0.00243 -0.00001 0.00000 -0.00142 -0.00142 0.00102 D23 -2.09386 -0.00001 0.00000 -0.00197 -0.00197 -2.09582 D24 2.17360 -0.00002 0.00000 -0.00208 -0.00208 2.17152 D25 -2.16778 -0.00001 0.00000 -0.00183 -0.00183 -2.16961 D26 2.01912 -0.00001 0.00000 -0.00238 -0.00238 2.01673 D27 0.00339 -0.00002 0.00000 -0.00250 -0.00250 0.00089 D28 2.09947 -0.00001 0.00000 -0.00180 -0.00180 2.09768 D29 0.00318 -0.00001 0.00000 -0.00235 -0.00235 0.00084 D30 -2.01254 -0.00002 0.00000 -0.00246 -0.00246 -2.01501 D31 -1.13190 0.00003 0.00000 0.00115 0.00115 -1.13074 D32 1.63754 0.00000 0.00000 -0.00007 -0.00007 1.63747 D33 0.59952 0.00004 0.00000 0.00095 0.00095 0.60047 D34 -2.91423 0.00000 0.00000 -0.00027 -0.00027 -2.91450 D35 -3.07349 0.00001 0.00000 0.00156 0.00156 -3.07193 D36 -0.30405 -0.00002 0.00000 0.00034 0.00034 -0.30371 D37 1.12988 -0.00003 0.00000 -0.00027 -0.00027 1.12961 D38 -0.60080 -0.00001 0.00000 -0.00085 -0.00085 -0.60165 D39 3.07075 0.00002 0.00000 0.00037 0.00037 3.07112 D40 -1.63958 0.00000 0.00000 0.00098 0.00098 -1.63860 D41 2.91292 0.00002 0.00000 0.00040 0.00040 2.91332 D42 0.30129 0.00006 0.00000 0.00162 0.00162 0.30291 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003521 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-3.838191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076033 -2.480576 -0.103837 2 6 0 1.538503 -1.186769 0.038941 3 6 0 0.827026 -0.104785 -0.442068 4 6 0 -0.960669 -0.125051 0.734362 5 6 0 -0.782535 -1.212254 1.567643 6 6 0 -0.710344 -2.500620 1.074407 7 1 0 0.526461 -2.739583 -0.989775 8 1 0 1.623302 -3.292193 0.337866 9 1 0 -1.303734 -2.761963 0.217917 10 1 0 -0.506342 -3.314876 1.744256 11 1 0 -1.568731 -0.238971 -0.143862 12 1 0 -0.947788 0.866995 1.145478 13 1 0 1.184501 0.890798 -0.256682 14 1 0 0.262616 -0.217316 -1.349139 15 1 0 -0.356907 -1.028330 2.539009 16 1 0 2.260146 -1.000617 0.815548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381376 0.000000 3 C 2.412631 1.381398 0.000000 4 C 3.224784 2.802984 2.140152 0.000000 5 C 2.802991 2.779351 2.802876 1.381340 0.000000 6 C 2.140048 2.802803 3.225404 2.412803 1.381441 7 H 1.074244 2.119839 2.707856 3.466984 3.253704 8 H 1.073930 2.128229 3.376673 4.106690 3.409772 9 H 2.417850 3.254471 3.469339 2.708822 2.120143 10 H 2.572045 3.408567 4.106405 3.376578 2.128025 11 H 3.467157 3.253713 2.417972 1.074241 2.120055 12 H 4.106443 3.409401 2.571891 1.073936 2.128100 13 H 3.376580 2.128144 1.073938 2.572134 3.408845 14 H 2.708278 2.120022 1.074244 2.417833 3.254206 15 H 3.338708 3.141341 3.337882 2.106465 1.076355 16 H 2.106577 1.076354 2.106643 3.338691 3.141392 6 7 8 9 10 6 C 0.000000 7 H 2.418189 0.000000 8 H 2.571961 1.808609 0.000000 9 H 1.074238 2.192860 2.977091 0.000000 10 H 1.073931 2.978685 2.552221 1.808661 0.000000 11 H 2.708517 3.370232 4.443344 2.562538 3.762293 12 H 3.376723 4.442986 4.955965 3.762500 4.247523 13 H 4.106574 3.761663 4.247758 4.445135 4.954836 14 H 3.468963 2.561364 3.761957 3.374070 4.444689 15 H 2.106565 4.020080 3.727108 3.047858 2.425336 16 H 3.337788 3.047763 2.425917 4.020043 3.724480 11 12 13 14 15 11 H 0.000000 12 H 1.808626 0.000000 13 H 2.978153 2.552112 0.000000 14 H 2.192486 2.977234 1.808660 0.000000 15 H 3.047852 2.425557 3.724900 4.019857 0.000000 16 H 4.020059 3.726616 2.425724 3.047877 3.133696 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 -1.069360 -1.206715 0.178935 2 6 0 -1.389617 -0.000874 -0.414008 3 6 0 -1.070763 1.205915 0.177813 4 6 0 1.069389 1.206786 0.178920 5 6 0 1.389733 0.000889 -0.413780 6 6 0 1.070688 -1.206017 0.177799 7 1 0 -1.095362 -1.280362 1.250337 8 1 0 -1.275371 -2.124707 -0.338922 9 1 0 1.097497 -1.281540 1.249044 10 1 0 1.276847 -2.122924 -0.341919 11 1 0 1.095050 1.280997 1.250288 12 1 0 1.275118 2.124598 -0.339379 13 1 0 -1.276993 2.123050 -0.341490 14 1 0 -1.097435 1.281002 1.249097 15 1 0 1.566964 0.001508 -1.475443 16 1 0 -1.566731 -0.001516 -1.475690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350875 3.7588052 2.3802647 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8355385196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000017 0.000421 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602802379 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000037191 -0.000050886 0.000002163 2 6 0.000058257 0.000045026 -0.000017316 3 6 0.000002431 0.000012134 0.000006831 4 6 -0.000008110 0.000051293 -0.000013081 5 6 -0.000019186 -0.000010069 0.000044877 6 6 0.000045057 -0.000017591 -0.000022304 7 1 -0.000017345 -0.000023681 0.000003735 8 1 0.000002336 0.000006393 0.000007115 9 1 0.000008642 -0.000003160 -0.000011443 10 1 -0.000030237 -0.000016258 -0.000005950 11 1 -0.000001876 -0.000002983 -0.000004365 12 1 -0.000014734 -0.000003702 0.000000906 13 1 0.000004521 -0.000004763 -0.000016120 14 1 -0.000008821 0.000007905 0.000004026 15 1 0.000014741 0.000002414 0.000009170 16 1 0.000001516 0.000007928 0.000011755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058257 RMS 0.000021273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076153 RMS 0.000013891 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.14432 0.00281 0.01029 0.01639 0.01903 Eigenvalues --- 0.01994 0.03744 0.04291 0.05203 0.05765 Eigenvalues --- 0.06121 0.06362 0.06454 0.06770 0.07188 Eigenvalues --- 0.07753 0.08074 0.08129 0.08660 0.08834 Eigenvalues --- 0.09710 0.10520 0.12046 0.14969 0.15047 Eigenvalues --- 0.15849 0.19236 0.23364 0.34348 0.34360 Eigenvalues --- 0.34431 0.34439 0.34449 0.34482 0.34540 Eigenvalues --- 0.34581 0.34600 0.35653 0.38612 0.40456 Eigenvalues --- 0.41613 0.506221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R10 R5 1 0.58839 -0.58766 0.16002 -0.15784 -0.15776 R13 D36 D20 D17 A1 1 0.15664 0.12264 -0.11842 -0.11788 0.11497 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03995 0.16002 0.00004 -0.14432 2 R2 -0.51294 -0.58766 -0.00002 0.00281 3 R3 -0.00259 -0.00195 -0.00001 0.01029 4 R4 -0.00187 -0.00195 -0.00001 0.01639 5 R5 -0.06337 -0.15776 0.00000 0.01903 6 R6 -0.00395 0.00936 0.00000 0.01994 7 R7 0.35254 0.58839 0.00000 0.03744 8 R8 -0.00780 -0.00484 0.00000 0.04291 9 R9 -0.00727 -0.00461 0.00001 0.05203 10 R10 -0.03622 -0.15784 -0.00002 0.05765 11 R11 -0.00709 -0.00629 -0.00001 0.06121 12 R12 -0.00799 -0.00596 0.00000 0.06362 13 R13 0.02155 0.15664 0.00001 0.06454 14 R14 -0.00395 0.01043 0.00000 0.06770 15 R15 -0.00239 0.00169 0.00001 0.07188 16 R16 -0.00206 -0.00042 -0.00001 0.07753 17 A1 0.15719 0.11497 -0.00002 0.08074 18 A2 0.00227 -0.00788 0.00000 0.08129 19 A3 -0.05139 -0.03350 0.00001 0.08660 20 A4 -0.06859 -0.00781 -0.00002 0.08834 21 A5 0.02726 -0.02863 0.00000 0.09710 22 A6 -0.01361 -0.00035 -0.00002 0.10520 23 A7 -0.01726 -0.01956 0.00005 0.12046 24 A8 -0.02552 0.01072 0.00001 0.14969 25 A9 0.00723 0.00818 0.00000 0.15047 26 A10 0.00229 -0.09206 -0.00002 0.15849 27 A11 0.07913 0.05162 0.00001 0.19236 28 A12 0.05896 0.04134 -0.00002 0.23364 29 A13 -0.04885 -0.00884 0.00000 0.34348 30 A14 0.01753 -0.09054 -0.00001 0.34360 31 A15 -0.12919 0.00366 0.00000 0.34431 32 A16 -0.01245 -0.09424 0.00000 0.34439 33 A17 -0.06439 -0.05868 0.00001 0.34449 34 A18 -0.03781 -0.02315 -0.00001 0.34482 35 A19 0.02326 0.02134 0.00000 0.34540 36 A20 0.01730 0.05551 -0.00001 0.34581 37 A21 0.01708 0.01242 0.00000 0.34600 38 A22 -0.01412 -0.03599 0.00002 0.35653 39 A23 -0.01747 0.01761 0.00000 0.38612 40 A24 -0.00318 0.02161 -0.00003 0.40456 41 A25 0.15877 0.10423 -0.00001 0.41613 42 A26 -0.00920 0.01106 0.00009 0.50622 43 A27 -0.02357 -0.02544 0.000001000.00000 44 A28 0.04267 -0.01443 0.000001000.00000 45 A29 0.02594 -0.01900 0.000001000.00000 46 A30 -0.14165 -0.01455 0.000001000.00000 47 D1 0.10794 -0.02690 0.000001000.00000 48 D2 0.00235 -0.02687 0.000001000.00000 49 D3 0.12092 0.02978 0.000001000.00000 50 D4 0.01533 0.02981 0.000001000.00000 51 D5 -0.01207 -0.05613 0.000001000.00000 52 D6 -0.11766 -0.05610 0.000001000.00000 53 D7 0.00906 -0.02621 0.000001000.00000 54 D8 0.07724 -0.02070 0.000001000.00000 55 D9 -0.07304 -0.03617 0.000001000.00000 56 D10 0.00035 -0.03490 0.000001000.00000 57 D11 0.06853 -0.02939 0.000001000.00000 58 D12 -0.08174 -0.04486 0.000001000.00000 59 D13 0.02669 -0.02930 0.000001000.00000 60 D14 0.09487 -0.02379 0.000001000.00000 61 D15 -0.05540 -0.03926 0.000001000.00000 62 D16 -0.19997 -0.06675 0.000001000.00000 63 D17 -0.22149 -0.11788 0.000001000.00000 64 D18 -0.24162 0.08213 0.000001000.00000 65 D19 -0.08771 -0.06729 0.000001000.00000 66 D20 -0.10923 -0.11842 0.000001000.00000 67 D21 -0.12936 0.08159 0.000001000.00000 68 D22 0.00845 0.00477 0.000001000.00000 69 D23 0.00492 0.01519 0.000001000.00000 70 D24 0.00662 0.01861 0.000001000.00000 71 D25 -0.05913 -0.01164 0.000001000.00000 72 D26 -0.06266 -0.00122 0.000001000.00000 73 D27 -0.06096 0.00220 0.000001000.00000 74 D28 0.07529 0.00634 0.000001000.00000 75 D29 0.07176 0.01676 0.000001000.00000 76 D30 0.07346 0.02018 0.000001000.00000 77 D31 0.18509 0.03920 0.000001000.00000 78 D32 0.07976 0.05401 0.000001000.00000 79 D33 0.10881 -0.07974 0.000001000.00000 80 D34 0.00348 -0.06493 0.000001000.00000 81 D35 0.23267 0.10783 0.000001000.00000 82 D36 0.12735 0.12264 0.000001000.00000 83 D37 -0.11255 0.07177 0.000001000.00000 84 D38 -0.21045 0.00119 0.000001000.00000 85 D39 -0.01799 0.10428 0.000001000.00000 86 D40 -0.00431 0.05778 0.000001000.00000 87 D41 -0.10222 -0.01281 0.000001000.00000 88 D42 0.09025 0.09028 0.000001000.00000 RFO step: Lambda0=1.081675891D-08 Lambda=-1.82743637D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076605 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00008 0.00000 0.00018 0.00018 2.61061 R2 4.04410 -0.00002 0.00000 -0.00001 -0.00001 4.04410 R3 2.03003 0.00001 0.00000 0.00002 0.00002 2.03005 R4 2.02943 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61046 0.00002 0.00000 0.00016 0.00016 2.61062 R6 2.03401 0.00001 0.00000 0.00006 0.00006 2.03407 R7 4.04430 0.00002 0.00000 -0.00060 -0.00060 4.04370 R8 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02943 R9 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R10 2.61035 0.00005 0.00000 0.00027 0.00027 2.61062 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61054 0.00004 0.00000 0.00003 0.00003 2.61057 R14 2.03402 0.00001 0.00000 0.00007 0.00007 2.03408 R15 2.03002 0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80424 0.00001 0.00000 0.00015 0.00015 1.80439 A2 2.07412 0.00001 0.00000 0.00023 0.00023 2.07434 A3 2.08831 0.00000 0.00000 -0.00009 -0.00009 2.08821 A4 1.59556 -0.00002 0.00000 -0.00038 -0.00038 1.59518 A5 1.76385 0.00000 0.00000 0.00000 0.00000 1.76384 A6 2.00169 0.00000 0.00000 -0.00002 -0.00002 2.00167 A7 2.12372 -0.00001 0.00000 -0.00010 -0.00010 2.12362 A8 2.04994 0.00001 0.00000 0.00006 0.00006 2.05000 A9 2.05001 0.00000 0.00000 -0.00003 -0.00003 2.04998 A10 1.80431 0.00001 0.00000 0.00013 0.00013 1.80444 A11 2.08812 0.00000 0.00000 0.00004 0.00004 2.08816 A12 2.07439 0.00001 0.00000 -0.00014 -0.00014 2.07424 A13 1.76393 0.00001 0.00000 0.00001 0.00001 1.76394 A14 1.59508 -0.00002 0.00000 0.00022 0.00022 1.59530 A15 2.00177 0.00000 0.00000 -0.00009 -0.00009 2.00169 A16 1.80424 0.00000 0.00000 0.00022 0.00022 1.80447 A17 1.59523 -0.00001 0.00000 -0.00011 -0.00011 1.59512 A18 1.76365 0.00001 0.00000 0.00037 0.00037 1.76402 A19 2.07453 0.00000 0.00000 -0.00005 -0.00005 2.07448 A20 2.08814 0.00000 0.00000 -0.00010 -0.00010 2.08804 A21 2.00172 0.00000 0.00000 -0.00010 -0.00010 2.00162 A22 2.12397 0.00000 0.00000 -0.00011 -0.00011 2.12386 A23 2.04981 0.00000 0.00000 0.00009 0.00009 2.04990 A24 2.04983 0.00000 0.00000 0.00003 0.00003 2.04985 A25 1.80438 0.00001 0.00000 -0.00001 -0.00001 1.80436 A26 1.59520 -0.00002 0.00000 -0.00008 -0.00008 1.59512 A27 1.76394 0.00001 0.00000 -0.00012 -0.00012 1.76382 A28 2.07453 0.00001 0.00000 -0.00001 -0.00001 2.07452 A29 2.08788 0.00000 0.00000 0.00015 0.00015 2.08802 A30 2.00179 -0.00001 0.00000 -0.00003 -0.00003 2.00176 D1 -1.13116 0.00001 0.00000 0.00084 0.00084 -1.13032 D2 1.63731 0.00000 0.00000 0.00059 0.00059 1.63790 D3 0.60030 0.00000 0.00000 0.00055 0.00055 0.60086 D4 -2.91441 -0.00001 0.00000 0.00031 0.00031 -2.91410 D5 -3.07266 0.00001 0.00000 0.00078 0.00078 -3.07188 D6 -0.30419 0.00000 0.00000 0.00054 0.00054 -0.30365 D7 0.00142 0.00000 0.00000 -0.00124 -0.00124 0.00018 D8 2.09827 0.00000 0.00000 -0.00127 -0.00127 2.09700 D9 -2.16897 -0.00001 0.00000 -0.00134 -0.00134 -2.17031 D10 -2.09509 -0.00001 0.00000 -0.00139 -0.00139 -2.09647 D11 0.00177 -0.00001 0.00000 -0.00143 -0.00143 0.00034 D12 2.01771 -0.00002 0.00000 -0.00149 -0.00149 2.01622 D13 2.17219 0.00000 0.00000 -0.00128 -0.00128 2.17091 D14 -2.01415 0.00000 0.00000 -0.00132 -0.00132 -2.01547 D15 0.00180 -0.00001 0.00000 -0.00139 -0.00139 0.00041 D16 1.13000 -0.00002 0.00000 0.00034 0.00034 1.13034 D17 3.07156 0.00000 0.00000 0.00046 0.00046 3.07203 D18 -0.60103 0.00000 0.00000 0.00005 0.00005 -0.60099 D19 -1.63846 -0.00001 0.00000 0.00056 0.00056 -1.63789 D20 0.30311 0.00001 0.00000 0.00069 0.00069 0.30380 D21 2.91370 0.00000 0.00000 0.00027 0.00027 2.91397 D22 0.00102 -0.00001 0.00000 -0.00118 -0.00118 -0.00016 D23 -2.09582 0.00000 0.00000 -0.00113 -0.00113 -2.09695 D24 2.17152 0.00000 0.00000 -0.00105 -0.00105 2.17047 D25 -2.16961 -0.00001 0.00000 -0.00127 -0.00127 -2.17089 D26 2.01673 0.00000 0.00000 -0.00123 -0.00123 2.01551 D27 0.00089 0.00000 0.00000 -0.00115 -0.00115 -0.00026 D28 2.09768 0.00000 0.00000 -0.00124 -0.00124 2.09644 D29 0.00084 0.00000 0.00000 -0.00119 -0.00119 -0.00036 D30 -2.01501 0.00000 0.00000 -0.00111 -0.00111 -2.01612 D31 -1.13074 0.00001 0.00000 0.00068 0.00068 -1.13007 D32 1.63747 0.00001 0.00000 0.00070 0.00070 1.63818 D33 0.60047 0.00000 0.00000 0.00066 0.00066 0.60113 D34 -2.91450 0.00000 0.00000 0.00068 0.00068 -2.91381 D35 -3.07193 -0.00001 0.00000 0.00011 0.00011 -3.07182 D36 -0.30371 -0.00001 0.00000 0.00014 0.00014 -0.30357 D37 1.12961 -0.00001 0.00000 0.00039 0.00039 1.13001 D38 -0.60165 0.00000 0.00000 0.00051 0.00051 -0.60114 D39 3.07112 0.00001 0.00000 0.00031 0.00031 3.07143 D40 -1.63860 0.00000 0.00000 0.00036 0.00036 -1.63825 D41 2.91332 0.00001 0.00000 0.00047 0.00047 2.91379 D42 0.30291 0.00002 0.00000 0.00027 0.00027 0.30318 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-8.597918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076394 -2.480646 -0.103405 2 6 0 1.538617 -1.186588 0.038830 3 6 0 0.826580 -0.104958 -0.442391 4 6 0 -0.960262 -0.124756 0.734765 5 6 0 -0.782517 -1.212425 1.567756 6 6 0 -0.710598 -2.500584 1.073903 7 1 0 0.527036 -2.740438 -0.989260 8 1 0 1.623676 -3.291850 0.339043 9 1 0 -1.303582 -2.761215 0.216910 10 1 0 -0.507199 -3.315352 1.743315 11 1 0 -1.568729 -0.238078 -0.143263 12 1 0 -0.947071 0.867098 1.146338 13 1 0 1.183967 0.890809 -0.257872 14 1 0 0.261937 -0.218175 -1.349238 15 1 0 -0.357008 -1.029056 2.539318 16 1 0 2.260294 -0.999895 0.815316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381473 0.000000 3 C 2.412719 1.381482 0.000000 4 C 3.225014 2.802893 2.139834 0.000000 5 C 2.802983 2.779558 2.802921 1.381482 0.000000 6 C 2.140045 2.803022 3.225072 2.412863 1.381455 7 H 1.074255 2.120074 2.708237 3.467868 3.253933 8 H 1.073932 2.128260 3.376727 4.106558 3.409327 9 H 2.417768 3.254114 3.468136 2.708682 2.120152 10 H 2.571940 3.409145 4.106447 3.376736 2.128127 11 H 3.468051 3.253986 2.417582 1.074248 2.120157 12 H 4.106538 3.409229 2.571923 1.073936 2.128165 13 H 3.376706 2.128235 1.073929 2.571850 3.409335 14 H 2.708176 2.120017 1.074250 2.417760 3.253963 15 H 3.338524 3.141759 3.338477 2.106677 1.076390 16 H 2.106726 1.076384 2.106721 3.338314 3.141662 6 7 8 9 10 6 C 0.000000 7 H 2.417832 0.000000 8 H 2.571956 1.808608 0.000000 9 H 1.074243 2.192359 2.977470 0.000000 10 H 1.073932 2.977774 2.552090 1.808648 0.000000 11 H 2.708656 3.371905 4.444051 2.562468 3.762398 12 H 3.376751 4.443881 4.955534 3.762391 4.247677 13 H 4.106646 3.761973 4.247857 4.444164 4.955460 14 H 3.467972 2.561576 3.761929 3.372050 4.443868 15 H 2.106623 4.020102 3.726199 3.047943 2.425557 16 H 3.338433 3.047977 2.425939 4.020143 3.725795 11 12 13 14 15 11 H 0.000000 12 H 1.808575 0.000000 13 H 2.977391 2.552193 0.000000 14 H 2.192284 2.977820 1.808609 0.000000 15 H 3.047976 2.425690 3.726225 4.020136 0.000000 16 H 4.020032 3.725913 2.425896 3.047919 3.134215 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 -1.069887 -1.206468 0.178383 2 6 0 -1.389752 -0.000144 -0.414016 3 6 0 -1.070073 1.206251 0.178361 4 6 0 1.069761 1.206543 0.178360 5 6 0 1.389807 0.000148 -0.413818 6 6 0 1.070158 -1.206320 0.178362 7 1 0 -1.096060 -1.280922 1.249735 8 1 0 -1.275860 -2.124072 -0.340181 9 1 0 1.096299 -1.281134 1.249677 10 1 0 1.276230 -2.123684 -0.340588 11 1 0 1.095876 1.281334 1.249683 12 1 0 1.275857 2.123993 -0.340435 13 1 0 -1.276336 2.123785 -0.340205 14 1 0 -1.096407 1.280654 1.249708 15 1 0 1.567264 0.000145 -1.475479 16 1 0 -1.566951 -0.000158 -1.475714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348333 3.7588298 2.3802154 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312546404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 0.000201 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602802466 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000034264 0.000047166 0.000002495 2 6 -0.000013194 -0.000046719 -0.000021771 3 6 -0.000006660 -0.000010484 0.000023103 4 6 0.000023480 -0.000000665 -0.000006863 5 6 -0.000018255 -0.000030463 -0.000003932 6 6 0.000005817 0.000042564 0.000028377 7 1 -0.000000611 0.000000237 0.000007781 8 1 0.000010383 0.000004891 -0.000003976 9 1 0.000003397 0.000002339 -0.000002305 10 1 -0.000022925 -0.000006909 -0.000000251 11 1 -0.000004985 -0.000008679 0.000004765 12 1 -0.000008981 -0.000000632 0.000002284 13 1 0.000008713 0.000000926 -0.000004261 14 1 -0.000003622 0.000009194 0.000000960 15 1 0.000006609 0.000002187 -0.000020294 16 1 -0.000013431 -0.000004955 -0.000006113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047166 RMS 0.000016683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058634 RMS 0.000009601 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.14041 0.00260 0.01098 0.01656 0.01934 Eigenvalues --- 0.01997 0.03702 0.04280 0.05205 0.05738 Eigenvalues --- 0.06110 0.06362 0.06443 0.06774 0.07186 Eigenvalues --- 0.07761 0.08081 0.08122 0.08659 0.08820 Eigenvalues --- 0.09710 0.10530 0.11865 0.14972 0.15046 Eigenvalues --- 0.15848 0.19237 0.23357 0.34348 0.34361 Eigenvalues --- 0.34431 0.34439 0.34449 0.34484 0.34541 Eigenvalues --- 0.34586 0.34601 0.35675 0.38612 0.40473 Eigenvalues --- 0.41613 0.511901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 1 0.59049 -0.58449 -0.15965 0.15757 0.15750 R13 D20 D17 D36 A1 1 -0.15673 0.12420 0.12143 -0.11723 -0.11419 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03995 -0.15965 0.00003 -0.14041 2 R2 -0.51298 0.59049 0.00000 0.00260 3 R3 -0.00258 0.00157 0.00001 0.01098 4 R4 -0.00187 0.00168 0.00000 0.01656 5 R5 -0.06335 0.15750 -0.00001 0.01934 6 R6 -0.00394 -0.00946 0.00000 0.01997 7 R7 0.35248 -0.58449 0.00000 0.03702 8 R8 -0.00781 0.00480 0.00000 0.04280 9 R9 -0.00727 0.00478 0.00000 0.05205 10 R10 -0.03622 0.15757 0.00001 0.05738 11 R11 -0.00709 0.00619 -0.00001 0.06110 12 R12 -0.00799 0.00602 0.00000 0.06362 13 R13 0.02154 -0.15673 0.00000 0.06443 14 R14 -0.00394 -0.01031 0.00001 0.06774 15 R15 -0.00239 -0.00204 0.00000 0.07186 16 R16 -0.00206 0.00034 0.00000 0.07761 17 A1 0.15722 -0.11419 0.00000 0.08081 18 A2 0.00230 0.00743 0.00000 0.08122 19 A3 -0.05138 0.03545 0.00000 0.08659 20 A4 -0.06865 0.00263 -0.00001 0.08820 21 A5 0.02725 0.02835 0.00000 0.09710 22 A6 -0.01361 0.00102 0.00000 0.10530 23 A7 -0.01735 0.01825 0.00003 0.11865 24 A8 -0.02550 -0.00999 0.00000 0.14972 25 A9 0.00726 -0.00840 0.00001 0.15046 26 A10 0.00234 0.09176 -0.00001 0.15848 27 A11 0.07914 -0.04929 0.00000 0.19237 28 A12 0.05894 -0.04281 0.00002 0.23357 29 A13 -0.04887 0.00638 0.00000 0.34348 30 A14 0.01750 0.09140 0.00000 0.34361 31 A15 -0.12917 -0.00370 0.00000 0.34431 32 A16 -0.01241 0.09318 0.00000 0.34439 33 A17 -0.06441 0.06078 0.00000 0.34449 34 A18 -0.03777 0.02130 0.00000 0.34484 35 A19 0.02328 -0.01842 0.00000 0.34541 36 A20 0.01731 -0.05817 0.00000 0.34586 37 A21 0.01709 -0.01211 0.00000 0.34601 38 A22 -0.01408 0.03919 -0.00003 0.35675 39 A23 -0.01748 -0.02010 0.00001 0.38612 40 A24 -0.00320 -0.02329 0.00003 0.40473 41 A25 0.15879 -0.10596 -0.00002 0.41613 42 A26 -0.00924 -0.01314 -0.00006 0.51190 43 A27 -0.02358 0.02538 0.000001000.00000 44 A28 0.04269 0.01593 0.000001000.00000 45 A29 0.02593 0.01919 0.000001000.00000 46 A30 -0.14163 0.01484 0.000001000.00000 47 D1 0.10804 0.02889 0.000001000.00000 48 D2 0.00242 0.02644 0.000001000.00000 49 D3 0.12101 -0.03365 0.000001000.00000 50 D4 0.01539 -0.03610 0.000001000.00000 51 D5 -0.01197 0.05698 0.000001000.00000 52 D6 -0.11759 0.05453 0.000001000.00000 53 D7 0.00883 0.02062 0.000001000.00000 54 D8 0.07701 0.01580 0.000001000.00000 55 D9 -0.07324 0.03107 0.000001000.00000 56 D10 0.00015 0.03111 0.000001000.00000 57 D11 0.06833 0.02628 0.000001000.00000 58 D12 -0.08193 0.04156 0.000001000.00000 59 D13 0.02650 0.02606 0.000001000.00000 60 D14 0.09468 0.02123 0.000001000.00000 61 D15 -0.05558 0.03651 0.000001000.00000 62 D16 -0.19995 0.07246 0.000001000.00000 63 D17 -0.22145 0.12143 0.000001000.00000 64 D18 -0.24161 -0.07677 0.000001000.00000 65 D19 -0.08766 0.07523 0.000001000.00000 66 D20 -0.10916 0.12420 0.000001000.00000 67 D21 -0.12932 -0.07399 0.000001000.00000 68 D22 0.00831 -0.01563 0.000001000.00000 69 D23 0.00477 -0.02953 0.000001000.00000 70 D24 0.00649 -0.03355 0.000001000.00000 71 D25 -0.05929 -0.00064 0.000001000.00000 72 D26 -0.06282 -0.01454 0.000001000.00000 73 D27 -0.06111 -0.01856 0.000001000.00000 74 D28 0.07513 -0.01849 0.000001000.00000 75 D29 0.07160 -0.03239 0.000001000.00000 76 D30 0.07331 -0.03641 0.000001000.00000 77 D31 0.18520 -0.03479 0.000001000.00000 78 D32 0.07986 -0.05294 0.000001000.00000 79 D33 0.10891 0.08698 0.000001000.00000 80 D34 0.00358 0.06882 0.000001000.00000 81 D35 0.23271 -0.09908 0.000001000.00000 82 D36 0.12738 -0.11723 0.000001000.00000 83 D37 -0.11253 -0.06829 0.000001000.00000 84 D38 -0.21041 0.00530 0.000001000.00000 85 D39 -0.01795 -0.10201 0.000001000.00000 86 D40 -0.00430 -0.05079 0.000001000.00000 87 D41 -0.10217 0.02281 0.000001000.00000 88 D42 0.09029 -0.08450 0.000001000.00000 RFO step: Lambda0=7.376344952D-09 Lambda=-3.75969362D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017236 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00006 0.00000 -0.00008 -0.00008 2.61052 R2 4.04410 0.00002 0.00000 -0.00006 -0.00006 4.04404 R3 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61062 -0.00001 0.00000 -0.00006 -0.00006 2.61056 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04370 -0.00001 0.00000 0.00007 0.00007 4.04377 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R10 2.61062 -0.00001 0.00000 -0.00007 -0.00007 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61057 -0.00004 0.00000 -0.00005 -0.00005 2.61052 R14 2.03408 -0.00002 0.00000 -0.00003 -0.00003 2.03405 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80439 0.00000 0.00000 0.00002 0.00002 1.80441 A2 2.07434 0.00000 0.00000 0.00002 0.00002 2.07437 A3 2.08821 0.00000 0.00000 -0.00007 -0.00007 2.08815 A4 1.59518 -0.00001 0.00000 -0.00004 -0.00004 1.59513 A5 1.76384 0.00001 0.00000 0.00011 0.00011 1.76396 A6 2.00167 0.00000 0.00000 0.00000 0.00000 2.00168 A7 2.12362 0.00001 0.00000 0.00009 0.00009 2.12370 A8 2.05000 -0.00001 0.00000 -0.00006 -0.00006 2.04994 A9 2.04998 0.00000 0.00000 -0.00003 -0.00003 2.04995 A10 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A11 2.08816 0.00000 0.00000 -0.00001 -0.00001 2.08815 A12 2.07424 0.00000 0.00000 0.00005 0.00005 2.07429 A13 1.76394 0.00001 0.00000 0.00002 0.00002 1.76396 A14 1.59530 -0.00001 0.00000 -0.00004 -0.00004 1.59527 A15 2.00169 0.00000 0.00000 -0.00002 -0.00002 2.00167 A16 1.80447 0.00000 0.00000 -0.00001 -0.00001 1.80445 A17 1.59512 0.00000 0.00000 -0.00002 -0.00002 1.59509 A18 1.76402 0.00001 0.00000 0.00008 0.00008 1.76410 A19 2.07448 0.00000 0.00000 -0.00005 -0.00005 2.07443 A20 2.08804 0.00000 0.00000 0.00001 0.00001 2.08805 A21 2.00162 0.00000 0.00000 0.00001 0.00001 2.00163 A22 2.12386 0.00001 0.00000 -0.00004 -0.00004 2.12382 A23 2.04990 -0.00001 0.00000 0.00000 0.00000 2.04990 A24 2.04985 0.00000 0.00000 0.00003 0.00003 2.04989 A25 1.80436 0.00000 0.00000 0.00000 0.00000 1.80437 A26 1.59512 0.00000 0.00000 0.00002 0.00002 1.59513 A27 1.76382 0.00001 0.00000 0.00008 0.00008 1.76390 A28 2.07452 0.00000 0.00000 -0.00009 -0.00009 2.07443 A29 2.08802 0.00000 0.00000 0.00007 0.00007 2.08809 A30 2.00176 0.00000 0.00000 -0.00004 -0.00004 2.00172 D1 -1.13032 0.00001 0.00000 0.00019 0.00019 -1.13013 D2 1.63790 0.00001 0.00000 0.00017 0.00017 1.63808 D3 0.60086 0.00000 0.00000 0.00016 0.00016 0.60101 D4 -2.91410 0.00000 0.00000 0.00014 0.00014 -2.91396 D5 -3.07188 0.00000 0.00000 0.00007 0.00007 -3.07181 D6 -0.30365 -0.00001 0.00000 0.00005 0.00005 -0.30360 D7 0.00018 0.00000 0.00000 -0.00032 -0.00032 -0.00014 D8 2.09700 0.00000 0.00000 -0.00041 -0.00041 2.09659 D9 -2.17031 0.00000 0.00000 -0.00044 -0.00044 -2.17074 D10 -2.09647 0.00000 0.00000 -0.00034 -0.00034 -2.09681 D11 0.00034 0.00000 0.00000 -0.00042 -0.00042 -0.00008 D12 2.01622 0.00000 0.00000 -0.00045 -0.00045 2.01577 D13 2.17091 0.00000 0.00000 -0.00034 -0.00034 2.17056 D14 -2.01547 0.00000 0.00000 -0.00043 -0.00043 -2.01589 D15 0.00041 -0.00001 0.00000 -0.00045 -0.00045 -0.00004 D16 1.13034 -0.00001 0.00000 0.00003 0.00003 1.13036 D17 3.07203 0.00000 0.00000 0.00003 0.00003 3.07206 D18 -0.60099 0.00000 0.00000 0.00007 0.00007 -0.60092 D19 -1.63789 0.00000 0.00000 0.00005 0.00005 -1.63784 D20 0.30380 0.00001 0.00000 0.00006 0.00006 0.30385 D21 2.91397 0.00000 0.00000 0.00009 0.00009 2.91406 D22 -0.00016 0.00000 0.00000 -0.00015 -0.00015 -0.00031 D23 -2.09695 0.00001 0.00000 -0.00009 -0.00009 -2.09704 D24 2.17047 0.00000 0.00000 -0.00011 -0.00011 2.17036 D25 -2.17089 0.00000 0.00000 -0.00014 -0.00014 -2.17102 D26 2.01551 0.00000 0.00000 -0.00008 -0.00008 2.01543 D27 -0.00026 0.00000 0.00000 -0.00010 -0.00010 -0.00035 D28 2.09644 0.00000 0.00000 -0.00011 -0.00011 2.09632 D29 -0.00036 0.00001 0.00000 -0.00006 -0.00006 -0.00041 D30 -2.01612 0.00000 0.00000 -0.00007 -0.00007 -2.01619 D31 -1.13007 0.00000 0.00000 0.00005 0.00005 -1.13001 D32 1.63818 0.00000 0.00000 0.00005 0.00005 1.63823 D33 0.60113 0.00001 0.00000 0.00001 0.00001 0.60113 D34 -2.91381 0.00000 0.00000 0.00000 0.00000 -2.91381 D35 -3.07182 0.00000 0.00000 -0.00005 -0.00005 -3.07186 D36 -0.30357 -0.00001 0.00000 -0.00005 -0.00005 -0.30362 D37 1.13001 0.00000 0.00000 0.00019 0.00019 1.13020 D38 -0.60114 0.00000 0.00000 0.00020 0.00020 -0.60094 D39 3.07143 0.00001 0.00000 0.00033 0.00033 3.07176 D40 -1.63825 0.00000 0.00000 0.00020 0.00020 -1.63805 D41 2.91379 0.00001 0.00000 0.00021 0.00021 2.91400 D42 0.30318 0.00001 0.00000 0.00034 0.00034 0.30351 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.511073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.14 3.362 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0742 1.0885 1.0997 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3839 61.0378 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8512 121.6516 113.0432 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6458 121.8701 112.9112 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.397 111.956 112.9151 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0607 98.0317 111.4155 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6875 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6744 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,16) 117.4563 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,16) 117.4551 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3867 100.0 61.0378 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6428 112.9112 121.6516 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8455 113.0432 121.8701 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0664 111.4155 111.956 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4042 112.9151 98.0317 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6882 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3883 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,11) 91.3935 112.9151 111.956 -DE/DX = 0.0 ! ! A18 A(3,4,12) 101.0709 111.4155 98.0317 -DE/DX = 0.0 ! ! A19 A(5,4,11) 118.8589 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,12) 119.6357 112.9112 121.8701 -DE/DX = 0.0 ! ! A21 A(11,4,12) 114.6845 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.688 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,15) 117.4507 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,15) 117.4479 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3825 61.0378 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,9) 91.3935 111.956 111.4155 -DE/DX = 0.0 ! ! A27 A(1,6,10) 101.0597 98.0317 112.9151 -DE/DX = 0.0 ! ! A28 A(5,6,9) 118.861 121.6516 112.9112 -DE/DX = 0.0 ! ! A29 A(5,6,10) 119.6347 121.8701 113.0432 -DE/DX = 0.0 ! ! A30 A(9,6,10) 114.6925 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7627 -98.5416 -118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 93.845 80.6381 60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4265 0.714 1.7805 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) -166.9658 179.8938 -179.016 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.0057 -179.564 122.9796 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -17.398 -0.3843 -57.8168 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0105 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 120.1491 115.0587 -119.5895 -DE/DX = 0.0 ! ! D9 D(2,1,6,10) -124.3495 -122.0966 120.4014 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1191 -115.0587 -120.4014 -DE/DX = 0.0 ! ! D11 D(7,1,6,9) 0.0195 0.0 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,10) 115.5209 122.8446 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3837 122.0966 119.5895 -DE/DX = 0.0 ! ! D14 D(8,1,6,9) -115.4777 -122.8446 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,10) 0.0237 0.0 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7635 118.5281 98.5416 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.0143 -122.9796 -0.714 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4341 -1.7805 179.564 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -93.8445 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D20 D(16,2,3,13) 17.4063 57.8168 -179.8938 -DE/DX = 0.0 ! ! D21 D(16,2,3,14) 166.958 179.016 0.3843 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0093 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) -120.1466 -120.4014 -115.0587 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 124.3589 119.5895 122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3827 -119.5895 115.0587 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) 115.48 120.009 0.0 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) -0.0146 0.0 -122.8446 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1169 120.4014 -122.0966 -DE/DX = 0.0 ! ! D29 D(14,3,4,11) -0.0204 0.0 122.8446 -DE/DX = 0.0 ! ! D30 D(14,3,4,12) -115.5149 -120.009 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7481 -118.5281 -98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) 93.8605 60.6754 80.6381 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 34.4421 1.7805 0.714 -DE/DX = 0.0 ! ! D34 D(11,4,5,15) -166.9492 -179.016 179.8938 -DE/DX = 0.0 ! ! D35 D(12,4,5,6) -176.0022 122.9796 -179.564 -DE/DX = 0.0 ! ! D36 D(12,4,5,15) -17.3935 -57.8168 -0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7446 98.5416 118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,9) -34.4429 -0.714 -122.9796 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 175.98 179.564 -1.7805 -DE/DX = 0.0 ! ! D40 D(15,5,6,1) -93.8647 -80.6381 -60.6754 -DE/DX = 0.0 ! ! D41 D(15,5,6,9) 166.9479 -179.8938 57.8168 -DE/DX = 0.0 ! ! D42 D(15,5,6,10) 17.3708 0.3843 179.016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076394 -2.480646 -0.103405 2 6 0 1.538617 -1.186588 0.038830 3 6 0 0.826580 -0.104958 -0.442391 4 6 0 -0.960262 -0.124756 0.734765 5 6 0 -0.782517 -1.212425 1.567756 6 6 0 -0.710598 -2.500584 1.073903 7 1 0 0.527036 -2.740438 -0.989260 8 1 0 1.623676 -3.291850 0.339043 9 1 0 -1.303582 -2.761215 0.216910 10 1 0 -0.507199 -3.315352 1.743315 11 1 0 -1.568729 -0.238078 -0.143263 12 1 0 -0.947071 0.867098 1.146338 13 1 0 1.183967 0.890809 -0.257872 14 1 0 0.261937 -0.218175 -1.349238 15 1 0 -0.357008 -1.029056 2.539318 16 1 0 2.260294 -0.999895 0.815316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381473 0.000000 3 C 2.412719 1.381482 0.000000 4 C 3.225014 2.802893 2.139834 0.000000 5 C 2.802983 2.779558 2.802921 1.381482 0.000000 6 C 2.140045 2.803022 3.225072 2.412863 1.381455 7 H 1.074255 2.120074 2.708237 3.467868 3.253933 8 H 1.073932 2.128260 3.376727 4.106558 3.409327 9 H 2.417768 3.254114 3.468136 2.708682 2.120152 10 H 2.571940 3.409145 4.106447 3.376736 2.128127 11 H 3.468051 3.253986 2.417582 1.074248 2.120157 12 H 4.106538 3.409229 2.571923 1.073936 2.128165 13 H 3.376706 2.128235 1.073929 2.571850 3.409335 14 H 2.708176 2.120017 1.074250 2.417760 3.253963 15 H 3.338524 3.141759 3.338477 2.106677 1.076390 16 H 2.106726 1.076384 2.106721 3.338314 3.141662 6 7 8 9 10 6 C 0.000000 7 H 2.417832 0.000000 8 H 2.571956 1.808608 0.000000 9 H 1.074243 2.192359 2.977470 0.000000 10 H 1.073932 2.977774 2.552090 1.808648 0.000000 11 H 2.708656 3.371905 4.444051 2.562468 3.762398 12 H 3.376751 4.443881 4.955534 3.762391 4.247677 13 H 4.106646 3.761973 4.247857 4.444164 4.955460 14 H 3.467972 2.561576 3.761929 3.372050 4.443868 15 H 2.106623 4.020102 3.726199 3.047943 2.425557 16 H 3.338433 3.047977 2.425939 4.020143 3.725795 11 12 13 14 15 11 H 0.000000 12 H 1.808575 0.000000 13 H 2.977391 2.552193 0.000000 14 H 2.192284 2.977820 1.808609 0.000000 15 H 3.047976 2.425690 3.726225 4.020136 0.000000 16 H 4.020032 3.725913 2.425896 3.047919 3.134215 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 -1.069887 -1.206468 0.178383 2 6 0 -1.389752 -0.000144 -0.414016 3 6 0 -1.070073 1.206251 0.178361 4 6 0 1.069761 1.206543 0.178360 5 6 0 1.389807 0.000148 -0.413818 6 6 0 1.070158 -1.206320 0.178362 7 1 0 -1.096060 -1.280922 1.249735 8 1 0 -1.275860 -2.124072 -0.340181 9 1 0 1.096299 -1.281134 1.249677 10 1 0 1.276230 -2.123684 -0.340588 11 1 0 1.095876 1.281334 1.249683 12 1 0 1.275857 2.123993 -0.340435 13 1 0 -1.276336 2.123785 -0.340205 14 1 0 -1.096407 1.280654 1.249708 15 1 0 1.567264 0.000145 -1.475479 16 1 0 -1.566951 -0.000158 -1.475714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348333 3.7588298 2.3802154 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52290 -0.50443 -0.48519 Alpha occ. eigenvalues -- -0.47662 -0.31348 -0.29212 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26437 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35698 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48105 0.53551 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84104 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00486 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09471 1.12983 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25786 1.31742 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37359 1.40832 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46680 1.47397 1.61231 1.78584 Alpha virt. eigenvalues -- 1.84863 1.86659 1.97388 2.11074 2.63465 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342134 0.439291 -0.105832 -0.020016 -0.032993 0.081109 2 C 0.439291 5.281989 0.439170 -0.033004 -0.086042 -0.032987 3 C -0.105832 0.439170 5.342178 0.081240 -0.033005 -0.020014 4 C -0.020016 -0.033004 0.081240 5.342140 0.439181 -0.105784 5 C -0.032993 -0.086042 -0.033005 0.439181 5.281976 0.439278 6 C 0.081109 -0.032987 -0.020014 -0.105784 0.439278 5.342122 7 H 0.395191 -0.054306 0.000909 0.000333 -0.000076 -0.016277 8 H 0.392453 -0.044215 0.003247 0.000120 0.000417 -0.009495 9 H -0.016277 -0.000076 0.000332 0.000912 -0.054287 0.395189 10 H -0.009494 0.000418 0.000120 0.003246 -0.044237 0.392456 11 H 0.000333 -0.000075 -0.016292 0.395182 -0.054287 0.000912 12 H 0.000121 0.000418 -0.009501 0.392452 -0.044229 0.003247 13 H 0.003247 -0.044217 0.392453 -0.009504 0.000417 0.000120 14 H 0.000909 -0.054314 0.395189 -0.016286 -0.000075 0.000333 15 H 0.000474 -0.000294 0.000474 -0.043468 0.407763 -0.043473 16 H -0.043453 0.407748 -0.043458 0.000474 -0.000294 0.000474 7 8 9 10 11 12 1 C 0.395191 0.392453 -0.016277 -0.009494 0.000333 0.000121 2 C -0.054306 -0.044215 -0.000076 0.000418 -0.000075 0.000418 3 C 0.000909 0.003247 0.000332 0.000120 -0.016292 -0.009501 4 C 0.000333 0.000120 0.000912 0.003246 0.395182 0.392452 5 C -0.000076 0.000417 -0.054287 -0.044237 -0.054287 -0.044229 6 C -0.016277 -0.009495 0.395189 0.392456 0.000912 0.003247 7 H 0.477428 -0.023484 -0.001575 0.000227 -0.000069 -0.000004 8 H -0.023484 0.468325 0.000226 -0.000081 -0.000004 -0.000001 9 H -0.001575 0.000226 0.477390 -0.023479 0.001743 -0.000029 10 H 0.000227 -0.000081 -0.023479 0.468340 -0.000029 -0.000059 11 H -0.000069 -0.000004 0.001743 -0.000029 0.477417 -0.023485 12 H -0.000004 -0.000001 -0.000029 -0.000059 -0.023485 0.468355 13 H -0.000029 -0.000059 -0.000004 -0.000001 0.000226 -0.000081 14 H 0.001746 -0.000029 -0.000069 -0.000004 -0.001576 0.000227 15 H -0.000006 -0.000007 0.002373 -0.002370 0.002373 -0.002370 16 H 0.002373 -0.002367 -0.000006 -0.000007 -0.000006 -0.000007 13 14 15 16 1 C 0.003247 0.000909 0.000474 -0.043453 2 C -0.044217 -0.054314 -0.000294 0.407748 3 C 0.392453 0.395189 0.000474 -0.043458 4 C -0.009504 -0.016286 -0.043468 0.000474 5 C 0.000417 -0.000075 0.407763 -0.000294 6 C 0.000120 0.000333 -0.043473 0.000474 7 H -0.000029 0.001746 -0.000006 0.002373 8 H -0.000059 -0.000029 -0.000007 -0.002367 9 H -0.000004 -0.000069 0.002373 -0.000006 10 H -0.000001 -0.000004 -0.002370 -0.000007 11 H 0.000226 -0.001576 0.002373 -0.000006 12 H -0.000081 0.000227 -0.002370 -0.000007 13 H 0.468327 -0.023481 -0.000007 -0.002368 14 H -0.023481 0.477436 -0.000006 0.002374 15 H -0.000007 -0.000006 0.469750 0.000041 16 H -0.002368 0.002374 0.000041 0.469724 Mulliken charges: 1 1 C -0.427195 2 C -0.219505 3 C -0.427210 4 C -0.427220 5 C -0.219506 6 C -0.427209 7 H 0.217620 8 H 0.214955 9 H 0.217639 10 H 0.214953 11 H 0.217637 12 H 0.214947 13 H 0.214958 14 H 0.217626 15 H 0.208752 16 H 0.208757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 2 C -0.010748 3 C 0.005375 4 C 0.005364 5 C -0.010754 6 C 0.005383 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8243 YY= -35.7149 ZZ= -36.1427 XY= -0.0011 XZ= -0.0008 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9303 YY= 3.1791 ZZ= 2.7512 XY= -0.0011 XZ= -0.0008 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0012 ZZZ= 1.4132 XYY= -0.0012 XXY= 0.0017 XXZ= -2.2477 XZZ= 0.0000 YZZ= -0.0006 YYZ= -1.4211 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1731 YYYY= -307.7787 ZZZZ= -89.1418 XXXY= -0.0071 XXXZ= -0.0052 YYYX= -0.0013 YYYZ= 0.0006 ZZZX= -0.0005 ZZZY= -0.0004 XXYY= -116.4788 XXZZ= -75.9943 YYZZ= -68.2313 XXYZ= -0.0004 YYXZ= -0.0004 ZZXY= -0.0011 N-N= 2.288312546404D+02 E-N=-9.960078939502D+02 KE= 2.312132878584D+02 1\1\GINC-DYN1192-181\FTS\RHF\3-21G*\C6H10\OA1811\22-Oct-2013\0\\# opt= qst2 freq hf/3-21g* geom=connectivity\\Boat TS Optimisation 2\\0,1\C,1 .0763938834,-2.4806464461,-0.1034051479\C,1.5386169312,-1.1865878726,0 .0388301321\C,0.8265800538,-0.1049579012,-0.4423907\C,-0.9602616493,-0 .1247556536,0.7347648225\C,-0.7825171363,-1.2124247299,1.5677560726\C, -0.7105977897,-2.5005841563,1.073903497\H,0.5270361148,-2.7404378184,- 0.9892596626\H,1.6236760905,-3.2918503334,0.3390426638\H,-1.3035817824 ,-2.7612147219,0.2169095053\H,-0.5071994292,-3.3153520896,1.7433152959 \H,-1.5687290256,-0.2380783863,-0.1432632332\H,-0.9470711429,0.8670976 882,1.1463375389\H,1.1839671171,0.8908085527,-0.2578715324\H,0.2619367 786,-0.2181747176,-1.349238245\H,-0.357007575,-1.0290563494,2.53931828 03\H,2.2602944412,-0.9998946847,0.8153155228\\Version=EM64M-G09RevD.01 \State=1-A\HF=-231.6028025\RMSD=5.441e-09\RMSF=1.668e-05\Dipole=-0.033 5727,-0.0108859,-0.0513313\Quadrupole=-2.4522999,2.3533502,0.0989498,- 0.0824535,2.9693931,-0.0110117\PG=C01 [X(C6H10)]\\@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 2 minutes 17.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:24:19 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=5,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=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: "OJA_Boat_TS_Opt_Freq_Finally.chk" ---------------------- Boat TS Optimisation 2 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0763938834,-2.4806464461,-0.1034051479 C,0,1.5386169312,-1.1865878726,0.0388301321 C,0,0.8265800538,-0.1049579012,-0.4423907 C,0,-0.9602616493,-0.1247556536,0.7347648225 C,0,-0.7825171363,-1.2124247299,1.5677560726 C,0,-0.7105977897,-2.5005841563,1.073903497 H,0,0.5270361148,-2.7404378184,-0.9892596626 H,0,1.6236760905,-3.2918503334,0.3390426638 H,0,-1.3035817824,-2.7612147219,0.2169095053 H,0,-0.5071994292,-3.3153520896,1.7433152959 H,0,-1.5687290256,-0.2380783863,-0.1432632332 H,0,-0.9470711429,0.8670976882,1.1463375389 H,0,1.1839671171,0.8908085527,-0.2578715324 H,0,0.2619367786,-0.2181747176,-1.349238245 H,0,-0.357007575,-1.0290563494,2.5393182803 H,0,2.2602944412,-0.9998946847,0.8153155228 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) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3839 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8512 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6458 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.397 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0607 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6875 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6744 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 117.4563 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 117.4551 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3867 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6428 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8455 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0664 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4042 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6882 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3883 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 91.3935 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 101.0709 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 118.8589 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 119.6357 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 114.6845 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.688 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 117.4507 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 117.4479 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3825 calculate D2E/DX2 analytically ! ! A26 A(1,6,9) 91.3935 calculate D2E/DX2 analytically ! ! A27 A(1,6,10) 101.0597 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 118.861 calculate D2E/DX2 analytically ! ! A29 A(5,6,10) 119.6347 calculate D2E/DX2 analytically ! ! A30 A(9,6,10) 114.6925 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7627 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 93.845 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.4265 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,16) -166.9658 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -176.0057 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) -17.398 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0105 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) 120.1491 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,10) -124.3495 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -120.1191 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,9) 0.0195 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,10) 115.5209 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.3837 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,9) -115.4777 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,10) 0.0237 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7635 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 176.0143 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.4341 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) -93.8445 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,13) 17.4063 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,14) 166.958 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0093 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) -120.1466 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) 124.3589 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3827 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,11) 115.48 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,12) -0.0146 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1169 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,11) -0.0204 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,12) -115.5149 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7481 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,15) 93.8605 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) 34.4421 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,15) -166.9492 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,6) -176.0022 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,15) -17.3935 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7446 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,9) -34.4429 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) 175.98 calculate D2E/DX2 analytically ! ! D40 D(15,5,6,1) -93.8647 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,9) 166.9479 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,10) 17.3708 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 1.076394 -2.480646 -0.103405 2 6 0 1.538617 -1.186588 0.038830 3 6 0 0.826580 -0.104958 -0.442391 4 6 0 -0.960262 -0.124756 0.734765 5 6 0 -0.782517 -1.212425 1.567756 6 6 0 -0.710598 -2.500584 1.073903 7 1 0 0.527036 -2.740438 -0.989260 8 1 0 1.623676 -3.291850 0.339043 9 1 0 -1.303582 -2.761215 0.216910 10 1 0 -0.507199 -3.315352 1.743315 11 1 0 -1.568729 -0.238078 -0.143263 12 1 0 -0.947071 0.867098 1.146338 13 1 0 1.183967 0.890809 -0.257872 14 1 0 0.261937 -0.218175 -1.349238 15 1 0 -0.357008 -1.029056 2.539318 16 1 0 2.260294 -0.999895 0.815316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381473 0.000000 3 C 2.412719 1.381482 0.000000 4 C 3.225014 2.802893 2.139834 0.000000 5 C 2.802983 2.779558 2.802921 1.381482 0.000000 6 C 2.140045 2.803022 3.225072 2.412863 1.381455 7 H 1.074255 2.120074 2.708237 3.467868 3.253933 8 H 1.073932 2.128260 3.376727 4.106558 3.409327 9 H 2.417768 3.254114 3.468136 2.708682 2.120152 10 H 2.571940 3.409145 4.106447 3.376736 2.128127 11 H 3.468051 3.253986 2.417582 1.074248 2.120157 12 H 4.106538 3.409229 2.571923 1.073936 2.128165 13 H 3.376706 2.128235 1.073929 2.571850 3.409335 14 H 2.708176 2.120017 1.074250 2.417760 3.253963 15 H 3.338524 3.141759 3.338477 2.106677 1.076390 16 H 2.106726 1.076384 2.106721 3.338314 3.141662 6 7 8 9 10 6 C 0.000000 7 H 2.417832 0.000000 8 H 2.571956 1.808608 0.000000 9 H 1.074243 2.192359 2.977470 0.000000 10 H 1.073932 2.977774 2.552090 1.808648 0.000000 11 H 2.708656 3.371905 4.444051 2.562468 3.762398 12 H 3.376751 4.443881 4.955534 3.762391 4.247677 13 H 4.106646 3.761973 4.247857 4.444164 4.955460 14 H 3.467972 2.561576 3.761929 3.372050 4.443868 15 H 2.106623 4.020102 3.726199 3.047943 2.425557 16 H 3.338433 3.047977 2.425939 4.020143 3.725795 11 12 13 14 15 11 H 0.000000 12 H 1.808575 0.000000 13 H 2.977391 2.552193 0.000000 14 H 2.192284 2.977820 1.808609 0.000000 15 H 3.047976 2.425690 3.726225 4.020136 0.000000 16 H 4.020032 3.725913 2.425896 3.047919 3.134215 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 -1.069887 -1.206468 0.178383 2 6 0 -1.389752 -0.000144 -0.414016 3 6 0 -1.070073 1.206251 0.178361 4 6 0 1.069761 1.206543 0.178360 5 6 0 1.389807 0.000148 -0.413818 6 6 0 1.070158 -1.206320 0.178362 7 1 0 -1.096060 -1.280922 1.249735 8 1 0 -1.275860 -2.124072 -0.340181 9 1 0 1.096299 -1.281134 1.249677 10 1 0 1.276230 -2.123684 -0.340588 11 1 0 1.095876 1.281334 1.249683 12 1 0 1.275857 2.123993 -0.340435 13 1 0 -1.276336 2.123785 -0.340205 14 1 0 -1.096407 1.280654 1.249708 15 1 0 1.567264 0.000145 -1.475479 16 1 0 -1.566951 -0.000158 -1.475714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348333 3.7588298 2.3802154 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312546404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Boat_TS_Opt_Freq_Finally.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602802466 A.U. after 1 cycles NFock= 1 Conv=0.62D-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=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.95D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.36D-13 3.10D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.51D-14 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52290 -0.50443 -0.48519 Alpha occ. eigenvalues -- -0.47662 -0.31348 -0.29212 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26437 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35698 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48105 0.53551 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84104 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00486 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09471 1.12983 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25786 1.31742 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37359 1.40832 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46680 1.47397 1.61231 1.78584 Alpha virt. eigenvalues -- 1.84863 1.86659 1.97388 2.11074 2.63465 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342134 0.439291 -0.105832 -0.020016 -0.032993 0.081109 2 C 0.439291 5.281989 0.439170 -0.033004 -0.086042 -0.032987 3 C -0.105832 0.439170 5.342178 0.081240 -0.033005 -0.020014 4 C -0.020016 -0.033004 0.081240 5.342140 0.439181 -0.105784 5 C -0.032993 -0.086042 -0.033005 0.439181 5.281976 0.439278 6 C 0.081109 -0.032987 -0.020014 -0.105784 0.439278 5.342122 7 H 0.395191 -0.054306 0.000909 0.000333 -0.000076 -0.016277 8 H 0.392453 -0.044215 0.003247 0.000120 0.000417 -0.009495 9 H -0.016277 -0.000076 0.000332 0.000912 -0.054287 0.395189 10 H -0.009494 0.000418 0.000120 0.003246 -0.044237 0.392456 11 H 0.000333 -0.000075 -0.016292 0.395182 -0.054287 0.000912 12 H 0.000121 0.000418 -0.009501 0.392452 -0.044229 0.003247 13 H 0.003247 -0.044217 0.392453 -0.009504 0.000417 0.000120 14 H 0.000909 -0.054314 0.395189 -0.016286 -0.000075 0.000333 15 H 0.000474 -0.000294 0.000474 -0.043468 0.407763 -0.043473 16 H -0.043453 0.407748 -0.043458 0.000474 -0.000294 0.000474 7 8 9 10 11 12 1 C 0.395191 0.392453 -0.016277 -0.009494 0.000333 0.000121 2 C -0.054306 -0.044215 -0.000076 0.000418 -0.000075 0.000418 3 C 0.000909 0.003247 0.000332 0.000120 -0.016292 -0.009501 4 C 0.000333 0.000120 0.000912 0.003246 0.395182 0.392452 5 C -0.000076 0.000417 -0.054287 -0.044237 -0.054287 -0.044229 6 C -0.016277 -0.009495 0.395189 0.392456 0.000912 0.003247 7 H 0.477428 -0.023484 -0.001575 0.000227 -0.000069 -0.000004 8 H -0.023484 0.468325 0.000226 -0.000081 -0.000004 -0.000001 9 H -0.001575 0.000226 0.477390 -0.023479 0.001743 -0.000029 10 H 0.000227 -0.000081 -0.023479 0.468340 -0.000029 -0.000059 11 H -0.000069 -0.000004 0.001743 -0.000029 0.477417 -0.023485 12 H -0.000004 -0.000001 -0.000029 -0.000059 -0.023485 0.468355 13 H -0.000029 -0.000059 -0.000004 -0.000001 0.000226 -0.000081 14 H 0.001746 -0.000029 -0.000069 -0.000004 -0.001576 0.000227 15 H -0.000006 -0.000007 0.002373 -0.002370 0.002373 -0.002370 16 H 0.002373 -0.002367 -0.000006 -0.000007 -0.000006 -0.000007 13 14 15 16 1 C 0.003247 0.000909 0.000474 -0.043453 2 C -0.044217 -0.054314 -0.000294 0.407748 3 C 0.392453 0.395189 0.000474 -0.043458 4 C -0.009504 -0.016286 -0.043468 0.000474 5 C 0.000417 -0.000075 0.407763 -0.000294 6 C 0.000120 0.000333 -0.043473 0.000474 7 H -0.000029 0.001746 -0.000006 0.002373 8 H -0.000059 -0.000029 -0.000007 -0.002367 9 H -0.000004 -0.000069 0.002373 -0.000006 10 H -0.000001 -0.000004 -0.002370 -0.000007 11 H 0.000226 -0.001576 0.002373 -0.000006 12 H -0.000081 0.000227 -0.002370 -0.000007 13 H 0.468327 -0.023481 -0.000007 -0.002368 14 H -0.023481 0.477436 -0.000006 0.002374 15 H -0.000007 -0.000006 0.469750 0.000041 16 H -0.002368 0.002374 0.000041 0.469724 Mulliken charges: 1 1 C -0.427195 2 C -0.219505 3 C -0.427210 4 C -0.427220 5 C -0.219506 6 C -0.427209 7 H 0.217620 8 H 0.214955 9 H 0.217639 10 H 0.214953 11 H 0.217637 12 H 0.214947 13 H 0.214958 14 H 0.217626 15 H 0.208752 16 H 0.208757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 2 C -0.010747 3 C 0.005375 4 C 0.005364 5 C -0.010754 6 C 0.005383 APT charges: 1 1 C 0.064345 2 C -0.168904 3 C 0.064406 4 C 0.064399 5 C -0.168873 6 C 0.064336 7 H 0.003695 8 H 0.004954 9 H 0.003721 10 H 0.004941 11 H 0.003691 12 H 0.004897 13 H 0.004924 14 H 0.003670 15 H 0.022884 16 H 0.022913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072995 2 C -0.145991 3 C 0.073001 4 C 0.072986 5 C -0.145989 6 C 0.072998 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8243 YY= -35.7149 ZZ= -36.1427 XY= -0.0011 XZ= -0.0008 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9303 YY= 3.1791 ZZ= 2.7512 XY= -0.0011 XZ= -0.0008 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0012 ZZZ= 1.4132 XYY= -0.0012 XXY= 0.0017 XXZ= -2.2477 XZZ= 0.0000 YZZ= -0.0006 YYZ= -1.4211 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1731 YYYY= -307.7787 ZZZZ= -89.1418 XXXY= -0.0071 XXXZ= -0.0052 YYYX= -0.0013 YYYZ= 0.0006 ZZZX= -0.0005 ZZZY= -0.0004 XXYY= -116.4788 XXZZ= -75.9943 YYZZ= -68.2313 XXYZ= -0.0004 YYXZ= -0.0004 ZZXY= -0.0011 N-N= 2.288312546404D+02 E-N=-9.960078939290D+02 KE= 2.312132878559D+02 Exact polarizability: 63.746 -0.001 74.237 -0.002 -0.002 50.336 Approx polarizability: 59.557 -0.002 74.158 -0.001 -0.004 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0331 -0.0003 0.0001 0.0005 1.4804 2.9467 Low frequencies --- 5.0379 155.3276 382.0419 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2462800 1.1563029 0.3269489 Diagonal vibrational hyperpolarizability: -0.0164670 0.0224344 -0.5216782 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0331 155.3276 382.0419 Red. masses -- 8.4518 2.2249 5.3941 Frc consts -- 3.5139 0.0316 0.4639 IR Inten -- 1.6179 0.0000 0.0610 Raman Activ -- 27.0163 0.1940 42.0810 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3147 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 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 8 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 9 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 10 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 11 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 12 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 13 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 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 16 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 4 5 6 A A A Frequencies -- 395.2496 441.9239 459.3018 Red. masses -- 4.5464 2.1413 2.1446 Frc consts -- 0.4185 0.2464 0.2666 IR Inten -- 0.0000 12.2231 0.0505 Raman Activ -- 21.0836 18.1755 1.7638 Depolar (P) -- 0.7500 0.7500 0.1212 Depolar (U) -- 0.8571 0.8571 0.2162 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 -0.03 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.10 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.03 -0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.06 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.14 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.06 -0.05 7 1 0.22 0.17 -0.04 -0.24 0.06 0.09 0.19 -0.15 -0.05 8 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.04 0.02 -0.09 9 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.16 -0.26 -0.07 10 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.03 0.03 -0.18 11 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.16 0.26 -0.07 12 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.03 -0.03 -0.18 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.04 -0.02 -0.09 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 0.19 0.15 -0.05 15 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.45 0.00 0.19 16 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.49 0.00 0.16 7 8 9 A A A Frequencies -- 459.8041 494.2259 858.5269 Red. masses -- 1.7240 1.8143 1.4368 Frc consts -- 0.2148 0.2611 0.6240 IR Inten -- 2.7160 0.0413 0.1264 Raman Activ -- 0.6674 8.2031 5.1451 Depolar (P) -- 0.7028 0.1991 0.7302 Depolar (U) -- 0.8255 0.3320 0.8440 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 -0.03 -0.01 2 6 0.01 0.00 0.13 -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 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.04 -0.01 5 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 -0.07 -0.38 -0.06 0.12 0.32 0.04 0.21 0.08 0.00 8 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 -0.38 -0.03 0.13 9 1 -0.11 0.34 0.04 -0.12 0.32 0.04 -0.21 0.08 0.00 10 1 0.04 -0.04 0.26 0.01 -0.03 0.25 0.38 -0.03 0.13 11 1 -0.11 -0.34 0.04 -0.12 -0.32 0.04 -0.21 -0.08 0.00 12 1 0.04 0.04 0.26 0.01 0.03 0.25 0.38 0.03 0.13 13 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.07 0.38 -0.06 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 0.19 0.00 -0.08 0.31 0.00 -0.04 0.23 0.00 0.07 16 1 0.07 0.00 0.12 -0.31 0.00 -0.04 -0.23 0.00 0.07 10 11 12 A A A Frequencies -- 865.3850 872.1310 886.1141 Red. masses -- 1.2606 1.4578 1.0880 Frc consts -- 0.5562 0.6533 0.5033 IR Inten -- 15.8265 71.8250 7.4517 Raman Activ -- 1.1293 6.2483 0.6314 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 4 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 7 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 8 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 9 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 10 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 11 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 12 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 13 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 14 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 15 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 16 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 13 14 15 A A A Frequencies -- 981.2642 1085.2379 1105.8222 Red. masses -- 1.2295 1.0423 1.8287 Frc consts -- 0.6975 0.7232 1.3175 IR Inten -- 0.0000 0.0000 2.6474 Raman Activ -- 0.7770 3.8285 7.1558 Depolar (P) -- 0.7500 0.7500 0.0479 Depolar (U) -- 0.8571 0.8571 0.0913 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 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 8 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 9 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 10 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 11 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 12 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 13 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 14 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 15 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 16 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 16 17 18 A A A Frequencies -- 1119.3016 1131.1020 1160.6912 Red. masses -- 1.0766 1.9137 1.2592 Frc consts -- 0.7947 1.4425 0.9995 IR Inten -- 0.2043 26.4205 0.1542 Raman Activ -- 0.0001 0.1126 19.2894 Depolar (P) -- 0.7324 0.7500 0.3201 Depolar (U) -- 0.8455 0.8571 0.4850 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 0.25 -0.25 0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 8 1 -0.19 0.17 -0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 9 1 -0.25 -0.25 0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 10 1 0.19 0.17 -0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 11 1 0.25 -0.25 -0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 12 1 -0.19 0.17 0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 13 1 0.19 0.17 0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 14 1 -0.25 -0.25 -0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 15 1 0.00 -0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 16 1 0.00 -0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 19 20 21 A A A Frequencies -- 1162.5954 1188.1953 1198.1691 Red. masses -- 1.2209 1.2189 1.2364 Frc consts -- 0.9723 1.0139 1.0458 IR Inten -- 31.5590 0.0000 0.0002 Raman Activ -- 2.9798 5.4194 6.9369 Depolar (P) -- 0.7499 0.1495 0.7500 Depolar (U) -- 0.8571 0.2602 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 -0.09 -0.02 0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 8 1 0.35 -0.07 -0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 9 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 0.36 0.02 0.00 10 1 0.35 0.07 0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 11 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 -0.36 0.02 0.00 12 1 0.35 -0.07 0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 13 1 0.35 0.07 -0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 14 1 -0.09 0.02 0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 15 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 -0.02 0.00 16 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 1218.4788 1396.4921 1403.0759 Red. masses -- 1.2707 1.4490 2.0927 Frc consts -- 1.1115 1.6649 2.4272 IR Inten -- 20.3827 3.5375 2.1054 Raman Activ -- 3.2385 7.0410 2.6159 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 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 8 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 9 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 10 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 11 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 12 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 16 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 25 26 27 A A A Frequencies -- 1417.6401 1423.5475 1583.0022 Red. masses -- 1.8756 1.3470 1.3352 Frc consts -- 2.2208 1.6083 1.9713 IR Inten -- 0.1057 0.0000 10.4132 Raman Activ -- 9.9327 8.8650 0.0172 Depolar (P) -- 0.0500 0.7500 0.7498 Depolar (U) -- 0.0953 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 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 -0.06 0.02 -0.01 -0.03 7 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 8 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 9 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 10 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 11 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 12 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 13 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 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 -0.02 0.00 0.16 0.00 -0.62 0.00 0.00 -0.49 0.00 16 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 28 29 30 A A A Frequencies -- 1599.7437 1671.4206 1687.0368 Red. masses -- 1.1983 1.2690 1.5063 Frc consts -- 1.8068 2.0888 2.5259 IR Inten -- 0.0000 0.5772 0.0584 Raman Activ -- 9.3324 3.5397 23.4267 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.08 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 4 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.08 -0.02 7 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.10 -0.35 -0.05 8 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.28 9 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.10 -0.35 -0.05 10 1 0.03 0.19 -0.31 0.03 0.16 -0.33 0.06 -0.08 0.28 11 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.33 0.05 12 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.07 -0.26 13 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.07 -0.26 14 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.33 0.05 15 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 16 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 31 32 33 A A A Frequencies -- 1687.1381 1747.4902 3301.9198 Red. masses -- 1.2401 2.8534 1.0712 Frc consts -- 2.0798 5.1339 6.8811 IR Inten -- 8.4604 0.0000 0.4531 Raman Activ -- 10.5383 22.2167 20.7780 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 -0.06 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.00 -0.03 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.06 0.31 0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 8 1 -0.01 0.15 -0.33 -0.01 0.00 0.20 0.05 0.21 0.13 9 1 -0.06 0.31 0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 10 1 0.01 0.15 -0.33 -0.01 0.00 -0.20 0.05 -0.22 -0.13 11 1 -0.07 -0.33 0.06 0.01 0.30 -0.08 0.00 0.01 0.19 12 1 0.01 -0.16 -0.34 0.01 0.00 0.20 0.05 0.22 -0.13 13 1 -0.01 -0.16 -0.34 0.01 0.00 -0.20 0.05 -0.21 0.13 14 1 0.07 -0.33 0.06 0.01 -0.30 0.07 0.00 -0.01 -0.18 15 1 0.00 0.00 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.54 16 1 0.00 0.00 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 34 35 36 A A A Frequencies -- 3302.8373 3307.1805 3308.8968 Red. masses -- 1.0590 1.0816 1.0751 Frc consts -- 6.8062 6.9702 6.9355 IR Inten -- 0.0001 27.4407 31.0333 Raman Activ -- 26.9542 77.8086 2.0730 Depolar (P) -- 0.7500 0.6988 0.7495 Depolar (U) -- 0.8571 0.8227 0.8568 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 0.03 6 6 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 0.02 -0.02 7 1 0.00 -0.02 0.39 0.00 0.00 -0.07 0.00 0.02 -0.35 8 1 -0.05 -0.26 -0.16 0.03 0.15 0.09 0.03 0.17 0.10 9 1 0.00 0.02 -0.39 0.00 0.00 -0.06 0.00 -0.02 0.35 10 1 -0.05 0.26 0.16 -0.03 0.15 0.09 0.03 -0.17 -0.10 11 1 0.00 0.02 0.39 0.00 0.00 -0.05 0.00 0.02 0.35 12 1 0.05 0.26 -0.16 -0.03 -0.15 0.09 0.03 0.17 -0.10 13 1 0.05 -0.26 0.16 0.03 -0.15 0.09 0.03 -0.17 0.10 14 1 0.00 -0.02 -0.39 0.00 0.00 -0.07 0.00 -0.02 -0.35 15 1 0.00 0.00 0.00 0.11 0.00 -0.64 0.07 0.00 -0.40 16 1 0.00 0.00 0.00 -0.11 0.00 -0.64 0.07 0.00 0.41 37 38 39 A A A Frequencies -- 3317.4761 3324.5935 3379.7881 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8455 6.9311 7.5045 IR Inten -- 30.9223 1.1400 0.0001 Raman Activ -- 0.2681 361.6230 23.4901 Depolar (P) -- 0.7499 0.0785 0.7500 Depolar (U) -- 0.8571 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 4 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 7 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 8 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 9 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 10 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 11 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 12 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 13 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 14 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 15 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3383.8803 3396.8282 3403.6459 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5731 7.6029 IR Inten -- 1.5780 12.5697 40.0679 Raman Activ -- 36.0419 92.0833 97.8212 Depolar (P) -- 0.7500 0.7500 0.6035 Depolar (U) -- 0.8571 0.8571 0.7527 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 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 8 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 9 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 10 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 11 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 12 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 16 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 ------------------- - 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 -- 397.97300 480.13379 758.22599 X 1.00000 -0.00004 -0.00001 Y 0.00004 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11423 Rotational constants (GHZ): 4.53483 3.75883 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.4 (Joules/Mol) 95.30172 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.48 549.67 568.68 635.83 660.83 (Kelvin) 661.55 711.08 1235.23 1245.09 1254.80 1274.92 1411.82 1561.41 1591.03 1610.42 1627.40 1669.97 1672.71 1709.55 1723.90 1753.12 2009.24 2018.71 2039.67 2048.16 2277.58 2301.67 2404.80 2427.27 2427.41 2514.25 4750.72 4752.04 4758.29 4760.76 4773.10 4783.34 4862.76 4868.64 4887.27 4897.08 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257749D-56 -56.588803 -130.300533 Total V=0 0.185251D+14 13.267760 30.550146 Vib (Bot) 0.647212D-69 -69.188954 -159.313453 Vib (Bot) 1 0.130339D+01 0.115074 0.264967 Vib (Bot) 2 0.472584D+00 -0.325521 -0.749539 Vib (Bot) 3 0.452509D+00 -0.344373 -0.792948 Vib (Bot) 4 0.390579D+00 -0.408291 -0.940125 Vib (Bot) 5 0.370533D+00 -0.431174 -0.992814 Vib (Bot) 6 0.369974D+00 -0.431829 -0.994322 Vib (Bot) 7 0.334247D+00 -0.475933 -1.095875 Vib (V=0) 0.465167D+01 0.667609 1.537226 Vib (V=0) 1 0.189600D+01 0.277839 0.639747 Vib (V=0) 2 0.118799D+01 0.074814 0.172266 Vib (V=0) 3 0.117436D+01 0.069802 0.160725 Vib (V=0) 4 0.113447D+01 0.054793 0.126165 Vib (V=0) 5 0.112233D+01 0.050120 0.115407 Vib (V=0) 6 0.112200D+01 0.049992 0.115111 Vib (V=0) 7 0.110143D+01 0.041958 0.096612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134354 11.822286 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034267 0.000047168 0.000002493 2 6 -0.000013195 -0.000046719 -0.000021768 3 6 -0.000006657 -0.000010485 0.000023104 4 6 0.000023484 -0.000000665 -0.000006865 5 6 -0.000018257 -0.000030468 -0.000003930 6 6 0.000005818 0.000042564 0.000028379 7 1 -0.000000611 0.000000236 0.000007781 8 1 0.000010382 0.000004892 -0.000003977 9 1 0.000003396 0.000002340 -0.000002305 10 1 -0.000022925 -0.000006908 -0.000000252 11 1 -0.000004987 -0.000008679 0.000004764 12 1 -0.000008981 -0.000000630 0.000002286 13 1 0.000008711 0.000000926 -0.000004261 14 1 -0.000003623 0.000009194 0.000000959 15 1 0.000006610 0.000002188 -0.000020294 16 1 -0.000013433 -0.000004956 -0.000006114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047168 RMS 0.000016684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058635 RMS 0.000009601 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04997 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08520 0.08741 0.10155 0.13075 0.13196 Eigenvalues --- 0.14245 0.16303 0.22101 0.38555 0.38608 Eigenvalues --- 0.38960 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48013 Eigenvalues --- 0.48497 0.57769 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 -0.55522 0.55513 0.15001 0.15001 -0.14999 R13 D41 D34 D21 D4 1 -0.14998 0.11749 0.11749 -0.11742 -0.11741 Angle between quadratic step and forces= 72.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015965 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00006 0.00000 -0.00005 -0.00005 2.61055 R2 4.04410 0.00002 0.00000 -0.00012 -0.00012 4.04398 R3 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R4 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R5 2.61062 -0.00001 0.00000 -0.00007 -0.00007 2.61055 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04370 -0.00001 0.00000 0.00028 0.00028 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61062 -0.00001 0.00000 -0.00007 -0.00007 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61057 -0.00004 0.00000 -0.00002 -0.00002 2.61055 R14 2.03408 -0.00002 0.00000 -0.00004 -0.00004 2.03404 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A2 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A3 2.08821 0.00000 0.00000 -0.00011 -0.00011 2.08810 A4 1.59518 -0.00001 0.00000 -0.00005 -0.00005 1.59512 A5 1.76384 0.00001 0.00000 0.00022 0.00022 1.76406 A6 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A7 2.12362 0.00001 0.00000 0.00017 0.00017 2.12379 A8 2.05000 -0.00001 0.00000 -0.00010 -0.00010 2.04989 A9 2.04998 0.00000 0.00000 -0.00008 -0.00008 2.04989 A10 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A11 2.08816 0.00000 0.00000 -0.00006 -0.00006 2.08810 A12 2.07424 0.00000 0.00000 0.00014 0.00014 2.07439 A13 1.76394 0.00001 0.00000 0.00012 0.00012 1.76406 A14 1.59530 -0.00001 0.00000 -0.00018 -0.00018 1.59512 A15 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A16 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A17 1.59512 0.00000 0.00000 0.00001 0.00001 1.59512 A18 1.76402 0.00001 0.00000 0.00004 0.00004 1.76406 A19 2.07448 0.00000 0.00000 -0.00009 -0.00009 2.07439 A20 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A21 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A22 2.12386 0.00001 0.00000 -0.00007 -0.00007 2.12379 A23 2.04990 -0.00001 0.00000 -0.00001 -0.00001 2.04989 A24 2.04985 0.00000 0.00000 0.00004 0.00004 2.04989 A25 1.80436 0.00000 0.00000 0.00005 0.00005 1.80442 A26 1.59512 0.00000 0.00000 0.00001 0.00001 1.59512 A27 1.76382 0.00001 0.00000 0.00024 0.00024 1.76406 A28 2.07452 0.00000 0.00000 -0.00013 -0.00013 2.07439 A29 2.08802 0.00000 0.00000 0.00008 0.00008 2.08810 A30 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 D1 -1.13032 0.00001 0.00000 0.00017 0.00017 -1.13015 D2 1.63790 0.00001 0.00000 0.00010 0.00010 1.63801 D3 0.60086 0.00000 0.00000 0.00014 0.00014 0.60100 D4 -2.91410 0.00000 0.00000 0.00007 0.00007 -2.91404 D5 -3.07188 0.00000 0.00000 -0.00006 -0.00006 -3.07194 D6 -0.30365 -0.00001 0.00000 -0.00014 -0.00014 -0.30379 D7 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D8 2.09700 0.00000 0.00000 -0.00031 -0.00031 2.09669 D9 -2.17031 0.00000 0.00000 -0.00039 -0.00039 -2.17070 D10 -2.09647 0.00000 0.00000 -0.00022 -0.00022 -2.09669 D11 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D12 2.01622 0.00000 0.00000 -0.00042 -0.00042 2.01580 D13 2.17091 0.00000 0.00000 -0.00021 -0.00021 2.17070 D14 -2.01547 0.00000 0.00000 -0.00033 -0.00033 -2.01580 D15 0.00041 -0.00001 0.00000 -0.00041 -0.00041 0.00000 D16 1.13034 -0.00001 0.00000 -0.00019 -0.00019 1.13015 D17 3.07203 0.00000 0.00000 -0.00009 -0.00009 3.07194 D18 -0.60099 0.00000 0.00000 -0.00001 -0.00001 -0.60100 D19 -1.63789 0.00000 0.00000 -0.00011 -0.00011 -1.63801 D20 0.30380 0.00001 0.00000 -0.00001 -0.00001 0.30379 D21 2.91397 0.00000 0.00000 0.00007 0.00007 2.91404 D22 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D23 -2.09695 0.00001 0.00000 0.00026 0.00026 -2.09669 D24 2.17047 0.00000 0.00000 0.00023 0.00023 2.17070 D25 -2.17089 0.00000 0.00000 0.00019 0.00019 -2.17070 D26 2.01551 0.00000 0.00000 0.00029 0.00029 2.01580 D27 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D28 2.09644 0.00000 0.00000 0.00025 0.00025 2.09669 D29 -0.00036 0.00001 0.00000 0.00036 0.00036 0.00000 D30 -2.01612 0.00000 0.00000 0.00032 0.00032 -2.01580 D31 -1.13007 0.00000 0.00000 -0.00008 -0.00008 -1.13015 D32 1.63818 0.00000 0.00000 -0.00017 -0.00017 1.63801 D33 0.60113 0.00001 0.00000 -0.00013 -0.00013 0.60100 D34 -2.91381 0.00000 0.00000 -0.00022 -0.00022 -2.91404 D35 -3.07182 0.00000 0.00000 -0.00012 -0.00012 -3.07194 D36 -0.30357 -0.00001 0.00000 -0.00021 -0.00021 -0.30379 D37 1.13001 0.00000 0.00000 0.00014 0.00014 1.13015 D38 -0.60114 0.00000 0.00000 0.00015 0.00015 -0.60100 D39 3.07143 0.00001 0.00000 0.00051 0.00051 3.07194 D40 -1.63825 0.00000 0.00000 0.00024 0.00024 -1.63801 D41 2.91379 0.00001 0.00000 0.00024 0.00024 2.91403 D42 0.30318 0.00001 0.00000 0.00061 0.00061 0.30379 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.403307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3839 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8512 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6458 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.397 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0607 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6875 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6744 -DE/DX = 0.0 ! ! A8 A(1,2,16) 117.4563 -DE/DX = 0.0 ! ! A9 A(3,2,16) 117.4551 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3867 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6428 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8455 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0664 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4042 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6882 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3883 -DE/DX = 0.0 ! ! A17 A(3,4,11) 91.3935 -DE/DX = 0.0 ! ! A18 A(3,4,12) 101.0709 -DE/DX = 0.0 ! ! A19 A(5,4,11) 118.8589 -DE/DX = 0.0 ! ! A20 A(5,4,12) 119.6357 -DE/DX = 0.0 ! ! A21 A(11,4,12) 114.6845 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.688 -DE/DX = 0.0 ! ! A23 A(4,5,15) 117.4507 -DE/DX = 0.0 ! ! A24 A(6,5,15) 117.4479 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3825 -DE/DX = 0.0 ! ! A26 A(1,6,9) 91.3935 -DE/DX = 0.0 ! ! A27 A(1,6,10) 101.0597 -DE/DX = 0.0 ! ! A28 A(5,6,9) 118.861 -DE/DX = 0.0 ! ! A29 A(5,6,10) 119.6347 -DE/DX = 0.0 ! ! A30 A(9,6,10) 114.6925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7627 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 93.845 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4265 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) -166.9658 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.0057 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -17.398 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0105 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 120.1491 -DE/DX = 0.0 ! ! D9 D(2,1,6,10) -124.3495 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1191 -DE/DX = 0.0 ! ! D11 D(7,1,6,9) 0.0195 -DE/DX = 0.0 ! ! D12 D(7,1,6,10) 115.5209 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3837 -DE/DX = 0.0 ! ! D14 D(8,1,6,9) -115.4777 -DE/DX = 0.0 ! ! D15 D(8,1,6,10) 0.0237 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7635 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.0143 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4341 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -93.8445 -DE/DX = 0.0 ! ! D20 D(16,2,3,13) 17.4063 -DE/DX = 0.0 ! ! D21 D(16,2,3,14) 166.958 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0093 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) -120.1466 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 124.3589 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3827 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) 115.48 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) -0.0146 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1169 -DE/DX = 0.0 ! ! D29 D(14,3,4,11) -0.0204 -DE/DX = 0.0 ! ! D30 D(14,3,4,12) -115.5149 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7481 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) 93.8605 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 34.4421 -DE/DX = 0.0 ! ! D34 D(11,4,5,15) -166.9492 -DE/DX = 0.0 ! ! D35 D(12,4,5,6) -176.0022 -DE/DX = 0.0 ! ! D36 D(12,4,5,15) -17.3935 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7446 -DE/DX = 0.0 ! ! D38 D(4,5,6,9) -34.4429 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 175.98 -DE/DX = 0.0 ! ! D40 D(15,5,6,1) -93.8647 -DE/DX = 0.0 ! ! D41 D(15,5,6,9) 166.9479 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:24:25 2013.