Entering Link 1 = C:\G09W\l1.exe PID= 4924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** ------------------------------------------------------------ # opt=(calcfc,qst2,noeigen) b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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 Reactant TS 6-31G g ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.14253 2.78109 -0.34254 C 1.14152 1.57165 0.21917 C 0.6062 0.31836 -0.41746 C -0.5126 -0.0388 0.59124 C -0.3548 1.09397 1.56824 C -1.28709 2.00547 1.84799 H 1.53856 3.65255 0.17221 H 1.54469 1.4562 1.22728 H 0.61511 1.15945 2.06538 H -2.26796 1.98256 1.37659 H -1.11055 2.80686 2.56062 H 0.7499 2.94596 -1.34429 H 1.35715 -0.48227 -0.48431 H 0.22811 0.4811 -1.43534 H -1.50859 -0.07332 0.13045 H -0.34201 -1.0247 1.04764 ------------------------ Chair Product TS(QST2) e ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.57722 -0.14565 0.73874 C 0.73502 0.98712 1.71574 C -0.19727 1.89862 1.99549 C 2.23235 2.67424 -0.19504 C 2.23134 1.4648 0.36666 C 1.69602 0.21151 -0.26996 H 0.74781 -1.13155 1.19514 H 1.70493 1.0526 2.21288 H 2.63451 1.34935 1.37478 H 1.31793 0.37425 -1.28784 H 2.44697 -0.58912 -0.33681 H -0.41877 -0.18017 0.27795 H -0.02073 2.70001 2.70812 H -1.17814 1.87571 1.52409 H 1.83972 2.83911 -1.19679 H 2.62838 3.5457 0.3197 Iteration 1 RMS(Cart)= 0.09400648 RMS(Int)= 0.90973076 Iteration 2 RMS(Cart)= 0.05291324 RMS(Int)= 0.90410730 Iteration 3 RMS(Cart)= 0.04842680 RMS(Int)= 0.90232889 Iteration 4 RMS(Cart)= 0.04404598 RMS(Int)= 0.90318145 Iteration 5 RMS(Cart)= 0.03914186 RMS(Int)= 0.90599539 Iteration 6 RMS(Cart)= 0.03512511 RMS(Int)= 0.91016544 Iteration 7 RMS(Cart)= 0.03333111 RMS(Int)= 0.91349735 Iteration 8 RMS(Cart)= 0.01751013 RMS(Int)= 0.91574361 Iteration 9 RMS(Cart)= 0.00218238 RMS(Int)= 0.91663948 Iteration 10 RMS(Cart)= 0.00093635 RMS(Int)= 0.91698417 Iteration 11 RMS(Cart)= 0.00046519 RMS(Int)= 0.91712220 Iteration 12 RMS(Cart)= 0.00026074 RMS(Int)= 0.91718124 Iteration 13 RMS(Cart)= 0.00015731 RMS(Int)= 0.91720862 Iteration 14 RMS(Cart)= 0.00009809 RMS(Int)= 0.91722244 Iteration 15 RMS(Cart)= 0.00006196 RMS(Int)= 0.91722995 Iteration 16 RMS(Cart)= 0.00003933 RMS(Int)= 0.91723429 Iteration 17 RMS(Cart)= 0.00002501 RMS(Int)= 0.91723688 Iteration 18 RMS(Cart)= 0.00001592 RMS(Int)= 0.91723848 Iteration 19 RMS(Cart)= 0.00001013 RMS(Int)= 0.91723948 Iteration 20 RMS(Cart)= 0.00000645 RMS(Int)= 0.91724010 Iteration 21 RMS(Cart)= 0.00000411 RMS(Int)= 0.91724050 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724075 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724091 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724101 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724108 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724112 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724115 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724116 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724117 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724119 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724119 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724119 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9616 2 6.3533 4.6758 -1.7139 -1.6774 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6030 1.7139 1.6774 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9616 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0653 1.4000 0.3400 0.3347 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0708 19 2.1232 2.0948 -0.0751 -0.0284 0.3785 20 1.7110 1.7312 0.1168 0.0202 0.1728 21 1.9540 1.8678 0.0084 -0.0862 22 2.0329 2.0221 -0.0857 -0.0108 0.1259 23 2.1867 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9942 25 2.0198 2.0469 0.0284 0.0271 0.9551 26 1.7453 1.4145 -0.3400 -0.3309 0.9731 27 1.9707 2.0940 0.0782 0.1234 1.5779 28 1.9730 2.0676 0.0751 0.0947 1.2600 29 1.9446 1.8976 -0.1168 -0.0470 0.4021 30 1.9707 2.0446 -0.0084 0.0739 31 1.8616 1.8988 0.0857 0.0373 0.4349 32 1.7453 1.4145 -0.3400 -0.3309 0.9731 33 1.9707 2.0446 -0.0084 0.0739 34 1.9446 1.8976 -0.1168 -0.0470 0.4021 35 1.9730 2.0676 0.0751 0.0947 1.2600 36 1.9707 2.0940 0.0782 0.1234 1.5779 37 1.8616 1.8988 0.0857 0.0373 0.4349 38 2.1867 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9551 40 2.0766 2.0484 -0.0284 -0.0282 0.9942 41 1.0653 1.4000 0.3400 0.3347 0.9843 42 1.9540 1.8678 0.0084 -0.0862 43 1.7110 1.7312 0.1168 0.0202 0.1728 44 2.1232 2.0948 -0.0751 -0.0284 0.3785 45 2.1270 2.1215 -0.0782 -0.0055 0.0708 46 2.0329 2.0221 -0.0857 -0.0108 0.1259 47 1.7199 1.8924 0.1744 0.1725 0.9892 48 -1.4074 -1.2447 0.1742 0.1627 0.9341 49 3.1340 -2.7357 -2.6402 -5.8696 2.2232 50 0.0067 0.4104 0.5012 0.4037 0.8055 51 -0.0125 0.0758 -0.0093 0.0883 52 -3.1397 -3.0613 3.1321 0.0785 0.0251 53 0.0000 0.0000 0.0000 0.0000 54 -2.0082 -2.0694 -0.0466 -0.0612 1.3132 55 2.1310 2.1060 -0.0219 -0.0250 1.1424 56 -2.1310 -2.1060 0.0219 0.0250 1.1424 57 2.1440 2.1078 -0.0247 -0.0362 1.4642 58 0.0000 0.0000 0.0000 0.0000 59 2.0082 2.0694 0.0466 0.0612 1.3132 60 0.0000 0.0000 0.0000 0.0000 61 -2.1440 -2.1078 0.0247 0.0362 1.4642 62 -2.0687 -1.8995 0.1744 0.1692 0.9701 63 2.1464 2.5246 -2.6402 0.3782 -0.1433 64 0.0311 0.1269 -0.0093 0.0958 65 1.0590 1.2376 0.1742 0.1786 1.0252 66 -1.0091 -0.6215 0.5012 0.3876 0.7734 67 -3.1244 -3.0192 3.1321 0.1052 0.0336 68 0.0000 0.0000 0.0000 0.0000 69 2.1014 2.0504 -0.0466 -0.0510 1.0933 70 -2.0872 -2.0723 -0.0219 0.0150 -0.6847 71 2.0872 2.0723 0.0219 -0.0150 -0.6847 72 -2.0946 -2.1605 -0.0247 -0.0660 2.6654 73 0.0000 0.0000 0.0000 0.0000 74 -2.1014 -2.0504 0.0466 0.0510 1.0933 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1605 0.0247 0.0660 2.6654 77 2.0687 1.8995 -0.1744 -0.1692 0.9701 78 -1.0590 -1.2376 -0.1742 -0.1786 1.0252 79 -0.0311 -0.1269 0.0093 -0.0958 80 3.1244 3.0192 -3.1321 -0.1052 0.0336 81 -2.1464 -2.5246 2.6402 -0.3782 -0.1433 82 1.0091 0.6215 -0.5012 -0.3876 0.7734 83 -1.7199 -1.8924 -0.1744 -0.1725 0.9892 84 0.0125 -0.0758 0.0093 -0.0883 85 -3.1340 2.7357 2.6402 5.8696 2.2232 86 1.4074 1.2447 -0.1742 -0.1627 0.9341 87 3.1397 3.0613 -3.1321 -0.0785 0.0251 88 -0.0067 -0.4104 -0.5012 -0.4037 0.8055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4743 3.362 1.5481 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4219 1.5042 1.3335 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.4358 1.5481 3.362 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4219 1.5042 1.3335 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4156 1.3335 1.5042 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 80.2125 61.0379 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 121.5528 121.8701 112.9112 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 120.0225 121.6516 113.0432 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 99.188 98.0317 111.4155 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 107.018 111.956 112.9151 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 115.8595 116.4778 106.6601 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 125.3545 125.2867 125.2867 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.3637 118.9815 115.7271 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.2813 115.7271 118.9815 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 81.043 100.0 61.0379 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 119.9794 112.9112 121.8701 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 118.4666 113.0432 121.6516 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 108.7248 111.4155 98.0317 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 117.148 112.9151 111.956 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 108.7949 106.6601 116.4778 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 81.043 100.0 61.0378 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 117.148 112.9151 111.956 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 108.7248 111.4155 98.0317 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 118.4666 113.0432 121.6516 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 119.9794 112.9112 121.8701 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 108.7949 106.6601 116.4778 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 125.3545 125.2867 125.2867 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.2813 115.7271 118.9815 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.3637 118.9815 115.7271 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 80.2125 61.0379 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 107.018 111.956 112.9151 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 99.188 98.0317 111.4155 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 120.0225 121.6516 113.0432 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 121.5528 121.8701 112.9112 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 115.8595 116.4778 106.6601 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 108.4275 98.5416 118.5281 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -71.3144 -80.6381 -60.6754 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -156.7417 179.564 -122.9796 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 23.5165 0.3843 57.8168 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) 4.3442 -0.714 -1.7805 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) -175.3976 -179.8938 179.016 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -118.5666 -115.0587 -120.4014 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.6646 122.0966 119.5895 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.6646 -122.0966 -119.5895 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 120.7688 122.8446 120.009 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 118.5666 115.0587 120.4014 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -120.7688 -122.8446 -120.009 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -108.834 -118.5281 -98.5416 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 144.6514 122.9796 -179.564 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 7.2695 1.7805 0.714 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 70.908 60.6754 80.6381 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -35.6066 -57.8168 -0.3843 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -172.9884 -179.016 179.8938 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 117.4807 120.4014 115.0587 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -118.7313 -119.5895 -122.0966 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 118.7313 119.5895 122.0966 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -123.788 -120.009 -122.8446 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -117.4807 -120.4014 -115.0587 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 123.788 120.009 122.8446 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 108.834 118.5281 98.5416 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -70.908 -60.6754 -80.6381 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -7.2695 -1.7805 -0.714 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 172.9884 179.016 -179.8938 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -144.6514 -122.9796 179.564 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 35.6066 57.8168 0.3843 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -108.4275 -98.5416 -118.5281 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) -4.3442 0.714 1.7805 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 156.7417 -179.564 122.9796 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 71.3144 80.6381 60.6754 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 175.3976 179.8938 -179.016 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -23.5165 -0.3843 -57.8168 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763100 2.802579 -0.074588 2 6 0 1.113010 1.460262 0.207560 3 6 0 0.962393 0.365346 -0.686944 4 6 0 -0.797896 -0.196599 0.900118 5 6 0 -0.327319 1.000460 1.506149 6 6 0 -1.025036 2.231746 1.537580 7 1 0 1.221284 3.638018 0.461489 8 1 0 1.529042 1.246854 1.194245 9 1 0 0.654503 0.967672 1.982722 10 1 0 -1.976739 2.334796 1.009557 11 1 0 -0.819165 2.986637 2.301141 12 1 0 0.273848 3.053260 -1.019553 13 1 0 1.700535 -0.441119 -0.692451 14 1 0 0.658452 0.571672 -1.716612 15 1 0 -1.822825 -0.220436 0.520486 16 1 0 -0.567026 -1.165001 1.351963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415578 0.000000 3 C 2.520874 1.421853 0.000000 4 C 3.518783 2.622286 2.435809 0.000000 5 C 2.633511 1.993063 2.622286 1.421853 0.000000 6 C 2.474342 2.633511 3.518783 2.520874 1.415578 7 H 1.093283 2.195182 3.477975 4.355889 3.232059 8 H 2.148694 1.091866 2.153374 2.754035 1.898439 9 H 2.758841 1.898439 2.754035 2.153374 1.091866 10 H 2.983440 3.309767 3.923691 2.794567 2.178908 11 H 2.860337 3.232059 4.355889 3.477975 2.195182 12 H 1.093237 2.178908 2.794567 3.923691 3.309767 13 H 3.432509 2.184137 1.093283 2.972915 3.320269 14 H 2.772028 2.167638 1.093237 3.091677 3.397321 15 H 4.022405 3.397321 3.091677 1.093237 2.167638 16 H 4.421083 3.320269 2.972915 1.093283 2.184137 6 7 8 9 10 6 C 0.000000 7 H 2.860337 0.000000 8 H 2.758841 2.519784 0.000000 9 H 2.148694 3.125083 1.210148 0.000000 10 H 1.093237 3.496587 3.675354 3.120820 0.000000 11 H 1.093283 2.823482 3.125083 2.519784 1.852852 12 H 2.983440 1.852852 3.120820 3.675354 3.114260 13 H 4.421083 4.266218 2.537377 3.199284 4.911709 14 H 4.022405 3.803075 3.112376 3.720471 4.181487 15 H 2.772028 4.915053 3.720471 3.112376 2.606164 16 H 3.432509 5.201922 3.199284 2.537377 3.788551 11 12 13 14 15 11 H 0.000000 12 H 3.496587 0.000000 13 H 5.201922 3.788551 0.000000 14 H 4.915053 2.606164 1.777805 0.000000 15 H 3.803075 4.181487 3.732825 3.433478 0.000000 16 H 4.266218 4.911709 3.137748 3.732825 1.777805 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718968 1.047130 1.237171 2 6 0 -0.373744 0.179989 0.996531 3 6 0 -0.373744 -1.224525 1.217905 4 6 0 -0.373744 -1.224525 -1.217905 5 6 0 -0.373744 0.179989 -0.996531 6 6 0 0.718968 1.047130 -1.237171 7 1 0 0.573059 2.116478 1.411741 8 1 0 -1.290781 0.624935 0.605074 9 1 0 -1.290781 0.624935 -0.605074 10 1 0 1.681241 0.638690 -1.557130 11 1 0 0.573059 2.116478 -1.411741 12 1 0 1.681241 0.638690 1.557130 13 1 0 -1.281685 -1.722252 1.568874 14 1 0 0.489287 -1.673422 1.716739 15 1 0 0.489287 -1.673422 -1.716739 16 1 0 -1.281685 -1.722252 -1.568874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2842323 3.7917360 2.3171829 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5409719131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.392741923 A.U. after 15 cycles Convg = 0.4426D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 7.41D-11 3.70D-07 XBig12= 2.14D-01 3.16D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-11 3.70D-07 XBig12= 6.37D-02 1.14D-01. 24 vectors produced by pass 2 Test12= 7.41D-11 3.70D-07 XBig12= 1.53D-03 8.41D-03. 24 vectors produced by pass 3 Test12= 7.41D-11 3.70D-07 XBig12= 2.18D-05 9.39D-04. 19 vectors produced by pass 4 Test12= 7.41D-11 3.70D-07 XBig12= 5.16D-08 3.37D-05. 5 vectors produced by pass 5 Test12= 7.41D-11 3.70D-07 XBig12= 1.04D-10 1.68D-06. Inverted reduced A of dimension 120 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (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 -- -10.19133 -10.19130 -10.18604 -10.18603 -10.18342 Alpha occ. eigenvalues -- -10.18342 -0.82212 -0.74137 -0.67667 -0.64181 Alpha occ. eigenvalues -- -0.61127 -0.51459 -0.48453 -0.43758 -0.43394 Alpha occ. eigenvalues -- -0.40319 -0.39094 -0.37873 -0.36137 -0.35150 Alpha occ. eigenvalues -- -0.30435 -0.20234 -0.17824 Alpha virt. eigenvalues -- -0.03811 -0.03270 0.07070 0.11836 0.12673 Alpha virt. eigenvalues -- 0.14037 0.16686 0.16873 0.17395 0.18020 Alpha virt. eigenvalues -- 0.18039 0.21048 0.27988 0.28691 0.33394 Alpha virt. eigenvalues -- 0.36265 0.40258 0.46516 0.47347 0.53235 Alpha virt. eigenvalues -- 0.54558 0.56436 0.59092 0.60182 0.62174 Alpha virt. eigenvalues -- 0.62746 0.64095 0.64586 0.72318 0.75946 Alpha virt. eigenvalues -- 0.78450 0.80244 0.81936 0.84840 0.85703 Alpha virt. eigenvalues -- 0.86367 0.87479 0.88710 0.92243 0.92650 Alpha virt. eigenvalues -- 0.93383 0.96773 0.98388 0.99945 1.13172 Alpha virt. eigenvalues -- 1.13727 1.22736 1.25782 1.28995 1.36735 Alpha virt. eigenvalues -- 1.37458 1.45554 1.57736 1.60574 1.72573 Alpha virt. eigenvalues -- 1.72596 1.78159 1.84311 1.85435 1.90569 Alpha virt. eigenvalues -- 1.93644 1.97063 1.97776 2.00092 2.03911 Alpha virt. eigenvalues -- 2.09337 2.14900 2.16992 2.26768 2.28496 Alpha virt. eigenvalues -- 2.29547 2.37037 2.37171 2.41532 2.50125 Alpha virt. eigenvalues -- 2.54662 2.56277 2.75778 2.76412 2.81615 Alpha virt. eigenvalues -- 2.87575 4.14846 4.22065 4.25328 4.33447 Alpha virt. eigenvalues -- 4.42941 4.68443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141369 0.603322 -0.038139 -0.005063 -0.051046 -0.003549 2 C 0.603322 4.997567 0.567169 -0.048055 -0.210830 -0.051046 3 C -0.038139 0.567169 5.133219 0.042871 -0.048055 -0.005063 4 C -0.005063 -0.048055 0.042871 5.133219 0.567169 -0.038139 5 C -0.051046 -0.210830 -0.048055 0.567169 4.997567 0.603322 6 C -0.003549 -0.051046 -0.005063 -0.038139 0.603322 5.141369 7 H 0.365214 -0.027050 0.004080 -0.000058 -0.000216 0.001438 8 H -0.057991 0.414110 -0.058538 0.004092 -0.070846 0.002154 9 H 0.002154 -0.070846 0.004092 -0.058538 0.414110 -0.057991 10 H -0.000106 -0.000119 0.000492 -0.008679 -0.033669 0.369469 11 H 0.001438 -0.000216 -0.000058 0.004080 -0.027050 0.365214 12 H 0.369469 -0.033669 -0.008679 0.000492 -0.000119 -0.000106 13 H 0.003950 -0.026335 0.365212 -0.000516 -0.000013 -0.000011 14 H -0.009117 -0.035650 0.368696 0.000832 0.000567 0.000482 15 H 0.000482 0.000567 0.000832 0.368696 -0.035650 -0.009117 16 H -0.000011 -0.000013 -0.000516 0.365212 -0.026335 0.003950 7 8 9 10 11 12 1 C 0.365214 -0.057991 0.002154 -0.000106 0.001438 0.369469 2 C -0.027050 0.414110 -0.070846 -0.000119 -0.000216 -0.033669 3 C 0.004080 -0.058538 0.004092 0.000492 -0.000058 -0.008679 4 C -0.000058 0.004092 -0.058538 -0.008679 0.004080 0.000492 5 C -0.000216 -0.070846 0.414110 -0.033669 -0.027050 -0.000119 6 C 0.001438 0.002154 -0.057991 0.369469 0.365214 -0.000106 7 H 0.553688 -0.005722 0.000897 0.000294 -0.001015 -0.040483 8 H -0.005722 0.678574 -0.058912 -0.000435 0.000897 0.005573 9 H 0.000897 -0.058912 0.678574 0.005573 -0.005722 -0.000435 10 H 0.000294 -0.000435 0.005573 0.557412 -0.040483 -0.000973 11 H -0.001015 0.000897 -0.005722 -0.040483 0.553688 0.000294 12 H -0.040483 0.005573 -0.000435 -0.000973 0.000294 0.557412 13 H -0.000196 -0.006212 0.000674 0.000003 -0.000001 -0.000022 14 H 0.000015 0.005770 -0.000439 -0.000072 0.000005 0.005402 15 H 0.000005 -0.000439 0.005770 0.005402 0.000015 -0.000072 16 H -0.000001 0.000674 -0.006212 -0.000022 -0.000196 0.000003 13 14 15 16 1 C 0.003950 -0.009117 0.000482 -0.000011 2 C -0.026335 -0.035650 0.000567 -0.000013 3 C 0.365212 0.368696 0.000832 -0.000516 4 C -0.000516 0.000832 0.368696 0.365212 5 C -0.000013 0.000567 -0.035650 -0.026335 6 C -0.000011 0.000482 -0.009117 0.003950 7 H -0.000196 0.000015 0.000005 -0.000001 8 H -0.006212 0.005770 -0.000439 0.000674 9 H 0.000674 -0.000439 0.005770 -0.006212 10 H 0.000003 -0.000072 0.005402 -0.000022 11 H -0.000001 0.000005 0.000015 -0.000196 12 H -0.000022 0.005402 -0.000072 0.000003 13 H 0.565114 -0.048092 0.000211 -0.000712 14 H -0.048092 0.572392 -0.000678 0.000211 15 H 0.000211 -0.000678 0.572392 -0.048092 16 H -0.000712 0.000211 -0.048092 0.565114 Mulliken atomic charges: 1 1 C -0.322376 2 C -0.078904 3 C -0.327615 4 C -0.327615 5 C -0.078904 6 C -0.322376 7 H 0.149109 8 H 0.147250 9 H 0.147250 10 H 0.145913 11 H 0.149109 12 H 0.145913 13 H 0.146947 14 H 0.139676 15 H 0.139676 16 H 0.146947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027353 2 C 0.068346 3 C -0.040993 4 C -0.040993 5 C 0.068346 6 C -0.027353 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.803533 2 C -0.559436 3 C -0.928678 4 C -0.928678 5 C -0.559436 6 C -0.803533 7 H 0.533204 8 H 0.309012 9 H 0.309012 10 H 0.425199 11 H 0.533204 12 H 0.425199 13 H 0.558322 14 H 0.465911 15 H 0.465911 16 H 0.558322 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.154869 2 C -0.250425 3 C 0.095555 4 C 0.095555 5 C -0.250425 6 C 0.154869 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 602.9565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2651 Y= 0.5654 Z= 0.0000 Tot= 0.6245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0338 YY= -36.9460 ZZ= -41.2697 XY= -0.1074 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0493 YY= 1.1372 ZZ= -3.1865 XY= -0.1074 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7255 YYY= 6.3600 ZZZ= 0.0000 XYY= -0.8114 XXY= -1.1896 XXZ= 0.0000 XZZ= 3.3191 YZZ= -4.1294 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.0286 YYYY= -293.7509 ZZZZ= -412.1709 XXXY= -48.2352 XXXZ= 0.0000 YYYX= -47.0719 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.9443 XXZZ= -83.0054 YYZZ= -102.7074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.5858 N-N= 2.265409719131D+02 E-N=-9.948949918068D+02 KE= 2.321784797977D+02 Symmetry A' KE= 1.156909104736D+02 Symmetry A" KE= 1.164875693241D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.553 63.174 209.067 0.000 0.000 162.225 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019769347 -0.032807238 -0.006103050 2 6 0.078009215 0.043817183 -0.096631269 3 6 0.014456058 0.024646889 0.001893724 4 6 -0.007078365 0.017772371 0.021308978 5 6 -0.109082044 -0.015908698 0.072048638 6 6 0.004312073 -0.037741725 0.007833098 7 1 -0.007788593 -0.005956968 0.004616404 8 1 0.041471743 0.015099736 -0.043567992 9 1 -0.047909522 -0.013433798 0.037017404 10 1 0.004432083 -0.001555263 0.001082955 11 1 0.006680315 -0.001338001 -0.008428641 12 1 0.001341169 -0.002541987 0.003869697 13 1 -0.008822505 -0.003792213 0.014429314 14 1 -0.009767143 0.002610205 0.005486020 15 1 0.004730651 0.007238393 -0.007585069 16 1 0.015245517 0.003891116 -0.007270212 ------------------------------------------------------------------- Cartesian Forces: Max 0.109082044 RMS 0.031679980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095273676 RMS 0.029388841 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.08269 -0.06235 -0.05834 -0.03416 0.00565 Eigenvalues --- 0.00944 0.01400 0.01724 0.01931 0.01942 Eigenvalues --- 0.01992 0.02070 0.02233 0.02259 0.02570 Eigenvalues --- 0.04692 0.04964 0.05094 0.05295 0.05345 Eigenvalues --- 0.05918 0.06192 0.06312 0.10797 0.10847 Eigenvalues --- 0.10918 0.11749 0.30005 0.31187 0.31234 Eigenvalues --- 0.34084 0.34408 0.34483 0.34735 0.34870 Eigenvalues --- 0.35132 0.35210 0.35336 0.35362 0.38638 Eigenvalues --- 0.41741 0.658191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A24 A8 A23 A9 A25 1 -0.27838 0.27838 0.26858 -0.26858 -0.26583 A1 A16 A10 D22 D7 1 0.26583 0.23408 -0.23408 0.21517 0.17952 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05482 -0.05482 0.00816 -0.06235 2 R2 -0.58247 0.58247 0.00000 -0.08269 3 R3 0.00413 -0.00413 0.00000 -0.05834 4 R4 0.00304 -0.00304 -0.01276 -0.03416 5 R5 -0.05482 0.05482 0.00000 0.00565 6 R6 0.00000 0.00000 0.00000 0.00944 7 R7 0.58247 -0.58247 0.00002 0.01400 8 R8 -0.00413 0.00413 0.00000 0.01724 9 R9 -0.00304 0.00304 -0.00612 0.01931 10 R10 -0.05482 0.05482 0.00000 0.01942 11 R11 -0.00304 0.00304 -0.00223 0.01992 12 R12 -0.00413 0.00413 0.00000 0.02070 13 R13 0.05482 -0.05482 0.00000 0.02233 14 R14 0.00000 0.00000 0.01266 0.02259 15 R15 0.00304 -0.00304 0.00000 0.02570 16 R16 0.00413 -0.00413 0.00709 0.04692 17 A1 0.11363 -0.11363 0.00732 0.04964 18 A2 -0.01403 0.01403 0.00000 0.05094 19 A3 -0.01328 0.01328 0.00437 0.05295 20 A4 0.03512 -0.03512 0.00000 0.05345 21 A5 -0.00558 0.00558 -0.00256 0.05918 22 A6 -0.01876 0.01876 0.00000 0.06192 23 A7 0.00037 -0.00037 -0.00447 0.06312 24 A8 -0.00979 0.00979 -0.01404 0.10797 25 A9 0.00942 -0.00942 0.00373 0.10847 26 A10 -0.11333 0.11333 0.00000 0.10918 27 A11 0.03654 -0.03654 0.00000 0.11749 28 A12 0.03443 -0.03443 -0.00031 0.30005 29 A13 -0.03828 0.03828 0.00000 0.31187 30 A14 0.00293 -0.00293 0.02233 0.31234 31 A15 0.03175 -0.03175 0.00000 0.34084 32 A16 -0.11333 0.11333 0.00000 0.34408 33 A17 0.00293 -0.00293 0.00100 0.34483 34 A18 -0.03828 0.03828 0.00000 0.34735 35 A19 0.03443 -0.03443 0.00118 0.34870 36 A20 0.03654 -0.03654 0.00000 0.35132 37 A21 0.03175 -0.03175 -0.00271 0.35210 38 A22 0.00037 -0.00037 -0.00239 0.35336 39 A23 0.00942 -0.00942 0.00000 0.35362 40 A24 -0.00979 0.00979 0.00000 0.38638 41 A25 0.11363 -0.11363 -0.01433 0.41741 42 A26 -0.00558 0.00558 0.13243 0.65819 43 A27 0.03512 -0.03512 0.000001000.00000 44 A28 -0.01328 0.01328 0.000001000.00000 45 A29 -0.01403 0.01403 0.000001000.00000 46 A30 -0.01876 0.01876 0.000001000.00000 47 D1 0.05546 -0.05546 0.000001000.00000 48 D2 0.05515 -0.05515 0.000001000.00000 49 D3 0.16696 -0.16696 0.000001000.00000 50 D4 0.16665 -0.16665 0.000001000.00000 51 D5 -0.00131 0.00131 0.000001000.00000 52 D6 -0.00163 0.00163 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01520 0.01520 0.000001000.00000 55 D9 -0.00822 0.00822 0.000001000.00000 56 D10 0.00822 -0.00822 0.000001000.00000 57 D11 -0.00698 0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01520 -0.01520 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00698 -0.00698 0.000001000.00000 62 D16 0.05566 -0.05566 0.000001000.00000 63 D17 0.16250 -0.16250 0.000001000.00000 64 D18 0.00243 -0.00243 0.000001000.00000 65 D19 0.05593 -0.05593 0.000001000.00000 66 D20 0.16277 -0.16277 0.000001000.00000 67 D21 0.00270 -0.00270 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01714 0.01714 0.000001000.00000 70 D24 -0.00433 0.00433 0.000001000.00000 71 D25 0.00433 -0.00433 0.000001000.00000 72 D26 -0.01280 0.01280 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01714 -0.01714 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01280 -0.01280 0.000001000.00000 77 D31 -0.05566 0.05566 0.000001000.00000 78 D32 -0.05593 0.05593 0.000001000.00000 79 D33 -0.00243 0.00243 0.000001000.00000 80 D34 -0.00270 0.00270 0.000001000.00000 81 D35 -0.16250 0.16250 0.000001000.00000 82 D36 -0.16277 0.16277 0.000001000.00000 83 D37 -0.05546 0.05546 0.000001000.00000 84 D38 0.00131 -0.00131 0.000001000.00000 85 D39 -0.16696 0.16696 0.000001000.00000 86 D40 -0.05515 0.05515 0.000001000.00000 87 D41 0.00163 -0.00163 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=1.050081945D-03 Lambda=-8.26866976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.09026233 RMS(Int)= 0.00398597 Iteration 2 RMS(Cart)= 0.00414874 RMS(Int)= 0.00145610 Iteration 3 RMS(Cart)= 0.00001577 RMS(Int)= 0.00145605 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145605 ClnCor: largest displacement from symmetrization is 8.32D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.05914 0.00000 0.01909 0.01946 2.69451 R2 4.67583 0.09527 0.00000 -0.00660 -0.00546 4.67037 R3 2.06601 -0.00555 0.00000 -0.00280 -0.00280 2.06321 R4 2.06592 -0.00453 0.00000 -0.00459 -0.00459 2.06133 R5 2.68691 -0.04423 0.00000 -0.03896 -0.03698 2.64993 R6 2.06333 -0.02652 0.00000 0.01252 0.01252 2.07585 R7 4.60301 0.08277 0.00000 0.04570 0.04451 4.64752 R8 2.06601 -0.00324 0.00000 -0.00098 -0.00098 2.06503 R9 2.06592 -0.00195 0.00000 -0.00303 -0.00303 2.06289 R10 2.68691 -0.04423 0.00000 0.01337 0.01179 2.69870 R11 2.06592 -0.00195 0.00000 -0.00047 -0.00047 2.06545 R12 2.06601 -0.00324 0.00000 -0.00354 -0.00354 2.06246 R13 2.67505 -0.05914 0.00000 -0.04581 -0.04649 2.62857 R14 2.06333 -0.02652 0.00000 -0.01342 -0.01342 2.04991 R15 2.06592 -0.00453 0.00000 0.00065 0.00065 2.06657 R16 2.06601 -0.00555 0.00000 -0.00180 -0.00180 2.06420 A1 1.39997 0.03581 0.00000 0.12518 0.12705 1.52702 A2 2.12150 -0.00275 0.00000 0.00639 0.00552 2.12701 A3 2.09479 -0.00527 0.00000 -0.03340 -0.03212 2.06267 A4 1.73116 0.01245 0.00000 -0.01167 -0.01543 1.71573 A5 1.86782 -0.04326 0.00000 -0.07776 -0.07545 1.79236 A6 2.02213 0.00589 0.00000 0.01476 0.01336 2.03549 A7 2.18785 0.05150 0.00000 -0.05044 -0.05136 2.13649 A8 2.04838 -0.02655 0.00000 0.10397 0.10324 2.15163 A9 2.04695 -0.02503 0.00000 -0.05377 -0.05384 1.99310 A10 1.41447 0.03911 0.00000 -0.03241 -0.02791 1.38656 A11 2.09404 -0.00774 0.00000 -0.02824 -0.02913 2.06491 A12 2.06763 -0.01091 0.00000 0.05713 0.05508 2.12271 A13 1.89761 0.00959 0.00000 0.02963 0.02950 1.92711 A14 2.04462 -0.04635 0.00000 -0.05869 -0.05996 1.98466 A15 1.89883 0.01489 0.00000 0.01135 0.01189 1.91071 A16 1.41447 0.03911 0.00000 0.05574 0.05452 1.46899 A17 2.04462 -0.04635 0.00000 0.00441 0.00507 2.04969 A18 1.89761 0.00959 0.00000 -0.05148 -0.05102 1.84658 A19 2.06763 -0.01091 0.00000 -0.06039 -0.06051 2.00712 A20 2.09404 -0.00774 0.00000 0.03381 0.03568 2.12972 A21 1.89883 0.01489 0.00000 0.02075 0.02032 1.91915 A22 2.18785 0.05150 0.00000 0.01468 0.01497 2.20282 A23 2.04695 -0.02503 0.00000 0.07223 0.07208 2.11903 A24 2.04838 -0.02655 0.00000 -0.08694 -0.08710 1.96128 A25 1.39997 0.03581 0.00000 -0.08207 -0.08151 1.31846 A26 1.86782 -0.04326 0.00000 0.03969 0.04072 1.90854 A27 1.73116 0.01245 0.00000 0.01827 0.01694 1.74810 A28 2.09479 -0.00527 0.00000 0.02614 0.02754 2.12233 A29 2.12150 -0.00275 0.00000 -0.00548 -0.00659 2.11490 A30 2.02213 0.00589 0.00000 -0.01236 -0.01305 2.00908 D1 1.89242 -0.05796 0.00000 -0.08878 -0.08668 1.80574 D2 -1.24467 -0.03989 0.00000 -0.02383 -0.01992 -1.26460 D3 -2.73566 -0.02140 0.00000 -0.02800 -0.02751 -2.76317 D4 0.41044 -0.00333 0.00000 0.03695 0.03925 0.44969 D5 0.07582 -0.02793 0.00000 -0.06919 -0.06894 0.00688 D6 -3.06127 -0.00986 0.00000 -0.00424 -0.00218 -3.06345 D7 0.00000 0.00000 0.00000 0.00774 0.01043 0.01043 D8 -2.06938 -0.00489 0.00000 0.00247 0.00495 -2.06442 D9 2.10599 -0.00104 0.00000 -0.00679 -0.00475 2.10124 D10 -2.10599 0.00104 0.00000 -0.01073 -0.01025 -2.11625 D11 2.10781 -0.00386 0.00000 -0.01600 -0.01573 2.09209 D12 0.00000 0.00000 0.00000 -0.02526 -0.02543 -0.02543 D13 2.06938 0.00489 0.00000 0.00698 0.00648 2.07585 D14 0.00000 0.00000 0.00000 0.00171 0.00100 0.00100 D15 -2.10781 0.00386 0.00000 -0.00755 -0.00870 -2.11652 D16 -1.89951 0.05665 0.00000 0.11524 0.11637 -1.78314 D17 2.52464 0.02393 0.00000 0.09921 0.09714 2.62178 D18 0.12688 0.02338 0.00000 0.03635 0.03512 0.16200 D19 1.23758 0.03859 0.00000 0.05071 0.05557 1.29315 D20 -0.62145 0.00587 0.00000 0.03467 0.03634 -0.58512 D21 -3.01922 0.00532 0.00000 -0.02818 -0.02568 -3.04490 D22 0.00000 0.00000 0.00000 0.10724 0.10786 0.10786 D23 2.05043 0.00297 0.00000 0.06720 0.06787 2.11830 D24 -2.07225 -0.00362 0.00000 0.05513 0.05654 -2.01572 D25 2.07225 0.00362 0.00000 0.06788 0.06801 2.14027 D26 -2.16051 0.00659 0.00000 0.02784 0.02803 -2.13248 D27 0.00000 0.00000 0.00000 0.01576 0.01669 0.01669 D28 -2.05043 -0.00297 0.00000 0.06414 0.06311 -1.98731 D29 0.00000 0.00000 0.00000 0.02410 0.02312 0.02312 D30 2.16051 -0.00659 0.00000 0.01203 0.01179 2.17230 D31 1.89951 -0.05665 0.00000 0.02618 0.02374 1.92325 D32 -1.23758 -0.03859 0.00000 0.03334 0.03129 -1.20629 D33 -0.12688 -0.02338 0.00000 -0.00276 -0.00254 -0.12942 D34 3.01922 -0.00532 0.00000 0.00440 0.00501 3.02423 D35 -2.52464 -0.02393 0.00000 -0.00209 -0.00255 -2.52720 D36 0.62145 -0.00587 0.00000 0.00507 0.00500 0.62645 D37 -1.89242 0.05796 0.00000 -0.00889 -0.00973 -1.90215 D38 -0.07582 0.02793 0.00000 -0.00923 -0.00992 -0.08575 D39 2.73566 0.02140 0.00000 0.01827 0.01765 2.75331 D40 1.24467 0.03989 0.00000 -0.01568 -0.01635 1.22832 D41 3.06127 0.00986 0.00000 -0.01603 -0.01654 3.04472 D42 -0.41044 0.00333 0.00000 0.01148 0.01104 -0.39940 Item Value Threshold Converged? Maximum Force 0.095274 0.000450 NO RMS Force 0.029389 0.000300 NO Maximum Displacement 0.381842 0.001800 NO RMS Displacement 0.089998 0.001200 NO Predicted change in Energy=-3.041000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759540 2.728796 -0.017329 2 6 0 1.203805 1.392140 0.204259 3 6 0 0.999796 0.367478 -0.731073 4 6 0 -0.767927 -0.151227 0.898208 5 6 0 -0.362593 1.074330 1.509076 6 6 0 -1.095501 2.255988 1.545794 7 1 0 1.198668 3.577282 0.511134 8 1 0 1.673449 1.060406 1.140246 9 1 0 0.599515 1.169734 2.000975 10 1 0 -2.048233 2.355995 1.018322 11 1 0 -0.904834 3.016216 2.306638 12 1 0 0.237348 2.950323 -0.949050 13 1 0 1.727907 -0.446166 -0.775505 14 1 0 0.624426 0.575202 -1.734870 15 1 0 -1.798658 -0.167510 0.534955 16 1 0 -0.506548 -1.122840 1.321081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425875 0.000000 3 C 2.478502 1.402283 0.000000 4 C 3.386132 2.598321 2.459361 0.000000 5 C 2.515224 2.063287 2.715513 1.428091 0.000000 6 C 2.471453 2.798707 3.625033 2.514231 1.390978 7 H 1.091804 2.206591 3.447531 4.233095 3.114191 8 H 2.226821 1.098492 2.106132 2.736230 2.069226 9 H 2.555354 1.908618 2.875401 2.197938 1.084766 10 H 3.015815 3.488189 4.037953 2.817760 2.173680 11 H 2.872904 3.391752 4.457703 3.469167 2.168191 12 H 1.090808 2.166124 2.701838 3.747339 3.149867 13 H 3.404842 2.148020 1.092766 3.019518 3.449842 14 H 2.757928 2.182496 1.091632 3.065852 3.427320 15 H 3.903586 3.399508 3.117753 1.092989 2.133861 16 H 4.269592 3.240019 2.949823 1.091409 2.209892 6 7 8 9 10 6 C 0.000000 7 H 2.842455 0.000000 8 H 3.043185 2.637396 0.000000 9 H 2.064030 2.893941 1.380632 0.000000 10 H 1.093584 3.505873 3.942630 3.063232 0.000000 11 H 1.092330 2.821940 3.439943 2.401248 1.844726 12 H 2.912531 1.857242 3.162171 3.464724 3.073704 13 H 4.545515 4.257190 2.437792 3.404886 5.032808 14 H 4.067671 3.792989 3.098736 3.782939 4.230176 15 H 2.718377 4.796665 3.732250 3.112663 2.581474 16 H 3.437127 5.065068 3.090575 2.634677 3.817165 11 12 13 14 15 11 H 0.000000 12 H 3.450859 0.000000 13 H 5.330950 3.713223 0.000000 14 H 4.962960 2.531510 1.783605 0.000000 15 H 3.751520 4.008551 3.772481 3.402214 0.000000 16 H 4.273376 4.722026 3.137889 3.674410 1.788910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -0.509362 1.597470 0.184372 2 6 0 -0.981679 0.408289 -0.444823 3 6 0 -1.703351 -0.573513 0.249190 4 6 0 0.515562 -1.629662 0.152085 5 6 0 0.923920 -0.382058 -0.410206 6 6 0 1.737123 0.567351 0.199829 7 1 0 -0.267234 2.495239 -0.387833 8 1 0 -0.759681 0.149943 -1.489169 9 1 0 0.599617 -0.074192 -1.398520 10 1 0 2.076047 0.452599 1.233216 11 1 0 2.289853 1.301656 -0.390485 12 1 0 -0.716971 1.735775 1.246272 13 1 0 -2.433381 -1.168718 -0.304817 14 1 0 -2.065887 -0.406329 1.265201 15 1 0 0.992875 -1.886907 1.101097 16 1 0 0.391489 -2.526326 -0.457646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471154 3.6345613 2.3119990 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2852500965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758165. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.419810412 A.U. after 17 cycles Convg = 0.4696D-08 -V/T = 2.0097 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 0.024991347 -0.032521989 0.000654503 2 6 0.059440787 0.038046617 -0.082442740 3 6 0.015183122 0.011369555 0.001815452 4 6 -0.009315996 0.023306704 0.019351909 5 6 -0.087192918 -0.020010036 0.057996046 6 6 -0.003547125 -0.019312330 0.000302027 7 1 -0.006776868 -0.005307754 0.004423798 8 1 0.026412389 0.014185389 -0.030625895 9 1 -0.030479616 -0.012395645 0.026031041 10 1 0.003493259 -0.001980834 0.001143096 11 1 0.006487723 -0.000338037 -0.007932386 12 1 0.001983198 -0.001479621 0.003045950 13 1 -0.009918210 -0.006245632 0.011889122 14 1 -0.009011683 0.004365838 0.006121263 15 1 0.003972824 0.003169063 -0.007156495 16 1 0.014277766 0.005148713 -0.004616691 ------------------------------------------------------------------- Cartesian Forces: Max 0.087192918 RMS 0.025476245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072778858 RMS 0.022215212 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 --- -0.06323 -0.06189 -0.03796 -0.02737 0.00604 Eigenvalues --- 0.00984 0.01400 0.01720 0.01925 0.01941 Eigenvalues --- 0.01981 0.02068 0.02216 0.02307 0.02586 Eigenvalues --- 0.04685 0.04949 0.05092 0.05287 0.05344 Eigenvalues --- 0.05908 0.06190 0.06306 0.10819 0.10834 Eigenvalues --- 0.10962 0.11762 0.30003 0.31199 0.31250 Eigenvalues --- 0.34216 0.34418 0.34483 0.34737 0.34870 Eigenvalues --- 0.35132 0.35210 0.35335 0.35399 0.38599 Eigenvalues --- 0.41704 0.687511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D7 A10 D1 D37 A9 1 0.28347 -0.24659 0.23445 0.21434 -0.21404 A16 D16 A23 D10 D13 1 0.21181 -0.20550 0.19347 0.18572 0.17669 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05947 0.05947 -0.00530 -0.06189 2 R2 -0.57942 -0.57942 -0.00408 -0.06323 3 R3 0.00402 0.00402 -0.01123 -0.03796 4 R4 0.00287 0.00287 0.00529 -0.02737 5 R5 -0.05188 -0.05188 0.00118 0.00604 6 R6 0.00043 0.00043 0.00146 0.00984 7 R7 0.58084 0.58084 -0.00039 0.01400 8 R8 -0.00415 -0.00415 -0.00032 0.01720 9 R9 -0.00313 -0.00313 -0.00590 0.01925 10 R10 -0.05823 -0.05823 0.00033 0.01941 11 R11 -0.00304 -0.00304 0.00270 0.01981 12 R12 -0.00424 -0.00424 0.00024 0.02068 13 R13 0.04865 0.04865 0.01034 0.02216 14 R14 -0.00046 -0.00046 -0.00409 0.02307 15 R15 0.00305 0.00305 0.00001 0.02586 16 R16 0.00405 0.00405 0.00764 0.04685 17 A1 0.12462 0.12462 0.00693 0.04949 18 A2 -0.02205 -0.02205 -0.00055 0.05092 19 A3 -0.01488 -0.01488 0.00416 0.05287 20 A4 0.03150 0.03150 0.00044 0.05344 21 A5 -0.00570 -0.00570 0.00157 0.05908 22 A6 -0.01811 -0.01811 0.00066 0.06190 23 A7 0.00129 0.00129 0.00350 0.06306 24 A8 -0.00743 -0.00743 0.00861 0.10819 25 A9 0.00612 0.00612 0.00509 0.10834 26 A10 -0.10822 -0.10822 0.00350 0.10962 27 A11 0.03354 0.03354 -0.00080 0.11762 28 A12 0.02875 0.02875 -0.00099 0.30003 29 A13 -0.04216 -0.04216 0.01314 0.31199 30 A14 0.00151 0.00151 0.01193 0.31250 31 A15 0.03144 0.03144 -0.00384 0.34216 32 A16 -0.11667 -0.11667 -0.00156 0.34418 33 A17 -0.00161 -0.00161 0.00064 0.34483 34 A18 -0.03447 -0.03447 -0.00048 0.34737 35 A19 0.03599 0.03599 0.00066 0.34870 36 A20 0.03863 0.03863 -0.00001 0.35132 37 A21 0.03247 0.03247 -0.00230 0.35210 38 A22 -0.00084 -0.00084 -0.00184 0.35335 39 A23 0.01270 0.01270 -0.00234 0.35399 40 A24 -0.01187 -0.01187 -0.00074 0.38599 41 A25 0.10295 0.10295 -0.01153 0.41704 42 A26 -0.00172 -0.00172 0.09887 0.68751 43 A27 0.03846 0.03846 0.000001000.00000 44 A28 -0.01093 -0.01093 0.000001000.00000 45 A29 -0.00957 -0.00957 0.000001000.00000 46 A30 -0.02027 -0.02027 0.000001000.00000 47 D1 0.05585 0.05585 0.000001000.00000 48 D2 0.05597 0.05597 0.000001000.00000 49 D3 0.16945 0.16945 0.000001000.00000 50 D4 0.16957 0.16957 0.000001000.00000 51 D5 -0.00377 -0.00377 0.000001000.00000 52 D6 -0.00365 -0.00365 0.000001000.00000 53 D7 0.00298 0.00298 0.000001000.00000 54 D8 -0.01220 -0.01220 0.000001000.00000 55 D9 -0.00833 -0.00833 0.000001000.00000 56 D10 0.00603 0.00603 0.000001000.00000 57 D11 -0.00915 -0.00915 0.000001000.00000 58 D12 -0.00529 -0.00529 0.000001000.00000 59 D13 0.01624 0.01624 0.000001000.00000 60 D14 0.00106 0.00106 0.000001000.00000 61 D15 0.00492 0.00492 0.000001000.00000 62 D16 0.06109 0.06109 0.000001000.00000 63 D17 0.16457 0.16457 0.000001000.00000 64 D18 0.00040 0.00040 0.000001000.00000 65 D19 0.06049 0.06049 0.000001000.00000 66 D20 0.16397 0.16397 0.000001000.00000 67 D21 -0.00020 -0.00020 0.000001000.00000 68 D22 0.00640 0.00640 0.000001000.00000 69 D23 -0.01432 -0.01432 0.000001000.00000 70 D24 -0.00048 -0.00048 0.000001000.00000 71 D25 0.00822 0.00822 0.000001000.00000 72 D26 -0.01250 -0.01250 0.000001000.00000 73 D27 0.00134 0.00134 0.000001000.00000 74 D28 0.01817 0.01817 0.000001000.00000 75 D29 -0.00255 -0.00255 0.000001000.00000 76 D30 0.01129 0.01129 0.000001000.00000 77 D31 -0.05620 -0.05620 0.000001000.00000 78 D32 -0.05446 -0.05446 0.000001000.00000 79 D33 -0.00388 -0.00388 0.000001000.00000 80 D34 -0.00213 -0.00213 0.000001000.00000 81 D35 -0.16688 -0.16688 0.000001000.00000 82 D36 -0.16514 -0.16514 0.000001000.00000 83 D37 -0.05581 -0.05581 0.000001000.00000 84 D38 0.00202 0.00202 0.000001000.00000 85 D39 -0.16459 -0.16459 0.000001000.00000 86 D40 -0.05728 -0.05728 0.000001000.00000 87 D41 0.00055 0.00055 0.000001000.00000 88 D42 -0.16606 -0.16606 0.000001000.00000 RFO step: Lambda0=4.503027885D-04 Lambda=-6.36498330D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.08827304 RMS(Int)= 0.00613681 Iteration 2 RMS(Cart)= 0.00678821 RMS(Int)= 0.00258814 Iteration 3 RMS(Cart)= 0.00006368 RMS(Int)= 0.00258788 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00258788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69451 -0.04607 0.00000 -0.02175 -0.01740 2.67712 R2 4.67037 0.07278 0.00000 -0.03804 -0.03868 4.63169 R3 2.06321 -0.00471 0.00000 -0.00048 -0.00048 2.06273 R4 2.06133 -0.00386 0.00000 -0.00365 -0.00365 2.05768 R5 2.64993 -0.03323 0.00000 0.03213 0.03320 2.68313 R6 2.07585 -0.01908 0.00000 0.01479 0.01479 2.09064 R7 4.64752 0.06207 0.00000 -0.00986 -0.00908 4.63844 R8 2.06503 -0.00244 0.00000 -0.00146 -0.00146 2.06356 R9 2.06289 -0.00170 0.00000 -0.00509 -0.00509 2.05780 R10 2.69870 -0.03661 0.00000 -0.04505 -0.04675 2.65195 R11 2.06545 -0.00141 0.00000 0.00006 0.00006 2.06551 R12 2.06246 -0.00296 0.00000 -0.00254 -0.00254 2.05992 R13 2.62857 -0.04160 0.00000 0.00476 0.00071 2.62928 R14 2.04991 -0.01632 0.00000 -0.01252 -0.01252 2.03739 R15 2.06657 -0.00377 0.00000 -0.00170 -0.00170 2.06488 R16 2.06420 -0.00463 0.00000 -0.00367 -0.00367 2.06053 A1 1.52702 0.03026 0.00000 0.01894 0.03092 1.55794 A2 2.12701 -0.00332 0.00000 -0.03000 -0.03244 2.09457 A3 2.06267 -0.00309 0.00000 0.03269 0.03214 2.09480 A4 1.71573 0.00824 0.00000 0.04659 0.04370 1.75943 A5 1.79236 -0.03430 0.00000 -0.06859 -0.07288 1.71948 A6 2.03549 0.00434 0.00000 -0.00271 -0.00088 2.03461 A7 2.13649 0.03403 0.00000 -0.10751 -0.11108 2.02541 A8 2.15163 -0.01794 0.00000 -0.01239 -0.01248 2.13915 A9 1.99310 -0.01710 0.00000 0.11300 0.11040 2.10351 A10 1.38656 0.02846 0.00000 0.12394 0.13038 1.51694 A11 2.06491 -0.00510 0.00000 -0.00806 -0.00811 2.05680 A12 2.12271 -0.00744 0.00000 -0.03448 -0.03420 2.08851 A13 1.92711 0.00645 0.00000 -0.01481 -0.02133 1.90578 A14 1.98466 -0.03656 0.00000 -0.09795 -0.09664 1.88802 A15 1.91071 0.01255 0.00000 0.03326 0.03193 1.94264 A16 1.46899 0.03070 0.00000 -0.06010 -0.05803 1.41096 A17 2.04969 -0.03470 0.00000 0.00789 0.00749 2.05718 A18 1.84658 0.00431 0.00000 -0.01040 -0.01060 1.83598 A19 2.00712 -0.00775 0.00000 0.02063 0.02152 2.02864 A20 2.12972 -0.00627 0.00000 0.01717 0.01345 2.14317 A21 1.91915 0.01159 0.00000 0.00692 0.00667 1.92582 A22 2.20282 0.03741 0.00000 -0.02717 -0.02704 2.17577 A23 2.11903 -0.01857 0.00000 -0.04994 -0.05074 2.06829 A24 1.96128 -0.01898 0.00000 0.07650 0.07541 2.03669 A25 1.31846 0.02423 0.00000 0.05537 0.05310 1.37157 A26 1.90854 -0.03021 0.00000 0.00522 0.00783 1.91637 A27 1.74810 0.00813 0.00000 -0.03532 -0.03552 1.71258 A28 2.12233 -0.00474 0.00000 -0.05071 -0.05128 2.07105 A29 2.11490 -0.00112 0.00000 0.03622 0.03738 2.15228 A30 2.00908 0.00492 0.00000 0.00767 0.00719 2.01627 D1 1.80574 -0.04813 0.00000 -0.15354 -0.15081 1.65493 D2 -1.26460 -0.02913 0.00000 -0.03298 -0.03677 -1.30137 D3 -2.76317 -0.01975 0.00000 -0.08823 -0.08360 -2.84677 D4 0.44969 -0.00075 0.00000 0.03233 0.03043 0.48012 D5 0.00688 -0.02521 0.00000 -0.08836 -0.08717 -0.08029 D6 -3.06345 -0.00621 0.00000 0.03220 0.02686 -3.03659 D7 0.01043 0.00152 0.00000 -0.09393 -0.09372 -0.08329 D8 -2.06442 -0.00275 0.00000 -0.05375 -0.05350 -2.11792 D9 2.10124 0.00020 0.00000 -0.04634 -0.04661 2.05463 D10 -2.11625 0.00018 0.00000 -0.06815 -0.06928 -2.18553 D11 2.09209 -0.00409 0.00000 -0.02797 -0.02906 2.06303 D12 -0.02543 -0.00114 0.00000 -0.02056 -0.02217 -0.04760 D13 2.07585 0.00291 0.00000 -0.06086 -0.06007 2.01579 D14 0.00100 -0.00135 0.00000 -0.02068 -0.01985 -0.01884 D15 -2.11652 0.00160 0.00000 -0.01327 -0.01296 -2.12947 D16 -1.78314 0.04525 0.00000 0.14070 0.13637 -1.64677 D17 2.62178 0.02340 0.00000 0.09460 0.09281 2.71459 D18 0.16200 0.01873 0.00000 0.09709 0.09705 0.25905 D19 1.29315 0.02758 0.00000 0.02640 0.02044 1.31359 D20 -0.58512 0.00572 0.00000 -0.01970 -0.02312 -0.60824 D21 -3.04490 0.00105 0.00000 -0.01722 -0.01888 -3.06378 D22 0.10786 0.00034 0.00000 0.01352 0.00835 0.11621 D23 2.11830 0.00313 0.00000 0.00636 0.00349 2.12179 D24 -2.01572 -0.00165 0.00000 0.01242 0.00875 -2.00696 D25 2.14027 0.00394 0.00000 0.04529 0.04346 2.18372 D26 -2.13248 0.00673 0.00000 0.03813 0.03860 -2.09388 D27 0.01669 0.00195 0.00000 0.04419 0.04386 0.06054 D28 -1.98731 -0.00149 0.00000 0.00547 0.00457 -1.98274 D29 0.02312 0.00130 0.00000 -0.00169 -0.00028 0.02284 D30 2.17230 -0.00348 0.00000 0.00437 0.00497 2.17727 D31 1.92325 -0.04287 0.00000 -0.03117 -0.03007 1.89318 D32 -1.20629 -0.02728 0.00000 0.03661 0.03540 -1.17088 D33 -0.12942 -0.01785 0.00000 -0.01417 -0.01316 -0.14258 D34 3.02423 -0.00226 0.00000 0.05361 0.05231 3.07654 D35 -2.52720 -0.01913 0.00000 -0.07967 -0.07847 -2.60566 D36 0.62645 -0.00354 0.00000 -0.01189 -0.01299 0.61346 D37 -1.90215 0.04215 0.00000 0.01118 0.01247 -1.88968 D38 -0.08575 0.02085 0.00000 0.05454 0.05427 -0.03148 D39 2.75331 0.01791 0.00000 0.02858 0.02959 2.78290 D40 1.22832 0.02772 0.00000 -0.05207 -0.05266 1.17566 D41 3.04472 0.00642 0.00000 -0.00871 -0.01086 3.03386 D42 -0.39940 0.00348 0.00000 -0.03467 -0.03554 -0.43495 Item Value Threshold Converged? Maximum Force 0.072779 0.000450 NO RMS Force 0.022215 0.000300 NO Maximum Displacement 0.327342 0.001800 NO RMS Displacement 0.088932 0.001200 NO Predicted change in Energy=-3.068719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774350 2.724328 -0.029612 2 6 0 1.328122 1.450118 0.247299 3 6 0 0.983574 0.410760 -0.656579 4 6 0 -0.828134 -0.160083 0.897993 5 6 0 -0.372501 1.018245 1.509012 6 6 0 -1.063687 2.225767 1.513234 7 1 0 1.196808 3.616256 0.436736 8 1 0 1.846672 1.219830 1.197045 9 1 0 0.610613 1.021374 1.951583 10 1 0 -2.017742 2.285408 0.983909 11 1 0 -0.877316 3.020011 2.236688 12 1 0 0.188247 2.878757 -0.934205 13 1 0 1.664946 -0.438374 -0.741132 14 1 0 0.539440 0.659051 -1.619329 15 1 0 -1.852599 -0.141992 0.517416 16 1 0 -0.580632 -1.153308 1.272803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416669 0.000000 3 C 2.406130 1.419850 0.000000 4 C 3.427570 2.768681 2.454555 0.000000 5 C 2.567752 2.161146 2.626359 1.403354 0.000000 6 C 2.450983 2.815133 3.491936 2.475134 1.391355 7 H 1.091552 2.178367 3.393525 4.309743 3.219033 8 H 2.217673 1.106320 2.198967 3.024596 2.250041 9 H 2.617631 1.898216 2.704525 2.139132 1.078143 10 H 3.002608 3.526345 3.900436 2.720841 2.142021 11 H 2.819848 3.359492 4.317649 3.450728 2.188931 12 H 1.088878 2.176299 2.607803 3.691142 3.121739 13 H 3.361860 2.157973 1.091991 2.996602 3.366909 14 H 2.616822 2.175340 1.088941 2.979622 3.278288 15 H 3.926307 3.567178 3.118922 1.093021 2.126053 16 H 4.309098 3.387157 2.935228 1.090062 2.194255 6 7 8 9 10 6 C 0.000000 7 H 2.863939 0.000000 8 H 3.095492 2.596776 0.000000 9 H 2.108553 3.061339 1.461695 0.000000 10 H 1.092686 3.521916 4.014296 3.072853 0.000000 11 H 1.090387 2.810219 3.426604 2.507941 1.846530 12 H 2.825542 1.854880 3.169328 3.457750 2.982886 13 H 4.430040 4.248123 2.557185 3.239320 4.894583 14 H 3.851956 3.661229 3.155201 3.589952 3.995130 15 H 2.687065 4.840436 4.000132 3.078582 2.477328 16 H 3.421886 5.158202 3.395487 2.570808 3.738116 11 12 13 14 15 11 H 0.000000 12 H 3.348125 0.000000 13 H 5.224072 3.636107 0.000000 14 H 4.738164 2.349432 1.800648 0.000000 15 H 3.728986 3.923923 3.747653 3.305933 0.000000 16 H 4.293447 4.660431 3.099949 3.592163 1.792002 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 -1.021986 1.326183 0.244415 2 6 0 -1.151391 0.123886 -0.493615 3 6 0 -1.346016 -1.057903 0.268927 4 6 0 1.085020 -1.375672 0.150892 5 6 0 0.996856 -0.105583 -0.439452 6 6 0 1.414940 1.077351 0.161997 7 1 0 -1.146400 2.289075 -0.254428 8 1 0 -0.936824 0.064362 -1.577295 9 1 0 0.511595 -0.016338 -1.398070 10 1 0 1.817265 1.035506 1.177056 11 1 0 1.643696 1.985162 -0.397015 12 1 0 -1.148492 1.317902 1.325888 13 1 0 -1.842264 -1.901485 -0.215378 14 1 0 -1.628129 -0.982035 1.317949 15 1 0 1.638928 -1.433908 1.091364 16 1 0 1.226088 -2.287807 -0.429059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4343091 3.6379261 2.3400254 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3351580560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.446153624 A.U. after 16 cycles Convg = 0.6379D-08 -V/T = 2.0098 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 0.027308430 -0.017421023 0.014850822 2 6 0.027914511 0.027471390 -0.081890439 3 6 0.026837704 0.008165869 0.015915991 4 6 -0.007834181 0.012778003 0.010652596 5 6 -0.076257893 -0.015295370 0.045011065 6 6 0.000323642 -0.016316838 -0.001548267 7 1 -0.007476921 -0.002144355 0.003365247 8 1 0.017255356 0.010726927 -0.030241288 9 1 -0.022571564 -0.008305344 0.022916957 10 1 0.002616065 0.000749952 0.001747245 11 1 0.006869032 -0.001654512 -0.005836181 12 1 0.002733133 -0.002366111 0.002105575 13 1 -0.009206822 -0.006302781 0.008969260 14 1 -0.006300944 0.003197408 0.005683468 15 1 0.004036891 0.002628724 -0.006971083 16 1 0.013753561 0.004088061 -0.004730970 ------------------------------------------------------------------- Cartesian Forces: Max 0.081890439 RMS 0.021618886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055154449 RMS 0.018502717 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08189 -0.04522 -0.02860 -0.00910 0.00667 Eigenvalues --- 0.00993 0.01645 0.01718 0.01919 0.01948 Eigenvalues --- 0.02064 0.02090 0.02214 0.02325 0.02636 Eigenvalues --- 0.04912 0.05043 0.05097 0.05293 0.05438 Eigenvalues --- 0.06046 0.06184 0.06322 0.10684 0.10876 Eigenvalues --- 0.11401 0.12324 0.31120 0.31318 0.31345 Eigenvalues --- 0.34228 0.34422 0.34486 0.34736 0.34875 Eigenvalues --- 0.35137 0.35211 0.35349 0.35409 0.38689 Eigenvalues --- 0.42057 0.689491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64263 -0.53885 -0.16066 -0.15072 0.14602 A25 A16 R1 D35 D42 1 0.13431 -0.13155 0.13137 -0.12144 -0.11990 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05645 0.13137 -0.00269 -0.08189 2 R2 -0.57685 -0.53885 0.01373 -0.04522 3 R3 0.00402 -0.00357 -0.00252 -0.02860 4 R4 0.00281 -0.00274 -0.02442 -0.00910 5 R5 -0.05398 -0.15072 0.00022 0.00667 6 R6 0.00068 -0.00428 0.00336 0.00993 7 R7 0.57671 0.64263 0.00127 0.01645 8 R8 -0.00417 0.00027 -0.00114 0.01718 9 R9 -0.00322 0.00260 -0.01537 0.01919 10 R10 -0.05545 -0.16066 0.00246 0.01948 11 R11 -0.00303 0.00210 -0.00663 0.02064 12 R12 -0.00426 0.00072 0.00452 0.02090 13 R13 0.05075 0.14602 -0.01524 0.02214 14 R14 -0.00064 0.00261 -0.00573 0.02325 15 R15 0.00299 -0.00379 -0.00052 0.02636 16 R16 0.00397 -0.00389 0.00336 0.04912 17 A1 0.11909 0.09267 0.01354 0.05043 18 A2 -0.02793 -0.01539 -0.00503 0.05097 19 A3 -0.00929 -0.02932 0.00809 0.05293 20 A4 0.03583 -0.02196 0.00796 0.05438 21 A5 -0.00409 0.02908 0.00110 0.06046 22 A6 -0.01818 0.00720 0.00118 0.06184 23 A7 -0.00285 0.01528 0.00669 0.06322 24 A8 -0.00826 -0.01072 -0.00044 0.10684 25 A9 0.01049 -0.00406 0.00629 0.10876 26 A10 -0.10817 -0.11349 -0.01322 0.11401 27 A11 0.04112 0.04573 -0.00630 0.12324 28 A12 0.02627 0.02949 0.02448 0.31120 29 A13 -0.04017 0.00140 0.01644 0.31318 30 A14 -0.00534 0.00619 0.00578 0.31345 31 A15 0.03180 -0.00365 0.00407 0.34228 32 A16 -0.11177 -0.13155 0.00156 0.34422 33 A17 -0.00631 -0.01032 0.00087 0.34486 34 A18 -0.03255 0.02442 -0.00085 0.34736 35 A19 0.03345 0.06124 0.00072 0.34875 36 A20 0.03102 0.02311 0.00047 0.35137 37 A21 0.03167 -0.00704 -0.00420 0.35211 38 A22 -0.00072 -0.00047 -0.00285 0.35349 39 A23 0.01051 -0.03011 0.00207 0.35409 40 A24 -0.00994 0.03011 -0.00427 0.38689 41 A25 0.10756 0.13431 -0.01460 0.42057 42 A26 0.00540 0.00773 0.16403 0.68949 43 A27 0.03030 -0.03265 0.000001000.00000 44 A28 -0.01616 -0.04547 0.000001000.00000 45 A29 -0.00917 -0.00649 0.000001000.00000 46 A30 -0.02026 0.01602 0.000001000.00000 47 D1 0.05829 0.08295 0.000001000.00000 48 D2 0.06086 0.08020 0.000001000.00000 49 D3 0.16678 0.11026 0.000001000.00000 50 D4 0.16935 0.10751 0.000001000.00000 51 D5 -0.00571 -0.00238 0.000001000.00000 52 D6 -0.00314 -0.00513 0.000001000.00000 53 D7 0.00328 0.00062 0.000001000.00000 54 D8 -0.01171 0.00885 0.000001000.00000 55 D9 -0.00621 0.00429 0.000001000.00000 56 D10 0.00289 -0.00133 0.000001000.00000 57 D11 -0.01210 0.00690 0.000001000.00000 58 D12 -0.00660 0.00235 0.000001000.00000 59 D13 0.01333 -0.01162 0.000001000.00000 60 D14 -0.00167 -0.00339 0.000001000.00000 61 D15 0.00384 -0.00794 0.000001000.00000 62 D16 0.06957 0.04732 0.000001000.00000 63 D17 0.16845 0.10110 0.000001000.00000 64 D18 0.00389 -0.00765 0.000001000.00000 65 D19 0.06496 0.04918 0.000001000.00000 66 D20 0.16383 0.10297 0.000001000.00000 67 D21 -0.00073 -0.00578 0.000001000.00000 68 D22 0.00719 -0.01638 0.000001000.00000 69 D23 -0.01212 -0.01452 0.000001000.00000 70 D24 -0.00112 -0.01090 0.000001000.00000 71 D25 0.00627 -0.00904 0.000001000.00000 72 D26 -0.01304 -0.00719 0.000001000.00000 73 D27 -0.00205 -0.00357 0.000001000.00000 74 D28 0.01773 -0.00888 0.000001000.00000 75 D29 -0.00157 -0.00702 0.000001000.00000 76 D30 0.00942 -0.00340 0.000001000.00000 77 D31 -0.06132 -0.06778 0.000001000.00000 78 D32 -0.05873 -0.06161 0.000001000.00000 79 D33 -0.00393 0.00154 0.000001000.00000 80 D34 -0.00135 0.00771 0.000001000.00000 81 D35 -0.17061 -0.12144 0.000001000.00000 82 D36 -0.16802 -0.11527 0.000001000.00000 83 D37 -0.06065 -0.06250 0.000001000.00000 84 D38 0.00119 0.01709 0.000001000.00000 85 D39 -0.16879 -0.11142 0.000001000.00000 86 D40 -0.06237 -0.07097 0.000001000.00000 87 D41 -0.00054 0.00861 0.000001000.00000 88 D42 -0.17052 -0.11990 0.000001000.00000 RFO step: Lambda0=8.845166994D-05 Lambda=-6.82090276D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.09019193 RMS(Int)= 0.00559185 Iteration 2 RMS(Cart)= 0.00607844 RMS(Int)= 0.00231560 Iteration 3 RMS(Cart)= 0.00004572 RMS(Int)= 0.00231542 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00231542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67712 -0.03399 0.00000 -0.04381 -0.04457 2.63255 R2 4.63169 0.05515 0.00000 0.00631 0.00760 4.63928 R3 2.06273 -0.00320 0.00000 -0.00338 -0.00338 2.05936 R4 2.05768 -0.00356 0.00000 -0.00169 -0.00169 2.05599 R5 2.68313 -0.02927 0.00000 -0.00186 -0.00545 2.67767 R6 2.09064 -0.02011 0.00000 -0.01981 -0.01981 2.07084 R7 4.63844 0.04695 0.00000 -0.01163 -0.01304 4.62540 R8 2.06356 -0.00155 0.00000 -0.00425 -0.00425 2.05931 R9 2.05780 -0.00172 0.00000 -0.00156 -0.00156 2.05624 R10 2.65195 -0.02541 0.00000 -0.02874 -0.02501 2.62694 R11 2.06551 -0.00131 0.00000 -0.00517 -0.00517 2.06034 R12 2.05992 -0.00223 0.00000 -0.00208 -0.00208 2.05783 R13 2.62928 -0.02977 0.00000 0.00858 0.00947 2.63875 R14 2.03739 -0.01120 0.00000 0.01773 0.01773 2.05513 R15 2.06488 -0.00310 0.00000 -0.00653 -0.00653 2.05835 R16 2.06053 -0.00390 0.00000 -0.00464 -0.00464 2.05589 A1 1.55794 0.02592 0.00000 -0.05532 -0.05363 1.50431 A2 2.09457 -0.00184 0.00000 0.01136 0.00906 2.10364 A3 2.09480 -0.00312 0.00000 0.00897 0.01040 2.10521 A4 1.75943 0.00682 0.00000 0.00516 0.00469 1.76412 A5 1.71948 -0.02913 0.00000 0.01478 0.01449 1.73397 A6 2.03461 0.00339 0.00000 -0.00681 -0.00692 2.02769 A7 2.02541 0.03203 0.00000 -0.00101 -0.00096 2.02446 A8 2.13915 -0.01770 0.00000 -0.06643 -0.06667 2.07248 A9 2.10351 -0.01692 0.00000 0.05905 0.05809 2.16160 A10 1.51694 0.02764 0.00000 0.07221 0.07023 1.58717 A11 2.05680 -0.00318 0.00000 0.04472 0.04754 2.10434 A12 2.08851 -0.00665 0.00000 -0.05945 -0.05902 2.02949 A13 1.90578 0.00343 0.00000 -0.06791 -0.06862 1.83715 A14 1.88802 -0.03204 0.00000 -0.02028 -0.01885 1.86917 A15 1.94264 0.00969 0.00000 0.02281 0.02120 1.96385 A16 1.41096 0.02477 0.00000 0.00795 0.01728 1.42823 A17 2.05718 -0.02918 0.00000 -0.09356 -0.09710 1.96008 A18 1.83598 0.00236 0.00000 0.00669 0.00476 1.84074 A19 2.02864 -0.00544 0.00000 0.04830 0.04668 2.07532 A20 2.14317 -0.00532 0.00000 -0.03019 -0.03221 2.11097 A21 1.92582 0.01020 0.00000 0.02653 0.02647 1.95229 A22 2.17577 0.03491 0.00000 -0.07947 -0.08287 2.09290 A23 2.06829 -0.01785 0.00000 -0.02884 -0.02881 2.03948 A24 2.03669 -0.01782 0.00000 0.10082 0.09827 2.13496 A25 1.37157 0.02338 0.00000 0.12853 0.13358 1.50515 A26 1.91637 -0.02582 0.00000 -0.09398 -0.09217 1.82420 A27 1.71258 0.00478 0.00000 -0.01279 -0.01851 1.69407 A28 2.07105 -0.00342 0.00000 -0.03071 -0.02955 2.04149 A29 2.15228 -0.00201 0.00000 0.00463 0.00426 2.15655 A30 2.01627 0.00414 0.00000 0.01784 0.01628 2.03256 D1 1.65493 -0.04112 0.00000 -0.04108 -0.03991 1.61502 D2 -1.30137 -0.02390 0.00000 0.00298 0.00227 -1.29910 D3 -2.84677 -0.01818 0.00000 -0.06637 -0.06527 -2.91204 D4 0.48012 -0.00095 0.00000 -0.02231 -0.02310 0.45702 D5 -0.08029 -0.02227 0.00000 -0.02665 -0.02583 -0.10612 D6 -3.03659 -0.00504 0.00000 0.01741 0.01634 -3.02024 D7 -0.08329 0.00308 0.00000 0.00624 0.00130 -0.08200 D8 -2.11792 -0.00151 0.00000 -0.00414 -0.00439 -2.12231 D9 2.05463 0.00127 0.00000 0.01809 0.01666 2.07129 D10 -2.18553 -0.00125 0.00000 0.00595 0.00250 -2.18303 D11 2.06303 -0.00584 0.00000 -0.00443 -0.00318 2.05985 D12 -0.04760 -0.00306 0.00000 0.01780 0.01786 -0.02974 D13 2.01579 0.00210 0.00000 0.00723 0.00398 2.01977 D14 -0.01884 -0.00249 0.00000 -0.00315 -0.00170 -0.02054 D15 -2.12947 0.00029 0.00000 0.01908 0.01935 -2.11013 D16 -1.64677 0.03966 0.00000 0.01598 0.01866 -1.62811 D17 2.71459 0.02118 0.00000 0.04805 0.04879 2.76338 D18 0.25905 0.01772 0.00000 0.02626 0.02629 0.28534 D19 1.31359 0.02257 0.00000 -0.04125 -0.04049 1.27310 D20 -0.60824 0.00410 0.00000 -0.00917 -0.01036 -0.61860 D21 -3.06378 0.00064 0.00000 -0.03097 -0.03286 -3.09664 D22 0.11621 -0.00371 0.00000 -0.11488 -0.11490 0.00132 D23 2.12179 0.00074 0.00000 -0.06245 -0.06157 2.06022 D24 -2.00696 -0.00359 0.00000 -0.08519 -0.08538 -2.09234 D25 2.18372 0.00347 0.00000 -0.04936 -0.05099 2.13274 D26 -2.09388 0.00792 0.00000 0.00307 0.00234 -2.09155 D27 0.06054 0.00359 0.00000 -0.01967 -0.02146 0.03908 D28 -1.98274 -0.00216 0.00000 -0.07440 -0.07416 -2.05689 D29 0.02284 0.00229 0.00000 -0.02197 -0.02083 0.00201 D30 2.17727 -0.00204 0.00000 -0.04471 -0.04463 2.13264 D31 1.89318 -0.03534 0.00000 -0.15796 -0.15685 1.73633 D32 -1.17088 -0.02235 0.00000 -0.04330 -0.04848 -1.21936 D33 -0.14258 -0.01404 0.00000 -0.06043 -0.05879 -0.20137 D34 3.07654 -0.00105 0.00000 0.05423 0.04958 3.12612 D35 -2.60566 -0.01693 0.00000 -0.14428 -0.14031 -2.74597 D36 0.61346 -0.00394 0.00000 -0.02962 -0.03194 0.58152 D37 -1.88968 0.03583 0.00000 0.15038 0.14679 -1.74289 D38 -0.03148 0.01847 0.00000 0.11027 0.11045 0.07898 D39 2.78290 0.01450 0.00000 0.08316 0.08215 2.86505 D40 1.17566 0.02299 0.00000 0.03254 0.02664 1.20230 D41 3.03386 0.00564 0.00000 -0.00757 -0.00969 3.02417 D42 -0.43495 0.00167 0.00000 -0.03469 -0.03800 -0.47294 Item Value Threshold Converged? Maximum Force 0.055154 0.000450 NO RMS Force 0.018503 0.000300 NO Maximum Displacement 0.388966 0.001800 NO RMS Displacement 0.090492 0.001200 NO Predicted change in Energy=-3.152849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780364 2.756743 -0.086383 2 6 0 1.338446 1.519144 0.226002 3 6 0 0.961535 0.439097 -0.610194 4 6 0 -0.858162 -0.158391 0.913855 5 6 0 -0.363127 0.934393 1.616134 6 6 0 -0.993783 2.175514 1.507860 7 1 0 1.172835 3.669735 0.360829 8 1 0 1.841831 1.396682 1.191646 9 1 0 0.609545 0.815542 2.087829 10 1 0 -1.911019 2.214061 0.921672 11 1 0 -0.826116 2.997776 2.200221 12 1 0 0.177696 2.882311 -0.983449 13 1 0 1.583793 -0.452971 -0.677621 14 1 0 0.507111 0.703233 -1.562938 15 1 0 -1.837041 -0.080882 0.440032 16 1 0 -0.643748 -1.175839 1.237366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393086 0.000000 3 C 2.382998 1.416963 0.000000 4 C 3.490451 2.848219 2.447655 0.000000 5 C 2.743555 2.273709 2.637533 1.390119 0.000000 6 C 2.455002 2.741035 3.365199 2.412126 1.396364 7 H 1.089765 2.161168 3.380023 4.368677 3.378915 8 H 2.147052 1.095839 2.222277 3.128160 2.292541 9 H 2.919697 2.119611 2.746804 2.116819 1.087525 10 H 2.924761 3.394980 3.707921 2.595592 2.125041 11 H 2.804894 3.281649 4.200114 3.408394 2.193870 12 H 1.087982 2.160633 2.592878 3.730769 3.293130 13 H 3.361149 2.183110 1.089742 2.929628 3.313093 14 H 2.543970 2.134744 1.088113 2.956496 3.304125 15 H 3.896157 3.562248 3.034037 1.090285 2.141593 16 H 4.386981 3.494980 2.932307 1.088959 2.162242 6 7 8 9 10 6 C 0.000000 7 H 2.870994 0.000000 8 H 2.957580 2.510893 0.000000 9 H 2.180951 3.383229 1.630766 0.000000 10 H 1.089231 3.455965 3.850309 3.109504 0.000000 11 H 1.087929 2.798338 3.270881 2.614555 1.850922 12 H 2.842278 1.848627 3.115683 3.727033 2.904958 13 H 4.281257 4.271296 2.642340 3.194682 4.678089 14 H 3.721571 3.597805 3.138484 3.653929 3.781963 15 H 2.634894 4.809652 4.035123 3.082952 2.346106 16 H 3.380423 5.248607 3.577437 2.501924 3.632776 11 12 13 14 15 11 H 0.000000 12 H 3.340168 0.000000 13 H 5.098753 3.632458 0.000000 14 H 4.604756 2.278751 1.811032 0.000000 15 H 3.687596 3.855642 3.617970 3.181473 0.000000 16 H 4.287121 4.698443 3.025169 3.563297 1.805165 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 -1.447534 0.938767 0.258723 2 6 0 -1.164827 -0.192896 -0.502924 3 6 0 -0.922200 -1.385331 0.223035 4 6 0 1.486595 -0.951127 0.209395 5 6 0 1.078591 0.176878 -0.493149 6 6 0 0.961415 1.402717 0.165199 7 1 0 -1.851791 1.835257 -0.210819 8 1 0 -0.932346 -0.067738 -1.566480 9 1 0 0.694755 0.017517 -1.498129 10 1 0 1.273944 1.435170 1.208126 11 1 0 0.893686 2.358280 -0.350457 12 1 0 -1.571434 0.864220 1.337053 13 1 0 -1.041004 -2.358164 -0.253430 14 1 0 -1.240643 -1.389194 1.263501 15 1 0 1.890637 -0.828425 1.214589 16 1 0 1.931952 -1.800975 -0.305628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5210885 3.5422629 2.3484487 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1411899171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.474195986 A.U. after 16 cycles Convg = 0.6421D-08 -V/T = 2.0098 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 0.014315905 -0.004595193 0.014011537 2 6 0.015206525 0.015901070 -0.065354935 3 6 0.022258181 0.006836284 0.012422257 4 6 0.001331164 -0.001509757 0.008020133 5 6 -0.062447779 -0.003572734 0.024917172 6 6 0.009208112 -0.013522105 0.006921512 7 1 -0.006240977 -0.001237628 0.003433544 8 1 0.013750517 0.002706620 -0.020620667 9 1 -0.018457502 -0.001624893 0.016193831 10 1 0.000982779 0.002231124 0.001797966 11 1 0.005244498 -0.000735353 -0.003797562 12 1 0.002155757 -0.001177536 0.000888405 13 1 -0.006334490 -0.003803017 0.008614339 14 1 -0.005174723 -0.000571436 0.003110463 15 1 0.003435060 0.003468976 -0.004411128 16 1 0.010766972 0.001205577 -0.006146867 ------------------------------------------------------------------- Cartesian Forces: Max 0.065354935 RMS 0.016133185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037096161 RMS 0.013591823 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08173 -0.03870 -0.01787 0.00648 0.00788 Eigenvalues --- 0.01587 0.01676 0.01721 0.01887 0.01952 Eigenvalues --- 0.02057 0.02112 0.02147 0.02575 0.02926 Eigenvalues --- 0.04922 0.05067 0.05246 0.05313 0.05552 Eigenvalues --- 0.06050 0.06179 0.06498 0.10507 0.10794 Eigenvalues --- 0.11814 0.12542 0.31066 0.31282 0.31391 Eigenvalues --- 0.34309 0.34450 0.34487 0.34737 0.34875 Eigenvalues --- 0.35136 0.35210 0.35347 0.35443 0.38675 Eigenvalues --- 0.42394 0.689641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64634 -0.53420 -0.15655 -0.15524 0.14599 R1 A25 A16 A10 D39 1 0.13117 0.12597 -0.12538 -0.11970 -0.11790 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05210 0.13117 -0.00347 -0.08173 2 R2 -0.57500 -0.53420 0.01534 -0.03870 3 R3 0.00395 -0.00357 0.00588 -0.01787 4 R4 0.00278 -0.00288 -0.00375 0.00648 5 R5 -0.05724 -0.15524 -0.00826 0.00788 6 R6 0.00018 -0.00294 -0.00337 0.01587 7 R7 0.57458 0.64634 0.00993 0.01676 8 R8 -0.00427 0.00040 0.00223 0.01721 9 R9 -0.00325 0.00252 -0.01676 0.01887 10 R10 -0.05258 -0.15655 -0.00433 0.01952 11 R11 -0.00315 0.00241 -0.00637 0.02057 12 R12 -0.00430 0.00061 0.00711 0.02112 13 R13 0.05432 0.14599 0.00866 0.02147 14 R14 -0.00020 0.00140 0.00563 0.02575 15 R15 0.00283 -0.00347 0.01325 0.02926 16 R16 0.00386 -0.00390 -0.00159 0.04922 17 A1 0.11124 0.09140 -0.00502 0.05067 18 A2 -0.02357 -0.01567 -0.00256 0.05246 19 A3 -0.00639 -0.02578 0.00843 0.05313 20 A4 0.03614 -0.02164 0.01276 0.05552 21 A5 -0.00101 0.02803 0.00009 0.06050 22 A6 -0.01796 0.00839 0.00098 0.06179 23 A7 -0.00559 0.01529 -0.00950 0.06498 24 A8 -0.00945 -0.00698 0.00038 0.10507 25 A9 0.01366 -0.00751 0.00307 0.10794 26 A10 -0.10960 -0.11970 -0.00707 0.11814 27 A11 0.04180 0.04095 -0.00742 0.12542 28 A12 0.02629 0.03439 0.01953 0.31066 29 A13 -0.03480 0.01141 0.01140 0.31282 30 A14 -0.01091 -0.00065 0.00667 0.31391 31 A15 0.03059 -0.00412 0.00041 0.34309 32 A16 -0.10536 -0.12538 -0.00036 0.34450 33 A17 -0.00877 -0.00487 -0.00019 0.34487 34 A18 -0.03603 0.02047 -0.00019 0.34737 35 A19 0.02533 0.04896 0.00019 0.34875 36 A20 0.02926 0.02335 0.00028 0.35136 37 A21 0.03023 -0.00741 -0.00278 0.35210 38 A22 -0.00140 0.00903 -0.00199 0.35347 39 A23 0.01001 -0.02926 -0.00039 0.35443 40 A24 -0.00912 0.02082 -0.00231 0.38675 41 A25 0.11544 0.12597 -0.00298 0.42394 42 A26 0.00597 0.02106 0.11853 0.68964 43 A27 0.02632 -0.03674 0.000001000.00000 44 A28 -0.01648 -0.04374 0.000001000.00000 45 A29 -0.01630 -0.00802 0.000001000.00000 46 A30 -0.01881 0.01309 0.000001000.00000 47 D1 0.05875 0.08376 0.000001000.00000 48 D2 0.06308 0.08104 0.000001000.00000 49 D3 0.16509 0.11165 0.000001000.00000 50 D4 0.16942 0.10893 0.000001000.00000 51 D5 -0.00540 -0.00203 0.000001000.00000 52 D6 -0.00107 -0.00474 0.000001000.00000 53 D7 0.00004 -0.00386 0.000001000.00000 54 D8 -0.01292 0.00780 0.000001000.00000 55 D9 -0.00419 0.00119 0.000001000.00000 56 D10 0.00181 -0.00425 0.000001000.00000 57 D11 -0.01115 0.00741 0.000001000.00000 58 D12 -0.00241 0.00080 0.000001000.00000 59 D13 0.01043 -0.01557 0.000001000.00000 60 D14 -0.00254 -0.00391 0.000001000.00000 61 D15 0.00620 -0.01052 0.000001000.00000 62 D16 0.07286 0.05150 0.000001000.00000 63 D17 0.17383 0.10444 0.000001000.00000 64 D18 0.00749 -0.00603 0.000001000.00000 65 D19 0.06476 0.05468 0.000001000.00000 66 D20 0.16574 0.10761 0.000001000.00000 67 D21 -0.00060 -0.00286 0.000001000.00000 68 D22 0.00194 -0.01179 0.000001000.00000 69 D23 -0.01204 -0.00775 0.000001000.00000 70 D24 -0.00372 -0.00623 0.000001000.00000 71 D25 0.00293 -0.00625 0.000001000.00000 72 D26 -0.01104 -0.00221 0.000001000.00000 73 D27 -0.00272 -0.00069 0.000001000.00000 74 D28 0.01511 -0.00549 0.000001000.00000 75 D29 0.00113 -0.00145 0.000001000.00000 76 D30 0.00945 0.00007 0.000001000.00000 77 D31 -0.06894 -0.06115 0.000001000.00000 78 D32 -0.06495 -0.06672 0.000001000.00000 79 D33 -0.00388 0.00880 0.000001000.00000 80 D34 0.00011 0.00324 0.000001000.00000 81 D35 -0.17250 -0.11045 0.000001000.00000 82 D36 -0.16852 -0.11602 0.000001000.00000 83 D37 -0.06266 -0.07885 0.000001000.00000 84 D38 0.00171 0.00612 0.000001000.00000 85 D39 -0.17040 -0.11790 0.000001000.00000 86 D40 -0.06472 -0.07854 0.000001000.00000 87 D41 -0.00035 0.00644 0.000001000.00000 88 D42 -0.17246 -0.11758 0.000001000.00000 RFO step: Lambda0=1.470679646D-04 Lambda=-5.33450482D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.08484155 RMS(Int)= 0.00555272 Iteration 2 RMS(Cart)= 0.00645759 RMS(Int)= 0.00224501 Iteration 3 RMS(Cart)= 0.00003454 RMS(Int)= 0.00224490 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00224490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.01710 0.00000 0.02343 0.02170 2.65425 R2 4.63928 0.03710 0.00000 -0.09333 -0.09311 4.54617 R3 2.05936 -0.00188 0.00000 -0.00363 -0.00363 2.05573 R4 2.05599 -0.00207 0.00000 -0.00303 -0.00303 2.05296 R5 2.67767 -0.01935 0.00000 -0.03204 -0.03075 2.64693 R6 2.07084 -0.01215 0.00000 -0.00601 -0.00601 2.06483 R7 4.62540 0.03061 0.00000 -0.05517 -0.05540 4.57000 R8 2.05931 -0.00103 0.00000 -0.00201 -0.00201 2.05730 R9 2.05624 -0.00071 0.00000 -0.00147 -0.00147 2.05477 R10 2.62694 -0.01023 0.00000 0.02058 0.01936 2.64631 R11 2.06034 -0.00092 0.00000 -0.00403 -0.00403 2.05631 R12 2.05783 -0.00084 0.00000 -0.00195 -0.00195 2.05589 R13 2.63875 -0.02036 0.00000 -0.01334 -0.01165 2.62709 R14 2.05513 -0.00932 0.00000 0.01445 0.01445 2.06958 R15 2.05835 -0.00170 0.00000 -0.00278 -0.00278 2.05557 R16 2.05589 -0.00217 0.00000 -0.00158 -0.00158 2.05431 A1 1.50431 0.01975 0.00000 0.11734 0.11852 1.62283 A2 2.10364 0.00016 0.00000 0.03278 0.03481 2.13844 A3 2.10521 -0.00358 0.00000 -0.05177 -0.05288 2.05232 A4 1.76412 0.00280 0.00000 -0.05375 -0.05827 1.70585 A5 1.73397 -0.02018 0.00000 -0.03083 -0.02720 1.70677 A6 2.02769 0.00244 0.00000 0.00714 0.00558 2.03327 A7 2.02446 0.02939 0.00000 -0.05515 -0.05788 1.96658 A8 2.07248 -0.01366 0.00000 0.06802 0.06256 2.13503 A9 2.16160 -0.01797 0.00000 -0.04218 -0.04299 2.11861 A10 1.58717 0.01879 0.00000 0.00834 0.01431 1.60148 A11 2.10434 -0.00319 0.00000 0.01436 0.01188 2.11622 A12 2.02949 -0.00177 0.00000 0.02360 0.02317 2.05266 A13 1.83715 0.00217 0.00000 -0.03322 -0.03493 1.80222 A14 1.86917 -0.02391 0.00000 -0.05815 -0.06071 1.80846 A15 1.96385 0.00595 0.00000 0.01434 0.01253 1.97637 A16 1.42823 0.02089 0.00000 0.10780 0.11020 1.53843 A17 1.96008 -0.02283 0.00000 -0.07853 -0.07778 1.88230 A18 1.84074 -0.00019 0.00000 -0.04969 -0.05371 1.78703 A19 2.07532 -0.00494 0.00000 -0.03065 -0.02949 2.04583 A20 2.11097 -0.00227 0.00000 0.00760 0.00973 2.12070 A21 1.95229 0.00762 0.00000 0.03294 0.02994 1.98223 A22 2.09290 0.02950 0.00000 -0.06994 -0.07224 2.02066 A23 2.03948 -0.01286 0.00000 0.07830 0.07465 2.11413 A24 2.13496 -0.01823 0.00000 -0.02841 -0.02908 2.10588 A25 1.50515 0.01721 0.00000 0.01373 0.02058 1.52572 A26 1.82420 -0.02061 0.00000 -0.04167 -0.04407 1.78013 A27 1.69407 0.00497 0.00000 0.02203 0.02005 1.71411 A28 2.04149 0.00055 0.00000 0.02596 0.02633 2.06783 A29 2.15655 -0.00346 0.00000 -0.02292 -0.02473 2.13182 A30 2.03256 0.00187 0.00000 -0.00225 -0.00146 2.03109 D1 1.61502 -0.02807 0.00000 -0.08845 -0.08918 1.52584 D2 -1.29910 -0.01555 0.00000 0.05072 0.05305 -1.24605 D3 -2.91204 -0.01321 0.00000 -0.08055 -0.08018 -2.99222 D4 0.45702 -0.00068 0.00000 0.05862 0.06206 0.51908 D5 -0.10612 -0.01617 0.00000 -0.12052 -0.12020 -0.22632 D6 -3.02024 -0.00364 0.00000 0.01865 0.02203 -2.99821 D7 -0.08200 0.00382 0.00000 0.05814 0.05925 -0.02274 D8 -2.12231 0.00002 0.00000 0.03015 0.02997 -2.09234 D9 2.07129 0.00216 0.00000 0.03655 0.03725 2.10854 D10 -2.18303 -0.00016 0.00000 0.00469 0.00664 -2.17638 D11 2.05985 -0.00396 0.00000 -0.02330 -0.02264 2.03720 D12 -0.02974 -0.00182 0.00000 -0.01691 -0.01536 -0.04510 D13 2.01977 0.00280 0.00000 0.02288 0.02348 2.04325 D14 -0.02054 -0.00101 0.00000 -0.00511 -0.00580 -0.02634 D15 -2.11013 0.00114 0.00000 0.00128 0.00148 -2.10864 D16 -1.62811 0.02983 0.00000 0.11713 0.11507 -1.51304 D17 2.76338 0.01615 0.00000 0.14805 0.14483 2.90821 D18 0.28534 0.01238 0.00000 0.06029 0.05816 0.34350 D19 1.27310 0.01768 0.00000 -0.01417 -0.01031 1.26279 D20 -0.61860 0.00401 0.00000 0.01676 0.01945 -0.59915 D21 -3.09664 0.00023 0.00000 -0.07100 -0.06723 3.11932 D22 0.00132 -0.00019 0.00000 0.02760 0.02991 0.03123 D23 2.06022 0.00131 0.00000 0.03194 0.03146 2.09167 D24 -2.09234 -0.00278 0.00000 -0.00610 -0.00375 -2.09609 D25 2.13274 0.00310 0.00000 0.03917 0.04029 2.17303 D26 -2.09155 0.00461 0.00000 0.04351 0.04184 -2.04971 D27 0.03908 0.00052 0.00000 0.00547 0.00663 0.04571 D28 -2.05689 -0.00068 0.00000 0.01012 0.01154 -2.04535 D29 0.00201 0.00083 0.00000 0.01446 0.01309 0.01510 D30 2.13264 -0.00327 0.00000 -0.02358 -0.02212 2.11052 D31 1.73633 -0.02671 0.00000 -0.11261 -0.11173 1.62460 D32 -1.21936 -0.01531 0.00000 0.00642 0.00962 -1.20975 D33 -0.20137 -0.01151 0.00000 -0.07882 -0.07920 -0.28057 D34 3.12612 -0.00012 0.00000 0.04020 0.04215 -3.11491 D35 -2.74597 -0.01475 0.00000 -0.10783 -0.10775 -2.85372 D36 0.58152 -0.00336 0.00000 0.01119 0.01360 0.59512 D37 -1.74289 0.02967 0.00000 0.12732 0.12494 -1.61795 D38 0.07898 0.01530 0.00000 0.08911 0.08769 0.16666 D39 2.86505 0.01236 0.00000 0.09190 0.08841 2.95346 D40 1.20230 0.01861 0.00000 0.01287 0.01566 1.21796 D41 3.02417 0.00424 0.00000 -0.02534 -0.02160 3.00257 D42 -0.47294 0.00130 0.00000 -0.02255 -0.02088 -0.49382 Item Value Threshold Converged? Maximum Force 0.037096 0.000450 NO RMS Force 0.013592 0.000300 NO Maximum Displacement 0.304196 0.001800 NO RMS Displacement 0.084910 0.001200 NO Predicted change in Energy=-2.488809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756832 2.701798 -0.044629 2 6 0 1.422247 1.487573 0.191358 3 6 0 0.967227 0.452796 -0.635765 4 6 0 -0.807184 -0.103266 0.910401 5 6 0 -0.377357 0.959279 1.714931 6 6 0 -1.012527 2.176806 1.498515 7 1 0 1.072511 3.639317 0.407935 8 1 0 1.943133 1.279344 1.129026 9 1 0 0.577845 0.914847 2.248802 10 1 0 -1.888351 2.197510 0.853749 11 1 0 -0.887861 3.021795 2.170989 12 1 0 0.150990 2.777150 -0.943235 13 1 0 1.519613 -0.480774 -0.728138 14 1 0 0.437755 0.729682 -1.544220 15 1 0 -1.754397 0.018847 0.388910 16 1 0 -0.580315 -1.136556 1.164231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404567 0.000000 3 C 2.334891 1.400693 0.000000 4 C 3.350613 2.831635 2.418340 0.000000 5 C 2.723748 2.416391 2.755031 1.400364 0.000000 6 C 2.405731 2.848127 3.383310 2.363635 1.390198 7 H 1.087846 2.190712 3.354744 4.218133 3.315563 8 H 2.192749 1.092658 2.179463 3.086041 2.414622 9 H 2.912911 2.296542 2.947174 2.178572 1.095172 10 H 2.838729 3.450049 3.662923 2.542775 2.134937 11 H 2.777837 3.407253 4.233080 3.370696 2.173149 12 H 1.086377 2.136915 2.482620 3.556805 3.263380 13 H 3.343318 2.174705 1.088676 2.870768 3.411866 14 H 2.497964 2.134445 1.087335 2.875560 3.367371 15 H 3.700331 3.505318 2.940324 1.088153 2.130489 16 H 4.240550 3.441336 2.856731 1.087928 2.176462 6 7 8 9 10 6 C 0.000000 7 H 2.770503 0.000000 8 H 3.110930 2.616758 0.000000 9 H 2.164429 3.325089 1.802989 0.000000 10 H 1.087759 3.323291 3.949567 3.110228 0.000000 11 H 1.087092 2.707905 3.483726 2.567796 1.848120 12 H 2.770619 1.848836 3.122413 3.720145 2.779217 13 H 4.293303 4.297174 2.593538 3.420067 4.614086 14 H 3.668205 3.560871 3.116815 3.800122 3.649048 15 H 2.537396 4.593427 3.975972 3.114702 2.231724 16 H 3.358112 5.110066 3.493652 2.593431 3.594906 11 12 13 14 15 11 H 0.000000 12 H 3.292029 0.000000 13 H 5.144789 3.540263 0.000000 14 H 4.562217 2.153031 1.817033 0.000000 15 H 3.597831 3.607402 3.495220 3.007958 0.000000 16 H 4.289525 4.504810 2.901863 3.443112 1.820589 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 -1.120794 1.216804 0.242801 2 6 0 -1.251557 0.051546 -0.530427 3 6 0 -1.252740 -1.114353 0.245857 4 6 0 1.162168 -1.235339 0.201705 5 6 0 1.162852 -0.046029 -0.537594 6 6 0 1.282840 1.125214 0.201623 7 1 0 -1.236608 2.213557 -0.177293 8 1 0 -1.006728 0.026165 -1.595001 9 1 0 0.795474 -0.020284 -1.568988 10 1 0 1.524283 1.048455 1.259467 11 1 0 1.466926 2.088664 -0.267040 12 1 0 -1.253274 1.125218 1.317174 13 1 0 -1.558412 -2.071548 -0.173140 14 1 0 -1.484801 -1.015285 1.303510 15 1 0 1.517547 -1.183049 1.228860 16 1 0 1.338990 -2.198951 -0.271342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666914 3.5081820 2.3773943 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2026868656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493823158 A.U. after 16 cycles Convg = 0.4298D-08 -V/T = 2.0100 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 0.017473507 -0.004046534 0.017623740 2 6 -0.008944305 0.018094286 -0.049652573 3 6 0.018372986 -0.007122089 0.009331936 4 6 0.011225417 -0.002791179 0.014616871 5 6 -0.049714299 -0.006481701 0.000451838 6 6 0.014770397 -0.000164652 0.009806617 7 1 -0.002766566 -0.001300412 0.002384197 8 1 0.010530103 0.005698835 -0.014212514 9 1 -0.017727122 -0.004136957 0.008770099 10 1 0.000365424 0.001247608 0.001840560 11 1 0.003272537 0.001185407 -0.003068178 12 1 0.001152031 0.002531770 0.000839779 13 1 -0.004772764 -0.003317730 0.006532190 14 1 -0.003366487 -0.000952737 0.002462788 15 1 0.002588162 0.000646901 -0.003425068 16 1 0.007540981 0.000909185 -0.004302282 ------------------------------------------------------------------- Cartesian Forces: Max 0.049714299 RMS 0.013030030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035213747 RMS 0.010716857 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 --- -0.08164 -0.02396 0.00506 0.00687 0.00894 Eigenvalues --- 0.01408 0.01636 0.01714 0.01908 0.01939 Eigenvalues --- 0.02060 0.02103 0.02147 0.02635 0.03717 Eigenvalues --- 0.04907 0.05165 0.05243 0.05321 0.05485 Eigenvalues --- 0.06004 0.06160 0.06608 0.09947 0.10570 Eigenvalues --- 0.11802 0.14351 0.30973 0.31177 0.31413 Eigenvalues --- 0.34360 0.34485 0.34530 0.34736 0.34878 Eigenvalues --- 0.35136 0.35210 0.35341 0.35509 0.38650 Eigenvalues --- 0.42691 0.692981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64243 -0.53665 -0.15957 -0.15236 0.14413 R1 A16 D36 A25 D42 1 0.13312 -0.12697 -0.12011 0.11806 -0.11803 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05572 0.13312 -0.00135 -0.08164 2 R2 -0.57293 -0.53665 0.00037 -0.02396 3 R3 0.00398 -0.00357 -0.02034 0.00506 4 R4 0.00287 -0.00283 -0.00596 0.00687 5 R5 -0.05517 -0.15236 -0.02253 0.00894 6 R6 0.00002 -0.00259 -0.01383 0.01408 7 R7 0.57114 0.64243 0.00173 0.01636 8 R8 -0.00420 0.00036 -0.00111 0.01714 9 R9 -0.00313 0.00246 0.00019 0.01908 10 R10 -0.05430 -0.15957 0.00053 0.01939 11 R11 -0.00312 0.00240 0.00533 0.02060 12 R12 -0.00421 0.00058 -0.00160 0.02103 13 R13 0.05210 0.14413 -0.00249 0.02147 14 R14 0.00007 0.00088 0.00209 0.02635 15 R15 0.00290 -0.00349 0.00270 0.03717 16 R16 0.00397 -0.00391 0.00238 0.04907 17 A1 0.11282 0.09012 -0.00036 0.05165 18 A2 -0.02657 -0.01652 -0.00002 0.05243 19 A3 -0.01072 -0.02777 -0.00906 0.05321 20 A4 0.02989 -0.02361 0.00596 0.05485 21 A5 0.00730 0.03406 0.00054 0.06004 22 A6 -0.01829 0.00726 0.00002 0.06160 23 A7 -0.00179 0.02072 -0.00580 0.06608 24 A8 -0.01162 -0.01212 0.00073 0.09947 25 A9 0.01217 -0.00688 0.00026 0.10570 26 A10 -0.10544 -0.11102 -0.00275 0.11802 27 A11 0.03742 0.03781 0.00429 0.14351 28 A12 0.02043 0.02711 0.01272 0.30973 29 A13 -0.03488 0.00988 0.01136 0.31177 30 A14 -0.01246 -0.00379 0.00591 0.31413 31 A15 0.02706 -0.00501 0.00212 0.34360 32 A16 -0.10647 -0.12697 -0.00002 0.34485 33 A17 -0.01344 -0.01119 0.00453 0.34530 34 A18 -0.03308 0.02402 -0.00060 0.34736 35 A19 0.02396 0.04922 -0.00095 0.34878 36 A20 0.03142 0.02132 -0.00031 0.35136 37 A21 0.02827 -0.00663 -0.00212 0.35210 38 A22 -0.00259 0.01251 -0.00153 0.35341 39 A23 0.01306 -0.03131 0.00393 0.35509 40 A24 -0.01148 0.01930 0.00017 0.38650 41 A25 0.10828 0.11806 0.00637 0.42691 42 A26 0.00920 0.02453 0.09113 0.69298 43 A27 0.03080 -0.03524 0.000001000.00000 44 A28 -0.01235 -0.04135 0.000001000.00000 45 A29 -0.01975 -0.00816 0.000001000.00000 46 A30 -0.01946 0.01165 0.000001000.00000 47 D1 0.06545 0.08424 0.000001000.00000 48 D2 0.06603 0.08025 0.000001000.00000 49 D3 0.17103 0.11248 0.000001000.00000 50 D4 0.17161 0.10848 0.000001000.00000 51 D5 -0.00228 0.00088 0.000001000.00000 52 D6 -0.00170 -0.00312 0.000001000.00000 53 D7 0.00059 -0.00913 0.000001000.00000 54 D8 -0.01089 0.00599 0.000001000.00000 55 D9 -0.00285 -0.00192 0.000001000.00000 56 D10 0.00093 -0.00644 0.000001000.00000 57 D11 -0.01055 0.00868 0.000001000.00000 58 D12 -0.00251 0.00077 0.000001000.00000 59 D13 0.01136 -0.01632 0.000001000.00000 60 D14 -0.00011 -0.00120 0.000001000.00000 61 D15 0.00793 -0.00911 0.000001000.00000 62 D16 0.07331 0.05516 0.000001000.00000 63 D17 0.17454 0.10668 0.000001000.00000 64 D18 0.00442 -0.00566 0.000001000.00000 65 D19 0.06707 0.05779 0.000001000.00000 66 D20 0.16831 0.10930 0.000001000.00000 67 D21 -0.00181 -0.00303 0.000001000.00000 68 D22 0.00139 -0.01370 0.000001000.00000 69 D23 -0.01205 -0.00721 0.000001000.00000 70 D24 -0.00227 -0.00770 0.000001000.00000 71 D25 0.00232 -0.00563 0.000001000.00000 72 D26 -0.01112 0.00086 0.000001000.00000 73 D27 -0.00134 0.00037 0.000001000.00000 74 D28 0.01318 -0.00869 0.000001000.00000 75 D29 -0.00026 -0.00220 0.000001000.00000 76 D30 0.00952 -0.00269 0.000001000.00000 77 D31 -0.07362 -0.06612 0.000001000.00000 78 D32 -0.06785 -0.07179 0.000001000.00000 79 D33 -0.00507 0.00717 0.000001000.00000 80 D34 0.00069 0.00149 0.000001000.00000 81 D35 -0.17532 -0.11444 0.000001000.00000 82 D36 -0.16955 -0.12011 0.000001000.00000 83 D37 -0.06728 -0.08192 0.000001000.00000 84 D38 0.00136 0.00745 0.000001000.00000 85 D39 -0.17084 -0.11409 0.000001000.00000 86 D40 -0.06838 -0.08586 0.000001000.00000 87 D41 0.00027 0.00351 0.000001000.00000 88 D42 -0.17194 -0.11803 0.000001000.00000 RFO step: Lambda0=2.238491092D-05 Lambda=-3.93342153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.07585924 RMS(Int)= 0.00323255 Iteration 2 RMS(Cart)= 0.00368703 RMS(Int)= 0.00159361 Iteration 3 RMS(Cart)= 0.00001339 RMS(Int)= 0.00159358 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00159358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65425 -0.01329 0.00000 -0.03216 -0.03236 2.62189 R2 4.54617 0.02139 0.00000 -0.05143 -0.05099 4.49518 R3 2.05573 -0.00093 0.00000 -0.00321 -0.00321 2.05252 R4 2.05296 -0.00115 0.00000 0.00173 0.00173 2.05469 R5 2.64693 -0.00610 0.00000 -0.02183 -0.02162 2.62530 R6 2.06483 -0.00827 0.00000 -0.00437 -0.00437 2.06045 R7 4.57000 0.01690 0.00000 -0.06522 -0.06566 4.50434 R8 2.05730 -0.00013 0.00000 -0.00358 -0.00358 2.05372 R9 2.05477 -0.00066 0.00000 0.00090 0.00090 2.05567 R10 2.64631 -0.00926 0.00000 0.01317 0.01292 2.65922 R11 2.05631 -0.00055 0.00000 -0.00405 -0.00405 2.05226 R12 2.05589 -0.00029 0.00000 -0.00056 -0.00056 2.05533 R13 2.62709 -0.00774 0.00000 0.02179 0.02203 2.64913 R14 2.06958 -0.01101 0.00000 0.00889 0.00889 2.07846 R15 2.05557 -0.00136 0.00000 -0.00336 -0.00336 2.05221 R16 2.05431 -0.00060 0.00000 -0.00050 -0.00050 2.05380 A1 1.62283 0.01188 0.00000 -0.05171 -0.05034 1.57249 A2 2.13844 -0.00164 0.00000 0.01208 0.01028 2.14872 A3 2.05232 0.00046 0.00000 0.00310 0.00431 2.05663 A4 1.70585 0.00426 0.00000 -0.01669 -0.01769 1.68815 A5 1.70677 -0.01471 0.00000 0.04920 0.04959 1.75637 A6 2.03327 0.00036 0.00000 -0.00697 -0.00682 2.02645 A7 1.96658 0.03469 0.00000 0.11049 0.11403 2.08061 A8 2.13503 -0.01856 0.00000 -0.06125 -0.06302 2.07201 A9 2.11861 -0.01768 0.00000 -0.04559 -0.04673 2.07189 A10 1.60148 0.01265 0.00000 -0.02626 -0.02427 1.57721 A11 2.11622 -0.00090 0.00000 0.02773 0.02452 2.14074 A12 2.05266 -0.00132 0.00000 0.00407 0.00417 2.05683 A13 1.80222 0.00048 0.00000 -0.06013 -0.05988 1.74234 A14 1.80846 -0.01643 0.00000 0.00886 0.00808 1.81655 A15 1.97637 0.00348 0.00000 0.01163 0.01091 1.98728 A16 1.53843 0.01450 0.00000 0.09701 0.09894 1.63736 A17 1.88230 -0.01770 0.00000 -0.11852 -0.12071 1.76158 A18 1.78703 0.00084 0.00000 -0.04305 -0.04443 1.74260 A19 2.04583 -0.00067 0.00000 0.03000 0.03260 2.07843 A20 2.12070 -0.00251 0.00000 -0.01583 -0.01443 2.10628 A21 1.98223 0.00392 0.00000 0.01890 0.01329 1.99552 A22 2.02066 0.03521 0.00000 -0.01765 -0.02255 1.99812 A23 2.11413 -0.01843 0.00000 -0.01623 -0.01622 2.09791 A24 2.10588 -0.01810 0.00000 0.00387 0.00319 2.10907 A25 1.52572 0.01382 0.00000 0.11830 0.12037 1.64609 A26 1.78013 -0.01456 0.00000 -0.09079 -0.09186 1.68827 A27 1.71411 0.00247 0.00000 -0.01305 -0.01403 1.70008 A28 2.06783 -0.00066 0.00000 0.00814 0.01047 2.07830 A29 2.13182 -0.00120 0.00000 -0.01707 -0.01784 2.11398 A30 2.03109 0.00104 0.00000 0.00265 0.00079 2.03188 D1 1.52584 -0.02142 0.00000 0.02576 0.02730 1.55314 D2 -1.24605 -0.01425 0.00000 0.02209 0.02326 -1.22279 D3 -2.99222 -0.00876 0.00000 -0.02623 -0.02567 -3.01788 D4 0.51908 -0.00159 0.00000 -0.02990 -0.02971 0.48937 D5 -0.22632 -0.01116 0.00000 -0.00274 -0.00244 -0.22876 D6 -2.99821 -0.00399 0.00000 -0.00640 -0.00649 -3.00470 D7 -0.02274 0.00039 0.00000 0.05662 0.05431 0.03157 D8 -2.09234 -0.00101 0.00000 0.02842 0.02991 -2.06243 D9 2.10854 0.00123 0.00000 0.05569 0.05538 2.16392 D10 -2.17638 -0.00093 0.00000 0.05702 0.05447 -2.12192 D11 2.03720 -0.00232 0.00000 0.02881 0.03006 2.06726 D12 -0.04510 -0.00009 0.00000 0.05608 0.05553 0.01043 D13 2.04325 0.00108 0.00000 0.05683 0.05456 2.09781 D14 -0.02634 -0.00032 0.00000 0.02863 0.03015 0.00381 D15 -2.10864 0.00192 0.00000 0.05590 0.05562 -2.05302 D16 -1.51304 0.01969 0.00000 -0.03404 -0.03434 -1.54737 D17 2.90821 0.01118 0.00000 0.04841 0.04843 2.95664 D18 0.34350 0.00767 0.00000 -0.03770 -0.03780 0.30570 D19 1.26279 0.01224 0.00000 -0.03461 -0.03420 1.22859 D20 -0.59915 0.00372 0.00000 0.04784 0.04856 -0.55058 D21 3.11932 0.00021 0.00000 -0.03827 -0.03766 3.08166 D22 0.03123 -0.00180 0.00000 -0.07877 -0.07624 -0.04502 D23 2.09167 0.00014 0.00000 -0.02927 -0.03179 2.05988 D24 -2.09609 -0.00276 0.00000 -0.08139 -0.07902 -2.17511 D25 2.17303 0.00114 0.00000 -0.06898 -0.06638 2.10665 D26 -2.04971 0.00308 0.00000 -0.01948 -0.02193 -2.07164 D27 0.04571 0.00018 0.00000 -0.07160 -0.06916 -0.02345 D28 -2.04535 -0.00137 0.00000 -0.07680 -0.07478 -2.12013 D29 0.01510 0.00058 0.00000 -0.02730 -0.03033 -0.01523 D30 2.11052 -0.00233 0.00000 -0.07942 -0.07756 2.03296 D31 1.62460 -0.02076 0.00000 -0.15145 -0.15002 1.47458 D32 -1.20975 -0.01338 0.00000 -0.04681 -0.04655 -1.25629 D33 -0.28057 -0.00833 0.00000 -0.07313 -0.07304 -0.35361 D34 -3.11491 -0.00095 0.00000 0.03151 0.03043 -3.08449 D35 -2.85372 -0.01102 0.00000 -0.14357 -0.14298 -2.99670 D36 0.59512 -0.00364 0.00000 -0.03893 -0.03951 0.55560 D37 -1.61795 0.02022 0.00000 0.14812 0.14665 -1.47130 D38 0.16666 0.01111 0.00000 0.10973 0.11020 0.27686 D39 2.95346 0.00866 0.00000 0.08996 0.08976 3.04322 D40 1.21796 0.01275 0.00000 0.04023 0.03874 1.25670 D41 3.00257 0.00364 0.00000 0.00184 0.00229 3.00486 D42 -0.49382 0.00120 0.00000 -0.01793 -0.01815 -0.51197 Item Value Threshold Converged? Maximum Force 0.035214 0.000450 NO RMS Force 0.010717 0.000300 NO Maximum Displacement 0.285217 0.001800 NO RMS Displacement 0.076413 0.001200 NO Predicted change in Energy=-1.849518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736537 2.744022 -0.065279 2 6 0 1.336924 1.509137 0.133708 3 6 0 0.944879 0.430620 -0.649309 4 6 0 -0.769428 -0.103925 0.918155 5 6 0 -0.407140 0.924675 1.807503 6 6 0 -0.959275 2.176838 1.503467 7 1 0 1.068933 3.652006 0.429484 8 1 0 1.828289 1.313036 1.087099 9 1 0 0.516189 0.844342 2.399732 10 1 0 -1.795270 2.231303 0.812453 11 1 0 -0.825127 3.026255 2.168060 12 1 0 0.140638 2.879831 -0.964540 13 1 0 1.485368 -0.512147 -0.661802 14 1 0 0.405309 0.640787 -1.570195 15 1 0 -1.656147 0.017948 0.303100 16 1 0 -0.510517 -1.138579 1.131226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387444 0.000000 3 C 2.395063 1.389249 0.000000 4 C 3.368363 2.766594 2.383596 0.000000 5 C 2.850497 2.486955 2.847450 1.407199 0.000000 6 C 2.378747 2.755829 3.362963 2.362310 1.401858 7 H 1.086146 2.179723 3.399487 4.210152 3.393533 8 H 2.137198 1.090343 2.138734 2.963858 2.380536 9 H 3.119874 2.500085 3.106701 2.178782 1.099875 10 H 2.728248 3.285248 3.589933 2.552805 2.150420 11 H 2.739754 3.333872 4.219930 3.370963 2.172868 12 H 1.087295 2.125101 2.597077 3.643564 3.436120 13 H 3.393998 2.177260 1.086782 2.783346 3.426881 14 H 2.607313 2.127257 1.087813 2.850700 3.485615 15 H 3.645836 3.348255 2.800485 1.086009 2.155319 16 H 4.249865 3.379124 2.784038 1.087632 2.173719 6 7 8 9 10 6 C 0.000000 7 H 2.728220 0.000000 8 H 2.947885 2.545556 0.000000 9 H 2.180787 3.474245 1.914233 0.000000 10 H 1.085981 3.220049 3.748176 3.128252 0.000000 11 H 1.086826 2.646068 3.338295 2.571682 1.846835 12 H 2.791964 1.844259 3.084191 3.950011 2.706664 13 H 4.230285 4.324869 2.550989 3.486024 4.523553 14 H 3.697153 3.675126 3.088365 3.976689 3.612381 15 H 2.566577 4.544052 3.799105 3.130150 2.275465 16 H 3.366294 5.092819 3.388566 2.568114 3.620540 11 12 13 14 15 11 H 0.000000 12 H 3.281361 0.000000 13 H 5.085942 3.661347 0.000000 14 H 4.602063 2.334563 1.822351 0.000000 15 H 3.635737 3.609117 3.328837 2.854254 0.000000 16 H 4.303469 4.578630 2.755164 3.361928 1.826421 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 -1.215964 1.187574 0.196980 2 6 0 -1.206003 -0.006006 -0.510318 3 6 0 -1.195529 -1.207382 0.187248 4 6 0 1.187169 -1.172247 0.242445 5 6 0 1.280894 0.010559 -0.514123 6 6 0 1.162487 1.189920 0.234403 7 1 0 -1.336651 2.157272 -0.277184 8 1 0 -0.864469 0.001441 -1.545764 9 1 0 1.049268 -0.000548 -1.589274 10 1 0 1.272849 1.143302 1.313755 11 1 0 1.308894 2.163926 -0.225019 12 1 0 -1.433309 1.145124 1.261485 13 1 0 -1.355762 -2.167514 -0.296040 14 1 0 -1.484840 -1.188728 1.235717 15 1 0 1.367781 -1.130181 1.312504 16 1 0 1.397906 -2.138597 -0.209996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4973540 3.5450956 2.3594630 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9518378870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.508782241 A.U. after 15 cycles Convg = 0.2680D-08 -V/T = 2.0101 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 0.002688658 -0.003357753 0.007964374 2 6 0.006482036 0.009964002 -0.029062876 3 6 0.003855396 -0.003019332 0.004378577 4 6 0.014826771 -0.003105309 0.017567885 5 6 -0.039925701 -0.000329413 -0.016020705 6 6 0.016607989 -0.004393279 0.015485084 7 1 -0.000880922 -0.001834557 0.002382527 8 1 0.011819289 0.003872231 -0.010647433 9 1 -0.017506076 -0.002411453 0.006039760 10 1 -0.000633231 0.000234255 0.001700245 11 1 0.001364103 0.001420027 -0.002279844 12 1 0.000493158 0.002376464 0.000022248 13 1 -0.001958352 -0.000816469 0.005885607 14 1 -0.002341740 -0.000667797 0.000786316 15 1 0.000915790 0.001684559 -0.001177977 16 1 0.004192835 0.000383821 -0.003023790 ------------------------------------------------------------------- Cartesian Forces: Max 0.039925701 RMS 0.009955588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023457593 RMS 0.007750127 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 --- -0.08165 -0.01177 0.00589 0.00718 0.01044 Eigenvalues --- 0.01626 0.01652 0.01750 0.01929 0.01943 Eigenvalues --- 0.02058 0.02125 0.02272 0.03125 0.03706 Eigenvalues --- 0.04893 0.05159 0.05235 0.05470 0.05689 Eigenvalues --- 0.06004 0.06128 0.06600 0.09808 0.10500 Eigenvalues --- 0.12086 0.14642 0.30894 0.31129 0.31424 Eigenvalues --- 0.34361 0.34487 0.34520 0.34737 0.34882 Eigenvalues --- 0.35139 0.35215 0.35338 0.35501 0.38894 Eigenvalues --- 0.42657 0.693881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64758 -0.53860 -0.16157 -0.15124 0.14336 R1 A16 D36 D42 D39 1 0.13479 -0.12997 -0.11919 -0.11632 -0.11408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05333 0.13479 -0.00175 -0.08165 2 R2 -0.57549 -0.53860 -0.01158 -0.01177 3 R3 0.00400 -0.00351 -0.00572 0.00589 4 R4 0.00293 -0.00291 -0.00041 0.00718 5 R5 -0.05439 -0.15124 -0.01235 0.01044 6 R6 -0.00002 -0.00229 -0.00441 0.01626 7 R7 0.57360 0.64758 0.00913 0.01652 8 R8 -0.00418 0.00046 0.00713 0.01750 9 R9 -0.00308 0.00241 0.00208 0.01929 10 R10 -0.05494 -0.16157 -0.00255 0.01943 11 R11 -0.00310 0.00255 0.00329 0.02058 12 R12 -0.00417 0.00056 -0.00198 0.02125 13 R13 0.05484 0.14336 -0.00753 0.02272 14 R14 0.00010 0.00035 0.00857 0.03125 15 R15 0.00292 -0.00338 0.00356 0.03706 16 R16 0.00401 -0.00392 0.00180 0.04893 17 A1 0.10881 0.09162 -0.00015 0.05159 18 A2 -0.02078 -0.01464 0.00122 0.05235 19 A3 -0.01199 -0.02840 0.00207 0.05470 20 A4 0.03198 -0.02136 -0.00744 0.05689 21 A5 0.00725 0.02940 -0.00193 0.06004 22 A6 -0.01856 0.00846 0.00086 0.06128 23 A7 -0.00069 0.01637 -0.00436 0.06600 24 A8 -0.01116 -0.00918 -0.00006 0.09808 25 A9 0.01105 -0.00587 0.00104 0.10500 26 A10 -0.10636 -0.10715 0.00223 0.12086 27 A11 0.02878 0.03076 -0.00183 0.14642 28 A12 0.01908 0.02479 0.00813 0.30894 29 A13 -0.03429 0.01086 0.00670 0.31129 30 A14 -0.00981 -0.00287 0.00433 0.31424 31 A15 0.02378 -0.00698 0.00078 0.34361 32 A16 -0.10677 -0.12997 0.00047 0.34487 33 A17 -0.00813 -0.00283 -0.00210 0.34520 34 A18 -0.03734 0.02239 0.00020 0.34737 35 A19 0.01774 0.04183 -0.00015 0.34882 36 A20 0.03274 0.02033 -0.00109 0.35139 37 A21 0.02331 -0.00727 -0.00042 0.35215 38 A22 -0.00151 0.01537 -0.00067 0.35338 39 A23 0.01099 -0.03113 -0.00198 0.35501 40 A24 -0.01052 0.01791 0.00666 0.38894 41 A25 0.11104 0.11297 0.00204 0.42657 42 A26 0.00469 0.02547 0.06599 0.69388 43 A27 0.03470 -0.03125 0.000001000.00000 44 A28 -0.01047 -0.04058 0.000001000.00000 45 A29 -0.02705 -0.00931 0.000001000.00000 46 A30 -0.01809 0.00993 0.000001000.00000 47 D1 0.06328 0.07841 0.000001000.00000 48 D2 0.06335 0.07572 0.000001000.00000 49 D3 0.17133 0.11182 0.000001000.00000 50 D4 0.17140 0.10913 0.000001000.00000 51 D5 -0.00239 -0.00126 0.000001000.00000 52 D6 -0.00232 -0.00395 0.000001000.00000 53 D7 -0.00152 -0.01214 0.000001000.00000 54 D8 -0.01154 0.00494 0.000001000.00000 55 D9 -0.00093 -0.00429 0.000001000.00000 56 D10 0.00144 -0.00869 0.000001000.00000 57 D11 -0.00858 0.00840 0.000001000.00000 58 D12 0.00203 -0.00083 0.000001000.00000 59 D13 0.01028 -0.01851 0.000001000.00000 60 D14 0.00026 -0.00143 0.000001000.00000 61 D15 0.01087 -0.01066 0.000001000.00000 62 D16 0.06836 0.05327 0.000001000.00000 63 D17 0.17511 0.10625 0.000001000.00000 64 D18 0.00150 -0.00518 0.000001000.00000 65 D19 0.06363 0.05526 0.000001000.00000 66 D20 0.17038 0.10824 0.000001000.00000 67 D21 -0.00323 -0.00319 0.000001000.00000 68 D22 -0.00105 -0.01341 0.000001000.00000 69 D23 -0.01238 -0.00489 0.000001000.00000 70 D24 -0.00154 -0.00656 0.000001000.00000 71 D25 0.00171 -0.00331 0.000001000.00000 72 D26 -0.00962 0.00521 0.000001000.00000 73 D27 0.00122 0.00355 0.000001000.00000 74 D28 0.01137 -0.00773 0.000001000.00000 75 D29 0.00003 0.00079 0.000001000.00000 76 D30 0.01088 -0.00087 0.000001000.00000 77 D31 -0.06972 -0.05815 0.000001000.00000 78 D32 -0.06440 -0.06848 0.000001000.00000 79 D33 -0.00079 0.01318 0.000001000.00000 80 D34 0.00453 0.00285 0.000001000.00000 81 D35 -0.17383 -0.10886 0.000001000.00000 82 D36 -0.16852 -0.11919 0.000001000.00000 83 D37 -0.06414 -0.08167 0.000001000.00000 84 D38 0.00368 0.00600 0.000001000.00000 85 D39 -0.16994 -0.11408 0.000001000.00000 86 D40 -0.06393 -0.08391 0.000001000.00000 87 D41 0.00389 0.00377 0.000001000.00000 88 D42 -0.16974 -0.11632 0.000001000.00000 RFO step: Lambda0=3.765840971D-05 Lambda=-2.76440345D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.06769729 RMS(Int)= 0.00254937 Iteration 2 RMS(Cart)= 0.00273382 RMS(Int)= 0.00137215 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00137214 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62189 -0.00471 0.00000 0.00957 0.01035 2.63224 R2 4.49518 0.01580 0.00000 -0.13524 -0.13561 4.35957 R3 2.05252 -0.00072 0.00000 0.00009 0.00009 2.05261 R4 2.05469 0.00001 0.00000 -0.00127 -0.00127 2.05342 R5 2.62530 -0.00240 0.00000 0.02375 0.02474 2.65005 R6 2.06045 -0.00468 0.00000 0.01276 0.01276 2.07321 R7 4.50434 0.01219 0.00000 -0.13666 -0.13629 4.36806 R8 2.05372 -0.00033 0.00000 -0.00092 -0.00092 2.05280 R9 2.05567 0.00036 0.00000 -0.00333 -0.00333 2.05234 R10 2.65922 -0.01214 0.00000 -0.02671 -0.02763 2.63159 R11 2.05226 0.00011 0.00000 0.00005 0.00005 2.05231 R12 2.05533 0.00004 0.00000 -0.00215 -0.00215 2.05318 R13 2.64913 -0.01157 0.00000 -0.00183 -0.00268 2.64644 R14 2.07846 -0.01127 0.00000 -0.00885 -0.00885 2.06961 R15 2.05221 -0.00058 0.00000 0.00052 0.00052 2.05273 R16 2.05380 -0.00012 0.00000 -0.00176 -0.00176 2.05205 A1 1.57249 0.00867 0.00000 0.06130 0.06263 1.63512 A2 2.14872 -0.00290 0.00000 -0.01882 -0.01895 2.12977 A3 2.05663 0.00164 0.00000 0.02048 0.02065 2.07728 A4 1.68815 0.00400 0.00000 0.00727 0.00727 1.69543 A5 1.75637 -0.01143 0.00000 -0.05801 -0.05898 1.69739 A6 2.02645 0.00057 0.00000 -0.00650 -0.00673 2.01973 A7 2.08061 0.01842 0.00000 -0.01975 -0.02305 2.05756 A8 2.07201 -0.00969 0.00000 -0.02982 -0.02967 2.04234 A9 2.07189 -0.00971 0.00000 0.01828 0.01703 2.08892 A10 1.57721 0.00896 0.00000 0.10424 0.10560 1.68281 A11 2.14074 -0.00317 0.00000 0.00735 0.00924 2.14998 A12 2.05683 0.00094 0.00000 0.00839 0.01062 2.06745 A13 1.74234 0.00217 0.00000 -0.06083 -0.06333 1.67901 A14 1.81655 -0.01290 0.00000 -0.10029 -0.10127 1.71528 A15 1.98728 0.00259 0.00000 0.00852 0.00292 1.99020 A16 1.63736 0.00963 0.00000 -0.01594 -0.01732 1.62005 A17 1.76158 -0.01259 0.00000 -0.02538 -0.02438 1.73721 A18 1.74260 0.00180 0.00000 -0.05359 -0.05278 1.68982 A19 2.07843 -0.00237 0.00000 0.02342 0.02317 2.10160 A20 2.10628 0.00058 0.00000 0.02005 0.01770 2.12398 A21 1.99552 0.00206 0.00000 0.00191 -0.00055 1.99497 A22 1.99812 0.02346 0.00000 0.06222 0.06403 2.06215 A23 2.09791 -0.01188 0.00000 -0.06142 -0.06265 2.03526 A24 2.10907 -0.01251 0.00000 -0.01504 -0.01584 2.09323 A25 1.64609 0.00858 0.00000 0.02623 0.02502 1.67111 A26 1.68827 -0.01070 0.00000 0.01828 0.01828 1.70655 A27 1.70008 0.00357 0.00000 -0.03272 -0.03159 1.66849 A28 2.07830 -0.00152 0.00000 -0.02226 -0.02168 2.05662 A29 2.11398 0.00068 0.00000 0.02342 0.02294 2.13692 A30 2.03188 0.00015 0.00000 -0.00556 -0.00554 2.02634 D1 1.55314 -0.01668 0.00000 -0.12931 -0.12809 1.42505 D2 -1.22279 -0.01166 0.00000 -0.03951 -0.04006 -1.26285 D3 -3.01788 -0.00644 0.00000 -0.08198 -0.08113 -3.09902 D4 0.48937 -0.00142 0.00000 0.00782 0.00691 0.49628 D5 -0.22876 -0.00856 0.00000 -0.09886 -0.09839 -0.32716 D6 -3.00470 -0.00354 0.00000 -0.00905 -0.01035 -3.01505 D7 0.03157 -0.00321 0.00000 -0.06428 -0.06179 -0.03022 D8 -2.06243 -0.00155 0.00000 -0.04915 -0.04770 -2.11014 D9 2.16392 -0.00018 0.00000 -0.04064 -0.03916 2.12476 D10 -2.12192 -0.00183 0.00000 -0.05458 -0.05387 -2.17579 D11 2.06726 -0.00017 0.00000 -0.03945 -0.03978 2.02748 D12 0.01043 0.00119 0.00000 -0.03094 -0.03124 -0.02080 D13 2.09781 -0.00086 0.00000 -0.03619 -0.03568 2.06213 D14 0.00381 0.00081 0.00000 -0.02106 -0.02159 -0.01778 D15 -2.05302 0.00217 0.00000 -0.01255 -0.01304 -2.06607 D16 -1.54737 0.01602 0.00000 0.12583 0.12520 -1.42218 D17 2.95664 0.00799 0.00000 0.12913 0.12871 3.08535 D18 0.30570 0.00637 0.00000 0.07014 0.07064 0.37634 D19 1.22859 0.01100 0.00000 0.02594 0.02468 1.25326 D20 -0.55058 0.00297 0.00000 0.02924 0.02819 -0.52240 D21 3.08166 0.00136 0.00000 -0.02974 -0.02987 3.05179 D22 -0.04502 0.00329 0.00000 0.01767 0.01592 -0.02910 D23 2.05988 0.00095 0.00000 0.03288 0.03127 2.09115 D24 -2.17511 -0.00002 0.00000 0.01094 0.00991 -2.16520 D25 2.10665 0.00220 0.00000 0.03984 0.03701 2.14365 D26 -2.07164 -0.00013 0.00000 0.05505 0.05236 -2.01928 D27 -0.02345 -0.00111 0.00000 0.03311 0.03100 0.00755 D28 -2.12013 0.00159 0.00000 -0.00668 -0.00441 -2.12454 D29 -0.01523 -0.00075 0.00000 0.00853 0.01094 -0.00429 D30 2.03296 -0.00172 0.00000 -0.01341 -0.01042 2.02254 D31 1.47458 -0.01588 0.00000 -0.02987 -0.02967 1.44491 D32 -1.25629 -0.01097 0.00000 0.00763 0.00806 -1.24823 D33 -0.35361 -0.00641 0.00000 0.00408 0.00464 -0.34897 D34 -3.08449 -0.00150 0.00000 0.04158 0.04238 -3.04211 D35 -2.99670 -0.00758 0.00000 -0.09894 -0.09979 -3.09649 D36 0.55560 -0.00268 0.00000 -0.06143 -0.06205 0.49356 D37 -1.47130 0.01612 0.00000 0.02561 0.02727 -1.44404 D38 0.27686 0.00843 0.00000 0.05802 0.05838 0.33524 D39 3.04322 0.00635 0.00000 0.04319 0.04402 3.08724 D40 1.25670 0.01142 0.00000 -0.02394 -0.02290 1.23380 D41 3.00486 0.00374 0.00000 0.00847 0.00822 3.01308 D42 -0.51197 0.00165 0.00000 -0.00636 -0.00614 -0.51811 Item Value Threshold Converged? Maximum Force 0.023458 0.000450 NO RMS Force 0.007750 0.000300 NO Maximum Displacement 0.207736 0.001800 NO RMS Displacement 0.067939 0.001200 NO Predicted change in Energy=-1.249965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720068 2.746988 -0.035976 2 6 0 1.394910 1.539174 0.125277 3 6 0 0.924003 0.424862 -0.584036 4 6 0 -0.773324 -0.119725 0.887503 5 6 0 -0.443248 0.915156 1.758904 6 6 0 -0.931906 2.197059 1.477543 7 1 0 1.049973 3.660539 0.450236 8 1 0 1.938218 1.393751 1.067238 9 1 0 0.481825 0.796787 2.333073 10 1 0 -1.780928 2.279928 0.805051 11 1 0 -0.759027 3.043621 2.135279 12 1 0 0.075411 2.879272 -0.900654 13 1 0 1.413887 -0.544450 -0.562000 14 1 0 0.316314 0.593274 -1.468266 15 1 0 -1.625868 -0.026561 0.221199 16 1 0 -0.460146 -1.143527 1.072490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392921 0.000000 3 C 2.394625 1.402344 0.000000 4 C 3.361707 2.834461 2.311476 0.000000 5 C 2.816116 2.537117 2.756652 1.392576 0.000000 6 C 2.306984 2.770470 3.291684 2.395993 1.400438 7 H 1.086192 2.173653 3.399292 4.219716 3.388133 8 H 2.128902 1.097097 2.166583 3.110526 2.525636 9 H 3.077732 2.501844 2.973781 2.122514 1.095190 10 H 2.679636 3.331179 3.561949 2.603920 2.135843 11 H 2.643872 3.308007 4.133419 3.400574 2.184430 12 H 1.086623 2.142306 2.616196 3.593305 3.346641 13 H 3.404651 2.194128 1.086296 2.658071 3.311495 14 H 2.617815 2.144172 1.086053 2.691714 3.330941 15 H 3.641720 3.403796 2.711831 1.086035 2.156376 16 H 4.213990 3.396370 2.668294 1.086495 2.170167 6 7 8 9 10 6 C 0.000000 7 H 2.669265 0.000000 8 H 3.008532 2.511573 0.000000 9 H 2.165947 3.474038 2.019848 0.000000 10 H 1.086256 3.169539 3.832245 3.107187 0.000000 11 H 1.085896 2.548026 3.337351 2.574315 1.843100 12 H 2.671314 1.839851 3.090214 3.867675 2.591261 13 H 4.144677 4.340390 2.585723 3.324020 4.478033 14 H 3.578822 3.691479 3.114501 3.810379 3.522953 15 H 2.646596 4.561500 3.928839 3.095204 2.384285 16 H 3.397961 5.074122 3.491412 2.498239 3.679135 11 12 13 14 15 11 H 0.000000 12 H 3.152806 0.000000 13 H 4.987095 3.691623 0.000000 14 H 4.488440 2.367701 1.822196 0.000000 15 H 3.720367 3.549193 3.181465 2.647746 0.000000 16 H 4.330249 4.512542 2.557822 3.174084 1.825163 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 -1.364941 0.975988 0.230202 2 6 0 -1.259074 -0.207402 -0.496854 3 6 0 -0.902569 -1.373325 0.196035 4 6 0 1.373896 -0.973309 0.220799 5 6 0 1.243612 0.209115 -0.503193 6 6 0 0.906704 1.376531 0.193126 7 1 0 -1.674203 1.909593 -0.230831 8 1 0 -1.024761 -0.116912 -1.564810 9 1 0 0.982329 0.109737 -1.562106 10 1 0 1.070812 1.391942 1.266803 11 1 0 0.835604 2.344809 -0.293241 12 1 0 -1.477333 0.923165 1.309706 13 1 0 -0.844852 -2.350599 -0.274756 14 1 0 -1.066866 -1.408330 1.269018 15 1 0 1.540009 -0.945567 1.293697 16 1 0 1.673494 -1.903423 -0.254176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4643206 3.6523269 2.3882780 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7911266208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.518243159 A.U. after 15 cycles Convg = 0.5044D-08 -V/T = 2.0101 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 0.003659218 -0.003803434 0.009348421 2 6 -0.003984790 0.001433938 -0.025854048 3 6 0.008230844 0.001651393 0.009571629 4 6 0.010676611 -0.002034821 0.004860900 5 6 -0.027581286 0.002505551 -0.005814047 6 6 0.011216568 -0.006534442 0.007531872 7 1 -0.000151201 -0.000839453 0.000999103 8 1 0.008868151 0.001397609 -0.013647696 9 1 -0.013424883 -0.000125636 0.009048534 10 1 -0.001293627 0.001378580 0.001224691 11 1 0.000731229 -0.000883279 0.000267120 12 1 0.001188518 0.001189696 -0.000967391 13 1 0.001502980 0.001102990 0.003323963 14 1 -0.000568100 0.000981099 -0.000663328 15 1 -0.001122231 0.001829884 0.000269859 16 1 0.002052000 0.000750325 0.000500418 ------------------------------------------------------------------- Cartesian Forces: Max 0.027581286 RMS 0.007497767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014553887 RMS 0.006145037 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 --- -0.08167 0.00303 0.00524 0.00737 0.00845 Eigenvalues --- 0.01629 0.01704 0.01796 0.01891 0.01948 Eigenvalues --- 0.02098 0.02139 0.02761 0.03081 0.04212 Eigenvalues --- 0.04874 0.05154 0.05225 0.05535 0.05806 Eigenvalues --- 0.06080 0.06329 0.06711 0.09578 0.10362 Eigenvalues --- 0.12261 0.14811 0.30795 0.31040 0.31476 Eigenvalues --- 0.34371 0.34484 0.34614 0.34734 0.34896 Eigenvalues --- 0.35144 0.35222 0.35333 0.35594 0.39034 Eigenvalues --- 0.42647 0.692781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64566 -0.54640 -0.16035 -0.15298 0.14532 R1 A16 D36 D42 A25 1 0.13382 -0.12620 -0.12020 -0.11620 0.11379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05332 0.13382 -0.00024 -0.08167 2 R2 -0.57606 -0.54640 -0.00912 0.00303 3 R3 0.00410 -0.00345 0.00638 0.00524 4 R4 0.00301 -0.00295 -0.00092 0.00737 5 R5 -0.05584 -0.15298 0.00985 0.00845 6 R6 0.00000 -0.00210 -0.00135 0.01629 7 R7 0.57626 0.64566 -0.00079 0.01704 8 R8 -0.00409 0.00048 0.00465 0.01796 9 R9 -0.00300 0.00234 0.00190 0.01891 10 R10 -0.05281 -0.16035 0.00126 0.01948 11 R11 -0.00300 0.00260 -0.00196 0.02098 12 R12 -0.00409 0.00051 -0.00065 0.02139 13 R13 0.05542 0.14532 -0.00794 0.02761 14 R14 0.00000 0.00033 0.00437 0.03081 15 R15 0.00301 -0.00331 0.00236 0.04212 16 R16 0.00410 -0.00396 0.00131 0.04874 17 A1 0.10605 0.08959 -0.00070 0.05154 18 A2 -0.02610 -0.01664 0.00145 0.05225 19 A3 -0.00986 -0.02686 -0.00155 0.05535 20 A4 0.03730 -0.01579 0.00308 0.05806 21 A5 0.00566 0.02545 0.00135 0.06080 22 A6 -0.01818 0.00731 0.00088 0.06329 23 A7 -0.00052 0.01459 -0.00335 0.06711 24 A8 -0.00984 -0.00890 -0.00005 0.09578 25 A9 0.01011 -0.00566 -0.00067 0.10362 26 A10 -0.10994 -0.10520 -0.00135 0.12261 27 A11 0.02888 0.02904 -0.00636 0.14811 28 A12 0.01499 0.02173 0.00604 0.30795 29 A13 -0.03321 0.00909 0.00470 0.31040 30 A14 -0.00518 -0.00340 0.00029 0.31476 31 A15 0.01909 -0.00802 -0.00060 0.34371 32 A16 -0.10555 -0.12620 -0.00045 0.34484 33 A17 -0.00435 0.00044 -0.00236 0.34614 34 A18 -0.03725 0.01896 0.00027 0.34734 35 A19 0.01274 0.03686 -0.00155 0.34896 36 A20 0.02474 0.01442 -0.00028 0.35144 37 A21 0.01911 -0.00906 0.00064 0.35222 38 A22 0.00054 0.01644 -0.00039 0.35333 39 A23 0.01011 -0.03228 0.00259 0.35594 40 A24 -0.01033 0.01825 -0.00111 0.39034 41 A25 0.10973 0.11379 -0.00176 0.42647 42 A26 0.00669 0.02617 0.05318 0.69278 43 A27 0.03445 -0.03141 0.000001000.00000 44 A28 -0.01347 -0.04349 0.000001000.00000 45 A29 -0.02610 -0.00792 0.000001000.00000 46 A30 -0.01848 0.00989 0.000001000.00000 47 D1 0.06316 0.07025 0.000001000.00000 48 D2 0.06105 0.07175 0.000001000.00000 49 D3 0.17170 0.10648 0.000001000.00000 50 D4 0.16959 0.10798 0.000001000.00000 51 D5 -0.00280 -0.00626 0.000001000.00000 52 D6 -0.00491 -0.00476 0.000001000.00000 53 D7 -0.00032 -0.01232 0.000001000.00000 54 D8 -0.01110 0.00315 0.000001000.00000 55 D9 -0.00041 -0.00530 0.000001000.00000 56 D10 0.00016 -0.00997 0.000001000.00000 57 D11 -0.01062 0.00551 0.000001000.00000 58 D12 0.00007 -0.00294 0.000001000.00000 59 D13 0.00996 -0.01947 0.000001000.00000 60 D14 -0.00082 -0.00399 0.000001000.00000 61 D15 0.00987 -0.01244 0.000001000.00000 62 D16 0.06419 0.05623 0.000001000.00000 63 D17 0.17349 0.11058 0.000001000.00000 64 D18 -0.00225 -0.00375 0.000001000.00000 65 D19 0.06094 0.05402 0.000001000.00000 66 D20 0.17025 0.10837 0.000001000.00000 67 D21 -0.00550 -0.00596 0.000001000.00000 68 D22 0.00099 -0.01050 0.000001000.00000 69 D23 -0.01061 -0.00124 0.000001000.00000 70 D24 -0.00090 -0.00588 0.000001000.00000 71 D25 0.00068 -0.00072 0.000001000.00000 72 D26 -0.01092 0.00853 0.000001000.00000 73 D27 -0.00121 0.00389 0.000001000.00000 74 D28 0.01225 -0.00768 0.000001000.00000 75 D29 0.00066 0.00157 0.000001000.00000 76 D30 0.01037 -0.00306 0.000001000.00000 77 D31 -0.06422 -0.05467 0.000001000.00000 78 D32 -0.06227 -0.06478 0.000001000.00000 79 D33 0.00327 0.01541 0.000001000.00000 80 D34 0.00521 0.00529 0.000001000.00000 81 D35 -0.17155 -0.11008 0.000001000.00000 82 D36 -0.16961 -0.12020 0.000001000.00000 83 D37 -0.06486 -0.07733 0.000001000.00000 84 D38 0.00151 0.00730 0.000001000.00000 85 D39 -0.17358 -0.11337 0.000001000.00000 86 D40 -0.06138 -0.08016 0.000001000.00000 87 D41 0.00500 0.00447 0.000001000.00000 88 D42 -0.17009 -0.11620 0.000001000.00000 RFO step: Lambda0=7.214144957D-07 Lambda=-1.73664265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06098187 RMS(Int)= 0.00256624 Iteration 2 RMS(Cart)= 0.00344488 RMS(Int)= 0.00070315 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00070309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 -0.00466 0.00000 0.01011 0.00964 2.64188 R2 4.35957 0.01330 0.00000 -0.17674 -0.17682 4.18275 R3 2.05261 -0.00031 0.00000 -0.00050 -0.00050 2.05211 R4 2.05342 0.00021 0.00000 0.00124 0.00124 2.05466 R5 2.65005 -0.01176 0.00000 -0.01706 -0.01743 2.63261 R6 2.07321 -0.00751 0.00000 0.00175 0.00175 2.07496 R7 4.36806 0.01263 0.00000 -0.15129 -0.15121 4.21684 R8 2.05280 -0.00024 0.00000 0.00030 0.00030 2.05310 R9 2.05234 0.00101 0.00000 0.00268 0.00268 2.05503 R10 2.63159 -0.00515 0.00000 0.00725 0.00765 2.63924 R11 2.05231 0.00087 0.00000 0.00206 0.00206 2.05437 R12 2.05318 -0.00003 0.00000 0.00010 0.00010 2.05328 R13 2.64644 -0.01063 0.00000 -0.00399 -0.00355 2.64290 R14 2.06961 -0.00658 0.00000 0.00601 0.00601 2.07562 R15 2.05273 0.00036 0.00000 0.00140 0.00140 2.05413 R16 2.05205 -0.00041 0.00000 0.00049 0.00049 2.05253 A1 1.63512 0.00843 0.00000 0.08118 0.08105 1.71617 A2 2.12977 -0.00081 0.00000 -0.00215 -0.00379 2.12598 A3 2.07728 -0.00092 0.00000 -0.01850 -0.01871 2.05857 A4 1.69543 0.00277 0.00000 -0.00327 -0.00331 1.69212 A5 1.69739 -0.00861 0.00000 -0.01652 -0.01610 1.68129 A6 2.01973 0.00062 0.00000 -0.00228 -0.00282 2.01690 A7 2.05756 0.01138 0.00000 -0.01504 -0.01510 2.04246 A8 2.04234 -0.00418 0.00000 0.00946 0.00787 2.05021 A9 2.08892 -0.00788 0.00000 -0.02528 -0.02635 2.06257 A10 1.68281 0.00537 0.00000 0.03424 0.03429 1.71710 A11 2.14998 -0.00330 0.00000 -0.02121 -0.02185 2.12813 A12 2.06745 0.00067 0.00000 0.00375 0.00449 2.07194 A13 1.67901 0.00553 0.00000 0.00782 0.00821 1.68722 A14 1.71528 -0.00978 0.00000 -0.04118 -0.04112 1.67416 A15 1.99020 0.00187 0.00000 0.01565 0.01562 2.00582 A16 1.62005 0.00859 0.00000 0.09644 0.09760 1.71765 A17 1.73721 -0.00947 0.00000 -0.06646 -0.06618 1.67102 A18 1.68982 0.00273 0.00000 -0.01819 -0.01947 1.67035 A19 2.10160 -0.00238 0.00000 -0.01624 -0.01502 2.08657 A20 2.12398 -0.00048 0.00000 -0.00133 -0.00163 2.12235 A21 1.99497 0.00195 0.00000 0.01096 0.00978 2.00475 A22 2.06215 0.01197 0.00000 -0.03023 -0.03187 2.03027 A23 2.03526 -0.00426 0.00000 0.01698 0.01547 2.05074 A24 2.09323 -0.00839 0.00000 -0.02202 -0.02250 2.07073 A25 1.67111 0.00520 0.00000 0.05873 0.05990 1.73101 A26 1.70655 -0.00942 0.00000 -0.03764 -0.03788 1.66867 A27 1.66849 0.00615 0.00000 0.03189 0.03157 1.70006 A28 2.05662 0.00149 0.00000 0.00247 0.00231 2.05894 A29 2.13692 -0.00246 0.00000 -0.01493 -0.01684 2.12008 A30 2.02634 0.00003 0.00000 -0.00878 -0.00868 2.01766 D1 1.42505 -0.01247 0.00000 -0.08854 -0.08928 1.33576 D2 -1.26285 -0.00881 0.00000 -0.01240 -0.01253 -1.27538 D3 -3.09902 -0.00383 0.00000 -0.04015 -0.04065 -3.13967 D4 0.49628 -0.00018 0.00000 0.03600 0.03609 0.53237 D5 -0.32716 -0.00722 0.00000 -0.11310 -0.11314 -0.44030 D6 -3.01505 -0.00357 0.00000 -0.03695 -0.03639 -3.05144 D7 -0.03022 0.00152 0.00000 0.01879 0.01761 -0.01261 D8 -2.11014 0.00069 0.00000 0.01097 0.01094 -2.09919 D9 2.12476 0.00111 0.00000 0.02026 0.02095 2.14572 D10 -2.17579 0.00030 0.00000 0.00600 0.00461 -2.17118 D11 2.02748 -0.00053 0.00000 -0.00182 -0.00207 2.02542 D12 -0.02080 -0.00011 0.00000 0.00747 0.00795 -0.01286 D13 2.06213 0.00087 0.00000 0.01243 0.01137 2.07350 D14 -0.01778 0.00003 0.00000 0.00461 0.00469 -0.01309 D15 -2.06607 0.00045 0.00000 0.01390 0.01471 -2.05136 D16 -1.42218 0.01406 0.00000 0.10649 0.10586 -1.31632 D17 3.08535 0.00442 0.00000 0.07858 0.07845 -3.11939 D18 0.37634 0.00598 0.00000 0.07946 0.07913 0.45547 D19 1.25326 0.01148 0.00000 0.03760 0.03772 1.29099 D20 -0.52240 0.00184 0.00000 0.00969 0.01031 -0.51209 D21 3.05179 0.00340 0.00000 0.01057 0.01099 3.06277 D22 -0.02910 0.00187 0.00000 0.00525 0.00634 -0.02275 D23 2.09115 -0.00013 0.00000 -0.00019 -0.00097 2.09018 D24 -2.16520 0.00051 0.00000 -0.00762 -0.00727 -2.17247 D25 2.14365 0.00077 0.00000 -0.00774 -0.00663 2.13702 D26 -2.01928 -0.00123 0.00000 -0.01318 -0.01394 -2.03323 D27 0.00755 -0.00059 0.00000 -0.02062 -0.02024 -0.01270 D28 -2.12454 0.00203 0.00000 0.00221 0.00334 -2.12120 D29 -0.00429 0.00002 0.00000 -0.00323 -0.00398 -0.00827 D30 2.02254 0.00066 0.00000 -0.01066 -0.01027 2.01226 D31 1.44491 -0.01274 0.00000 -0.11790 -0.11766 1.32725 D32 -1.24823 -0.00891 0.00000 -0.03216 -0.03161 -1.27984 D33 -0.34897 -0.00645 0.00000 -0.09602 -0.09608 -0.44505 D34 -3.04211 -0.00262 0.00000 -0.01027 -0.01003 -3.05214 D35 -3.09649 -0.00412 0.00000 -0.07843 -0.07813 3.10856 D36 0.49356 -0.00029 0.00000 0.00732 0.00791 0.50147 D37 -1.44404 0.01455 0.00000 0.13007 0.12888 -1.31515 D38 0.33524 0.00694 0.00000 0.12022 0.11961 0.45485 D39 3.08724 0.00423 0.00000 0.05587 0.05523 -3.14071 D40 1.23380 0.01193 0.00000 0.05153 0.05178 1.28558 D41 3.01308 0.00431 0.00000 0.04169 0.04250 3.05558 D42 -0.51811 0.00160 0.00000 -0.02266 -0.02187 -0.53998 Item Value Threshold Converged? Maximum Force 0.014554 0.000450 NO RMS Force 0.006145 0.000300 NO Maximum Displacement 0.218939 0.001800 NO RMS Displacement 0.060860 0.001200 NO Predicted change in Energy=-9.430831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680158 2.715199 -0.000119 2 6 0 1.417946 1.530459 0.080711 3 6 0 0.900778 0.416577 -0.576999 4 6 0 -0.724898 -0.087575 0.866057 5 6 0 -0.483954 0.918016 1.804827 6 6 0 -0.905978 2.205226 1.457037 7 1 0 1.011950 3.630125 0.481613 8 1 0 2.014696 1.366310 0.987684 9 1 0 0.399092 0.809486 2.448931 10 1 0 -1.729961 2.299096 0.754325 11 1 0 -0.759740 3.049600 2.124403 12 1 0 0.020372 2.847352 -0.854166 13 1 0 1.397839 -0.549112 -0.549564 14 1 0 0.247424 0.571586 -1.432394 15 1 0 -1.539990 0.026148 0.155753 16 1 0 -0.405572 -1.112347 1.034762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398025 0.000000 3 C 2.380153 1.393118 0.000000 4 C 3.252689 2.797603 2.231458 0.000000 5 C 2.800509 2.639107 2.800360 1.396623 0.000000 6 C 2.213415 2.783919 3.255908 2.374655 1.398561 7 H 1.085929 2.175811 3.385249 4.121375 3.368109 8 H 2.139217 1.098024 2.142671 3.103861 2.666822 9 H 3.115860 2.677000 3.092300 2.138589 1.098371 10 H 2.559493 3.309664 3.498155 2.592071 2.136227 11 H 2.588190 3.350639 4.121614 3.380313 2.172978 12 H 1.087280 2.135747 2.600116 3.482584 3.323691 13 H 3.387135 2.173077 1.086452 2.592878 3.352129 14 H 2.614143 2.139870 1.087474 2.581236 3.336843 15 H 3.490609 3.319332 2.578121 1.087124 2.151763 16 H 4.110948 3.349604 2.577194 1.086548 2.172905 6 7 8 9 10 6 C 0.000000 7 H 2.580744 0.000000 8 H 3.074802 2.527146 0.000000 9 H 2.152940 3.493127 2.248437 0.000000 10 H 1.086997 3.060080 3.866135 3.102175 0.000000 11 H 1.086153 2.484885 3.438472 2.542895 1.838940 12 H 2.571403 1.838550 3.092447 3.899586 2.439569 13 H 4.113441 4.321835 2.532288 3.440095 4.426686 14 H 3.513962 3.688168 3.100260 3.891565 3.417028 15 H 2.616046 4.428006 3.888950 3.103599 2.358108 16 H 3.381569 4.980600 3.464628 2.518094 3.670230 11 12 13 14 15 11 H 0.000000 12 H 3.085669 0.000000 13 H 4.975537 3.677793 0.000000 14 H 4.450363 2.359027 1.832705 0.000000 15 H 3.691292 3.378440 3.075587 2.452460 0.000000 16 H 4.316775 4.407799 2.465687 3.057595 1.831865 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 -1.109209 1.189234 0.214839 2 6 0 -1.315200 0.002677 -0.495177 3 6 0 -1.115849 -1.190828 0.195173 4 6 0 1.115463 -1.183697 0.219650 5 6 0 1.323902 -0.001987 -0.494961 6 6 0 1.104164 1.190860 0.201317 7 1 0 -1.244168 2.163048 -0.246370 8 1 0 -1.114526 0.017021 -1.574612 9 1 0 1.133553 -0.023071 -1.576507 10 1 0 1.217003 1.178326 1.282369 11 1 0 1.240562 2.158086 -0.273656 12 1 0 -1.222476 1.162403 1.295871 13 1 0 -1.233708 -2.158608 -0.284295 14 1 0 -1.239899 -1.196472 1.275533 15 1 0 1.212356 -1.179692 1.302441 16 1 0 1.231679 -2.158591 -0.245821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5059787 3.7232470 2.4292987 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9400071658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526972233 A.U. after 15 cycles Convg = 0.8816D-08 -V/T = 2.0101 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 0.004241715 -0.001493624 0.008917073 2 6 -0.009165403 0.003687246 -0.012843211 3 6 0.006320792 -0.003506002 0.006019076 4 6 0.009400912 -0.003882916 0.007766803 5 6 -0.014430963 -0.000494775 -0.014027956 6 6 0.008962955 0.000407569 0.006697211 7 1 0.001097524 -0.000055459 -0.000412891 8 1 0.006754403 0.002933022 -0.011966202 9 1 -0.013060865 -0.001456908 0.005477751 10 1 -0.001362680 0.001166218 0.001842410 11 1 -0.000483663 -0.000111550 0.000523467 12 1 0.001211606 0.002163295 -0.000622685 13 1 0.001226155 0.000754898 0.000261901 14 1 0.001213924 -0.000155135 -0.000774071 15 1 -0.001185077 -0.000017222 0.001598619 16 1 -0.000741336 0.000061343 0.001542706 ------------------------------------------------------------------- Cartesian Forces: Max 0.014430963 RMS 0.005721812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014169051 RMS 0.004594020 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 --- -0.08182 0.00456 0.00635 0.00675 0.00830 Eigenvalues --- 0.01618 0.01682 0.01748 0.01863 0.01944 Eigenvalues --- 0.02088 0.02129 0.03001 0.03213 0.04278 Eigenvalues --- 0.04823 0.05165 0.05227 0.05544 0.05732 Eigenvalues --- 0.06057 0.06284 0.06779 0.09183 0.10087 Eigenvalues --- 0.12105 0.14591 0.30557 0.30878 0.31466 Eigenvalues --- 0.34371 0.34481 0.34614 0.34731 0.34894 Eigenvalues --- 0.35142 0.35224 0.35325 0.35598 0.38982 Eigenvalues --- 0.42639 0.680061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62938 -0.56822 -0.16112 -0.15137 0.14518 R1 D36 A16 D42 D35 1 0.13605 -0.11884 -0.11785 -0.11776 -0.11640 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05443 0.13605 0.00263 -0.08182 2 R2 -0.57424 -0.56822 0.00160 0.00456 3 R3 0.00418 -0.00338 -0.00611 0.00635 4 R4 0.00308 -0.00283 0.00539 0.00675 5 R5 -0.05395 -0.15137 -0.00824 0.00830 6 R6 -0.00007 -0.00190 -0.00104 0.01618 7 R7 0.57987 0.62938 -0.00049 0.01682 8 R8 -0.00401 0.00055 0.00251 0.01748 9 R9 -0.00294 0.00241 -0.00088 0.01863 10 R10 -0.05402 -0.16112 -0.00009 0.01944 11 R11 -0.00294 0.00262 -0.00094 0.02088 12 R12 -0.00401 0.00057 0.00007 0.02129 13 R13 0.05461 0.14518 -0.00018 0.03001 14 R14 -0.00008 0.00068 -0.00621 0.03213 15 R15 0.00308 -0.00323 0.00091 0.04278 16 R16 0.00418 -0.00379 -0.00053 0.04823 17 A1 0.10521 0.09524 0.00053 0.05165 18 A2 -0.03230 -0.01995 0.00046 0.05227 19 A3 -0.01381 -0.03172 -0.00037 0.05544 20 A4 0.03790 -0.01335 0.00157 0.05732 21 A5 0.00856 0.02645 0.00022 0.06057 22 A6 -0.01991 0.00479 0.00089 0.06284 23 A7 0.00191 0.01466 -0.00078 0.06779 24 A8 -0.00979 -0.00902 -0.00002 0.09183 25 A9 0.00955 -0.00843 0.00083 0.10087 26 A10 -0.10964 -0.09723 0.00008 0.12105 27 A11 0.03094 0.02826 0.00200 0.14591 28 A12 0.01356 0.01990 -0.00327 0.30557 29 A13 -0.03535 0.00636 0.00406 0.30878 30 A14 -0.00400 -0.00713 0.00027 0.31466 31 A15 0.01903 -0.00626 0.00039 0.34371 32 A16 -0.10950 -0.11785 -0.00050 0.34481 33 A17 -0.00272 -0.00654 0.00168 0.34614 34 A18 -0.03587 0.01855 -0.00014 0.34731 35 A19 0.01240 0.03469 0.00011 0.34894 36 A20 0.02947 0.01613 0.00015 0.35142 37 A21 0.01817 -0.00742 -0.00068 0.35224 38 A22 0.00039 0.01315 0.00022 0.35325 39 A23 0.01029 -0.03053 -0.00182 0.35598 40 A24 -0.00905 0.01592 -0.00076 0.38982 41 A25 0.10548 0.11471 0.00753 0.42639 42 A26 0.00874 0.02474 0.03954 0.68006 43 A27 0.03800 -0.02486 0.000001000.00000 44 A28 -0.01428 -0.04429 0.000001000.00000 45 A29 -0.03363 -0.01326 0.000001000.00000 46 A30 -0.02011 0.00633 0.000001000.00000 47 D1 0.06731 0.06061 0.000001000.00000 48 D2 0.06118 0.06848 0.000001000.00000 49 D3 0.17449 0.10254 0.000001000.00000 50 D4 0.16836 0.11042 0.000001000.00000 51 D5 0.00074 -0.01638 0.000001000.00000 52 D6 -0.00539 -0.00851 0.000001000.00000 53 D7 -0.00083 -0.01192 0.000001000.00000 54 D8 -0.00975 0.00442 0.000001000.00000 55 D9 0.00246 -0.00251 0.000001000.00000 56 D10 -0.00267 -0.01099 0.000001000.00000 57 D11 -0.01159 0.00535 0.000001000.00000 58 D12 0.00061 -0.00159 0.000001000.00000 59 D13 0.00903 -0.01852 0.000001000.00000 60 D14 0.00010 -0.00217 0.000001000.00000 61 D15 0.01231 -0.00911 0.000001000.00000 62 D16 0.06080 0.06534 0.000001000.00000 63 D17 0.16856 0.11483 0.000001000.00000 64 D18 -0.00491 0.00494 0.000001000.00000 65 D19 0.06095 0.05730 0.000001000.00000 66 D20 0.16871 0.10678 0.000001000.00000 67 D21 -0.00476 -0.00310 0.000001000.00000 68 D22 0.00099 -0.01034 0.000001000.00000 69 D23 -0.00947 -0.00041 0.000001000.00000 70 D24 0.00286 -0.00604 0.000001000.00000 71 D25 -0.00211 -0.00262 0.000001000.00000 72 D26 -0.01257 0.00731 0.000001000.00000 73 D27 -0.00024 0.00168 0.000001000.00000 74 D28 0.01050 -0.00920 0.000001000.00000 75 D29 0.00005 0.00072 0.000001000.00000 76 D30 0.01237 -0.00490 0.000001000.00000 77 D31 -0.06108 -0.06549 0.000001000.00000 78 D32 -0.06123 -0.06793 0.000001000.00000 79 D33 0.00550 0.00473 0.000001000.00000 80 D34 0.00535 0.00230 0.000001000.00000 81 D35 -0.16841 -0.11640 0.000001000.00000 82 D36 -0.16856 -0.11884 0.000001000.00000 83 D37 -0.06783 -0.06266 0.000001000.00000 84 D38 -0.00095 0.01998 0.000001000.00000 85 D39 -0.17426 -0.10546 0.000001000.00000 86 D40 -0.06149 -0.07496 0.000001000.00000 87 D41 0.00538 0.00768 0.000001000.00000 88 D42 -0.16792 -0.11776 0.000001000.00000 RFO step: Lambda0=8.475102669D-05 Lambda=-1.12118276D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.05214492 RMS(Int)= 0.00214626 Iteration 2 RMS(Cart)= 0.00271961 RMS(Int)= 0.00095580 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00095579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64188 -0.00217 0.00000 -0.00890 -0.00935 2.63254 R2 4.18275 0.00778 0.00000 -0.16201 -0.16186 4.02088 R3 2.05211 0.00010 0.00000 0.00166 0.00166 2.05377 R4 2.05466 0.00002 0.00000 0.00213 0.00213 2.05679 R5 2.63261 -0.00190 0.00000 0.01746 0.01756 2.65017 R6 2.07496 -0.00665 0.00000 -0.00294 -0.00294 2.07203 R7 4.21684 0.00998 0.00000 -0.19040 -0.19053 4.02632 R8 2.05310 -0.00010 0.00000 0.00036 0.00036 2.05345 R9 2.05503 -0.00014 0.00000 0.00088 0.00088 2.05591 R10 2.63924 -0.00456 0.00000 0.00251 0.00234 2.64157 R11 2.05437 -0.00016 0.00000 0.00114 0.00114 2.05551 R12 2.05328 -0.00004 0.00000 0.00105 0.00105 2.05433 R13 2.64290 -0.00190 0.00000 0.01265 0.01313 2.65603 R14 2.07562 -0.00714 0.00000 0.00204 0.00204 2.07766 R15 2.05413 -0.00006 0.00000 0.00118 0.00118 2.05531 R16 2.05253 0.00017 0.00000 0.00117 0.00117 2.05370 A1 1.71617 0.00353 0.00000 0.02118 0.01897 1.73514 A2 2.12598 -0.00160 0.00000 -0.02148 -0.02260 2.10338 A3 2.05857 0.00069 0.00000 0.00023 -0.00046 2.05811 A4 1.69212 0.00464 0.00000 0.04239 0.04365 1.73577 A5 1.68129 -0.00577 0.00000 0.01977 0.02045 1.70174 A6 2.01690 -0.00026 0.00000 -0.01433 -0.01596 2.00094 A7 2.04246 0.01300 0.00000 0.02113 0.02100 2.06346 A8 2.05021 -0.00554 0.00000 -0.03162 -0.03211 2.01810 A9 2.06257 -0.00682 0.00000 -0.00788 -0.00806 2.05452 A10 1.71710 0.00278 0.00000 0.06439 0.06281 1.77992 A11 2.12813 -0.00164 0.00000 -0.01518 -0.01700 2.11113 A12 2.07194 0.00033 0.00000 -0.01475 -0.01465 2.05728 A13 1.68722 0.00483 0.00000 0.01092 0.01249 1.69971 A14 1.67416 -0.00562 0.00000 -0.01165 -0.01132 1.66284 A15 2.00582 0.00037 0.00000 0.00241 0.00177 2.00759 A16 1.71765 0.00296 0.00000 0.05215 0.05015 1.76780 A17 1.67102 -0.00538 0.00000 -0.02805 -0.02673 1.64430 A18 1.67035 0.00517 0.00000 0.04700 0.04805 1.71840 A19 2.08657 -0.00094 0.00000 -0.01648 -0.01704 2.06953 A20 2.12235 -0.00075 0.00000 -0.01785 -0.01975 2.10260 A21 2.00475 0.00052 0.00000 0.00546 0.00497 2.00971 A22 2.03027 0.01417 0.00000 0.00809 0.00604 2.03632 A23 2.05074 -0.00597 0.00000 -0.02136 -0.02096 2.02978 A24 2.07073 -0.00741 0.00000 -0.00672 -0.00615 2.06458 A25 1.73101 0.00291 0.00000 0.08529 0.08406 1.81507 A26 1.66867 -0.00527 0.00000 -0.01471 -0.01395 1.65473 A27 1.70006 0.00447 0.00000 0.02624 0.02669 1.72675 A28 2.05894 0.00042 0.00000 -0.02013 -0.02122 2.03772 A29 2.12008 -0.00107 0.00000 -0.00987 -0.01327 2.10682 A30 2.01766 -0.00041 0.00000 -0.01403 -0.01510 2.00256 D1 1.33576 -0.00926 0.00000 -0.08676 -0.08681 1.24896 D2 -1.27538 -0.00839 0.00000 -0.04957 -0.04925 -1.32463 D3 -3.13967 -0.00173 0.00000 -0.02746 -0.02852 3.11499 D4 0.53237 -0.00086 0.00000 0.00972 0.00904 0.54140 D5 -0.44030 -0.00476 0.00000 -0.12190 -0.12152 -0.56181 D6 -3.05144 -0.00389 0.00000 -0.08472 -0.08396 -3.13540 D7 -0.01261 -0.00030 0.00000 -0.01716 -0.01795 -0.03056 D8 -2.09919 -0.00006 0.00000 -0.01025 -0.01026 -2.10946 D9 2.14572 0.00060 0.00000 0.00238 0.00346 2.14918 D10 -2.17118 -0.00069 0.00000 -0.01090 -0.01181 -2.18299 D11 2.02542 -0.00045 0.00000 -0.00399 -0.00412 2.02130 D12 -0.01286 0.00021 0.00000 0.00864 0.00961 -0.00325 D13 2.07350 -0.00017 0.00000 -0.00790 -0.00898 2.06452 D14 -0.01309 0.00007 0.00000 -0.00099 -0.00129 -0.01438 D15 -2.05136 0.00073 0.00000 0.01164 0.01243 -2.03893 D16 -1.31632 0.00892 0.00000 0.07912 0.08043 -1.23588 D17 -3.11939 0.00166 0.00000 0.02690 0.02833 -3.09106 D18 0.45547 0.00407 0.00000 0.09955 0.09976 0.55523 D19 1.29099 0.00850 0.00000 0.03437 0.03489 1.32588 D20 -0.51209 0.00124 0.00000 -0.01784 -0.01721 -0.52930 D21 3.06277 0.00365 0.00000 0.05481 0.05421 3.11699 D22 -0.02275 0.00086 0.00000 -0.01886 -0.01738 -0.04013 D23 2.09018 -0.00075 0.00000 -0.03164 -0.03156 2.05862 D24 -2.17247 -0.00026 0.00000 -0.02305 -0.02375 -2.19623 D25 2.13702 0.00106 0.00000 -0.01645 -0.01464 2.12238 D26 -2.03323 -0.00056 0.00000 -0.02923 -0.02882 -2.06205 D27 -0.01270 -0.00006 0.00000 -0.02064 -0.02101 -0.03371 D28 -2.12120 0.00125 0.00000 -0.01421 -0.01281 -2.13401 D29 -0.00827 -0.00036 0.00000 -0.02699 -0.02699 -0.03526 D30 2.01226 0.00013 0.00000 -0.01840 -0.01919 1.99308 D31 1.32725 -0.00931 0.00000 -0.11705 -0.11696 1.21029 D32 -1.27984 -0.00852 0.00000 -0.07800 -0.07772 -1.35757 D33 -0.44505 -0.00451 0.00000 -0.11130 -0.11068 -0.55573 D34 -3.05214 -0.00372 0.00000 -0.07225 -0.07145 -3.12359 D35 3.10856 -0.00132 0.00000 -0.03088 -0.03176 3.07680 D36 0.50147 -0.00053 0.00000 0.00817 0.00747 0.50894 D37 -1.31515 0.00867 0.00000 0.11570 0.11665 -1.19851 D38 0.45485 0.00432 0.00000 0.14208 0.14172 0.59657 D39 -3.14071 0.00162 0.00000 0.02944 0.03060 -3.11012 D40 1.28558 0.00844 0.00000 0.07161 0.07201 1.35759 D41 3.05558 0.00409 0.00000 0.09798 0.09709 -3.13052 D42 -0.53998 0.00139 0.00000 -0.01465 -0.01404 -0.55402 Item Value Threshold Converged? Maximum Force 0.014169 0.000450 NO RMS Force 0.004594 0.000300 NO Maximum Displacement 0.180873 0.001800 NO RMS Displacement 0.051796 0.001200 NO Predicted change in Energy=-6.534653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649900 2.727014 0.013924 2 6 0 1.405260 1.556869 0.043258 3 6 0 0.861859 0.401851 -0.537608 4 6 0 -0.689621 -0.095738 0.835318 5 6 0 -0.522698 0.894695 1.807528 6 6 0 -0.849618 2.209017 1.431841 7 1 0 1.024400 3.637288 0.474692 8 1 0 2.051016 1.431093 0.920428 9 1 0 0.303378 0.745897 2.517634 10 1 0 -1.677501 2.327904 0.736569 11 1 0 -0.717167 3.034108 2.126644 12 1 0 -0.008892 2.887154 -0.837535 13 1 0 1.392058 -0.545865 -0.498730 14 1 0 0.202000 0.525272 -1.393741 15 1 0 -1.485244 0.022764 0.103134 16 1 0 -0.398968 -1.123176 1.039505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393079 0.000000 3 C 2.399062 1.402411 0.000000 4 C 3.230625 2.783342 2.130636 0.000000 5 C 2.819467 2.695949 2.767590 1.397860 0.000000 6 C 2.127761 2.727257 3.173914 2.386070 1.405510 7 H 1.086809 2.158548 3.393998 4.123518 3.419324 8 H 2.112886 1.096471 2.144598 3.138399 2.774649 9 H 3.211459 2.827429 3.124864 2.127107 1.099452 10 H 2.469474 3.252474 3.432427 2.619103 2.129462 11 H 2.535107 3.320757 4.064522 3.385885 2.171806 12 H 1.088409 2.131966 2.650452 3.487044 3.351156 13 H 3.394901 2.171501 1.086641 2.513103 3.325707 14 H 2.651378 2.139391 1.087938 2.479787 3.302995 15 H 3.446704 3.272931 2.462346 1.087728 2.142829 16 H 4.120183 3.380886 2.530351 1.087106 2.162630 6 7 8 9 10 6 C 0.000000 7 H 2.543234 0.000000 8 H 3.046373 2.473847 0.000000 9 H 2.156169 3.612980 2.464711 0.000000 10 H 1.087624 3.013857 3.839260 3.098196 0.000000 11 H 1.086771 2.475041 3.418692 2.535803 1.831194 12 H 2.513317 1.830937 3.074698 3.992450 2.361106 13 H 4.042473 4.310625 2.521229 3.457213 4.382546 14 H 3.453232 3.721831 3.097539 3.918904 3.364555 15 H 2.636131 4.416011 3.893134 3.090615 2.398307 16 H 3.385339 5.000700 3.541312 2.484268 3.692745 11 12 13 14 15 11 H 0.000000 12 H 3.051165 0.000000 13 H 4.915041 3.723314 0.000000 14 H 4.419529 2.435637 1.834289 0.000000 15 H 3.708468 3.356964 2.994068 2.310830 0.000000 16 H 4.308843 4.445018 2.430479 2.999871 1.835746 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 -1.342519 0.911023 0.209076 2 6 0 -1.296458 -0.299997 -0.477929 3 6 0 -0.742269 -1.411460 0.173440 4 6 0 1.327376 -0.907869 0.224199 5 6 0 1.329429 0.310397 -0.461247 6 6 0 0.727870 1.401398 0.189369 7 1 0 -1.741477 1.801813 -0.268921 8 1 0 -1.160131 -0.224660 -1.563281 9 1 0 1.257847 0.252979 -1.556863 10 1 0 0.823012 1.438843 1.272176 11 1 0 0.666837 2.372020 -0.295645 12 1 0 -1.470827 0.879533 1.289437 13 1 0 -0.641422 -2.365531 -0.336821 14 1 0 -0.855782 -1.476895 1.253460 15 1 0 1.379514 -0.893689 1.310584 16 1 0 1.721863 -1.805365 -0.245567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5073381 3.8310073 2.4543937 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9288292919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757706. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532859603 A.U. after 14 cycles Convg = 0.7264D-08 -V/T = 2.0100 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 0.002294653 0.001544738 0.003579424 2 6 -0.006254149 -0.005555466 -0.007716558 3 6 0.007996256 0.001985167 0.005204448 4 6 0.004825037 -0.001872436 0.005926895 5 6 -0.004420867 0.004793182 -0.010801615 6 6 0.001758985 -0.002875995 0.008729251 7 1 0.000286637 0.000087576 -0.000030266 8 1 0.005869962 0.000370288 -0.009714486 9 1 -0.011276626 0.000289805 0.003216007 10 1 -0.000827979 0.001716326 0.000921342 11 1 -0.000561495 -0.000255841 0.000805709 12 1 -0.000144105 0.001354657 0.000325924 13 1 0.001681224 0.001024886 -0.001304757 14 1 0.001729880 -0.000753609 -0.001197465 15 1 -0.001307609 -0.001548750 0.001613253 16 1 -0.001649804 -0.000304529 0.000442893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011276626 RMS 0.004203273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009678332 RMS 0.003439760 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 --- -0.08157 0.00358 0.00590 0.00747 0.01033 Eigenvalues --- 0.01608 0.01666 0.01767 0.01859 0.01930 Eigenvalues --- 0.02070 0.02161 0.02999 0.03142 0.04347 Eigenvalues --- 0.04764 0.05178 0.05216 0.05518 0.05698 Eigenvalues --- 0.06003 0.06359 0.06890 0.09049 0.10015 Eigenvalues --- 0.11936 0.14216 0.30347 0.30717 0.31465 Eigenvalues --- 0.34373 0.34482 0.34652 0.34730 0.34894 Eigenvalues --- 0.35142 0.35222 0.35319 0.35637 0.38968 Eigenvalues --- 0.42408 0.665341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61806 -0.58550 -0.16044 -0.15040 0.14818 R1 A25 D42 D36 D35 1 0.13367 0.12175 -0.11760 -0.11592 -0.11544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05230 0.13367 0.00265 -0.08157 2 R2 -0.57760 -0.58550 0.00485 0.00358 3 R3 0.00414 -0.00323 -0.00232 0.00590 4 R4 0.00304 -0.00267 0.00033 0.00747 5 R5 -0.05439 -0.15040 0.00737 0.01033 6 R6 -0.00003 -0.00179 0.00094 0.01608 7 R7 0.58173 0.61806 0.00009 0.01666 8 R8 -0.00405 0.00063 -0.00041 0.01767 9 R9 -0.00298 0.00249 -0.00055 0.01859 10 R10 -0.05299 -0.16044 0.00012 0.01930 11 R11 -0.00298 0.00276 -0.00030 0.02070 12 R12 -0.00406 0.00069 -0.00048 0.02161 13 R13 0.05548 0.14818 -0.00118 0.02999 14 R14 -0.00005 0.00132 0.00318 0.03142 15 R15 0.00304 -0.00315 -0.00051 0.04347 16 R16 0.00414 -0.00373 -0.00005 0.04764 17 A1 0.10419 0.09107 0.00019 0.05178 18 A2 -0.03815 -0.02536 -0.00104 0.05216 19 A3 -0.01811 -0.03527 -0.00021 0.05518 20 A4 0.04161 -0.00438 0.00012 0.05698 21 A5 0.00679 0.02861 0.00095 0.06003 22 A6 -0.02365 0.00048 -0.00152 0.06359 23 A7 0.00031 0.01448 0.00250 0.06890 24 A8 -0.00818 -0.01073 -0.00025 0.09049 25 A9 0.00853 -0.00882 -0.00233 0.10015 26 A10 -0.11016 -0.09214 0.00084 0.11936 27 A11 0.03694 0.03022 -0.00233 0.14216 28 A12 0.01771 0.02133 -0.00375 0.30347 29 A13 -0.03778 0.00406 0.00186 0.30717 30 A14 -0.00446 -0.00738 0.00130 0.31465 31 A15 0.02119 -0.00427 -0.00064 0.34373 32 A16 -0.10785 -0.11346 -0.00074 0.34482 33 A17 -0.00313 -0.00763 -0.00338 0.34652 34 A18 -0.04075 0.01814 0.00062 0.34730 35 A19 0.01401 0.03394 -0.00110 0.34894 36 A20 0.03852 0.02081 -0.00012 0.35142 37 A21 0.02075 -0.00455 -0.00059 0.35222 38 A22 0.00086 0.01284 0.00078 0.35319 39 A23 0.00796 -0.03284 0.00350 0.35637 40 A24 -0.00746 0.01694 -0.00037 0.38968 41 A25 0.10863 0.12175 0.00583 0.42408 42 A26 0.00701 0.02439 0.02889 0.66534 43 A27 0.03882 -0.02103 0.000001000.00000 44 A28 -0.01913 -0.05083 0.000001000.00000 45 A29 -0.04362 -0.02066 0.000001000.00000 46 A30 -0.02321 0.00206 0.000001000.00000 47 D1 0.06320 0.05070 0.000001000.00000 48 D2 0.05932 0.06265 0.000001000.00000 49 D3 0.16967 0.09715 0.000001000.00000 50 D4 0.16579 0.10910 0.000001000.00000 51 D5 -0.00038 -0.02559 0.000001000.00000 52 D6 -0.00426 -0.01364 0.000001000.00000 53 D7 -0.00156 -0.01362 0.000001000.00000 54 D8 -0.00920 0.00339 0.000001000.00000 55 D9 0.00651 -0.00041 0.000001000.00000 56 D10 -0.00607 -0.01348 0.000001000.00000 57 D11 -0.01371 0.00353 0.000001000.00000 58 D12 0.00199 -0.00027 0.000001000.00000 59 D13 0.00720 -0.02018 0.000001000.00000 60 D14 -0.00044 -0.00317 0.000001000.00000 61 D15 0.01526 -0.00697 0.000001000.00000 62 D16 0.06060 0.06898 0.000001000.00000 63 D17 0.16817 0.11530 0.000001000.00000 64 D18 -0.00366 0.01312 0.000001000.00000 65 D19 0.05908 0.05638 0.000001000.00000 66 D20 0.16666 0.10270 0.000001000.00000 67 D21 -0.00517 0.00052 0.000001000.00000 68 D22 0.00083 -0.01219 0.000001000.00000 69 D23 -0.00722 -0.00187 0.000001000.00000 70 D24 0.00704 -0.00525 0.000001000.00000 71 D25 -0.00570 -0.00614 0.000001000.00000 72 D26 -0.01375 0.00417 0.000001000.00000 73 D27 0.00052 0.00079 0.000001000.00000 74 D28 0.00883 -0.01123 0.000001000.00000 75 D29 0.00078 -0.00092 0.000001000.00000 76 D30 0.01504 -0.00430 0.000001000.00000 77 D31 -0.05812 -0.06902 0.000001000.00000 78 D32 -0.05793 -0.06950 0.000001000.00000 79 D33 0.00535 -0.00311 0.000001000.00000 80 D34 0.00554 -0.00358 0.000001000.00000 81 D35 -0.16593 -0.11544 0.000001000.00000 82 D36 -0.16573 -0.11592 0.000001000.00000 83 D37 -0.06385 -0.05002 0.000001000.00000 84 D38 -0.00033 0.02979 0.000001000.00000 85 D39 -0.16997 -0.10127 0.000001000.00000 86 D40 -0.05878 -0.06634 0.000001000.00000 87 D41 0.00474 0.01347 0.000001000.00000 88 D42 -0.16490 -0.11760 0.000001000.00000 RFO step: Lambda0=8.581802061D-05 Lambda=-7.60535636D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.05755179 RMS(Int)= 0.00198176 Iteration 2 RMS(Cart)= 0.00246742 RMS(Int)= 0.00086468 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00086467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00400 0.00000 0.03316 0.03402 2.66656 R2 4.02088 0.00713 0.00000 -0.15224 -0.15215 3.86873 R3 2.05377 0.00016 0.00000 0.00135 0.00135 2.05512 R4 2.05679 0.00003 0.00000 -0.00055 -0.00055 2.05624 R5 2.65017 -0.00616 0.00000 -0.00609 -0.00630 2.64388 R6 2.07203 -0.00436 0.00000 0.00444 0.00444 2.07647 R7 4.02632 0.00968 0.00000 -0.17817 -0.17827 3.84804 R8 2.05345 -0.00012 0.00000 0.00215 0.00215 2.05560 R9 2.05591 -0.00019 0.00000 -0.00052 -0.00052 2.05539 R10 2.64157 -0.00055 0.00000 0.02123 0.02140 2.66297 R11 2.05551 -0.00030 0.00000 0.00100 0.00100 2.05651 R12 2.05433 -0.00007 0.00000 0.00052 0.00052 2.05485 R13 2.65603 -0.00422 0.00000 -0.01594 -0.01676 2.63927 R14 2.07766 -0.00644 0.00000 -0.00821 -0.00821 2.06945 R15 2.05531 0.00023 0.00000 0.00240 0.00240 2.05771 R16 2.05370 0.00025 0.00000 0.00282 0.00282 2.05652 A1 1.73514 0.00424 0.00000 0.10671 0.10667 1.84181 A2 2.10338 -0.00075 0.00000 -0.01169 -0.01334 2.09004 A3 2.05811 0.00001 0.00000 -0.00846 -0.00831 2.04980 A4 1.73577 0.00173 0.00000 -0.00854 -0.00878 1.72699 A5 1.70174 -0.00480 0.00000 -0.03944 -0.03975 1.66199 A6 2.00094 -0.00001 0.00000 -0.01254 -0.01339 1.98756 A7 2.06346 0.00686 0.00000 -0.01310 -0.01505 2.04841 A8 2.01810 -0.00162 0.00000 0.01679 0.01731 2.03541 A9 2.05452 -0.00455 0.00000 -0.02467 -0.02425 2.03026 A10 1.77992 0.00019 0.00000 0.02949 0.02835 1.80827 A11 2.11113 -0.00231 0.00000 -0.02316 -0.02390 2.08723 A12 2.05728 0.00143 0.00000 0.00588 0.00473 2.06201 A13 1.69971 0.00621 0.00000 0.05249 0.05283 1.75254 A14 1.66284 -0.00397 0.00000 -0.01324 -0.01235 1.65049 A15 2.00759 -0.00036 0.00000 -0.01695 -0.01750 1.99009 A16 1.76780 0.00267 0.00000 0.06850 0.06791 1.83571 A17 1.64430 -0.00235 0.00000 0.03076 0.03087 1.67517 A18 1.71840 0.00254 0.00000 0.00073 0.00167 1.72007 A19 2.06953 -0.00140 0.00000 -0.02979 -0.03156 2.03797 A20 2.10260 0.00036 0.00000 -0.00182 -0.00444 2.09816 A21 2.00971 -0.00042 0.00000 -0.01681 -0.01809 1.99162 A22 2.03632 0.00859 0.00000 0.02050 0.02106 2.05738 A23 2.02978 -0.00278 0.00000 0.00680 0.00685 2.03662 A24 2.06458 -0.00472 0.00000 -0.03616 -0.03698 2.02759 A25 1.81507 -0.00085 0.00000 -0.01891 -0.02091 1.79416 A26 1.65473 -0.00367 0.00000 0.03718 0.03809 1.69282 A27 1.72675 0.00509 0.00000 0.03812 0.03857 1.76532 A28 2.03772 0.00167 0.00000 0.00587 0.00614 2.04386 A29 2.10682 -0.00142 0.00000 -0.01088 -0.01059 2.09622 A30 2.00256 -0.00065 0.00000 -0.02492 -0.02635 1.97621 D1 1.24896 -0.00553 0.00000 -0.09866 -0.09928 1.14968 D2 -1.32463 -0.00515 0.00000 -0.05423 -0.05438 -1.37901 D3 3.11499 -0.00086 0.00000 -0.04202 -0.04253 3.07247 D4 0.54140 -0.00048 0.00000 0.00241 0.00237 0.54378 D5 -0.56181 -0.00239 0.00000 -0.11249 -0.11281 -0.67462 D6 -3.13540 -0.00201 0.00000 -0.06806 -0.06791 3.07987 D7 -0.03056 0.00078 0.00000 0.00960 0.01047 -0.02009 D8 -2.10946 0.00044 0.00000 -0.00451 -0.00338 -2.11284 D9 2.14918 0.00103 0.00000 0.00655 0.00682 2.15600 D10 -2.18299 -0.00026 0.00000 -0.00829 -0.00848 -2.19146 D11 2.02130 -0.00061 0.00000 -0.02240 -0.02233 1.99897 D12 -0.00325 -0.00001 0.00000 -0.01133 -0.01213 -0.01538 D13 2.06452 0.00056 0.00000 0.01668 0.01645 2.08097 D14 -0.01438 0.00021 0.00000 0.00257 0.00260 -0.01178 D15 -2.03893 0.00080 0.00000 0.01363 0.01280 -2.02613 D16 -1.23588 0.00752 0.00000 0.12514 0.12402 -1.11186 D17 -3.09106 0.00067 0.00000 0.04941 0.04946 -3.04160 D18 0.55523 0.00344 0.00000 0.12887 0.12795 0.68318 D19 1.32588 0.00819 0.00000 0.09330 0.09275 1.41863 D20 -0.52930 0.00133 0.00000 0.01757 0.01818 -0.51111 D21 3.11699 0.00410 0.00000 0.09704 0.09668 -3.06951 D22 -0.04013 0.00214 0.00000 0.02415 0.02176 -0.01837 D23 2.05862 0.00057 0.00000 0.01542 0.01466 2.07328 D24 -2.19623 0.00007 0.00000 0.00456 0.00285 -2.19338 D25 2.12238 0.00186 0.00000 0.02629 0.02566 2.14805 D26 -2.06205 0.00030 0.00000 0.01756 0.01856 -2.04349 D27 -0.03371 -0.00021 0.00000 0.00670 0.00675 -0.02696 D28 -2.13401 0.00178 0.00000 0.01518 0.01408 -2.11993 D29 -0.03526 0.00021 0.00000 0.00646 0.00698 -0.02828 D30 1.99308 -0.00029 0.00000 -0.00441 -0.00483 1.98825 D31 1.21029 -0.00459 0.00000 -0.04412 -0.04630 1.16399 D32 -1.35757 -0.00483 0.00000 -0.01697 -0.01847 -1.37603 D33 -0.55573 -0.00297 0.00000 -0.11190 -0.11177 -0.66750 D34 -3.12359 -0.00321 0.00000 -0.08475 -0.08394 3.07566 D35 3.07680 0.00047 0.00000 0.00237 0.00099 3.07779 D36 0.50894 0.00023 0.00000 0.02952 0.02882 0.53777 D37 -1.19851 0.00634 0.00000 0.07691 0.07657 -1.12194 D38 0.59657 0.00214 0.00000 0.11210 0.11167 0.70824 D39 -3.11012 0.00123 0.00000 0.04778 0.04823 -3.06189 D40 1.35759 0.00736 0.00000 0.06419 0.06356 1.42115 D41 -3.13052 0.00316 0.00000 0.09938 0.09867 -3.03185 D42 -0.55402 0.00225 0.00000 0.03506 0.03522 -0.51880 Item Value Threshold Converged? Maximum Force 0.009678 0.000450 NO RMS Force 0.003440 0.000300 NO Maximum Displacement 0.189463 0.001800 NO RMS Displacement 0.057149 0.001200 NO Predicted change in Energy=-4.470703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618129 2.686119 0.070085 2 6 0 1.428899 1.533103 0.004031 3 6 0 0.854070 0.372120 -0.524281 4 6 0 -0.635285 -0.067189 0.793042 5 6 0 -0.555156 0.929239 1.786276 6 6 0 -0.856305 2.242758 1.419412 7 1 0 1.004141 3.591488 0.532696 8 1 0 2.150889 1.391472 0.820168 9 1 0 0.225454 0.806368 2.544438 10 1 0 -1.699953 2.388949 0.746674 11 1 0 -0.734622 3.051556 2.137292 12 1 0 -0.060001 2.870625 -0.760634 13 1 0 1.413787 -0.560432 -0.506375 14 1 0 0.187734 0.472299 -1.378080 15 1 0 -1.449695 0.019473 0.076432 16 1 0 -0.351926 -1.091801 1.021686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411083 0.000000 3 C 2.400735 1.399080 0.000000 4 C 3.110372 2.728430 2.036297 0.000000 5 C 2.721863 2.734506 2.763145 1.409186 0.000000 6 C 2.047244 2.780121 3.194153 2.403549 1.396643 7 H 1.087524 2.167223 3.391762 4.017639 3.330232 8 H 2.141982 1.098821 2.127994 3.145026 2.910275 9 H 3.132105 2.903462 3.162399 2.138075 1.095107 10 H 2.433020 3.327718 3.493702 2.677366 2.126520 11 H 2.497364 3.396664 4.097230 3.397566 2.158623 12 H 1.088116 2.142545 2.670939 3.372775 3.240510 13 H 3.391971 2.154909 1.087776 2.475978 3.369288 14 H 2.680190 2.139165 1.087664 2.383732 3.282351 15 H 3.374453 3.253095 2.406771 1.088258 2.133411 16 H 4.014875 3.331228 2.446937 1.087382 2.170369 6 7 8 9 10 6 C 0.000000 7 H 2.463047 0.000000 8 H 3.182294 2.497547 0.000000 9 H 2.121109 3.522833 2.650048 0.000000 10 H 1.088894 2.967156 3.978611 3.073062 0.000000 11 H 1.088262 2.426840 3.580065 2.475557 1.817892 12 H 2.404354 1.823388 3.094327 3.907191 2.278909 13 H 4.088991 4.299525 2.472441 3.547920 4.468149 14 H 3.471384 3.747923 3.087256 3.936899 3.428045 15 H 2.664339 4.357612 3.924249 3.084864 2.475130 16 H 3.395860 4.900125 3.531477 2.501037 3.742784 11 12 13 14 15 11 H 0.000000 12 H 2.980910 0.000000 13 H 4.964987 3.742840 0.000000 14 H 4.456585 2.488892 1.824721 0.000000 15 H 3.735238 3.280395 2.979175 2.236477 0.000000 16 H 4.307951 4.354618 2.394799 2.914879 1.825797 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 -0.424698 1.496572 0.202663 2 6 0 -1.256265 0.557553 -0.443786 3 6 0 -1.442703 -0.677578 0.186386 4 6 0 0.421671 -1.496427 0.196547 5 6 0 1.242714 -0.552652 -0.452284 6 6 0 1.450611 0.675675 0.179067 7 1 0 -0.200933 2.443617 -0.282872 8 1 0 -1.222883 0.544167 -1.542018 9 1 0 1.198764 -0.532104 -1.546316 10 1 0 1.601990 0.659958 1.257272 11 1 0 2.016537 1.458316 -0.322445 12 1 0 -0.490525 1.562143 1.286805 13 1 0 -1.999040 -1.461656 -0.322503 14 1 0 -1.548839 -0.690462 1.268782 15 1 0 0.510964 -1.561630 1.279174 16 1 0 0.185981 -2.441207 -0.287435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5121226 3.9453678 2.4830021 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0150819748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535634081 A.U. after 15 cycles Convg = 0.3221D-08 -V/T = 2.0100 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 0.010843504 -0.001071166 0.000150861 2 6 -0.009637963 0.008220460 0.000920264 3 6 0.004401689 -0.001925190 0.000900641 4 6 -0.000943775 -0.000056569 0.010215827 5 6 -0.000069408 -0.006749839 -0.007649557 6 6 -0.002779160 0.000942838 0.004479715 7 1 0.001647219 0.000344801 -0.001572077 8 1 0.002207026 0.002983310 -0.008668426 9 1 -0.006807113 -0.002334027 0.002724791 10 1 0.000626083 0.001163660 -0.000938995 11 1 0.000041176 -0.000982318 0.000901399 12 1 0.000881246 0.000747573 -0.000801754 13 1 0.001012074 0.000436514 -0.001537928 14 1 0.001520124 0.000003473 -0.001574419 15 1 -0.000708035 -0.001542251 0.000235840 16 1 -0.002234687 -0.000181269 0.002213817 ------------------------------------------------------------------- Cartesian Forces: Max 0.010843504 RMS 0.003881095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010405276 RMS 0.002975323 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 --- -0.08137 0.00137 0.00560 0.00736 0.00802 Eigenvalues --- 0.01620 0.01681 0.01763 0.01891 0.01938 Eigenvalues --- 0.02062 0.02191 0.03051 0.03410 0.04450 Eigenvalues --- 0.04701 0.05134 0.05401 0.05504 0.05635 Eigenvalues --- 0.06029 0.06737 0.07147 0.08942 0.10394 Eigenvalues --- 0.11961 0.13852 0.30146 0.30575 0.31488 Eigenvalues --- 0.34375 0.34486 0.34722 0.34843 0.34908 Eigenvalues --- 0.35142 0.35222 0.35313 0.35955 0.38971 Eigenvalues --- 0.42236 0.655651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61239 -0.59641 -0.16045 -0.14990 0.14340 R1 D35 D17 D42 D36 1 0.13944 -0.11531 0.11488 -0.11378 -0.11283 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05457 0.13944 0.00169 -0.08137 2 R2 -0.58217 -0.59641 0.00660 0.00137 3 R3 0.00409 -0.00326 0.00106 0.00560 4 R4 0.00300 -0.00277 -0.00189 0.00736 5 R5 -0.05266 -0.14990 -0.00026 0.00802 6 R6 0.00001 -0.00105 0.00034 0.01620 7 R7 0.58079 0.61239 -0.00012 0.01681 8 R8 -0.00411 0.00071 0.00020 0.01763 9 R9 -0.00302 0.00238 -0.00027 0.01891 10 R10 -0.05399 -0.16045 0.00043 0.01938 11 R11 -0.00302 0.00274 -0.00014 0.02062 12 R12 -0.00411 0.00067 0.00072 0.02191 13 R13 0.05202 0.14340 0.00140 0.03051 14 R14 0.00001 0.00097 0.00063 0.03410 15 R15 0.00300 -0.00308 0.00161 0.04450 16 R16 0.00409 -0.00357 -0.00020 0.04701 17 A1 0.11050 0.10039 -0.00040 0.05134 18 A2 -0.04641 -0.03004 0.00199 0.05401 19 A3 -0.02120 -0.03900 0.00097 0.05504 20 A4 0.04088 -0.00567 -0.00044 0.05635 21 A5 0.00324 0.02454 -0.00133 0.06029 22 A6 -0.02438 -0.00124 0.00376 0.06737 23 A7 0.00335 0.01575 -0.00488 0.07147 24 A8 -0.00793 -0.00964 0.00031 0.08942 25 A9 0.00489 -0.01209 0.00679 0.10394 26 A10 -0.10623 -0.08921 -0.00545 0.11961 27 A11 0.04440 0.03384 -0.00088 0.13852 28 A12 0.01924 0.02311 -0.00127 0.30146 29 A13 -0.04281 0.00158 0.00322 0.30575 30 A14 -0.00426 -0.00728 -0.00188 0.31488 31 A15 0.02389 -0.00290 0.00048 0.34375 32 A16 -0.10901 -0.11216 0.00065 0.34486 33 A17 -0.00504 -0.00693 0.00066 0.34722 34 A18 -0.04058 0.01604 -0.00432 0.34843 35 A19 0.02197 0.03857 0.00294 0.34908 36 A20 0.04515 0.02544 0.00004 0.35142 37 A21 0.02471 -0.00266 0.00015 0.35222 38 A22 -0.00357 0.01154 0.00006 0.35313 39 A23 0.00831 -0.03207 -0.00866 0.35955 40 A24 -0.00559 0.01585 -0.00134 0.38971 41 A25 0.10614 0.11146 0.00488 0.42236 42 A26 0.00535 0.02739 0.02135 0.65565 43 A27 0.04212 -0.01400 0.000001000.00000 44 A28 -0.02256 -0.05310 0.000001000.00000 45 A29 -0.04536 -0.02226 0.000001000.00000 46 A30 -0.02630 -0.00136 0.000001000.00000 47 D1 0.05901 0.04493 0.000001000.00000 48 D2 0.05682 0.05888 0.000001000.00000 49 D3 0.16551 0.09397 0.000001000.00000 50 D4 0.16332 0.10793 0.000001000.00000 51 D5 -0.00319 -0.02924 0.000001000.00000 52 D6 -0.00538 -0.01529 0.000001000.00000 53 D7 -0.00116 -0.01296 0.000001000.00000 54 D8 -0.00788 0.00394 0.000001000.00000 55 D9 0.00846 0.00101 0.000001000.00000 56 D10 -0.01014 -0.01549 0.000001000.00000 57 D11 -0.01687 0.00141 0.000001000.00000 58 D12 -0.00053 -0.00153 0.000001000.00000 59 D13 0.00704 -0.01855 0.000001000.00000 60 D14 0.00031 -0.00165 0.000001000.00000 61 D15 0.01665 -0.00459 0.000001000.00000 62 D16 0.05954 0.07060 0.000001000.00000 63 D17 0.16589 0.11488 0.000001000.00000 64 D18 -0.00258 0.01660 0.000001000.00000 65 D19 0.05724 0.05751 0.000001000.00000 66 D20 0.16359 0.10179 0.000001000.00000 67 D21 -0.00488 0.00350 0.000001000.00000 68 D22 0.00149 -0.00916 0.000001000.00000 69 D23 -0.00696 -0.00138 0.000001000.00000 70 D24 0.00974 -0.00261 0.000001000.00000 71 D25 -0.00858 -0.00575 0.000001000.00000 72 D26 -0.01703 0.00203 0.000001000.00000 73 D27 -0.00033 0.00080 0.000001000.00000 74 D28 0.00751 -0.01023 0.000001000.00000 75 D29 -0.00094 -0.00245 0.000001000.00000 76 D30 0.01576 -0.00367 0.000001000.00000 77 D31 -0.06044 -0.06791 0.000001000.00000 78 D32 -0.05715 -0.06543 0.000001000.00000 79 D33 0.00125 -0.00898 0.000001000.00000 80 D34 0.00454 -0.00650 0.000001000.00000 81 D35 -0.16711 -0.11531 0.000001000.00000 82 D36 -0.16382 -0.11283 0.000001000.00000 83 D37 -0.05835 -0.04380 0.000001000.00000 84 D38 0.00221 0.03465 0.000001000.00000 85 D39 -0.16497 -0.09501 0.000001000.00000 86 D40 -0.05690 -0.06257 0.000001000.00000 87 D41 0.00367 0.01588 0.000001000.00000 88 D42 -0.16352 -0.11378 0.000001000.00000 RFO step: Lambda0=3.503135780D-05 Lambda=-7.64273794D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.06391660 RMS(Int)= 0.00307260 Iteration 2 RMS(Cart)= 0.00314429 RMS(Int)= 0.00173121 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00173120 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00173120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66656 -0.00749 0.00000 -0.02983 -0.03066 2.63590 R2 3.86873 0.00898 0.00000 -0.10187 -0.10172 3.76702 R3 2.05512 0.00020 0.00000 0.00335 0.00335 2.05847 R4 2.05624 0.00019 0.00000 0.00328 0.00328 2.05952 R5 2.64388 0.00308 0.00000 0.03699 0.03703 2.68091 R6 2.07647 -0.00537 0.00000 -0.00476 -0.00476 2.07171 R7 3.84804 0.01041 0.00000 -0.13294 -0.13305 3.71499 R8 2.05560 0.00013 0.00000 0.00288 0.00288 2.05848 R9 2.05539 0.00030 0.00000 0.00427 0.00427 2.05965 R10 2.66297 -0.00608 0.00000 -0.00877 -0.00893 2.65404 R11 2.05651 0.00025 0.00000 0.00230 0.00230 2.05881 R12 2.05485 0.00005 0.00000 0.00419 0.00419 2.05904 R13 2.63927 0.00452 0.00000 0.03631 0.03717 2.67645 R14 2.06945 -0.00271 0.00000 0.00219 0.00219 2.07164 R15 2.05771 0.00025 0.00000 0.00033 0.00033 2.05804 R16 2.05652 -0.00013 0.00000 0.00145 0.00145 2.05796 A1 1.84181 -0.00152 0.00000 -0.02118 -0.02246 1.81935 A2 2.09004 -0.00141 0.00000 -0.02177 -0.02211 2.06792 A3 2.04980 0.00073 0.00000 -0.01035 -0.01064 2.03917 A4 1.72699 0.00547 0.00000 0.08117 0.08154 1.80853 A5 1.66199 -0.00222 0.00000 0.04089 0.04132 1.70330 A6 1.98756 -0.00030 0.00000 -0.02493 -0.02861 1.95894 A7 2.04841 0.00561 0.00000 0.00055 0.00048 2.04890 A8 2.03541 -0.00198 0.00000 -0.01350 -0.01399 2.02143 A9 2.03026 -0.00245 0.00000 0.01598 0.01625 2.04651 A10 1.80827 0.00235 0.00000 0.08023 0.08002 1.88829 A11 2.08723 -0.00022 0.00000 -0.02826 -0.03477 2.05245 A12 2.06201 -0.00131 0.00000 -0.05859 -0.06457 1.99744 A13 1.75254 0.00173 0.00000 0.03765 0.03930 1.79184 A14 1.65049 -0.00117 0.00000 0.06764 0.06932 1.71981 A15 1.99009 -0.00019 0.00000 -0.01717 -0.02365 1.96644 A16 1.83571 -0.00114 0.00000 0.02249 0.02170 1.85741 A17 1.67517 -0.00304 0.00000 0.01909 0.02011 1.69528 A18 1.72007 0.00625 0.00000 0.08383 0.08424 1.80431 A19 2.03797 0.00157 0.00000 -0.00948 -0.01172 2.02626 A20 2.09816 -0.00229 0.00000 -0.03751 -0.03980 2.05835 A21 1.99162 -0.00051 0.00000 -0.02572 -0.02913 1.96249 A22 2.05738 0.00399 0.00000 -0.03692 -0.03820 2.01918 A23 2.03662 -0.00157 0.00000 -0.00486 -0.00473 2.03189 A24 2.02759 -0.00166 0.00000 0.02363 0.02411 2.05171 A25 1.79416 0.00335 0.00000 0.11424 0.11460 1.90876 A26 1.69282 -0.00379 0.00000 -0.05253 -0.05301 1.63981 A27 1.76532 0.00104 0.00000 0.00287 0.00310 1.76841 A28 2.04386 0.00026 0.00000 -0.00261 -0.00204 2.04181 A29 2.09622 -0.00124 0.00000 -0.03059 -0.03325 2.06298 A30 1.97621 0.00047 0.00000 -0.00944 -0.01028 1.96593 D1 1.14968 -0.00522 0.00000 -0.08011 -0.07995 1.06973 D2 -1.37901 -0.00623 0.00000 -0.09059 -0.09003 -1.46904 D3 3.07247 -0.00014 0.00000 -0.00407 -0.00496 3.06751 D4 0.54378 -0.00114 0.00000 -0.01455 -0.01503 0.52874 D5 -0.67462 -0.00193 0.00000 -0.11205 -0.11145 -0.78607 D6 3.07987 -0.00294 0.00000 -0.12252 -0.12153 2.95835 D7 -0.02009 -0.00035 0.00000 -0.02240 -0.02356 -0.04365 D8 -2.11284 -0.00027 0.00000 -0.03324 -0.03266 -2.14550 D9 2.15600 0.00004 0.00000 -0.00952 -0.00865 2.14734 D10 -2.19146 -0.00064 0.00000 -0.02635 -0.02676 -2.21823 D11 1.99897 -0.00056 0.00000 -0.03719 -0.03586 1.96311 D12 -0.01538 -0.00025 0.00000 -0.01347 -0.01186 -0.02724 D13 2.08097 -0.00081 0.00000 -0.02383 -0.02596 2.05501 D14 -0.01178 -0.00073 0.00000 -0.03468 -0.03505 -0.04683 D15 -2.02613 -0.00041 0.00000 -0.01096 -0.01105 -2.03718 D16 -1.11186 0.00222 0.00000 0.05533 0.05743 -1.05444 D17 -3.04160 -0.00147 0.00000 -0.03407 -0.03053 -3.07213 D18 0.68318 0.00176 0.00000 0.16278 0.16001 0.84319 D19 1.41863 0.00337 0.00000 0.05549 0.05700 1.47562 D20 -0.51111 -0.00031 0.00000 -0.03392 -0.03096 -0.54207 D21 -3.06951 0.00292 0.00000 0.16293 0.15958 -2.90994 D22 -0.01837 -0.00150 0.00000 -0.03885 -0.03656 -0.05493 D23 2.07328 -0.00126 0.00000 -0.03568 -0.03492 2.03836 D24 -2.19338 -0.00127 0.00000 -0.04224 -0.04144 -2.23482 D25 2.14805 -0.00011 0.00000 -0.02324 -0.02126 2.12678 D26 -2.04349 0.00013 0.00000 -0.02007 -0.01962 -2.06311 D27 -0.02696 0.00011 0.00000 -0.02663 -0.02615 -0.05311 D28 -2.11993 -0.00029 0.00000 -0.01799 -0.01766 -2.13760 D29 -0.02828 -0.00005 0.00000 -0.01482 -0.01602 -0.04431 D30 1.98825 -0.00006 0.00000 -0.02138 -0.02255 1.96570 D31 1.16399 -0.00595 0.00000 -0.11385 -0.11242 1.05157 D32 -1.37603 -0.00662 0.00000 -0.09195 -0.09110 -1.46713 D33 -0.66750 -0.00229 0.00000 -0.14608 -0.14439 -0.81189 D34 3.07566 -0.00296 0.00000 -0.12419 -0.12306 2.95260 D35 3.07779 -0.00002 0.00000 -0.01082 -0.01166 3.06613 D36 0.53777 -0.00070 0.00000 0.01107 0.00966 0.54743 D37 -1.12194 0.00262 0.00000 0.09535 0.09538 -1.02656 D38 0.70824 0.00020 0.00000 0.09962 0.10005 0.80829 D39 -3.06189 -0.00046 0.00000 0.02502 0.02605 -3.03584 D40 1.42115 0.00331 0.00000 0.06402 0.06368 1.48484 D41 -3.03185 0.00089 0.00000 0.06829 0.06835 -2.96350 D42 -0.51880 0.00023 0.00000 -0.00631 -0.00565 -0.52445 Item Value Threshold Converged? Maximum Force 0.010405 0.000450 NO RMS Force 0.002975 0.000300 NO Maximum Displacement 0.206850 0.001800 NO RMS Displacement 0.063525 0.001200 NO Predicted change in Energy=-4.605087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601859 2.712305 0.065186 2 6 0 1.412599 1.580443 -0.019821 3 6 0 0.808411 0.376765 -0.465638 4 6 0 -0.631959 -0.088227 0.788891 5 6 0 -0.595786 0.875544 1.809841 6 6 0 -0.795924 2.215405 1.396731 7 1 0 1.029267 3.628129 0.471579 8 1 0 2.196784 1.496535 0.741686 9 1 0 0.116001 0.696908 2.624239 10 1 0 -1.621895 2.403398 0.712258 11 1 0 -0.676677 3.005379 2.136799 12 1 0 -0.063146 2.905486 -0.776377 13 1 0 1.421143 -0.523855 -0.470198 14 1 0 0.208339 0.481144 -1.369488 15 1 0 -1.457669 -0.007557 0.082741 16 1 0 -0.411185 -1.121655 1.054432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394861 0.000000 3 C 2.403993 1.418674 0.000000 4 C 3.144683 2.760197 1.965891 0.000000 5 C 2.802118 2.806805 2.719992 1.404458 0.000000 6 C 1.993419 2.699513 3.069675 2.388111 1.416314 7 H 1.089297 2.140428 3.390947 4.083094 3.465323 8 H 2.116491 1.096303 2.153855 3.242758 3.053691 9 H 3.293423 3.074549 3.182650 2.131756 1.096264 10 H 2.336494 3.228211 3.376547 2.682171 2.142878 11 H 2.451964 3.323631 3.985947 3.374796 2.156303 12 H 1.089852 2.122719 2.692694 3.425774 3.330599 13 H 3.380916 2.151972 1.089301 2.447510 3.350358 14 H 2.681646 2.116673 1.089921 2.385138 3.303075 15 H 3.411687 3.281875 2.362952 1.089474 2.122636 16 H 4.087067 3.432425 2.458310 1.089599 2.143251 6 7 8 9 10 6 C 0.000000 7 H 2.486567 0.000000 8 H 3.146770 2.445352 0.000000 9 H 2.155045 3.749674 2.917716 0.000000 10 H 1.089069 2.930282 3.924994 3.096459 0.000000 11 H 1.089027 2.463944 3.532666 2.488971 1.812494 12 H 2.394905 1.809136 3.065443 4.058830 2.213103 13 H 3.988027 4.275450 2.480374 3.573402 4.384871 14 H 3.415871 3.737240 3.072782 4.000617 3.373201 15 H 2.665715 4.422019 4.006436 3.071143 2.497191 16 H 3.376561 4.997506 3.708670 2.459551 3.742846 11 12 13 14 15 11 H 0.000000 12 H 2.978757 0.000000 13 H 4.863412 3.749298 0.000000 14 H 4.410110 2.510562 1.813736 0.000000 15 H 3.729193 3.341945 2.976553 2.263489 0.000000 16 H 4.274858 4.437438 2.457496 2.971222 1.811223 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 -1.398376 0.738467 0.199541 2 6 0 -1.295590 -0.498517 -0.436808 3 6 0 -0.448973 -1.469703 0.157057 4 6 0 1.376250 -0.741507 0.211968 5 6 0 1.323885 0.509619 -0.423989 6 6 0 0.458512 1.462752 0.166445 7 1 0 -1.987403 1.520757 -0.277571 8 1 0 -1.344995 -0.477734 -1.531800 9 1 0 1.402332 0.504638 -1.517432 10 1 0 0.513753 1.577250 1.248069 11 1 0 0.309113 2.410714 -0.348363 12 1 0 -1.528741 0.725825 1.281494 13 1 0 -0.314142 -2.412541 -0.371576 14 1 0 -0.600939 -1.606385 1.227641 15 1 0 1.482327 -0.723949 1.296124 16 1 0 1.974451 -1.525242 -0.251866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5643801 3.9541889 2.4857581 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3830317378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757706. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536343498 A.U. after 15 cycles Convg = 0.5939D-08 -V/T = 2.0100 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 0.006899527 0.007283304 -0.005219971 2 6 -0.004320599 -0.010651800 0.003307352 3 6 0.011871435 0.002847140 -0.003701580 4 6 -0.002125253 -0.007825903 0.001655722 5 6 0.004503186 0.015633495 -0.009421750 6 6 -0.006281597 -0.003048890 0.015808687 7 1 -0.000671366 -0.000065584 0.001327772 8 1 0.001037591 -0.000313887 -0.005328969 9 1 -0.006003818 0.001114835 0.000811243 10 1 -0.000242721 -0.000808450 0.000536656 11 1 -0.001003002 0.000125123 0.000581403 12 1 -0.002100750 -0.000492683 0.001548625 13 1 -0.000061133 -0.000180873 -0.000647215 14 1 -0.002609360 -0.002702103 0.001147363 15 1 0.000839998 -0.000434683 -0.001375511 16 1 0.000267861 -0.000479040 -0.001029825 ------------------------------------------------------------------- Cartesian Forces: Max 0.015808687 RMS 0.005110268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009498391 RMS 0.002964730 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08165 0.00458 0.00595 0.00709 0.00864 Eigenvalues --- 0.01593 0.01667 0.01791 0.01875 0.01979 Eigenvalues --- 0.02147 0.02241 0.03009 0.03623 0.04394 Eigenvalues --- 0.04627 0.05069 0.05392 0.05466 0.05598 Eigenvalues --- 0.06016 0.06704 0.07622 0.08844 0.10927 Eigenvalues --- 0.12646 0.13558 0.29893 0.30416 0.31494 Eigenvalues --- 0.34376 0.34484 0.34721 0.34877 0.35024 Eigenvalues --- 0.35144 0.35222 0.35307 0.36873 0.38992 Eigenvalues --- 0.42258 0.644871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63440 -0.57723 -0.15840 -0.15471 0.14264 R1 D17 A16 D42 D36 1 0.13716 0.11494 -0.11302 -0.11076 -0.11024 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05061 0.13716 -0.00349 -0.08165 2 R2 -0.58786 -0.57723 0.00131 0.00458 3 R3 0.00407 -0.00364 -0.00073 0.00595 4 R4 0.00298 -0.00319 -0.00074 0.00709 5 R5 -0.05431 -0.15471 -0.00032 0.00864 6 R6 0.00004 -0.00097 0.00021 0.01593 7 R7 0.57873 0.63440 -0.00053 0.01667 8 R8 -0.00414 0.00027 -0.00071 0.01791 9 R9 -0.00305 0.00178 0.00023 0.01875 10 R10 -0.05176 -0.15840 0.00032 0.01979 11 R11 -0.00305 0.00241 0.00134 0.02147 12 R12 -0.00414 0.00009 0.00200 0.02241 13 R13 0.05503 0.14264 0.00069 0.03009 14 R14 0.00004 0.00069 -0.00380 0.03623 15 R15 0.00298 -0.00307 0.00044 0.04394 16 R16 0.00406 -0.00388 0.00111 0.04627 17 A1 0.10761 0.09340 0.00040 0.05069 18 A2 -0.05273 -0.03099 -0.00025 0.05392 19 A3 -0.02531 -0.03912 0.00037 0.05466 20 A4 0.04516 -0.01017 -0.00144 0.05598 21 A5 0.00352 0.01982 0.00098 0.06016 22 A6 -0.02994 -0.00123 0.00044 0.06704 23 A7 -0.00129 0.01257 0.00489 0.07622 24 A8 -0.00644 -0.00642 -0.00034 0.08844 25 A9 0.00540 -0.01355 0.00502 0.10927 26 A10 -0.10815 -0.10132 0.00888 0.12646 27 A11 0.05568 0.04684 0.00766 0.13558 28 A12 0.03182 0.04173 0.00095 0.29893 29 A13 -0.04286 -0.00623 0.00328 0.30416 30 A14 -0.00783 -0.02045 0.00036 0.31494 31 A15 0.03262 0.00698 -0.00028 0.34376 32 A16 -0.10455 -0.11302 0.00000 0.34484 33 A17 -0.00593 -0.01084 -0.00018 0.34721 34 A18 -0.04574 0.00083 -0.00078 0.34877 35 A19 0.02600 0.04455 -0.00319 0.35024 36 A20 0.05530 0.03845 -0.00034 0.35144 37 A21 0.03055 0.00561 -0.00057 0.35222 38 A22 -0.00061 0.01882 0.00053 0.35307 39 A23 0.00459 -0.03231 -0.01188 0.36873 40 A24 -0.00523 0.01250 -0.00108 0.38992 41 A25 0.11387 0.10008 0.01076 0.42258 42 A26 0.00208 0.03282 0.01623 0.64487 43 A27 0.04100 -0.01603 0.000001000.00000 44 A28 -0.02591 -0.05538 0.000001000.00000 45 A29 -0.05480 -0.02310 0.000001000.00000 46 A30 -0.02751 -0.00157 0.000001000.00000 47 D1 0.05307 0.05197 0.000001000.00000 48 D2 0.05495 0.06875 0.000001000.00000 49 D3 0.15852 0.08940 0.000001000.00000 50 D4 0.16039 0.10617 0.000001000.00000 51 D5 -0.00541 -0.01174 0.000001000.00000 52 D6 -0.00354 0.00504 0.000001000.00000 53 D7 -0.00225 -0.00897 0.000001000.00000 54 D8 -0.00737 0.00845 0.000001000.00000 55 D9 0.01376 0.00451 0.000001000.00000 56 D10 -0.01447 -0.01285 0.000001000.00000 57 D11 -0.01958 0.00457 0.000001000.00000 58 D12 0.00155 0.00063 0.000001000.00000 59 D13 0.00437 -0.01543 0.000001000.00000 60 D14 -0.00075 0.00198 0.000001000.00000 61 D15 0.02039 -0.00195 0.000001000.00000 62 D16 0.06382 0.06105 0.000001000.00000 63 D17 0.16438 0.11494 0.000001000.00000 64 D18 0.00635 -0.00265 0.000001000.00000 65 D19 0.05777 0.04668 0.000001000.00000 66 D20 0.15832 0.10056 0.000001000.00000 67 D21 0.00030 -0.01702 0.000001000.00000 68 D22 0.00108 -0.00553 0.000001000.00000 69 D23 -0.00589 0.00301 0.000001000.00000 70 D24 0.01309 0.00567 0.000001000.00000 71 D25 -0.01242 -0.00544 0.000001000.00000 72 D26 -0.01939 0.00309 0.000001000.00000 73 D27 -0.00041 0.00575 0.000001000.00000 74 D28 0.00791 -0.00632 0.000001000.00000 75 D29 0.00094 0.00221 0.000001000.00000 76 D30 0.01992 0.00487 0.000001000.00000 77 D31 -0.06049 -0.04817 0.000001000.00000 78 D32 -0.05667 -0.05135 0.000001000.00000 79 D33 -0.00243 0.01244 0.000001000.00000 80 D34 0.00139 0.00926 0.000001000.00000 81 D35 -0.16268 -0.10707 0.000001000.00000 82 D36 -0.15885 -0.11024 0.000001000.00000 83 D37 -0.05510 -0.05741 0.000001000.00000 84 D38 0.00535 0.01745 0.000001000.00000 85 D39 -0.15965 -0.09752 0.000001000.00000 86 D40 -0.05533 -0.07066 0.000001000.00000 87 D41 0.00512 0.00421 0.000001000.00000 88 D42 -0.15988 -0.11076 0.000001000.00000 RFO step: Lambda0=1.492823349D-04 Lambda=-3.73475339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03963296 RMS(Int)= 0.00102905 Iteration 2 RMS(Cart)= 0.00111253 RMS(Int)= 0.00056780 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00056780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 0.00815 0.00000 0.02976 0.03003 2.66593 R2 3.76702 0.00807 0.00000 -0.02777 -0.02774 3.73927 R3 2.05847 0.00018 0.00000 -0.00092 -0.00092 2.05755 R4 2.05952 0.00000 0.00000 0.00044 0.00044 2.05996 R5 2.68091 -0.00324 0.00000 -0.02240 -0.02256 2.65834 R6 2.07171 -0.00293 0.00000 -0.00616 -0.00616 2.06555 R7 3.71499 0.00311 0.00000 -0.00826 -0.00831 3.70669 R8 2.05848 0.00012 0.00000 0.00031 0.00031 2.05879 R9 2.05965 0.00022 0.00000 -0.00036 -0.00036 2.05929 R10 2.65404 0.00859 0.00000 0.01591 0.01606 2.67011 R11 2.05881 0.00022 0.00000 0.00079 0.00079 2.05960 R12 2.05904 0.00026 0.00000 -0.00088 -0.00088 2.05816 R13 2.67645 -0.00799 0.00000 -0.01754 -0.01778 2.65867 R14 2.07164 -0.00348 0.00000 0.00688 0.00688 2.07852 R15 2.05804 -0.00029 0.00000 0.00082 0.00082 2.05886 R16 2.05796 0.00038 0.00000 0.00065 0.00065 2.05861 A1 1.81935 0.00197 0.00000 0.02377 0.02413 1.84347 A2 2.06792 0.00073 0.00000 0.00423 0.00425 2.07217 A3 2.03917 -0.00013 0.00000 -0.01711 -0.01779 2.02138 A4 1.80853 -0.00120 0.00000 -0.04042 -0.04027 1.76826 A5 1.70330 -0.00275 0.00000 0.03358 0.03350 1.73680 A6 1.95894 0.00058 0.00000 0.00137 0.00176 1.96070 A7 2.04890 0.00638 0.00000 0.03195 0.03159 2.08048 A8 2.02143 -0.00203 0.00000 -0.00296 -0.00257 2.01885 A9 2.04651 -0.00310 0.00000 -0.02320 -0.02322 2.02329 A10 1.88829 -0.00347 0.00000 -0.04226 -0.04201 1.84627 A11 2.05245 -0.00097 0.00000 0.01404 0.01263 2.06508 A12 1.99744 0.00437 0.00000 0.06229 0.06088 2.05832 A13 1.79184 0.00424 0.00000 -0.02060 -0.02072 1.77112 A14 1.71981 -0.00426 0.00000 -0.02591 -0.02447 1.69535 A15 1.96644 -0.00087 0.00000 -0.01111 -0.01279 1.95365 A16 1.85741 0.00069 0.00000 0.01784 0.01804 1.87545 A17 1.69528 -0.00101 0.00000 -0.02246 -0.02292 1.67236 A18 1.80431 -0.00113 0.00000 -0.02847 -0.02839 1.77592 A19 2.02626 -0.00060 0.00000 0.01124 0.01155 2.03781 A20 2.05835 0.00172 0.00000 0.01638 0.01612 2.07448 A21 1.96249 -0.00026 0.00000 -0.00664 -0.00731 1.95518 A22 2.01918 0.00950 0.00000 0.04842 0.04806 2.06724 A23 2.03189 -0.00337 0.00000 -0.00781 -0.00864 2.02326 A24 2.05171 -0.00395 0.00000 -0.00339 -0.00449 2.04722 A25 1.90876 -0.00601 0.00000 -0.04300 -0.04304 1.86572 A26 1.63981 0.00006 0.00000 0.03877 0.03836 1.67817 A27 1.76841 0.00527 0.00000 0.06452 0.06426 1.83268 A28 2.04181 0.00074 0.00000 -0.02041 -0.02017 2.02164 A29 2.06298 0.00037 0.00000 -0.00644 -0.00587 2.05710 A30 1.96593 -0.00046 0.00000 -0.01080 -0.01302 1.95291 D1 1.06973 -0.00048 0.00000 0.02335 0.02305 1.09278 D2 -1.46904 -0.00137 0.00000 0.02233 0.02189 -1.44714 D3 3.06751 -0.00020 0.00000 -0.00817 -0.00811 3.05940 D4 0.52874 -0.00109 0.00000 -0.00918 -0.00927 0.51947 D5 -0.78607 0.00167 0.00000 -0.02400 -0.02390 -0.80997 D6 2.95835 0.00078 0.00000 -0.02501 -0.02505 2.93329 D7 -0.04365 0.00073 0.00000 -0.01562 -0.01590 -0.05954 D8 -2.14550 0.00161 0.00000 0.00173 0.00219 -2.14331 D9 2.14734 0.00120 0.00000 -0.00745 -0.00859 2.13875 D10 -2.21823 -0.00045 0.00000 -0.01237 -0.01244 -2.23067 D11 1.96311 0.00043 0.00000 0.00499 0.00564 1.96875 D12 -0.02724 0.00003 0.00000 -0.00419 -0.00514 -0.03237 D13 2.05501 0.00016 0.00000 -0.01436 -0.01397 2.04104 D14 -0.04683 0.00104 0.00000 0.00300 0.00411 -0.04273 D15 -2.03718 0.00064 0.00000 -0.00618 -0.00667 -2.04385 D16 -1.05444 0.00379 0.00000 0.01688 0.01701 -1.03743 D17 -3.07213 0.00150 0.00000 0.06586 0.06629 -3.00585 D18 0.84319 -0.00122 0.00000 -0.00818 -0.00932 0.83387 D19 1.47562 0.00512 0.00000 0.02529 0.02540 1.50102 D20 -0.54207 0.00284 0.00000 0.07427 0.07467 -0.46740 D21 -2.90994 0.00012 0.00000 0.00023 -0.00093 -2.91087 D22 -0.05493 0.00255 0.00000 0.00541 0.00484 -0.05009 D23 2.03836 0.00169 0.00000 0.01398 0.01340 2.05176 D24 -2.23482 0.00081 0.00000 -0.00738 -0.00751 -2.24233 D25 2.12678 0.00203 0.00000 -0.01103 -0.01115 2.11563 D26 -2.06311 0.00117 0.00000 -0.00245 -0.00259 -2.06570 D27 -0.05311 0.00029 0.00000 -0.02382 -0.02351 -0.07661 D28 -2.13760 0.00090 0.00000 -0.03680 -0.03717 -2.17476 D29 -0.04431 0.00005 0.00000 -0.02822 -0.02860 -0.07291 D30 1.96570 -0.00084 0.00000 -0.04959 -0.04952 1.91618 D31 1.05157 0.00096 0.00000 0.00841 0.00799 1.05956 D32 -1.46713 -0.00093 0.00000 -0.04703 -0.04739 -1.51452 D33 -0.81189 0.00203 0.00000 0.01961 0.01938 -0.79251 D34 2.95260 0.00014 0.00000 -0.03583 -0.03600 2.91659 D35 3.06613 0.00103 0.00000 -0.00534 -0.00553 3.06060 D36 0.54743 -0.00086 0.00000 -0.06078 -0.06091 0.48652 D37 -1.02656 0.00302 0.00000 0.02969 0.02923 -0.99733 D38 0.80829 -0.00028 0.00000 0.04034 0.04012 0.84841 D39 -3.03584 0.00047 0.00000 -0.01767 -0.01779 -3.05364 D40 1.48484 0.00522 0.00000 0.08445 0.08420 1.56903 D41 -2.96350 0.00192 0.00000 0.09510 0.09509 -2.86841 D42 -0.52445 0.00267 0.00000 0.03709 0.03718 -0.48727 Item Value Threshold Converged? Maximum Force 0.009498 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.164375 0.001800 NO RMS Displacement 0.039272 0.001200 NO Predicted change in Energy=-1.926153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583837 2.707635 0.073437 2 6 0 1.396480 1.559671 -0.036155 3 6 0 0.827825 0.357412 -0.494526 4 6 0 -0.608092 -0.070349 0.771423 5 6 0 -0.587749 0.914813 1.784090 6 6 0 -0.796607 2.256984 1.417568 7 1 0 1.011594 3.612672 0.501736 8 1 0 2.179876 1.460171 0.719577 9 1 0 0.089837 0.722178 2.628814 10 1 0 -1.653900 2.444906 0.772006 11 1 0 -0.696073 3.017527 2.191002 12 1 0 -0.058988 2.917590 -0.781537 13 1 0 1.431126 -0.548780 -0.452328 14 1 0 0.210659 0.394160 -1.391892 15 1 0 -1.417888 -0.010143 0.044462 16 1 0 -0.371776 -1.100299 1.035185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410752 0.000000 3 C 2.430157 1.406734 0.000000 4 C 3.102431 2.706928 1.961495 0.000000 5 C 2.741014 2.768808 2.739824 1.412959 0.000000 6 C 1.978737 2.721983 3.146945 2.422710 1.406906 7 H 1.088810 2.156914 3.409256 4.032463 3.388329 8 H 2.126264 1.093041 2.125598 3.180872 3.015021 9 H 3.273533 3.083953 3.230005 2.136611 1.099904 10 H 2.358918 3.277436 3.481479 2.724009 2.121833 11 H 2.493648 3.385904 4.075602 3.399695 2.144462 12 H 1.090085 2.125541 2.724577 3.411888 3.297445 13 H 3.405667 2.149411 1.089466 2.425875 3.349556 14 H 2.763805 2.145369 1.089728 2.359248 3.315930 15 H 3.375509 3.223582 2.338553 1.089893 2.137985 16 H 4.042093 3.368968 2.429811 1.089134 2.160597 6 7 8 9 10 6 C 0.000000 7 H 2.438489 0.000000 8 H 3.159360 2.458779 0.000000 9 H 2.146748 3.705273 2.925420 0.000000 10 H 1.089502 2.922598 3.958572 3.075084 0.000000 11 H 1.089372 2.474660 3.586297 2.465351 1.805236 12 H 2.411751 1.809993 3.064298 4.058629 2.276109 13 H 4.041240 4.289980 2.443332 3.592746 4.469735 14 H 3.518204 3.819180 3.077741 4.035872 3.516332 15 H 2.722366 4.385917 3.944808 3.080325 2.571437 16 H 3.405591 4.940686 3.628574 2.464582 3.779099 11 12 13 14 15 11 H 0.000000 12 H 3.041686 0.000000 13 H 4.922470 3.787418 0.000000 14 H 4.532255 2.610161 1.805950 0.000000 15 H 3.780930 3.331742 2.941736 2.208787 0.000000 16 H 4.289239 4.420605 2.401525 2.909182 1.806743 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 -0.445655 1.496245 0.199115 2 6 0 -1.265438 0.533877 -0.427005 3 6 0 -1.389316 -0.742692 0.150859 4 6 0 0.427060 -1.480895 0.208292 5 6 0 1.286126 -0.540971 -0.404082 6 6 0 1.384183 0.744211 0.159900 7 1 0 -0.293296 2.454723 -0.294458 8 1 0 -1.286165 0.568051 -1.519315 9 1 0 1.386406 -0.621456 -1.496444 10 1 0 1.547802 0.778969 1.236486 11 1 0 1.983057 1.486729 -0.366170 12 1 0 -0.574370 1.600830 1.276510 13 1 0 -1.919093 -1.513640 -0.407632 14 1 0 -1.593241 -0.801588 1.219715 15 1 0 0.480071 -1.559605 1.294046 16 1 0 0.287066 -2.451671 -0.265213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4730063 4.0394221 2.4793890 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3220349183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537386393 A.U. after 15 cycles Convg = 0.7729D-08 -V/T = 2.0100 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 0.010090551 -0.000564135 -0.005512759 2 6 -0.002629521 0.004030498 0.000988592 3 6 0.006807260 -0.000454063 -0.003271130 4 6 -0.006664584 -0.000833011 0.007577767 5 6 0.003565157 -0.005672036 -0.001848911 6 6 -0.008815715 -0.003215816 0.006232921 7 1 0.001458853 -0.000312163 -0.000530730 8 1 0.001870458 0.000477762 -0.002836886 9 1 -0.005257657 0.001351899 -0.002323609 10 1 0.001297386 0.001205718 -0.002302008 11 1 0.001685774 0.000420579 -0.000460244 12 1 -0.003562842 -0.000127528 0.002432942 13 1 0.001849059 0.001364422 -0.001080286 14 1 -0.001086795 0.001226500 0.000952304 15 1 0.000109602 0.000746125 0.000083514 16 1 -0.000716985 0.000355250 0.001898523 ------------------------------------------------------------------- Cartesian Forces: Max 0.010090551 RMS 0.003493922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010445871 RMS 0.002141190 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08433 0.00361 0.00573 0.00725 0.01055 Eigenvalues --- 0.01588 0.01700 0.01759 0.01919 0.01929 Eigenvalues --- 0.02156 0.02810 0.03199 0.03473 0.04425 Eigenvalues --- 0.04646 0.05076 0.05398 0.05497 0.05667 Eigenvalues --- 0.06072 0.06724 0.07592 0.09095 0.11101 Eigenvalues --- 0.12622 0.15792 0.30001 0.30395 0.31559 Eigenvalues --- 0.34376 0.34485 0.34721 0.34884 0.35053 Eigenvalues --- 0.35146 0.35224 0.35313 0.37523 0.38957 Eigenvalues --- 0.42236 0.652041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63651 -0.57005 -0.16395 -0.15137 0.14217 R1 D17 D36 D20 A16 1 0.13592 0.12842 -0.12753 0.11876 -0.11342 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05171 0.13592 0.00194 -0.08433 2 R2 -0.58472 -0.57005 -0.00130 0.00361 3 R3 0.00410 -0.00343 0.00012 0.00573 4 R4 0.00301 -0.00306 0.00035 0.00725 5 R5 -0.05197 -0.15137 0.00067 0.01055 6 R6 0.00000 0.00003 0.00021 0.01588 7 R7 0.58419 0.63651 0.00009 0.01700 8 R8 -0.00411 0.00010 -0.00072 0.01759 9 R9 -0.00302 0.00098 -0.00103 0.01919 10 R10 -0.05339 -0.16395 0.00056 0.01929 11 R11 -0.00302 0.00219 0.00077 0.02156 12 R12 -0.00411 -0.00012 0.00103 0.02810 13 R13 0.05356 0.14217 -0.00173 0.03199 14 R14 0.00001 -0.00132 -0.00340 0.03473 15 R15 0.00301 -0.00219 0.00061 0.04425 16 R16 0.00410 -0.00362 -0.00005 0.04646 17 A1 0.10878 0.10073 0.00054 0.05076 18 A2 -0.05170 -0.03310 -0.00057 0.05398 19 A3 -0.02907 -0.03744 0.00055 0.05497 20 A4 0.04489 -0.01638 0.00089 0.05667 21 A5 0.00339 0.01529 -0.00084 0.06072 22 A6 -0.03063 -0.00007 -0.00127 0.06724 23 A7 0.00349 0.01336 0.00054 0.07592 24 A8 -0.00707 -0.00217 -0.00034 0.09095 25 A9 0.00372 -0.01629 -0.00115 0.11101 26 A10 -0.10704 -0.09656 0.00094 0.12622 27 A11 0.04873 0.03929 -0.00838 0.15792 28 A12 0.02790 0.05075 0.00112 0.30001 29 A13 -0.04480 -0.01385 0.00122 0.30395 30 A14 -0.00275 -0.02867 0.00289 0.31559 31 A15 0.02820 0.00313 0.00007 0.34376 32 A16 -0.10969 -0.11342 0.00016 0.34485 33 A17 -0.00141 -0.01358 0.00001 0.34721 34 A18 -0.04447 -0.00068 0.00064 0.34884 35 A19 0.02458 0.04534 -0.00090 0.35053 36 A20 0.05531 0.04008 0.00041 0.35146 37 A21 0.02809 0.00306 0.00031 0.35224 38 A22 -0.00350 0.01714 0.00048 0.35313 39 A23 0.00582 -0.02523 0.00538 0.37523 40 A24 -0.00266 0.01585 -0.00010 0.38957 41 A25 0.10865 0.09539 0.00054 0.42236 42 A26 0.00390 0.03561 0.01612 0.65204 43 A27 0.04490 -0.00622 0.000001000.00000 44 A28 -0.02733 -0.05850 0.000001000.00000 45 A29 -0.05813 -0.02720 0.000001000.00000 46 A30 -0.03099 -0.00644 0.000001000.00000 47 D1 0.05538 0.05106 0.000001000.00000 48 D2 0.05399 0.06541 0.000001000.00000 49 D3 0.16169 0.08445 0.000001000.00000 50 D4 0.16030 0.09880 0.000001000.00000 51 D5 -0.00140 -0.01128 0.000001000.00000 52 D6 -0.00280 0.00307 0.000001000.00000 53 D7 -0.00376 -0.01841 0.000001000.00000 54 D8 -0.00771 0.00242 0.000001000.00000 55 D9 0.01305 -0.00150 0.000001000.00000 56 D10 -0.01414 -0.01708 0.000001000.00000 57 D11 -0.01809 0.00375 0.000001000.00000 58 D12 0.00267 -0.00016 0.000001000.00000 59 D13 0.00468 -0.01702 0.000001000.00000 60 D14 0.00073 0.00381 0.000001000.00000 61 D15 0.02149 -0.00010 0.000001000.00000 62 D16 0.05770 0.06408 0.000001000.00000 63 D17 0.16321 0.12842 0.000001000.00000 64 D18 -0.00162 -0.00965 0.000001000.00000 65 D19 0.05551 0.05442 0.000001000.00000 66 D20 0.16103 0.11876 0.000001000.00000 67 D21 -0.00380 -0.01931 0.000001000.00000 68 D22 0.00189 -0.00756 0.000001000.00000 69 D23 -0.00511 0.00179 0.000001000.00000 70 D24 0.01469 0.00114 0.000001000.00000 71 D25 -0.01135 -0.01205 0.000001000.00000 72 D26 -0.01835 -0.00270 0.000001000.00000 73 D27 0.00145 -0.00335 0.000001000.00000 74 D28 0.00713 -0.01993 0.000001000.00000 75 D29 0.00013 -0.01058 0.000001000.00000 76 D30 0.01994 -0.01123 0.000001000.00000 77 D31 -0.05434 -0.04699 0.000001000.00000 78 D32 -0.05295 -0.06553 0.000001000.00000 79 D33 0.00329 0.01790 0.000001000.00000 80 D34 0.00468 -0.00063 0.000001000.00000 81 D35 -0.16089 -0.10900 0.000001000.00000 82 D36 -0.15951 -0.12753 0.000001000.00000 83 D37 -0.05483 -0.04618 0.000001000.00000 84 D38 0.00145 0.02623 0.000001000.00000 85 D39 -0.15898 -0.09353 0.000001000.00000 86 D40 -0.05351 -0.04058 0.000001000.00000 87 D41 0.00277 0.03183 0.000001000.00000 88 D42 -0.15766 -0.08794 0.000001000.00000 RFO step: Lambda0=4.456972219D-05 Lambda=-1.96500121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03208685 RMS(Int)= 0.00105257 Iteration 2 RMS(Cart)= 0.00095252 RMS(Int)= 0.00042009 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00042009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66593 -0.00393 0.00000 -0.01816 -0.01813 2.64781 R2 3.73927 0.00724 0.00000 0.04384 0.04385 3.78312 R3 2.05755 0.00010 0.00000 0.00084 0.00084 2.05839 R4 2.05996 0.00017 0.00000 -0.00131 -0.00131 2.05865 R5 2.65834 0.00011 0.00000 0.00857 0.00859 2.66693 R6 2.06555 -0.00066 0.00000 0.00875 0.00875 2.07430 R7 3.70669 0.01045 0.00000 0.02395 0.02393 3.73062 R8 2.05879 -0.00015 0.00000 -0.00032 -0.00032 2.05847 R9 2.05929 -0.00013 0.00000 -0.00343 -0.00343 2.05586 R10 2.67011 -0.00486 0.00000 -0.00552 -0.00554 2.66456 R11 2.05960 -0.00010 0.00000 0.00010 0.00010 2.05970 R12 2.05816 -0.00003 0.00000 -0.00083 -0.00083 2.05734 R13 2.65867 0.00088 0.00000 0.00592 0.00590 2.66456 R14 2.07852 -0.00526 0.00000 -0.00717 -0.00717 2.07135 R15 2.05886 0.00055 0.00000 0.00068 0.00068 2.05954 R16 2.05861 0.00012 0.00000 0.00021 0.00021 2.05883 A1 1.84347 0.00151 0.00000 -0.01273 -0.01248 1.83099 A2 2.07217 -0.00184 0.00000 -0.00204 -0.00300 2.06918 A3 2.02138 0.00220 0.00000 0.05967 0.05799 2.07936 A4 1.76826 0.00263 0.00000 -0.01039 -0.01033 1.75793 A5 1.73680 -0.00557 0.00000 -0.07713 -0.07614 1.66066 A6 1.96070 0.00046 0.00000 0.00984 0.00754 1.96824 A7 2.08048 -0.00060 0.00000 -0.01143 -0.01183 2.06865 A8 2.01885 0.00085 0.00000 0.01118 0.01120 2.03005 A9 2.02329 -0.00008 0.00000 0.01326 0.01339 2.03668 A10 1.84627 0.00213 0.00000 0.01181 0.01180 1.85807 A11 2.06508 -0.00159 0.00000 -0.02361 -0.02360 2.04148 A12 2.05832 -0.00048 0.00000 0.03266 0.03263 2.09095 A13 1.77112 0.00250 0.00000 0.00560 0.00580 1.77693 A14 1.69535 -0.00296 0.00000 -0.04979 -0.04970 1.64564 A15 1.95365 0.00093 0.00000 0.01190 0.01171 1.96536 A16 1.87545 -0.00033 0.00000 -0.00409 -0.00425 1.87120 A17 1.67236 -0.00136 0.00000 0.01239 0.01231 1.68467 A18 1.77592 0.00275 0.00000 -0.01371 -0.01347 1.76245 A19 2.03781 -0.00012 0.00000 -0.01892 -0.01882 2.01899 A20 2.07448 -0.00111 0.00000 0.01807 0.01804 2.09252 A21 1.95518 0.00056 0.00000 0.00432 0.00437 1.95955 A22 2.06724 0.00037 0.00000 -0.02508 -0.02510 2.04214 A23 2.02326 0.00103 0.00000 0.02538 0.02541 2.04867 A24 2.04722 -0.00126 0.00000 0.01073 0.01062 2.05785 A25 1.86572 0.00130 0.00000 0.01457 0.01428 1.88000 A26 1.67817 -0.00298 0.00000 -0.01087 -0.01087 1.66730 A27 1.83268 -0.00080 0.00000 -0.05430 -0.05413 1.77854 A28 2.02164 0.00112 0.00000 0.01074 0.01068 2.03232 A29 2.05710 -0.00002 0.00000 0.02002 0.01988 2.07699 A30 1.95291 0.00056 0.00000 0.00432 0.00332 1.95623 D1 1.09278 -0.00355 0.00000 0.01086 0.01042 1.10320 D2 -1.44714 -0.00382 0.00000 -0.01578 -0.01620 -1.46334 D3 3.05940 -0.00015 0.00000 -0.01235 -0.01277 3.04662 D4 0.51947 -0.00041 0.00000 -0.03899 -0.03939 0.48009 D5 -0.80997 0.00121 0.00000 0.08381 0.08478 -0.72518 D6 2.93329 0.00095 0.00000 0.05717 0.05817 2.99146 D7 -0.05954 -0.00030 0.00000 -0.02110 -0.02132 -0.08086 D8 -2.14331 -0.00068 0.00000 -0.03261 -0.03263 -2.17594 D9 2.13875 -0.00006 0.00000 -0.02034 -0.02084 2.11791 D10 -2.23067 -0.00014 0.00000 -0.00834 -0.00798 -2.23864 D11 1.96875 -0.00052 0.00000 -0.01984 -0.01929 1.94946 D12 -0.03237 0.00010 0.00000 -0.00758 -0.00750 -0.03987 D13 2.04104 0.00031 0.00000 0.00732 0.00740 2.04844 D14 -0.04273 -0.00007 0.00000 -0.00419 -0.00392 -0.04664 D15 -2.04385 0.00055 0.00000 0.00808 0.00788 -2.03598 D16 -1.03743 0.00251 0.00000 0.00372 0.00389 -1.03354 D17 -3.00585 -0.00127 0.00000 0.00097 0.00111 -3.00474 D18 0.83387 0.00004 0.00000 -0.03449 -0.03454 0.79933 D19 1.50102 0.00309 0.00000 0.02970 0.02983 1.53085 D20 -0.46740 -0.00070 0.00000 0.02695 0.02705 -0.44035 D21 -2.91087 0.00062 0.00000 -0.00851 -0.00860 -2.91947 D22 -0.05009 -0.00009 0.00000 -0.03490 -0.03501 -0.08511 D23 2.05176 -0.00090 0.00000 -0.05152 -0.05164 2.00012 D24 -2.24233 -0.00013 0.00000 -0.04643 -0.04659 -2.28892 D25 2.11563 0.00024 0.00000 -0.05368 -0.05369 2.06193 D26 -2.06570 -0.00056 0.00000 -0.07030 -0.07032 -2.13602 D27 -0.07661 0.00021 0.00000 -0.06521 -0.06527 -0.14188 D28 -2.17476 0.00096 0.00000 -0.05384 -0.05379 -2.22855 D29 -0.07291 0.00015 0.00000 -0.07045 -0.07041 -0.14332 D30 1.91618 0.00092 0.00000 -0.06537 -0.06536 1.85082 D31 1.05956 -0.00252 0.00000 0.01703 0.01682 1.07638 D32 -1.51452 -0.00237 0.00000 -0.00635 -0.00647 -1.52099 D33 -0.79251 -0.00060 0.00000 0.01343 0.01331 -0.77919 D34 2.91659 -0.00045 0.00000 -0.00995 -0.00997 2.90662 D35 3.06060 0.00011 0.00000 0.00710 0.00694 3.06754 D36 0.48652 0.00026 0.00000 -0.01628 -0.01635 0.47017 D37 -0.99733 0.00092 0.00000 0.00146 0.00139 -0.99594 D38 0.84841 -0.00138 0.00000 0.00185 0.00176 0.85018 D39 -3.05364 0.00098 0.00000 0.04805 0.04831 -3.00533 D40 1.56903 0.00151 0.00000 0.02964 0.02948 1.59851 D41 -2.86841 -0.00078 0.00000 0.03004 0.02985 -2.83856 D42 -0.48727 0.00157 0.00000 0.07624 0.07640 -0.41088 Item Value Threshold Converged? Maximum Force 0.010446 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.116097 0.001800 NO RMS Displacement 0.032091 0.001200 NO Predicted change in Energy=-1.039405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593455 2.705961 0.050020 2 6 0 1.412346 1.572159 -0.034568 3 6 0 0.843582 0.362225 -0.486542 4 6 0 -0.622544 -0.067995 0.763534 5 6 0 -0.589770 0.895518 1.792484 6 6 0 -0.792146 2.239663 1.417664 7 1 0 1.007165 3.615922 0.482784 8 1 0 2.211418 1.492147 0.713743 9 1 0 0.062164 0.694779 2.650476 10 1 0 -1.647696 2.440195 0.772974 11 1 0 -0.646822 3.022916 2.160881 12 1 0 -0.120424 2.905456 -0.748325 13 1 0 1.463657 -0.530787 -0.418723 14 1 0 0.203445 0.361050 -1.366190 15 1 0 -1.434060 0.037267 0.043570 16 1 0 -0.403610 -1.110327 0.989078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401158 0.000000 3 C 2.417345 1.411281 0.000000 4 C 3.111686 2.732737 1.974159 0.000000 5 C 2.777392 2.793641 2.744605 1.410025 0.000000 6 C 2.001943 2.722926 3.134706 2.404566 1.410026 7 H 1.089253 2.146810 3.398955 4.038071 3.415569 8 H 2.128774 1.097673 2.142051 3.235408 3.060442 9 H 3.330089 3.130854 3.249936 2.147371 1.096113 10 H 2.369820 3.281687 3.480058 2.709621 2.131815 11 H 2.468700 3.341386 4.038493 3.392182 2.159814 12 H 1.089392 2.153257 2.732373 3.373315 3.273507 13 H 3.384303 2.138362 1.089295 2.442160 3.337716 14 H 2.767014 2.168282 1.087915 2.324234 3.300314 15 H 3.351534 3.234815 2.360989 1.089947 2.123234 16 H 4.054629 3.397246 2.429270 1.088696 2.168762 6 7 8 9 10 6 C 0.000000 7 H 2.450635 0.000000 8 H 3.174222 2.452344 0.000000 9 H 2.153215 3.758322 3.001003 0.000000 10 H 1.089864 2.918018 3.974300 3.081414 0.000000 11 H 1.089484 2.429678 3.550633 2.482455 1.807650 12 H 2.363472 1.814345 3.093957 4.058605 2.205307 13 H 4.017009 4.268055 2.435957 3.589732 4.464011 14 H 3.502890 3.828690 3.104425 4.032982 3.510782 15 H 2.674086 4.354223 3.981873 3.076843 2.520265 16 H 3.399571 4.958231 3.699601 2.497117 3.768376 11 12 13 14 15 11 H 0.000000 12 H 2.958778 0.000000 13 H 4.872092 3.798120 0.000000 14 H 4.499857 2.638305 1.811409 0.000000 15 H 3.743908 3.252575 2.988840 2.184875 0.000000 16 H 4.303019 4.384664 2.409244 2.842667 1.809084 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 -1.013158 1.197063 0.216760 2 6 0 -1.387177 0.009395 -0.425733 3 6 0 -0.991205 -1.219115 0.144953 4 6 0 0.981357 -1.191344 0.219344 5 6 0 1.406400 -0.008746 -0.420164 6 6 0 0.987527 1.212139 0.147428 7 1 0 -1.239901 2.145387 -0.268771 8 1 0 -1.448642 0.047230 -1.521030 9 1 0 1.550849 -0.046836 -1.506049 10 1 0 1.129042 1.321394 1.222528 11 1 0 1.186829 2.139642 -0.388289 12 1 0 -1.073778 1.254359 1.302954 13 1 0 -1.179626 -2.118826 -0.439496 14 1 0 -1.110639 -1.382185 1.213926 15 1 0 1.064392 -1.196654 1.306111 16 1 0 1.219009 -2.159863 -0.217408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4986388 3.9830937 2.4733994 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0496351483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537858236 A.U. after 15 cycles Convg = 0.7125D-08 -V/T = 2.0100 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 0.006842148 0.004663670 0.000388459 2 6 -0.006689666 -0.001156967 -0.003855786 3 6 0.008567259 -0.002518859 0.002732696 4 6 -0.004918913 -0.002850898 0.006268153 5 6 0.001539060 0.003198259 -0.004849974 6 6 -0.007430070 -0.003351172 0.011605210 7 1 0.000631487 0.000134896 -0.001331469 8 1 -0.000939401 0.000655976 -0.005728142 9 1 -0.002561423 0.000899586 -0.002088814 10 1 0.002005272 0.000202803 -0.001979466 11 1 -0.000954120 -0.001462560 0.001545207 12 1 0.001914837 -0.001648548 -0.000990415 13 1 0.000463973 -0.000036595 -0.002234398 14 1 0.001806700 0.003234629 -0.001216898 15 1 0.001045528 -0.000046877 -0.000985690 16 1 -0.001322671 0.000082658 0.002721327 ------------------------------------------------------------------- Cartesian Forces: Max 0.011605210 RMS 0.003611929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009574441 RMS 0.002197952 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08437 -0.00787 0.00605 0.00773 0.01180 Eigenvalues --- 0.01592 0.01711 0.01772 0.01923 0.02131 Eigenvalues --- 0.02248 0.02832 0.03305 0.04260 0.04625 Eigenvalues --- 0.04955 0.05089 0.05468 0.05626 0.05767 Eigenvalues --- 0.06135 0.06716 0.07539 0.09149 0.11167 Eigenvalues --- 0.12792 0.15819 0.29975 0.30406 0.31582 Eigenvalues --- 0.34376 0.34485 0.34722 0.34886 0.35052 Eigenvalues --- 0.35145 0.35227 0.35315 0.37502 0.38932 Eigenvalues --- 0.42196 0.658521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63481 -0.57142 -0.16238 -0.15261 0.14186 R1 D17 D36 D20 A16 1 0.13688 0.12646 -0.12519 0.11441 -0.11143 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05208 0.13688 -0.00058 -0.08437 2 R2 -0.58753 -0.57142 -0.00281 -0.00787 3 R3 0.00407 -0.00343 0.00002 0.00605 4 R4 0.00298 -0.00298 -0.00030 0.00773 5 R5 -0.05372 -0.15261 -0.00085 0.01180 6 R6 0.00005 -0.00028 -0.00026 0.01592 7 R7 0.57971 0.63481 0.00055 0.01711 8 R8 -0.00414 0.00012 0.00001 0.01772 9 R9 -0.00306 0.00123 0.00001 0.01923 10 R10 -0.05196 -0.16238 0.00041 0.02131 11 R11 -0.00304 0.00216 0.00103 0.02248 12 R12 -0.00414 -0.00005 -0.00056 0.02832 13 R13 0.05334 0.14186 -0.00003 0.03305 14 R14 0.00004 -0.00139 -0.00082 0.04260 15 R15 0.00299 -0.00221 -0.00097 0.04625 16 R16 0.00407 -0.00362 -0.00300 0.04955 17 A1 0.11004 0.10189 -0.00047 0.05089 18 A2 -0.04868 -0.03170 -0.00021 0.05468 19 A3 -0.02062 -0.03358 -0.00193 0.05626 20 A4 0.04512 -0.01424 -0.00289 0.05767 21 A5 -0.00135 0.01479 -0.00194 0.06135 22 A6 -0.02511 0.00192 0.00025 0.06716 23 A7 0.00361 0.01362 0.00121 0.07539 24 A8 -0.00765 -0.00264 0.00020 0.09149 25 A9 0.00278 -0.01722 0.00268 0.11167 26 A10 -0.10687 -0.09820 -0.00233 0.12792 27 A11 0.04841 0.04064 0.00165 0.15819 28 A12 0.02511 0.04424 0.00095 0.29975 29 A13 -0.04537 -0.01325 0.00184 0.30406 30 A14 -0.00211 -0.02291 -0.00126 0.31582 31 A15 0.02573 0.00098 0.00001 0.34376 32 A16 -0.10623 -0.11143 -0.00014 0.34485 33 A17 -0.00495 -0.01650 0.00040 0.34722 34 A18 -0.04343 0.00209 0.00041 0.34886 35 A19 0.02457 0.04650 0.00056 0.35052 36 A20 0.05375 0.03675 0.00003 0.35145 37 A21 0.02818 0.00307 -0.00076 0.35227 38 A22 -0.00482 0.01679 -0.00059 0.35315 39 A23 0.00721 -0.02565 -0.00177 0.37502 40 A24 -0.00358 0.01464 0.00009 0.38932 41 A25 0.11076 0.09432 0.00346 0.42196 42 A26 0.00308 0.03641 0.01865 0.65852 43 A27 0.04197 -0.00610 0.000001000.00000 44 A28 -0.02733 -0.05866 0.000001000.00000 45 A29 -0.05298 -0.02358 0.000001000.00000 46 A30 -0.02848 -0.00380 0.000001000.00000 47 D1 0.05259 0.04974 0.000001000.00000 48 D2 0.05397 0.06650 0.000001000.00000 49 D3 0.16015 0.08637 0.000001000.00000 50 D4 0.16154 0.10313 0.000001000.00000 51 D5 -0.00821 -0.02002 0.000001000.00000 52 D6 -0.00683 -0.00325 0.000001000.00000 53 D7 -0.00417 -0.01597 0.000001000.00000 54 D8 -0.00851 0.00458 0.000001000.00000 55 D9 0.01193 -0.00021 0.000001000.00000 56 D10 -0.01471 -0.01561 0.000001000.00000 57 D11 -0.01905 0.00494 0.000001000.00000 58 D12 0.00138 0.00015 0.000001000.00000 59 D13 0.00326 -0.01865 0.000001000.00000 60 D14 -0.00107 0.00190 0.000001000.00000 61 D15 0.01936 -0.00289 0.000001000.00000 62 D16 0.06287 0.06524 0.000001000.00000 63 D17 0.16575 0.12646 0.000001000.00000 64 D18 -0.00005 -0.00887 0.000001000.00000 65 D19 0.05811 0.05318 0.000001000.00000 66 D20 0.16099 0.11441 0.000001000.00000 67 D21 -0.00481 -0.02092 0.000001000.00000 68 D22 0.00301 -0.00356 0.000001000.00000 69 D23 -0.00483 0.00607 0.000001000.00000 70 D24 0.01395 0.00534 0.000001000.00000 71 D25 -0.01150 -0.00736 0.000001000.00000 72 D26 -0.01933 0.00227 0.000001000.00000 73 D27 -0.00056 0.00155 0.000001000.00000 74 D28 0.00663 -0.01470 0.000001000.00000 75 D29 -0.00120 -0.00507 0.000001000.00000 76 D30 0.01757 -0.00579 0.000001000.00000 77 D31 -0.05832 -0.04889 0.000001000.00000 78 D32 -0.05499 -0.06422 0.000001000.00000 79 D33 -0.00089 0.01533 0.000001000.00000 80 D34 0.00243 0.00000 0.000001000.00000 81 D35 -0.16426 -0.10986 0.000001000.00000 82 D36 -0.16093 -0.12519 0.000001000.00000 83 D37 -0.05352 -0.04940 0.000001000.00000 84 D38 0.00454 0.02429 0.000001000.00000 85 D39 -0.15991 -0.09892 0.000001000.00000 86 D40 -0.05344 -0.04679 0.000001000.00000 87 D41 0.00462 0.02690 0.000001000.00000 88 D42 -0.15983 -0.09630 0.000001000.00000 RFO step: Lambda0=3.930394549D-06 Lambda=-8.90175625D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.07240344 RMS(Int)= 0.00298693 Iteration 2 RMS(Cart)= 0.00338713 RMS(Int)= 0.00090791 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00090790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64781 -0.00070 0.00000 -0.00709 -0.00678 2.64102 R2 3.78312 0.00957 0.00000 0.15961 0.15940 3.94253 R3 2.05839 -0.00018 0.00000 -0.00398 -0.00398 2.05441 R4 2.05865 -0.00083 0.00000 -0.00310 -0.00310 2.05556 R5 2.66693 -0.00279 0.00000 -0.01487 -0.01458 2.65236 R6 2.07430 -0.00464 0.00000 -0.01540 -0.01540 2.05890 R7 3.73062 0.00832 0.00000 0.13763 0.13781 3.86843 R8 2.05847 0.00015 0.00000 -0.00049 -0.00049 2.05798 R9 2.05586 -0.00008 0.00000 -0.00249 -0.00249 2.05337 R10 2.66456 -0.00095 0.00000 -0.00961 -0.00976 2.65481 R11 2.05970 -0.00013 0.00000 -0.00199 -0.00199 2.05771 R12 2.05734 0.00022 0.00000 -0.00226 -0.00226 2.05507 R13 2.66456 -0.00348 0.00000 -0.01461 -0.01502 2.64954 R14 2.07135 -0.00332 0.00000 -0.00020 -0.00020 2.07115 R15 2.05954 -0.00037 0.00000 -0.00369 -0.00369 2.05585 R16 2.05883 -0.00013 0.00000 -0.00077 -0.00077 2.05806 A1 1.83099 -0.00035 0.00000 -0.05035 -0.05053 1.78046 A2 2.06918 0.00017 0.00000 0.01896 0.01639 2.08557 A3 2.07936 -0.00171 0.00000 -0.02870 -0.02789 2.05147 A4 1.75793 0.00222 0.00000 -0.05819 -0.05814 1.69978 A5 1.66066 0.00009 0.00000 0.09408 0.09425 1.75491 A6 1.96824 0.00041 0.00000 0.02146 0.02293 1.99117 A7 2.06865 0.00563 0.00000 0.04471 0.04366 2.11231 A8 2.03005 -0.00220 0.00000 -0.01692 -0.01679 2.01327 A9 2.03668 -0.00281 0.00000 -0.00606 -0.00612 2.03057 A10 1.85807 -0.00122 0.00000 -0.06327 -0.06421 1.79386 A11 2.04148 0.00029 0.00000 -0.00271 -0.00502 2.03646 A12 2.09095 -0.00201 0.00000 -0.00238 -0.00133 2.08961 A13 1.77693 0.00302 0.00000 -0.03541 -0.03698 1.73994 A14 1.64564 0.00084 0.00000 0.07800 0.07875 1.72439 A15 1.96536 0.00016 0.00000 0.02226 0.02289 1.98825 A16 1.87120 -0.00002 0.00000 -0.00602 -0.00681 1.86439 A17 1.68467 -0.00167 0.00000 -0.03970 -0.03970 1.64497 A18 1.76245 0.00259 0.00000 -0.02749 -0.02683 1.73562 A19 2.01899 0.00027 0.00000 -0.00189 -0.00233 2.01666 A20 2.09252 -0.00122 0.00000 0.03281 0.03221 2.12473 A21 1.95955 0.00034 0.00000 0.01596 0.01460 1.97415 A22 2.04214 0.00493 0.00000 0.01477 0.01286 2.05500 A23 2.04867 -0.00178 0.00000 0.02283 0.02058 2.06925 A24 2.05785 -0.00241 0.00000 0.01887 0.01665 2.07450 A25 1.88000 -0.00129 0.00000 -0.02754 -0.02831 1.85169 A26 1.66730 -0.00256 0.00000 -0.05961 -0.05899 1.60832 A27 1.77854 0.00321 0.00000 0.01868 0.01946 1.79800 A28 2.03232 0.00110 0.00000 0.03684 0.03547 2.06779 A29 2.07699 -0.00110 0.00000 -0.00454 -0.00494 2.07204 A30 1.95623 0.00047 0.00000 0.01392 0.01350 1.96972 D1 1.10320 -0.00213 0.00000 0.11522 0.11517 1.21836 D2 -1.46334 -0.00224 0.00000 0.07953 0.07955 -1.38379 D3 3.04662 0.00047 0.00000 0.01769 0.01744 3.06406 D4 0.48009 0.00036 0.00000 -0.01800 -0.01817 0.46191 D5 -0.72518 -0.00129 0.00000 0.04509 0.04485 -0.68034 D6 2.99146 -0.00141 0.00000 0.00940 0.00923 3.00070 D7 -0.08086 0.00083 0.00000 -0.08120 -0.07894 -0.15980 D8 -2.17594 0.00111 0.00000 -0.08788 -0.08684 -2.26278 D9 2.11791 0.00068 0.00000 -0.08979 -0.08816 2.02975 D10 -2.23864 -0.00021 0.00000 -0.05596 -0.05667 -2.29532 D11 1.94946 0.00007 0.00000 -0.06264 -0.06457 1.88489 D12 -0.03987 -0.00036 0.00000 -0.06455 -0.06589 -0.10577 D13 2.04844 -0.00106 0.00000 -0.09081 -0.09003 1.95841 D14 -0.04664 -0.00078 0.00000 -0.09749 -0.09792 -0.14457 D15 -2.03598 -0.00122 0.00000 -0.09940 -0.09925 -2.13523 D16 -1.03354 0.00255 0.00000 -0.02633 -0.02677 -1.06031 D17 -3.00474 -0.00054 0.00000 0.06202 0.06141 -2.94333 D18 0.79933 0.00184 0.00000 0.02682 0.02654 0.82587 D19 1.53085 0.00287 0.00000 0.00606 0.00595 1.53680 D20 -0.44035 -0.00022 0.00000 0.09441 0.09412 -0.34622 D21 -2.91947 0.00216 0.00000 0.05920 0.05926 -2.86021 D22 -0.08511 -0.00032 0.00000 -0.08808 -0.08993 -0.17504 D23 2.00012 -0.00074 0.00000 -0.10869 -0.11028 1.88984 D24 -2.28892 -0.00028 0.00000 -0.10842 -0.10969 -2.39861 D25 2.06193 0.00094 0.00000 -0.13636 -0.13583 1.92610 D26 -2.13602 0.00053 0.00000 -0.15696 -0.15619 -2.29221 D27 -0.14188 0.00099 0.00000 -0.15670 -0.15559 -0.29747 D28 -2.22855 0.00185 0.00000 -0.09901 -0.09920 -2.32775 D29 -0.14332 0.00144 0.00000 -0.11962 -0.11955 -0.26287 D30 1.85082 0.00190 0.00000 -0.11935 -0.11895 1.73187 D31 1.07638 -0.00112 0.00000 0.08042 0.08046 1.15683 D32 -1.52099 -0.00171 0.00000 -0.02952 -0.02953 -1.55053 D33 -0.77919 0.00078 0.00000 0.13259 0.13283 -0.64636 D34 2.90662 0.00018 0.00000 0.02265 0.02284 2.92947 D35 3.06754 0.00150 0.00000 0.05967 0.05916 3.12669 D36 0.47017 0.00090 0.00000 -0.05027 -0.05083 0.41933 D37 -0.99594 0.00172 0.00000 0.01605 0.01702 -0.97892 D38 0.85018 -0.00166 0.00000 -0.05556 -0.05601 0.79417 D39 -3.00533 -0.00078 0.00000 0.01559 0.01619 -2.98914 D40 1.59851 0.00253 0.00000 0.12783 0.12859 1.72710 D41 -2.83856 -0.00084 0.00000 0.05622 0.05556 -2.78300 D42 -0.41088 0.00003 0.00000 0.12736 0.12776 -0.28312 Item Value Threshold Converged? Maximum Force 0.009574 0.000450 NO RMS Force 0.002198 0.000300 NO Maximum Displacement 0.250857 0.001800 NO RMS Displacement 0.073106 0.001200 NO Predicted change in Energy=-3.927435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562660 2.708876 -0.018658 2 6 0 1.376597 1.573148 -0.047460 3 6 0 0.887395 0.344229 -0.516971 4 6 0 -0.653744 -0.051551 0.770972 5 6 0 -0.564889 0.887522 1.812069 6 6 0 -0.790690 2.234891 1.496734 7 1 0 0.943432 3.629361 0.416788 8 1 0 2.138032 1.525058 0.730337 9 1 0 0.050896 0.644668 2.685604 10 1 0 -1.643618 2.484889 0.869388 11 1 0 -0.586192 2.990860 2.253557 12 1 0 -0.118159 2.861027 -0.853250 13 1 0 1.508577 -0.531385 -0.334134 14 1 0 0.336193 0.305742 -1.452593 15 1 0 -1.428872 0.140104 0.030611 16 1 0 -0.477457 -1.111291 0.939865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397570 0.000000 3 C 2.438303 1.403567 0.000000 4 C 3.118190 2.726126 2.047083 0.000000 5 C 2.817846 2.774400 2.797985 1.404862 0.000000 6 C 2.086296 2.742184 3.231962 2.402770 1.402079 7 H 1.087149 2.152015 3.415719 4.028093 3.426298 8 H 2.108132 1.089525 2.124671 3.206457 2.980332 9 H 3.440333 3.176350 3.323625 2.155704 1.096008 10 H 2.388819 3.285359 3.593111 2.724530 2.145667 11 H 2.561705 3.340229 4.105111 3.385098 2.149278 12 H 1.087754 2.131249 2.731024 3.377581 3.346373 13 H 3.390218 2.128066 1.089035 2.475305 3.304353 14 H 2.807581 2.159435 1.086598 2.460056 3.436340 15 H 3.250725 3.151248 2.388850 1.088893 2.116292 16 H 4.073608 3.408598 2.470572 1.087498 2.182576 6 7 8 9 10 6 C 0.000000 7 H 2.473461 0.000000 8 H 3.109444 2.439974 0.000000 9 H 2.156499 3.853899 2.992373 0.000000 10 H 1.087910 2.864872 3.904035 3.091348 0.000000 11 H 1.089077 2.474097 3.448213 2.469243 1.813857 12 H 2.523246 1.824914 3.063162 4.179032 2.331520 13 H 4.036210 4.265569 2.399640 3.553415 4.525783 14 H 3.700002 3.861317 3.081970 4.161844 3.749657 15 H 2.635323 4.236965 3.889797 3.081118 2.499536 16 H 3.406634 4.976577 3.719545 2.531829 3.781192 11 12 13 14 15 11 H 0.000000 12 H 3.144544 0.000000 13 H 4.846691 3.797922 0.000000 14 H 4.668640 2.663668 1.823792 0.000000 15 H 3.711928 3.146839 3.035217 2.311446 0.000000 16 H 4.308742 4.373061 2.429752 2.897217 1.816018 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 -0.717669 1.411985 0.244022 2 6 0 -1.310823 0.350280 -0.444564 3 6 0 -1.323686 -0.945137 0.095557 4 6 0 0.668443 -1.381021 0.274373 5 6 0 1.368535 -0.368453 -0.402544 6 6 0 1.308577 0.929965 0.123135 7 1 0 -0.657356 2.389257 -0.228413 8 1 0 -1.274526 0.420678 -1.531207 9 1 0 1.572890 -0.497452 -1.471577 10 1 0 1.446097 1.062830 1.194109 11 1 0 1.721560 1.750815 -0.461450 12 1 0 -0.849770 1.447972 1.323125 13 1 0 -1.628318 -1.750126 -0.571668 14 1 0 -1.620085 -1.094571 1.130212 15 1 0 0.669974 -1.307305 1.360767 16 1 0 0.659279 -2.407811 -0.083773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4826145 3.8607336 2.4273731 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7127658931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537813789 A.U. after 14 cycles Convg = 0.9241D-08 -V/T = 2.0101 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 0.011088114 -0.000079871 -0.001487334 2 6 -0.003862930 0.005455020 -0.003684891 3 6 0.007820534 -0.000994435 0.007075620 4 6 -0.003201642 -0.001493059 0.000718267 5 6 -0.004036629 -0.001453549 -0.002685782 6 6 -0.003720107 -0.001890491 0.007548680 7 1 0.001521916 0.000709025 -0.002072578 8 1 0.002642292 -0.000541260 -0.000821358 9 1 -0.001041818 0.001496546 -0.003681232 10 1 0.001392314 -0.000657089 -0.002364184 11 1 -0.000646343 -0.000323221 0.000308907 12 1 -0.004338601 0.000007780 0.002174461 13 1 0.000958764 0.000134858 -0.004639230 14 1 -0.003956767 0.000424917 0.001114630 15 1 0.000373372 -0.001026337 -0.001161727 16 1 -0.000992469 0.000231166 0.003657751 ------------------------------------------------------------------- Cartesian Forces: Max 0.011088114 RMS 0.003320445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006484559 RMS 0.002195773 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08428 -0.00017 0.00733 0.00910 0.01289 Eigenvalues --- 0.01611 0.01782 0.01907 0.01976 0.02148 Eigenvalues --- 0.02280 0.02850 0.03330 0.04473 0.04689 Eigenvalues --- 0.05104 0.05300 0.05536 0.05720 0.05970 Eigenvalues --- 0.06311 0.06758 0.07659 0.09529 0.11430 Eigenvalues --- 0.12936 0.16157 0.30142 0.30565 0.31653 Eigenvalues --- 0.34378 0.34489 0.34725 0.34892 0.35060 Eigenvalues --- 0.35144 0.35233 0.35321 0.37596 0.38865 Eigenvalues --- 0.42297 0.670721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62833 -0.57668 -0.16374 -0.15046 0.14260 R1 D17 D36 A16 D35 1 0.13700 0.12450 -0.12387 -0.11542 -0.11464 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05111 0.13700 -0.00162 -0.08428 2 R2 -0.58711 -0.57668 -0.00187 -0.00017 3 R3 0.00403 -0.00328 0.00053 0.00733 4 R4 0.00295 -0.00282 0.00087 0.00910 5 R5 -0.05249 -0.15046 -0.00234 0.01289 6 R6 -0.00003 0.00047 -0.00041 0.01611 7 R7 0.57870 0.62833 -0.00044 0.01782 8 R8 -0.00415 0.00010 0.00176 0.01907 9 R9 -0.00309 0.00140 -0.00259 0.01976 10 R10 -0.05418 -0.16374 0.00103 0.02148 11 R11 -0.00306 0.00227 0.00097 0.02280 12 R12 -0.00417 0.00007 -0.00042 0.02850 13 R13 0.05426 0.14260 0.00082 0.03330 14 R14 0.00005 -0.00154 0.00353 0.04473 15 R15 0.00295 -0.00208 0.00051 0.04689 16 R16 0.00405 -0.00361 -0.00077 0.05104 17 A1 0.11036 0.10465 0.00380 0.05300 18 A2 -0.04152 -0.02861 0.00241 0.05536 19 A3 -0.02373 -0.03542 -0.00162 0.05720 20 A4 0.04437 -0.01244 -0.00293 0.05970 21 A5 0.00044 0.01251 0.00450 0.06311 22 A6 -0.02645 0.00203 0.00107 0.06758 23 A7 0.01012 0.01902 0.00048 0.07659 24 A8 -0.01241 -0.00558 -0.00080 0.09529 25 A9 0.00137 -0.01904 -0.00391 0.11430 26 A10 -0.10444 -0.09360 0.00092 0.12936 27 A11 0.03829 0.03334 -0.00397 0.16157 28 A12 0.02926 0.04767 -0.00088 0.30142 29 A13 -0.04722 -0.01166 0.00387 0.30565 30 A14 -0.00377 -0.02768 0.00378 0.31653 31 A15 0.02712 -0.00009 -0.00032 0.34378 32 A16 -0.10787 -0.11542 0.00074 0.34489 33 A17 -0.00380 -0.01310 -0.00059 0.34725 34 A18 -0.04183 0.00654 -0.00070 0.34892 35 A19 0.01736 0.04046 -0.00104 0.35060 36 A20 0.05347 0.03490 -0.00006 0.35144 37 A21 0.02436 -0.00012 0.00093 0.35233 38 A22 -0.01147 0.00976 0.00005 0.35321 39 A23 0.01074 -0.02528 0.00266 0.37596 40 A24 -0.00052 0.01748 -0.00088 0.38865 41 A25 0.11026 0.09591 0.00235 0.42297 42 A26 0.00034 0.03556 0.01590 0.67072 43 A27 0.04317 -0.00613 0.000001000.00000 44 A28 -0.02117 -0.05509 0.000001000.00000 45 A29 -0.05049 -0.02185 0.000001000.00000 46 A30 -0.02485 -0.00190 0.000001000.00000 47 D1 0.05230 0.04603 0.000001000.00000 48 D2 0.05406 0.06321 0.000001000.00000 49 D3 0.16168 0.08787 0.000001000.00000 50 D4 0.16344 0.10505 0.000001000.00000 51 D5 -0.00746 -0.01991 0.000001000.00000 52 D6 -0.00569 -0.00274 0.000001000.00000 53 D7 -0.01116 -0.01849 0.000001000.00000 54 D8 -0.01233 0.00688 0.000001000.00000 55 D9 0.00711 0.00013 0.000001000.00000 56 D10 -0.01370 -0.01411 0.000001000.00000 57 D11 -0.01487 0.01125 0.000001000.00000 58 D12 0.00457 0.00451 0.000001000.00000 59 D13 0.00176 -0.01581 0.000001000.00000 60 D14 0.00059 0.00956 0.000001000.00000 61 D15 0.02003 0.00281 0.000001000.00000 62 D16 0.06574 0.06772 0.000001000.00000 63 D17 0.16932 0.12450 0.000001000.00000 64 D18 0.00308 -0.00915 0.000001000.00000 65 D19 0.05998 0.05445 0.000001000.00000 66 D20 0.16357 0.11124 0.000001000.00000 67 D21 -0.00267 -0.02242 0.000001000.00000 68 D22 0.00364 0.00146 0.000001000.00000 69 D23 -0.00585 0.01134 0.000001000.00000 70 D24 0.01177 0.00942 0.000001000.00000 71 D25 -0.00682 0.00217 0.000001000.00000 72 D26 -0.01630 0.01205 0.000001000.00000 73 D27 0.00132 0.01012 0.000001000.00000 74 D28 0.00843 -0.00830 0.000001000.00000 75 D29 -0.00106 0.00158 0.000001000.00000 76 D30 0.01656 -0.00035 0.000001000.00000 77 D31 -0.05650 -0.05160 0.000001000.00000 78 D32 -0.05331 -0.06084 0.000001000.00000 79 D33 0.00135 0.01174 0.000001000.00000 80 D34 0.00454 0.00250 0.000001000.00000 81 D35 -0.16618 -0.11464 0.000001000.00000 82 D36 -0.16299 -0.12387 0.000001000.00000 83 D37 -0.05139 -0.05032 0.000001000.00000 84 D38 0.00800 0.02905 0.000001000.00000 85 D39 -0.15916 -0.10097 0.000001000.00000 86 D40 -0.05175 -0.05194 0.000001000.00000 87 D41 0.00765 0.02744 0.000001000.00000 88 D42 -0.15951 -0.10259 0.000001000.00000 RFO step: Lambda0=3.100130909D-05 Lambda=-3.79084572D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.10724491 RMS(Int)= 0.00603291 Iteration 2 RMS(Cart)= 0.00682023 RMS(Int)= 0.00124082 Iteration 3 RMS(Cart)= 0.00002291 RMS(Int)= 0.00124063 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 -0.00299 0.00000 -0.00457 -0.00439 2.63663 R2 3.94253 0.00648 0.00000 0.02098 0.02161 3.96413 R3 2.05441 0.00030 0.00000 -0.00045 -0.00045 2.05396 R4 2.05556 0.00105 0.00000 0.00172 0.00172 2.05728 R5 2.65236 0.00119 0.00000 0.01563 0.01534 2.66770 R6 2.05890 0.00129 0.00000 0.01722 0.01722 2.07613 R7 3.86843 0.00456 0.00000 0.01503 0.01437 3.88279 R8 2.05798 -0.00034 0.00000 -0.00052 -0.00052 2.05746 R9 2.05337 0.00103 0.00000 -0.00142 -0.00142 2.05195 R10 2.65481 -0.00226 0.00000 -0.02483 -0.02487 2.62994 R11 2.05771 0.00035 0.00000 0.00297 0.00297 2.06068 R12 2.05507 0.00018 0.00000 -0.00044 -0.00044 2.05463 R13 2.64954 -0.00114 0.00000 -0.00491 -0.00473 2.64481 R14 2.07115 -0.00385 0.00000 -0.00831 -0.00831 2.06284 R15 2.05585 0.00012 0.00000 -0.00180 -0.00180 2.05406 R16 2.05806 -0.00013 0.00000 -0.00087 -0.00087 2.05719 A1 1.78046 0.00078 0.00000 0.02818 0.02419 1.80466 A2 2.08557 -0.00134 0.00000 0.01971 0.01872 2.10428 A3 2.05147 0.00217 0.00000 -0.01666 -0.01612 2.03535 A4 1.69978 0.00443 0.00000 0.04522 0.04525 1.74503 A5 1.75491 -0.00641 0.00000 -0.07297 -0.07162 1.68329 A6 1.99117 -0.00025 0.00000 -0.00435 -0.00362 1.98756 A7 2.11231 0.00178 0.00000 -0.03817 -0.04002 2.07229 A8 2.01327 0.00041 0.00000 0.01580 0.01611 2.02938 A9 2.03057 -0.00213 0.00000 0.02073 0.02185 2.05241 A10 1.79386 0.00343 0.00000 0.08288 0.07888 1.87274 A11 2.03646 -0.00080 0.00000 0.00019 -0.00320 2.03325 A12 2.08961 0.00036 0.00000 0.05287 0.05562 2.14524 A13 1.73994 0.00361 0.00000 0.04032 0.04094 1.78089 A14 1.72439 -0.00607 0.00000 -0.19018 -0.18890 1.53550 A15 1.98825 -0.00016 0.00000 -0.01494 -0.01626 1.97198 A16 1.86439 -0.00160 0.00000 -0.09398 -0.09577 1.76862 A17 1.64497 -0.00140 0.00000 0.02048 0.01985 1.66482 A18 1.73562 0.00395 0.00000 0.03799 0.03880 1.77441 A19 2.01666 0.00091 0.00000 0.01509 0.01497 2.03163 A20 2.12473 -0.00167 0.00000 -0.00480 -0.00449 2.12025 A21 1.97415 0.00023 0.00000 0.01596 0.01498 1.98913 A22 2.05500 0.00400 0.00000 0.05180 0.04999 2.10499 A23 2.06925 -0.00144 0.00000 -0.03654 -0.03628 2.03297 A24 2.07450 -0.00268 0.00000 0.00581 0.00564 2.08013 A25 1.85169 0.00052 0.00000 -0.04026 -0.04268 1.80901 A26 1.60832 -0.00212 0.00000 -0.01017 -0.00855 1.59977 A27 1.79800 0.00078 0.00000 0.06442 0.06434 1.86234 A28 2.06779 -0.00040 0.00000 0.02143 0.02134 2.08913 A29 2.07204 0.00020 0.00000 -0.04098 -0.03965 2.03239 A30 1.96972 0.00062 0.00000 0.01574 0.01516 1.98489 D1 1.21836 -0.00542 0.00000 -0.02949 -0.02964 1.18873 D2 -1.38379 -0.00485 0.00000 -0.03364 -0.03313 -1.41692 D3 3.06406 -0.00006 0.00000 0.05099 0.05054 3.11461 D4 0.46191 0.00051 0.00000 0.04684 0.04705 0.50896 D5 -0.68034 0.00089 0.00000 0.04703 0.04718 -0.63316 D6 3.00070 0.00146 0.00000 0.04287 0.04368 3.04438 D7 -0.15980 -0.00083 0.00000 -0.14557 -0.14451 -0.30432 D8 -2.26278 0.00024 0.00000 -0.15612 -0.15577 -2.41855 D9 2.02975 0.00006 0.00000 -0.17898 -0.17924 1.85050 D10 -2.29532 -0.00112 0.00000 -0.18974 -0.18964 -2.48496 D11 1.88489 -0.00004 0.00000 -0.20029 -0.20090 1.68400 D12 -0.10577 -0.00023 0.00000 -0.22316 -0.22437 -0.33014 D13 1.95841 -0.00054 0.00000 -0.18023 -0.17937 1.77903 D14 -0.14457 0.00053 0.00000 -0.19078 -0.19063 -0.33520 D15 -2.13523 0.00035 0.00000 -0.21364 -0.21410 -2.34933 D16 -1.06031 0.00412 0.00000 0.15144 0.15375 -0.90655 D17 -2.94333 -0.00191 0.00000 0.05360 0.05519 -2.88814 D18 0.82587 -0.00085 0.00000 -0.00361 -0.00340 0.82247 D19 1.53680 0.00430 0.00000 0.15396 0.15529 1.69209 D20 -0.34622 -0.00174 0.00000 0.05612 0.05673 -0.28950 D21 -2.86021 -0.00068 0.00000 -0.00109 -0.00187 -2.86208 D22 -0.17504 -0.00013 0.00000 -0.14393 -0.14568 -0.32071 D23 1.88984 -0.00009 0.00000 -0.14312 -0.14541 1.74444 D24 -2.39861 0.00047 0.00000 -0.11638 -0.11806 -2.51667 D25 1.92610 0.00146 0.00000 -0.10165 -0.10057 1.82553 D26 -2.29221 0.00150 0.00000 -0.10084 -0.10030 -2.39251 D27 -0.29747 0.00205 0.00000 -0.07410 -0.07296 -0.37043 D28 -2.32775 0.00060 0.00000 -0.15768 -0.15630 -2.48404 D29 -0.26287 0.00064 0.00000 -0.15686 -0.15603 -0.41890 D30 1.73187 0.00119 0.00000 -0.13012 -0.12868 1.60318 D31 1.15683 -0.00268 0.00000 0.11719 0.11407 1.27090 D32 -1.55053 -0.00171 0.00000 0.06442 0.06263 -1.48789 D33 -0.64636 -0.00050 0.00000 0.13937 0.13855 -0.50781 D34 2.92947 0.00046 0.00000 0.08660 0.08711 3.01657 D35 3.12669 0.00025 0.00000 0.08926 0.08818 -3.06831 D36 0.41933 0.00121 0.00000 0.03648 0.03674 0.45608 D37 -0.97892 0.00135 0.00000 0.00101 0.00033 -0.97859 D38 0.79417 -0.00106 0.00000 -0.02725 -0.02828 0.76589 D39 -2.98914 -0.00015 0.00000 -0.02784 -0.02830 -3.01744 D40 1.72710 0.00070 0.00000 0.04322 0.04293 1.77003 D41 -2.78300 -0.00170 0.00000 0.01496 0.01432 -2.76867 D42 -0.28312 -0.00080 0.00000 0.01437 0.01430 -0.26882 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.298127 0.001800 NO RMS Displacement 0.108454 0.001200 NO Predicted change in Energy=-3.006662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543187 2.698361 -0.039101 2 6 0 1.428198 1.619752 -0.047433 3 6 0 0.946175 0.349335 -0.430249 4 6 0 -0.723465 -0.037611 0.703023 5 6 0 -0.563714 0.871399 1.744665 6 6 0 -0.767086 2.239945 1.533638 7 1 0 0.876330 3.684286 0.274498 8 1 0 2.243870 1.654228 0.687752 9 1 0 0.058825 0.548571 2.581229 10 1 0 -1.626028 2.574179 0.957456 11 1 0 -0.508959 2.901387 2.358838 12 1 0 -0.210433 2.717006 -0.824529 13 1 0 1.582313 -0.502512 -0.195555 14 1 0 0.335549 0.191762 -1.314200 15 1 0 -1.439381 0.235044 -0.073014 16 1 0 -0.635218 -1.108985 0.865843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395246 0.000000 3 C 2.415227 1.411685 0.000000 4 C 3.104947 2.817745 2.054685 0.000000 5 C 2.782956 2.781971 2.698623 1.391703 0.000000 6 C 2.097729 2.775553 3.219708 2.424682 1.399575 7 H 1.086911 2.161133 3.409317 4.073757 3.485320 8 H 2.123877 1.098639 2.153296 3.415792 3.100390 9 H 3.423788 3.151582 3.145804 2.117367 1.091609 10 H 2.390405 3.353957 3.673130 2.775032 2.155846 11 H 2.626469 3.344444 4.050851 3.380155 2.121570 12 H 1.088663 2.119659 2.664406 3.191321 3.183054 13 H 3.368954 2.133002 1.088759 2.517973 3.202736 14 H 2.819934 2.199485 1.085847 2.289828 3.259944 15 H 3.162223 3.184506 2.414861 1.090464 2.115585 16 H 4.086985 3.540871 2.511445 1.087263 2.167801 6 7 8 9 10 6 C 0.000000 7 H 2.524356 0.000000 8 H 3.181893 2.482353 0.000000 9 H 2.154140 3.977691 3.095505 0.000000 10 H 1.086959 2.821447 3.986874 3.094908 0.000000 11 H 1.088618 2.622295 3.453405 2.430552 1.821751 12 H 2.469494 1.823333 3.072473 4.046454 2.280302 13 H 4.003855 4.271842 2.422688 3.337112 4.592267 14 H 3.677097 3.874806 3.128627 3.921512 3.831986 15 H 2.655737 4.168999 4.019849 3.063973 2.562862 16 H 3.417407 5.060624 3.994523 2.484298 3.815206 11 12 13 14 15 11 H 0.000000 12 H 3.202645 0.000000 13 H 4.741822 3.738294 0.000000 14 H 4.641818 2.629587 1.813230 0.000000 15 H 3.726792 2.869707 3.112818 2.166285 0.000000 16 H 4.281129 4.204284 2.532157 2.717889 1.826073 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 -0.954245 1.227946 0.325340 2 6 0 -1.412336 0.133143 -0.408329 3 6 0 -1.090379 -1.166413 0.039278 4 6 0 0.943961 -1.229184 0.320792 5 6 0 1.357248 -0.128617 -0.424045 6 6 0 1.122726 1.172106 0.036312 7 1 0 -1.163384 2.241823 -0.005855 8 1 0 -1.524326 0.285452 -1.490579 9 1 0 1.516270 -0.295002 -1.491115 10 1 0 1.306259 1.415363 1.079683 11 1 0 1.364838 1.980752 -0.651121 12 1 0 -0.930114 1.114075 1.407763 13 1 0 -1.246517 -1.977192 -0.670408 14 1 0 -1.204345 -1.479622 1.072707 15 1 0 0.901876 -1.094771 1.402121 16 1 0 1.177593 -2.244764 0.010705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4849188 3.8525797 2.4399000 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8515087201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536903132 A.U. after 14 cycles Convg = 0.9523D-08 -V/T = 2.0100 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 0.007292598 0.002913746 -0.003052198 2 6 -0.006704468 -0.003015770 -0.001703813 3 6 0.008794613 -0.003595612 0.005133893 4 6 -0.001001582 0.001734025 -0.000978610 5 6 -0.012131226 -0.001250900 0.005289225 6 6 0.000674965 -0.004107791 0.007316068 7 1 0.000702050 0.000521204 0.000296744 8 1 -0.001839908 -0.001623772 -0.005884450 9 1 0.000117650 0.002906293 0.000181245 10 1 0.000448461 -0.001141172 -0.001365688 11 1 0.000176220 0.002847851 -0.001979281 12 1 -0.002032553 0.001242011 0.001650240 13 1 0.000995260 -0.000937305 -0.003621557 14 1 0.003353523 0.005645099 -0.003329780 15 1 -0.000316664 -0.002363894 0.000947634 16 1 0.001471061 0.000225987 0.001100327 ------------------------------------------------------------------- Cartesian Forces: Max 0.012131226 RMS 0.003680217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008939960 RMS 0.002281638 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08413 -0.00051 0.00834 0.00908 0.01403 Eigenvalues --- 0.01614 0.01768 0.01935 0.02068 0.02142 Eigenvalues --- 0.02320 0.03134 0.03561 0.04464 0.04706 Eigenvalues --- 0.05088 0.05357 0.05584 0.05773 0.06073 Eigenvalues --- 0.06385 0.06862 0.07818 0.09624 0.11534 Eigenvalues --- 0.12632 0.16149 0.30112 0.30576 0.31693 Eigenvalues --- 0.34377 0.34491 0.34723 0.34891 0.35059 Eigenvalues --- 0.35144 0.35231 0.35320 0.37652 0.38510 Eigenvalues --- 0.42154 0.674481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62875 -0.57723 -0.16126 -0.15282 0.14285 R1 D17 D36 A16 D20 1 0.13678 0.12727 -0.12222 -0.11320 0.11291 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05152 0.13678 0.00096 -0.08413 2 R2 -0.58643 -0.57723 -0.00068 -0.00051 3 R3 0.00406 -0.00328 -0.00167 0.00834 4 R4 0.00298 -0.00284 0.00119 0.00908 5 R5 -0.05598 -0.15282 0.00121 0.01403 6 R6 0.00005 0.00069 0.00003 0.01614 7 R7 0.58061 0.62875 0.00044 0.01768 8 R8 -0.00414 0.00017 -0.00164 0.01935 9 R9 -0.00307 0.00129 -0.00177 0.02068 10 R10 -0.05037 -0.16126 0.00045 0.02142 11 R11 -0.00304 0.00232 -0.00077 0.02320 12 R12 -0.00415 0.00003 0.00453 0.03134 13 R13 0.05512 0.14285 -0.00753 0.03561 14 R14 0.00000 -0.00165 0.00018 0.04464 15 R15 0.00297 -0.00210 0.00065 0.04706 16 R16 0.00407 -0.00363 -0.00180 0.05088 17 A1 0.11079 0.10604 -0.00128 0.05357 18 A2 -0.05092 -0.03461 -0.00111 0.05584 19 A3 -0.01614 -0.02913 0.00265 0.05773 20 A4 0.04597 -0.00994 0.00196 0.06073 21 A5 -0.00181 0.00890 0.00185 0.06385 22 A6 -0.02517 0.00140 -0.00395 0.06862 23 A7 0.01482 0.02299 0.00758 0.07818 24 A8 -0.01232 -0.00663 0.00182 0.09624 25 A9 -0.00327 -0.02267 0.00554 0.11534 26 A10 -0.10638 -0.09431 0.00040 0.12632 27 A11 0.04354 0.03614 -0.00331 0.16149 28 A12 0.01997 0.04090 0.00056 0.30112 29 A13 -0.04446 -0.01021 0.00166 0.30576 30 A14 0.00018 -0.02643 -0.00308 0.31693 31 A15 0.01980 -0.00501 -0.00030 0.34377 32 A16 -0.10624 -0.11320 -0.00075 0.34491 33 A17 -0.00280 -0.01140 0.00010 0.34723 34 A18 -0.04455 0.00447 0.00031 0.34891 35 A19 0.01360 0.03593 0.00050 0.35059 36 A20 0.04949 0.03308 0.00149 0.35144 37 A21 0.02423 -0.00048 -0.00013 0.35231 38 A22 -0.01639 0.00497 0.00070 0.35320 39 A23 0.01449 -0.02295 -0.00432 0.37652 40 A24 0.00135 0.02024 -0.00352 0.38510 41 A25 0.10792 0.09315 0.00323 0.42154 42 A26 0.00228 0.03523 0.01305 0.67448 43 A27 0.04547 -0.00322 0.000001000.00000 44 A28 -0.02345 -0.05559 0.000001000.00000 45 A29 -0.04818 -0.02141 0.000001000.00000 46 A30 -0.02573 -0.00299 0.000001000.00000 47 D1 0.04659 0.03881 0.000001000.00000 48 D2 0.04926 0.05803 0.000001000.00000 49 D3 0.15973 0.08614 0.000001000.00000 50 D4 0.16240 0.10536 0.000001000.00000 51 D5 -0.00932 -0.02212 0.000001000.00000 52 D6 -0.00665 -0.00289 0.000001000.00000 53 D7 -0.01613 -0.02620 0.000001000.00000 54 D8 -0.01180 0.00445 0.000001000.00000 55 D9 0.00671 -0.00401 0.000001000.00000 56 D10 -0.02155 -0.02457 0.000001000.00000 57 D11 -0.01722 0.00608 0.000001000.00000 58 D12 0.00129 -0.00238 0.000001000.00000 59 D13 -0.00465 -0.02616 0.000001000.00000 60 D14 -0.00033 0.00449 0.000001000.00000 61 D15 0.01818 -0.00396 0.000001000.00000 62 D16 0.06416 0.07058 0.000001000.00000 63 D17 0.16769 0.12727 0.000001000.00000 64 D18 -0.00226 -0.01217 0.000001000.00000 65 D19 0.05881 0.05622 0.000001000.00000 66 D20 0.16235 0.11291 0.000001000.00000 67 D21 -0.00760 -0.02652 0.000001000.00000 68 D22 0.01118 0.00527 0.000001000.00000 69 D23 0.00172 0.01519 0.000001000.00000 70 D24 0.01705 0.01247 0.000001000.00000 71 D25 -0.01026 -0.00167 0.000001000.00000 72 D26 -0.01973 0.00825 0.000001000.00000 73 D27 -0.00439 0.00553 0.000001000.00000 74 D28 0.00772 -0.01306 0.000001000.00000 75 D29 -0.00175 -0.00314 0.000001000.00000 76 D30 0.01359 -0.00586 0.000001000.00000 77 D31 -0.05329 -0.04897 0.000001000.00000 78 D32 -0.05234 -0.05957 0.000001000.00000 79 D33 0.00414 0.01534 0.000001000.00000 80 D34 0.00510 0.00474 0.000001000.00000 81 D35 -0.16501 -0.11162 0.000001000.00000 82 D36 -0.16405 -0.12222 0.000001000.00000 83 D37 -0.05697 -0.05374 0.000001000.00000 84 D38 0.00473 0.02726 0.000001000.00000 85 D39 -0.16123 -0.10191 0.000001000.00000 86 D40 -0.05528 -0.05225 0.000001000.00000 87 D41 0.00642 0.02875 0.000001000.00000 88 D42 -0.15954 -0.10042 0.000001000.00000 RFO step: Lambda0=1.084866288D-05 Lambda=-4.74767004D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.09944523 RMS(Int)= 0.00567631 Iteration 2 RMS(Cart)= 0.00679429 RMS(Int)= 0.00202456 Iteration 3 RMS(Cart)= 0.00002647 RMS(Int)= 0.00202447 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00202447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63663 0.00056 0.00000 -0.00795 -0.00747 2.62917 R2 3.96413 0.00606 0.00000 0.07905 0.07833 4.04246 R3 2.05396 0.00077 0.00000 -0.00124 -0.00124 2.05272 R4 2.05728 0.00024 0.00000 0.00156 0.00156 2.05883 R5 2.66770 -0.00458 0.00000 -0.03031 -0.03043 2.63727 R6 2.07613 -0.00536 0.00000 0.00649 0.00649 2.08261 R7 3.88279 0.00894 0.00000 0.08982 0.09012 3.97291 R8 2.05746 0.00054 0.00000 0.00148 0.00148 2.05894 R9 2.05195 0.00001 0.00000 0.00303 0.00303 2.05498 R10 2.62994 0.00324 0.00000 0.02640 0.02717 2.65711 R11 2.06068 -0.00106 0.00000 -0.00219 -0.00219 2.05849 R12 2.05463 0.00006 0.00000 -0.00027 -0.00027 2.05435 R13 2.64481 -0.00116 0.00000 0.00073 0.00025 2.64506 R14 2.06284 -0.00065 0.00000 -0.02070 -0.02070 2.04214 R15 2.05406 0.00002 0.00000 -0.00249 -0.00249 2.05157 R16 2.05719 0.00028 0.00000 0.00138 0.00138 2.05857 A1 1.80466 0.00145 0.00000 -0.03986 -0.03726 1.76740 A2 2.10428 0.00100 0.00000 0.02881 0.02732 2.13160 A3 2.03535 -0.00038 0.00000 0.01457 0.01175 2.04710 A4 1.74503 -0.00022 0.00000 0.03062 0.03229 1.77732 A5 1.68329 -0.00227 0.00000 -0.07316 -0.07638 1.60691 A6 1.98756 -0.00015 0.00000 0.00238 0.00245 1.99001 A7 2.07229 0.00415 0.00000 0.09266 0.08977 2.16205 A8 2.02938 -0.00038 0.00000 0.00113 -0.00232 2.02706 A9 2.05241 -0.00303 0.00000 -0.01770 -0.02394 2.02848 A10 1.87274 -0.00285 0.00000 -0.10268 -0.10396 1.76877 A11 2.03325 0.00126 0.00000 -0.00426 -0.00103 2.03222 A12 2.14524 -0.00390 0.00000 -0.03924 -0.03761 2.10762 A13 1.78089 0.00372 0.00000 0.10769 0.10552 1.88640 A14 1.53550 0.00346 0.00000 0.07403 0.07377 1.60926 A15 1.97198 0.00041 0.00000 0.00769 0.00076 1.97274 A16 1.76862 0.00350 0.00000 0.05869 0.05506 1.82368 A17 1.66482 -0.00108 0.00000 0.00969 0.01204 1.67686 A18 1.77441 -0.00104 0.00000 -0.09093 -0.09049 1.68393 A19 2.03163 -0.00049 0.00000 -0.02106 -0.02135 2.01029 A20 2.12025 -0.00056 0.00000 0.03435 0.03621 2.15646 A21 1.98913 0.00019 0.00000 -0.00235 -0.00328 1.98585 A22 2.10499 -0.00040 0.00000 -0.05658 -0.05987 2.04512 A23 2.03297 0.00224 0.00000 0.03241 0.03107 2.06404 A24 2.08013 -0.00289 0.00000 -0.00406 -0.00328 2.07686 A25 1.80901 0.00054 0.00000 0.01667 0.01534 1.82435 A26 1.59977 -0.00241 0.00000 -0.02490 -0.02582 1.57395 A27 1.86234 -0.00027 0.00000 -0.03814 -0.03646 1.82588 A28 2.08913 0.00065 0.00000 0.00637 0.00573 2.09485 A29 2.03239 0.00058 0.00000 0.02163 0.02253 2.05492 A30 1.98489 0.00001 0.00000 -0.00173 -0.00282 1.98207 D1 1.18873 -0.00056 0.00000 0.08311 0.08000 1.26873 D2 -1.41692 -0.00099 0.00000 -0.05509 -0.05935 -1.47627 D3 3.11461 0.00068 0.00000 0.10652 0.10609 -3.06249 D4 0.50896 0.00025 0.00000 -0.03169 -0.03326 0.47570 D5 -0.63316 0.00142 0.00000 0.18701 0.18641 -0.44675 D6 3.04438 0.00099 0.00000 0.04880 0.04706 3.09143 D7 -0.30432 0.00210 0.00000 -0.07459 -0.07670 -0.38102 D8 -2.41855 0.00205 0.00000 -0.07675 -0.07748 -2.49602 D9 1.85050 0.00292 0.00000 -0.05964 -0.06094 1.78956 D10 -2.48496 0.00054 0.00000 -0.10365 -0.10514 -2.59010 D11 1.68400 0.00049 0.00000 -0.10582 -0.10592 1.57808 D12 -0.33014 0.00136 0.00000 -0.08871 -0.08939 -0.41953 D13 1.77903 0.00131 0.00000 -0.09428 -0.09429 1.68474 D14 -0.33520 0.00126 0.00000 -0.09645 -0.09507 -0.43026 D15 -2.34933 0.00213 0.00000 -0.07934 -0.07853 -2.42787 D16 -0.90655 0.00169 0.00000 0.05670 0.05313 -0.85342 D17 -2.88814 -0.00171 0.00000 -0.00561 -0.00653 -2.89467 D18 0.82247 0.00241 0.00000 0.06135 0.06070 0.88316 D19 1.69209 0.00297 0.00000 0.20304 0.19920 1.89129 D20 -0.28950 -0.00043 0.00000 0.14073 0.13953 -0.14997 D21 -2.86208 0.00370 0.00000 0.20769 0.20676 -2.65531 D22 -0.32071 -0.00057 0.00000 -0.17517 -0.17508 -0.49579 D23 1.74444 -0.00063 0.00000 -0.18179 -0.18076 1.56367 D24 -2.51667 -0.00094 0.00000 -0.20020 -0.19836 -2.71503 D25 1.82553 0.00147 0.00000 -0.17200 -0.17629 1.64924 D26 -2.39251 0.00141 0.00000 -0.17862 -0.18198 -2.57448 D27 -0.37043 0.00110 0.00000 -0.19703 -0.19957 -0.57000 D28 -2.48404 0.00283 0.00000 -0.14243 -0.14080 -2.62484 D29 -0.41890 0.00277 0.00000 -0.14905 -0.14648 -0.56538 D30 1.60318 0.00246 0.00000 -0.16746 -0.16408 1.43911 D31 1.27090 -0.00301 0.00000 0.03681 0.03743 1.30834 D32 -1.48789 0.00056 0.00000 0.11628 0.11785 -1.37004 D33 -0.50781 -0.00352 0.00000 -0.00016 0.00060 -0.50721 D34 3.01657 0.00004 0.00000 0.07930 0.08102 3.09760 D35 -3.06831 -0.00199 0.00000 -0.01873 -0.01916 -3.08747 D36 0.45608 0.00157 0.00000 0.06074 0.06126 0.51734 D37 -0.97859 0.00380 0.00000 0.11356 0.11573 -0.86286 D38 0.76589 0.00146 0.00000 0.09620 0.09618 0.86207 D39 -3.01744 0.00346 0.00000 0.13795 0.13843 -2.87901 D40 1.77003 0.00126 0.00000 0.03938 0.04197 1.81201 D41 -2.76867 -0.00107 0.00000 0.02202 0.02243 -2.74625 D42 -0.26882 0.00092 0.00000 0.06377 0.06468 -0.20414 Item Value Threshold Converged? Maximum Force 0.008940 0.000450 NO RMS Force 0.002282 0.000300 NO Maximum Displacement 0.349554 0.001800 NO RMS Displacement 0.100740 0.001200 NO Predicted change in Energy=-3.043860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496499 2.671216 -0.072499 2 6 0 1.373348 1.591386 -0.044079 3 6 0 1.019323 0.291994 -0.409992 4 6 0 -0.761351 0.027248 0.675868 5 6 0 -0.613495 0.856588 1.801656 6 6 0 -0.758471 2.234660 1.603970 7 1 0 0.820052 3.684176 0.149256 8 1 0 2.241895 1.688712 0.627272 9 1 0 0.002121 0.506383 2.617861 10 1 0 -1.618731 2.618527 1.064322 11 1 0 -0.406204 2.899687 2.391582 12 1 0 -0.342482 2.615312 -0.765296 13 1 0 1.711594 -0.498638 -0.122294 14 1 0 0.520525 0.097114 -1.356442 15 1 0 -1.426070 0.409935 -0.097620 16 1 0 -0.718392 -1.058152 0.719295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391296 0.000000 3 C 2.459257 1.395581 0.000000 4 C 3.022053 2.742588 2.102375 0.000000 5 C 2.835034 2.809663 2.806465 1.406082 0.000000 6 C 2.139177 2.770292 3.315200 2.394588 1.399707 7 H 1.086255 2.173312 3.443743 4.018865 3.575015 8 H 2.121651 1.102070 2.126363 3.432537 3.197633 9 H 3.488401 3.184873 3.201336 2.140981 1.080656 10 H 2.401945 3.352031 3.813882 2.756941 2.158377 11 H 2.634154 3.287994 4.084239 3.364627 2.136641 12 H 1.089487 2.124300 2.716352 2.991735 3.123427 13 H 3.395130 2.118662 1.089544 2.651240 3.308211 14 H 2.876645 2.163898 1.087449 2.403824 3.440404 15 H 2.968213 3.038985 2.468083 1.089304 2.113533 16 H 4.001385 3.460949 2.473427 1.087118 2.201986 6 7 8 9 10 6 C 0.000000 7 H 2.590179 0.000000 8 H 3.202217 2.496400 0.000000 9 H 2.143225 4.106262 3.221324 0.000000 10 H 1.085644 2.814359 3.994998 3.082498 0.000000 11 H 1.089351 2.673417 3.404656 2.438408 1.819586 12 H 2.435439 1.824927 3.078448 4.001510 2.230767 13 H 4.068430 4.285384 2.372249 3.382427 4.713368 14 H 3.868976 3.901776 3.071062 4.028812 4.098053 15 H 2.582773 3.978274 3.951544 3.069668 2.503019 16 H 3.409820 5.018110 4.039435 2.563487 3.801003 11 12 13 14 15 11 H 0.000000 12 H 3.170301 0.000000 13 H 4.727923 3.785415 0.000000 14 H 4.770841 2.726822 1.815678 0.000000 15 H 3.665394 2.546299 3.266657 2.339171 0.000000 16 H 4.307957 3.979907 2.631760 2.679223 1.823030 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 -0.528474 1.444969 0.358123 2 6 0 -1.273608 0.538310 -0.389172 3 6 0 -1.461759 -0.797008 -0.029770 4 6 0 0.509453 -1.393036 0.393382 5 6 0 1.308160 -0.569726 -0.419818 6 6 0 1.463133 0.763604 -0.023092 7 1 0 -0.459554 2.495481 0.090497 8 1 0 -1.399791 0.777483 -1.457550 9 1 0 1.398441 -0.818365 -1.467599 10 1 0 1.742464 0.997112 0.999684 11 1 0 1.859202 1.467373 -0.754202 12 1 0 -0.432263 1.252179 1.426092 13 1 0 -1.855972 -1.456394 -0.802371 14 1 0 -1.800784 -1.061647 0.969016 15 1 0 0.487990 -1.121907 1.448186 16 1 0 0.358844 -2.453993 0.210322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240817 3.7315952 2.4174533 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0066496168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534433226 A.U. after 15 cycles Convg = 0.4943D-08 -V/T = 2.0101 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 0.000011488 -0.004872036 -0.004740502 2 6 0.015358190 0.013678549 0.000727477 3 6 -0.005469630 -0.001055141 0.000782067 4 6 0.001998614 -0.003571487 0.005995170 5 6 -0.007834654 -0.001541504 -0.016215253 6 6 0.001269549 -0.000011805 0.010196585 7 1 0.001740712 -0.000962025 0.002688024 8 1 -0.005204275 0.000183208 -0.003501702 9 1 0.003274546 -0.001784962 0.004960718 10 1 0.000843348 -0.000686988 -0.002865663 11 1 -0.002245887 0.001092835 0.000236717 12 1 0.001833536 0.002188403 -0.001414454 13 1 -0.001515272 -0.001296916 -0.000912522 14 1 -0.003496291 0.001374451 0.001154768 15 1 0.000639502 -0.002633351 -0.001560409 16 1 -0.001203476 -0.000101230 0.004468982 ------------------------------------------------------------------- Cartesian Forces: Max 0.016215253 RMS 0.004900488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008566127 RMS 0.002585085 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08381 0.00118 0.00877 0.00991 0.01408 Eigenvalues --- 0.01614 0.01792 0.02003 0.02141 0.02173 Eigenvalues --- 0.02319 0.03176 0.04239 0.04501 0.04734 Eigenvalues --- 0.05120 0.05351 0.05615 0.05836 0.06066 Eigenvalues --- 0.06443 0.06876 0.08029 0.09817 0.11791 Eigenvalues --- 0.12660 0.16212 0.30050 0.30600 0.31832 Eigenvalues --- 0.34378 0.34492 0.34721 0.34892 0.35063 Eigenvalues --- 0.35143 0.35230 0.35320 0.38022 0.38191 Eigenvalues --- 0.41996 0.674091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62193 -0.57975 -0.16268 -0.15018 0.14025 R1 D36 D17 A16 D35 1 0.13973 -0.12730 0.12563 -0.11554 -0.11256 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05386 0.13973 -0.00369 -0.08381 2 R2 -0.58567 -0.57975 0.00334 0.00118 3 R3 0.00406 -0.00313 0.00088 0.00877 4 R4 0.00299 -0.00294 0.00227 0.00991 5 R5 -0.05630 -0.15018 0.00046 0.01408 6 R6 0.00008 -0.00055 -0.00037 0.01614 7 R7 0.57934 0.62193 -0.00073 0.01792 8 R8 -0.00414 0.00008 -0.00152 0.02003 9 R9 -0.00307 0.00113 0.00015 0.02141 10 R10 -0.05038 -0.16268 0.00311 0.02173 11 R11 -0.00305 0.00232 -0.00166 0.02319 12 R12 -0.00416 0.00007 -0.00094 0.03176 13 R13 0.05410 0.14025 -0.00692 0.04239 14 R14 -0.00009 0.00019 0.00052 0.04501 15 R15 0.00296 -0.00190 -0.00247 0.04734 16 R16 0.00408 -0.00365 0.00187 0.05120 17 A1 0.11004 0.11108 -0.00121 0.05351 18 A2 -0.05280 -0.03938 0.00052 0.05615 19 A3 -0.00440 -0.01912 -0.00099 0.05836 20 A4 0.04502 -0.01423 0.00020 0.06066 21 A5 -0.00328 0.01140 -0.00352 0.06443 22 A6 -0.02089 0.00306 -0.00127 0.06876 23 A7 0.02659 0.02866 -0.00374 0.08029 24 A8 -0.01903 -0.01004 -0.00131 0.09817 25 A9 -0.00761 -0.02577 -0.00949 0.11791 26 A10 -0.10495 -0.08782 -0.00466 0.12660 27 A11 0.04564 0.03911 -0.00713 0.16212 28 A12 0.02400 0.04494 -0.00097 0.30050 29 A13 -0.04712 -0.01841 0.00394 0.30600 30 A14 -0.00202 -0.03013 -0.00894 0.31832 31 A15 0.02525 0.00043 -0.00089 0.34378 32 A16 -0.10819 -0.11554 0.00035 0.34492 33 A17 -0.00234 -0.01589 -0.00037 0.34721 34 A18 -0.04151 0.01424 0.00043 0.34892 35 A19 0.01321 0.03787 -0.00114 0.35063 36 A20 0.04859 0.02765 -0.00067 0.35143 37 A21 0.02250 -0.00137 0.00003 0.35230 38 A22 -0.02721 -0.00229 -0.00039 0.35320 39 A23 0.01927 -0.01771 0.00906 0.38022 40 A24 0.00665 0.02372 0.00674 0.38191 41 A25 0.10382 0.08429 0.00126 0.41996 42 A26 0.00439 0.04020 0.00771 0.67409 43 A27 0.04368 -0.00114 0.000001000.00000 44 A28 -0.02392 -0.05663 0.000001000.00000 45 A29 -0.04170 -0.01560 0.000001000.00000 46 A30 -0.02359 -0.00111 0.000001000.00000 47 D1 0.04477 0.03308 0.000001000.00000 48 D2 0.04748 0.06025 0.000001000.00000 49 D3 0.16056 0.08067 0.000001000.00000 50 D4 0.16326 0.10784 0.000001000.00000 51 D5 -0.01078 -0.03597 0.000001000.00000 52 D6 -0.00807 -0.00880 0.000001000.00000 53 D7 -0.02031 -0.02392 0.000001000.00000 54 D8 -0.01331 0.00951 0.000001000.00000 55 D9 0.00465 -0.00078 0.000001000.00000 56 D10 -0.02545 -0.02030 0.000001000.00000 57 D11 -0.01844 0.01312 0.000001000.00000 58 D12 -0.00049 0.00284 0.000001000.00000 59 D13 -0.00930 -0.02432 0.000001000.00000 60 D14 -0.00229 0.00910 0.000001000.00000 61 D15 0.01566 -0.00118 0.000001000.00000 62 D16 0.06230 0.06401 0.000001000.00000 63 D17 0.16698 0.12563 0.000001000.00000 64 D18 0.00028 -0.01454 0.000001000.00000 65 D19 0.05725 0.04007 0.000001000.00000 66 D20 0.16193 0.10169 0.000001000.00000 67 D21 -0.00476 -0.03848 0.000001000.00000 68 D22 0.01690 0.02354 0.000001000.00000 69 D23 0.00223 0.02850 0.000001000.00000 70 D24 0.01773 0.02675 0.000001000.00000 71 D25 -0.00652 0.01446 0.000001000.00000 72 D26 -0.02119 0.01942 0.000001000.00000 73 D27 -0.00569 0.01766 0.000001000.00000 74 D28 0.01052 -0.00009 0.000001000.00000 75 D29 -0.00415 0.00487 0.000001000.00000 76 D30 0.01135 0.00311 0.000001000.00000 77 D31 -0.05235 -0.05410 0.000001000.00000 78 D32 -0.05113 -0.06884 0.000001000.00000 79 D33 0.00473 0.01340 0.000001000.00000 80 D34 0.00595 -0.00134 0.000001000.00000 81 D35 -0.16705 -0.11256 0.000001000.00000 82 D36 -0.16583 -0.12730 0.000001000.00000 83 D37 -0.05778 -0.06083 0.000001000.00000 84 D38 0.00400 0.02047 0.000001000.00000 85 D39 -0.16335 -0.11055 0.000001000.00000 86 D40 -0.05565 -0.05738 0.000001000.00000 87 D41 0.00614 0.02392 0.000001000.00000 88 D42 -0.16122 -0.10709 0.000001000.00000 RFO step: Lambda0=1.617801472D-04 Lambda=-6.02811548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06849048 RMS(Int)= 0.00225588 Iteration 2 RMS(Cart)= 0.00285839 RMS(Int)= 0.00063998 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00063998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62917 -0.00484 0.00000 0.00462 0.00509 2.63426 R2 4.04246 0.00642 0.00000 -0.05994 -0.05995 3.98251 R3 2.05272 0.00017 0.00000 0.00215 0.00215 2.05488 R4 2.05883 -0.00063 0.00000 -0.00141 -0.00141 2.05742 R5 2.63727 0.00857 0.00000 0.01989 0.02004 2.65731 R6 2.08261 -0.00622 0.00000 -0.01609 -0.01609 2.06653 R7 3.97291 0.00048 0.00000 -0.04102 -0.04114 3.93177 R8 2.05894 -0.00026 0.00000 -0.00058 -0.00058 2.05836 R9 2.05498 0.00035 0.00000 -0.00019 -0.00019 2.05479 R10 2.65711 -0.00634 0.00000 -0.01519 -0.01522 2.64189 R11 2.05849 -0.00021 0.00000 -0.00055 -0.00055 2.05793 R12 2.05435 0.00023 0.00000 0.00085 0.00085 2.05521 R13 2.64506 0.00251 0.00000 0.00818 0.00778 2.65285 R14 2.04214 0.00619 0.00000 0.02186 0.02186 2.06401 R15 2.05157 0.00051 0.00000 0.00263 0.00263 2.05420 R16 2.05857 0.00011 0.00000 -0.00071 -0.00071 2.05787 A1 1.76740 -0.00032 0.00000 0.02556 0.02607 1.79347 A2 2.13160 -0.00224 0.00000 -0.01638 -0.01646 2.11515 A3 2.04710 0.00160 0.00000 0.00629 0.00519 2.05229 A4 1.77732 0.00188 0.00000 -0.03328 -0.03282 1.74450 A5 1.60691 -0.00070 0.00000 0.04036 0.03913 1.64604 A6 1.99001 0.00031 0.00000 -0.00451 -0.00407 1.98593 A7 2.16205 -0.00322 0.00000 -0.04881 -0.05041 2.11164 A8 2.02706 0.00140 0.00000 0.00898 0.00803 2.03509 A9 2.02848 0.00083 0.00000 0.00899 0.00729 2.03576 A10 1.76877 0.00543 0.00000 0.05700 0.05561 1.82439 A11 2.03222 -0.00183 0.00000 0.00401 0.00550 2.03772 A12 2.10762 0.00135 0.00000 -0.00009 -0.00046 2.10717 A13 1.88640 -0.00280 0.00000 -0.06782 -0.06792 1.81848 A14 1.60926 -0.00353 0.00000 -0.00492 -0.00427 1.60500 A15 1.97274 0.00096 0.00000 0.00294 0.00202 1.97477 A16 1.82368 -0.00158 0.00000 -0.00770 -0.00980 1.81387 A17 1.67686 -0.00264 0.00000 -0.02300 -0.02217 1.65469 A18 1.68393 0.00502 0.00000 0.04860 0.04976 1.73369 A19 2.01029 0.00073 0.00000 0.01782 0.01801 2.02830 A20 2.15646 -0.00121 0.00000 -0.02513 -0.02506 2.13140 A21 1.98585 -0.00006 0.00000 -0.00316 -0.00313 1.98272 A22 2.04512 0.00394 0.00000 0.02613 0.02511 2.07022 A23 2.06404 -0.00063 0.00000 -0.00496 -0.00481 2.05923 A24 2.07686 -0.00298 0.00000 -0.01072 -0.01040 2.06646 A25 1.82435 0.00095 0.00000 0.01164 0.01041 1.83476 A26 1.57395 -0.00165 0.00000 0.00421 0.00430 1.57824 A27 1.82588 0.00013 0.00000 0.00011 0.00089 1.82677 A28 2.09485 -0.00120 0.00000 -0.01162 -0.01164 2.08321 A29 2.05492 0.00126 0.00000 0.00599 0.00619 2.06112 A30 1.98207 0.00008 0.00000 -0.00468 -0.00480 1.97727 D1 1.26873 -0.00487 0.00000 -0.04880 -0.04976 1.21897 D2 -1.47627 -0.00227 0.00000 0.03735 0.03635 -1.43992 D3 -3.06249 -0.00377 0.00000 -0.07936 -0.07952 3.14117 D4 0.47570 -0.00117 0.00000 0.00680 0.00658 0.48228 D5 -0.44675 -0.00433 0.00000 -0.11137 -0.11181 -0.55857 D6 3.09143 -0.00173 0.00000 -0.02522 -0.02571 3.06573 D7 -0.38102 -0.00246 0.00000 0.05637 0.05601 -0.32500 D8 -2.49602 -0.00085 0.00000 0.06537 0.06516 -2.43087 D9 1.78956 -0.00048 0.00000 0.06901 0.06880 1.85836 D10 -2.59010 -0.00062 0.00000 0.07734 0.07703 -2.51307 D11 1.57808 0.00098 0.00000 0.08634 0.08617 1.66425 D12 -0.41953 0.00135 0.00000 0.08999 0.08981 -0.32971 D13 1.68474 -0.00102 0.00000 0.07657 0.07686 1.76161 D14 -0.43026 0.00058 0.00000 0.08557 0.08601 -0.34426 D15 -2.42787 0.00095 0.00000 0.08921 0.08965 -2.33822 D16 -0.85342 0.00039 0.00000 -0.03905 -0.03993 -0.89334 D17 -2.89467 0.00109 0.00000 0.00380 0.00340 -2.89128 D18 0.88316 0.00001 0.00000 -0.00869 -0.00928 0.87389 D19 1.89129 -0.00209 0.00000 -0.12529 -0.12592 1.76537 D20 -0.14997 -0.00139 0.00000 -0.08243 -0.08260 -0.23256 D21 -2.65531 -0.00247 0.00000 -0.09493 -0.09527 -2.75059 D22 -0.49579 0.00287 0.00000 0.11971 0.12003 -0.37576 D23 1.56367 0.00232 0.00000 0.12866 0.12923 1.69290 D24 -2.71503 0.00266 0.00000 0.12969 0.13008 -2.58495 D25 1.64924 0.00233 0.00000 0.12333 0.12241 1.77165 D26 -2.57448 0.00178 0.00000 0.13229 0.13161 -2.44287 D27 -0.57000 0.00211 0.00000 0.13331 0.13246 -0.43754 D28 -2.62484 0.00147 0.00000 0.11136 0.11132 -2.51353 D29 -0.56538 0.00092 0.00000 0.12031 0.12051 -0.44487 D30 1.43911 0.00126 0.00000 0.12134 0.12136 1.56047 D31 1.30834 -0.00408 0.00000 -0.05689 -0.05707 1.25126 D32 -1.37004 -0.00404 0.00000 -0.07737 -0.07720 -1.44724 D33 -0.50721 -0.00041 0.00000 -0.03260 -0.03242 -0.53963 D34 3.09760 -0.00037 0.00000 -0.05308 -0.05254 3.04506 D35 -3.08747 0.00059 0.00000 -0.01222 -0.01292 -3.10039 D36 0.51734 0.00064 0.00000 -0.03270 -0.03304 0.48430 D37 -0.86286 -0.00030 0.00000 -0.04975 -0.04873 -0.91159 D38 0.86207 -0.00213 0.00000 -0.04148 -0.04128 0.82079 D39 -2.87901 -0.00182 0.00000 -0.06133 -0.06072 -2.93973 D40 1.81201 0.00031 0.00000 -0.02744 -0.02694 1.78507 D41 -2.74625 -0.00151 0.00000 -0.01917 -0.01948 -2.76573 D42 -0.20414 -0.00120 0.00000 -0.03902 -0.03893 -0.24307 Item Value Threshold Converged? Maximum Force 0.008566 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.231781 0.001800 NO RMS Displacement 0.068105 0.001200 NO Predicted change in Energy=-3.844403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526323 2.687863 -0.046891 2 6 0 1.404407 1.605198 -0.050171 3 6 0 0.972244 0.323683 -0.435290 4 6 0 -0.734264 -0.016386 0.705370 5 6 0 -0.597781 0.861265 1.784991 6 6 0 -0.762666 2.236809 1.558232 7 1 0 0.856912 3.680128 0.250672 8 1 0 2.239513 1.649876 0.654436 9 1 0 0.019454 0.544139 2.628439 10 1 0 -1.616071 2.583250 0.980889 11 1 0 -0.469652 2.925663 2.349115 12 1 0 -0.268591 2.694591 -0.790813 13 1 0 1.628714 -0.509802 -0.188740 14 1 0 0.425986 0.177278 -1.363997 15 1 0 -1.428714 0.287282 -0.076596 16 1 0 -0.655654 -1.094690 0.823216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393989 0.000000 3 C 2.437015 1.406187 0.000000 4 C 3.077001 2.788241 2.080605 0.000000 5 C 2.820614 2.816028 2.771934 1.398027 0.000000 6 C 2.107454 2.771660 3.262528 2.409371 1.403826 7 H 1.087393 2.166932 3.427764 4.050038 3.523671 8 H 2.122332 1.093558 2.133603 3.409159 3.154409 9 H 3.465525 3.196701 3.216029 2.140205 1.092225 10 H 2.378472 3.338107 3.716258 2.758913 2.156090 11 H 2.605640 3.318478 4.074588 3.380468 2.143919 12 H 1.088739 2.129378 2.699495 3.131263 3.178713 13 H 3.385328 2.131370 1.089237 2.574210 3.276083 14 H 2.836877 2.173108 1.087349 2.380328 3.381133 15 H 3.096101 3.124767 2.427876 1.089012 2.117879 16 H 4.057322 3.506572 2.499134 1.087569 2.180394 6 7 8 9 10 6 C 0.000000 7 H 2.532966 0.000000 8 H 3.189735 2.489283 0.000000 9 H 2.149928 4.023623 3.169858 0.000000 10 H 1.087036 2.802143 3.980362 3.089877 0.000000 11 H 1.088977 2.594697 3.440805 2.447224 1.817571 12 H 2.443703 1.822836 3.077460 4.049531 2.228683 13 H 4.039119 4.283022 2.397547 3.411306 4.632886 14 H 3.767490 3.881084 3.087312 4.029814 3.931563 15 H 2.630007 4.103973 3.980824 3.079023 2.534728 16 H 3.413295 5.041284 3.992884 2.529893 3.804537 11 12 13 14 15 11 H 0.000000 12 H 3.154832 0.000000 13 H 4.758809 3.772319 0.000000 14 H 4.705633 2.673545 1.816552 0.000000 15 H 3.710111 2.766067 3.161611 2.260401 0.000000 16 H 4.304207 4.136853 2.566026 2.751681 1.821299 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 -0.721122 1.374009 0.327770 2 6 0 -1.354542 0.371620 -0.405170 3 6 0 -1.313829 -0.969245 0.016475 4 6 0 0.704867 -1.352573 0.343348 5 6 0 1.359641 -0.378775 -0.416565 6 6 0 1.321327 0.954299 0.021810 7 1 0 -0.750193 2.411841 0.004532 8 1 0 -1.463063 0.544735 -1.479472 9 1 0 1.503823 -0.571323 -1.481972 10 1 0 1.531977 1.178759 1.064351 11 1 0 1.662505 1.729299 -0.662911 12 1 0 -0.668775 1.251965 1.408381 13 1 0 -1.613992 -1.721562 -0.711783 14 1 0 -1.568756 -1.238260 1.038713 15 1 0 0.658902 -1.174623 1.416738 16 1 0 0.729521 -2.406840 0.077416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4919145 3.7868283 2.4159249 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1574565840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538265022 A.U. after 14 cycles Convg = 0.6474D-08 -V/T = 2.0101 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 0.003944540 0.000329116 -0.002389086 2 6 -0.000629917 0.001091422 -0.001690645 3 6 0.002327902 0.000076113 0.002648419 4 6 0.000932976 -0.002347884 0.000896771 5 6 -0.004543565 0.002921613 -0.002875420 6 6 -0.000788434 -0.003075184 0.006973217 7 1 0.001436065 -0.000601141 0.000510508 8 1 -0.000496244 0.000492501 -0.001860666 9 1 -0.000763649 0.000550667 -0.000917874 10 1 0.000629504 -0.001041758 -0.001426160 11 1 -0.001067203 0.000400585 0.000037306 12 1 0.000468194 0.000849101 -0.000319192 13 1 0.000125612 -0.000531220 -0.002457180 14 1 -0.001405714 0.002159303 0.000448612 15 1 -0.000330852 -0.001510188 -0.000159248 16 1 0.000160785 0.000236954 0.002580637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006973217 RMS 0.001926542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005645173 RMS 0.001218812 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08344 0.00062 0.00870 0.01008 0.01448 Eigenvalues --- 0.01629 0.01793 0.02006 0.02152 0.02193 Eigenvalues --- 0.02479 0.03174 0.04285 0.04486 0.04721 Eigenvalues --- 0.05136 0.05350 0.05605 0.05823 0.06043 Eigenvalues --- 0.06455 0.06772 0.08046 0.09657 0.11947 Eigenvalues --- 0.12660 0.16106 0.30059 0.30535 0.31837 Eigenvalues --- 0.34378 0.34492 0.34723 0.34892 0.35064 Eigenvalues --- 0.35147 0.35231 0.35321 0.38022 0.38478 Eigenvalues --- 0.42083 0.667321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62763 -0.57052 -0.16416 -0.15016 0.14085 R1 D17 D36 A16 D39 1 0.13697 0.12785 -0.12552 -0.12326 -0.11442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05192 0.13697 -0.00243 -0.08344 2 R2 -0.58546 -0.57052 0.00311 0.00062 3 R3 0.00407 -0.00327 0.00033 0.00870 4 R4 0.00299 -0.00290 -0.00068 0.01008 5 R5 -0.05572 -0.15016 0.00009 0.01448 6 R6 0.00001 -0.00003 0.00013 0.01629 7 R7 0.58103 0.62763 -0.00006 0.01793 8 R8 -0.00413 0.00008 -0.00036 0.02006 9 R9 -0.00305 0.00071 -0.00053 0.02152 10 R10 -0.05087 -0.16416 0.00029 0.02193 11 R11 -0.00304 0.00242 0.00004 0.02479 12 R12 -0.00414 -0.00010 0.00016 0.03174 13 R13 0.05484 0.14085 -0.00102 0.04285 14 R14 0.00000 -0.00051 0.00029 0.04486 15 R15 0.00298 -0.00219 -0.00062 0.04721 16 R16 0.00408 -0.00362 0.00061 0.05136 17 A1 0.10966 0.10727 -0.00012 0.05350 18 A2 -0.04981 -0.03545 0.00019 0.05605 19 A3 -0.01111 -0.02924 -0.00024 0.05823 20 A4 0.04525 -0.00838 0.00030 0.06043 21 A5 -0.00240 0.01340 -0.00070 0.06455 22 A6 -0.02253 0.00348 -0.00078 0.06772 23 A7 0.01956 0.02118 -0.00024 0.08046 24 A8 -0.01513 -0.00829 0.00005 0.09657 25 A9 -0.00464 -0.02139 -0.00126 0.11947 26 A10 -0.10630 -0.08643 -0.00096 0.12660 27 A11 0.04451 0.03650 -0.00120 0.16106 28 A12 0.02454 0.05250 -0.00039 0.30059 29 A13 -0.04549 -0.01411 0.00211 0.30535 30 A14 -0.00191 -0.04551 -0.00029 0.31837 31 A15 0.02412 -0.00110 -0.00014 0.34378 32 A16 -0.10742 -0.12326 0.00008 0.34492 33 A17 -0.00182 -0.00912 -0.00012 0.34723 34 A18 -0.04344 0.01220 0.00011 0.34892 35 A19 0.01329 0.03547 -0.00010 0.35064 36 A20 0.05052 0.03186 -0.00002 0.35147 37 A21 0.02325 0.00143 -0.00009 0.35231 38 A22 -0.02029 0.00731 -0.00022 0.35321 39 A23 0.01579 -0.02375 0.00069 0.38022 40 A24 0.00379 0.02308 0.00019 0.38478 41 A25 0.10666 0.08386 0.00039 0.42083 42 A26 0.00324 0.03977 0.01007 0.66732 43 A27 0.04300 0.00395 0.000001000.00000 44 A28 -0.02291 -0.05337 0.000001000.00000 45 A29 -0.04584 -0.02484 0.000001000.00000 46 A30 -0.02393 0.00100 0.000001000.00000 47 D1 0.04742 0.03623 0.000001000.00000 48 D2 0.04961 0.06149 0.000001000.00000 49 D3 0.16107 0.08735 0.000001000.00000 50 D4 0.16325 0.11260 0.000001000.00000 51 D5 -0.00971 -0.03195 0.000001000.00000 52 D6 -0.00753 -0.00670 0.000001000.00000 53 D7 -0.01704 -0.02942 0.000001000.00000 54 D8 -0.01204 -0.00024 0.000001000.00000 55 D9 0.00653 -0.01332 0.000001000.00000 56 D10 -0.02206 -0.02767 0.000001000.00000 57 D11 -0.01706 0.00152 0.000001000.00000 58 D12 0.00150 -0.01157 0.000001000.00000 59 D13 -0.00582 -0.03293 0.000001000.00000 60 D14 -0.00082 -0.00374 0.000001000.00000 61 D15 0.01774 -0.01683 0.000001000.00000 62 D16 0.06234 0.07116 0.000001000.00000 63 D17 0.16693 0.12785 0.000001000.00000 64 D18 -0.00052 -0.02134 0.000001000.00000 65 D19 0.05741 0.04934 0.000001000.00000 66 D20 0.16200 0.10603 0.000001000.00000 67 D21 -0.00546 -0.04316 0.000001000.00000 68 D22 0.01295 0.00830 0.000001000.00000 69 D23 0.00163 0.01434 0.000001000.00000 70 D24 0.01778 0.01587 0.000001000.00000 71 D25 -0.00806 0.00240 0.000001000.00000 72 D26 -0.01938 0.00845 0.000001000.00000 73 D27 -0.00323 0.00997 0.000001000.00000 74 D28 0.00958 -0.01426 0.000001000.00000 75 D29 -0.00174 -0.00821 0.000001000.00000 76 D30 0.01441 -0.00668 0.000001000.00000 77 D31 -0.05224 -0.04122 0.000001000.00000 78 D32 -0.05159 -0.06293 0.000001000.00000 79 D33 0.00520 0.02558 0.000001000.00000 80 D34 0.00585 0.00387 0.000001000.00000 81 D35 -0.16473 -0.10381 0.000001000.00000 82 D36 -0.16408 -0.12552 0.000001000.00000 83 D37 -0.05703 -0.06238 0.000001000.00000 84 D38 0.00398 0.01749 0.000001000.00000 85 D39 -0.16327 -0.11442 0.000001000.00000 86 D40 -0.05466 -0.05253 0.000001000.00000 87 D41 0.00635 0.02734 0.000001000.00000 88 D42 -0.16090 -0.10457 0.000001000.00000 RFO step: Lambda0=7.082861856D-05 Lambda=-3.00001643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10567843 RMS(Int)= 0.00531563 Iteration 2 RMS(Cart)= 0.00609780 RMS(Int)= 0.00142425 Iteration 3 RMS(Cart)= 0.00000801 RMS(Int)= 0.00142423 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63426 -0.00240 0.00000 0.00804 0.00831 2.64257 R2 3.98251 0.00565 0.00000 -0.07623 -0.07609 3.90642 R3 2.05488 0.00002 0.00000 0.00007 0.00007 2.05494 R4 2.05742 -0.00012 0.00000 0.00059 0.00059 2.05801 R5 2.65731 -0.00008 0.00000 -0.01964 -0.02030 2.63701 R6 2.06653 -0.00156 0.00000 0.01525 0.01525 2.08177 R7 3.93177 0.00265 0.00000 -0.03579 -0.03609 3.89568 R8 2.05836 -0.00007 0.00000 -0.00179 -0.00179 2.05657 R9 2.05479 0.00003 0.00000 0.00044 0.00044 2.05523 R10 2.64189 -0.00074 0.00000 0.01464 0.01528 2.65717 R11 2.05793 -0.00010 0.00000 0.00063 0.00063 2.05856 R12 2.05521 0.00005 0.00000 0.00085 0.00085 2.05606 R13 2.65285 -0.00228 0.00000 0.00001 -0.00002 2.65283 R14 2.06401 -0.00130 0.00000 -0.01545 -0.01545 2.04856 R15 2.05420 -0.00007 0.00000 0.00175 0.00175 2.05595 R16 2.05787 0.00000 0.00000 -0.00055 -0.00055 2.05732 A1 1.79347 0.00039 0.00000 0.01602 0.01326 1.80673 A2 2.11515 -0.00077 0.00000 -0.04710 -0.04856 2.06658 A3 2.05229 0.00002 0.00000 -0.02325 -0.02499 2.02730 A4 1.74450 0.00146 0.00000 0.04774 0.05013 1.79463 A5 1.64604 -0.00104 0.00000 0.06343 0.06397 1.71001 A6 1.98593 0.00030 0.00000 0.00534 0.00048 1.98642 A7 2.11164 0.00122 0.00000 0.00515 0.00254 2.11419 A8 2.03509 -0.00042 0.00000 -0.00962 -0.00851 2.02657 A9 2.03576 -0.00087 0.00000 0.00209 0.00299 2.03876 A10 1.82439 0.00104 0.00000 0.00057 -0.00404 1.82034 A11 2.03772 -0.00055 0.00000 0.01935 0.02051 2.05823 A12 2.10717 -0.00012 0.00000 -0.00975 -0.00972 2.09744 A13 1.81848 0.00104 0.00000 -0.00398 -0.00201 1.81647 A14 1.60500 -0.00147 0.00000 -0.01365 -0.01244 1.59255 A15 1.97477 0.00030 0.00000 -0.00105 -0.00149 1.97328 A16 1.81387 0.00019 0.00000 0.03713 0.03508 1.84896 A17 1.65469 -0.00090 0.00000 0.04233 0.04167 1.69636 A18 1.73369 0.00182 0.00000 -0.02085 -0.01851 1.71518 A19 2.02830 -0.00026 0.00000 -0.00748 -0.00864 2.01967 A20 2.13140 -0.00063 0.00000 -0.02505 -0.02510 2.10630 A21 1.98272 0.00025 0.00000 0.00175 0.00139 1.98411 A22 2.07022 0.00263 0.00000 -0.01813 -0.02115 2.04908 A23 2.05923 -0.00089 0.00000 -0.02147 -0.02164 2.03759 A24 2.06646 -0.00185 0.00000 0.00130 -0.00054 2.06591 A25 1.83476 -0.00015 0.00000 0.03188 0.02834 1.86309 A26 1.57824 -0.00112 0.00000 0.07579 0.07870 1.65694 A27 1.82677 0.00088 0.00000 -0.03309 -0.03176 1.79501 A28 2.08321 -0.00013 0.00000 -0.05064 -0.05288 2.03033 A29 2.06112 0.00008 0.00000 0.01081 0.01147 2.07259 A30 1.97727 0.00026 0.00000 -0.00570 -0.00633 1.97094 D1 1.21897 -0.00240 0.00000 -0.04089 -0.04230 1.17667 D2 -1.43992 -0.00200 0.00000 -0.03597 -0.03638 -1.47630 D3 3.14117 -0.00063 0.00000 0.00898 0.00646 -3.13556 D4 0.48228 -0.00023 0.00000 0.01390 0.01238 0.49466 D5 -0.55857 -0.00141 0.00000 -0.11704 -0.11630 -0.67487 D6 3.06573 -0.00101 0.00000 -0.11212 -0.11038 2.95535 D7 -0.32500 0.00019 0.00000 0.14629 0.14677 -0.17823 D8 -2.43087 0.00071 0.00000 0.16991 0.16873 -2.26214 D9 1.85836 0.00066 0.00000 0.15801 0.15764 2.01600 D10 -2.51307 0.00029 0.00000 0.17251 0.17384 -2.33923 D11 1.66425 0.00082 0.00000 0.19613 0.19581 1.86006 D12 -0.32971 0.00077 0.00000 0.18423 0.18472 -0.14500 D13 1.76161 -0.00002 0.00000 0.14460 0.14475 1.90636 D14 -0.34426 0.00050 0.00000 0.16822 0.16672 -0.17754 D15 -2.33822 0.00045 0.00000 0.15632 0.15562 -2.18259 D16 -0.89334 0.00101 0.00000 -0.09085 -0.08965 -0.98299 D17 -2.89128 -0.00069 0.00000 -0.09628 -0.09504 -2.98632 D18 0.87389 -0.00015 0.00000 -0.11093 -0.11103 0.76285 D19 1.76537 0.00073 0.00000 -0.09885 -0.09863 1.66674 D20 -0.23256 -0.00097 0.00000 -0.10428 -0.10402 -0.33658 D21 -2.75059 -0.00043 0.00000 -0.11892 -0.12001 -2.87060 D22 -0.37576 0.00126 0.00000 0.14972 0.14905 -0.22671 D23 1.69290 0.00073 0.00000 0.16425 0.16433 1.85723 D24 -2.58495 0.00109 0.00000 0.17185 0.17145 -2.41350 D25 1.77165 0.00162 0.00000 0.17007 0.16948 1.94113 D26 -2.44287 0.00109 0.00000 0.18461 0.18476 -2.25811 D27 -0.43754 0.00146 0.00000 0.19220 0.19188 -0.24566 D28 -2.51353 0.00166 0.00000 0.16436 0.16404 -2.34949 D29 -0.44487 0.00113 0.00000 0.17890 0.17932 -0.26554 D30 1.56047 0.00150 0.00000 0.18649 0.18644 1.74691 D31 1.25126 -0.00227 0.00000 -0.08186 -0.08381 1.16745 D32 -1.44724 -0.00153 0.00000 0.00936 0.00752 -1.43972 D33 -0.53963 -0.00122 0.00000 -0.14957 -0.14970 -0.68933 D34 3.04506 -0.00048 0.00000 -0.05835 -0.05837 2.98668 D35 -3.10039 -0.00011 0.00000 -0.09279 -0.09399 3.08881 D36 0.48430 0.00063 0.00000 -0.00157 -0.00266 0.48164 D37 -0.91159 0.00109 0.00000 -0.05611 -0.05543 -0.96702 D38 0.82079 -0.00040 0.00000 0.03623 0.03480 0.85559 D39 -2.93973 0.00003 0.00000 -0.04352 -0.04250 -2.98224 D40 1.78507 0.00059 0.00000 -0.15354 -0.15375 1.63132 D41 -2.76573 -0.00090 0.00000 -0.06120 -0.06352 -2.82926 D42 -0.24307 -0.00046 0.00000 -0.14095 -0.14083 -0.38390 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.303641 0.001800 NO RMS Displacement 0.105045 0.001200 NO Predicted change in Energy=-2.630685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566251 2.704916 0.012460 2 6 0 1.398870 1.582277 -0.031274 3 6 0 0.922673 0.347634 -0.474176 4 6 0 -0.691105 -0.043615 0.747482 5 6 0 -0.608911 0.880946 1.803694 6 6 0 -0.799203 2.236455 1.492108 7 1 0 0.985096 3.646406 0.359831 8 1 0 2.226711 1.563959 0.695312 9 1 0 0.055949 0.628956 2.622000 10 1 0 -1.674099 2.475223 0.891103 11 1 0 -0.593273 2.983470 2.256832 12 1 0 -0.136319 2.813972 -0.812489 13 1 0 1.565901 -0.521313 -0.349420 14 1 0 0.295653 0.289718 -1.360927 15 1 0 -1.469908 0.148639 0.010477 16 1 0 -0.504124 -1.101496 0.919849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398387 0.000000 3 C 2.433235 1.395446 0.000000 4 C 3.110567 2.760069 2.061505 0.000000 5 C 2.813608 2.808942 2.796223 1.406112 0.000000 6 C 2.067191 2.753210 3.224714 2.401015 1.403817 7 H 1.087428 2.141215 3.403140 4.071385 3.503337 8 H 2.127252 1.101628 2.132525 3.331767 3.120220 9 H 3.373384 3.122838 3.227485 2.127031 1.084049 10 H 2.417424 3.330356 3.624065 2.707664 2.123480 11 H 2.541514 3.341767 4.087069 3.383925 2.150857 12 H 1.089054 2.117587 2.705318 3.302590 3.286997 13 H 3.396882 2.134058 1.088290 2.554499 3.366308 14 H 2.791522 2.157724 1.087582 2.351635 3.344041 15 H 3.268103 3.207327 2.449272 1.089345 2.119721 16 H 4.056825 3.424712 2.465569 1.088019 2.173071 6 7 8 9 10 6 C 0.000000 7 H 2.540420 0.000000 8 H 3.200515 2.447600 0.000000 9 H 2.142894 3.884035 3.049355 0.000000 10 H 1.087961 2.953851 4.010618 3.065578 0.000000 11 H 1.088687 2.555259 3.522168 2.469529 1.814308 12 H 2.466599 1.823417 3.069187 4.075166 2.319859 13 H 4.073110 4.267347 2.424148 3.525962 4.584291 14 H 3.623300 3.834539 3.095285 4.004528 3.705130 15 H 2.646517 4.287594 4.017104 3.062514 2.496034 16 H 3.399481 5.007392 3.822634 2.491077 3.763321 11 12 13 14 15 11 H 0.000000 12 H 3.107776 0.000000 13 H 4.872174 3.773077 0.000000 14 H 4.597245 2.619015 1.815061 0.000000 15 H 3.721675 3.091882 3.129616 2.240057 0.000000 16 H 4.299118 4.297344 2.496529 2.788737 1.822782 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 -0.804657 1.346047 0.266368 2 6 0 -1.363669 0.257764 -0.410857 3 6 0 -1.241432 -1.040799 0.085189 4 6 0 0.791646 -1.323663 0.275936 5 6 0 1.396177 -0.264932 -0.424623 6 6 0 1.230760 1.029706 0.092341 7 1 0 -0.931610 2.339533 -0.157153 8 1 0 -1.463255 0.365293 -1.502692 9 1 0 1.492987 -0.382488 -1.497922 10 1 0 1.436093 1.155518 1.153317 11 1 0 1.557301 1.878324 -0.506374 12 1 0 -0.869295 1.319803 1.353185 13 1 0 -1.564353 -1.862174 -0.551554 14 1 0 -1.392199 -1.237947 1.144073 15 1 0 0.837100 -1.258542 1.362382 16 1 0 0.844281 -2.342058 -0.103386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5025245 3.8320171 2.4201189 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6127506120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538856623 A.U. after 13 cycles Convg = 0.5021D-08 -V/T = 2.0100 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 0.004697674 -0.000194036 -0.003233334 2 6 0.006154860 0.002454335 0.003294643 3 6 0.001015676 -0.002445442 -0.001486522 4 6 -0.004574432 -0.002391394 0.011055557 5 6 0.001529802 -0.003644720 -0.013899485 6 6 -0.004456809 0.001901758 0.005690117 7 1 -0.001489423 0.000724582 0.001363519 8 1 -0.003466617 -0.000291946 -0.005651276 9 1 0.001562212 -0.000353484 0.004924357 10 1 0.001888665 0.002141763 -0.003381360 11 1 -0.000684869 -0.000097852 0.000563447 12 1 -0.003015387 0.001354883 0.002337624 13 1 -0.000157206 -0.000437396 -0.000472814 14 1 0.000463845 0.002247239 -0.000662131 15 1 0.002360886 -0.000936903 -0.002615527 16 1 -0.001828876 -0.000031388 0.002173184 ------------------------------------------------------------------- Cartesian Forces: Max 0.013899485 RMS 0.003679411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006327029 RMS 0.001964275 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 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08263 0.00253 0.00810 0.01050 0.01197 Eigenvalues --- 0.01652 0.01792 0.01896 0.02164 0.02216 Eigenvalues --- 0.03076 0.03793 0.04286 0.04418 0.04705 Eigenvalues --- 0.05120 0.05274 0.05544 0.05844 0.06002 Eigenvalues --- 0.06440 0.06766 0.07996 0.09437 0.12058 Eigenvalues --- 0.12811 0.16000 0.30108 0.30373 0.32132 Eigenvalues --- 0.34378 0.34493 0.34725 0.34891 0.35066 Eigenvalues --- 0.35150 0.35233 0.35323 0.38051 0.38834 Eigenvalues --- 0.42266 0.644241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63319 -0.56729 -0.16608 -0.14976 0.13844 R1 D36 D17 A16 D39 1 0.13714 -0.13024 0.12435 -0.12152 -0.11633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.13714 0.00365 -0.08263 2 R2 -0.58260 -0.56729 0.00122 0.00253 3 R3 0.00412 -0.00293 -0.00144 0.00810 4 R4 0.00303 -0.00272 0.00101 0.01050 5 R5 -0.05471 -0.14976 -0.00075 0.01197 6 R6 -0.00003 -0.00401 -0.00042 0.01652 7 R7 0.58448 0.63319 -0.00084 0.01792 8 R8 -0.00409 -0.00005 0.00111 0.01896 9 R9 -0.00300 0.00089 0.00090 0.02164 10 R10 -0.05097 -0.16608 0.00061 0.02216 11 R11 -0.00300 0.00209 0.00106 0.03076 12 R12 -0.00409 -0.00020 -0.00624 0.03793 13 R13 0.05339 0.13844 -0.00059 0.04286 14 R14 0.00002 0.00264 -0.00217 0.04418 15 R15 0.00303 -0.00188 0.00045 0.04705 16 R16 0.00412 -0.00369 0.00137 0.05120 17 A1 0.10908 0.10907 0.00084 0.05274 18 A2 -0.05439 -0.04025 0.00055 0.05544 19 A3 -0.02152 -0.03334 0.00148 0.05844 20 A4 0.04725 -0.01247 -0.00293 0.06002 21 A5 0.00192 0.01498 -0.00019 0.06440 22 A6 -0.02926 -0.00044 0.00271 0.06766 23 A7 0.01159 0.01545 0.00143 0.07996 24 A8 -0.01096 -0.00551 -0.00074 0.09437 25 A9 -0.00003 -0.02072 -0.00365 0.12058 26 A10 -0.10853 -0.08811 0.00071 0.12811 27 A11 0.04749 0.03902 -0.00151 0.16000 28 A12 0.01980 0.04446 0.00339 0.30108 29 A13 -0.04415 -0.01573 0.00320 0.30373 30 A14 -0.00032 -0.03952 -0.00815 0.32132 31 A15 0.02321 0.00038 -0.00030 0.34378 32 A16 -0.10984 -0.12152 -0.00031 0.34493 33 A17 -0.00226 -0.01944 0.00008 0.34725 34 A18 -0.04302 0.01729 -0.00012 0.34891 35 A19 0.02178 0.04573 -0.00057 0.35066 36 A20 0.04924 0.02826 -0.00005 0.35150 37 A21 0.02623 0.00302 0.00027 0.35233 38 A22 -0.01105 0.02206 0.00077 0.35323 39 A23 0.01148 -0.02512 0.00477 0.38051 40 A24 -0.00035 0.01421 0.00180 0.38834 41 A25 0.10616 0.08602 0.00611 0.42266 42 A26 0.00690 0.03451 0.00895 0.64424 43 A27 0.04241 0.00525 0.000001000.00000 44 A28 -0.02786 -0.05503 0.000001000.00000 45 A29 -0.04984 -0.02825 0.000001000.00000 46 A30 -0.02828 -0.00133 0.000001000.00000 47 D1 0.05392 0.03542 0.000001000.00000 48 D2 0.05292 0.06515 0.000001000.00000 49 D3 0.16092 0.07541 0.000001000.00000 50 D4 0.15992 0.10515 0.000001000.00000 51 D5 -0.00323 -0.03252 0.000001000.00000 52 D6 -0.00422 -0.00278 0.000001000.00000 53 D7 -0.00888 -0.01564 0.000001000.00000 54 D8 -0.01008 0.00699 0.000001000.00000 55 D9 0.00895 -0.00274 0.000001000.00000 56 D10 -0.01647 -0.01264 0.000001000.00000 57 D11 -0.01767 0.00999 0.000001000.00000 58 D12 0.00136 0.00027 0.000001000.00000 59 D13 0.00112 -0.01366 0.000001000.00000 60 D14 -0.00008 0.00897 0.000001000.00000 61 D15 0.01894 -0.00076 0.000001000.00000 62 D16 0.05689 0.06341 0.000001000.00000 63 D17 0.16316 0.12435 0.000001000.00000 64 D18 -0.00531 -0.02440 0.000001000.00000 65 D19 0.05502 0.03761 0.000001000.00000 66 D20 0.16130 0.09854 0.000001000.00000 67 D21 -0.00718 -0.05021 0.000001000.00000 68 D22 0.01025 0.01838 0.000001000.00000 69 D23 -0.00063 0.02304 0.000001000.00000 70 D24 0.01697 0.02547 0.000001000.00000 71 D25 -0.00861 0.01323 0.000001000.00000 72 D26 -0.01949 0.01788 0.000001000.00000 73 D27 -0.00189 0.02032 0.000001000.00000 74 D28 0.00941 0.00023 0.000001000.00000 75 D29 -0.00147 0.00489 0.000001000.00000 76 D30 0.01613 0.00732 0.000001000.00000 77 D31 -0.05270 -0.05237 0.000001000.00000 78 D32 -0.05277 -0.07754 0.000001000.00000 79 D33 0.00481 0.02196 0.000001000.00000 80 D34 0.00474 -0.00320 0.000001000.00000 81 D35 -0.16271 -0.10508 0.000001000.00000 82 D36 -0.16278 -0.13024 0.000001000.00000 83 D37 -0.06014 -0.06177 0.000001000.00000 84 D38 -0.00161 0.00610 0.000001000.00000 85 D39 -0.16478 -0.11633 0.000001000.00000 86 D40 -0.05646 -0.04838 0.000001000.00000 87 D41 0.00207 0.01949 0.000001000.00000 88 D42 -0.16111 -0.10294 0.000001000.00000 RFO step: Lambda0=1.608536433D-04 Lambda=-2.87268410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04136771 RMS(Int)= 0.00120776 Iteration 2 RMS(Cart)= 0.00104927 RMS(Int)= 0.00057491 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00057491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64257 0.00188 0.00000 0.00359 0.00377 2.64634 R2 3.90642 0.00110 0.00000 -0.05303 -0.05307 3.85336 R3 2.05494 0.00049 0.00000 0.00187 0.00187 2.05682 R4 2.05801 0.00031 0.00000 0.00071 0.00071 2.05872 R5 2.63701 0.00343 0.00000 0.02464 0.02469 2.66170 R6 2.08177 -0.00633 0.00000 -0.01117 -0.01117 2.07061 R7 3.89568 0.00543 0.00000 -0.08255 -0.08253 3.81315 R8 2.05657 0.00020 0.00000 0.00071 0.00071 2.05728 R9 2.05523 0.00015 0.00000 0.00160 0.00160 2.05683 R10 2.65717 -0.00465 0.00000 -0.00515 -0.00515 2.65202 R11 2.05856 -0.00009 0.00000 -0.00093 -0.00093 2.05763 R12 2.05606 0.00006 0.00000 0.00021 0.00021 2.05627 R13 2.65283 0.00383 0.00000 0.00184 0.00166 2.65449 R14 2.04856 0.00476 0.00000 0.02419 0.02419 2.07274 R15 2.05595 0.00082 0.00000 0.00176 0.00176 2.05771 R16 2.05732 0.00020 0.00000 0.00104 0.00104 2.05836 A1 1.80673 0.00028 0.00000 0.02259 0.02315 1.82988 A2 2.06658 0.00022 0.00000 0.03365 0.03315 2.09973 A3 2.02730 0.00245 0.00000 0.03487 0.03441 2.06172 A4 1.79463 0.00011 0.00000 -0.04209 -0.04239 1.75225 A5 1.71001 -0.00398 0.00000 -0.07436 -0.07473 1.63528 A6 1.98642 -0.00042 0.00000 -0.01017 -0.01410 1.97232 A7 2.11419 0.00194 0.00000 -0.02202 -0.02218 2.09200 A8 2.02657 -0.00016 0.00000 0.00808 0.00814 2.03471 A9 2.03876 -0.00194 0.00000 0.00518 0.00508 2.04383 A10 1.82034 0.00043 0.00000 0.03030 0.03026 1.85061 A11 2.05823 -0.00061 0.00000 0.00787 0.00736 2.06560 A12 2.09744 -0.00039 0.00000 -0.03906 -0.03971 2.05774 A13 1.81647 0.00067 0.00000 0.00344 0.00307 1.81954 A14 1.59255 -0.00014 0.00000 0.01735 0.01818 1.61073 A15 1.97328 0.00047 0.00000 -0.00043 -0.00092 1.97236 A16 1.84896 -0.00101 0.00000 -0.00473 -0.00486 1.84409 A17 1.69636 -0.00337 0.00000 -0.05252 -0.05211 1.64425 A18 1.71518 0.00355 0.00000 0.03558 0.03592 1.75110 A19 2.01967 0.00114 0.00000 0.03571 0.03548 2.05515 A20 2.10630 -0.00042 0.00000 -0.01559 -0.01581 2.09049 A21 1.98411 -0.00032 0.00000 -0.00890 -0.00847 1.97564 A22 2.04908 0.00451 0.00000 0.02367 0.02358 2.07266 A23 2.03759 -0.00039 0.00000 -0.00543 -0.00547 2.03212 A24 2.06591 -0.00299 0.00000 -0.02956 -0.02957 2.03634 A25 1.86309 -0.00014 0.00000 -0.01047 -0.01061 1.85249 A26 1.65694 -0.00344 0.00000 -0.04834 -0.04774 1.60920 A27 1.79501 0.00128 0.00000 0.02114 0.02133 1.81635 A28 2.03033 0.00189 0.00000 0.04506 0.04460 2.07493 A29 2.07259 -0.00039 0.00000 -0.01808 -0.01811 2.05448 A30 1.97094 -0.00006 0.00000 -0.00198 -0.00198 1.96897 D1 1.17667 -0.00290 0.00000 -0.04441 -0.04478 1.13189 D2 -1.47630 -0.00195 0.00000 -0.02707 -0.02744 -1.50374 D3 -3.13556 -0.00246 0.00000 -0.06447 -0.06470 3.08293 D4 0.49466 -0.00151 0.00000 -0.04712 -0.04736 0.44730 D5 -0.67487 0.00067 0.00000 0.01663 0.01694 -0.65793 D6 2.95535 0.00162 0.00000 0.03397 0.03428 2.98963 D7 -0.17823 -0.00031 0.00000 0.01844 0.01863 -0.15960 D8 -2.26214 -0.00095 0.00000 -0.00829 -0.00852 -2.27066 D9 2.01600 -0.00014 0.00000 0.00362 0.00367 2.01967 D10 -2.33923 -0.00073 0.00000 -0.01038 -0.00914 -2.34836 D11 1.86006 -0.00137 0.00000 -0.03710 -0.03629 1.82377 D12 -0.14500 -0.00056 0.00000 -0.02519 -0.02410 -0.16909 D13 1.90636 0.00098 0.00000 0.03606 0.03519 1.94155 D14 -0.17754 0.00034 0.00000 0.00933 0.00804 -0.16950 D15 -2.18259 0.00115 0.00000 0.02124 0.02023 -2.16236 D16 -0.98299 0.00145 0.00000 0.01190 0.01202 -0.97097 D17 -2.98632 0.00063 0.00000 -0.01779 -0.01786 -3.00418 D18 0.76285 0.00141 0.00000 0.03805 0.03745 0.80031 D19 1.66674 0.00097 0.00000 -0.00486 -0.00465 1.66209 D20 -0.33658 0.00016 0.00000 -0.03455 -0.03453 -0.37111 D21 -2.87060 0.00093 0.00000 0.02129 0.02079 -2.84982 D22 -0.22671 0.00143 0.00000 0.04295 0.04272 -0.18399 D23 1.85723 0.00101 0.00000 0.05926 0.05955 1.91678 D24 -2.41350 0.00068 0.00000 0.04590 0.04568 -2.36782 D25 1.94113 0.00126 0.00000 0.06798 0.06778 2.00891 D26 -2.25811 0.00084 0.00000 0.08429 0.08461 -2.17350 D27 -0.24566 0.00051 0.00000 0.07093 0.07074 -0.17492 D28 -2.34949 0.00180 0.00000 0.07293 0.07257 -2.27692 D29 -0.26554 0.00138 0.00000 0.08924 0.08940 -0.17615 D30 1.74691 0.00105 0.00000 0.07589 0.07553 1.82244 D31 1.16745 -0.00211 0.00000 -0.01805 -0.01837 1.14909 D32 -1.43972 -0.00326 0.00000 0.01235 0.01220 -1.42752 D33 -0.68933 0.00200 0.00000 0.03173 0.03183 -0.65749 D34 2.98668 0.00085 0.00000 0.06213 0.06240 3.04908 D35 3.08881 0.00145 0.00000 0.01568 0.01542 3.10423 D36 0.48164 0.00030 0.00000 0.04608 0.04599 0.52762 D37 -0.96702 0.00015 0.00000 -0.01296 -0.01262 -0.97964 D38 0.85559 -0.00323 0.00000 -0.05733 -0.05767 0.79792 D39 -2.98224 -0.00116 0.00000 -0.02154 -0.02142 -3.00366 D40 1.63132 0.00218 0.00000 -0.03600 -0.03568 1.59564 D41 -2.82926 -0.00120 0.00000 -0.08037 -0.08073 -2.90999 D42 -0.38390 0.00087 0.00000 -0.04458 -0.04449 -0.42839 Item Value Threshold Converged? Maximum Force 0.006327 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.135839 0.001800 NO RMS Displacement 0.041369 0.001200 NO Predicted change in Energy=-1.526140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575338 2.696628 0.032314 2 6 0 1.410848 1.574466 -0.028920 3 6 0 0.892550 0.336699 -0.456944 4 6 0 -0.675551 -0.058195 0.750018 5 6 0 -0.607429 0.890293 1.782114 6 6 0 -0.800630 2.245734 1.468062 7 1 0 0.954009 3.643172 0.413525 8 1 0 2.248375 1.547688 0.677073 9 1 0 0.084813 0.669035 2.603650 10 1 0 -1.630228 2.522250 0.819221 11 1 0 -0.615156 2.978778 2.252081 12 1 0 -0.175154 2.821333 -0.747470 13 1 0 1.524740 -0.545552 -0.372327 14 1 0 0.265899 0.327269 -1.346828 15 1 0 -1.418325 0.095122 -0.031250 16 1 0 -0.493938 -1.108572 0.968542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400383 0.000000 3 C 2.430897 1.408511 0.000000 4 C 3.109481 2.761411 2.017830 0.000000 5 C 2.779134 2.796673 2.751324 1.403386 0.000000 6 C 2.039109 2.753578 3.196391 2.416468 1.404697 7 H 1.088420 2.164256 3.419686 4.058178 3.448110 8 H 2.129514 1.095717 2.142603 3.336694 3.131916 9 H 3.311121 3.083602 3.182785 2.131423 1.096848 10 H 2.348223 3.296328 3.573462 2.752252 2.153268 11 H 2.534611 3.358534 4.073398 3.388664 2.140723 12 H 1.089427 2.141586 2.719890 3.283983 3.211630 13 H 3.402474 2.150669 1.088665 2.517629 3.354015 14 H 2.758921 2.145528 1.088428 2.330596 3.296965 15 H 3.278195 3.192598 2.362143 1.088853 2.139659 16 H 4.061948 3.438290 2.458286 1.088131 2.161075 6 7 8 9 10 6 C 0.000000 7 H 2.478636 0.000000 8 H 3.226354 2.477074 0.000000 9 H 2.135310 3.794422 3.027331 0.000000 10 H 1.088893 2.845932 4.001692 3.091918 0.000000 11 H 1.089239 2.506787 3.567699 2.438949 1.814353 12 H 2.372997 1.816132 3.086258 3.991237 2.158983 13 H 4.072549 4.299850 2.450825 3.522080 4.559058 14 H 3.569537 3.816746 3.084771 3.969367 3.620083 15 H 2.693439 4.291206 4.007039 3.087313 2.580533 16 H 3.405136 4.998366 3.828963 2.483630 3.807403 11 12 13 14 15 11 H 0.000000 12 H 3.035736 0.000000 13 H 4.887491 3.790288 0.000000 14 H 4.556194 2.602712 1.815530 0.000000 15 H 3.764858 3.080693 3.031242 2.149709 0.000000 16 H 4.285860 4.300055 2.487967 2.828415 1.817404 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 -0.717397 1.385876 0.252340 2 6 0 -1.356399 0.330527 -0.410221 3 6 0 -1.262890 -0.978245 0.101908 4 6 0 0.709179 -1.377047 0.255336 5 6 0 1.360381 -0.333095 -0.419640 6 6 0 1.272800 0.967826 0.102956 7 1 0 -0.739028 2.390438 -0.166045 8 1 0 -1.479491 0.434888 -1.493990 9 1 0 1.423971 -0.422054 -1.511024 10 1 0 1.427165 1.117344 1.170431 11 1 0 1.670217 1.783579 -0.499579 12 1 0 -0.709115 1.378453 1.341710 13 1 0 -1.656115 -1.797355 -0.497779 14 1 0 -1.419028 -1.119660 1.169755 15 1 0 0.710578 -1.355617 1.343977 16 1 0 0.736805 -2.385065 -0.153523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4789724 3.9210331 2.4428852 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2866819599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539352955 A.U. after 13 cycles Convg = 0.6736D-08 -V/T = 2.0101 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 0.004704371 0.000984843 -0.002234655 2 6 -0.000731096 0.000781403 -0.000941110 3 6 0.003690533 0.003698946 -0.001920706 4 6 -0.000379281 -0.003729570 0.003484602 5 6 0.001629580 0.002608054 -0.004938665 6 6 -0.004713940 -0.002145017 0.008646268 7 1 0.002052432 -0.000818178 -0.000840466 8 1 -0.001213555 0.000232132 -0.003185825 9 1 -0.005621901 -0.000189273 -0.000340496 10 1 -0.000310327 -0.001795428 0.000979908 11 1 0.000036383 0.000536897 -0.000600825 12 1 0.001939346 -0.000504842 -0.000780011 13 1 0.000493199 0.000407121 -0.000442285 14 1 0.001208972 0.000405902 -0.000549998 15 1 -0.001966433 -0.000362990 0.002424524 16 1 -0.000818283 -0.000109998 0.001239739 ------------------------------------------------------------------- Cartesian Forces: Max 0.008646268 RMS 0.002483055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009354685 RMS 0.001726654 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 13 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08288 0.00142 0.00448 0.00927 0.01166 Eigenvalues --- 0.01654 0.01821 0.02112 0.02196 0.02484 Eigenvalues --- 0.03108 0.04216 0.04319 0.04551 0.04783 Eigenvalues --- 0.05138 0.05440 0.05514 0.05897 0.06266 Eigenvalues --- 0.06579 0.07333 0.07939 0.09354 0.12027 Eigenvalues --- 0.12804 0.15979 0.30079 0.30278 0.32132 Eigenvalues --- 0.34378 0.34492 0.34726 0.34894 0.35065 Eigenvalues --- 0.35151 0.35242 0.35327 0.38022 0.38882 Eigenvalues --- 0.42173 0.631481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63151 -0.56924 -0.16594 -0.14952 0.14003 R1 D36 D17 A16 D39 1 0.13658 -0.13468 0.12633 -0.11971 -0.11422 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05188 0.13658 -0.00071 -0.08288 2 R2 -0.58694 -0.56924 0.00070 0.00142 3 R3 0.00407 -0.00291 -0.00166 0.00448 4 R4 0.00299 -0.00244 0.00027 0.00927 5 R5 -0.05412 -0.14952 -0.00025 0.01166 6 R6 0.00003 -0.00283 -0.00004 0.01654 7 R7 0.58113 0.63151 0.00026 0.01821 8 R8 -0.00414 -0.00002 0.00019 0.02112 9 R9 -0.00305 0.00092 -0.00016 0.02196 10 R10 -0.05172 -0.16594 -0.00159 0.02484 11 R11 -0.00305 0.00226 0.00107 0.03108 12 R12 -0.00414 -0.00031 -0.00040 0.04216 13 R13 0.05372 0.14003 -0.00110 0.04319 14 R14 0.00003 0.00303 0.00134 0.04551 15 R15 0.00299 -0.00166 -0.00158 0.04783 16 R16 0.00408 -0.00365 -0.00025 0.05138 17 A1 0.11031 0.10407 -0.00142 0.05440 18 A2 -0.04982 -0.03655 0.00051 0.05514 19 A3 -0.01630 -0.02888 -0.00094 0.05897 20 A4 0.04392 -0.01541 -0.00155 0.06266 21 A5 -0.00160 0.01878 -0.00217 0.06579 22 A6 -0.02341 0.00283 0.00570 0.07333 23 A7 0.00900 0.01522 0.00050 0.07939 24 A8 -0.01003 -0.00646 0.00052 0.09354 25 A9 0.00040 -0.02071 -0.00008 0.12027 26 A10 -0.10654 -0.09095 -0.00200 0.12804 27 A11 0.05109 0.04074 -0.00239 0.15979 28 A12 0.02318 0.05097 -0.00019 0.30079 29 A13 -0.04340 -0.01761 0.00078 0.30278 30 A14 -0.00464 -0.04094 0.00058 0.32132 31 A15 0.02583 0.00368 -0.00031 0.34378 32 A16 -0.10764 -0.11971 -0.00004 0.34492 33 A17 -0.00139 -0.01747 -0.00037 0.34726 34 A18 -0.04470 0.01305 0.00053 0.34894 35 A19 0.01836 0.04096 -0.00010 0.35065 36 A20 0.05057 0.03199 0.00007 0.35151 37 A21 0.02431 0.00271 -0.00097 0.35242 38 A22 -0.01005 0.02086 -0.00070 0.35327 39 A23 0.00918 -0.02418 0.00078 0.38022 40 A24 -0.00049 0.01714 -0.00147 0.38882 41 A25 0.10932 0.08943 0.00076 0.42173 42 A26 0.00147 0.02844 0.01377 0.63148 43 A27 0.04387 0.00585 0.000001000.00000 44 A28 -0.02335 -0.05102 0.000001000.00000 45 A29 -0.05060 -0.02917 0.000001000.00000 46 A30 -0.02564 0.00059 0.000001000.00000 47 D1 0.04993 0.03968 0.000001000.00000 48 D2 0.05131 0.07071 0.000001000.00000 49 D3 0.16094 0.07767 0.000001000.00000 50 D4 0.16232 0.10871 0.000001000.00000 51 D5 -0.00871 -0.03469 0.000001000.00000 52 D6 -0.00733 -0.00366 0.000001000.00000 53 D7 -0.00866 -0.01604 0.000001000.00000 54 D8 -0.00822 0.00845 0.000001000.00000 55 D9 0.01130 -0.00138 0.000001000.00000 56 D10 -0.01879 -0.01133 0.000001000.00000 57 D11 -0.01834 0.01315 0.000001000.00000 58 D12 0.00118 0.00332 0.000001000.00000 59 D13 -0.00108 -0.01620 0.000001000.00000 60 D14 -0.00064 0.00828 0.000001000.00000 61 D15 0.01888 -0.00155 0.000001000.00000 62 D16 0.06043 0.05996 0.000001000.00000 63 D17 0.16534 0.12633 0.000001000.00000 64 D18 0.00036 -0.02321 0.000001000.00000 65 D19 0.05613 0.03284 0.000001000.00000 66 D20 0.16105 0.09921 0.000001000.00000 67 D21 -0.00393 -0.05033 0.000001000.00000 68 D22 0.00721 0.01312 0.000001000.00000 69 D23 -0.00055 0.02058 0.000001000.00000 70 D24 0.01683 0.02142 0.000001000.00000 71 D25 -0.01190 0.00388 0.000001000.00000 72 D26 -0.01966 0.01134 0.000001000.00000 73 D27 -0.00229 0.01218 0.000001000.00000 74 D28 0.00677 -0.00725 0.000001000.00000 75 D29 -0.00099 0.00021 0.000001000.00000 76 D30 0.01639 0.00105 0.000001000.00000 77 D31 -0.05606 -0.05075 0.000001000.00000 78 D32 -0.05358 -0.08088 0.000001000.00000 79 D33 0.00350 0.02612 0.000001000.00000 80 D34 0.00598 -0.00400 0.000001000.00000 81 D35 -0.16446 -0.10456 0.000001000.00000 82 D36 -0.16198 -0.13468 0.000001000.00000 83 D37 -0.05499 -0.05879 0.000001000.00000 84 D38 0.00544 0.01058 0.000001000.00000 85 D39 -0.16070 -0.11422 0.000001000.00000 86 D40 -0.05442 -0.04169 0.000001000.00000 87 D41 0.00601 0.02768 0.000001000.00000 88 D42 -0.16012 -0.09713 0.000001000.00000 RFO step: Lambda0=6.080776004D-06 Lambda=-1.83329833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04891856 RMS(Int)= 0.00131029 Iteration 2 RMS(Cart)= 0.00138016 RMS(Int)= 0.00051498 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00051498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64634 -0.00322 0.00000 -0.00387 -0.00407 2.64227 R2 3.85336 0.00935 0.00000 0.10082 0.10081 3.95417 R3 2.05682 -0.00029 0.00000 -0.00118 -0.00118 2.05564 R4 2.05872 -0.00084 0.00000 -0.00226 -0.00226 2.05646 R5 2.66170 -0.00191 0.00000 0.00143 0.00112 2.66282 R6 2.07061 -0.00299 0.00000 -0.00775 -0.00775 2.06285 R7 3.81315 0.00765 0.00000 0.10673 0.10672 3.91986 R8 2.05728 -0.00008 0.00000 -0.00079 -0.00079 2.05649 R9 2.05683 -0.00025 0.00000 -0.00169 -0.00169 2.05514 R10 2.65202 -0.00105 0.00000 -0.00967 -0.00936 2.64266 R11 2.05763 -0.00045 0.00000 -0.00104 -0.00104 2.05660 R12 2.05627 0.00022 0.00000 0.00064 0.00064 2.05691 R13 2.65449 -0.00194 0.00000 -0.00819 -0.00795 2.64654 R14 2.07274 -0.00377 0.00000 -0.00879 -0.00879 2.06396 R15 2.05771 -0.00080 0.00000 -0.00232 -0.00232 2.05539 R16 2.05836 -0.00006 0.00000 -0.00134 -0.00134 2.05702 A1 1.82988 0.00054 0.00000 0.01867 0.01838 1.84826 A2 2.09973 -0.00103 0.00000 0.02266 0.02234 2.12207 A3 2.06172 -0.00109 0.00000 -0.02877 -0.02839 2.03333 A4 1.75225 0.00179 0.00000 -0.00302 -0.00324 1.74901 A5 1.63528 0.00027 0.00000 -0.01107 -0.01100 1.62428 A6 1.97232 0.00069 0.00000 0.00139 0.00139 1.97370 A7 2.09200 0.00102 0.00000 -0.03016 -0.02988 2.06212 A8 2.03471 -0.00015 0.00000 0.02417 0.02395 2.05866 A9 2.04383 -0.00079 0.00000 0.01913 0.01885 2.06268 A10 1.85061 0.00081 0.00000 0.02797 0.02790 1.87851 A11 2.06560 -0.00096 0.00000 0.02669 0.02683 2.09243 A12 2.05774 -0.00005 0.00000 -0.02008 -0.01984 2.03789 A13 1.81954 0.00052 0.00000 -0.03529 -0.03550 1.78404 A14 1.61073 0.00026 0.00000 -0.00494 -0.00482 1.60591 A15 1.97236 0.00005 0.00000 -0.00228 -0.00254 1.96983 A16 1.84409 -0.00068 0.00000 -0.06057 -0.06012 1.78397 A17 1.64425 0.00122 0.00000 0.08525 0.08506 1.72931 A18 1.75110 0.00210 0.00000 -0.00119 -0.00283 1.74827 A19 2.05515 -0.00148 0.00000 -0.00987 -0.00866 2.04649 A20 2.09049 -0.00010 0.00000 -0.01120 -0.01214 2.07835 A21 1.97564 0.00009 0.00000 0.01271 0.01195 1.98759 A22 2.07266 0.00246 0.00000 0.03419 0.03414 2.10680 A23 2.03212 -0.00069 0.00000 -0.01350 -0.01336 2.01877 A24 2.03634 -0.00109 0.00000 -0.01692 -0.01686 2.01948 A25 1.85249 -0.00097 0.00000 -0.04914 -0.04893 1.80355 A26 1.60920 0.00077 0.00000 0.07863 0.07901 1.68820 A27 1.81635 0.00039 0.00000 -0.03780 -0.03846 1.77789 A28 2.07493 -0.00104 0.00000 -0.01040 -0.00976 2.06517 A29 2.05448 0.00081 0.00000 0.01449 0.01276 2.06724 A30 1.96897 0.00010 0.00000 0.00423 0.00501 1.97397 D1 1.13189 -0.00132 0.00000 0.00014 -0.00021 1.13168 D2 -1.50374 -0.00126 0.00000 -0.03322 -0.03348 -1.53722 D3 3.08293 0.00081 0.00000 0.02180 0.02180 3.10473 D4 0.44730 0.00087 0.00000 -0.01156 -0.01147 0.43583 D5 -0.65793 -0.00155 0.00000 0.01332 0.01325 -0.64468 D6 2.98963 -0.00149 0.00000 -0.02004 -0.02002 2.96961 D7 -0.15960 0.00001 0.00000 -0.03177 -0.03309 -0.19270 D8 -2.27066 0.00105 0.00000 -0.03832 -0.03848 -2.30914 D9 2.01967 0.00066 0.00000 -0.05984 -0.05921 1.96045 D10 -2.34836 0.00012 0.00000 -0.06336 -0.06448 -2.41284 D11 1.82377 0.00116 0.00000 -0.06991 -0.06987 1.75390 D12 -0.16909 0.00076 0.00000 -0.09143 -0.09060 -0.25969 D13 1.94155 -0.00093 0.00000 -0.06178 -0.06294 1.87861 D14 -0.16950 0.00011 0.00000 -0.06833 -0.06833 -0.23783 D15 -2.16236 -0.00028 0.00000 -0.08985 -0.08906 -2.25142 D16 -0.97097 0.00034 0.00000 0.02436 0.02469 -0.94628 D17 -3.00418 -0.00036 0.00000 0.03292 0.03286 -2.97132 D18 0.80031 0.00112 0.00000 0.02712 0.02713 0.82744 D19 1.66209 0.00047 0.00000 0.05921 0.05943 1.72152 D20 -0.37111 -0.00024 0.00000 0.06777 0.06760 -0.30352 D21 -2.84982 0.00124 0.00000 0.06197 0.06187 -2.78795 D22 -0.18399 0.00120 0.00000 -0.02131 -0.02021 -0.20420 D23 1.91678 -0.00011 0.00000 -0.01560 -0.01603 1.90075 D24 -2.36782 0.00061 0.00000 0.01724 0.01756 -2.35027 D25 2.00891 0.00078 0.00000 0.00532 0.00593 2.01484 D26 -2.17350 -0.00053 0.00000 0.01104 0.01011 -2.16340 D27 -0.17492 0.00019 0.00000 0.04387 0.04370 -0.13122 D28 -2.27692 0.00099 0.00000 -0.00415 -0.00323 -2.28015 D29 -0.17615 -0.00032 0.00000 0.00156 0.00094 -0.17520 D30 1.82244 0.00040 0.00000 0.03440 0.03453 1.85697 D31 1.14909 -0.00134 0.00000 0.07513 0.07518 1.22426 D32 -1.42752 -0.00218 0.00000 0.07419 0.07399 -1.35353 D33 -0.65749 -0.00178 0.00000 0.01347 0.01341 -0.64409 D34 3.04908 -0.00262 0.00000 0.01253 0.01222 3.06131 D35 3.10423 0.00077 0.00000 0.02339 0.02404 3.12827 D36 0.52762 -0.00007 0.00000 0.02246 0.02286 0.55048 D37 -0.97964 0.00037 0.00000 -0.05821 -0.05876 -1.03840 D38 0.79792 0.00027 0.00000 0.00228 0.00220 0.80012 D39 -3.00366 0.00011 0.00000 0.01702 0.01682 -2.98684 D40 1.59564 0.00134 0.00000 -0.05613 -0.05646 1.53918 D41 -2.90999 0.00124 0.00000 0.00436 0.00450 -2.90549 D42 -0.42839 0.00108 0.00000 0.01909 0.01912 -0.40926 Item Value Threshold Converged? Maximum Force 0.009355 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.169066 0.001800 NO RMS Displacement 0.048892 0.001200 NO Predicted change in Energy=-1.033999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598302 2.690235 0.027589 2 6 0 1.456082 1.586887 -0.015829 3 6 0 0.929220 0.351587 -0.442470 4 6 0 -0.726248 -0.065885 0.735611 5 6 0 -0.614230 0.888066 1.751998 6 6 0 -0.834328 2.245406 1.486383 7 1 0 0.937242 3.661898 0.380143 8 1 0 2.310476 1.575948 0.663521 9 1 0 0.125544 0.670553 2.525509 10 1 0 -1.705995 2.521247 0.897211 11 1 0 -0.596345 2.970785 2.262323 12 1 0 -0.144703 2.759135 -0.764524 13 1 0 1.521109 -0.555593 -0.337729 14 1 0 0.329039 0.362162 -1.349332 15 1 0 -1.507791 0.085846 -0.006394 16 1 0 -0.537213 -1.112130 0.968849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398231 0.000000 3 C 2.408264 1.409103 0.000000 4 C 3.138778 2.838817 2.074303 0.000000 5 C 2.773380 2.810651 2.736008 1.398433 0.000000 6 C 2.092458 2.817138 3.227557 2.432572 1.400488 7 H 1.087797 2.175238 3.410999 4.097551 3.461675 8 H 2.139530 1.091616 2.151776 3.452898 3.195602 9 H 3.246879 3.011378 3.091365 2.114623 1.092198 10 H 2.468721 3.421316 3.666951 2.771151 2.142403 11 H 2.549495 3.364165 4.062444 3.401337 2.144405 12 H 1.088231 2.120666 2.655808 3.251052 3.170842 13 H 3.394176 2.167503 1.088246 2.538205 3.318250 14 H 2.718150 2.132700 1.087533 2.375676 3.283988 15 H 3.349571 3.322312 2.489941 1.088303 2.129308 16 H 4.078400 3.496786 2.506934 1.088468 2.149428 6 7 8 9 10 6 C 0.000000 7 H 2.523623 0.000000 8 H 3.318896 2.513417 0.000000 9 H 2.116908 3.769561 3.010094 0.000000 10 H 1.087664 2.924917 4.132825 3.070987 0.000000 11 H 1.088529 2.524307 3.598798 2.425172 1.815747 12 H 2.409581 1.815447 3.076873 3.906344 2.292507 13 H 4.089140 4.317809 2.483761 3.413088 4.626686 14 H 3.597403 3.774818 3.074239 3.892417 3.721554 15 H 2.710283 4.349223 4.153113 3.069235 2.605181 16 H 3.410157 5.031097 3.927890 2.457722 3.817410 11 12 13 14 15 11 H 0.000000 12 H 3.067667 0.000000 13 H 4.866131 3.734234 0.000000 14 H 4.550308 2.512352 1.812910 0.000000 15 H 3.781625 3.095035 3.113754 2.292112 0.000000 16 H 4.283314 4.259735 2.500714 2.880606 1.824355 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 -0.894542 1.274208 0.280502 2 6 0 -1.426597 0.172926 -0.397100 3 6 0 -1.144293 -1.114381 0.101613 4 6 0 0.916639 -1.289204 0.258873 5 6 0 1.363310 -0.164873 -0.442538 6 6 0 1.182668 1.122108 0.079399 7 1 0 -1.048757 2.290712 -0.074800 8 1 0 -1.631952 0.278911 -1.463974 9 1 0 1.331738 -0.243251 -1.531463 10 1 0 1.424857 1.293304 1.125846 11 1 0 1.409080 1.976008 -0.556594 12 1 0 -0.853292 1.203140 1.365626 13 1 0 -1.405818 -1.992682 -0.485304 14 1 0 -1.277088 -1.265500 1.170377 15 1 0 1.008503 -1.269198 1.343108 16 1 0 1.059617 -2.276145 -0.177325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4852632 3.8062594 2.4047972 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1598973724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538983372 A.U. after 14 cycles Convg = 0.4848D-08 -V/T = 2.0101 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 0.002818822 0.002544985 -0.004508383 2 6 -0.004970984 -0.002030851 0.001448358 3 6 0.001519455 0.001340868 -0.003761283 4 6 0.000374688 -0.001921040 0.005555292 5 6 0.002799494 0.004396034 -0.002061399 6 6 -0.002290737 -0.002997927 0.006697924 7 1 0.002644735 -0.000990611 0.000126829 8 1 -0.000376897 0.000016337 -0.000420179 9 1 -0.003669918 -0.001541020 0.002857452 10 1 0.001728172 0.000734819 -0.003740409 11 1 -0.000655129 -0.000400483 0.000398703 12 1 -0.001176981 0.000571251 0.000374013 13 1 0.002276910 0.001379293 -0.000673365 14 1 -0.002088206 -0.000864878 0.000383786 15 1 0.001048297 -0.000454587 -0.002119255 16 1 0.000018278 0.000217810 -0.000558085 ------------------------------------------------------------------- Cartesian Forces: Max 0.006697924 RMS 0.002417489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004786303 RMS 0.001548063 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 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 --- -0.08333 0.00274 0.00585 0.00941 0.01316 Eigenvalues --- 0.01670 0.01861 0.02158 0.02286 0.02549 Eigenvalues --- 0.03746 0.04211 0.04384 0.04657 0.04899 Eigenvalues --- 0.05175 0.05518 0.05769 0.05907 0.06281 Eigenvalues --- 0.06595 0.07668 0.08097 0.09438 0.12240 Eigenvalues --- 0.12843 0.16084 0.30138 0.30439 0.32130 Eigenvalues --- 0.34379 0.34498 0.34728 0.34905 0.35065 Eigenvalues --- 0.35153 0.35252 0.35328 0.38043 0.38952 Eigenvalues --- 0.42236 0.640591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62220 -0.57451 -0.16378 -0.15101 0.14121 D36 R1 D17 D39 D4 1 -0.13818 0.13655 0.12599 -0.11731 0.11269 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.13655 -0.00117 -0.08333 2 R2 -0.58516 -0.57451 -0.00047 0.00274 3 R3 0.00408 -0.00279 -0.00116 0.00585 4 R4 0.00299 -0.00248 0.00049 0.00941 5 R5 -0.05539 -0.15101 -0.00158 0.01316 6 R6 0.00000 -0.00250 0.00009 0.01670 7 R7 0.58112 0.62220 0.00086 0.01861 8 R8 -0.00413 0.00006 -0.00045 0.02158 9 R9 -0.00304 0.00075 -0.00120 0.02286 10 R10 -0.05051 -0.16378 -0.00075 0.02549 11 R11 -0.00304 0.00228 -0.00292 0.03746 12 R12 -0.00413 -0.00029 0.00042 0.04211 13 R13 0.05347 0.14121 0.00047 0.04384 14 R14 0.00000 0.00272 0.00227 0.04657 15 R15 0.00299 -0.00163 -0.00274 0.04899 16 R16 0.00408 -0.00354 -0.00113 0.05175 17 A1 0.11022 0.10188 0.00045 0.05518 18 A2 -0.05310 -0.04283 0.00449 0.05769 19 A3 -0.01453 -0.02576 0.00013 0.05907 20 A4 0.04219 -0.01476 0.00059 0.06281 21 A5 0.00019 0.02591 -0.00125 0.06595 22 A6 -0.02347 0.00297 -0.00507 0.07668 23 A7 0.01078 0.02007 0.00411 0.08097 24 A8 -0.01084 -0.00990 0.00031 0.09438 25 A9 -0.00040 -0.02349 0.00193 0.12240 26 A10 -0.10799 -0.09571 0.00015 0.12843 27 A11 0.05139 0.03689 0.00047 0.16084 28 A12 0.02280 0.05519 0.00073 0.30138 29 A13 -0.04092 -0.01275 0.00366 0.30439 30 A14 -0.00487 -0.04147 -0.00012 0.32130 31 A15 0.02504 0.00264 0.00002 0.34379 32 A16 -0.10612 -0.11147 0.00071 0.34498 33 A17 -0.00298 -0.02329 -0.00026 0.34728 34 A18 -0.04635 0.01070 -0.00106 0.34905 35 A19 0.02194 0.04150 0.00006 0.35065 36 A20 0.04636 0.03247 0.00038 0.35153 37 A21 0.02743 0.00246 0.00101 0.35252 38 A22 -0.01170 0.01482 0.00006 0.35328 39 A23 0.01170 -0.02064 -0.00036 0.38043 40 A24 -0.00114 0.02006 -0.00143 0.38952 41 A25 0.10879 0.09565 0.00211 0.42236 42 A26 0.00321 0.02651 0.00933 0.64059 43 A27 0.04314 0.00649 0.000001000.00000 44 A28 -0.02764 -0.05807 0.000001000.00000 45 A29 -0.04315 -0.02263 0.000001000.00000 46 A30 -0.02678 -0.00018 0.000001000.00000 47 D1 0.04934 0.04011 0.000001000.00000 48 D2 0.05048 0.07599 0.000001000.00000 49 D3 0.16111 0.07680 0.000001000.00000 50 D4 0.16225 0.11269 0.000001000.00000 51 D5 -0.00784 -0.03837 0.000001000.00000 52 D6 -0.00670 -0.00249 0.000001000.00000 53 D7 -0.00758 -0.01394 0.000001000.00000 54 D8 -0.00991 0.01173 0.000001000.00000 55 D9 0.00728 0.00277 0.000001000.00000 56 D10 -0.01720 -0.00332 0.000001000.00000 57 D11 -0.01953 0.02235 0.000001000.00000 58 D12 -0.00233 0.01339 0.000001000.00000 59 D13 0.00096 -0.01004 0.000001000.00000 60 D14 -0.00137 0.01563 0.000001000.00000 61 D15 0.01582 0.00667 0.000001000.00000 62 D16 0.05867 0.05654 0.000001000.00000 63 D17 0.16577 0.12599 0.000001000.00000 64 D18 -0.00008 -0.02508 0.000001000.00000 65 D19 0.05468 0.02432 0.000001000.00000 66 D20 0.16179 0.09376 0.000001000.00000 67 D21 -0.00406 -0.05731 0.000001000.00000 68 D22 0.00915 0.01490 0.000001000.00000 69 D23 -0.00169 0.01628 0.000001000.00000 70 D24 0.01389 0.01521 0.000001000.00000 71 D25 -0.00920 0.00177 0.000001000.00000 72 D26 -0.02004 0.00315 0.000001000.00000 73 D27 -0.00446 0.00208 0.000001000.00000 74 D28 0.00990 -0.00769 0.000001000.00000 75 D29 -0.00094 -0.00631 0.000001000.00000 76 D30 0.01464 -0.00738 0.000001000.00000 77 D31 -0.05717 -0.05870 0.000001000.00000 78 D32 -0.05507 -0.09096 0.000001000.00000 79 D33 0.00217 0.02049 0.000001000.00000 80 D34 0.00426 -0.01176 0.000001000.00000 81 D35 -0.16455 -0.10593 0.000001000.00000 82 D36 -0.16245 -0.13818 0.000001000.00000 83 D37 -0.05793 -0.05522 0.000001000.00000 84 D38 0.00293 0.01347 0.000001000.00000 85 D39 -0.16437 -0.11731 0.000001000.00000 86 D40 -0.05612 -0.03533 0.000001000.00000 87 D41 0.00474 0.03336 0.000001000.00000 88 D42 -0.16256 -0.09742 0.000001000.00000 RFO step: Lambda0=1.633020438D-05 Lambda=-2.15599447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03345386 RMS(Int)= 0.00075915 Iteration 2 RMS(Cart)= 0.00082749 RMS(Int)= 0.00025437 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00025437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64227 -0.00149 0.00000 -0.00464 -0.00453 2.63774 R2 3.95417 0.00368 0.00000 0.00471 0.00460 3.95877 R3 2.05564 -0.00002 0.00000 -0.00040 -0.00040 2.05524 R4 2.05646 0.00057 0.00000 0.00106 0.00106 2.05752 R5 2.66282 -0.00155 0.00000 -0.00861 -0.00849 2.65433 R6 2.06285 -0.00056 0.00000 0.00317 0.00317 2.06603 R7 3.91986 0.00165 0.00000 0.00150 0.00159 3.92146 R8 2.05649 0.00002 0.00000 -0.00017 -0.00017 2.05632 R9 2.05514 0.00082 0.00000 0.00068 0.00068 2.05582 R10 2.64266 0.00111 0.00000 0.00134 0.00129 2.64395 R11 2.05660 0.00063 0.00000 0.00001 0.00001 2.05660 R12 2.05691 -0.00032 0.00000 -0.00113 -0.00113 2.05578 R13 2.64654 -0.00108 0.00000 0.00253 0.00236 2.64890 R14 2.06396 -0.00015 0.00000 0.00557 0.00557 2.06953 R15 2.05539 0.00083 0.00000 0.00006 0.00006 2.05544 R16 2.05702 -0.00013 0.00000 -0.00005 -0.00005 2.05697 A1 1.84826 -0.00055 0.00000 -0.03009 -0.02967 1.81859 A2 2.12207 -0.00094 0.00000 -0.01602 -0.01602 2.10605 A3 2.03333 0.00026 0.00000 0.00881 0.00887 2.04220 A4 1.74901 0.00192 0.00000 0.01515 0.01463 1.76364 A5 1.62428 -0.00106 0.00000 0.01732 0.01714 1.64141 A6 1.97370 0.00054 0.00000 0.00880 0.00864 1.98234 A7 2.06212 0.00377 0.00000 0.03004 0.03000 2.09212 A8 2.05866 -0.00137 0.00000 -0.01057 -0.01040 2.04826 A9 2.06268 -0.00187 0.00000 -0.01699 -0.01703 2.04566 A10 1.87851 -0.00145 0.00000 -0.03394 -0.03361 1.84490 A11 2.09243 -0.00160 0.00000 -0.01725 -0.01739 2.07504 A12 2.03789 0.00150 0.00000 0.03331 0.03289 2.07078 A13 1.78404 0.00265 0.00000 0.01391 0.01313 1.79718 A14 1.60591 -0.00118 0.00000 -0.01044 -0.00985 1.59606 A15 1.96983 0.00022 0.00000 0.00592 0.00585 1.97567 A16 1.78397 0.00201 0.00000 0.02720 0.02711 1.81108 A17 1.72931 -0.00427 0.00000 -0.06097 -0.06093 1.66838 A18 1.74827 0.00122 0.00000 -0.00726 -0.00770 1.74058 A19 2.04649 0.00100 0.00000 0.00794 0.00832 2.05480 A20 2.07835 -0.00040 0.00000 0.01539 0.01506 2.09342 A21 1.98759 -0.00008 0.00000 -0.00049 -0.00140 1.98619 A22 2.10680 0.00147 0.00000 -0.01754 -0.01734 2.08946 A23 2.01877 -0.00060 0.00000 0.01610 0.01571 2.03447 A24 2.01948 -0.00036 0.00000 0.01934 0.01909 2.03857 A25 1.80355 0.00058 0.00000 0.02254 0.02252 1.82607 A26 1.68820 -0.00479 0.00000 -0.06919 -0.06915 1.61905 A27 1.77789 0.00250 0.00000 0.01933 0.01937 1.79726 A28 2.06517 0.00226 0.00000 0.01506 0.01525 2.08042 A29 2.06724 -0.00174 0.00000 -0.00482 -0.00538 2.06185 A30 1.97397 0.00051 0.00000 0.00499 0.00505 1.97902 D1 1.13168 -0.00078 0.00000 0.03896 0.03875 1.17044 D2 -1.53722 -0.00145 0.00000 0.03812 0.03776 -1.49946 D3 3.10473 0.00075 0.00000 0.02584 0.02614 3.13088 D4 0.43583 0.00008 0.00000 0.02499 0.02515 0.46098 D5 -0.64468 0.00069 0.00000 0.03208 0.03208 -0.61260 D6 2.96961 0.00002 0.00000 0.03123 0.03108 3.00069 D7 -0.19270 0.00144 0.00000 -0.01476 -0.01476 -0.20746 D8 -2.30914 0.00053 0.00000 -0.01303 -0.01290 -2.32203 D9 1.96045 0.00080 0.00000 -0.00274 -0.00243 1.95803 D10 -2.41284 0.00180 0.00000 0.00916 0.00913 -2.40371 D11 1.75390 0.00090 0.00000 0.01089 0.01100 1.76490 D12 -0.25969 0.00116 0.00000 0.02118 0.02147 -0.23822 D13 1.87861 0.00122 0.00000 -0.00580 -0.00604 1.87257 D14 -0.23783 0.00031 0.00000 -0.00407 -0.00417 -0.24200 D15 -2.25142 0.00058 0.00000 0.00622 0.00630 -2.24513 D16 -0.94628 0.00001 0.00000 -0.02055 -0.02054 -0.96682 D17 -2.97132 -0.00131 0.00000 -0.00094 -0.00136 -2.97267 D18 0.82744 -0.00161 0.00000 -0.03850 -0.03891 0.78852 D19 1.72152 0.00082 0.00000 -0.01791 -0.01776 1.70376 D20 -0.30352 -0.00050 0.00000 0.00170 0.00142 -0.30209 D21 -2.78795 -0.00079 0.00000 -0.03586 -0.03613 -2.82408 D22 -0.20420 0.00078 0.00000 -0.02342 -0.02346 -0.22766 D23 1.90075 0.00100 0.00000 -0.02748 -0.02780 1.87295 D24 -2.35027 0.00005 0.00000 -0.04700 -0.04670 -2.39697 D25 2.01484 -0.00035 0.00000 -0.05312 -0.05324 1.96161 D26 -2.16340 -0.00013 0.00000 -0.05719 -0.05758 -2.22097 D27 -0.13122 -0.00108 0.00000 -0.07670 -0.07648 -0.20770 D28 -2.28015 -0.00006 0.00000 -0.04778 -0.04800 -2.32815 D29 -0.17520 0.00016 0.00000 -0.05185 -0.05234 -0.22754 D30 1.85697 -0.00080 0.00000 -0.07136 -0.07124 1.78573 D31 1.22426 -0.00320 0.00000 -0.01888 -0.01886 1.20541 D32 -1.35353 -0.00402 0.00000 -0.05881 -0.05878 -1.41231 D33 -0.64409 0.00027 0.00000 0.03408 0.03413 -0.60995 D34 3.06131 -0.00054 0.00000 -0.00585 -0.00579 3.05551 D35 3.12827 -0.00055 0.00000 -0.00319 -0.00313 3.12514 D36 0.55048 -0.00137 0.00000 -0.04313 -0.04305 0.50743 D37 -1.03840 0.00288 0.00000 0.04250 0.04268 -0.99572 D38 0.80012 -0.00162 0.00000 -0.02069 -0.02067 0.77945 D39 -2.98684 0.00023 0.00000 0.00573 0.00586 -2.98098 D40 1.53918 0.00362 0.00000 0.08146 0.08163 1.62081 D41 -2.90549 -0.00088 0.00000 0.01827 0.01829 -2.88720 D42 -0.40926 0.00098 0.00000 0.04469 0.04481 -0.36445 Item Value Threshold Converged? Maximum Force 0.004786 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.117501 0.001800 NO RMS Displacement 0.033590 0.001200 NO Predicted change in Energy=-1.146415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577320 2.698443 0.007768 2 6 0 1.422929 1.588356 -0.023953 3 6 0 0.930822 0.346277 -0.457541 4 6 0 -0.714233 -0.055823 0.741767 5 6 0 -0.609591 0.881129 1.775547 6 6 0 -0.815301 2.240916 1.504379 7 1 0 0.942046 3.664000 0.350570 8 1 0 2.263029 1.576585 0.675609 9 1 0 0.084049 0.638983 2.587688 10 1 0 -1.658251 2.536645 0.883849 11 1 0 -0.580068 2.961429 2.285637 12 1 0 -0.174029 2.770263 -0.776954 13 1 0 1.550084 -0.538990 -0.327529 14 1 0 0.318555 0.312749 -1.356160 15 1 0 -1.456963 0.125478 -0.032763 16 1 0 -0.540236 -1.110293 0.944946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395834 0.000000 3 C 2.423666 1.404609 0.000000 4 C 3.129352 2.803054 2.075146 0.000000 5 C 2.799362 2.805264 2.765072 1.399118 0.000000 6 C 2.094891 2.787706 3.238477 2.422148 1.401738 7 H 1.087584 2.163288 3.414741 4.090645 3.490345 8 H 2.132180 1.093295 2.138332 3.396060 3.153644 9 H 3.337765 3.084571 3.174291 2.127777 1.095146 10 H 2.406548 3.349183 3.646963 2.762652 2.153032 11 H 2.568539 3.351348 4.080053 3.391952 2.142127 12 H 1.088794 2.124662 2.682988 3.253475 3.205278 13 H 3.397008 2.152656 1.088158 2.550290 3.332247 14 H 2.760216 2.149788 1.087893 2.367233 3.315434 15 H 3.280258 3.230149 2.435304 1.088308 2.135189 16 H 4.078443 3.474980 2.500516 1.087871 2.158813 6 7 8 9 10 6 C 0.000000 7 H 2.538643 0.000000 8 H 3.256426 2.491575 0.000000 9 H 2.132739 3.858961 3.046817 0.000000 10 H 1.087694 2.883897 4.042464 3.088656 0.000000 11 H 1.088502 2.560258 3.548687 2.434346 1.818771 12 H 2.428151 1.820906 3.077996 3.991212 2.239590 13 H 4.083970 4.300542 2.447496 3.469203 4.606559 14 H 3.631273 3.812159 3.083237 3.964260 3.724395 15 H 2.692511 4.292240 4.055347 3.083045 2.587358 16 H 3.408699 5.034314 3.892319 2.479577 3.814951 11 12 13 14 15 11 H 0.000000 12 H 3.095299 0.000000 13 H 4.859950 3.758418 0.000000 14 H 4.591918 2.572449 1.816647 0.000000 15 H 3.766502 3.032265 3.093660 2.222366 0.000000 16 H 4.286952 4.261193 2.512969 2.838602 1.823029 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 -0.841918 1.320211 0.278808 2 6 0 -1.388511 0.235771 -0.409363 3 6 0 -1.209712 -1.067395 0.083299 4 6 0 0.841069 -1.318044 0.277470 5 6 0 1.377092 -0.233983 -0.426107 6 6 0 1.227776 1.064827 0.079527 7 1 0 -0.963944 2.333753 -0.096268 8 1 0 -1.535362 0.346993 -1.487027 9 1 0 1.433667 -0.336511 -1.514974 10 1 0 1.405095 1.246114 1.137247 11 1 0 1.516929 1.899602 -0.556380 12 1 0 -0.822793 1.257338 1.365617 13 1 0 -1.500736 -1.909935 -0.540815 14 1 0 -1.360234 -1.248683 1.145367 15 1 0 0.851168 -1.270997 1.364713 16 1 0 0.941439 -2.326000 -0.119286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4789824 3.8125565 2.4079147 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2127343529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540180603 A.U. after 12 cycles Convg = 0.8300D-08 -V/T = 2.0101 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 0.003785924 0.001121799 -0.003366334 2 6 -0.000765503 -0.001169362 -0.000852972 3 6 0.001233671 0.000589837 -0.001103162 4 6 0.000728017 -0.002771179 0.004337853 5 6 0.000500119 0.002847925 -0.003603978 6 6 -0.001203476 -0.001580215 0.006190752 7 1 0.001028773 -0.000558973 0.000673309 8 1 -0.000484148 0.000595294 -0.001691430 9 1 -0.004315257 -0.000290485 0.000009418 10 1 0.000499144 -0.000855306 -0.001006115 11 1 -0.000880853 0.000349880 -0.000046124 12 1 -0.000277136 0.000763484 0.000429284 13 1 0.001259689 0.000658221 -0.001039607 14 1 -0.000091118 0.000715367 0.000105721 15 1 -0.000564553 -0.000430624 0.000361170 16 1 -0.000453292 0.000014338 0.000602218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006190752 RMS 0.001802143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004858059 RMS 0.001154816 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 14 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 --- -0.08346 0.00359 0.00919 0.00946 0.01320 Eigenvalues --- 0.01667 0.02060 0.02169 0.02258 0.02546 Eigenvalues --- 0.03839 0.04248 0.04392 0.04617 0.04885 Eigenvalues --- 0.05190 0.05525 0.05794 0.05922 0.06302 Eigenvalues --- 0.06552 0.07876 0.08273 0.09540 0.12153 Eigenvalues --- 0.12958 0.16100 0.30144 0.30442 0.32145 Eigenvalues --- 0.34379 0.34499 0.34727 0.34908 0.35065 Eigenvalues --- 0.35153 0.35256 0.35330 0.38048 0.38871 Eigenvalues --- 0.42205 0.641321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61732 -0.58108 -0.16413 -0.15004 0.14171 R1 D36 D17 D39 A16 1 0.13721 -0.13412 0.12334 -0.11738 -0.11272 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05223 0.13721 -0.00041 -0.08346 2 R2 -0.58492 -0.58108 -0.00104 0.00359 3 R3 0.00408 -0.00271 0.00032 0.00919 4 R4 0.00300 -0.00230 0.00006 0.00946 5 R5 -0.05481 -0.15004 -0.00081 0.01320 6 R6 0.00001 -0.00186 -0.00007 0.01667 7 R7 0.58198 0.61732 -0.00037 0.02060 8 R8 -0.00412 0.00007 -0.00028 0.02169 9 R9 -0.00304 0.00088 -0.00037 0.02258 10 R10 -0.05127 -0.16413 0.00018 0.02546 11 R11 -0.00303 0.00235 0.00002 0.03839 12 R12 -0.00412 -0.00025 0.00007 0.04248 13 R13 0.05397 0.14171 -0.00005 0.04392 14 R14 0.00001 0.00311 0.00060 0.04617 15 R15 0.00299 -0.00141 -0.00041 0.04885 16 R16 0.00409 -0.00346 0.00015 0.05190 17 A1 0.10967 0.10360 0.00046 0.05525 18 A2 -0.05161 -0.04221 0.00043 0.05794 19 A3 -0.01508 -0.02632 -0.00020 0.05922 20 A4 0.04401 -0.01206 0.00034 0.06302 21 A5 0.00012 0.02280 -0.00025 0.06552 22 A6 -0.02404 0.00219 0.00013 0.07876 23 A7 0.01213 0.02096 -0.00035 0.08273 24 A8 -0.01170 -0.01010 -0.00014 0.09540 25 A9 -0.00065 -0.02316 0.00000 0.12153 26 A10 -0.10739 -0.09304 -0.00141 0.12958 27 A11 0.04771 0.03521 -0.00075 0.16100 28 A12 0.02154 0.05186 0.00049 0.30144 29 A13 -0.04266 -0.01120 0.00130 0.30442 30 A14 -0.00322 -0.04280 0.00058 0.32145 31 A15 0.02370 0.00083 0.00005 0.34379 32 A16 -0.10768 -0.11272 0.00007 0.34499 33 A17 -0.00111 -0.02073 -0.00001 0.34727 34 A18 -0.04513 0.01139 -0.00005 0.34908 35 A19 0.01739 0.03833 -0.00004 0.35065 36 A20 0.04780 0.03161 0.00006 0.35153 37 A21 0.02426 0.00095 -0.00011 0.35256 38 A22 -0.01271 0.01274 -0.00009 0.35330 39 A23 0.01168 -0.02254 0.00006 0.38048 40 A24 0.00019 0.01972 0.00027 0.38871 41 A25 0.10842 0.09592 0.00212 0.42205 42 A26 0.00213 0.02635 0.01021 0.64132 43 A27 0.04347 0.00753 0.000001000.00000 44 A28 -0.02320 -0.05415 0.000001000.00000 45 A29 -0.04547 -0.02528 0.000001000.00000 46 A30 -0.02445 0.00068 0.000001000.00000 47 D1 0.05044 0.03738 0.000001000.00000 48 D2 0.05127 0.07179 0.000001000.00000 49 D3 0.16146 0.07739 0.000001000.00000 50 D4 0.16229 0.11179 0.000001000.00000 51 D5 -0.00731 -0.03952 0.000001000.00000 52 D6 -0.00648 -0.00511 0.000001000.00000 53 D7 -0.00957 -0.01360 0.000001000.00000 54 D8 -0.00902 0.01420 0.000001000.00000 55 D9 0.00886 0.00502 0.000001000.00000 56 D10 -0.01842 -0.00494 0.000001000.00000 57 D11 -0.01787 0.02286 0.000001000.00000 58 D12 0.00001 0.01368 0.000001000.00000 59 D13 -0.00106 -0.01083 0.000001000.00000 60 D14 -0.00051 0.01697 0.000001000.00000 61 D15 0.01737 0.00778 0.000001000.00000 62 D16 0.05924 0.06024 0.000001000.00000 63 D17 0.16598 0.12334 0.000001000.00000 64 D18 -0.00160 -0.02774 0.000001000.00000 65 D19 0.05550 0.02930 0.000001000.00000 66 D20 0.16224 0.09239 0.000001000.00000 67 D21 -0.00534 -0.05869 0.000001000.00000 68 D22 0.00947 0.01523 0.000001000.00000 69 D23 -0.00013 0.01987 0.000001000.00000 70 D24 0.01609 0.01811 0.000001000.00000 71 D25 -0.00945 0.00495 0.000001000.00000 72 D26 -0.01904 0.00959 0.000001000.00000 73 D27 -0.00282 0.00783 0.000001000.00000 74 D28 0.00862 -0.00696 0.000001000.00000 75 D29 -0.00097 -0.00232 0.000001000.00000 76 D30 0.01525 -0.00408 0.000001000.00000 77 D31 -0.05498 -0.05865 0.000001000.00000 78 D32 -0.05359 -0.08404 0.000001000.00000 79 D33 0.00460 0.01935 0.000001000.00000 80 D34 0.00599 -0.00604 0.000001000.00000 81 D35 -0.16435 -0.10873 0.000001000.00000 82 D36 -0.16296 -0.13412 0.000001000.00000 83 D37 -0.05740 -0.05408 0.000001000.00000 84 D38 0.00404 0.01697 0.000001000.00000 85 D39 -0.16376 -0.11738 0.000001000.00000 86 D40 -0.05547 -0.04092 0.000001000.00000 87 D41 0.00597 0.03014 0.000001000.00000 88 D42 -0.16183 -0.10421 0.000001000.00000 RFO step: Lambda0=1.985740227D-06 Lambda=-5.62184648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03231388 RMS(Int)= 0.00058504 Iteration 2 RMS(Cart)= 0.00062455 RMS(Int)= 0.00018298 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63774 -0.00077 0.00000 -0.00349 -0.00348 2.63426 R2 3.95877 0.00486 0.00000 0.03778 0.03770 3.99647 R3 2.05524 0.00007 0.00000 -0.00021 -0.00021 2.05503 R4 2.05752 -0.00007 0.00000 -0.00116 -0.00116 2.05636 R5 2.65433 -0.00063 0.00000 -0.00009 -0.00013 2.65420 R6 2.06603 -0.00146 0.00000 -0.00163 -0.00163 2.06440 R7 3.92146 0.00427 0.00000 0.05014 0.05020 3.97166 R8 2.05632 0.00005 0.00000 0.00064 0.00064 2.05696 R9 2.05582 -0.00006 0.00000 -0.00104 -0.00104 2.05478 R10 2.64395 -0.00062 0.00000 -0.00571 -0.00561 2.63834 R11 2.05660 0.00006 0.00000 0.00033 0.00033 2.05693 R12 2.05578 0.00003 0.00000 -0.00061 -0.00061 2.05517 R13 2.64890 -0.00139 0.00000 -0.00117 -0.00120 2.64770 R14 2.06953 -0.00266 0.00000 -0.00517 -0.00517 2.06436 R15 2.05544 -0.00005 0.00000 -0.00060 -0.00060 2.05484 R16 2.05697 0.00000 0.00000 -0.00053 -0.00053 2.05644 A1 1.81859 0.00044 0.00000 -0.01147 -0.01163 1.80697 A2 2.10605 -0.00046 0.00000 0.01006 0.00939 2.11543 A3 2.04220 0.00021 0.00000 0.01517 0.01486 2.05706 A4 1.76364 0.00081 0.00000 -0.03239 -0.03213 1.73151 A5 1.64141 -0.00128 0.00000 -0.00983 -0.00977 1.63164 A6 1.98234 0.00023 0.00000 0.00583 0.00519 1.98753 A7 2.09212 0.00168 0.00000 0.00705 0.00677 2.09890 A8 2.04826 -0.00088 0.00000 -0.00792 -0.00780 2.04047 A9 2.04566 -0.00072 0.00000 0.00591 0.00594 2.05160 A10 1.84490 -0.00006 0.00000 -0.00944 -0.00976 1.83514 A11 2.07504 -0.00116 0.00000 -0.02035 -0.02016 2.05488 A12 2.07078 0.00024 0.00000 0.00861 0.00855 2.07934 A13 1.79718 0.00169 0.00000 0.02574 0.02577 1.82295 A14 1.59606 -0.00042 0.00000 -0.00585 -0.00563 1.59043 A15 1.97567 0.00028 0.00000 0.00740 0.00734 1.98301 A16 1.81108 0.00059 0.00000 -0.00077 -0.00098 1.81009 A17 1.66838 -0.00113 0.00000 -0.01291 -0.01294 1.65544 A18 1.74058 0.00153 0.00000 0.00019 0.00026 1.74084 A19 2.05480 -0.00065 0.00000 -0.00807 -0.00806 2.04674 A20 2.09342 0.00004 0.00000 0.01398 0.01395 2.10737 A21 1.98619 0.00000 0.00000 0.00104 0.00101 1.98720 A22 2.08946 0.00240 0.00000 0.00516 0.00476 2.09422 A23 2.03447 -0.00086 0.00000 0.00195 0.00154 2.03602 A24 2.03857 -0.00110 0.00000 0.01483 0.01454 2.05311 A25 1.82607 -0.00016 0.00000 0.00535 0.00483 1.83090 A26 1.61905 -0.00145 0.00000 -0.02292 -0.02282 1.59623 A27 1.79726 0.00137 0.00000 0.03491 0.03502 1.83228 A28 2.08042 0.00010 0.00000 -0.01174 -0.01179 2.06862 A29 2.06185 -0.00015 0.00000 -0.00164 -0.00195 2.05990 A30 1.97902 0.00019 0.00000 0.00254 0.00271 1.98173 D1 1.17044 -0.00154 0.00000 0.02807 0.02779 1.19822 D2 -1.49946 -0.00151 0.00000 0.01513 0.01498 -1.48448 D3 3.13088 -0.00041 0.00000 -0.01650 -0.01684 3.11404 D4 0.46098 -0.00038 0.00000 -0.02943 -0.02964 0.43134 D5 -0.61260 -0.00036 0.00000 0.04069 0.04075 -0.57185 D6 3.00069 -0.00033 0.00000 0.02776 0.02795 3.02863 D7 -0.20746 0.00035 0.00000 -0.04980 -0.04978 -0.25724 D8 -2.32203 0.00076 0.00000 -0.03089 -0.03083 -2.35287 D9 1.95803 0.00075 0.00000 -0.03278 -0.03246 1.92557 D10 -2.40371 0.00030 0.00000 -0.04147 -0.04167 -2.44538 D11 1.76490 0.00072 0.00000 -0.02257 -0.02272 1.74218 D12 -0.23822 0.00070 0.00000 -0.02445 -0.02434 -0.26257 D13 1.87257 0.00024 0.00000 -0.03958 -0.03978 1.83280 D14 -0.24200 0.00066 0.00000 -0.02068 -0.02083 -0.26283 D15 -2.24513 0.00065 0.00000 -0.02256 -0.02245 -2.26758 D16 -0.96682 0.00077 0.00000 0.01298 0.01290 -0.95392 D17 -2.97267 -0.00068 0.00000 -0.00133 -0.00135 -2.97403 D18 0.78852 0.00032 0.00000 0.00353 0.00341 0.79194 D19 1.70376 0.00070 0.00000 0.02225 0.02218 1.72594 D20 -0.30209 -0.00075 0.00000 0.00794 0.00793 -0.29417 D21 -2.82408 0.00024 0.00000 0.01281 0.01269 -2.81139 D22 -0.22766 0.00126 0.00000 -0.03954 -0.03957 -0.26723 D23 1.87295 0.00034 0.00000 -0.05271 -0.05269 1.82026 D24 -2.39697 0.00036 0.00000 -0.05464 -0.05461 -2.45158 D25 1.96161 0.00076 0.00000 -0.05430 -0.05442 1.90719 D26 -2.22097 -0.00016 0.00000 -0.06747 -0.06753 -2.28851 D27 -0.20770 -0.00014 0.00000 -0.06941 -0.06946 -0.27717 D28 -2.32815 0.00116 0.00000 -0.04481 -0.04487 -2.37302 D29 -0.22754 0.00024 0.00000 -0.05798 -0.05798 -0.28552 D30 1.78573 0.00027 0.00000 -0.05991 -0.05991 1.72582 D31 1.20541 -0.00212 0.00000 0.00498 0.00486 1.21027 D32 -1.41231 -0.00263 0.00000 -0.04323 -0.04319 -1.45550 D33 -0.60995 -0.00088 0.00000 0.02395 0.02386 -0.58609 D34 3.05551 -0.00139 0.00000 -0.02426 -0.02419 3.03133 D35 3.12514 0.00022 0.00000 0.01125 0.01112 3.13627 D36 0.50743 -0.00029 0.00000 -0.03696 -0.03692 0.47050 D37 -0.99572 0.00141 0.00000 0.03450 0.03446 -0.96126 D38 0.77945 -0.00040 0.00000 0.00567 0.00557 0.78503 D39 -2.98098 -0.00011 0.00000 -0.01195 -0.01190 -2.99288 D40 1.62081 0.00200 0.00000 0.07907 0.07915 1.69996 D41 -2.88720 0.00019 0.00000 0.05024 0.05027 -2.83693 D42 -0.36445 0.00048 0.00000 0.03262 0.03279 -0.33166 Item Value Threshold Converged? Maximum Force 0.004858 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.092024 0.001800 NO RMS Displacement 0.032322 0.001200 NO Predicted change in Energy=-3.019347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572133 2.694771 -0.024834 2 6 0 1.424695 1.591976 -0.038896 3 6 0 0.952524 0.337683 -0.459061 4 6 0 -0.729330 -0.046241 0.741421 5 6 0 -0.612345 0.878872 1.780513 6 6 0 -0.793569 2.244680 1.525919 7 1 0 0.914386 3.667153 0.321483 8 1 0 2.264872 1.607629 0.659148 9 1 0 0.037082 0.600557 2.613666 10 1 0 -1.636121 2.550820 0.910478 11 1 0 -0.557861 2.948753 2.321499 12 1 0 -0.205152 2.746356 -0.784636 13 1 0 1.598781 -0.524518 -0.304845 14 1 0 0.349460 0.274193 -1.361612 15 1 0 -1.453126 0.172187 -0.041648 16 1 0 -0.586268 -1.108722 0.924265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393993 0.000000 3 C 2.426750 1.404541 0.000000 4 C 3.129553 2.816465 2.101712 0.000000 5 C 2.821304 2.822817 2.785210 1.396149 0.000000 6 C 2.114842 2.792017 3.259697 2.422371 1.401104 7 H 1.087473 2.167174 3.419952 4.082578 3.497740 8 H 2.124871 1.092433 2.141357 3.421594 3.172842 9 H 3.410820 3.153485 3.216954 2.123921 1.092410 10 H 2.402481 3.345038 3.670790 2.756008 2.144875 11 H 2.616614 3.367912 4.102494 3.390581 2.140103 12 H 1.088178 2.131929 2.692196 3.225246 3.198951 13 H 3.390610 2.140230 1.088495 2.596830 3.347731 14 H 2.774123 2.154591 1.087343 2.385208 3.341206 15 H 3.235025 3.208997 2.447198 1.088480 2.127577 16 H 4.087694 3.502203 2.524592 1.087550 2.164341 6 7 8 9 10 6 C 0.000000 7 H 2.528083 0.000000 8 H 3.242096 2.485854 0.000000 9 H 2.139232 3.927821 3.130077 0.000000 10 H 1.087375 2.845733 4.021259 3.082854 0.000000 11 H 1.088221 2.585280 3.539752 2.439947 1.819883 12 H 2.436509 1.823384 3.079323 4.026361 2.226952 13 H 4.091881 4.293109 2.432901 3.496056 4.625938 14 H 3.677930 3.829377 3.087123 4.000867 3.779941 15 H 2.680953 4.236952 4.046618 3.074885 2.568643 16 H 3.413249 5.042251 3.946879 2.482797 3.807182 11 12 13 14 15 11 H 0.000000 12 H 3.132641 0.000000 13 H 4.859259 3.766031 0.000000 14 H 4.641315 2.598478 1.820851 0.000000 15 H 3.754368 2.955641 3.141466 2.236522 0.000000 16 H 4.291407 4.234055 2.574189 2.830773 1.823502 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 -0.840547 1.323548 0.297280 2 6 0 -1.390242 0.255735 -0.410410 3 6 0 -1.237530 -1.058750 0.060274 4 6 0 0.834404 -1.320056 0.296916 5 6 0 1.386004 -0.254862 -0.417459 6 6 0 1.243509 1.055502 0.057658 7 1 0 -0.927580 2.344778 -0.066194 8 1 0 -1.530466 0.394562 -1.484874 9 1 0 1.498728 -0.393637 -1.495138 10 1 0 1.417600 1.246672 1.113844 11 1 0 1.559480 1.871241 -0.589611 12 1 0 -0.793202 1.244450 1.381546 13 1 0 -1.540235 -1.870963 -0.598134 14 1 0 -1.405768 -1.266604 1.114223 15 1 0 0.814458 -1.235720 1.381941 16 1 0 0.933397 -2.341483 -0.063154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4826380 3.7562609 2.3886080 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6769089610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540326401 A.U. after 12 cycles Convg = 0.9890D-08 -V/T = 2.0101 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 0.002118961 0.001845951 0.000344048 2 6 -0.002525846 -0.000164983 -0.001466568 3 6 0.003281240 0.001693329 0.000069351 4 6 0.000192521 -0.002517398 0.001590365 5 6 0.000518284 0.001561937 -0.002360448 6 6 -0.003539801 -0.003177187 0.005325567 7 1 0.001898088 -0.000572936 -0.000594148 8 1 -0.000080532 -0.000210717 -0.001513692 9 1 -0.001979847 0.000493169 0.000602025 10 1 0.000715404 0.000082910 -0.001138094 11 1 0.000094988 0.001024853 -0.000644360 12 1 0.000454388 0.000499121 -0.000365840 13 1 -0.000522902 -0.000578824 -0.001074981 14 1 -0.000439768 0.000691989 0.000289296 15 1 -0.000029967 -0.000840909 -0.000300988 16 1 -0.000155210 0.000169696 0.001238468 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325567 RMS 0.001570014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004024481 RMS 0.000928961 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 14 15 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 --- -0.08388 0.00075 0.00799 0.01006 0.01364 Eigenvalues --- 0.01684 0.01971 0.02191 0.02429 0.02746 Eigenvalues --- 0.03960 0.04138 0.04450 0.04561 0.04838 Eigenvalues --- 0.05165 0.05531 0.05772 0.06047 0.06241 Eigenvalues --- 0.06586 0.07732 0.08388 0.09667 0.12221 Eigenvalues --- 0.12847 0.15907 0.29407 0.30216 0.32150 Eigenvalues --- 0.34379 0.34500 0.34727 0.34909 0.35066 Eigenvalues --- 0.35152 0.35254 0.35331 0.38069 0.38778 Eigenvalues --- 0.40906 0.528181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59757 -0.59381 0.16315 0.14815 -0.14194 R1 D36 D17 D4 D39 1 -0.13937 0.12908 -0.12816 -0.12575 0.12013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05175 -0.13937 0.00106 -0.08388 2 R2 -0.58483 0.59757 0.00069 0.00075 3 R3 0.00409 0.00244 0.00211 0.00799 4 R4 0.00300 0.00182 0.00019 0.01006 5 R5 -0.05480 0.14815 -0.00098 0.01364 6 R6 0.00000 0.00103 -0.00002 0.01684 7 R7 0.58232 -0.59381 -0.00013 0.01971 8 R8 -0.00412 -0.00023 0.00049 0.02191 9 R9 -0.00304 -0.00083 0.00038 0.02429 10 R10 -0.05154 0.16315 0.00157 0.02746 11 R11 -0.00303 -0.00260 -0.00115 0.03960 12 R12 -0.00413 0.00014 0.00094 0.04138 13 R13 0.05447 -0.14194 0.00052 0.04450 14 R14 0.00000 -0.00357 -0.00060 0.04561 15 R15 0.00300 0.00122 -0.00037 0.04838 16 R16 0.00409 0.00326 0.00041 0.05165 17 A1 0.10971 -0.10651 -0.00047 0.05531 18 A2 -0.04729 0.04267 0.00065 0.05772 19 A3 -0.01237 0.02806 -0.00029 0.06047 20 A4 0.04376 0.00818 -0.00025 0.06241 21 A5 -0.00147 -0.03167 -0.00024 0.06586 22 A6 -0.02159 -0.00261 -0.00087 0.07732 23 A7 0.01405 -0.01865 0.00029 0.08388 24 A8 -0.01278 0.01236 -0.00003 0.09667 25 A9 -0.00139 0.02444 -0.00010 0.12221 26 A10 -0.10672 0.08708 0.00050 0.12847 27 A11 0.04780 -0.03564 -0.00085 0.15907 28 A12 0.02205 -0.05558 0.00296 0.29407 29 A13 -0.04399 0.01900 0.00064 0.30216 30 A14 -0.00353 0.04422 -0.00014 0.32150 31 A15 0.02431 0.00034 0.00004 0.34379 32 A16 -0.10824 0.11377 0.00002 0.34500 33 A17 -0.00070 0.01446 0.00011 0.34727 34 A18 -0.04460 -0.01441 -0.00003 0.34909 35 A19 0.01522 -0.03371 0.00013 0.35066 36 A20 0.04876 -0.03087 -0.00005 0.35152 37 A21 0.02348 -0.00032 -0.00006 0.35254 38 A22 -0.01442 -0.00819 -0.00001 0.35331 39 A23 0.01259 0.02257 0.00022 0.38069 40 A24 0.00119 -0.02241 -0.00126 0.38778 41 A25 0.10800 -0.09484 0.00310 0.40906 42 A26 0.00327 -0.03481 -0.00630 0.52818 43 A27 0.04345 -0.00606 0.000001000.00000 44 A28 -0.02251 0.05299 0.000001000.00000 45 A29 -0.04880 0.03052 0.000001000.00000 46 A30 -0.02506 0.00106 0.000001000.00000 47 D1 0.05000 -0.02941 0.000001000.00000 48 D2 0.05088 -0.07850 0.000001000.00000 49 D3 0.16292 -0.07666 0.000001000.00000 50 D4 0.16380 -0.12575 0.000001000.00000 51 D5 -0.00839 0.06083 0.000001000.00000 52 D6 -0.00751 0.01174 0.000001000.00000 53 D7 -0.01246 0.00706 0.000001000.00000 54 D8 -0.00968 -0.02001 0.000001000.00000 55 D9 0.00894 -0.00951 0.000001000.00000 56 D10 -0.01928 -0.00356 0.000001000.00000 57 D11 -0.01650 -0.03063 0.000001000.00000 58 D12 0.00212 -0.02013 0.000001000.00000 59 D13 -0.00311 0.00450 0.000001000.00000 60 D14 -0.00033 -0.02256 0.000001000.00000 61 D15 0.01828 -0.01207 0.000001000.00000 62 D16 0.06017 -0.06180 0.000001000.00000 63 D17 0.16528 -0.12816 0.000001000.00000 64 D18 -0.00136 0.02416 0.000001000.00000 65 D19 0.05642 -0.01558 0.000001000.00000 66 D20 0.16152 -0.08194 0.000001000.00000 67 D21 -0.00512 0.07037 0.000001000.00000 68 D22 0.01116 -0.02230 0.000001000.00000 69 D23 0.00144 -0.02628 0.000001000.00000 70 D24 0.01766 -0.02581 0.000001000.00000 71 D25 -0.00946 -0.01018 0.000001000.00000 72 D26 -0.01918 -0.01415 0.000001000.00000 73 D27 -0.00296 -0.01368 0.000001000.00000 74 D28 0.00867 0.00579 0.000001000.00000 75 D29 -0.00106 0.00181 0.000001000.00000 76 D30 0.01516 0.00228 0.000001000.00000 77 D31 -0.05309 0.05589 0.000001000.00000 78 D32 -0.05223 0.07959 0.000001000.00000 79 D33 0.00543 -0.01534 0.000001000.00000 80 D34 0.00630 0.00836 0.000001000.00000 81 D35 -0.16425 0.10538 0.000001000.00000 82 D36 -0.16338 0.12908 0.000001000.00000 83 D37 -0.05686 0.06071 0.000001000.00000 84 D38 0.00350 -0.01831 0.000001000.00000 85 D39 -0.16285 0.12013 0.000001000.00000 86 D40 -0.05477 0.04876 0.000001000.00000 87 D41 0.00560 -0.03026 0.000001000.00000 88 D42 -0.16075 0.10818 0.000001000.00000 RFO step: Lambda0=1.334622442D-05 Lambda=-1.14627001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03491423 RMS(Int)= 0.00173164 Iteration 2 RMS(Cart)= 0.00152537 RMS(Int)= 0.00105732 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00105732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63426 -0.00104 0.00000 -0.00383 -0.00355 2.63072 R2 3.99647 0.00402 0.00000 0.10526 0.10520 4.10167 R3 2.05503 -0.00010 0.00000 -0.00236 -0.00236 2.05267 R4 2.05636 -0.00005 0.00000 -0.00028 -0.00028 2.05608 R5 2.65420 -0.00088 0.00000 -0.02087 -0.02107 2.63313 R6 2.06440 -0.00103 0.00000 0.00183 0.00183 2.06623 R7 3.97166 0.00243 0.00000 0.14524 0.14516 4.11682 R8 2.05696 -0.00001 0.00000 -0.00273 -0.00273 2.05423 R9 2.05478 -0.00004 0.00000 -0.00197 -0.00197 2.05281 R10 2.63834 0.00040 0.00000 -0.00954 -0.00923 2.62911 R11 2.05693 0.00007 0.00000 -0.00132 -0.00132 2.05561 R12 2.05517 0.00002 0.00000 -0.00154 -0.00154 2.05363 R13 2.64770 -0.00049 0.00000 -0.00735 -0.00752 2.64018 R14 2.06436 -0.00084 0.00000 0.00030 0.00030 2.06466 R15 2.05484 0.00011 0.00000 -0.00235 -0.00235 2.05249 R16 2.05644 0.00021 0.00000 -0.00062 -0.00062 2.05582 A1 1.80697 0.00001 0.00000 -0.00849 -0.00862 1.79835 A2 2.11543 -0.00060 0.00000 0.00753 0.00716 2.12259 A3 2.05706 -0.00042 0.00000 -0.02882 -0.02873 2.02833 A4 1.73151 0.00182 0.00000 0.03318 0.03332 1.76483 A5 1.63164 -0.00044 0.00000 -0.01102 -0.01163 1.62002 A6 1.98753 0.00030 0.00000 0.01397 0.01402 2.00155 A7 2.09890 0.00211 0.00000 0.01736 0.01645 2.11535 A8 2.04047 -0.00042 0.00000 0.02215 0.02112 2.06158 A9 2.05160 -0.00156 0.00000 -0.00423 -0.00586 2.04574 A10 1.83514 0.00023 0.00000 -0.02150 -0.02140 1.81374 A11 2.05488 -0.00002 0.00000 0.03851 0.03730 2.09218 A12 2.07934 0.00018 0.00000 0.01879 0.01666 2.09600 A13 1.82295 0.00026 0.00000 -0.03342 -0.03292 1.79003 A14 1.59043 -0.00065 0.00000 -0.05109 -0.05060 1.53983 A15 1.98301 -0.00009 0.00000 0.00370 0.00108 1.98409 A16 1.81009 0.00009 0.00000 -0.02194 -0.02139 1.78870 A17 1.65544 -0.00099 0.00000 -0.04025 -0.04032 1.61512 A18 1.74084 0.00138 0.00000 -0.00832 -0.00819 1.73265 A19 2.04674 -0.00010 0.00000 0.02555 0.02453 2.07127 A20 2.10737 -0.00022 0.00000 0.00208 0.00120 2.10857 A21 1.98720 0.00003 0.00000 0.01139 0.01053 1.99773 A22 2.09422 0.00191 0.00000 0.03427 0.03345 2.12767 A23 2.03602 -0.00010 0.00000 0.01062 0.01049 2.04651 A24 2.05311 -0.00161 0.00000 -0.01983 -0.02066 2.03245 A25 1.83090 -0.00021 0.00000 -0.02403 -0.02345 1.80745 A26 1.59623 -0.00134 0.00000 -0.07045 -0.06871 1.52753 A27 1.83228 0.00010 0.00000 -0.05609 -0.05584 1.77644 A28 2.06862 0.00087 0.00000 0.05833 0.05459 2.12321 A29 2.05990 0.00006 0.00000 0.02192 0.01864 2.07854 A30 1.98173 -0.00006 0.00000 0.01123 0.00552 1.98724 D1 1.19822 -0.00152 0.00000 0.03987 0.03997 1.23819 D2 -1.48448 -0.00141 0.00000 -0.04146 -0.04202 -1.52650 D3 3.11404 0.00051 0.00000 0.07909 0.07930 -3.08985 D4 0.43134 0.00062 0.00000 -0.00223 -0.00270 0.42864 D5 -0.57185 -0.00086 0.00000 0.06806 0.06810 -0.50375 D6 3.02863 -0.00075 0.00000 -0.01326 -0.01390 3.01474 D7 -0.25724 0.00103 0.00000 -0.03757 -0.03799 -0.29523 D8 -2.35287 0.00058 0.00000 -0.07176 -0.07158 -2.42445 D9 1.92557 0.00104 0.00000 -0.05337 -0.05415 1.87143 D10 -2.44538 0.00093 0.00000 -0.05627 -0.05652 -2.50190 D11 1.74218 0.00048 0.00000 -0.09047 -0.09011 1.65207 D12 -0.26257 0.00094 0.00000 -0.07207 -0.07268 -0.33524 D13 1.83280 0.00045 0.00000 -0.07301 -0.07317 1.75963 D14 -0.26283 0.00000 0.00000 -0.10720 -0.10676 -0.36959 D15 -2.26758 0.00046 0.00000 -0.08881 -0.08932 -2.35690 D16 -0.95392 0.00043 0.00000 -0.00800 -0.00809 -0.96201 D17 -2.97403 -0.00006 0.00000 0.02807 0.02887 -2.94515 D18 0.79194 -0.00014 0.00000 -0.07571 -0.07620 0.71574 D19 1.72594 0.00062 0.00000 0.08060 0.08002 1.80596 D20 -0.29417 0.00013 0.00000 0.11667 0.11698 -0.17718 D21 -2.81139 0.00004 0.00000 0.01289 0.01191 -2.79947 D22 -0.26723 0.00089 0.00000 -0.01541 -0.01558 -0.28281 D23 1.82026 0.00048 0.00000 -0.00685 -0.00664 1.81362 D24 -2.45158 0.00053 0.00000 -0.00583 -0.00577 -2.45735 D25 1.90719 0.00112 0.00000 0.00122 0.00070 1.90789 D26 -2.28851 0.00071 0.00000 0.00978 0.00964 -2.27887 D27 -0.27717 0.00076 0.00000 0.01080 0.01051 -0.26665 D28 -2.37302 0.00087 0.00000 -0.01458 -0.01476 -2.38778 D29 -0.28552 0.00046 0.00000 -0.00601 -0.00582 -0.29135 D30 1.72582 0.00050 0.00000 -0.00499 -0.00495 1.72087 D31 1.21027 -0.00162 0.00000 0.02362 0.02329 1.23356 D32 -1.45550 -0.00160 0.00000 -0.02650 -0.02743 -1.48292 D33 -0.58609 -0.00046 0.00000 0.07469 0.07517 -0.51093 D34 3.03133 -0.00044 0.00000 0.02457 0.02445 3.05577 D35 3.13627 0.00008 0.00000 -0.00176 -0.00171 3.13456 D36 0.47050 0.00009 0.00000 -0.05188 -0.05243 0.41807 D37 -0.96126 0.00069 0.00000 -0.00056 -0.00035 -0.96161 D38 0.78503 -0.00071 0.00000 -0.07781 -0.07930 0.70572 D39 -2.99288 0.00068 0.00000 0.07551 0.07655 -2.91633 D40 1.69996 0.00109 0.00000 0.05831 0.05812 1.75808 D41 -2.83693 -0.00032 0.00000 -0.01895 -0.02083 -2.85777 D42 -0.33166 0.00108 0.00000 0.13437 0.13502 -0.19664 Item Value Threshold Converged? Maximum Force 0.004024 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.116030 0.001800 NO RMS Displacement 0.035173 0.001200 NO Predicted change in Energy=-6.727959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565006 2.699957 -0.031189 2 6 0 1.423864 1.604353 -0.031731 3 6 0 0.997148 0.352886 -0.471370 4 6 0 -0.762690 -0.057966 0.745248 5 6 0 -0.636140 0.865006 1.778557 6 6 0 -0.821644 2.234329 1.572404 7 1 0 0.903474 3.688663 0.265095 8 1 0 2.294970 1.632084 0.628523 9 1 0 -0.012457 0.581065 2.629501 10 1 0 -1.614257 2.612221 0.933155 11 1 0 -0.509425 2.932755 2.345858 12 1 0 -0.220395 2.695336 -0.784137 13 1 0 1.616274 -0.523037 -0.294942 14 1 0 0.366036 0.270922 -1.351729 15 1 0 -1.441503 0.166223 -0.074640 16 1 0 -0.608101 -1.118650 0.924258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392116 0.000000 3 C 2.426778 1.393391 0.000000 4 C 3.157811 2.854473 2.178529 0.000000 5 C 2.843409 2.840316 2.827026 1.391266 0.000000 6 C 2.170511 2.830623 3.320369 2.437679 1.397124 7 H 1.086225 2.168700 3.417392 4.128424 3.554437 8 H 2.137370 1.093402 2.128486 3.495594 3.240739 9 H 3.449991 3.192536 3.269062 2.126410 1.092569 10 H 2.384710 3.343199 3.727831 2.808981 2.173517 11 H 2.618959 3.339938 4.106369 3.401545 2.147899 12 H 1.088029 2.111859 2.658441 3.195900 3.176532 13 H 3.400356 2.152229 1.087053 2.637755 3.361463 14 H 2.771936 2.153935 1.086302 2.404059 3.340057 15 H 3.232301 3.206304 2.477753 1.087779 2.138048 16 H 4.107410 3.529524 2.586507 1.086734 2.159978 6 7 8 9 10 6 C 0.000000 7 H 2.607716 0.000000 8 H 3.311630 2.509554 0.000000 9 H 2.122621 4.010799 3.229980 0.000000 10 H 1.086129 2.818511 4.041722 3.093371 0.000000 11 H 1.087893 2.626263 3.536328 2.420305 1.821847 12 H 2.475342 1.830484 3.074602 4.020735 2.213335 13 H 4.127165 4.308148 2.440894 3.524794 4.666304 14 H 3.717002 3.818889 3.081387 4.011188 3.824125 15 H 2.715518 4.245223 4.074851 3.086526 2.651113 16 H 3.421718 5.082284 4.010213 2.480257 3.864172 11 12 13 14 15 11 H 0.000000 12 H 3.152266 0.000000 13 H 4.840962 3.737725 0.000000 14 H 4.639389 2.558094 1.819413 0.000000 15 H 3.792265 2.896705 3.142230 2.215652 0.000000 16 H 4.294713 4.197072 2.605579 2.839007 1.828457 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 -0.875403 1.307514 0.311812 2 6 0 -1.399142 0.238379 -0.409740 3 6 0 -1.262293 -1.072896 0.041225 4 6 0 0.886233 -1.313250 0.309654 5 6 0 1.401048 -0.237354 -0.406611 6 6 0 1.265924 1.079536 0.040042 7 1 0 -1.018914 2.335455 -0.008541 8 1 0 -1.594759 0.382647 -1.475784 9 1 0 1.545220 -0.374502 -1.480907 10 1 0 1.379104 1.340263 1.088320 11 1 0 1.491257 1.895568 -0.643206 12 1 0 -0.807262 1.172749 1.389310 13 1 0 -1.512353 -1.900821 -0.617329 14 1 0 -1.385570 -1.301791 1.095958 15 1 0 0.809131 -1.231033 1.391578 16 1 0 0.995944 -2.330115 -0.057689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4688064 3.6437145 2.3389869 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4357007603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540050192 A.U. after 12 cycles Convg = 0.8691D-08 -V/T = 2.0101 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 0.001620396 -0.001758933 -0.002672068 2 6 0.004699985 0.000924366 -0.000323958 3 6 -0.002707451 -0.003313512 -0.000580454 4 6 0.000369894 -0.001225112 0.002121660 5 6 -0.001268971 0.001522280 0.000110493 6 6 0.004100358 0.003588557 -0.002532015 7 1 0.000755746 -0.000325685 0.001405796 8 1 -0.001850102 0.000865189 -0.000104736 9 1 -0.001538306 -0.000955789 -0.000605738 10 1 -0.001713936 -0.002816137 0.000754382 11 1 -0.002763842 -0.000845815 0.001516548 12 1 -0.000471858 0.002568839 0.000323059 13 1 0.002145798 0.000860425 -0.001296139 14 1 -0.000374011 0.001343065 -0.000037798 15 1 -0.000928278 -0.000470652 0.001079832 16 1 -0.000075422 0.000038915 0.000841136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699985 RMS 0.001780508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002947286 RMS 0.000981223 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 15 17 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 --- -0.08379 0.00226 0.00409 0.01018 0.01461 Eigenvalues --- 0.01692 0.02007 0.02178 0.02411 0.03006 Eigenvalues --- 0.03945 0.04166 0.04483 0.04595 0.04858 Eigenvalues --- 0.05176 0.05613 0.05774 0.06082 0.06284 Eigenvalues --- 0.06642 0.07754 0.08448 0.09994 0.12281 Eigenvalues --- 0.12992 0.15857 0.29194 0.30287 0.32139 Eigenvalues --- 0.34380 0.34501 0.34728 0.34910 0.35066 Eigenvalues --- 0.35149 0.35254 0.35334 0.38101 0.38674 Eigenvalues --- 0.40564 0.513671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59819 -0.59131 -0.16369 -0.14796 0.14236 R1 D17 D36 D4 D39 1 0.13850 0.13538 -0.13288 0.12889 -0.12374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05161 0.13850 0.00072 -0.08379 2 R2 -0.58209 -0.59131 -0.00279 0.00226 3 R3 0.00414 -0.00239 -0.00147 0.00409 4 R4 0.00304 -0.00177 0.00059 0.01018 5 R5 -0.05481 -0.14796 -0.00004 0.01461 6 R6 -0.00001 -0.00170 -0.00015 0.01692 7 R7 0.58445 0.59819 -0.00125 0.02007 8 R8 -0.00408 0.00039 0.00044 0.02178 9 R9 -0.00299 0.00059 0.00042 0.02411 10 R10 -0.05176 -0.16369 -0.00375 0.03006 11 R11 -0.00299 0.00267 0.00139 0.03945 12 R12 -0.00408 -0.00022 -0.00074 0.04166 13 R13 0.05523 0.14236 -0.00164 0.04483 14 R14 0.00000 0.00278 0.00130 0.04595 15 R15 0.00305 -0.00133 0.00025 0.04858 16 R16 0.00413 -0.00324 -0.00104 0.05176 17 A1 0.10859 0.10743 0.00176 0.05613 18 A2 -0.05083 -0.04592 -0.00061 0.05774 19 A3 -0.01087 -0.02724 0.00104 0.06082 20 A4 0.04348 -0.00752 -0.00093 0.06284 21 A5 0.00201 0.03432 0.00081 0.06642 22 A6 -0.02246 0.00171 0.00085 0.07754 23 A7 0.01698 0.02223 0.00035 0.08448 24 A8 -0.01478 -0.01309 0.00019 0.09994 25 A9 -0.00188 -0.02447 0.00089 0.12281 26 A10 -0.10767 -0.08586 -0.00238 0.12992 27 A11 0.04127 0.02738 -0.00174 0.15857 28 A12 0.01590 0.05353 0.00120 0.29194 29 A13 -0.04151 -0.01656 0.00082 0.30287 30 A14 -0.00047 -0.04599 -0.00072 0.32139 31 A15 0.01921 -0.00617 -0.00021 0.34380 32 A16 -0.11007 -0.11660 -0.00016 0.34501 33 A17 0.00304 -0.01273 -0.00003 0.34728 34 A18 -0.04479 0.01701 0.00004 0.34910 35 A19 0.00911 0.02603 -0.00056 0.35066 36 A20 0.04590 0.03082 -0.00022 0.35149 37 A21 0.02010 -0.00101 -0.00017 0.35254 38 A22 -0.01659 0.00868 -0.00024 0.35334 39 A23 0.01425 -0.02250 0.00155 0.38101 40 A24 0.00246 0.02410 0.00219 0.38674 41 A25 0.10667 0.09434 0.00344 0.40564 42 A26 -0.00018 0.02699 -0.00336 0.51367 43 A27 0.04279 0.00904 0.000001000.00000 44 A28 -0.01439 -0.04373 0.000001000.00000 45 A29 -0.03845 -0.02462 0.000001000.00000 46 A30 -0.01739 0.00685 0.000001000.00000 47 D1 0.05179 0.02867 0.000001000.00000 48 D2 0.05145 0.07998 0.000001000.00000 49 D3 0.16418 0.07757 0.000001000.00000 50 D4 0.16384 0.12889 0.000001000.00000 51 D5 -0.00566 -0.06039 0.000001000.00000 52 D6 -0.00601 -0.00907 0.000001000.00000 53 D7 -0.01117 -0.01222 0.000001000.00000 54 D8 -0.00688 0.01663 0.000001000.00000 55 D9 0.00902 0.00358 0.000001000.00000 56 D10 -0.01879 -0.00272 0.000001000.00000 57 D11 -0.01450 0.02613 0.000001000.00000 58 D12 0.00140 0.01308 0.000001000.00000 59 D13 -0.00265 -0.01167 0.000001000.00000 60 D14 0.00164 0.01718 0.000001000.00000 61 D15 0.01754 0.00413 0.000001000.00000 62 D16 0.05543 0.06557 0.000001000.00000 63 D17 0.16562 0.13538 0.000001000.00000 64 D18 -0.00580 -0.02513 0.000001000.00000 65 D19 0.05306 0.01693 0.000001000.00000 66 D20 0.16324 0.08674 0.000001000.00000 67 D21 -0.00818 -0.07377 0.000001000.00000 68 D22 0.01391 0.01921 0.000001000.00000 69 D23 0.00446 0.02174 0.000001000.00000 70 D24 0.01995 0.02029 0.000001000.00000 71 D25 -0.00744 0.00363 0.000001000.00000 72 D26 -0.01689 0.00616 0.000001000.00000 73 D27 -0.00140 0.00471 0.000001000.00000 74 D28 0.00948 -0.01435 0.000001000.00000 75 D29 0.00003 -0.01183 0.000001000.00000 76 D30 0.01552 -0.01328 0.000001000.00000 77 D31 -0.04935 -0.05266 0.000001000.00000 78 D32 -0.05061 -0.08519 0.000001000.00000 79 D33 0.00953 0.02334 0.000001000.00000 80 D34 0.00827 -0.00920 0.000001000.00000 81 D35 -0.16270 -0.10034 0.000001000.00000 82 D36 -0.16396 -0.13288 0.000001000.00000 83 D37 -0.05985 -0.05864 0.000001000.00000 84 D38 0.00414 0.02152 0.000001000.00000 85 D39 -0.16880 -0.12374 0.000001000.00000 86 D40 -0.05586 -0.03697 0.000001000.00000 87 D41 0.00813 0.04319 0.000001000.00000 88 D42 -0.16480 -0.10207 0.000001000.00000 RFO step: Lambda0=6.162189100D-06 Lambda=-2.80982781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06576218 RMS(Int)= 0.00220688 Iteration 2 RMS(Cart)= 0.00250816 RMS(Int)= 0.00074704 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00074703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63072 0.00013 0.00000 -0.01279 -0.01284 2.61788 R2 4.10167 0.00209 0.00000 0.11680 0.11692 4.21859 R3 2.05267 0.00032 0.00000 0.00027 0.00027 2.05294 R4 2.05608 0.00010 0.00000 -0.00185 -0.00185 2.05423 R5 2.63313 0.00262 0.00000 0.00844 0.00834 2.64147 R6 2.06623 -0.00151 0.00000 -0.00184 -0.00184 2.06439 R7 4.11682 0.00295 0.00000 0.10051 0.10039 4.21721 R8 2.05423 0.00032 0.00000 -0.00088 -0.00088 2.05335 R9 2.05281 0.00015 0.00000 -0.00054 -0.00054 2.05228 R10 2.62911 -0.00103 0.00000 -0.00607 -0.00603 2.62309 R11 2.05561 -0.00033 0.00000 -0.00288 -0.00288 2.05272 R12 2.05363 0.00009 0.00000 -0.00107 -0.00107 2.05256 R13 2.64018 0.00021 0.00000 -0.00136 -0.00125 2.63894 R14 2.06466 -0.00110 0.00000 0.00077 0.00077 2.06542 R15 2.05249 -0.00017 0.00000 0.00021 0.00021 2.05270 R16 2.05582 -0.00026 0.00000 -0.00228 -0.00228 2.05354 A1 1.79835 0.00046 0.00000 -0.02864 -0.02962 1.76873 A2 2.12259 -0.00046 0.00000 0.01534 0.01321 2.13580 A3 2.02833 0.00100 0.00000 0.04107 0.03913 2.06745 A4 1.76483 -0.00003 0.00000 -0.04306 -0.04214 1.72269 A5 1.62002 -0.00081 0.00000 -0.03871 -0.03759 1.58243 A6 2.00155 -0.00035 0.00000 0.00272 -0.00010 2.00145 A7 2.11535 -0.00012 0.00000 -0.00270 -0.00447 2.11087 A8 2.06158 -0.00079 0.00000 -0.00305 -0.00325 2.05833 A9 2.04574 0.00071 0.00000 0.02642 0.02650 2.07223 A10 1.81374 -0.00007 0.00000 -0.01557 -0.01756 1.79619 A11 2.09218 -0.00136 0.00000 0.00248 0.00293 2.09511 A12 2.09600 -0.00004 0.00000 -0.03344 -0.03342 2.06258 A13 1.79003 0.00164 0.00000 0.01083 0.01178 1.80182 A14 1.53983 0.00019 0.00000 0.01161 0.01169 1.55152 A15 1.98409 0.00063 0.00000 0.02834 0.02809 2.01217 A16 1.78870 0.00035 0.00000 -0.00822 -0.00963 1.77907 A17 1.61512 0.00011 0.00000 -0.02377 -0.02337 1.59175 A18 1.73265 0.00081 0.00000 -0.01869 -0.01792 1.71473 A19 2.07127 -0.00077 0.00000 0.02375 0.02350 2.09476 A20 2.10857 -0.00002 0.00000 -0.00520 -0.00551 2.10306 A21 1.99773 0.00016 0.00000 0.00615 0.00545 2.00318 A22 2.12767 0.00099 0.00000 0.01513 0.01471 2.14238 A23 2.04651 -0.00115 0.00000 -0.01658 -0.01644 2.03007 A24 2.03245 0.00030 0.00000 0.00510 0.00519 2.03764 A25 1.80745 0.00018 0.00000 -0.00495 -0.00591 1.80153 A26 1.52753 0.00135 0.00000 0.05364 0.05421 1.58173 A27 1.77644 0.00190 0.00000 0.03023 0.03089 1.80732 A28 2.12321 -0.00114 0.00000 -0.03694 -0.03753 2.08567 A29 2.07854 -0.00102 0.00000 -0.01847 -0.01895 2.05959 A30 1.98724 0.00066 0.00000 0.02129 0.01896 2.00620 D1 1.23819 -0.00105 0.00000 0.03013 0.02919 1.26739 D2 -1.52650 -0.00063 0.00000 -0.03733 -0.03744 -1.56395 D3 -3.08985 -0.00098 0.00000 -0.03886 -0.04011 -3.12995 D4 0.42864 -0.00055 0.00000 -0.10632 -0.10674 0.32190 D5 -0.50375 -0.00068 0.00000 0.07732 0.07784 -0.42591 D6 3.01474 -0.00026 0.00000 0.00987 0.01120 3.02594 D7 -0.29523 0.00019 0.00000 0.06584 0.06633 -0.22890 D8 -2.42445 0.00100 0.00000 0.09071 0.09138 -2.33307 D9 1.87143 -0.00004 0.00000 0.05638 0.05617 1.92760 D10 -2.50190 0.00052 0.00000 0.07939 0.07961 -2.42229 D11 1.65207 0.00133 0.00000 0.10426 0.10466 1.75673 D12 -0.33524 0.00029 0.00000 0.06993 0.06945 -0.26579 D13 1.75963 0.00108 0.00000 0.09242 0.09245 1.85208 D14 -0.36959 0.00189 0.00000 0.11729 0.11751 -0.25208 D15 -2.35690 0.00085 0.00000 0.08296 0.08230 -2.27460 D16 -0.96201 0.00015 0.00000 -0.12102 -0.12075 -1.08276 D17 -2.94515 -0.00116 0.00000 -0.12457 -0.12425 -3.06940 D18 0.71574 0.00032 0.00000 -0.12703 -0.12715 0.58859 D19 1.80596 -0.00058 0.00000 -0.06018 -0.05980 1.74616 D20 -0.17718 -0.00189 0.00000 -0.06373 -0.06330 -0.24048 D21 -2.79947 -0.00041 0.00000 -0.06619 -0.06620 -2.86567 D22 -0.28281 0.00110 0.00000 0.10659 0.10655 -0.17626 D23 1.81362 0.00040 0.00000 0.12311 0.12299 1.93661 D24 -2.45735 0.00069 0.00000 0.12224 0.12224 -2.33511 D25 1.90789 0.00030 0.00000 0.10738 0.10729 2.01518 D26 -2.27887 -0.00040 0.00000 0.12390 0.12373 -2.15514 D27 -0.26665 -0.00011 0.00000 0.12303 0.12298 -0.14367 D28 -2.38778 0.00110 0.00000 0.13984 0.13993 -2.24785 D29 -0.29135 0.00039 0.00000 0.15636 0.15637 -0.13498 D30 1.72087 0.00068 0.00000 0.15549 0.15562 1.87649 D31 1.23356 -0.00092 0.00000 -0.02161 -0.02246 1.21110 D32 -1.48292 -0.00134 0.00000 -0.03209 -0.03249 -1.51541 D33 -0.51093 -0.00102 0.00000 0.00380 0.00384 -0.50709 D34 3.05577 -0.00144 0.00000 -0.00668 -0.00619 3.04959 D35 3.13456 0.00033 0.00000 -0.05296 -0.05361 3.08094 D36 0.41807 -0.00009 0.00000 -0.06344 -0.06364 0.35443 D37 -0.96161 -0.00008 0.00000 -0.06606 -0.06561 -1.02722 D38 0.70572 0.00133 0.00000 -0.01534 -0.01581 0.68992 D39 -2.91633 -0.00208 0.00000 -0.09124 -0.09056 -3.00689 D40 1.75808 0.00000 0.00000 -0.06065 -0.06046 1.69762 D41 -2.85777 0.00141 0.00000 -0.00992 -0.01066 -2.86843 D42 -0.19664 -0.00199 0.00000 -0.08582 -0.08541 -0.28205 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.230388 0.001800 NO RMS Displacement 0.066044 0.001200 NO Predicted change in Energy=-1.926969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637915 2.712066 -0.052617 2 6 0 1.439456 1.582732 -0.017285 3 6 0 0.979605 0.359187 -0.512593 4 6 0 -0.770808 -0.083664 0.798976 5 6 0 -0.642244 0.884130 1.785690 6 6 0 -0.851675 2.243241 1.542645 7 1 0 0.975417 3.676649 0.315983 8 1 0 2.299981 1.586795 0.655677 9 1 0 -0.002103 0.629050 2.634068 10 1 0 -1.664327 2.551066 0.890912 11 1 0 -0.607211 2.946721 2.334000 12 1 0 -0.154258 2.761962 -0.795349 13 1 0 1.593980 -0.531908 -0.416858 14 1 0 0.309560 0.371114 -1.367187 15 1 0 -1.458345 0.070979 -0.027658 16 1 0 -0.544781 -1.123972 1.014458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385320 0.000000 3 C 2.421646 1.397804 0.000000 4 C 3.244351 2.885900 2.231652 0.000000 5 C 2.891285 2.841168 2.861479 1.388077 0.000000 6 C 2.232383 2.849374 3.335753 2.444191 1.396465 7 H 1.086367 2.170458 3.419373 4.174031 3.546128 8 H 2.128469 1.092428 2.148318 3.498673 3.229142 9 H 3.459314 3.165008 3.307273 2.113393 1.092975 10 H 2.493288 3.375791 3.710059 2.783637 2.150339 11 H 2.702099 3.402625 4.161299 3.400926 2.134515 12 H 1.087051 2.129763 2.671877 3.319577 3.228954 13 H 3.401485 2.157600 1.086587 2.696552 3.443411 14 H 2.704805 2.137035 1.086017 2.462981 3.333129 15 H 3.371983 3.268448 2.502364 1.086253 2.148363 16 H 4.153625 3.511116 2.618281 1.086168 2.153316 6 7 8 9 10 6 C 0.000000 7 H 2.626332 0.000000 8 H 3.339247 2.497469 0.000000 9 H 2.125698 3.951825 3.182907 0.000000 10 H 1.086240 2.926727 4.086674 3.081515 0.000000 11 H 1.086688 2.666439 3.621869 2.414083 1.832087 12 H 2.494330 1.829721 3.083794 4.041457 2.273382 13 H 4.185968 4.316437 2.477432 3.633655 4.672426 14 H 3.649719 3.768685 3.087335 4.021655 3.707754 15 H 2.748204 4.363730 4.109703 3.084943 2.652741 16 H 3.422176 5.083781 3.945840 2.447595 3.843768 11 12 13 14 15 11 H 0.000000 12 H 3.167354 0.000000 13 H 4.951093 3.748223 0.000000 14 H 4.601414 2.501656 1.835295 0.000000 15 H 3.817297 3.087294 3.135544 2.238282 0.000000 16 H 4.279676 4.304462 2.640739 2.938947 1.829893 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 -1.026346 1.251759 0.281847 2 6 0 -1.407724 0.126329 -0.430242 3 6 0 -1.199864 -1.155744 0.086418 4 6 0 1.021406 -1.264672 0.271798 5 6 0 1.422446 -0.122350 -0.407189 6 6 0 1.195386 1.165894 0.081673 7 1 0 -1.186326 2.258910 -0.092647 8 1 0 -1.594508 0.237114 -1.500867 9 1 0 1.555045 -0.222269 -1.487479 10 1 0 1.310622 1.363042 1.143638 11 1 0 1.425181 2.006093 -0.568058 12 1 0 -0.944495 1.177365 1.363256 13 1 0 -1.442706 -2.029428 -0.512227 14 1 0 -1.275294 -1.294057 1.160947 15 1 0 0.954171 -1.257054 1.355941 16 1 0 1.166489 -2.247015 -0.168332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4519487 3.5456399 2.2912826 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1658501724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541248454 A.U. after 13 cycles Convg = 0.5507D-08 -V/T = 2.0102 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 -0.005117311 0.002566727 0.005141771 2 6 0.003454429 -0.003470152 -0.006398800 3 6 0.000483259 0.004452612 0.002996878 4 6 0.003512706 -0.002811435 -0.001266828 5 6 0.002065179 0.002122210 -0.000188679 6 6 -0.001186554 -0.003102336 0.002080353 7 1 0.002070013 -0.000894121 -0.000064688 8 1 -0.001417586 -0.000843313 -0.000505644 9 1 -0.001895209 -0.000014936 0.000052365 10 1 0.000879521 0.000611865 -0.001343077 11 1 -0.000946508 0.001867176 -0.000752777 12 1 0.000991720 0.000961201 -0.001033904 13 1 -0.000157337 -0.000135227 -0.000363554 14 1 0.000174201 -0.001338742 -0.000152421 15 1 -0.001531531 0.000358932 0.000799941 16 1 -0.001378993 -0.000330461 0.000999065 ------------------------------------------------------------------- Cartesian Forces: Max 0.006398800 RMS 0.002188354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002850464 RMS 0.000921487 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08379 -0.00026 0.00710 0.01021 0.01460 Eigenvalues --- 0.01700 0.02014 0.02234 0.02418 0.03253 Eigenvalues --- 0.03951 0.04198 0.04509 0.04656 0.04870 Eigenvalues --- 0.05202 0.05644 0.05781 0.06147 0.06293 Eigenvalues --- 0.06650 0.07796 0.08462 0.10129 0.12468 Eigenvalues --- 0.13146 0.15954 0.29356 0.30444 0.32149 Eigenvalues --- 0.34381 0.34502 0.34730 0.34912 0.35071 Eigenvalues --- 0.35152 0.35256 0.35339 0.38161 0.38873 Eigenvalues --- 0.40851 0.516721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60260 -0.58516 -0.16482 -0.14708 0.14266 R1 D36 D17 D4 D39 1 0.13693 -0.13690 0.13008 0.12629 -0.12565 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05143 0.13693 0.00145 -0.08379 2 R2 -0.58273 -0.58516 0.00239 -0.00026 3 R3 0.00411 -0.00239 -0.00151 0.00710 4 R4 0.00302 -0.00185 -0.00016 0.01021 5 R5 -0.05359 -0.14708 0.00038 0.01460 6 R6 0.00000 -0.00154 -0.00038 0.01700 7 R7 0.58331 0.60260 0.00007 0.02014 8 R8 -0.00410 0.00029 -0.00124 0.02234 9 R9 -0.00301 0.00058 -0.00009 0.02418 10 R10 -0.05330 -0.16482 0.00241 0.03253 11 R11 -0.00301 0.00250 0.00033 0.03951 12 R12 -0.00410 -0.00030 0.00117 0.04198 13 R13 0.05497 0.14266 0.00075 0.04509 14 R14 0.00000 0.00290 0.00072 0.04656 15 R15 0.00302 -0.00136 -0.00038 0.04870 16 R16 0.00411 -0.00339 0.00036 0.05202 17 A1 0.10784 0.10426 -0.00096 0.05644 18 A2 -0.03991 -0.03718 0.00019 0.05781 19 A3 -0.00703 -0.02123 -0.00150 0.06147 20 A4 0.04086 -0.01169 -0.00047 0.06293 21 A5 0.00058 0.03146 0.00095 0.06650 22 A6 -0.01736 0.00610 -0.00092 0.07796 23 A7 0.01088 0.01802 -0.00057 0.08462 24 A8 -0.01302 -0.01032 0.00016 0.10129 25 A9 0.00220 -0.01965 0.00050 0.12468 26 A10 -0.10700 -0.08800 -0.00067 0.13146 27 A11 0.04286 0.02935 -0.00058 0.15954 28 A12 0.01459 0.05044 0.00185 0.29356 29 A13 -0.04134 -0.01542 -0.00180 0.30444 30 A14 -0.00435 -0.04782 -0.00047 0.32149 31 A15 0.02040 -0.00344 -0.00001 0.34381 32 A16 -0.10997 -0.11853 0.00005 0.34502 33 A17 0.00378 -0.01180 0.00010 0.34730 34 A18 -0.04442 0.01599 -0.00033 0.34912 35 A19 0.00745 0.02589 0.00070 0.35071 36 A20 0.04094 0.02703 0.00014 0.35152 37 A21 0.01762 -0.00229 0.00013 0.35256 38 A22 -0.01075 0.01513 0.00037 0.35339 39 A23 0.01134 -0.02624 -0.00237 0.38161 40 A24 -0.00075 0.02153 -0.00190 0.38873 41 A25 0.10972 0.09864 0.00391 0.40851 42 A26 0.00056 0.03003 -0.00392 0.51672 43 A27 0.04464 0.01057 0.000001000.00000 44 A28 -0.01699 -0.04846 0.000001000.00000 45 A29 -0.04542 -0.03143 0.000001000.00000 46 A30 -0.02195 0.00390 0.000001000.00000 47 D1 0.05361 0.03334 0.000001000.00000 48 D2 0.05314 0.08016 0.000001000.00000 49 D3 0.16720 0.07947 0.000001000.00000 50 D4 0.16673 0.12629 0.000001000.00000 51 D5 -0.00673 -0.05723 0.000001000.00000 52 D6 -0.00720 -0.01040 0.000001000.00000 53 D7 -0.00738 -0.00557 0.000001000.00000 54 D8 -0.00651 0.02143 0.000001000.00000 55 D9 0.01033 0.00782 0.000001000.00000 56 D10 -0.01500 0.00383 0.000001000.00000 57 D11 -0.01412 0.03083 0.000001000.00000 58 D12 0.00272 0.01722 0.000001000.00000 59 D13 -0.00093 -0.00686 0.000001000.00000 60 D14 -0.00006 0.02014 0.000001000.00000 61 D15 0.01678 0.00653 0.000001000.00000 62 D16 0.05743 0.06094 0.000001000.00000 63 D17 0.16635 0.13008 0.000001000.00000 64 D18 -0.00360 -0.03006 0.000001000.00000 65 D19 0.05528 0.01544 0.000001000.00000 66 D20 0.16421 0.08458 0.000001000.00000 67 D21 -0.00575 -0.07556 0.000001000.00000 68 D22 0.01049 0.02081 0.000001000.00000 69 D23 0.00248 0.02652 0.000001000.00000 70 D24 0.01693 0.02365 0.000001000.00000 71 D25 -0.00853 0.00692 0.000001000.00000 72 D26 -0.01654 0.01263 0.000001000.00000 73 D27 -0.00208 0.00976 0.000001000.00000 74 D28 0.00761 -0.01009 0.000001000.00000 75 D29 -0.00040 -0.00439 0.000001000.00000 76 D30 0.01406 -0.00726 0.000001000.00000 77 D31 -0.05209 -0.05408 0.000001000.00000 78 D32 -0.05180 -0.08665 0.000001000.00000 79 D33 0.00887 0.02521 0.000001000.00000 80 D34 0.00916 -0.00737 0.000001000.00000 81 D35 -0.16511 -0.10433 0.000001000.00000 82 D36 -0.16483 -0.13690 0.000001000.00000 83 D37 -0.05699 -0.06069 0.000001000.00000 84 D38 0.00478 0.01940 0.000001000.00000 85 D39 -0.16469 -0.12565 0.000001000.00000 86 D40 -0.05463 -0.03852 0.000001000.00000 87 D41 0.00714 0.04158 0.000001000.00000 88 D42 -0.16233 -0.10347 0.000001000.00000 RFO step: Lambda0=2.516000377D-05 Lambda=-2.89357994D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.11495736 RMS(Int)= 0.00596911 Iteration 2 RMS(Cart)= 0.00675367 RMS(Int)= 0.00181751 Iteration 3 RMS(Cart)= 0.00001474 RMS(Int)= 0.00181746 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00181746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61788 0.00280 0.00000 0.02524 0.02600 2.64387 R2 4.21859 -0.00005 0.00000 -0.13695 -0.13709 4.08151 R3 2.05294 -0.00017 0.00000 -0.00011 -0.00011 2.05283 R4 2.05423 0.00003 0.00000 0.00033 0.00033 2.05456 R5 2.64147 -0.00285 0.00000 -0.00913 -0.00968 2.63179 R6 2.06439 -0.00143 0.00000 0.00087 0.00087 2.06526 R7 4.21721 0.00092 0.00000 -0.18150 -0.18141 4.03580 R8 2.05335 -0.00001 0.00000 0.00004 0.00004 2.05339 R9 2.05228 0.00000 0.00000 0.00207 0.00207 2.05434 R10 2.62309 0.00117 0.00000 0.03525 0.03585 2.65893 R11 2.05272 0.00041 0.00000 0.00427 0.00427 2.05699 R12 2.05256 0.00023 0.00000 0.00355 0.00355 2.05611 R13 2.63894 0.00001 0.00000 -0.00723 -0.00798 2.63096 R14 2.06542 -0.00106 0.00000 0.00425 0.00425 2.06967 R15 2.05270 0.00032 0.00000 0.00321 0.00321 2.05591 R16 2.05354 0.00044 0.00000 0.00261 0.00261 2.05615 A1 1.76873 0.00079 0.00000 0.03578 0.03256 1.80129 A2 2.13580 -0.00057 0.00000 -0.03074 -0.03187 2.10393 A3 2.06745 -0.00067 0.00000 -0.00530 -0.00606 2.06139 A4 1.72269 0.00095 0.00000 0.01889 0.02221 1.74490 A5 1.58243 0.00019 0.00000 0.02772 0.02748 1.60991 A6 2.00145 0.00043 0.00000 0.00228 0.00084 2.00230 A7 2.11087 0.00114 0.00000 -0.01841 -0.02154 2.08933 A8 2.05833 0.00001 0.00000 0.00585 0.00615 2.06448 A9 2.07223 -0.00145 0.00000 -0.00805 -0.00842 2.06381 A10 1.79619 0.00051 0.00000 0.01635 0.01069 1.80688 A11 2.09511 -0.00054 0.00000 0.02072 0.02228 2.11739 A12 2.06258 0.00103 0.00000 -0.00850 -0.00972 2.05285 A13 1.80182 0.00026 0.00000 -0.04378 -0.04161 1.76021 A14 1.55152 -0.00071 0.00000 0.05824 0.06035 1.61187 A15 2.01217 -0.00051 0.00000 -0.02823 -0.02803 1.98414 A16 1.77907 -0.00003 0.00000 0.03431 0.03114 1.81021 A17 1.59175 0.00038 0.00000 0.06903 0.06971 1.66146 A18 1.71473 0.00159 0.00000 0.05187 0.05533 1.77006 A19 2.09476 -0.00101 0.00000 -0.02661 -0.02992 2.06484 A20 2.10306 -0.00001 0.00000 -0.03986 -0.04321 2.05985 A21 2.00318 0.00020 0.00000 0.00150 -0.00457 1.99861 A22 2.14238 0.00123 0.00000 -0.01545 -0.01942 2.12295 A23 2.03007 -0.00033 0.00000 -0.00650 -0.00627 2.02379 A24 2.03764 -0.00066 0.00000 -0.00864 -0.00908 2.02856 A25 1.80153 -0.00026 0.00000 0.00250 -0.00291 1.79862 A26 1.58173 -0.00141 0.00000 -0.01556 -0.01358 1.56816 A27 1.80732 0.00017 0.00000 -0.05919 -0.05656 1.75077 A28 2.08567 0.00123 0.00000 0.02320 0.02244 2.10812 A29 2.05959 0.00018 0.00000 0.04092 0.04167 2.10126 A30 2.00620 -0.00062 0.00000 -0.02797 -0.03021 1.97599 D1 1.26739 -0.00154 0.00000 -0.08354 -0.08629 1.18109 D2 -1.56395 -0.00019 0.00000 -0.00779 -0.00909 -1.57304 D3 -3.12995 0.00000 0.00000 -0.04646 -0.04901 3.10422 D4 0.32190 0.00135 0.00000 0.02929 0.02819 0.35009 D5 -0.42591 -0.00203 0.00000 -0.13493 -0.13552 -0.56143 D6 3.02594 -0.00068 0.00000 -0.05918 -0.05832 2.96762 D7 -0.22890 0.00133 0.00000 0.17042 0.16953 -0.05937 D8 -2.33307 0.00048 0.00000 0.15031 0.15041 -2.18265 D9 1.92760 0.00149 0.00000 0.19119 0.19041 2.11801 D10 -2.42229 0.00133 0.00000 0.18477 0.18400 -2.23829 D11 1.75673 0.00049 0.00000 0.16465 0.16488 1.92161 D12 -0.26579 0.00149 0.00000 0.20553 0.20488 -0.06091 D13 1.85208 0.00079 0.00000 0.17602 0.17546 2.02754 D14 -0.25208 -0.00006 0.00000 0.15590 0.15633 -0.09574 D15 -2.27460 0.00095 0.00000 0.19679 0.19633 -2.07827 D16 -1.08276 0.00115 0.00000 -0.06460 -0.06436 -1.14712 D17 -3.06940 0.00072 0.00000 -0.03187 -0.03081 -3.10021 D18 0.58859 0.00090 0.00000 0.01027 0.00950 0.59809 D19 1.74616 0.00005 0.00000 -0.13855 -0.13900 1.60716 D20 -0.24048 -0.00038 0.00000 -0.10582 -0.10545 -0.34593 D21 -2.86567 -0.00020 0.00000 -0.06368 -0.06514 -2.93081 D22 -0.17626 0.00107 0.00000 0.17008 0.16950 -0.00676 D23 1.93661 0.00012 0.00000 0.16570 0.16530 2.10191 D24 -2.33511 0.00054 0.00000 0.18371 0.18398 -2.15113 D25 2.01518 0.00081 0.00000 0.18102 0.18049 2.19566 D26 -2.15514 -0.00013 0.00000 0.17664 0.17629 -1.97885 D27 -0.14367 0.00028 0.00000 0.19465 0.19497 0.05130 D28 -2.24785 0.00013 0.00000 0.16255 0.16150 -2.08635 D29 -0.13498 -0.00082 0.00000 0.15816 0.15731 0.02233 D30 1.87649 -0.00040 0.00000 0.17617 0.17598 2.05247 D31 1.21110 -0.00082 0.00000 -0.07378 -0.07613 1.13496 D32 -1.51541 -0.00128 0.00000 0.01076 0.00960 -1.50581 D33 -0.50709 -0.00096 0.00000 -0.16930 -0.16835 -0.67544 D34 3.04959 -0.00142 0.00000 -0.08476 -0.08262 2.96697 D35 3.08094 0.00111 0.00000 -0.00273 -0.00615 3.07479 D36 0.35443 0.00065 0.00000 0.08181 0.07958 0.43402 D37 -1.02722 0.00034 0.00000 -0.06650 -0.06586 -1.09308 D38 0.68992 -0.00111 0.00000 -0.07610 -0.07680 0.61311 D39 -3.00689 0.00022 0.00000 -0.01514 -0.01351 -3.02039 D40 1.69762 0.00088 0.00000 -0.15092 -0.15120 1.54642 D41 -2.86843 -0.00057 0.00000 -0.16052 -0.16215 -3.03057 D42 -0.28205 0.00076 0.00000 -0.09956 -0.09885 -0.38090 Item Value Threshold Converged? Maximum Force 0.002850 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.324904 0.001800 NO RMS Displacement 0.114737 0.001200 NO Predicted change in Energy=-2.681745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655585 2.717499 0.039006 2 6 0 1.430629 1.553402 -0.001072 3 6 0 0.895565 0.386177 -0.540380 4 6 0 -0.677814 -0.114452 0.814194 5 6 0 -0.619825 0.903513 1.783817 6 6 0 -0.891444 2.231423 1.465661 7 1 0 1.046810 3.626066 0.487915 8 1 0 2.268499 1.464847 0.695016 9 1 0 0.076638 0.737044 2.612516 10 1 0 -1.648573 2.483184 0.726077 11 1 0 -0.732132 3.017367 2.201055 12 1 0 -0.068586 2.878367 -0.755828 13 1 0 1.460290 -0.542107 -0.550072 14 1 0 0.205918 0.486483 -1.374729 15 1 0 -1.468401 -0.071357 0.067218 16 1 0 -0.392997 -1.121308 1.112468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399078 0.000000 3 C 2.414196 1.392682 0.000000 4 C 3.224719 2.809257 2.135654 0.000000 5 C 2.821627 2.795093 2.822399 1.407047 0.000000 6 C 2.159840 2.828964 3.259223 2.444007 1.392244 7 H 1.086311 2.163877 3.402521 4.131859 3.445189 8 H 2.144989 1.092890 2.138851 3.345018 3.137356 9 H 3.298535 3.054599 3.276355 2.127958 1.095224 10 H 2.415805 3.297685 3.531854 2.774500 2.161596 11 H 2.586529 3.416151 4.133767 3.425583 2.157563 12 H 1.087227 2.138419 2.680862 3.434107 3.264002 13 H 3.408753 2.166435 1.086609 2.572080 3.444377 14 H 2.679231 2.127244 1.087112 2.435875 3.291227 15 H 3.505685 3.323986 2.483314 1.088512 2.148758 16 H 4.121684 3.423398 2.581629 1.088047 2.145241 6 7 8 9 10 6 C 0.000000 7 H 2.580279 0.000000 8 H 3.341672 2.491241 0.000000 9 H 2.117930 3.715052 3.001792 0.000000 10 H 1.087940 2.937344 4.047398 3.095805 0.000000 11 H 1.088069 2.543619 3.698954 2.454237 1.816803 12 H 2.455737 1.830316 3.092726 3.994007 2.201948 13 H 4.157679 4.315328 2.496260 3.681397 4.521723 14 H 3.509534 3.746135 3.081442 3.997201 3.440835 15 H 2.755234 4.491571 4.088824 3.085320 2.644284 16 H 3.407931 5.000067 3.734438 2.433963 3.836422 11 12 13 14 15 11 H 0.000000 12 H 3.033607 0.000000 13 H 5.004525 3.752259 0.000000 14 H 4.480128 2.485861 1.819754 0.000000 15 H 3.825646 3.367159 3.029833 2.278978 0.000000 16 H 4.292862 4.426418 2.556205 3.021562 1.830693 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 -1.000811 1.261768 0.203723 2 6 0 -1.388832 0.080575 -0.437871 3 6 0 -1.144742 -1.147912 0.171064 4 6 0 0.986810 -1.277550 0.197542 5 6 0 1.401467 -0.081761 -0.417219 6 6 0 1.156241 1.160318 0.161960 7 1 0 -1.153165 2.225342 -0.274174 8 1 0 -1.529384 0.101906 -1.521475 9 1 0 1.465459 -0.101930 -1.510386 10 1 0 1.180166 1.285397 1.242420 11 1 0 1.383788 2.075424 -0.380900 12 1 0 -1.021256 1.284907 1.290511 13 1 0 -1.400467 -2.082645 -0.320462 14 1 0 -1.205729 -1.193852 1.255491 15 1 0 1.067325 -1.356208 1.280219 16 1 0 1.152465 -2.210970 -0.336435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4474029 3.7176797 2.3566228 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8777497164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541314818 A.U. after 13 cycles Convg = 0.6707D-08 -V/T = 2.0102 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 0.008570738 -0.004561583 0.000655894 2 6 -0.000478380 0.009982365 -0.004140532 3 6 -0.004552207 -0.004976435 0.000472097 4 6 0.000044090 0.003234912 0.007880529 5 6 0.001435620 -0.001940434 -0.005507187 6 6 -0.001060320 0.002135768 0.001137566 7 1 0.001064441 0.000202145 -0.000514004 8 1 -0.001085407 0.000761339 -0.001387529 9 1 -0.004771341 -0.000249780 0.000600442 10 1 -0.001697396 -0.003254502 0.001533021 11 1 -0.000363828 -0.001830033 0.001331603 12 1 0.000508552 0.000491421 0.000049198 13 1 0.002083824 0.000906856 0.000487470 14 1 -0.000168465 -0.000439984 -0.000551756 15 1 0.001296749 -0.000192465 -0.000654763 16 1 -0.000826671 -0.000269587 -0.001392049 ------------------------------------------------------------------- Cartesian Forces: Max 0.009982365 RMS 0.003006212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007126546 RMS 0.001713211 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08396 0.00188 0.00743 0.01021 0.01473 Eigenvalues --- 0.01714 0.02023 0.02413 0.02426 0.03385 Eigenvalues --- 0.03962 0.04235 0.04476 0.04668 0.04862 Eigenvalues --- 0.05200 0.05646 0.05794 0.06122 0.06271 Eigenvalues --- 0.06658 0.07758 0.08443 0.09793 0.12563 Eigenvalues --- 0.13163 0.15892 0.29258 0.30425 0.32157 Eigenvalues --- 0.34380 0.34502 0.34730 0.34912 0.35077 Eigenvalues --- 0.35155 0.35257 0.35340 0.38234 0.39146 Eigenvalues --- 0.40814 0.517091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61039 -0.57699 -0.16675 -0.14599 0.14250 D36 R1 D17 D39 D4 1 -0.13894 0.13563 0.13107 -0.12601 0.12375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05184 0.13563 -0.00329 -0.08396 2 R2 -0.58632 -0.57699 -0.00009 0.00188 3 R3 0.00402 -0.00238 0.00034 0.00743 4 R4 0.00295 -0.00187 -0.00003 0.01021 5 R5 -0.05276 -0.14599 0.00083 0.01473 6 R6 0.00001 -0.00176 0.00072 0.01714 7 R7 0.57939 0.61039 -0.00066 0.02023 8 R8 -0.00418 0.00029 0.00296 0.02413 9 R9 -0.00308 0.00053 -0.00251 0.02426 10 R10 -0.05397 -0.16675 -0.00390 0.03385 11 R11 -0.00307 0.00229 0.00000 0.03962 12 R12 -0.00416 -0.00046 -0.00262 0.04235 13 R13 0.05392 0.14250 -0.00117 0.04476 14 R14 0.00004 0.00257 0.00091 0.04668 15 R15 0.00295 -0.00150 0.00012 0.04862 16 R16 0.00404 -0.00349 -0.00140 0.05200 17 A1 0.11068 0.10252 0.00172 0.05646 18 A2 -0.04280 -0.03725 -0.00001 0.05794 19 A3 -0.01482 -0.02832 0.00019 0.06122 20 A4 0.04105 -0.01148 0.00227 0.06271 21 A5 0.00061 0.03185 -0.00090 0.06658 22 A6 -0.02105 0.00327 0.00017 0.07758 23 A7 0.00165 0.00938 0.00006 0.08443 24 A8 -0.00853 -0.00748 -0.00033 0.09793 25 A9 0.00615 -0.01594 -0.00030 0.12563 26 A10 -0.10466 -0.08785 0.00043 0.13163 27 A11 0.04391 0.02946 -0.00198 0.15892 28 A12 0.01698 0.05321 0.00218 0.29258 29 A13 -0.04085 -0.01236 0.00299 0.30425 30 A14 -0.00601 -0.05184 -0.00024 0.32157 31 A15 0.02178 -0.00149 -0.00010 0.34380 32 A16 -0.10803 -0.12066 0.00032 0.34502 33 A17 -0.00200 -0.01910 -0.00005 0.34730 34 A18 -0.04639 0.01156 0.00051 0.34912 35 A19 0.02006 0.03991 -0.00129 0.35077 36 A20 0.04779 0.03443 -0.00051 0.35155 37 A21 0.02526 0.00243 -0.00022 0.35257 38 A22 -0.00248 0.02585 -0.00089 0.35340 39 A23 0.00616 -0.02851 0.00656 0.38234 40 A24 -0.00501 0.01803 0.00424 0.39146 41 A25 0.11109 0.09730 0.00080 0.40814 42 A26 -0.00438 0.02884 -0.01061 0.51709 43 A27 0.04158 0.01111 0.000001000.00000 44 A28 -0.01098 -0.04445 0.000001000.00000 45 A29 -0.04203 -0.03017 0.000001000.00000 46 A30 -0.01836 0.00923 0.000001000.00000 47 D1 0.05256 0.03892 0.000001000.00000 48 D2 0.05330 0.08221 0.000001000.00000 49 D3 0.16309 0.08046 0.000001000.00000 50 D4 0.16383 0.12375 0.000001000.00000 51 D5 -0.00777 -0.04907 0.000001000.00000 52 D6 -0.00703 -0.00579 0.000001000.00000 53 D7 -0.00140 -0.00880 0.000001000.00000 54 D8 -0.00438 0.01583 0.000001000.00000 55 D9 0.01201 -0.00012 0.000001000.00000 56 D10 -0.01312 -0.00207 0.000001000.00000 57 D11 -0.01610 0.02256 0.000001000.00000 58 D12 0.00029 0.00661 0.000001000.00000 59 D13 0.00304 -0.01076 0.000001000.00000 60 D14 0.00007 0.01387 0.000001000.00000 61 D15 0.01646 -0.00208 0.000001000.00000 62 D16 0.06120 0.06406 0.000001000.00000 63 D17 0.16988 0.13107 0.000001000.00000 64 D18 -0.00021 -0.02949 0.000001000.00000 65 D19 0.05724 0.02264 0.000001000.00000 66 D20 0.16592 0.08965 0.000001000.00000 67 D21 -0.00417 -0.07090 0.000001000.00000 68 D22 0.00318 0.00601 0.000001000.00000 69 D23 -0.00341 0.01149 0.000001000.00000 70 D24 0.01298 0.01118 0.000001000.00000 71 D25 -0.00933 -0.00308 0.000001000.00000 72 D26 -0.01592 0.00240 0.000001000.00000 73 D27 0.00046 0.00209 0.000001000.00000 74 D28 0.00621 -0.01817 0.000001000.00000 75 D29 -0.00038 -0.01269 0.000001000.00000 76 D30 0.01601 -0.01300 0.000001000.00000 77 D31 -0.05994 -0.05159 0.000001000.00000 78 D32 -0.05577 -0.08897 0.000001000.00000 79 D33 0.00111 0.03012 0.000001000.00000 80 D34 0.00528 -0.00726 0.000001000.00000 81 D35 -0.16629 -0.10157 0.000001000.00000 82 D36 -0.16212 -0.13894 0.000001000.00000 83 D37 -0.05105 -0.05689 0.000001000.00000 84 D38 0.01052 0.02546 0.000001000.00000 85 D39 -0.16254 -0.12601 0.000001000.00000 86 D40 -0.05222 -0.03190 0.000001000.00000 87 D41 0.00934 0.05045 0.000001000.00000 88 D42 -0.16372 -0.10102 0.000001000.00000 RFO step: Lambda0=1.283721526D-04 Lambda=-1.94367868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02235473 RMS(Int)= 0.00091488 Iteration 2 RMS(Cart)= 0.00069341 RMS(Int)= 0.00056924 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00056924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64387 -0.00713 0.00000 -0.01430 -0.01425 2.62963 R2 4.08151 0.00662 0.00000 0.03392 0.03397 4.11547 R3 2.05283 0.00034 0.00000 0.00092 0.00092 2.05375 R4 2.05456 -0.00030 0.00000 -0.00080 -0.00080 2.05376 R5 2.63179 0.00438 0.00000 0.01267 0.01272 2.64450 R6 2.06526 -0.00178 0.00000 -0.00059 -0.00059 2.06467 R7 4.03580 0.00139 0.00000 0.04908 0.04903 4.08483 R8 2.05339 0.00030 0.00000 0.00068 0.00068 2.05408 R9 2.05434 0.00049 0.00000 0.00059 0.00059 2.05493 R10 2.65893 -0.00513 0.00000 -0.02758 -0.02765 2.63128 R11 2.05699 -0.00050 0.00000 -0.00302 -0.00302 2.05397 R12 2.05611 -0.00035 0.00000 -0.00207 -0.00207 2.05404 R13 2.63096 -0.00172 0.00000 0.00773 0.00770 2.63866 R14 2.06967 -0.00254 0.00000 -0.00359 -0.00359 2.06608 R15 2.05591 -0.00061 0.00000 -0.00081 -0.00081 2.05509 R16 2.05615 -0.00048 0.00000 -0.00191 -0.00191 2.05424 A1 1.80129 0.00008 0.00000 -0.00395 -0.00398 1.79731 A2 2.10393 -0.00040 0.00000 0.00398 0.00393 2.10786 A3 2.06139 -0.00008 0.00000 0.00109 0.00098 2.06238 A4 1.74490 0.00233 0.00000 0.01714 0.01714 1.76204 A5 1.60991 -0.00152 0.00000 -0.01987 -0.01988 1.59003 A6 2.00230 -0.00001 0.00000 -0.00237 -0.00227 2.00003 A7 2.08933 0.00152 0.00000 0.00303 0.00301 2.09234 A8 2.06448 -0.00110 0.00000 0.00855 0.00842 2.07291 A9 2.06381 -0.00077 0.00000 -0.00262 -0.00279 2.06101 A10 1.80688 0.00070 0.00000 0.00392 0.00379 1.81067 A11 2.11739 -0.00129 0.00000 -0.01759 -0.01762 2.09977 A12 2.05285 0.00017 0.00000 -0.00278 -0.00276 2.05009 A13 1.76021 0.00122 0.00000 0.01130 0.01143 1.77164 A14 1.61187 -0.00071 0.00000 -0.00168 -0.00164 1.61022 A15 1.98414 0.00049 0.00000 0.01413 0.01406 1.99820 A16 1.81021 0.00098 0.00000 -0.00577 -0.00543 1.80478 A17 1.66146 -0.00263 0.00000 -0.06624 -0.06567 1.59579 A18 1.77006 0.00085 0.00000 -0.03717 -0.03675 1.73331 A19 2.06484 0.00082 0.00000 0.04214 0.04040 2.10524 A20 2.05985 0.00003 0.00000 0.03040 0.02911 2.08896 A21 1.99861 -0.00045 0.00000 -0.01057 -0.01424 1.98437 A22 2.12295 0.00173 0.00000 0.00583 0.00547 2.12842 A23 2.02379 -0.00026 0.00000 0.00782 0.00782 2.03162 A24 2.02856 -0.00098 0.00000 -0.00185 -0.00188 2.02668 A25 1.79862 0.00028 0.00000 0.00699 0.00727 1.80589 A26 1.56816 0.00112 0.00000 0.05097 0.05137 1.61953 A27 1.75077 0.00168 0.00000 0.01719 0.01739 1.76816 A28 2.10812 -0.00160 0.00000 -0.03597 -0.03698 2.07114 A29 2.10126 -0.00108 0.00000 -0.01602 -0.01667 2.08460 A30 1.97599 0.00133 0.00000 0.01860 0.01698 1.99297 D1 1.18109 -0.00348 0.00000 -0.00710 -0.00708 1.17401 D2 -1.57304 -0.00230 0.00000 -0.03185 -0.03190 -1.60494 D3 3.10422 -0.00069 0.00000 0.01339 0.01342 3.11764 D4 0.35009 0.00049 0.00000 -0.01136 -0.01140 0.33869 D5 -0.56143 -0.00170 0.00000 0.01831 0.01834 -0.54310 D6 2.96762 -0.00053 0.00000 -0.00644 -0.00648 2.96114 D7 -0.05937 0.00029 0.00000 -0.00548 -0.00539 -0.06477 D8 -2.18265 0.00161 0.00000 0.01700 0.01706 -2.16559 D9 2.11801 -0.00009 0.00000 -0.01334 -0.01361 2.10440 D10 -2.23829 -0.00025 0.00000 -0.01535 -0.01526 -2.25356 D11 1.92161 0.00107 0.00000 0.00714 0.00719 1.92880 D12 -0.06091 -0.00063 0.00000 -0.02320 -0.02348 -0.08439 D13 2.02754 -0.00021 0.00000 -0.01086 -0.01066 2.01688 D14 -0.09574 0.00110 0.00000 0.01163 0.01179 -0.08395 D15 -2.07827 -0.00060 0.00000 -0.01871 -0.01887 -2.09714 D16 -1.14712 0.00149 0.00000 0.00294 0.00300 -1.14412 D17 -3.10021 0.00005 0.00000 -0.00554 -0.00542 -3.10563 D18 0.59809 0.00112 0.00000 0.00227 0.00230 0.60039 D19 1.60716 0.00025 0.00000 0.03014 0.03010 1.63726 D20 -0.34593 -0.00119 0.00000 0.02165 0.02168 -0.32425 D21 -2.93081 -0.00012 0.00000 0.02947 0.02940 -2.90141 D22 -0.00676 -0.00007 0.00000 -0.00468 -0.00479 -0.01156 D23 2.10191 0.00016 0.00000 0.01610 0.01564 2.11755 D24 -2.15113 -0.00085 0.00000 -0.02028 -0.01963 -2.17076 D25 2.19566 -0.00067 0.00000 -0.01761 -0.01774 2.17793 D26 -1.97885 -0.00044 0.00000 0.00317 0.00270 -1.97615 D27 0.05130 -0.00145 0.00000 -0.03321 -0.03257 0.01872 D28 -2.08635 -0.00017 0.00000 -0.00199 -0.00210 -2.08844 D29 0.02233 0.00006 0.00000 0.01880 0.01833 0.04066 D30 2.05247 -0.00095 0.00000 -0.01758 -0.01694 2.03554 D31 1.13496 -0.00192 0.00000 -0.00435 -0.00457 1.13040 D32 -1.50581 -0.00267 0.00000 -0.02930 -0.02954 -1.53535 D33 -0.67544 0.00031 0.00000 0.06246 0.06326 -0.61218 D34 2.96697 -0.00043 0.00000 0.03751 0.03829 3.00525 D35 3.07479 -0.00021 0.00000 -0.03953 -0.04010 3.03470 D36 0.43402 -0.00096 0.00000 -0.06448 -0.06507 0.36895 D37 -1.09308 0.00065 0.00000 -0.00206 -0.00173 -1.09481 D38 0.61311 0.00167 0.00000 0.05249 0.05205 0.66516 D39 -3.02039 -0.00115 0.00000 -0.02106 -0.02068 -3.04107 D40 1.54642 0.00159 0.00000 0.02555 0.02577 1.57219 D41 -3.03057 0.00261 0.00000 0.08011 0.07955 -2.95102 D42 -0.38090 -0.00020 0.00000 0.00656 0.00683 -0.37407 Item Value Threshold Converged? Maximum Force 0.007127 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.068239 0.001800 NO RMS Displacement 0.022456 0.001200 NO Predicted change in Energy=-9.553490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672868 2.721846 0.028198 2 6 0 1.436539 1.559120 -0.007196 3 6 0 0.892893 0.383784 -0.537654 4 6 0 -0.701744 -0.109878 0.835643 5 6 0 -0.632622 0.903304 1.788273 6 6 0 -0.888402 2.237956 1.467352 7 1 0 1.072754 3.636880 0.457073 8 1 0 2.292946 1.471814 0.665610 9 1 0 0.040528 0.731731 2.632541 10 1 0 -1.683607 2.461264 0.759922 11 1 0 -0.731619 3.007657 2.218801 12 1 0 -0.066166 2.874206 -0.753953 13 1 0 1.471228 -0.536559 -0.538258 14 1 0 0.202143 0.482628 -1.371669 15 1 0 -1.438364 -0.069952 0.037412 16 1 0 -0.399214 -1.119653 1.100767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391538 0.000000 3 C 2.415602 1.399411 0.000000 4 C 3.249644 2.840454 2.161600 0.000000 5 C 2.847677 2.816953 2.829670 1.392414 0.000000 6 C 2.177815 2.835570 3.260524 2.438488 1.396320 7 H 1.086798 2.159855 3.406533 4.162974 3.486092 8 H 2.143251 1.092576 2.142849 3.390992 3.184732 9 H 3.338116 3.098649 3.301171 2.118517 1.093323 10 H 2.481189 3.337311 3.554994 2.753281 2.142269 11 H 2.617827 3.428445 4.137849 3.410725 2.150223 12 H 1.086805 2.131953 2.677458 3.440281 3.266227 13 H 3.402272 2.162198 1.086970 2.606045 3.451396 14 H 2.682407 2.131749 1.087422 2.457703 3.295305 15 H 3.500218 3.304683 2.443632 1.086912 2.159158 16 H 4.129998 3.431238 2.571826 1.086951 2.149302 6 7 8 9 10 6 C 0.000000 7 H 2.612237 0.000000 8 H 3.369085 2.493966 0.000000 9 H 2.118794 3.773333 3.080573 0.000000 10 H 1.087509 3.011863 4.098888 3.077438 0.000000 11 H 1.087059 2.599109 3.730846 2.438695 1.825693 12 H 2.452567 1.829042 3.089866 4.008731 2.253543 13 H 4.157915 4.308951 2.481548 3.702625 4.541498 14 H 3.511483 3.748542 3.082280 4.015205 3.466228 15 H 2.770132 4.496936 4.085872 3.092655 2.643713 16 H 3.412804 5.020522 3.762019 2.442811 3.819530 11 12 13 14 15 11 H 0.000000 12 H 3.049247 0.000000 13 H 5.001538 3.747456 0.000000 14 H 4.487668 2.484595 1.828631 0.000000 15 H 3.837920 3.343240 3.002473 2.232066 0.000000 16 H 4.288961 4.416087 2.554399 3.006972 1.820009 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 -1.074779 1.215951 0.204850 2 6 0 -1.402882 0.024191 -0.434239 3 6 0 -1.092390 -1.199333 0.169859 4 6 0 1.068907 -1.226317 0.193988 5 6 0 1.413619 -0.022341 -0.414643 6 6 0 1.102568 1.211700 0.159902 7 1 0 -1.289150 2.174092 -0.261135 8 1 0 -1.575113 0.036171 -1.513088 9 1 0 1.504581 -0.036835 -1.504079 10 1 0 1.178051 1.318380 1.239530 11 1 0 1.306137 2.125088 -0.393251 12 1 0 -1.073226 1.231768 1.291539 13 1 0 -1.315262 -2.134092 -0.338134 14 1 0 -1.148019 -1.251427 1.254607 15 1 0 1.082781 -1.323357 1.276471 16 1 0 1.238965 -2.162892 -0.330769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4586122 3.6611563 2.3338781 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3987019103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542036384 A.U. after 12 cycles Convg = 0.6722D-08 -V/T = 2.0102 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 0.001093349 0.000714169 0.002509051 2 6 -0.000313881 -0.002415144 -0.006758929 3 6 0.002740058 0.002668188 0.001859013 4 6 0.002888127 -0.004474532 -0.002008384 5 6 0.002279882 0.004582330 -0.000595914 6 6 -0.002683415 -0.002205461 0.002655561 7 1 0.000601272 -0.000202418 0.000033685 8 1 -0.001462775 0.000833608 -0.000662161 9 1 -0.003023656 -0.001100452 0.000606620 10 1 0.000777816 0.000518287 -0.000893340 11 1 -0.000462461 -0.000076108 0.000322897 12 1 0.000456493 0.000728055 -0.000370378 13 1 0.000554920 0.000317319 -0.000056999 14 1 -0.000212389 -0.001217909 0.000282992 15 1 -0.001753126 0.001640414 0.001602217 16 1 -0.001480215 -0.000310345 0.001474068 ------------------------------------------------------------------- Cartesian Forces: Max 0.006758929 RMS 0.001978234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002495276 RMS 0.001038575 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08455 0.00011 0.00594 0.01021 0.01406 Eigenvalues --- 0.01745 0.01958 0.02349 0.02886 0.03714 Eigenvalues --- 0.03966 0.04399 0.04604 0.04811 0.04889 Eigenvalues --- 0.05165 0.05614 0.05792 0.06137 0.06539 Eigenvalues --- 0.06680 0.07788 0.08538 0.09902 0.12653 Eigenvalues --- 0.13187 0.15904 0.29313 0.30415 0.32157 Eigenvalues --- 0.34380 0.34503 0.34730 0.34913 0.35079 Eigenvalues --- 0.35154 0.35257 0.35340 0.38322 0.39243 Eigenvalues --- 0.41097 0.517551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D36 1 0.61801 -0.56881 -0.16274 -0.14985 -0.14498 R13 R1 D17 D39 D4 1 0.14138 0.13623 0.13148 -0.12522 0.11898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05210 0.13623 0.00032 -0.08455 2 R2 -0.58381 -0.56881 -0.00119 0.00011 3 R3 0.00408 -0.00239 0.00070 0.00594 4 R4 0.00299 -0.00175 0.00006 0.01021 5 R5 -0.05275 -0.14985 -0.00033 0.01406 6 R6 0.00000 -0.00296 -0.00026 0.01745 7 R7 0.58207 0.61801 -0.00040 0.01958 8 R8 -0.00412 0.00024 0.00031 0.02349 9 R9 -0.00303 0.00014 -0.00081 0.02886 10 R10 -0.05369 -0.16274 0.00060 0.03714 11 R11 -0.00303 0.00216 -0.00023 0.03966 12 R12 -0.00412 -0.00025 -0.00031 0.04399 13 R13 0.05401 0.14138 -0.00046 0.04604 14 R14 0.00000 0.00261 -0.00070 0.04811 15 R15 0.00300 -0.00146 -0.00075 0.04889 16 R16 0.00408 -0.00333 -0.00077 0.05165 17 A1 0.10846 0.10207 0.00031 0.05614 18 A2 -0.04390 -0.03623 0.00019 0.05792 19 A3 -0.01312 -0.02593 -0.00021 0.06137 20 A4 0.04139 -0.01189 -0.00122 0.06539 21 A5 0.00206 0.02813 0.00055 0.06680 22 A6 -0.02054 0.00267 0.00050 0.07788 23 A7 0.00199 0.01390 -0.00144 0.08538 24 A8 -0.00842 -0.01178 -0.00002 0.09902 25 A9 0.00624 -0.01398 0.00193 0.12653 26 A10 -0.10772 -0.08991 -0.00072 0.13187 27 A11 0.04529 0.03076 -0.00025 0.15904 28 A12 0.01738 0.05448 0.00304 0.29313 29 A13 -0.04154 -0.01138 0.00013 0.30415 30 A14 -0.00438 -0.05498 -0.00032 0.32157 31 A15 0.02261 -0.00013 -0.00010 0.34380 32 A16 -0.10853 -0.11870 -0.00016 0.34503 33 A17 0.00190 -0.01827 -0.00006 0.34730 34 A18 -0.04395 0.01633 -0.00009 0.34913 35 A19 0.01294 0.03065 0.00012 0.35079 36 A20 0.04217 0.02811 -0.00011 0.35154 37 A21 0.01921 0.00165 -0.00007 0.35257 38 A22 -0.00226 0.02713 0.00006 0.35340 39 A23 0.00678 -0.03077 -0.00066 0.38322 40 A24 -0.00488 0.02069 -0.00166 0.39243 41 A25 0.11075 0.09854 0.00475 0.41097 42 A26 -0.00025 0.02878 -0.00676 0.51755 43 A27 0.04337 0.01607 0.000001000.00000 44 A28 -0.01704 -0.04815 0.000001000.00000 45 A29 -0.04574 -0.03668 0.000001000.00000 46 A30 -0.02241 0.00633 0.000001000.00000 47 D1 0.05492 0.03760 0.000001000.00000 48 D2 0.05427 0.07689 0.000001000.00000 49 D3 0.16506 0.07969 0.000001000.00000 50 D4 0.16441 0.11898 0.000001000.00000 51 D5 -0.00579 -0.04611 0.000001000.00000 52 D6 -0.00644 -0.00683 0.000001000.00000 53 D7 -0.00008 -0.00708 0.000001000.00000 54 D8 -0.00396 0.01512 0.000001000.00000 55 D9 0.01274 -0.00083 0.000001000.00000 56 D10 -0.01263 -0.00313 0.000001000.00000 57 D11 -0.01651 0.01908 0.000001000.00000 58 D12 0.00019 0.00313 0.000001000.00000 59 D13 0.00328 -0.01081 0.000001000.00000 60 D14 -0.00060 0.01140 0.000001000.00000 61 D15 0.01610 -0.00455 0.000001000.00000 62 D16 0.05808 0.06675 0.000001000.00000 63 D17 0.16664 0.13148 0.000001000.00000 64 D18 -0.00264 -0.03077 0.000001000.00000 65 D19 0.05574 0.02812 0.000001000.00000 66 D20 0.16430 0.09285 0.000001000.00000 67 D21 -0.00498 -0.06939 0.000001000.00000 68 D22 0.00298 0.00376 0.000001000.00000 69 D23 -0.00231 0.00915 0.000001000.00000 70 D24 0.01316 0.00899 0.000001000.00000 71 D25 -0.01077 -0.00518 0.000001000.00000 72 D26 -0.01606 0.00020 0.000001000.00000 73 D27 -0.00059 0.00005 0.000001000.00000 74 D28 0.00559 -0.02037 0.000001000.00000 75 D29 0.00030 -0.01498 0.000001000.00000 76 D30 0.01577 -0.01514 0.000001000.00000 77 D31 -0.05654 -0.05232 0.000001000.00000 78 D32 -0.05453 -0.09638 0.000001000.00000 79 D33 0.00638 0.03547 0.000001000.00000 80 D34 0.00839 -0.00859 0.000001000.00000 81 D35 -0.16633 -0.10092 0.000001000.00000 82 D36 -0.16433 -0.14498 0.000001000.00000 83 D37 -0.05417 -0.05373 0.000001000.00000 84 D38 0.00633 0.02315 0.000001000.00000 85 D39 -0.16383 -0.12522 0.000001000.00000 86 D40 -0.05321 -0.02287 0.000001000.00000 87 D41 0.00729 0.05401 0.000001000.00000 88 D42 -0.16288 -0.09435 0.000001000.00000 RFO step: Lambda0=1.207530591D-06 Lambda=-1.37820667D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09941421 RMS(Int)= 0.00419981 Iteration 2 RMS(Cart)= 0.00522302 RMS(Int)= 0.00125669 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00125667 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 0.00047 0.00000 -0.00629 -0.00588 2.62375 R2 4.11547 0.00240 0.00000 0.14733 0.14723 4.26270 R3 2.05375 0.00006 0.00000 -0.00195 -0.00195 2.05180 R4 2.05376 0.00006 0.00000 0.00017 0.00017 2.05393 R5 2.64450 -0.00244 0.00000 -0.01940 -0.01978 2.62472 R6 2.06467 -0.00162 0.00000 -0.00173 -0.00173 2.06294 R7 4.08483 0.00250 0.00000 0.14208 0.14204 4.22687 R8 2.05408 0.00003 0.00000 -0.00165 -0.00165 2.05243 R9 2.05493 -0.00019 0.00000 -0.00406 -0.00406 2.05087 R10 2.63128 0.00172 0.00000 0.01628 0.01677 2.64805 R11 2.05397 0.00007 0.00000 -0.00108 -0.00108 2.05288 R12 2.05404 0.00023 0.00000 -0.00006 -0.00006 2.05398 R13 2.63866 -0.00120 0.00000 -0.01034 -0.01063 2.62803 R14 2.06608 -0.00122 0.00000 0.00207 0.00207 2.06815 R15 2.05509 0.00012 0.00000 -0.00222 -0.00222 2.05287 R16 2.05424 0.00010 0.00000 0.00093 0.00093 2.05518 A1 1.79731 0.00056 0.00000 -0.02588 -0.02809 1.76922 A2 2.10786 -0.00011 0.00000 0.03693 0.03478 2.14264 A3 2.06238 -0.00032 0.00000 0.00998 0.00865 2.07103 A4 1.76204 0.00068 0.00000 -0.05562 -0.05297 1.70907 A5 1.59003 -0.00048 0.00000 -0.02537 -0.02511 1.56492 A6 2.00003 0.00002 0.00000 0.00541 0.00287 2.00290 A7 2.09234 0.00249 0.00000 0.03061 0.02740 2.11975 A8 2.07291 -0.00205 0.00000 -0.02549 -0.02637 2.04654 A9 2.06101 -0.00069 0.00000 0.02581 0.02526 2.08627 A10 1.81067 0.00022 0.00000 -0.01415 -0.01777 1.79290 A11 2.09977 -0.00035 0.00000 0.01159 0.01208 2.11185 A12 2.05009 0.00052 0.00000 0.02136 0.01941 2.06950 A13 1.77164 0.00091 0.00000 0.00870 0.01037 1.78201 A14 1.61022 -0.00120 0.00000 -0.07128 -0.06975 1.54047 A15 1.99820 -0.00016 0.00000 0.00693 0.00582 2.00402 A16 1.80478 -0.00005 0.00000 -0.01316 -0.01571 1.78907 A17 1.59579 0.00041 0.00000 -0.00103 -0.00145 1.59434 A18 1.73331 0.00220 0.00000 0.00658 0.00830 1.74161 A19 2.10524 -0.00132 0.00000 -0.02641 -0.02603 2.07921 A20 2.08896 -0.00061 0.00000 -0.00912 -0.00906 2.07990 A21 1.98437 0.00076 0.00000 0.04099 0.04086 2.02523 A22 2.12842 0.00186 0.00000 0.01885 0.01569 2.14412 A23 2.03162 -0.00125 0.00000 -0.00488 -0.00612 2.02550 A24 2.02668 -0.00015 0.00000 0.03014 0.02893 2.05562 A25 1.80589 -0.00033 0.00000 -0.00595 -0.00958 1.79631 A26 1.61953 -0.00158 0.00000 -0.07552 -0.07322 1.54630 A27 1.76816 0.00138 0.00000 0.03388 0.03540 1.80356 A28 2.07114 0.00115 0.00000 0.03955 0.03839 2.10952 A29 2.08460 -0.00081 0.00000 -0.02417 -0.02347 2.06113 A30 1.99297 -0.00003 0.00000 0.01066 0.01067 2.00364 D1 1.17401 -0.00166 0.00000 0.09257 0.09050 1.26451 D2 -1.60494 -0.00075 0.00000 -0.00746 -0.00742 -1.61236 D3 3.11764 -0.00045 0.00000 0.02140 0.01879 3.13644 D4 0.33869 0.00047 0.00000 -0.07862 -0.07913 0.25957 D5 -0.54310 -0.00133 0.00000 0.13418 0.13355 -0.40955 D6 2.96114 -0.00041 0.00000 0.03416 0.03563 2.99677 D7 -0.06477 0.00108 0.00000 -0.14167 -0.14122 -0.20599 D8 -2.16559 0.00042 0.00000 -0.15878 -0.15911 -2.32470 D9 2.10440 0.00063 0.00000 -0.15635 -0.15612 1.94828 D10 -2.25356 0.00069 0.00000 -0.14859 -0.14850 -2.40206 D11 1.92880 0.00003 0.00000 -0.16571 -0.16638 1.76242 D12 -0.08439 0.00024 0.00000 -0.16328 -0.16340 -0.24779 D13 2.01688 0.00070 0.00000 -0.14220 -0.14221 1.87467 D14 -0.08395 0.00004 0.00000 -0.15931 -0.16009 -0.24404 D15 -2.09714 0.00025 0.00000 -0.15688 -0.15710 -2.25424 D16 -1.14412 0.00174 0.00000 0.04888 0.04879 -1.09533 D17 -3.10563 0.00060 0.00000 0.04240 0.04275 -3.06288 D18 0.60039 0.00063 0.00000 -0.03583 -0.03722 0.56317 D19 1.63726 0.00054 0.00000 0.13772 0.13838 1.77565 D20 -0.32425 -0.00060 0.00000 0.13124 0.13234 -0.19190 D21 -2.90141 -0.00057 0.00000 0.05300 0.05238 -2.84903 D22 -0.01156 0.00018 0.00000 -0.14454 -0.14457 -0.15613 D23 2.11755 -0.00108 0.00000 -0.17475 -0.17467 1.94288 D24 -2.17076 -0.00001 0.00000 -0.13254 -0.13240 -2.30317 D25 2.17793 0.00029 0.00000 -0.13376 -0.13415 2.04378 D26 -1.97615 -0.00098 0.00000 -0.16397 -0.16425 -2.14040 D27 0.01872 0.00010 0.00000 -0.12176 -0.12198 -0.10326 D28 -2.08844 -0.00004 0.00000 -0.14283 -0.14337 -2.23181 D29 0.04066 -0.00131 0.00000 -0.17304 -0.17347 -0.13281 D30 2.03554 -0.00023 0.00000 -0.13083 -0.13120 1.90433 D31 1.13040 -0.00100 0.00000 0.07238 0.07018 1.20058 D32 -1.53535 -0.00199 0.00000 -0.03726 -0.03791 -1.57326 D33 -0.61218 -0.00100 0.00000 0.09118 0.09017 -0.52201 D34 3.00525 -0.00199 0.00000 -0.01847 -0.01792 2.98734 D35 3.03470 0.00141 0.00000 0.06738 0.06580 3.10050 D36 0.36895 0.00042 0.00000 -0.04226 -0.04228 0.32666 D37 -1.09481 0.00101 0.00000 0.06836 0.06831 -1.02650 D38 0.66516 -0.00067 0.00000 -0.01145 -0.01280 0.65236 D39 -3.04107 -0.00008 0.00000 0.04197 0.04235 -2.99872 D40 1.57219 0.00171 0.00000 0.16882 0.16920 1.74140 D41 -2.95102 0.00003 0.00000 0.08902 0.08809 -2.86293 D42 -0.37407 0.00062 0.00000 0.14243 0.14324 -0.23083 Item Value Threshold Converged? Maximum Force 0.002495 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.253620 0.001800 NO RMS Displacement 0.099725 0.001200 NO Predicted change in Energy=-1.160192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650414 2.715461 -0.053786 2 6 0 1.442889 1.575724 -0.027043 3 6 0 0.986078 0.363467 -0.527962 4 6 0 -0.756532 -0.092368 0.798174 5 6 0 -0.646161 0.888996 1.792334 6 6 0 -0.866554 2.239934 1.546518 7 1 0 0.984050 3.672402 0.335878 8 1 0 2.323246 1.593915 0.618223 9 1 0 -0.046502 0.621053 2.667760 10 1 0 -1.647950 2.562006 0.864018 11 1 0 -0.629320 2.949481 2.335842 12 1 0 -0.150565 2.776405 -0.785944 13 1 0 1.582919 -0.539482 -0.438105 14 1 0 0.300636 0.374682 -1.369311 15 1 0 -1.453060 0.060978 -0.021256 16 1 0 -0.533423 -1.126506 1.047521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388428 0.000000 3 C 2.422682 1.388943 0.000000 4 C 3.254110 2.881140 2.236764 0.000000 5 C 2.902626 2.854095 2.885161 1.401288 0.000000 6 C 2.255724 2.872420 3.355122 2.451887 1.390695 7 H 1.085766 2.176764 3.419836 4.173348 3.539237 8 H 2.123165 1.091663 2.148432 3.515816 3.269988 9 H 3.504147 3.223608 3.368266 2.123314 1.094419 10 H 2.479594 3.364524 3.702605 2.800832 2.159703 11 H 2.720809 3.429939 4.183103 3.410784 2.131029 12 H 1.086893 2.134633 2.679698 3.332639 3.233488 13 H 3.407627 2.159324 1.086099 2.683529 3.461821 14 H 2.707802 2.132821 1.085276 2.456366 3.340200 15 H 3.387025 3.268181 2.509511 1.086339 2.150770 16 H 4.168340 3.516041 2.647839 1.086919 2.151675 6 7 8 9 10 6 C 0.000000 7 H 2.634834 0.000000 8 H 3.384360 2.488628 0.000000 9 H 2.133177 3.976234 3.280666 0.000000 10 H 1.086331 2.905053 4.094876 3.096033 0.000000 11 H 1.087552 2.669350 3.674971 2.423101 1.831395 12 H 2.498163 1.829931 3.080537 4.072400 2.238415 13 H 4.202832 4.324079 2.493050 3.694355 4.664040 14 H 3.652883 3.774875 3.086709 4.059451 3.683630 15 H 2.747681 4.371434 4.125447 3.085919 2.660231 16 H 3.419487 5.083176 3.968066 2.432331 3.857585 11 12 13 14 15 11 H 0.000000 12 H 3.163022 0.000000 13 H 4.976107 3.757801 0.000000 14 H 4.606795 2.512403 1.829506 0.000000 15 H 3.818102 3.107215 3.122737 2.234079 0.000000 16 H 4.275820 4.329075 2.651525 2.964843 1.843403 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 -1.013906 1.273180 0.269630 2 6 0 -1.409455 0.141697 -0.431098 3 6 0 -1.232532 -1.133022 0.091351 4 6 0 0.991865 -1.289262 0.266749 5 6 0 1.430605 -0.139676 -0.403750 6 6 0 1.231060 1.144599 0.091076 7 1 0 -1.137685 2.278943 -0.120252 8 1 0 -1.625865 0.262264 -1.494281 9 1 0 1.614527 -0.249915 -1.476957 10 1 0 1.300702 1.348710 1.155785 11 1 0 1.480155 1.985620 -0.551889 12 1 0 -0.924976 1.211994 1.351149 13 1 0 -1.477479 -2.015690 -0.492179 14 1 0 -1.293600 -1.266363 1.166672 15 1 0 0.932793 -1.278684 1.351430 16 1 0 1.145603 -2.261977 -0.193233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450727 3.5095450 2.2705353 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6374448296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541251148 A.U. after 13 cycles Convg = 0.5054D-08 -V/T = 2.0103 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 -0.003170632 -0.001372781 0.003797532 2 6 0.005376847 0.009575269 -0.004825408 3 6 -0.005648305 -0.004084510 0.002545608 4 6 0.004150393 0.004895441 0.006740398 5 6 -0.000528124 -0.007088550 -0.005726614 6 6 0.000278096 -0.000038664 0.003344286 7 1 0.002991984 -0.000879772 -0.000543373 8 1 -0.001756803 -0.002523509 0.000971915 9 1 -0.001028800 0.001987018 -0.001598241 10 1 0.000589831 -0.001175213 -0.000634923 11 1 -0.001381210 0.001433302 -0.000886250 12 1 0.001055647 0.000790763 -0.000987522 13 1 0.001360775 0.000632753 -0.000410617 14 1 0.000108985 -0.000627324 -0.000718635 15 1 -0.000533338 -0.001242915 0.000227879 16 1 -0.001865346 -0.000281309 -0.001296034 ------------------------------------------------------------------- Cartesian Forces: Max 0.009575269 RMS 0.003077309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006478034 RMS 0.001277245 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08346 0.00220 0.00740 0.01024 0.01216 Eigenvalues --- 0.01715 0.01828 0.02546 0.03005 0.03667 Eigenvalues --- 0.03956 0.04349 0.04486 0.04785 0.04982 Eigenvalues --- 0.05138 0.05639 0.05807 0.05993 0.06507 Eigenvalues --- 0.06667 0.07847 0.08534 0.10284 0.12753 Eigenvalues --- 0.13185 0.15917 0.28792 0.30468 0.32139 Eigenvalues --- 0.34381 0.34504 0.34731 0.34912 0.35083 Eigenvalues --- 0.35152 0.35256 0.35342 0.38422 0.39561 Eigenvalues --- 0.39877 0.497171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D36 1 0.61758 -0.57108 -0.15881 -0.15190 -0.14915 R13 R1 D17 D39 A16 1 0.14069 0.13630 0.13296 -0.12365 -0.12067 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05103 0.13630 -0.00093 -0.08346 2 R2 -0.58451 -0.57108 0.00185 0.00220 3 R3 0.00405 -0.00257 -0.00137 0.00740 4 R4 0.00297 -0.00194 0.00002 0.01024 5 R5 -0.05342 -0.15190 0.00032 0.01216 6 R6 0.00000 0.00026 0.00042 0.01715 7 R7 0.58179 0.61758 0.00026 0.01828 8 R8 -0.00416 -0.00021 -0.00109 0.02546 9 R9 -0.00308 -0.00011 -0.00221 0.03005 10 R10 -0.05382 -0.15881 0.00071 0.03667 11 R11 -0.00307 0.00194 0.00061 0.03956 12 R12 -0.00415 -0.00008 -0.00084 0.04349 13 R13 0.05483 0.14069 0.00034 0.04486 14 R14 0.00002 0.00531 0.00004 0.04785 15 R15 0.00296 -0.00133 0.00114 0.04982 16 R16 0.00406 -0.00339 0.00006 0.05138 17 A1 0.10926 0.10031 -0.00045 0.05639 18 A2 -0.03757 -0.03017 0.00013 0.05807 19 A3 -0.00534 -0.01667 -0.00181 0.05993 20 A4 0.03951 -0.02002 0.00046 0.06507 21 A5 -0.00126 0.02517 -0.00160 0.06667 22 A6 -0.01598 0.00550 0.00191 0.07847 23 A7 0.01011 0.01829 -0.00220 0.08534 24 A8 -0.01321 -0.01481 0.00013 0.10284 25 A9 0.00289 -0.00944 -0.00391 0.12753 26 A10 -0.10462 -0.09013 0.00074 0.13185 27 A11 0.04033 0.03319 -0.00131 0.15917 28 A12 0.01294 0.04715 0.00139 0.28792 29 A13 -0.04061 -0.01945 -0.00116 0.30468 30 A14 -0.00549 -0.05107 -0.00022 0.32139 31 A15 0.01868 -0.00500 0.00021 0.34381 32 A16 -0.10968 -0.12067 0.00033 0.34504 33 A17 0.00122 -0.01866 0.00028 0.34731 34 A18 -0.04649 0.01300 0.00003 0.34912 35 A19 0.00933 0.03023 -0.00048 0.35083 36 A20 0.04440 0.02536 0.00006 0.35152 37 A21 0.01961 0.00475 -0.00021 0.35256 38 A22 -0.01025 0.01358 -0.00004 0.35342 39 A23 0.01098 -0.03050 0.00226 0.38422 40 A24 -0.00131 0.02959 0.00727 0.39561 41 A25 0.11115 0.09899 -0.00199 0.39877 42 A26 -0.00326 0.02708 -0.00547 0.49717 43 A27 0.04466 0.01301 0.000001000.00000 44 A28 -0.01272 -0.04465 0.000001000.00000 45 A29 -0.04412 -0.03373 0.000001000.00000 46 A30 -0.01927 0.00891 0.000001000.00000 47 D1 0.05099 0.04289 0.000001000.00000 48 D2 0.05159 0.06976 0.000001000.00000 49 D3 0.16573 0.07919 0.000001000.00000 50 D4 0.16634 0.10606 0.000001000.00000 51 D5 -0.00848 -0.03943 0.000001000.00000 52 D6 -0.00787 -0.01256 0.000001000.00000 53 D7 -0.00815 -0.01174 0.000001000.00000 54 D8 -0.00657 0.01645 0.000001000.00000 55 D9 0.01035 -0.00062 0.000001000.00000 56 D10 -0.01641 -0.00432 0.000001000.00000 57 D11 -0.01483 0.02387 0.000001000.00000 58 D12 0.00209 0.00680 0.000001000.00000 59 D13 -0.00236 -0.01251 0.000001000.00000 60 D14 -0.00078 0.01568 0.000001000.00000 61 D15 0.01614 -0.00139 0.000001000.00000 62 D16 0.06019 0.05754 0.000001000.00000 63 D17 0.16970 0.13296 0.000001000.00000 64 D18 -0.00196 -0.04040 0.000001000.00000 65 D19 0.05723 0.02941 0.000001000.00000 66 D20 0.16674 0.10483 0.000001000.00000 67 D21 -0.00492 -0.06853 0.000001000.00000 68 D22 0.00870 0.01362 0.000001000.00000 69 D23 0.00151 0.02099 0.000001000.00000 70 D24 0.01653 0.02349 0.000001000.00000 71 D25 -0.00908 0.00333 0.000001000.00000 72 D26 -0.01627 0.01070 0.000001000.00000 73 D27 -0.00126 0.01320 0.000001000.00000 74 D28 0.00614 -0.01445 0.000001000.00000 75 D29 -0.00105 -0.00708 0.000001000.00000 76 D30 0.01396 -0.00458 0.000001000.00000 77 D31 -0.05493 -0.05128 0.000001000.00000 78 D32 -0.05320 -0.09549 0.000001000.00000 79 D33 0.00629 0.03361 0.000001000.00000 80 D34 0.00803 -0.01060 0.000001000.00000 81 D35 -0.16586 -0.10494 0.000001000.00000 82 D36 -0.16413 -0.14915 0.000001000.00000 83 D37 -0.05294 -0.05666 0.000001000.00000 84 D38 0.00898 0.02466 0.000001000.00000 85 D39 -0.16213 -0.12365 0.000001000.00000 86 D40 -0.05233 -0.02362 0.000001000.00000 87 D41 0.00959 0.05770 0.000001000.00000 88 D42 -0.16152 -0.09061 0.000001000.00000 RFO step: Lambda0=1.037386208D-05 Lambda=-1.88045526D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06641162 RMS(Int)= 0.00180513 Iteration 2 RMS(Cart)= 0.00225465 RMS(Int)= 0.00051761 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00051761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 -0.00207 0.00000 0.00042 0.00055 2.62430 R2 4.26270 0.00112 0.00000 -0.05259 -0.05257 4.21013 R3 2.05180 -0.00005 0.00000 0.00065 0.00065 2.05245 R4 2.05393 -0.00007 0.00000 -0.00092 -0.00092 2.05301 R5 2.62472 0.00424 0.00000 0.01490 0.01474 2.63946 R6 2.06294 -0.00089 0.00000 0.00027 0.00027 2.06321 R7 4.22687 -0.00060 0.00000 -0.05254 -0.05258 4.17429 R8 2.05243 0.00018 0.00000 0.00100 0.00100 2.05343 R9 2.05087 0.00048 0.00000 0.00218 0.00218 2.05305 R10 2.64805 -0.00648 0.00000 -0.01937 -0.01921 2.62884 R11 2.05288 -0.00001 0.00000 0.00048 0.00048 2.05337 R12 2.05398 -0.00041 0.00000 -0.00067 -0.00067 2.05331 R13 2.62803 0.00102 0.00000 0.00556 0.00547 2.63350 R14 2.06815 -0.00233 0.00000 -0.00305 -0.00305 2.06510 R15 2.05287 -0.00038 0.00000 0.00012 0.00012 2.05299 R16 2.05518 -0.00001 0.00000 -0.00106 -0.00106 2.05411 A1 1.76922 -0.00017 0.00000 0.01611 0.01476 1.78398 A2 2.14264 -0.00138 0.00000 -0.01968 -0.02008 2.12256 A3 2.07103 -0.00006 0.00000 -0.00351 -0.00366 2.06737 A4 1.70907 0.00229 0.00000 0.02355 0.02471 1.73378 A5 1.56492 0.00014 0.00000 0.00666 0.00685 1.57177 A6 2.00290 0.00062 0.00000 0.00565 0.00515 2.00805 A7 2.11975 0.00031 0.00000 -0.00807 -0.00898 2.11076 A8 2.04654 0.00187 0.00000 0.02455 0.02476 2.07130 A9 2.08627 -0.00258 0.00000 -0.02242 -0.02215 2.06412 A10 1.79290 0.00039 0.00000 0.00851 0.00651 1.79941 A11 2.11185 -0.00116 0.00000 -0.00965 -0.00928 2.10257 A12 2.06950 0.00065 0.00000 -0.00072 -0.00111 2.06839 A13 1.78201 0.00062 0.00000 -0.01362 -0.01275 1.76926 A14 1.54047 0.00026 0.00000 0.03300 0.03352 1.57399 A15 2.00402 -0.00001 0.00000 -0.00138 -0.00147 2.00255 A16 1.78907 0.00024 0.00000 0.00783 0.00633 1.79540 A17 1.59434 -0.00010 0.00000 0.01089 0.01095 1.60529 A18 1.74161 0.00063 0.00000 -0.00646 -0.00556 1.73605 A19 2.07921 -0.00009 0.00000 0.00505 0.00515 2.08436 A20 2.07990 0.00072 0.00000 0.00973 0.00986 2.08976 A21 2.02523 -0.00105 0.00000 -0.02130 -0.02137 2.00386 A22 2.14412 0.00221 0.00000 0.00435 0.00344 2.14755 A23 2.02550 0.00057 0.00000 0.01316 0.01357 2.03907 A24 2.05562 -0.00266 0.00000 -0.02134 -0.02106 2.03456 A25 1.79631 -0.00008 0.00000 0.00111 -0.00072 1.79558 A26 1.54630 0.00002 0.00000 0.00553 0.00619 1.55250 A27 1.80356 -0.00040 0.00000 -0.02419 -0.02340 1.78015 A28 2.10952 -0.00053 0.00000 -0.00781 -0.00787 2.10165 A29 2.06113 0.00095 0.00000 0.02144 0.02184 2.08297 A30 2.00364 -0.00027 0.00000 -0.00654 -0.00672 1.99692 D1 1.26451 -0.00240 0.00000 -0.05501 -0.05587 1.20864 D2 -1.61236 -0.00033 0.00000 -0.02662 -0.02671 -1.63907 D3 3.13644 -0.00020 0.00000 -0.02160 -0.02259 3.11384 D4 0.25957 0.00186 0.00000 0.00679 0.00656 0.26613 D5 -0.40955 -0.00245 0.00000 -0.07107 -0.07132 -0.48087 D6 2.99677 -0.00039 0.00000 -0.04269 -0.04216 2.95460 D7 -0.20599 -0.00011 0.00000 0.09624 0.09618 -0.10980 D8 -2.32470 0.00044 0.00000 0.10277 0.10281 -2.22189 D9 1.94828 0.00074 0.00000 0.11018 0.11014 2.05843 D10 -2.40206 0.00062 0.00000 0.10395 0.10379 -2.29827 D11 1.76242 0.00117 0.00000 0.11048 0.11041 1.87283 D12 -0.24779 0.00148 0.00000 0.11789 0.11775 -0.13004 D13 1.87467 -0.00016 0.00000 0.09586 0.09573 1.97040 D14 -0.24404 0.00039 0.00000 0.10239 0.10236 -0.14168 D15 -2.25424 0.00070 0.00000 0.10980 0.10969 -2.14455 D16 -1.09533 0.00034 0.00000 -0.04113 -0.04088 -1.13622 D17 -3.06288 -0.00015 0.00000 -0.02541 -0.02503 -3.08791 D18 0.56317 0.00104 0.00000 0.00215 0.00190 0.56507 D19 1.77565 -0.00110 0.00000 -0.06314 -0.06297 1.71267 D20 -0.19190 -0.00159 0.00000 -0.04742 -0.04711 -0.23902 D21 -2.84903 -0.00040 0.00000 -0.01987 -0.02019 -2.86923 D22 -0.15613 0.00093 0.00000 0.10185 0.10182 -0.05431 D23 1.94288 0.00085 0.00000 0.11126 0.11127 2.05414 D24 -2.30317 -0.00017 0.00000 0.09101 0.09103 -2.21214 D25 2.04378 0.00008 0.00000 0.08884 0.08877 2.13255 D26 -2.14040 0.00000 0.00000 0.09825 0.09822 -2.04218 D27 -0.10326 -0.00102 0.00000 0.07800 0.07798 -0.02528 D28 -2.23181 0.00017 0.00000 0.09387 0.09368 -2.13813 D29 -0.13281 0.00009 0.00000 0.10327 0.10313 -0.02967 D30 1.90433 -0.00093 0.00000 0.08302 0.08290 1.98723 D31 1.20058 -0.00080 0.00000 -0.04041 -0.04130 1.15928 D32 -1.57326 -0.00058 0.00000 -0.02436 -0.02475 -1.59801 D33 -0.52201 -0.00080 0.00000 -0.05958 -0.05981 -0.58182 D34 2.98734 -0.00057 0.00000 -0.04352 -0.04325 2.94408 D35 3.10050 0.00043 0.00000 -0.03895 -0.03960 3.06090 D36 0.32666 0.00066 0.00000 -0.02290 -0.02305 0.30361 D37 -1.02650 -0.00067 0.00000 -0.05440 -0.05421 -1.08071 D38 0.65236 -0.00085 0.00000 -0.04938 -0.04956 0.60280 D39 -2.99872 -0.00058 0.00000 -0.03561 -0.03516 -3.03388 D40 1.74140 -0.00024 0.00000 -0.06381 -0.06390 1.67750 D41 -2.86293 -0.00043 0.00000 -0.05879 -0.05925 -2.92218 D42 -0.23083 -0.00015 0.00000 -0.04502 -0.04486 -0.27568 Item Value Threshold Converged? Maximum Force 0.006478 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.178349 0.001800 NO RMS Displacement 0.066303 0.001200 NO Predicted change in Energy=-1.173394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673640 2.727349 -0.004373 2 6 0 1.440388 1.569605 -0.020716 3 6 0 0.933000 0.379677 -0.547513 4 6 0 -0.721754 -0.112429 0.830539 5 6 0 -0.638303 0.894352 1.786910 6 6 0 -0.891296 2.235054 1.503003 7 1 0 1.047739 3.651956 0.425497 8 1 0 2.322885 1.516575 0.619929 9 1 0 -0.024863 0.688484 2.667555 10 1 0 -1.650052 2.509538 0.775539 11 1 0 -0.711049 2.984981 2.268946 12 1 0 -0.094250 2.850340 -0.762986 13 1 0 1.520653 -0.533626 -0.511432 14 1 0 0.231486 0.436509 -1.375146 15 1 0 -1.457736 -0.033400 0.035068 16 1 0 -0.440326 -1.128816 1.092041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388719 0.000000 3 C 2.423599 1.396741 0.000000 4 C 3.272391 2.868576 2.208938 0.000000 5 C 2.879195 2.836270 2.860667 1.391121 0.000000 6 C 2.227905 2.863789 3.312869 2.447781 1.393590 7 H 1.086111 2.165517 3.415805 4.179205 3.507215 8 H 2.139097 1.091806 2.141785 3.459456 3.243091 9 H 3.432795 3.185927 3.368906 2.121732 1.092806 10 H 2.460741 3.326907 3.599852 2.781990 2.157622 11 H 2.674270 3.445943 4.174081 3.415124 2.146714 12 H 1.086404 2.132220 2.684371 3.422146 3.259425 13 H 3.407125 2.161209 1.086628 2.647014 3.461588 14 H 2.706005 2.140054 1.086429 2.464761 3.311307 15 H 3.487987 3.312379 2.495126 1.086595 2.145028 16 H 4.160896 3.472288 2.617196 1.086567 2.148313 6 7 8 9 10 6 C 0.000000 7 H 2.632201 0.000000 8 H 3.409837 2.494725 0.000000 9 H 2.121030 3.867747 3.223418 0.000000 10 H 1.086396 2.950547 4.098099 3.088236 0.000000 11 H 1.086990 2.633722 3.752363 2.429741 1.827029 12 H 2.479630 1.832817 3.087706 4.055496 2.214436 13 H 4.188203 4.315157 2.475253 3.740071 4.579357 14 H 3.574793 3.774611 3.085583 4.058650 3.530309 15 H 2.760719 4.473442 4.127660 3.082893 2.655525 16 H 3.418756 5.051178 3.854390 2.440786 3.847237 11 12 13 14 15 11 H 0.000000 12 H 3.096963 0.000000 13 H 5.009151 3.757981 0.000000 14 H 4.545601 2.511459 1.830059 0.000000 15 H 3.828625 3.288151 3.069152 2.250109 0.000000 16 H 4.287391 4.403928 2.602079 2.998097 1.830916 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 -1.068994 1.237919 0.222688 2 6 0 -1.411116 0.061730 -0.431586 3 6 0 -1.150228 -1.183094 0.145679 4 6 0 1.056603 -1.250117 0.215057 5 6 0 1.422401 -0.060713 -0.406814 6 6 0 1.156858 1.194380 0.137538 7 1 0 -1.243562 2.211039 -0.226979 8 1 0 -1.626153 0.100732 -1.501296 9 1 0 1.590983 -0.099829 -1.485831 10 1 0 1.181037 1.343599 1.213365 11 1 0 1.378127 2.085210 -0.444707 12 1 0 -1.028614 1.233369 1.308332 13 1 0 -1.375523 -2.098861 -0.394112 14 1 0 -1.190403 -1.271577 1.227754 15 1 0 1.058252 -1.307666 1.300126 16 1 0 1.222714 -2.196642 -0.292019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430132 3.5683825 2.2884779 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2405605334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542369159 A.U. after 12 cycles Convg = 0.9435D-08 -V/T = 2.0102 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 0.000135561 -0.000625013 0.003360987 2 6 0.002425251 0.000494877 -0.007977076 3 6 -0.001450747 0.000635176 0.003687678 4 6 0.002714792 -0.001627062 -0.001713352 5 6 -0.000837133 0.003772749 0.002395567 6 6 -0.000359584 -0.001791721 0.001117700 7 1 0.001664370 -0.000255815 -0.000804863 8 1 -0.002240356 -0.000060422 0.001144338 9 1 -0.000572061 0.000053599 -0.000851640 10 1 -0.000534344 -0.001297284 0.000153366 11 1 -0.000738168 -0.000016860 0.000189871 12 1 0.000577049 0.000872803 -0.000401147 13 1 0.000885324 0.000573162 -0.000531180 14 1 0.000137553 -0.000457051 -0.000122843 15 1 -0.000007424 0.000114736 -0.000244825 16 1 -0.001800084 -0.000385874 0.000597420 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977076 RMS 0.001802455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002620938 RMS 0.000774189 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08301 0.00115 0.00888 0.01037 0.01476 Eigenvalues --- 0.01723 0.01822 0.02570 0.02999 0.03666 Eigenvalues --- 0.03964 0.04351 0.04474 0.04784 0.05009 Eigenvalues --- 0.05125 0.05634 0.05811 0.06018 0.06491 Eigenvalues --- 0.06656 0.07874 0.08564 0.10221 0.12862 Eigenvalues --- 0.13245 0.15880 0.28754 0.30481 0.32144 Eigenvalues --- 0.34381 0.34504 0.34731 0.34912 0.35084 Eigenvalues --- 0.35153 0.35257 0.35342 0.38466 0.39713 Eigenvalues --- 0.39958 0.496641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60821 -0.58260 -0.15547 -0.15305 0.14053 R1 D17 D36 D4 A16 1 0.13724 0.13491 -0.12651 0.12351 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05168 0.13724 -0.00181 -0.08301 2 R2 -0.58441 -0.58260 0.00126 0.00115 3 R3 0.00406 -0.00244 -0.00037 0.00888 4 R4 0.00298 -0.00160 0.00032 0.01037 5 R5 -0.05282 -0.15305 0.00045 0.01476 6 R6 0.00000 -0.00032 0.00019 0.01723 7 R7 0.58186 0.60821 -0.00050 0.01822 8 R8 -0.00414 -0.00018 0.00125 0.02570 9 R9 -0.00305 0.00003 -0.00037 0.02999 10 R10 -0.05392 -0.15547 -0.00079 0.03666 11 R11 -0.00305 0.00225 -0.00012 0.03964 12 R12 -0.00414 0.00019 0.00015 0.04351 13 R13 0.05428 0.14053 0.00043 0.04474 14 R14 0.00001 0.00540 -0.00025 0.04784 15 R15 0.00297 -0.00111 -0.00027 0.05009 16 R16 0.00407 -0.00314 -0.00001 0.05125 17 A1 0.10953 0.10148 0.00060 0.05634 18 A2 -0.03993 -0.03131 -0.00016 0.05811 19 A3 -0.00935 -0.02108 0.00046 0.06018 20 A4 0.04043 -0.01851 -0.00053 0.06491 21 A5 0.00020 0.03061 -0.00073 0.06656 22 A6 -0.01787 0.00249 -0.00038 0.07874 23 A7 0.00405 0.01072 0.00065 0.08564 24 A8 -0.00988 -0.01589 0.00000 0.10221 25 A9 0.00562 -0.00495 -0.00106 0.12862 26 A10 -0.10627 -0.08988 0.00066 0.13245 27 A11 0.04216 0.03602 -0.00099 0.15880 28 A12 0.01422 0.04699 0.00195 0.28754 29 A13 -0.04166 -0.01667 0.00150 0.30481 30 A14 -0.00403 -0.05139 -0.00002 0.32144 31 A15 0.02007 -0.00520 0.00001 0.34381 32 A16 -0.10941 -0.11930 0.00021 0.34504 33 A17 0.00128 -0.01679 0.00001 0.34731 34 A18 -0.04485 0.01808 -0.00007 0.34912 35 A19 0.01242 0.03298 0.00008 0.35084 36 A20 0.04300 0.02070 -0.00017 0.35153 37 A21 0.01983 0.00527 -0.00005 0.35257 38 A22 -0.00411 0.01657 -0.00028 0.35342 39 A23 0.00814 -0.03664 -0.00019 0.38466 40 A24 -0.00442 0.02779 -0.00082 0.39713 41 A25 0.11065 0.10172 0.00361 0.39958 42 A26 -0.00287 0.03355 -0.00447 0.49664 43 A27 0.04339 0.01312 0.000001000.00000 44 A28 -0.01095 -0.04465 0.000001000.00000 45 A29 -0.04371 -0.03597 0.000001000.00000 46 A30 -0.01866 0.00917 0.000001000.00000 47 D1 0.05283 0.04673 0.000001000.00000 48 D2 0.05274 0.08685 0.000001000.00000 49 D3 0.16550 0.08339 0.000001000.00000 50 D4 0.16541 0.12351 0.000001000.00000 51 D5 -0.00736 -0.04119 0.000001000.00000 52 D6 -0.00745 -0.00107 0.000001000.00000 53 D7 -0.00314 -0.01843 0.000001000.00000 54 D8 -0.00394 0.00727 0.000001000.00000 55 D9 0.01245 -0.01072 0.000001000.00000 56 D10 -0.01428 -0.01352 0.000001000.00000 57 D11 -0.01509 0.01219 0.000001000.00000 58 D12 0.00131 -0.00580 0.000001000.00000 59 D13 0.00064 -0.02017 0.000001000.00000 60 D14 -0.00016 0.00554 0.000001000.00000 61 D15 0.01624 -0.01245 0.000001000.00000 62 D16 0.05894 0.06612 0.000001000.00000 63 D17 0.16809 0.13491 0.000001000.00000 64 D18 -0.00293 -0.03205 0.000001000.00000 65 D19 0.05649 0.02435 0.000001000.00000 66 D20 0.16564 0.09314 0.000001000.00000 67 D21 -0.00538 -0.07382 0.000001000.00000 68 D22 0.00493 -0.00254 0.000001000.00000 69 D23 -0.00108 0.00593 0.000001000.00000 70 D24 0.01413 0.01006 0.000001000.00000 71 D25 -0.00994 -0.00678 0.000001000.00000 72 D26 -0.01595 0.00169 0.000001000.00000 73 D27 -0.00075 0.00582 0.000001000.00000 74 D28 0.00561 -0.02527 0.000001000.00000 75 D29 -0.00040 -0.01680 0.000001000.00000 76 D30 0.01481 -0.01266 0.000001000.00000 77 D31 -0.05545 -0.04820 0.000001000.00000 78 D32 -0.05350 -0.07644 0.000001000.00000 79 D33 0.00586 0.03397 0.000001000.00000 80 D34 0.00781 0.00573 0.000001000.00000 81 D35 -0.16655 -0.09826 0.000001000.00000 82 D36 -0.16460 -0.12651 0.000001000.00000 83 D37 -0.05295 -0.04799 0.000001000.00000 84 D38 0.00860 0.04165 0.000001000.00000 85 D39 -0.16336 -0.11826 0.000001000.00000 86 D40 -0.05235 -0.03290 0.000001000.00000 87 D41 0.00921 0.05674 0.000001000.00000 88 D42 -0.16275 -0.10317 0.000001000.00000 RFO step: Lambda0=3.941905277D-05 Lambda=-1.01759269D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07174866 RMS(Int)= 0.00212978 Iteration 2 RMS(Cart)= 0.00275352 RMS(Int)= 0.00070185 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00070185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62430 -0.00085 0.00000 0.00805 0.00814 2.63244 R2 4.21013 0.00262 0.00000 -0.02692 -0.02694 4.18319 R3 2.05245 0.00004 0.00000 0.00061 0.00061 2.05307 R4 2.05301 -0.00003 0.00000 -0.00041 -0.00041 2.05260 R5 2.63946 -0.00132 0.00000 -0.01847 -0.01863 2.62083 R6 2.06321 -0.00114 0.00000 -0.00364 -0.00364 2.05958 R7 4.17429 0.00025 0.00000 -0.00108 -0.00105 4.17324 R8 2.05343 -0.00002 0.00000 -0.00077 -0.00077 2.05266 R9 2.05305 -0.00002 0.00000 0.00012 0.00012 2.05317 R10 2.62884 0.00207 0.00000 0.01621 0.01637 2.64521 R11 2.05337 0.00019 0.00000 0.00026 0.00026 2.05363 R12 2.05331 0.00004 0.00000 0.00115 0.00115 2.05446 R13 2.63350 -0.00226 0.00000 -0.00712 -0.00723 2.62628 R14 2.06510 -0.00102 0.00000 0.00196 0.00196 2.06707 R15 2.05299 -0.00006 0.00000 0.00040 0.00040 2.05339 R16 2.05411 0.00000 0.00000 -0.00055 -0.00055 2.05356 A1 1.78398 0.00028 0.00000 0.00881 0.00657 1.79055 A2 2.12256 -0.00044 0.00000 -0.02133 -0.02144 2.10113 A3 2.06737 -0.00031 0.00000 0.01233 0.01245 2.07982 A4 1.73378 0.00129 0.00000 0.03558 0.03702 1.77081 A5 1.57177 -0.00002 0.00000 -0.01528 -0.01477 1.55700 A6 2.00805 0.00007 0.00000 -0.00358 -0.00369 2.00435 A7 2.11076 0.00118 0.00000 0.00254 0.00126 2.11203 A8 2.07130 -0.00117 0.00000 -0.01919 -0.01868 2.05262 A9 2.06412 -0.00036 0.00000 0.01142 0.01181 2.07593 A10 1.79941 0.00075 0.00000 -0.00597 -0.00815 1.79126 A11 2.10257 -0.00067 0.00000 0.01390 0.01415 2.11672 A12 2.06839 0.00020 0.00000 -0.00531 -0.00534 2.06306 A13 1.76926 0.00070 0.00000 -0.02973 -0.02852 1.74075 A14 1.57399 -0.00051 0.00000 0.02448 0.02503 1.59902 A15 2.00255 0.00001 0.00000 -0.00297 -0.00293 1.99962 A16 1.79540 0.00001 0.00000 0.00880 0.00704 1.80244 A17 1.60529 -0.00046 0.00000 -0.04830 -0.04781 1.55748 A18 1.73605 0.00140 0.00000 0.05494 0.05644 1.79249 A19 2.08436 0.00007 0.00000 0.02096 0.02106 2.10542 A20 2.08976 -0.00036 0.00000 -0.02535 -0.02582 2.06394 A21 2.00386 -0.00016 0.00000 -0.00300 -0.00234 2.00152 A22 2.14755 0.00071 0.00000 -0.01471 -0.01579 2.13176 A23 2.03907 -0.00064 0.00000 -0.01337 -0.01280 2.02627 A24 2.03456 -0.00009 0.00000 0.02668 0.02696 2.06152 A25 1.79558 -0.00007 0.00000 0.00737 0.00507 1.80065 A26 1.55250 0.00017 0.00000 0.05198 0.05332 1.60582 A27 1.78015 0.00081 0.00000 -0.00974 -0.00864 1.77152 A28 2.10165 -0.00017 0.00000 -0.04016 -0.04081 2.06085 A29 2.08297 -0.00049 0.00000 0.00851 0.00877 2.09174 A30 1.99692 0.00026 0.00000 0.00780 0.00718 2.00409 D1 1.20864 -0.00146 0.00000 -0.04852 -0.04914 1.15950 D2 -1.63907 0.00000 0.00000 -0.03009 -0.03031 -1.66938 D3 3.11384 0.00018 0.00000 -0.00691 -0.00780 3.10604 D4 0.26613 0.00163 0.00000 0.01152 0.01103 0.27716 D5 -0.48087 -0.00151 0.00000 -0.03914 -0.03911 -0.51998 D6 2.95460 -0.00006 0.00000 -0.02070 -0.02028 2.93432 D7 -0.10980 0.00079 0.00000 0.12193 0.12211 0.01231 D8 -2.22189 0.00093 0.00000 0.14924 0.14916 -2.07273 D9 2.05843 0.00056 0.00000 0.13027 0.13023 2.18866 D10 -2.29827 0.00067 0.00000 0.12830 0.12827 -2.17000 D11 1.87283 0.00081 0.00000 0.15561 0.15531 2.02814 D12 -0.13004 0.00044 0.00000 0.13664 0.13639 0.00635 D13 1.97040 0.00049 0.00000 0.13191 0.13204 2.10244 D14 -0.14168 0.00064 0.00000 0.15922 0.15908 0.01740 D15 -2.14455 0.00027 0.00000 0.14026 0.14016 -2.00439 D16 -1.13622 0.00123 0.00000 -0.05481 -0.05405 -1.19027 D17 -3.08791 0.00013 0.00000 -0.01983 -0.01896 -3.10686 D18 0.56507 0.00112 0.00000 -0.03104 -0.03093 0.53413 D19 1.71267 -0.00035 0.00000 -0.07818 -0.07814 1.63453 D20 -0.23902 -0.00145 0.00000 -0.04320 -0.04304 -0.28206 D21 -2.86923 -0.00046 0.00000 -0.05441 -0.05502 -2.92425 D22 -0.05431 0.00004 0.00000 0.10905 0.10892 0.05461 D23 2.05414 -0.00002 0.00000 0.11858 0.11859 2.17273 D24 -2.21214 -0.00011 0.00000 0.11227 0.11148 -2.10065 D25 2.13255 -0.00010 0.00000 0.10926 0.10952 2.24207 D26 -2.04218 -0.00016 0.00000 0.11879 0.11919 -1.92299 D27 -0.02528 -0.00025 0.00000 0.11248 0.11208 0.08681 D28 -2.13813 -0.00013 0.00000 0.10877 0.10887 -2.02926 D29 -0.02967 -0.00019 0.00000 0.11830 0.11853 0.08886 D30 1.98723 -0.00029 0.00000 0.11199 0.11143 2.09866 D31 1.15928 -0.00059 0.00000 -0.05320 -0.05410 1.10518 D32 -1.59801 -0.00051 0.00000 -0.05484 -0.05528 -1.65328 D33 -0.58182 -0.00008 0.00000 -0.00779 -0.00789 -0.58971 D34 2.94408 0.00001 0.00000 -0.00944 -0.00907 2.93502 D35 3.06090 0.00098 0.00000 0.00939 0.00838 3.06928 D36 0.30361 0.00106 0.00000 0.00775 0.00720 0.31082 D37 -1.08071 0.00063 0.00000 -0.05418 -0.05344 -1.13414 D38 0.60280 0.00073 0.00000 0.00067 0.00021 0.60301 D39 -3.03388 -0.00009 0.00000 -0.05125 -0.05043 -3.08432 D40 1.67750 0.00044 0.00000 -0.06065 -0.06052 1.61697 D41 -2.92218 0.00054 0.00000 -0.00580 -0.00688 -2.92906 D42 -0.27568 -0.00029 0.00000 -0.05773 -0.05752 -0.33320 Item Value Threshold Converged? Maximum Force 0.002621 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.190890 0.001800 NO RMS Displacement 0.071665 0.001200 NO Predicted change in Energy=-6.697737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710427 2.736591 0.034417 2 6 0 1.439756 1.551435 -0.028891 3 6 0 0.892286 0.404341 -0.583772 4 6 0 -0.684053 -0.129409 0.867859 5 6 0 -0.629529 0.913847 1.799544 6 6 0 -0.911463 2.229907 1.453211 7 1 0 1.137082 3.620159 0.500910 8 1 0 2.311667 1.459780 0.618574 9 1 0 -0.016306 0.734503 2.687403 10 1 0 -1.676173 2.408523 0.702194 11 1 0 -0.805956 3.018450 2.193469 12 1 0 -0.038367 2.938589 -0.726051 13 1 0 1.445167 -0.530369 -0.606564 14 1 0 0.162823 0.517298 -1.381008 15 1 0 -1.411987 -0.113822 0.061102 16 1 0 -0.385212 -1.123678 1.190463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393027 0.000000 3 C 2.419633 1.386882 0.000000 4 C 3.294413 2.853062 2.208385 0.000000 5 C 2.869416 2.834014 2.873276 1.399783 0.000000 6 C 2.213647 2.860976 3.276508 2.441459 1.389765 7 H 1.086436 2.156831 3.402639 4.184548 3.483028 8 H 2.129661 1.089881 2.138745 3.400294 3.216110 9 H 3.402180 3.188376 3.411030 2.122020 1.093846 10 H 2.499882 3.313321 3.502490 2.729990 2.129248 11 H 2.653369 3.483423 4.175004 3.417765 2.148407 12 H 1.086189 2.143613 2.703474 3.517111 3.290544 13 H 3.409359 2.160473 1.086222 2.620738 3.489911 14 H 2.688599 2.127962 1.086490 2.488540 3.301664 15 H 3.553900 3.303576 2.448270 1.086733 2.165762 16 H 4.175949 3.460284 2.667349 1.087175 2.140603 6 7 8 9 10 6 C 0.000000 7 H 2.652586 0.000000 8 H 3.417350 2.461855 0.000000 9 H 2.135596 3.799745 3.197739 0.000000 10 H 1.086605 3.069687 4.099996 3.081972 0.000000 11 H 1.086698 2.646168 3.824829 2.466562 1.831172 12 H 2.452287 1.830752 3.085053 4.063268 2.236797 13 H 4.173188 4.306773 2.492484 3.819164 4.482487 14 H 3.481368 3.757465 3.082877 4.078141 3.361305 15 H 2.771562 4.542444 4.080759 3.092739 2.615916 16 H 3.404778 5.029598 3.778157 2.414489 3.792286 11 12 13 14 15 11 H 0.000000 12 H 3.019796 0.000000 13 H 5.049936 3.774760 0.000000 14 H 4.468913 2.516366 1.828052 0.000000 15 H 3.837367 3.438553 2.963548 2.226661 0.000000 16 H 4.282554 4.505035 2.632795 3.099292 1.830173 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 -1.126771 1.202021 0.167391 2 6 0 -1.408247 -0.022724 -0.433689 3 6 0 -1.093333 -1.217203 0.196781 4 6 0 1.114827 -1.212185 0.165677 5 6 0 1.425279 0.024824 -0.411228 6 6 0 1.086547 1.228941 0.194421 7 1 0 -1.347647 2.131620 -0.349718 8 1 0 -1.597992 -0.026840 -1.506917 9 1 0 1.599336 0.021993 -1.491133 10 1 0 1.110729 1.280229 1.279545 11 1 0 1.298007 2.167140 -0.311525 12 1 0 -1.125874 1.271901 1.251330 13 1 0 -1.281629 -2.174107 -0.281505 14 1 0 -1.108635 -1.244208 1.282828 15 1 0 1.115840 -1.335459 1.245395 16 1 0 1.348064 -2.114319 -0.394416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4562286 3.5761589 2.2958529 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4553916786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542419966 A.U. after 12 cycles Convg = 0.9450D-08 -V/T = 2.0102 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 -0.000771404 -0.000984900 0.003002167 2 6 0.002185943 0.007367239 -0.005249492 3 6 -0.001350067 -0.005289659 0.001680293 4 6 0.001474474 0.002271568 0.004312339 5 6 -0.000196896 -0.006660659 -0.003484636 6 6 -0.000958631 0.000438324 0.002275479 7 1 0.000405012 0.000057719 -0.000210586 8 1 -0.000471087 -0.001382163 0.000829219 9 1 -0.001530904 0.001658571 -0.000976687 10 1 0.000704010 0.001497993 -0.000870942 11 1 -0.000305821 0.000332520 -0.000078600 12 1 0.001126328 0.000419526 -0.001015948 13 1 0.001619822 0.000718793 -0.000360249 14 1 -0.000405551 -0.000618316 -0.000007202 15 1 -0.001186854 0.000895060 0.001688527 16 1 -0.000338375 -0.000721617 -0.001533683 ------------------------------------------------------------------- Cartesian Forces: Max 0.007367239 RMS 0.002262521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004028827 RMS 0.001065503 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08278 0.00045 0.00815 0.01045 0.01345 Eigenvalues --- 0.01730 0.01830 0.02801 0.03056 0.03756 Eigenvalues --- 0.04005 0.04334 0.04464 0.04784 0.05006 Eigenvalues --- 0.05098 0.05632 0.05815 0.06075 0.06527 Eigenvalues --- 0.06672 0.07910 0.08602 0.10165 0.12854 Eigenvalues --- 0.13293 0.15848 0.28728 0.30474 0.32150 Eigenvalues --- 0.34381 0.34505 0.34731 0.34912 0.35084 Eigenvalues --- 0.35154 0.35258 0.35343 0.38440 0.39694 Eigenvalues --- 0.40031 0.495951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60337 -0.58835 -0.15621 -0.15156 0.14203 R1 D17 D4 D36 D39 1 0.13711 0.13448 0.12747 -0.12157 -0.11717 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05228 0.13711 0.00022 -0.08278 2 R2 -0.58323 -0.58835 0.00051 0.00045 3 R3 0.00410 -0.00232 0.00064 0.00815 4 R4 0.00301 -0.00151 -0.00033 0.01045 5 R5 -0.05226 -0.15156 -0.00092 0.01345 6 R6 0.00000 -0.00014 -0.00042 0.01730 7 R7 0.58302 0.60337 0.00020 0.01830 8 R8 -0.00410 -0.00006 -0.00214 0.02801 9 R9 -0.00302 0.00028 -0.00110 0.03056 10 R10 -0.05407 -0.15621 0.00140 0.03756 11 R11 -0.00302 0.00215 0.00132 0.04005 12 R12 -0.00410 0.00029 0.00013 0.04334 13 R13 0.05414 0.14203 0.00016 0.04464 14 R14 0.00000 0.00475 -0.00009 0.04784 15 R15 0.00301 -0.00083 0.00085 0.05006 16 R16 0.00410 -0.00303 0.00067 0.05098 17 A1 0.10721 0.10241 -0.00053 0.05632 18 A2 -0.04188 -0.03333 -0.00016 0.05815 19 A3 -0.01119 -0.02324 -0.00202 0.06075 20 A4 0.04170 -0.01657 0.00114 0.06527 21 A5 0.00211 0.03281 0.00090 0.06672 22 A6 -0.01885 0.00069 -0.00190 0.07910 23 A7 -0.00096 0.00514 -0.00222 0.08602 24 A8 -0.00721 -0.01257 -0.00023 0.10165 25 A9 0.00815 -0.00511 0.00079 0.12854 26 A10 -0.10861 -0.08986 -0.00123 0.13293 27 A11 0.04106 0.03460 -0.00057 0.15848 28 A12 0.01360 0.04546 0.00289 0.28728 29 A13 -0.04077 -0.01365 -0.00083 0.30474 30 A14 -0.00202 -0.05042 0.00080 0.32150 31 A15 0.01979 -0.00631 -0.00023 0.34381 32 A16 -0.10915 -0.11688 -0.00039 0.34505 33 A17 0.00147 -0.01371 -0.00011 0.34731 34 A18 -0.04510 0.01565 0.00003 0.34912 35 A19 0.01156 0.03046 -0.00022 0.35084 36 A20 0.04595 0.02408 0.00015 0.35154 37 A21 0.01970 0.00516 -0.00008 0.35258 38 A22 0.00090 0.02225 0.00026 0.35343 39 A23 0.00578 -0.03778 0.00312 0.38440 40 A24 -0.00671 0.02177 0.00627 0.39694 41 A25 0.11120 0.10410 0.00047 0.40031 42 A26 -0.00005 0.03596 -0.00323 0.49595 43 A27 0.04339 0.01194 0.000001000.00000 44 A28 -0.01443 -0.04718 0.000001000.00000 45 A29 -0.04677 -0.03862 0.000001000.00000 46 A30 -0.02173 0.00526 0.000001000.00000 47 D1 0.05675 0.04461 0.000001000.00000 48 D2 0.05540 0.09034 0.000001000.00000 49 D3 0.16621 0.08174 0.000001000.00000 50 D4 0.16486 0.12747 0.000001000.00000 51 D5 -0.00535 -0.04746 0.000001000.00000 52 D6 -0.00670 -0.00173 0.000001000.00000 53 D7 0.00251 -0.01265 0.000001000.00000 54 D8 -0.00162 0.00816 0.000001000.00000 55 D9 0.01480 -0.00765 0.000001000.00000 56 D10 -0.01200 -0.01046 0.000001000.00000 57 D11 -0.01613 0.01035 0.000001000.00000 58 D12 0.00029 -0.00545 0.000001000.00000 59 D13 0.00349 -0.01698 0.000001000.00000 60 D14 -0.00064 0.00383 0.000001000.00000 61 D15 0.01578 -0.01197 0.000001000.00000 62 D16 0.05580 0.06786 0.000001000.00000 63 D17 0.16715 0.13448 0.000001000.00000 64 D18 -0.00507 -0.02925 0.000001000.00000 65 D19 0.05446 0.02026 0.000001000.00000 66 D20 0.16581 0.08688 0.000001000.00000 67 D21 -0.00642 -0.07685 0.000001000.00000 68 D22 -0.00139 -0.00783 0.000001000.00000 69 D23 -0.00302 0.00505 0.000001000.00000 70 D24 0.01351 0.00846 0.000001000.00000 71 D25 -0.01293 -0.00872 0.000001000.00000 72 D26 -0.01455 0.00416 0.000001000.00000 73 D27 0.00197 0.00756 0.000001000.00000 74 D28 0.00229 -0.02694 0.000001000.00000 75 D29 0.00066 -0.01406 0.000001000.00000 76 D30 0.01718 -0.01066 0.000001000.00000 77 D31 -0.05610 -0.05096 0.000001000.00000 78 D32 -0.05462 -0.07292 0.000001000.00000 79 D33 0.00687 0.02923 0.000001000.00000 80 D34 0.00835 0.00727 0.000001000.00000 81 D35 -0.16387 -0.09961 0.000001000.00000 82 D36 -0.16239 -0.12157 0.000001000.00000 83 D37 -0.05362 -0.04681 0.000001000.00000 84 D38 0.00613 0.04059 0.000001000.00000 85 D39 -0.16441 -0.11717 0.000001000.00000 86 D40 -0.05250 -0.03679 0.000001000.00000 87 D41 0.00725 0.05061 0.000001000.00000 88 D42 -0.16329 -0.10715 0.000001000.00000 RFO step: Lambda0=5.862337331D-07 Lambda=-1.01702909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05206573 RMS(Int)= 0.00142346 Iteration 2 RMS(Cart)= 0.00153034 RMS(Int)= 0.00039883 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00039883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 -0.00059 0.00000 -0.00352 -0.00342 2.62902 R2 4.18319 0.00123 0.00000 0.04521 0.04534 4.22853 R3 2.05307 0.00011 0.00000 0.00026 0.00026 2.05332 R4 2.05260 0.00001 0.00000 -0.00090 -0.00090 2.05170 R5 2.62083 0.00370 0.00000 0.01573 0.01553 2.63636 R6 2.05958 0.00023 0.00000 0.00235 0.00235 2.06192 R7 4.17324 0.00139 0.00000 0.06014 0.06004 4.23328 R8 2.05266 0.00021 0.00000 0.00040 0.00040 2.05306 R9 2.05317 0.00021 0.00000 0.00088 0.00088 2.05405 R10 2.64521 -0.00403 0.00000 -0.02316 -0.02304 2.62217 R11 2.05363 -0.00045 0.00000 -0.00247 -0.00247 2.05116 R12 2.05446 0.00011 0.00000 -0.00128 -0.00128 2.05318 R13 2.62628 0.00231 0.00000 0.00706 0.00699 2.63327 R14 2.06707 -0.00192 0.00000 -0.00646 -0.00646 2.06061 R15 2.05339 0.00035 0.00000 0.00053 0.00053 2.05391 R16 2.05356 0.00016 0.00000 -0.00044 -0.00044 2.05313 A1 1.79055 0.00020 0.00000 0.00219 0.00143 1.79198 A2 2.10113 -0.00042 0.00000 0.00130 0.00134 2.10247 A3 2.07982 -0.00014 0.00000 -0.00422 -0.00412 2.07570 A4 1.77081 0.00095 0.00000 -0.00518 -0.00479 1.76601 A5 1.55700 0.00008 0.00000 0.00910 0.00929 1.56630 A6 2.00435 0.00000 0.00000 0.00010 0.00006 2.00441 A7 2.11203 0.00160 0.00000 0.01444 0.01379 2.12581 A8 2.05262 0.00037 0.00000 0.01725 0.01747 2.07009 A9 2.07593 -0.00233 0.00000 -0.02495 -0.02486 2.05107 A10 1.79126 -0.00031 0.00000 -0.01328 -0.01423 1.77703 A11 2.11672 -0.00052 0.00000 -0.01171 -0.01134 2.10538 A12 2.06306 0.00012 0.00000 0.00362 0.00330 2.06635 A13 1.74075 0.00138 0.00000 0.02716 0.02768 1.76842 A14 1.59902 -0.00047 0.00000 -0.01926 -0.01908 1.57993 A15 1.99962 0.00013 0.00000 0.01113 0.01121 2.01083 A16 1.80244 0.00033 0.00000 -0.00750 -0.00797 1.79446 A17 1.55748 0.00060 0.00000 0.01035 0.01021 1.56768 A18 1.79249 -0.00029 0.00000 -0.03988 -0.03898 1.75351 A19 2.10542 -0.00117 0.00000 -0.01355 -0.01349 2.09193 A20 2.06394 0.00091 0.00000 0.03364 0.03326 2.09720 A21 2.00152 -0.00013 0.00000 -0.00356 -0.00371 1.99781 A22 2.13176 0.00230 0.00000 0.02173 0.02099 2.15275 A23 2.02627 0.00062 0.00000 0.02937 0.02941 2.05569 A24 2.06152 -0.00285 0.00000 -0.03353 -0.03421 2.02731 A25 1.80065 -0.00032 0.00000 -0.01693 -0.01769 1.78297 A26 1.60582 -0.00090 0.00000 -0.03378 -0.03293 1.57290 A27 1.77152 0.00019 0.00000 -0.01678 -0.01644 1.75508 A28 2.06085 0.00090 0.00000 0.02719 0.02629 2.08713 A29 2.09174 0.00008 0.00000 0.00991 0.00945 2.10119 A30 2.00409 -0.00045 0.00000 -0.00197 -0.00309 2.00101 D1 1.15950 -0.00208 0.00000 -0.03539 -0.03547 1.12403 D2 -1.66938 -0.00039 0.00000 -0.05495 -0.05514 -1.72452 D3 3.10604 -0.00094 0.00000 -0.03969 -0.03981 3.06623 D4 0.27716 0.00074 0.00000 -0.05925 -0.05948 0.21768 D5 -0.51998 -0.00224 0.00000 -0.04621 -0.04608 -0.56606 D6 2.93432 -0.00056 0.00000 -0.06577 -0.06575 2.86857 D7 0.01231 0.00013 0.00000 0.07019 0.07012 0.08243 D8 -2.07273 -0.00049 0.00000 0.05454 0.05443 -2.01830 D9 2.18866 0.00017 0.00000 0.06708 0.06686 2.25553 D10 -2.17000 0.00012 0.00000 0.07002 0.07006 -2.09994 D11 2.02814 -0.00051 0.00000 0.05437 0.05437 2.08251 D12 0.00635 0.00015 0.00000 0.06691 0.06680 0.07315 D13 2.10244 0.00002 0.00000 0.06836 0.06838 2.17083 D14 0.01740 -0.00060 0.00000 0.05270 0.05270 0.07010 D15 -2.00439 0.00006 0.00000 0.06525 0.06513 -1.93926 D16 -1.19027 0.00114 0.00000 -0.03074 -0.03020 -1.22047 D17 -3.10686 -0.00014 0.00000 -0.04987 -0.04943 3.12689 D18 0.53413 0.00044 0.00000 -0.05994 -0.05979 0.47435 D19 1.63453 -0.00008 0.00000 -0.00343 -0.00340 1.63113 D20 -0.28206 -0.00136 0.00000 -0.02255 -0.02264 -0.30470 D21 -2.92425 -0.00078 0.00000 -0.03263 -0.03299 -2.95724 D22 0.05461 0.00020 0.00000 0.06769 0.06767 0.12228 D23 2.17273 -0.00081 0.00000 0.05547 0.05539 2.22812 D24 -2.10065 -0.00082 0.00000 0.05069 0.05048 -2.05018 D25 2.24207 0.00006 0.00000 0.06080 0.06084 2.30292 D26 -1.92299 -0.00094 0.00000 0.04858 0.04856 -1.87443 D27 0.08681 -0.00096 0.00000 0.04380 0.04365 0.13046 D28 -2.02926 0.00026 0.00000 0.07130 0.07124 -1.95802 D29 0.08886 -0.00075 0.00000 0.05909 0.05896 0.14781 D30 2.09866 -0.00077 0.00000 0.05430 0.05405 2.15270 D31 1.10518 -0.00084 0.00000 -0.01817 -0.01823 1.08694 D32 -1.65328 -0.00039 0.00000 -0.06153 -0.06233 -1.71561 D33 -0.58971 -0.00140 0.00000 -0.02171 -0.02139 -0.61110 D34 2.93502 -0.00095 0.00000 -0.06506 -0.06549 2.86953 D35 3.06928 -0.00054 0.00000 -0.05630 -0.05642 3.01286 D36 0.31082 -0.00009 0.00000 -0.09966 -0.10052 0.21030 D37 -1.13414 -0.00006 0.00000 -0.05027 -0.04983 -1.18397 D38 0.60301 -0.00102 0.00000 -0.09105 -0.09109 0.51192 D39 -3.08432 -0.00011 0.00000 -0.02204 -0.02122 -3.10554 D40 1.61697 0.00023 0.00000 0.00731 0.00667 1.62364 D41 -2.92906 -0.00072 0.00000 -0.03347 -0.03460 -2.96366 D42 -0.33320 0.00019 0.00000 0.03554 0.03527 -0.29793 Item Value Threshold Converged? Maximum Force 0.004029 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.152548 0.001800 NO RMS Displacement 0.052184 0.001200 NO Predicted change in Energy=-5.842032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738290 2.745934 0.058823 2 6 0 1.438396 1.547436 -0.035735 3 6 0 0.872973 0.409154 -0.610991 4 6 0 -0.674056 -0.152616 0.908683 5 6 0 -0.635331 0.913550 1.795925 6 6 0 -0.947282 2.222628 1.434332 7 1 0 1.172973 3.598728 0.573054 8 1 0 2.327186 1.411415 0.582407 9 1 0 -0.053347 0.793096 2.710155 10 1 0 -1.659737 2.402843 0.633552 11 1 0 -0.868722 3.026966 2.160473 12 1 0 0.021039 2.997745 -0.716361 13 1 0 1.441866 -0.513276 -0.687289 14 1 0 0.100111 0.540118 -1.363992 15 1 0 -1.427176 -0.178460 0.127472 16 1 0 -0.307023 -1.129113 1.212354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391218 0.000000 3 C 2.434611 1.395102 0.000000 4 C 3.334453 2.871333 2.240155 0.000000 5 C 2.874368 2.838509 2.884898 1.387590 0.000000 6 C 2.237639 2.882437 3.284107 2.448007 1.393466 7 H 1.086573 2.156124 3.415457 4.194847 3.460572 8 H 2.140016 1.091122 2.131540 3.400015 3.239907 9 H 3.386714 3.214691 3.469221 2.127193 1.090427 10 H 2.489691 3.283001 3.455185 2.752750 2.149072 11 H 2.660526 3.512140 4.191354 3.422661 2.157288 12 H 1.085711 2.139054 2.727213 3.612298 3.329605 13 H 3.416746 2.161265 1.086434 2.674758 3.537927 14 H 2.701352 2.137748 1.086958 2.498853 3.265793 15 H 3.639511 3.349158 2.486222 1.085426 2.145516 16 H 4.176039 3.430470 2.661436 1.086497 2.149607 6 7 8 9 10 6 C 0.000000 7 H 2.670380 0.000000 8 H 3.479365 2.473183 0.000000 9 H 2.114333 3.733984 3.252164 0.000000 10 H 1.086885 3.075393 4.108661 3.079619 0.000000 11 H 1.086467 2.648646 3.913326 2.440730 1.829404 12 H 2.482727 1.830498 3.085701 4.075172 2.236333 13 H 4.206480 4.309216 2.469889 3.935085 4.457388 14 H 3.429065 3.776013 3.083422 4.084877 3.249153 15 H 2.775501 4.607219 4.102426 3.082463 2.640706 16 H 3.419557 4.995155 3.713512 2.450029 3.826167 11 12 13 14 15 11 H 0.000000 12 H 3.011429 0.000000 13 H 5.097242 3.787725 0.000000 14 H 4.420961 2.542756 1.835177 0.000000 15 H 3.836628 3.591331 3.001223 2.252426 0.000000 16 H 4.299700 4.567113 2.654527 3.096716 1.826322 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 -1.160391 1.193554 0.130805 2 6 0 -1.413695 -0.055636 -0.426733 3 6 0 -1.076242 -1.237438 0.233403 4 6 0 1.161027 -1.200098 0.126050 5 6 0 1.422650 0.053581 -0.408036 6 6 0 1.074620 1.244316 0.226607 7 1 0 -1.367905 2.099997 -0.431279 8 1 0 -1.624494 -0.117712 -1.495497 9 1 0 1.618995 0.119064 -1.478639 10 1 0 1.029558 1.280625 1.311950 11 1 0 1.272703 2.199908 -0.250906 12 1 0 -1.204300 1.305774 1.209808 13 1 0 -1.295164 -2.203107 -0.213693 14 1 0 -1.034213 -1.228914 1.319515 15 1 0 1.211686 -1.351399 1.199684 16 1 0 1.345323 -2.093918 -0.463523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4321712 3.5337714 2.2705372 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7586199317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542225397 A.U. after 12 cycles Convg = 0.5174D-08 -V/T = 2.0102 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 -0.001138932 -0.000694410 0.003191433 2 6 0.001945675 -0.002332628 -0.008294482 3 6 0.000872514 0.003985200 0.003751870 4 6 0.002243424 -0.002486805 -0.003861475 5 6 -0.003557414 0.005137833 0.004943029 6 6 0.001296997 -0.001714660 -0.001660353 7 1 0.001031244 0.000021959 -0.000941084 8 1 -0.001560737 0.000365746 0.001482184 9 1 0.001554372 -0.001085030 -0.000478059 10 1 -0.000631818 -0.000560181 0.000541267 11 1 -0.000248214 -0.000615351 0.000588078 12 1 -0.000538385 0.000200483 0.000137130 13 1 -0.000140868 -0.000008378 0.000482850 14 1 0.000662482 -0.000805960 -0.000503538 15 1 -0.000031889 0.000848102 -0.000994217 16 1 -0.001758451 -0.000255919 0.001615367 ------------------------------------------------------------------- Cartesian Forces: Max 0.008294482 RMS 0.002233516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003990210 RMS 0.000920808 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08278 0.00025 0.00922 0.01098 0.01408 Eigenvalues --- 0.01750 0.01832 0.02941 0.03092 0.03802 Eigenvalues --- 0.04093 0.04349 0.04473 0.04796 0.05051 Eigenvalues --- 0.05129 0.05634 0.05820 0.06202 0.06579 Eigenvalues --- 0.06670 0.07937 0.08826 0.10320 0.12976 Eigenvalues --- 0.13485 0.15866 0.28755 0.30516 0.32151 Eigenvalues --- 0.34383 0.34507 0.34731 0.34914 0.35084 Eigenvalues --- 0.35153 0.35260 0.35344 0.38450 0.39894 Eigenvalues --- 0.40279 0.496611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60358 -0.58822 -0.15679 -0.15109 0.14157 R1 D17 D4 D36 D39 1 0.13761 0.13274 0.12754 -0.12328 -0.11834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05347 0.13761 0.00005 -0.08278 2 R2 -0.58313 -0.58822 -0.00055 0.00025 3 R3 0.00411 -0.00232 -0.00081 0.00922 4 R4 0.00302 -0.00152 0.00089 0.01098 5 R5 -0.05195 -0.15109 0.00087 0.01408 6 R6 0.00000 -0.00013 0.00053 0.01750 7 R7 0.58339 0.60358 -0.00018 0.01832 8 R8 -0.00410 -0.00006 0.00124 0.02941 9 R9 -0.00301 0.00030 0.00081 0.03092 10 R10 -0.05440 -0.15679 0.00072 0.03802 11 R11 -0.00301 0.00213 0.00142 0.04093 12 R12 -0.00410 0.00028 -0.00002 0.04349 13 R13 0.05315 0.14157 0.00070 0.04473 14 R14 0.00000 0.00472 0.00044 0.04796 15 R15 0.00302 -0.00082 0.00082 0.05051 16 R16 0.00411 -0.00304 0.00108 0.05129 17 A1 0.10843 0.10374 0.00023 0.05634 18 A2 -0.04076 -0.03206 0.00001 0.05820 19 A3 -0.01340 -0.02558 0.00172 0.06202 20 A4 0.04146 -0.01706 -0.00109 0.06579 21 A5 0.00171 0.03245 0.00007 0.06670 22 A6 -0.01911 0.00072 0.00080 0.07937 23 A7 -0.00649 -0.00005 -0.00278 0.08826 24 A8 -0.00430 -0.00924 0.00060 0.10320 25 A9 0.01083 -0.00216 -0.00177 0.12976 26 A10 -0.10854 -0.09022 0.00208 0.13485 27 A11 0.04392 0.03712 -0.00210 0.15866 28 A12 0.00978 0.04157 0.00146 0.28755 29 A13 -0.04287 -0.01478 0.00057 0.30516 30 A14 -0.00096 -0.04929 -0.00013 0.32151 31 A15 0.01958 -0.00585 0.00033 0.34383 32 A16 -0.11002 -0.11710 0.00026 0.34507 33 A17 0.00149 -0.01365 0.00008 0.34731 34 A18 -0.04244 0.01700 -0.00029 0.34914 35 A19 0.01260 0.03155 0.00003 0.35084 36 A20 0.04054 0.01949 0.00000 0.35153 37 A21 0.01842 0.00398 0.00035 0.35260 38 A22 0.00654 0.02790 -0.00005 0.35344 39 A23 0.00356 -0.04094 -0.00123 0.38450 40 A24 -0.01001 0.01849 -0.00212 0.39894 41 A25 0.10896 0.10349 0.00474 0.40279 42 A26 -0.00165 0.03308 -0.00291 0.49661 43 A27 0.04389 0.01184 0.000001000.00000 44 A28 -0.00848 -0.04094 0.000001000.00000 45 A29 -0.04360 -0.03631 0.000001000.00000 46 A30 -0.01845 0.00871 0.000001000.00000 47 D1 0.05651 0.04381 0.000001000.00000 48 D2 0.05454 0.08942 0.000001000.00000 49 D3 0.16717 0.08194 0.000001000.00000 50 D4 0.16520 0.12754 0.000001000.00000 51 D5 -0.00487 -0.04751 0.000001000.00000 52 D6 -0.00683 -0.00191 0.000001000.00000 53 D7 0.00500 -0.01022 0.000001000.00000 54 D8 0.00014 0.01038 0.000001000.00000 55 D9 0.01538 -0.00642 0.000001000.00000 56 D10 -0.01059 -0.00931 0.000001000.00000 57 D11 -0.01545 0.01129 0.000001000.00000 58 D12 -0.00021 -0.00551 0.000001000.00000 59 D13 0.00492 -0.01557 0.000001000.00000 60 D14 0.00006 0.00503 0.000001000.00000 61 D15 0.01531 -0.01177 0.000001000.00000 62 D16 0.05389 0.06663 0.000001000.00000 63 D17 0.16501 0.13274 0.000001000.00000 64 D18 -0.00647 -0.03098 0.000001000.00000 65 D19 0.05345 0.02036 0.000001000.00000 66 D20 0.16458 0.08647 0.000001000.00000 67 D21 -0.00691 -0.07726 0.000001000.00000 68 D22 -0.00316 -0.00938 0.000001000.00000 69 D23 -0.00417 0.00429 0.000001000.00000 70 D24 0.01143 0.00699 0.000001000.00000 71 D25 -0.01444 -0.00985 0.000001000.00000 72 D26 -0.01545 0.00382 0.000001000.00000 73 D27 0.00015 0.00652 0.000001000.00000 74 D28 0.00083 -0.02862 0.000001000.00000 75 D29 -0.00018 -0.01495 0.000001000.00000 76 D30 0.01542 -0.01225 0.000001000.00000 77 D31 -0.05450 -0.04929 0.000001000.00000 78 D32 -0.05287 -0.07090 0.000001000.00000 79 D33 0.00678 0.02861 0.000001000.00000 80 D34 0.00841 0.00700 0.000001000.00000 81 D35 -0.16618 -0.10167 0.000001000.00000 82 D36 -0.16455 -0.12328 0.000001000.00000 83 D37 -0.05337 -0.04698 0.000001000.00000 84 D38 0.00752 0.04245 0.000001000.00000 85 D39 -0.16512 -0.11834 0.000001000.00000 86 D40 -0.05261 -0.03635 0.000001000.00000 87 D41 0.00828 0.05307 0.000001000.00000 88 D42 -0.16437 -0.10771 0.000001000.00000 RFO step: Lambda0=3.216508711D-08 Lambda=-9.68494189D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06314655 RMS(Int)= 0.00160278 Iteration 2 RMS(Cart)= 0.00205838 RMS(Int)= 0.00045516 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00045516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62902 0.00024 0.00000 0.00030 0.00027 2.62929 R2 4.22853 0.00085 0.00000 -0.03703 -0.03702 4.19151 R3 2.05332 -0.00002 0.00000 -0.00022 -0.00022 2.05311 R4 2.05170 0.00031 0.00000 0.00098 0.00098 2.05267 R5 2.63636 -0.00399 0.00000 -0.00141 -0.00140 2.63496 R6 2.06192 -0.00048 0.00000 0.00033 0.00033 2.06225 R7 4.23328 0.00057 0.00000 -0.04940 -0.04940 4.18388 R8 2.05306 -0.00010 0.00000 0.00022 0.00022 2.05329 R9 2.05405 -0.00022 0.00000 -0.00035 -0.00035 2.05371 R10 2.62217 0.00307 0.00000 0.00806 0.00805 2.63021 R11 2.05116 0.00072 0.00000 0.00149 0.00149 2.05265 R12 2.05318 0.00009 0.00000 0.00057 0.00057 2.05375 R13 2.63327 -0.00244 0.00000 0.00049 0.00052 2.63379 R14 2.06061 0.00055 0.00000 0.00299 0.00299 2.06360 R15 2.05391 -0.00008 0.00000 -0.00012 -0.00012 2.05379 R16 2.05313 -0.00008 0.00000 0.00074 0.00074 2.05387 A1 1.79198 0.00043 0.00000 0.00359 0.00196 1.79394 A2 2.10247 -0.00049 0.00000 0.00661 0.00694 2.10941 A3 2.07570 0.00013 0.00000 -0.00531 -0.00530 2.07040 A4 1.76601 0.00072 0.00000 -0.01051 -0.00973 1.75628 A5 1.56630 -0.00046 0.00000 0.00407 0.00451 1.57081 A6 2.00441 0.00004 0.00000 -0.00031 -0.00041 2.00400 A7 2.12581 0.00009 0.00000 -0.00972 -0.01068 2.11514 A8 2.07009 -0.00129 0.00000 -0.00381 -0.00347 2.06661 A9 2.05107 0.00084 0.00000 0.00920 0.00955 2.06062 A10 1.77703 0.00141 0.00000 0.01687 0.01540 1.79243 A11 2.10538 -0.00006 0.00000 -0.00002 0.00022 2.10559 A12 2.06635 -0.00003 0.00000 -0.00023 -0.00027 2.06608 A13 1.76842 -0.00037 0.00000 -0.00525 -0.00445 1.76397 A14 1.57993 -0.00062 0.00000 0.00318 0.00338 1.58332 A15 2.01083 -0.00015 0.00000 -0.00715 -0.00726 2.00356 A16 1.79446 -0.00017 0.00000 0.00733 0.00583 1.80030 A17 1.56768 -0.00051 0.00000 0.01296 0.01326 1.58094 A18 1.75351 0.00166 0.00000 0.00096 0.00178 1.75529 A19 2.09193 0.00043 0.00000 -0.00025 -0.00028 2.09165 A20 2.09720 -0.00115 0.00000 -0.01041 -0.01023 2.08697 A21 1.99781 0.00033 0.00000 0.00138 0.00121 1.99902 A22 2.15275 -0.00090 0.00000 -0.00920 -0.01015 2.14260 A23 2.05569 -0.00127 0.00000 -0.01264 -0.01258 2.04311 A24 2.02731 0.00193 0.00000 0.00962 0.00951 2.03682 A25 1.78297 0.00076 0.00000 0.01469 0.01315 1.79611 A26 1.57290 -0.00018 0.00000 0.00513 0.00551 1.57841 A27 1.75508 0.00066 0.00000 0.01346 0.01432 1.76940 A28 2.08713 -0.00008 0.00000 -0.00191 -0.00196 2.08517 A29 2.10119 -0.00079 0.00000 -0.01128 -0.01132 2.08987 A30 2.00101 0.00032 0.00000 -0.00189 -0.00219 1.99882 D1 1.12403 -0.00071 0.00000 0.04056 0.04016 1.16419 D2 -1.72452 0.00056 0.00000 0.05610 0.05600 -1.66852 D3 3.06623 0.00027 0.00000 0.03309 0.03263 3.09886 D4 0.21768 0.00155 0.00000 0.04863 0.04847 0.26615 D5 -0.56606 -0.00046 0.00000 0.03521 0.03526 -0.53079 D6 2.86857 0.00082 0.00000 0.05075 0.05111 2.91968 D7 0.08243 0.00021 0.00000 -0.09852 -0.09846 -0.01603 D8 -2.01830 0.00024 0.00000 -0.09972 -0.09966 -2.11796 D9 2.25553 -0.00011 0.00000 -0.10006 -0.09999 2.15553 D10 -2.09994 0.00028 0.00000 -0.10288 -0.10284 -2.20279 D11 2.08251 0.00031 0.00000 -0.10409 -0.10404 1.97847 D12 0.07315 -0.00004 0.00000 -0.10442 -0.10438 -0.03122 D13 2.17083 0.00027 0.00000 -0.10252 -0.10252 2.06831 D14 0.07010 0.00030 0.00000 -0.10372 -0.10372 -0.03362 D15 -1.93926 -0.00005 0.00000 -0.10406 -0.10405 -2.04331 D16 -1.22047 0.00156 0.00000 0.04919 0.04986 -1.17060 D17 3.12689 0.00104 0.00000 0.04371 0.04426 -3.11203 D18 0.47435 0.00162 0.00000 0.06247 0.06258 0.53693 D19 1.63113 -0.00005 0.00000 0.03177 0.03200 1.66313 D20 -0.30470 -0.00056 0.00000 0.02629 0.02640 -0.27830 D21 -2.95724 0.00002 0.00000 0.04505 0.04472 -2.91252 D22 0.12228 -0.00080 0.00000 -0.09403 -0.09409 0.02820 D23 2.22812 -0.00051 0.00000 -0.08993 -0.08997 2.13815 D24 -2.05018 -0.00014 0.00000 -0.08582 -0.08583 -2.13601 D25 2.30292 -0.00046 0.00000 -0.08954 -0.08958 2.21334 D26 -1.87443 -0.00017 0.00000 -0.08544 -0.08546 -1.95989 D27 0.13046 0.00020 0.00000 -0.08133 -0.08132 0.04913 D28 -1.95802 -0.00079 0.00000 -0.09672 -0.09674 -2.05476 D29 0.14781 -0.00050 0.00000 -0.09262 -0.09262 0.05519 D30 2.15270 -0.00014 0.00000 -0.08851 -0.08848 2.06422 D31 1.08694 -0.00033 0.00000 0.03390 0.03348 1.12043 D32 -1.71561 0.00014 0.00000 0.07444 0.07412 -1.64149 D33 -0.61110 0.00025 0.00000 0.01407 0.01417 -0.59693 D34 2.86953 0.00072 0.00000 0.05461 0.05481 2.92434 D35 3.01286 0.00110 0.00000 0.03549 0.03507 3.04793 D36 0.21030 0.00157 0.00000 0.07602 0.07571 0.28601 D37 -1.18397 0.00126 0.00000 0.05796 0.05852 -1.12545 D38 0.51192 0.00148 0.00000 0.07229 0.07238 0.58429 D39 -3.10554 0.00026 0.00000 0.03592 0.03664 -3.06889 D40 1.62364 0.00023 0.00000 0.01413 0.01409 1.63773 D41 -2.96366 0.00045 0.00000 0.02846 0.02795 -2.93571 D42 -0.29793 -0.00077 0.00000 -0.00791 -0.00778 -0.30571 Item Value Threshold Converged? Maximum Force 0.003990 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.180895 0.001800 NO RMS Displacement 0.062966 0.001200 NO Predicted change in Energy=-6.012153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700188 2.734908 0.029682 2 6 0 1.439942 1.557916 -0.028079 3 6 0 0.902736 0.393565 -0.575746 4 6 0 -0.695981 -0.128875 0.864049 5 6 0 -0.634906 0.904988 1.793908 6 6 0 -0.912504 2.231034 1.466720 7 1 0 1.109562 3.628257 0.493072 8 1 0 2.320623 1.466384 0.609848 9 1 0 -0.026519 0.736473 2.684950 10 1 0 -1.664072 2.449656 0.712714 11 1 0 -0.784119 3.009133 2.214612 12 1 0 -0.043553 2.920399 -0.739951 13 1 0 1.478451 -0.527791 -0.591563 14 1 0 0.171608 0.487920 -1.374261 15 1 0 -1.436394 -0.098525 0.069865 16 1 0 -0.384900 -1.129297 1.153040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391360 0.000000 3 C 2.426820 1.394361 0.000000 4 C 3.293434 2.864144 2.214011 0.000000 5 C 2.871163 2.837419 2.870741 1.391848 0.000000 6 C 2.218049 2.867318 3.292879 2.445253 1.393740 7 H 1.086458 2.160338 3.412973 4.184932 3.485906 8 H 2.138121 1.091297 2.137049 3.421895 3.233004 9 H 3.401808 3.191520 3.407820 2.124308 1.092010 10 H 2.477423 3.313439 3.532158 2.758428 2.148061 11 H 2.655614 3.475937 4.180044 3.417438 2.150973 12 H 1.086228 2.136324 2.703205 3.506644 3.291204 13 H 3.411282 2.160827 1.086552 2.646903 3.494224 14 H 2.701742 2.136766 1.086774 2.478544 3.295711 15 H 3.548935 3.320647 2.475983 1.086215 2.149825 16 H 4.167905 3.456328 2.639283 1.086798 2.147447 6 7 8 9 10 6 C 0.000000 7 H 2.643667 0.000000 8 H 3.431039 2.480726 0.000000 9 H 2.121972 3.802292 3.216814 0.000000 10 H 1.086819 3.021654 4.105509 3.083227 0.000000 11 H 1.086860 2.633067 3.820310 2.441344 1.828395 12 H 2.469757 1.830597 3.086333 4.061991 2.226638 13 H 4.190979 4.311061 2.475757 3.820842 4.521259 14 H 3.504985 3.772057 3.084210 4.071637 3.401999 15 H 2.766317 4.533200 4.105569 3.086039 2.637863 16 H 3.415931 5.030238 3.788465 2.440550 3.826104 11 12 13 14 15 11 H 0.000000 12 H 3.047254 0.000000 13 H 5.050116 3.772073 0.000000 14 H 4.488869 2.523014 1.830881 0.000000 15 H 3.831833 3.421945 3.019616 2.239439 0.000000 16 H 4.291028 4.483299 2.622504 3.051613 1.827950 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 -1.103360 1.220117 0.179205 2 6 0 -1.413143 0.008070 -0.429777 3 6 0 -1.115398 -1.206662 0.186679 4 6 0 1.098464 -1.229099 0.174017 5 6 0 1.424157 -0.008164 -0.409494 6 6 0 1.114686 1.216093 0.180365 7 1 0 -1.301752 2.162890 -0.323000 8 1 0 -1.618818 0.003123 -1.501506 9 1 0 1.597959 -0.003412 -1.487573 10 1 0 1.122555 1.304937 1.263518 11 1 0 1.331080 2.139960 -0.349641 12 1 0 -1.103847 1.272491 1.264169 13 1 0 -1.336379 -2.148009 -0.308930 14 1 0 -1.123240 -1.250435 1.272543 15 1 0 1.114613 -1.332901 1.255140 16 1 0 1.285396 -2.150773 -0.370689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427498 3.5688093 2.2868405 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2191777599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542736811 A.U. after 12 cycles Convg = 0.8404D-08 -V/T = 2.0102 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 -0.000491059 -0.000598175 0.002850894 2 6 0.001744138 0.000340753 -0.006919061 3 6 -0.000043669 0.001030345 0.002915095 4 6 0.001902555 -0.001326088 -0.000601529 5 6 -0.001234989 0.002166231 0.001115840 6 6 0.000043759 -0.001300138 0.000452061 7 1 0.001092490 -0.000177924 -0.000597874 8 1 -0.001574298 -0.000067767 0.001003223 9 1 -0.000234652 -0.000238989 -0.000575134 10 1 -0.000123617 -0.000344608 0.000083211 11 1 -0.000489231 -0.000176478 0.000226456 12 1 0.000280052 0.000542935 -0.000290797 13 1 0.000650944 0.000426721 -0.000114315 14 1 0.000188492 -0.000592345 -0.000095109 15 1 -0.000402056 0.000628857 0.000048709 16 1 -0.001308861 -0.000313329 0.000498330 ------------------------------------------------------------------- Cartesian Forces: Max 0.006919061 RMS 0.001403032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001609462 RMS 0.000573894 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08261 0.00237 0.00917 0.01098 0.01440 Eigenvalues --- 0.01752 0.01874 0.03005 0.03069 0.03830 Eigenvalues --- 0.04127 0.04352 0.04484 0.04789 0.05061 Eigenvalues --- 0.05131 0.05646 0.05815 0.06216 0.06572 Eigenvalues --- 0.06679 0.07951 0.08950 0.10212 0.12987 Eigenvalues --- 0.13432 0.15937 0.28674 0.30497 0.32150 Eigenvalues --- 0.34384 0.34507 0.34731 0.34914 0.35084 Eigenvalues --- 0.35154 0.35261 0.35343 0.38497 0.39835 Eigenvalues --- 0.40501 0.496521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59690 -0.59413 0.15671 0.14997 -0.14235 R1 D4 D17 D39 A16 1 -0.13771 -0.13438 -0.13195 0.11758 0.11686 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05252 -0.13771 0.00022 -0.08261 2 R2 -0.58342 0.59690 -0.00001 0.00237 3 R3 0.00410 0.00223 0.00002 0.00917 4 R4 0.00301 0.00156 0.00014 0.01098 5 R5 -0.05234 0.14997 -0.00009 0.01440 6 R6 0.00000 0.00035 0.00005 0.01752 7 R7 0.58311 -0.59413 0.00013 0.01874 8 R8 -0.00411 -0.00002 0.00019 0.03005 9 R9 -0.00302 -0.00048 -0.00009 0.03069 10 R10 -0.05399 0.15671 0.00013 0.03830 11 R11 -0.00302 -0.00204 0.00017 0.04127 12 R12 -0.00411 -0.00037 0.00008 0.04352 13 R13 0.05377 -0.14235 0.00028 0.04484 14 R14 0.00000 -0.00442 0.00015 0.04789 15 R15 0.00301 0.00063 0.00028 0.05061 16 R16 0.00410 0.00298 0.00023 0.05131 17 A1 0.10846 -0.10385 0.00019 0.05646 18 A2 -0.04172 0.03367 -0.00014 0.05815 19 A3 -0.01194 0.02501 0.00031 0.06216 20 A4 0.04122 0.01525 -0.00001 0.06572 21 A5 0.00162 -0.03468 -0.00002 0.06679 22 A6 -0.01906 -0.00032 0.00013 0.07951 23 A7 -0.00043 -0.00481 -0.00084 0.08950 24 A8 -0.00736 0.01258 0.00015 0.10212 25 A9 0.00777 0.00601 0.00061 0.12987 26 A10 -0.10799 0.08947 0.00067 0.13432 27 A11 0.04294 -0.03608 -0.00093 0.15937 28 A12 0.01289 -0.04348 0.00204 0.28674 29 A13 -0.04189 0.01434 0.00039 0.30497 30 A14 -0.00217 0.04651 -0.00003 0.32150 31 A15 0.02006 0.00610 0.00011 0.34384 32 A16 -0.10989 0.11686 0.00006 0.34507 33 A17 0.00158 0.01274 0.00004 0.34731 34 A18 -0.04381 -0.01772 -0.00011 0.34914 35 A19 0.01246 -0.03199 -0.00004 0.35084 36 A20 0.04321 -0.02119 -0.00002 0.35154 37 A21 0.01941 -0.00320 0.00003 0.35261 38 A22 0.00049 -0.02115 -0.00004 0.35343 39 A23 0.00611 0.03826 0.00014 0.38497 40 A24 -0.00664 -0.02026 -0.00140 0.39835 41 A25 0.10985 -0.10291 0.00214 0.40501 42 A26 -0.00122 -0.03957 -0.00388 0.49652 43 A27 0.04367 -0.01164 0.000001000.00000 44 A28 -0.01192 0.04645 0.000001000.00000 45 A29 -0.04470 0.03653 0.000001000.00000 46 A30 -0.01978 -0.00649 0.000001000.00000 47 D1 0.05553 -0.04211 0.000001000.00000 48 D2 0.05424 -0.09400 0.000001000.00000 49 D3 0.16641 -0.08249 0.000001000.00000 50 D4 0.16513 -0.13438 0.000001000.00000 51 D5 -0.00557 0.05136 0.000001000.00000 52 D6 -0.00685 -0.00053 0.000001000.00000 53 D7 0.00109 0.01128 0.000001000.00000 54 D8 -0.00200 -0.01138 0.000001000.00000 55 D9 0.01406 0.00541 0.000001000.00000 56 D10 -0.01242 0.00862 0.000001000.00000 57 D11 -0.01550 -0.01404 0.000001000.00000 58 D12 0.00056 0.00275 0.000001000.00000 59 D13 0.00306 0.01479 0.000001000.00000 60 D14 -0.00003 -0.00787 0.000001000.00000 61 D15 0.01603 0.00892 0.000001000.00000 62 D16 0.05582 -0.06630 0.000001000.00000 63 D17 0.16619 -0.13195 0.000001000.00000 64 D18 -0.00508 0.02683 0.000001000.00000 65 D19 0.05452 -0.01345 0.000001000.00000 66 D20 0.16488 -0.07910 0.000001000.00000 67 D21 -0.00638 0.07968 0.000001000.00000 68 D22 0.00081 0.00246 0.000001000.00000 69 D23 -0.00248 -0.00949 0.000001000.00000 70 D24 0.01337 -0.01182 0.000001000.00000 71 D25 -0.01231 0.00434 0.000001000.00000 72 D26 -0.01560 -0.00760 0.000001000.00000 73 D27 0.00025 -0.00993 0.000001000.00000 74 D28 0.00328 0.02248 0.000001000.00000 75 D29 -0.00001 0.01053 0.000001000.00000 76 D30 0.01584 0.00820 0.000001000.00000 77 D31 -0.05484 0.05209 0.000001000.00000 78 D32 -0.05339 0.06513 0.000001000.00000 79 D33 0.00679 -0.02470 0.000001000.00000 80 D34 0.00824 -0.01165 0.000001000.00000 81 D35 -0.16532 0.10133 0.000001000.00000 82 D36 -0.16387 0.11437 0.000001000.00000 83 D37 -0.05407 0.04791 0.000001000.00000 84 D38 0.00698 -0.04677 0.000001000.00000 85 D39 -0.16462 0.11758 0.000001000.00000 86 D40 -0.05295 0.04674 0.000001000.00000 87 D41 0.00811 -0.04794 0.000001000.00000 88 D42 -0.16350 0.11641 0.000001000.00000 RFO step: Lambda0=5.865361966D-07 Lambda=-9.52945538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358124 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62929 -0.00036 0.00000 0.00126 0.00126 2.63055 R2 4.19151 0.00145 0.00000 -0.00151 -0.00151 4.19000 R3 2.05311 0.00001 0.00000 0.00013 0.00013 2.05324 R4 2.05267 0.00011 0.00000 0.00025 0.00025 2.05292 R5 2.63496 -0.00161 0.00000 -0.00344 -0.00345 2.63151 R6 2.06225 -0.00068 0.00000 -0.00012 -0.00012 2.06214 R7 4.18388 0.00090 0.00000 0.00013 0.00013 4.18400 R8 2.05329 -0.00002 0.00000 -0.00003 -0.00003 2.05326 R9 2.05371 -0.00011 0.00000 -0.00023 -0.00023 2.05347 R10 2.63021 0.00070 0.00000 0.00271 0.00271 2.63292 R11 2.05265 0.00025 0.00000 0.00048 0.00048 2.05313 R12 2.05375 0.00005 0.00000 0.00010 0.00010 2.05385 R13 2.63379 -0.00137 0.00000 -0.00206 -0.00206 2.63172 R14 2.06360 -0.00056 0.00000 0.00067 0.00067 2.06427 R15 2.05379 -0.00004 0.00000 -0.00016 -0.00016 2.05363 R16 2.05387 -0.00003 0.00000 -0.00001 -0.00001 2.05385 A1 1.79394 0.00021 0.00000 0.00121 0.00121 1.79515 A2 2.10941 -0.00049 0.00000 -0.00490 -0.00490 2.10450 A3 2.07040 -0.00004 0.00000 0.00326 0.00326 2.07367 A4 1.75628 0.00097 0.00000 0.00420 0.00421 1.76049 A5 1.57081 -0.00012 0.00000 -0.00088 -0.00089 1.56992 A6 2.00400 0.00005 0.00000 -0.00031 -0.00031 2.00369 A7 2.11514 0.00101 0.00000 0.00186 0.00186 2.11699 A8 2.06661 -0.00099 0.00000 -0.00621 -0.00620 2.06041 A9 2.06062 -0.00036 0.00000 0.00300 0.00300 2.06362 A10 1.79243 0.00069 0.00000 0.00301 0.00300 1.79542 A11 2.10559 -0.00041 0.00000 0.00044 0.00044 2.10603 A12 2.06608 0.00010 0.00000 0.00002 0.00002 2.06610 A13 1.76397 0.00046 0.00000 -0.00077 -0.00077 1.76320 A14 1.58332 -0.00055 0.00000 -0.00144 -0.00143 1.58188 A15 2.00356 0.00000 0.00000 -0.00099 -0.00099 2.00257 A16 1.80030 -0.00019 0.00000 -0.00027 -0.00027 1.80003 A17 1.58094 -0.00009 0.00000 -0.00252 -0.00252 1.57842 A18 1.75529 0.00117 0.00000 0.00487 0.00487 1.76017 A19 2.09165 -0.00017 0.00000 0.00012 0.00012 2.09177 A20 2.08697 -0.00033 0.00000 -0.00258 -0.00258 2.08439 A21 1.99902 0.00008 0.00000 0.00158 0.00158 2.00059 A22 2.14260 0.00073 0.00000 -0.00161 -0.00161 2.14099 A23 2.04311 -0.00079 0.00000 -0.00406 -0.00406 2.03904 A24 2.03682 0.00003 0.00000 0.00611 0.00611 2.04293 A25 1.79611 0.00015 0.00000 0.00212 0.00212 1.79823 A26 1.57841 -0.00023 0.00000 0.00115 0.00115 1.57956 A27 1.76940 0.00062 0.00000 0.00014 0.00014 1.76954 A28 2.08517 0.00011 0.00000 -0.00177 -0.00177 2.08340 A29 2.08987 -0.00045 0.00000 0.00001 0.00001 2.08988 A30 1.99882 0.00009 0.00000 0.00002 0.00002 1.99884 D1 1.16419 -0.00121 0.00000 -0.00456 -0.00455 1.15963 D2 -1.66852 0.00007 0.00000 -0.00012 -0.00013 -1.66865 D3 3.09886 -0.00007 0.00000 -0.00070 -0.00070 3.09816 D4 0.26615 0.00121 0.00000 0.00374 0.00373 0.26987 D5 -0.53079 -0.00117 0.00000 -0.00519 -0.00518 -0.53598 D6 2.91968 0.00011 0.00000 -0.00075 -0.00076 2.91893 D7 -0.01603 0.00036 0.00000 0.00049 0.00049 -0.01554 D8 -2.11796 0.00028 0.00000 0.00171 0.00171 -2.11624 D9 2.15553 0.00017 0.00000 0.00142 0.00142 2.15695 D10 -2.20279 0.00041 0.00000 0.00367 0.00367 -2.19912 D11 1.97847 0.00033 0.00000 0.00489 0.00488 1.98336 D12 -0.03122 0.00023 0.00000 0.00459 0.00459 -0.02663 D13 2.06831 0.00030 0.00000 0.00379 0.00379 2.07210 D14 -0.03362 0.00023 0.00000 0.00501 0.00501 -0.02861 D15 -2.04331 0.00012 0.00000 0.00471 0.00471 -2.03860 D16 -1.17060 0.00123 0.00000 0.00689 0.00690 -1.16371 D17 -3.11203 0.00035 0.00000 0.00548 0.00549 -3.10655 D18 0.53693 0.00101 0.00000 0.00694 0.00694 0.54387 D19 1.66313 -0.00016 0.00000 0.00089 0.00089 1.66402 D20 -0.27830 -0.00104 0.00000 -0.00052 -0.00052 -0.27882 D21 -2.91252 -0.00038 0.00000 0.00094 0.00093 -2.91159 D22 0.02820 -0.00018 0.00000 -0.00484 -0.00484 0.02335 D23 2.13815 -0.00041 0.00000 -0.00546 -0.00546 2.13269 D24 -2.13601 -0.00023 0.00000 -0.00390 -0.00390 -2.13991 D25 2.21334 -0.00017 0.00000 -0.00348 -0.00348 2.20986 D26 -1.95989 -0.00040 0.00000 -0.00410 -0.00410 -1.96399 D27 0.04913 -0.00021 0.00000 -0.00254 -0.00254 0.04659 D28 -2.05476 -0.00024 0.00000 -0.00490 -0.00490 -2.05966 D29 0.05519 -0.00046 0.00000 -0.00552 -0.00551 0.04968 D30 2.06422 -0.00028 0.00000 -0.00395 -0.00396 2.06026 D31 1.12043 -0.00052 0.00000 0.00052 0.00052 1.12095 D32 -1.64149 -0.00041 0.00000 -0.00206 -0.00206 -1.64355 D33 -0.59693 -0.00024 0.00000 0.00366 0.00366 -0.59327 D34 2.92434 -0.00013 0.00000 0.00108 0.00108 2.92542 D35 3.04793 0.00065 0.00000 0.00518 0.00518 3.05310 D36 0.28601 0.00076 0.00000 0.00260 0.00260 0.28861 D37 -1.12545 0.00062 0.00000 0.00152 0.00152 -1.12393 D38 0.58429 0.00047 0.00000 0.00362 0.00361 0.58791 D39 -3.06889 -0.00004 0.00000 -0.00014 -0.00014 -3.06904 D40 1.63773 0.00034 0.00000 0.00205 0.00205 1.63979 D41 -2.93571 0.00020 0.00000 0.00414 0.00414 -2.93156 D42 -0.30571 -0.00031 0.00000 0.00038 0.00039 -0.30532 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.013130 0.001800 NO RMS Displacement 0.003582 0.001200 NO Predicted change in Energy=-4.741617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698856 2.735274 0.028699 2 6 0 1.440096 1.558577 -0.032050 3 6 0 0.904189 0.393277 -0.574304 4 6 0 -0.696891 -0.128646 0.863155 5 6 0 -0.635118 0.905304 1.795019 6 6 0 -0.911191 2.230341 1.467098 7 1 0 1.114000 3.626841 0.490545 8 1 0 2.320868 1.473332 0.606518 9 1 0 -0.028229 0.730168 2.686238 10 1 0 -1.664624 2.447314 0.714604 11 1 0 -0.782948 3.008757 2.214675 12 1 0 -0.046940 2.924439 -0.738229 13 1 0 1.480233 -0.527901 -0.587172 14 1 0 0.173652 0.483990 -1.373614 15 1 0 -1.434688 -0.095097 0.066319 16 1 0 -0.391102 -1.129822 1.155359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392028 0.000000 3 C 2.427081 1.392538 0.000000 4 C 3.293396 2.866151 2.214079 0.000000 5 C 2.871962 2.841032 2.871469 1.393284 0.000000 6 C 2.217250 2.868320 3.292071 2.444481 1.392649 7 H 1.086526 2.158045 3.410845 4.185910 3.488242 8 H 2.134782 1.091235 2.137250 3.426231 3.236208 9 H 3.407581 3.198644 3.407936 2.123276 1.092364 10 H 2.477786 3.314609 3.532584 2.755747 2.145921 11 H 2.655000 3.477459 4.179183 3.417208 2.149995 12 H 1.086358 2.139052 2.708929 3.508303 3.292447 13 H 3.411474 2.159436 1.086536 2.646265 3.493369 14 H 2.703812 2.135044 1.086651 2.477156 3.297249 15 H 3.544633 3.317936 2.473712 1.086470 2.151399 16 H 4.170891 3.462761 2.643736 1.086850 2.147195 6 7 8 9 10 6 C 0.000000 7 H 2.646746 0.000000 8 H 3.429266 2.471353 0.000000 9 H 2.125192 3.810048 3.224249 0.000000 10 H 1.086733 3.026919 4.104202 3.084432 0.000000 11 H 1.086853 2.636866 3.818032 2.446209 1.828329 12 H 2.468233 1.830584 3.085543 4.067204 2.226045 13 H 4.188894 4.307840 2.477195 3.817513 4.520691 14 H 3.506604 3.773176 3.083871 4.072316 3.405078 15 H 2.764759 4.530850 4.105604 3.085963 2.633818 16 H 3.414435 5.033205 3.799002 2.436151 3.822568 11 12 13 14 15 11 H 0.000000 12 H 3.044415 0.000000 13 H 5.047800 3.778058 0.000000 14 H 4.490585 2.531436 1.830182 0.000000 15 H 3.830680 3.419172 3.018465 2.235063 0.000000 16 H 4.289934 4.487889 2.626903 3.052710 1.829135 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 -1.106789 1.216874 0.180108 2 6 0 -1.415619 0.003150 -0.427543 3 6 0 -1.111398 -1.210199 0.184335 4 6 0 1.102611 -1.225459 0.175666 5 6 0 1.425351 -0.003091 -0.409906 6 6 0 1.110460 1.219008 0.178983 7 1 0 -1.312827 2.156324 -0.325383 8 1 0 -1.622060 0.003556 -1.499074 9 1 0 1.602160 -0.004222 -1.487865 10 1 0 1.120450 1.307028 1.262099 11 1 0 1.323887 2.143695 -0.350783 12 1 0 -1.105346 1.273848 1.264970 13 1 0 -1.327606 -2.151474 -0.313477 14 1 0 -1.119521 -1.257543 1.269923 15 1 0 1.114433 -1.326779 1.257337 16 1 0 1.298734 -2.146131 -0.367603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448204 3.5660473 2.2856188 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2056348152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.542812957 A.U. after 9 cycles Convg = 0.6045D-08 -V/T = 2.0102 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 -0.000286254 -0.000647715 0.002629006 2 6 0.001696642 0.001946234 -0.005651119 3 6 -0.000433472 -0.000296890 0.002163931 4 6 0.001744204 -0.000374738 0.000214465 5 6 -0.000908685 -0.000118774 0.000310657 6 6 0.000094794 -0.000341001 0.000574443 7 1 0.000802467 -0.000060115 -0.000544815 8 1 -0.001406544 -0.000487424 0.000878582 9 1 -0.000388916 0.000323976 -0.000686023 10 1 -0.000059703 -0.000248960 -0.000019301 11 1 -0.000503783 -0.000112928 0.000215860 12 1 0.000405258 0.000385922 -0.000311488 13 1 0.000732520 0.000429657 -0.000153923 14 1 0.000073137 -0.000577024 -0.000117496 15 1 -0.000360726 0.000514468 0.000311980 16 1 -0.001200940 -0.000334689 0.000185241 ------------------------------------------------------------------- Cartesian Forces: Max 0.005651119 RMS 0.001156680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001202320 RMS 0.000468962 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08190 0.00243 0.00523 0.00929 0.01477 Eigenvalues --- 0.01749 0.01894 0.02869 0.03054 0.03873 Eigenvalues --- 0.04028 0.04202 0.04372 0.04811 0.04900 Eigenvalues --- 0.05249 0.05582 0.05809 0.06342 0.06568 Eigenvalues --- 0.06724 0.07988 0.09234 0.10207 0.12373 Eigenvalues --- 0.13422 0.15129 0.24792 0.30465 0.32151 Eigenvalues --- 0.34382 0.34507 0.34731 0.34907 0.35080 Eigenvalues --- 0.35152 0.35262 0.35342 0.36711 0.38647 Eigenvalues --- 0.40687 0.458071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59778 -0.59094 -0.15816 -0.14871 0.14287 D4 R1 D42 D17 D39 1 0.14134 0.13546 -0.12710 0.12226 -0.11982 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05251 0.13546 -0.00012 -0.08190 2 R2 -0.58344 -0.59094 -0.00077 0.00243 3 R3 0.00410 -0.00239 0.00136 0.00523 4 R4 0.00301 -0.00141 0.00001 0.00929 5 R5 -0.05249 -0.14871 0.00063 0.01477 6 R6 0.00000 -0.00254 -0.00010 0.01749 7 R7 0.58327 0.59778 0.00025 0.01894 8 R8 -0.00410 0.00009 0.00040 0.02869 9 R9 -0.00302 0.00062 -0.00025 0.03054 10 R10 -0.05380 -0.15816 0.00023 0.03873 11 R11 -0.00302 0.00203 -0.00050 0.04028 12 R12 -0.00410 0.00046 -0.00035 0.04202 13 R13 0.05376 0.14287 -0.00009 0.04372 14 R14 0.00000 0.00250 -0.00022 0.04811 15 R15 0.00301 -0.00047 -0.00022 0.04900 16 R16 0.00410 -0.00298 0.00016 0.05249 17 A1 0.10839 0.10345 0.00018 0.05582 18 A2 -0.04227 -0.02728 -0.00011 0.05809 19 A3 -0.01196 -0.03202 0.00021 0.06342 20 A4 0.04176 -0.01479 0.00004 0.06568 21 A5 0.00136 0.03404 -0.00001 0.06724 22 A6 -0.01920 0.00022 -0.00019 0.07988 23 A7 -0.00021 0.00544 -0.00064 0.09234 24 A8 -0.00735 -0.00628 0.00015 0.10207 25 A9 0.00755 -0.01395 -0.00095 0.12373 26 A10 -0.10833 -0.09166 0.00031 0.13422 27 A11 0.04314 0.03399 0.00091 0.15129 28 A12 0.01296 0.04281 0.00243 0.24792 29 A13 -0.04182 -0.01045 0.00012 0.30465 30 A14 -0.00189 -0.04485 0.00003 0.32151 31 A15 0.02002 -0.00460 0.00006 0.34382 32 A16 -0.10975 -0.11664 0.00003 0.34507 33 A17 0.00150 -0.00989 0.00002 0.34731 34 A18 -0.04406 0.01739 -0.00013 0.34907 35 A19 0.01233 0.03263 -0.00013 0.35080 36 A20 0.04356 0.02216 -0.00007 0.35152 37 A21 0.01950 0.00040 -0.00008 0.35262 38 A22 0.00026 0.02654 -0.00006 0.35342 39 A23 0.00624 -0.03566 -0.00206 0.36711 40 A24 -0.00652 0.00931 0.00021 0.38647 41 A25 0.10989 0.10056 0.00032 0.40687 42 A26 -0.00103 0.04108 -0.00169 0.45807 43 A27 0.04359 0.01587 0.000001000.00000 44 A28 -0.01233 -0.04456 0.000001000.00000 45 A29 -0.04480 -0.04125 0.000001000.00000 46 A30 -0.01993 0.00745 0.000001000.00000 47 D1 0.05554 0.04220 0.000001000.00000 48 D2 0.05426 0.09817 0.000001000.00000 49 D3 0.16611 0.08537 0.000001000.00000 50 D4 0.16483 0.14134 0.000001000.00000 51 D5 -0.00567 -0.04869 0.000001000.00000 52 D6 -0.00695 0.00728 0.000001000.00000 53 D7 0.00093 -0.00794 0.000001000.00000 54 D8 -0.00203 0.01237 0.000001000.00000 55 D9 0.01410 -0.00623 0.000001000.00000 56 D10 -0.01273 -0.01270 0.000001000.00000 57 D11 -0.01568 0.00761 0.000001000.00000 58 D12 0.00045 -0.01100 0.000001000.00000 59 D13 0.00287 -0.01881 0.000001000.00000 60 D14 -0.00008 0.00150 0.000001000.00000 61 D15 0.01604 -0.01711 0.000001000.00000 62 D16 0.05551 0.05881 0.000001000.00000 63 D17 0.16610 0.12226 0.000001000.00000 64 D18 -0.00524 -0.03378 0.000001000.00000 65 D19 0.05420 0.00408 0.000001000.00000 66 D20 0.16479 0.06753 0.000001000.00000 67 D21 -0.00655 -0.08851 0.000001000.00000 68 D22 0.00073 0.00826 0.000001000.00000 69 D23 -0.00234 0.02208 0.000001000.00000 70 D24 0.01359 0.02207 0.000001000.00000 71 D25 -0.01259 0.00462 0.000001000.00000 72 D26 -0.01566 0.01845 0.000001000.00000 73 D27 0.00027 0.01843 0.000001000.00000 74 D28 0.00312 -0.01109 0.000001000.00000 75 D29 0.00005 0.00273 0.000001000.00000 76 D30 0.01597 0.00272 0.000001000.00000 77 D31 -0.05477 -0.05795 0.000001000.00000 78 D32 -0.05340 -0.05971 0.000001000.00000 79 D33 0.00684 0.01505 0.000001000.00000 80 D34 0.00821 0.01328 0.000001000.00000 81 D35 -0.16501 -0.10680 0.000001000.00000 82 D36 -0.16364 -0.10856 0.000001000.00000 83 D37 -0.05420 -0.04870 0.000001000.00000 84 D38 0.00679 0.04666 0.000001000.00000 85 D39 -0.16473 -0.11982 0.000001000.00000 86 D40 -0.05299 -0.05598 0.000001000.00000 87 D41 0.00799 0.03938 0.000001000.00000 88 D42 -0.16352 -0.12710 0.000001000.00000 RFO step: Lambda0=1.637346628D-07 Lambda=-6.22907067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03382512 RMS(Int)= 0.00092400 Iteration 2 RMS(Cart)= 0.00097087 RMS(Int)= 0.00020168 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00020168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63055 -0.00048 0.00000 -0.00373 -0.00384 2.62671 R2 4.19000 0.00120 0.00000 -0.03023 -0.03013 4.15987 R3 2.05324 0.00003 0.00000 0.00069 0.00069 2.05393 R4 2.05292 0.00001 0.00000 0.00031 0.00031 2.05323 R5 2.63151 -0.00022 0.00000 0.00347 0.00330 2.63481 R6 2.06214 -0.00059 0.00000 0.00383 0.00383 2.06597 R7 4.18400 0.00082 0.00000 -0.01750 -0.01760 4.16641 R8 2.05326 0.00002 0.00000 0.00030 0.00030 2.05356 R9 2.05347 -0.00001 0.00000 -0.00036 -0.00036 2.05311 R10 2.63292 -0.00025 0.00000 -0.00136 -0.00123 2.63170 R11 2.05313 0.00003 0.00000 0.00056 0.00056 2.05369 R12 2.05385 0.00002 0.00000 0.00041 0.00041 2.05426 R13 2.63172 -0.00042 0.00000 0.00829 0.00845 2.64018 R14 2.06427 -0.00083 0.00000 -0.00311 -0.00311 2.06116 R15 2.05363 0.00000 0.00000 0.00038 0.00038 2.05400 R16 2.05385 0.00001 0.00000 0.00026 0.00026 2.05412 A1 1.79515 0.00015 0.00000 0.00551 0.00501 1.80015 A2 2.10450 -0.00031 0.00000 -0.01290 -0.01290 2.09161 A3 2.07367 -0.00015 0.00000 0.01092 0.01079 2.08445 A4 1.76049 0.00083 0.00000 0.00034 0.00064 1.76113 A5 1.56992 -0.00005 0.00000 0.01976 0.01967 1.58959 A6 2.00369 0.00002 0.00000 -0.00932 -0.00942 1.99427 A7 2.11699 0.00102 0.00000 0.02887 0.02822 2.14521 A8 2.06041 -0.00049 0.00000 -0.00808 -0.00828 2.05213 A9 2.06362 -0.00083 0.00000 -0.03394 -0.03401 2.02962 A10 1.79542 0.00034 0.00000 0.00912 0.00824 1.80367 A11 2.10603 -0.00040 0.00000 -0.01725 -0.01713 2.08891 A12 2.06610 0.00015 0.00000 0.02315 0.02325 2.08935 A13 1.76320 0.00055 0.00000 0.00566 0.00612 1.76932 A14 1.58188 -0.00037 0.00000 -0.01240 -0.01223 1.56965 A15 2.00257 -0.00001 0.00000 -0.00665 -0.00668 1.99589 A16 1.80003 -0.00005 0.00000 0.00992 0.00942 1.80945 A17 1.57842 -0.00002 0.00000 -0.00602 -0.00581 1.57261 A18 1.76017 0.00091 0.00000 0.03188 0.03188 1.79205 A19 2.09177 -0.00025 0.00000 -0.02655 -0.02665 2.06512 A20 2.08439 -0.00015 0.00000 0.00308 0.00259 2.08698 A21 2.00059 0.00000 0.00000 0.00545 0.00522 2.00582 A22 2.14099 0.00089 0.00000 -0.02030 -0.02038 2.12061 A23 2.03904 -0.00029 0.00000 0.02268 0.02269 2.06173 A24 2.04293 -0.00062 0.00000 -0.00404 -0.00398 2.03894 A25 1.79823 0.00003 0.00000 0.01753 0.01755 1.81578 A26 1.57956 -0.00016 0.00000 0.01249 0.01267 1.59223 A27 1.76954 0.00053 0.00000 0.00558 0.00556 1.77510 A28 2.08340 0.00008 0.00000 -0.01822 -0.01853 2.06487 A29 2.08988 -0.00031 0.00000 0.00089 0.00065 2.09053 A30 1.99884 0.00005 0.00000 -0.00086 -0.00108 1.99776 D1 1.15963 -0.00118 0.00000 -0.02955 -0.02988 1.12975 D2 -1.66865 0.00006 0.00000 0.02424 0.02431 -1.64434 D3 3.09816 -0.00017 0.00000 -0.03125 -0.03159 3.06656 D4 0.26987 0.00107 0.00000 0.02254 0.02260 0.29247 D5 -0.53598 -0.00117 0.00000 -0.05934 -0.05955 -0.59553 D6 2.91893 0.00007 0.00000 -0.00555 -0.00536 2.91356 D7 -0.01554 0.00032 0.00000 -0.00248 -0.00257 -0.01810 D8 -2.11624 0.00028 0.00000 0.01044 0.01033 -2.10591 D9 2.15695 0.00021 0.00000 0.00791 0.00787 2.16482 D10 -2.19912 0.00026 0.00000 0.00939 0.00937 -2.18975 D11 1.98336 0.00021 0.00000 0.02231 0.02227 2.00563 D12 -0.02663 0.00015 0.00000 0.01977 0.01981 -0.00683 D13 2.07210 0.00018 0.00000 0.01469 0.01469 2.08678 D14 -0.02861 0.00013 0.00000 0.02761 0.02759 -0.00102 D15 -2.03860 0.00007 0.00000 0.02508 0.02512 -2.01348 D16 -1.16371 0.00096 0.00000 0.06018 0.06017 -1.10353 D17 -3.10655 0.00021 0.00000 0.05467 0.05480 -3.05174 D18 0.54387 0.00077 0.00000 0.05791 0.05778 0.60165 D19 1.66402 -0.00022 0.00000 0.01080 0.01091 1.67493 D20 -0.27882 -0.00097 0.00000 0.00529 0.00554 -0.27328 D21 -2.91159 -0.00041 0.00000 0.00853 0.00852 -2.90307 D22 0.02335 -0.00007 0.00000 -0.06496 -0.06479 -0.04143 D23 2.13269 -0.00034 0.00000 -0.09270 -0.09271 2.03998 D24 -2.13991 -0.00026 0.00000 -0.08528 -0.08538 -2.22529 D25 2.20986 -0.00014 0.00000 -0.07794 -0.07777 2.13209 D26 -1.96399 -0.00041 0.00000 -0.10567 -0.10570 -2.06968 D27 0.04659 -0.00032 0.00000 -0.09825 -0.09837 -0.05177 D28 -2.05966 -0.00017 0.00000 -0.08689 -0.08671 -2.14637 D29 0.04968 -0.00044 0.00000 -0.11463 -0.11464 -0.06495 D30 2.06026 -0.00036 0.00000 -0.10721 -0.10731 1.95296 D31 1.12095 -0.00053 0.00000 0.01233 0.01220 1.13315 D32 -1.64355 -0.00034 0.00000 0.01764 0.01762 -1.62593 D33 -0.59327 -0.00039 0.00000 0.02190 0.02198 -0.57129 D34 2.92542 -0.00021 0.00000 0.02721 0.02740 2.95282 D35 3.05310 0.00050 0.00000 0.06007 0.05991 3.11301 D36 0.28861 0.00068 0.00000 0.06538 0.06533 0.35393 D37 -1.12393 0.00037 0.00000 0.01578 0.01590 -1.10803 D38 0.58791 0.00023 0.00000 0.03547 0.03530 0.62321 D39 -3.06904 -0.00016 0.00000 -0.00394 -0.00391 -3.07295 D40 1.63979 0.00025 0.00000 0.01584 0.01600 1.65579 D41 -2.93156 0.00011 0.00000 0.03553 0.03540 -2.89616 D42 -0.30532 -0.00028 0.00000 -0.00389 -0.00381 -0.30914 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.147637 0.001800 NO RMS Displacement 0.033788 0.001200 NO Predicted change in Energy=-3.518542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680313 2.743013 0.022818 2 6 0 1.429564 1.575293 -0.061700 3 6 0 0.916992 0.381211 -0.567131 4 6 0 -0.696401 -0.119952 0.849483 5 6 0 -0.624694 0.893433 1.802026 6 6 0 -0.892385 2.224667 1.473231 7 1 0 1.107213 3.626916 0.489516 8 1 0 2.309197 1.490628 0.581964 9 1 0 -0.022974 0.718391 2.694752 10 1 0 -1.668409 2.428467 0.739968 11 1 0 -0.766000 3.001762 2.222700 12 1 0 -0.064191 2.955982 -0.739342 13 1 0 1.521115 -0.521401 -0.531976 14 1 0 0.195067 0.405863 -1.378679 15 1 0 -1.428490 -0.026837 0.051716 16 1 0 -0.455756 -1.141288 1.133515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389996 0.000000 3 C 2.445846 1.394282 0.000000 4 C 3.282573 2.867724 2.204767 0.000000 5 C 2.879161 2.856288 2.872642 1.392634 0.000000 6 C 2.201308 2.858172 3.291694 2.434073 1.397121 7 H 1.086893 2.148698 3.418667 4.173922 3.492007 8 H 2.129408 1.093264 2.118834 3.420402 3.233096 9 H 3.425338 3.231436 3.411321 2.135730 1.090719 10 H 2.475830 3.311799 3.547402 2.729695 2.138606 11 H 2.645420 3.474737 4.181256 3.411110 2.154526 12 H 1.086522 2.144016 2.760764 3.519293 3.320665 13 H 3.416306 2.150737 1.086697 2.643287 3.471861 14 H 2.768019 2.150810 1.086459 2.456807 3.320635 15 H 3.481372 3.278438 2.459829 1.086764 2.134612 16 H 4.196677 3.516076 2.663577 1.087065 2.148380 6 7 8 9 10 6 C 0.000000 7 H 2.632943 0.000000 8 H 3.403424 2.452965 0.000000 9 H 2.125290 3.820983 3.240254 0.000000 10 H 1.086932 3.033659 4.089726 3.074573 0.000000 11 H 1.086993 2.627484 3.798997 2.447183 1.827977 12 H 2.473095 1.825495 3.086435 4.098965 2.245026 13 H 4.169739 4.292237 2.431090 3.785904 4.526878 14 H 3.553025 3.833712 3.080646 4.091218 3.471619 15 H 2.716133 4.468934 4.068681 3.084879 2.561205 16 H 3.411115 5.058990 3.856962 2.466408 3.790588 11 12 13 14 15 11 H 0.000000 12 H 3.044391 0.000000 13 H 5.023128 3.827321 0.000000 14 H 4.542276 2.641793 1.826233 0.000000 15 H 3.784768 3.374061 3.047205 2.206625 0.000000 16 H 4.295048 4.522006 2.658221 3.021319 1.832622 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 -1.102856 1.219778 0.188964 2 6 0 -1.425374 0.006188 -0.407082 3 6 0 -1.105176 -1.225914 0.161619 4 6 0 1.099343 -1.214475 0.192606 5 6 0 1.430872 -0.006527 -0.415983 6 6 0 1.098328 1.219449 0.165692 7 1 0 -1.313854 2.150639 -0.330953 8 1 0 -1.621161 0.006777 -1.482671 9 1 0 1.619056 -0.006618 -1.490346 10 1 0 1.133089 1.302336 1.248902 11 1 0 1.313419 2.144159 -0.363648 12 1 0 -1.111814 1.301537 1.272369 13 1 0 -1.307043 -2.141209 -0.388285 14 1 0 -1.118524 -1.340073 1.241982 15 1 0 1.086283 -1.258271 1.278409 16 1 0 1.349718 -2.150273 -0.300653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427674 3.5736403 2.2833960 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2198415343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542865326 A.U. after 12 cycles Convg = 0.4539D-08 -V/T = 2.0102 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 -0.002091542 0.001991925 0.001961357 2 6 0.003752009 -0.004564240 -0.001358903 3 6 -0.000615037 0.000401502 0.000836596 4 6 -0.000563697 0.000251943 0.002385654 5 6 -0.000325735 0.004205016 -0.001315093 6 6 -0.000335510 -0.002008523 0.000524602 7 1 0.000725505 0.000050509 -0.000712047 8 1 -0.001725761 0.001132647 0.000236549 9 1 0.000107081 -0.001498584 -0.000192462 10 1 0.000599103 0.000788328 -0.000560354 11 1 -0.000286894 -0.000105306 0.000176851 12 1 -0.000299867 -0.000547174 -0.000220374 13 1 0.000789296 0.000366803 -0.000793560 14 1 0.000065046 0.000688774 -0.000186659 15 1 -0.000336488 -0.000989828 0.000330917 16 1 0.000542490 -0.000163792 -0.001113074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564240 RMS 0.001402118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002271243 RMS 0.000591188 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08204 0.00244 0.00704 0.00852 0.01342 Eigenvalues --- 0.01752 0.01807 0.02847 0.03294 0.03856 Eigenvalues --- 0.04058 0.04191 0.04371 0.04817 0.04952 Eigenvalues --- 0.05244 0.05569 0.05850 0.06327 0.06606 Eigenvalues --- 0.06713 0.07982 0.09227 0.10118 0.12285 Eigenvalues --- 0.13400 0.15137 0.24358 0.30439 0.32168 Eigenvalues --- 0.34382 0.34507 0.34731 0.34906 0.35082 Eigenvalues --- 0.35152 0.35261 0.35342 0.36465 0.38691 Eigenvalues --- 0.40752 0.457021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60503 -0.58460 -0.15852 -0.14969 0.14147 D4 R1 D17 D42 D39 1 0.14083 0.13616 0.12468 -0.12093 -0.12030 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05283 0.13616 0.00104 -0.08204 2 R2 -0.58427 -0.58460 0.00030 0.00244 3 R3 0.00410 -0.00236 -0.00007 0.00704 4 R4 0.00301 -0.00129 0.00044 0.00852 5 R5 -0.05345 -0.14969 -0.00078 0.01342 6 R6 0.00000 -0.00333 -0.00036 0.01752 7 R7 0.58380 0.60503 0.00047 0.01807 8 R8 -0.00411 0.00023 0.00003 0.02847 9 R9 -0.00302 0.00049 -0.00198 0.03294 10 R10 -0.05259 -0.15852 0.00080 0.03856 11 R11 -0.00302 0.00191 0.00055 0.04058 12 R12 -0.00411 0.00030 0.00030 0.04191 13 R13 0.05311 0.14147 -0.00043 0.04371 14 R14 0.00000 0.00176 0.00029 0.04817 15 R15 0.00301 -0.00049 -0.00147 0.04952 16 R16 0.00410 -0.00299 -0.00014 0.05244 17 A1 0.10926 0.10451 0.00061 0.05569 18 A2 -0.04431 -0.03022 -0.00141 0.05850 19 A3 -0.01305 -0.03261 -0.00016 0.06327 20 A4 0.04419 -0.01143 0.00093 0.06606 21 A5 -0.00146 0.03149 0.00031 0.06713 22 A6 -0.02018 -0.00056 0.00002 0.07982 23 A7 0.00161 0.01069 -0.00129 0.09227 24 A8 -0.00729 -0.00937 -0.00005 0.10118 25 A9 0.00558 -0.01838 -0.00058 0.12285 26 A10 -0.10910 -0.09200 -0.00212 0.13400 27 A11 0.04374 0.03031 -0.00133 0.15137 28 A12 0.01294 0.04515 0.00048 0.24358 29 A13 -0.04357 -0.00744 -0.00064 0.30439 30 A14 0.00085 -0.04517 -0.00131 0.32168 31 A15 0.01952 -0.00371 -0.00017 0.34382 32 A16 -0.10879 -0.11528 -0.00011 0.34507 33 A17 -0.00130 -0.01625 0.00003 0.34731 34 A18 -0.04380 0.01637 -0.00028 0.34906 35 A19 0.01305 0.03136 0.00028 0.35082 36 A20 0.04777 0.02944 -0.00025 0.35152 37 A21 0.02127 0.00112 0.00007 0.35261 38 A22 -0.00182 0.02535 0.00026 0.35342 39 A23 0.00725 -0.03282 -0.00087 0.36465 40 A24 -0.00547 0.00974 -0.00214 0.38691 41 A25 0.10971 0.09916 -0.00117 0.40752 42 A26 0.00070 0.04363 -0.00026 0.45702 43 A27 0.04315 0.01899 0.000001000.00000 44 A28 -0.01591 -0.04894 0.000001000.00000 45 A29 -0.04613 -0.04345 0.000001000.00000 46 A30 -0.02169 0.00600 0.000001000.00000 47 D1 0.05319 0.03798 0.000001000.00000 48 D2 0.05243 0.09571 0.000001000.00000 49 D3 0.16427 0.08311 0.000001000.00000 50 D4 0.16352 0.14083 0.000001000.00000 51 D5 -0.00720 -0.05249 0.000001000.00000 52 D6 -0.00795 0.00523 0.000001000.00000 53 D7 -0.00180 -0.01374 0.000001000.00000 54 D8 -0.00370 0.00774 0.000001000.00000 55 D9 0.01319 -0.01118 0.000001000.00000 56 D10 -0.01441 -0.01689 0.000001000.00000 57 D11 -0.01632 0.00459 0.000001000.00000 58 D12 0.00058 -0.01433 0.000001000.00000 59 D13 0.00170 -0.02203 0.000001000.00000 60 D14 -0.00020 -0.00054 0.000001000.00000 61 D15 0.01669 -0.01947 0.000001000.00000 62 D16 0.05497 0.06491 0.000001000.00000 63 D17 0.16545 0.12468 0.000001000.00000 64 D18 -0.00624 -0.03066 0.000001000.00000 65 D19 0.05322 0.00953 0.000001000.00000 66 D20 0.16370 0.06930 0.000001000.00000 67 D21 -0.00799 -0.08604 0.000001000.00000 68 D22 0.00034 -0.00014 0.000001000.00000 69 D23 -0.00153 0.01193 0.000001000.00000 70 D24 0.01526 0.01082 0.000001000.00000 71 D25 -0.01433 -0.00729 0.000001000.00000 72 D26 -0.01619 0.00478 0.000001000.00000 73 D27 0.00059 0.00367 0.000001000.00000 74 D28 0.00185 -0.02176 0.000001000.00000 75 D29 -0.00002 -0.00970 0.000001000.00000 76 D30 0.01676 -0.01081 0.000001000.00000 77 D31 -0.05456 -0.05470 0.000001000.00000 78 D32 -0.05334 -0.06309 0.000001000.00000 79 D33 0.00554 0.02096 0.000001000.00000 80 D34 0.00676 0.01256 0.000001000.00000 81 D35 -0.16402 -0.10252 0.000001000.00000 82 D36 -0.16280 -0.11091 0.000001000.00000 83 D37 -0.05416 -0.04673 0.000001000.00000 84 D38 0.00556 0.04646 0.000001000.00000 85 D39 -0.16443 -0.12030 0.000001000.00000 86 D40 -0.05272 -0.04737 0.000001000.00000 87 D41 0.00699 0.04583 0.000001000.00000 88 D42 -0.16300 -0.12093 0.000001000.00000 RFO step: Lambda0=1.309455341D-05 Lambda=-4.56921709D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01567494 RMS(Int)= 0.00020724 Iteration 2 RMS(Cart)= 0.00019652 RMS(Int)= 0.00009005 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62671 0.00227 0.00000 0.00858 0.00855 2.63526 R2 4.15987 -0.00026 0.00000 0.02398 0.02395 4.18382 R3 2.05393 0.00002 0.00000 0.00031 0.00031 2.05424 R4 2.05323 0.00025 0.00000 0.00041 0.00041 2.05364 R5 2.63481 -0.00142 0.00000 -0.00233 -0.00234 2.63247 R6 2.06597 -0.00134 0.00000 -0.00401 -0.00401 2.06196 R7 4.16641 0.00074 0.00000 0.00773 0.00776 4.17417 R8 2.05356 0.00011 0.00000 0.00085 0.00085 2.05441 R9 2.05311 0.00011 0.00000 0.00029 0.00029 2.05340 R10 2.63170 0.00004 0.00000 0.00126 0.00129 2.63298 R11 2.05369 -0.00010 0.00000 -0.00029 -0.00029 2.05340 R12 2.05426 -0.00002 0.00000 -0.00081 -0.00081 2.05344 R13 2.64018 -0.00147 0.00000 -0.01120 -0.01118 2.62899 R14 2.06116 0.00014 0.00000 0.00247 0.00247 2.06363 R15 2.05400 0.00010 0.00000 -0.00022 -0.00022 2.05378 R16 2.05412 0.00001 0.00000 -0.00019 -0.00019 2.05393 A1 1.80015 0.00040 0.00000 0.00381 0.00374 1.80389 A2 2.09161 -0.00048 0.00000 -0.01273 -0.01281 2.07880 A3 2.08445 -0.00011 0.00000 0.00308 0.00308 2.08754 A4 1.76113 0.00051 0.00000 0.01915 0.01929 1.78042 A5 1.58959 -0.00024 0.00000 -0.01196 -0.01195 1.57764 A6 1.99427 0.00027 0.00000 0.00454 0.00457 1.99884 A7 2.14521 -0.00025 0.00000 -0.00650 -0.00653 2.13868 A8 2.05213 -0.00127 0.00000 -0.01651 -0.01648 2.03565 A9 2.02962 0.00142 0.00000 0.02316 0.02316 2.05277 A10 1.80367 -0.00024 0.00000 0.00250 0.00243 1.80610 A11 2.08891 -0.00053 0.00000 -0.00632 -0.00642 2.08249 A12 2.08935 -0.00007 0.00000 -0.01092 -0.01098 2.07837 A13 1.76932 0.00097 0.00000 0.01280 0.01284 1.78216 A14 1.56965 0.00017 0.00000 0.00953 0.00962 1.57927 A15 1.99589 0.00019 0.00000 0.00545 0.00526 2.00115 A16 1.80945 0.00009 0.00000 -0.00373 -0.00374 1.80571 A17 1.57261 0.00042 0.00000 0.00230 0.00238 1.57499 A18 1.79205 -0.00090 0.00000 -0.02645 -0.02637 1.76568 A19 2.06512 -0.00022 0.00000 0.00564 0.00555 2.07067 A20 2.08698 0.00088 0.00000 0.01622 0.01604 2.10302 A21 2.00582 -0.00052 0.00000 -0.00789 -0.00807 1.99774 A22 2.12061 0.00065 0.00000 0.00828 0.00811 2.12872 A23 2.06173 -0.00161 0.00000 -0.01524 -0.01545 2.04629 A24 2.03894 0.00103 0.00000 0.01653 0.01651 2.05546 A25 1.81578 -0.00036 0.00000 -0.01149 -0.01145 1.80433 A26 1.59223 -0.00049 0.00000 -0.01751 -0.01749 1.57474 A27 1.77510 0.00033 0.00000 -0.00059 -0.00050 1.77461 A28 2.06487 0.00049 0.00000 0.01023 0.00998 2.07485 A29 2.09053 -0.00004 0.00000 0.00629 0.00619 2.09672 A30 1.99776 -0.00017 0.00000 -0.00106 -0.00121 1.99655 D1 1.12975 -0.00004 0.00000 -0.00974 -0.00980 1.11995 D2 -1.64434 0.00000 0.00000 -0.01491 -0.01495 -1.65928 D3 3.06656 0.00065 0.00000 0.01080 0.01071 3.07727 D4 0.29247 0.00068 0.00000 0.00563 0.00556 0.29803 D5 -0.59553 0.00005 0.00000 0.00121 0.00120 -0.59433 D6 2.91356 0.00008 0.00000 -0.00395 -0.00395 2.90962 D7 -0.01810 -0.00002 0.00000 0.01631 0.01637 -0.00173 D8 -2.10591 -0.00033 0.00000 0.01279 0.01279 -2.09312 D9 2.16482 -0.00008 0.00000 0.01814 0.01818 2.18300 D10 -2.18975 0.00014 0.00000 0.02086 0.02084 -2.16891 D11 2.00563 -0.00017 0.00000 0.01735 0.01725 2.02288 D12 -0.00683 0.00008 0.00000 0.02270 0.02265 0.01582 D13 2.08678 -0.00014 0.00000 0.01675 0.01679 2.10358 D14 -0.00102 -0.00045 0.00000 0.01323 0.01320 0.01218 D15 -2.01348 -0.00020 0.00000 0.01858 0.01860 -1.99488 D16 -1.10353 0.00048 0.00000 -0.00739 -0.00741 -1.11094 D17 -3.05174 -0.00031 0.00000 -0.02209 -0.02202 -3.07376 D18 0.60165 0.00051 0.00000 0.00205 0.00200 0.60366 D19 1.67493 -0.00007 0.00000 -0.00992 -0.00997 1.66496 D20 -0.27328 -0.00086 0.00000 -0.02461 -0.02459 -0.29787 D21 -2.90307 -0.00004 0.00000 -0.00047 -0.00056 -2.90363 D22 -0.04143 0.00057 0.00000 0.02363 0.02370 -0.01773 D23 2.03998 0.00048 0.00000 0.02961 0.02961 2.06959 D24 -2.22529 -0.00005 0.00000 0.01915 0.01915 -2.20614 D25 2.13209 0.00031 0.00000 0.02312 0.02314 2.15523 D26 -2.06968 0.00021 0.00000 0.02910 0.02905 -2.04063 D27 -0.05177 -0.00031 0.00000 0.01864 0.01859 -0.03318 D28 -2.14637 0.00063 0.00000 0.03199 0.03207 -2.11430 D29 -0.06495 0.00054 0.00000 0.03797 0.03797 -0.02698 D30 1.95296 0.00001 0.00000 0.02751 0.02752 1.98048 D31 1.13315 0.00033 0.00000 0.00336 0.00336 1.13650 D32 -1.62593 -0.00009 0.00000 -0.02842 -0.02819 -1.65412 D33 -0.57129 -0.00015 0.00000 0.00101 0.00095 -0.57034 D34 2.95282 -0.00057 0.00000 -0.03078 -0.03059 2.92223 D35 3.11301 -0.00029 0.00000 -0.02433 -0.02452 3.08849 D36 0.35393 -0.00071 0.00000 -0.05611 -0.05607 0.29786 D37 -1.10803 0.00003 0.00000 -0.01759 -0.01761 -1.12563 D38 0.62321 -0.00059 0.00000 -0.04160 -0.04179 0.58142 D39 -3.07295 -0.00010 0.00000 -0.01174 -0.01179 -3.08474 D40 1.65579 -0.00010 0.00000 0.00721 0.00745 1.66324 D41 -2.89616 -0.00073 0.00000 -0.01680 -0.01673 -2.91290 D42 -0.30914 -0.00023 0.00000 0.01306 0.01326 -0.29588 Item Value Threshold Converged? Maximum Force 0.002271 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.055444 0.001800 NO RMS Displacement 0.015689 0.001200 NO Predicted change in Energy=-2.271788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688223 2.740892 0.027478 2 6 0 1.434572 1.566304 -0.061940 3 6 0 0.907673 0.380552 -0.568832 4 6 0 -0.697536 -0.123039 0.862540 5 6 0 -0.626602 0.902290 1.803282 6 6 0 -0.906423 2.224674 1.473968 7 1 0 1.135854 3.618077 0.487767 8 1 0 2.313655 1.495232 0.580518 9 1 0 -0.034973 0.716041 2.702064 10 1 0 -1.662258 2.429279 0.720299 11 1 0 -0.790680 3.008483 2.218002 12 1 0 -0.059558 2.960824 -0.729789 13 1 0 1.515730 -0.520549 -0.555921 14 1 0 0.184011 0.427559 -1.378051 15 1 0 -1.435112 -0.050670 0.067887 16 1 0 -0.426416 -1.139801 1.133589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394521 0.000000 3 C 2.444371 1.393044 0.000000 4 C 3.289340 2.873052 2.208874 0.000000 5 C 2.874492 2.858043 2.872827 1.393315 0.000000 6 C 2.213980 2.876234 3.296174 2.435002 1.391203 7 H 1.087057 2.145037 3.413215 4.183028 3.494615 8 H 2.121214 1.091141 2.130798 3.430103 3.239111 9 H 3.431683 3.243799 3.420511 2.127650 1.092027 10 H 2.470195 3.308622 3.530394 2.732261 2.139422 11 H 2.656530 3.497107 4.190092 3.413559 2.152897 12 H 1.086738 2.150146 2.760298 3.528844 3.312936 13 H 3.414985 2.146057 1.087145 2.658682 3.489971 14 H 2.753408 2.143080 1.086615 2.469925 3.317128 15 H 3.507564 3.296445 2.465767 1.086614 2.138554 16 H 4.186368 3.495078 2.643767 1.086636 2.158401 6 7 8 9 10 6 C 0.000000 7 H 2.661778 0.000000 8 H 3.420415 2.429463 0.000000 9 H 2.131577 3.833506 3.259470 0.000000 10 H 1.086814 3.049056 4.086546 3.083931 0.000000 11 H 1.086895 2.660235 3.822064 2.461849 1.827085 12 H 2.472982 1.828506 3.081720 4.100886 2.225745 13 H 4.186111 4.285069 2.447764 3.814224 4.519937 14 H 3.542976 3.816633 3.084039 4.096159 3.437828 15 H 2.726493 4.499541 4.087279 3.080117 2.574370 16 H 3.415546 5.049275 3.841520 2.461197 3.799531 11 12 13 14 15 11 H 0.000000 12 H 3.037479 0.000000 13 H 5.046607 3.825143 0.000000 14 H 4.532415 2.626214 1.829832 0.000000 15 H 3.794299 3.405515 3.052441 2.222836 0.000000 16 H 4.303127 4.519058 2.647612 3.022842 1.827400 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 -1.095249 1.228991 0.182070 2 6 0 -1.430243 0.010819 -0.408289 3 6 0 -1.113433 -1.215292 0.172102 4 6 0 1.095397 -1.224747 0.182428 5 6 0 1.427700 -0.011523 -0.416729 6 6 0 1.118631 1.210125 0.172763 7 1 0 -1.315835 2.151959 -0.348180 8 1 0 -1.631485 0.025867 -1.480607 9 1 0 1.627615 -0.022334 -1.490247 10 1 0 1.128135 1.287205 1.256799 11 1 0 1.344364 2.138574 -0.345279 12 1 0 -1.097363 1.319361 1.265042 13 1 0 -1.342937 -2.132997 -0.363649 14 1 0 -1.128092 -1.306652 1.254770 15 1 0 1.094621 -1.286925 1.267261 16 1 0 1.304162 -2.164302 -0.321983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429421 3.5575617 2.2769699 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0454375486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543004289 A.U. after 12 cycles Convg = 0.6230D-08 -V/T = 2.0102 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 0.001643333 -0.000782613 0.000402162 2 6 -0.001066986 0.002613245 -0.000696414 3 6 0.000791099 -0.000121636 0.000648700 4 6 0.000774619 0.000558496 -0.001263933 5 6 -0.000895470 -0.002474873 0.001283596 6 6 0.000310122 0.001359850 -0.000321478 7 1 -0.000476577 0.000439611 -0.000269766 8 1 -0.000412198 -0.001078960 0.000296426 9 1 0.000228877 0.000813488 -0.000858382 10 1 0.000088066 -0.000048031 -0.000007893 11 1 -0.000055054 -0.000325863 0.000328841 12 1 0.000064349 -0.000525280 -0.000065993 13 1 -0.000355835 -0.000178528 -0.000538176 14 1 -0.000109853 -0.000107360 0.000106719 15 1 -0.000245370 -0.000301220 0.000001758 16 1 -0.000283120 0.000159674 0.000953832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613245 RMS 0.000812004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001294053 RMS 0.000337490 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08215 -0.00072 0.00813 0.00939 0.01434 Eigenvalues --- 0.01774 0.01844 0.02844 0.03376 0.03967 Eigenvalues --- 0.04103 0.04190 0.04368 0.04812 0.05061 Eigenvalues --- 0.05249 0.05597 0.06038 0.06326 0.06600 Eigenvalues --- 0.06774 0.07981 0.09332 0.10179 0.12282 Eigenvalues --- 0.13702 0.15216 0.24301 0.30451 0.32189 Eigenvalues --- 0.34384 0.34509 0.34731 0.34906 0.35088 Eigenvalues --- 0.35152 0.35261 0.35344 0.36454 0.38810 Eigenvalues --- 0.40788 0.457281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60190 -0.58733 -0.15833 -0.14959 0.14135 D4 R1 D17 D42 D39 1 0.14015 0.13684 0.12495 -0.12296 -0.11947 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 0.13684 -0.00010 -0.08215 2 R2 -0.58430 -0.58733 0.00020 -0.00072 3 R3 0.00409 -0.00239 0.00005 0.00813 4 R4 0.00301 -0.00130 -0.00044 0.00939 5 R5 -0.05344 -0.14959 0.00030 0.01434 6 R6 0.00000 -0.00288 -0.00010 0.01774 7 R7 0.58360 0.60190 0.00047 0.01844 8 R8 -0.00411 0.00023 -0.00006 0.02844 9 R9 -0.00302 0.00047 0.00032 0.03376 10 R10 -0.05266 -0.15833 -0.00029 0.03967 11 R11 -0.00302 0.00185 0.00034 0.04103 12 R12 -0.00411 0.00030 -0.00022 0.04190 13 R13 0.05269 0.14135 -0.00022 0.04368 14 R14 0.00000 0.00233 0.00018 0.04812 15 R15 0.00301 -0.00039 -0.00048 0.05061 16 R16 0.00409 -0.00297 -0.00025 0.05249 17 A1 0.10988 0.10498 -0.00021 0.05597 18 A2 -0.04592 -0.03154 0.00077 0.06038 19 A3 -0.01305 -0.03205 -0.00016 0.06326 20 A4 0.04462 -0.01183 -0.00024 0.06600 21 A5 -0.00150 0.03145 -0.00068 0.06774 22 A6 -0.02047 -0.00111 -0.00026 0.07981 23 A7 0.00061 0.00811 0.00067 0.09332 24 A8 -0.00667 -0.00867 0.00026 0.10179 25 A9 0.00600 -0.01648 -0.00044 0.12282 26 A10 -0.10945 -0.09221 0.00137 0.13702 27 A11 0.04616 0.03272 0.00082 0.15216 28 A12 0.01371 0.04547 0.00070 0.24301 29 A13 -0.04427 -0.00923 0.00008 0.30451 30 A14 0.00025 -0.04482 0.00038 0.32189 31 A15 0.02082 -0.00212 0.00013 0.34384 32 A16 -0.10860 -0.11485 0.00014 0.34509 33 A17 -0.00084 -0.01588 -0.00002 0.34731 34 A18 -0.04252 0.01689 0.00000 0.34906 35 A19 0.01285 0.03169 0.00030 0.35088 36 A20 0.04447 0.02657 0.00005 0.35152 37 A21 0.01995 0.00011 -0.00008 0.35261 38 A22 -0.00068 0.02594 -0.00012 0.35344 39 A23 0.00705 -0.03414 -0.00096 0.36454 40 A24 -0.00647 0.00928 0.00119 0.38810 41 A25 0.10896 0.09926 0.00078 0.40788 42 A26 0.00029 0.04475 -0.00068 0.45728 43 A27 0.04280 0.01818 0.000001000.00000 44 A28 -0.01333 -0.04698 0.000001000.00000 45 A29 -0.04476 -0.04228 0.000001000.00000 46 A30 -0.02025 0.00735 0.000001000.00000 47 D1 0.05368 0.04022 0.000001000.00000 48 D2 0.05271 0.09684 0.000001000.00000 49 D3 0.16360 0.08354 0.000001000.00000 50 D4 0.16263 0.14015 0.000001000.00000 51 D5 -0.00718 -0.05090 0.000001000.00000 52 D6 -0.00815 0.00572 0.000001000.00000 53 D7 -0.00075 -0.01524 0.000001000.00000 54 D8 -0.00235 0.00715 0.000001000.00000 55 D9 0.01405 -0.01251 0.000001000.00000 56 D10 -0.01501 -0.01905 0.000001000.00000 57 D11 -0.01661 0.00333 0.000001000.00000 58 D12 -0.00021 -0.01632 0.000001000.00000 59 D13 0.00159 -0.02412 0.000001000.00000 60 D14 -0.00001 -0.00174 0.000001000.00000 61 D15 0.01639 -0.02140 0.000001000.00000 62 D16 0.05464 0.06435 0.000001000.00000 63 D17 0.16455 0.12495 0.000001000.00000 64 D18 -0.00595 -0.02929 0.000001000.00000 65 D19 0.05314 0.00879 0.000001000.00000 66 D20 0.16305 0.06939 0.000001000.00000 67 D21 -0.00745 -0.08484 0.000001000.00000 68 D22 0.00017 -0.00110 0.000001000.00000 69 D23 -0.00202 0.01121 0.000001000.00000 70 D24 0.01411 0.00946 0.000001000.00000 71 D25 -0.01441 -0.00794 0.000001000.00000 72 D26 -0.01660 0.00437 0.000001000.00000 73 D27 -0.00047 0.00263 0.000001000.00000 74 D28 0.00215 -0.02198 0.000001000.00000 75 D29 -0.00004 -0.00966 0.000001000.00000 76 D30 0.01609 -0.01141 0.000001000.00000 77 D31 -0.05479 -0.05448 0.000001000.00000 78 D32 -0.05326 -0.05923 0.000001000.00000 79 D33 0.00556 0.02134 0.000001000.00000 80 D34 0.00709 0.01659 0.000001000.00000 81 D35 -0.16577 -0.10393 0.000001000.00000 82 D36 -0.16425 -0.10869 0.000001000.00000 83 D37 -0.05407 -0.04560 0.000001000.00000 84 D38 0.00628 0.05109 0.000001000.00000 85 D39 -0.16470 -0.11947 0.000001000.00000 86 D40 -0.05301 -0.04909 0.000001000.00000 87 D41 0.00734 0.04760 0.000001000.00000 88 D42 -0.16364 -0.12296 0.000001000.00000 RFO step: Lambda0=1.195649254D-07 Lambda=-7.85925685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09986599 RMS(Int)= 0.00388281 Iteration 2 RMS(Cart)= 0.00513749 RMS(Int)= 0.00116907 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00116907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 -0.00129 0.00000 -0.01330 -0.01325 2.62202 R2 4.18382 0.00018 0.00000 0.02622 0.02627 4.21009 R3 2.05424 0.00004 0.00000 0.00012 0.00012 2.05436 R4 2.05364 -0.00011 0.00000 -0.00129 -0.00129 2.05235 R5 2.63247 0.00033 0.00000 -0.00318 -0.00320 2.62927 R6 2.06196 -0.00009 0.00000 -0.00045 -0.00045 2.06151 R7 4.17417 0.00001 0.00000 0.04031 0.04027 4.21443 R8 2.05441 -0.00006 0.00000 -0.00174 -0.00174 2.05267 R9 2.05340 -0.00001 0.00000 0.00096 0.00096 2.05437 R10 2.63298 -0.00029 0.00000 -0.00165 -0.00166 2.63133 R11 2.05340 0.00015 0.00000 -0.00046 -0.00046 2.05294 R12 2.05344 0.00002 0.00000 0.00120 0.00120 2.05465 R13 2.62899 0.00086 0.00000 0.00798 0.00795 2.63695 R14 2.06363 -0.00072 0.00000 -0.00635 -0.00635 2.05728 R15 2.05378 -0.00006 0.00000 -0.00039 -0.00039 2.05339 R16 2.05393 -0.00002 0.00000 -0.00111 -0.00111 2.05282 A1 1.80389 -0.00012 0.00000 -0.00471 -0.00880 1.79509 A2 2.07880 0.00050 0.00000 0.01132 0.01199 2.09079 A3 2.08754 -0.00040 0.00000 -0.00052 -0.00050 2.08704 A4 1.78042 -0.00010 0.00000 0.01353 0.01549 1.79591 A5 1.57764 0.00010 0.00000 -0.02244 -0.02150 1.55614 A6 1.99884 -0.00006 0.00000 -0.00487 -0.00506 1.99378 A7 2.13868 0.00060 0.00000 0.01065 0.00830 2.14699 A8 2.03565 0.00062 0.00000 0.02510 0.02607 2.06172 A9 2.05277 -0.00127 0.00000 -0.02972 -0.02886 2.02391 A10 1.80610 -0.00002 0.00000 -0.01933 -0.02307 1.78302 A11 2.08249 0.00024 0.00000 0.02826 0.02835 2.11084 A12 2.07837 0.00004 0.00000 0.00141 0.00133 2.07970 A13 1.78216 -0.00010 0.00000 -0.03425 -0.03184 1.75032 A14 1.57927 -0.00002 0.00000 0.01096 0.01186 1.59113 A15 2.00115 -0.00023 0.00000 -0.00849 -0.00896 1.99219 A16 1.80571 -0.00007 0.00000 0.00189 -0.00221 1.80350 A17 1.57499 0.00008 0.00000 -0.02487 -0.02380 1.55119 A18 1.76568 0.00064 0.00000 0.03657 0.03888 1.80456 A19 2.07067 0.00019 0.00000 0.01789 0.01815 2.08881 A20 2.10302 -0.00060 0.00000 -0.03224 -0.03171 2.07131 A21 1.99774 0.00011 0.00000 0.00887 0.00879 2.00653 A22 2.12872 0.00008 0.00000 0.00014 -0.00192 2.12680 A23 2.04629 0.00048 0.00000 0.01708 0.01775 2.06404 A24 2.05546 -0.00067 0.00000 -0.00713 -0.00655 2.04891 A25 1.80433 0.00002 0.00000 -0.00834 -0.01226 1.79207 A26 1.57474 0.00003 0.00000 0.01185 0.01256 1.58730 A27 1.77461 0.00017 0.00000 -0.00378 -0.00171 1.77289 A28 2.07485 -0.00006 0.00000 -0.01704 -0.01682 2.05803 A29 2.09672 -0.00016 0.00000 0.00599 0.00666 2.10338 A30 1.99655 0.00013 0.00000 0.01144 0.01118 2.00773 D1 1.11995 -0.00015 0.00000 -0.04985 -0.05094 1.06902 D2 -1.65928 0.00023 0.00000 -0.06266 -0.06310 -1.72238 D3 3.07727 -0.00013 0.00000 -0.03086 -0.03199 3.04528 D4 0.29803 0.00025 0.00000 -0.04367 -0.04415 0.25388 D5 -0.59433 -0.00006 0.00000 -0.02001 -0.01989 -0.61422 D6 2.90962 0.00032 0.00000 -0.03282 -0.03205 2.87757 D7 -0.00173 0.00020 0.00000 0.15480 0.15464 0.15291 D8 -2.09312 0.00025 0.00000 0.17038 0.17040 -1.92273 D9 2.18300 0.00010 0.00000 0.15629 0.15619 2.33919 D10 -2.16891 -0.00026 0.00000 0.13838 0.13832 -2.03059 D11 2.02288 -0.00021 0.00000 0.15395 0.15409 2.17696 D12 0.01582 -0.00036 0.00000 0.13987 0.13987 0.15569 D13 2.10358 -0.00021 0.00000 0.14728 0.14721 2.25078 D14 0.01218 -0.00015 0.00000 0.16285 0.16297 0.17515 D15 -1.99488 -0.00031 0.00000 0.14877 0.14876 -1.84612 D16 -1.11094 -0.00015 0.00000 -0.09601 -0.09461 -1.20555 D17 -3.07376 -0.00014 0.00000 -0.05350 -0.05177 -3.12554 D18 0.60366 -0.00017 0.00000 -0.09405 -0.09388 0.50978 D19 1.66496 -0.00016 0.00000 -0.07229 -0.07214 1.59282 D20 -0.29787 -0.00014 0.00000 -0.02979 -0.02930 -0.32717 D21 -2.90363 -0.00018 0.00000 -0.07033 -0.07141 -2.97504 D22 -0.01773 -0.00017 0.00000 0.15392 0.15338 0.13565 D23 2.06959 0.00005 0.00000 0.16584 0.16546 2.23504 D24 -2.20614 0.00024 0.00000 0.17300 0.17251 -2.03363 D25 2.15523 0.00005 0.00000 0.16213 0.16219 2.31742 D26 -2.04063 0.00026 0.00000 0.17406 0.17427 -1.86637 D27 -0.03318 0.00046 0.00000 0.18121 0.18132 0.14814 D28 -2.11430 -0.00020 0.00000 0.15224 0.15221 -1.96209 D29 -0.02698 0.00001 0.00000 0.16417 0.16429 0.13731 D30 1.98048 0.00021 0.00000 0.17132 0.17134 2.15182 D31 1.13650 -0.00033 0.00000 -0.06843 -0.06965 1.06686 D32 -1.65412 0.00012 0.00000 -0.09959 -0.10002 -1.75414 D33 -0.57034 -0.00045 0.00000 -0.04578 -0.04572 -0.61606 D34 2.92223 0.00000 0.00000 -0.07695 -0.07609 2.84614 D35 3.08849 0.00013 0.00000 -0.03685 -0.03826 3.05023 D36 0.29786 0.00059 0.00000 -0.06802 -0.06863 0.22924 D37 -1.12563 0.00004 0.00000 -0.08065 -0.07915 -1.20478 D38 0.58142 0.00006 0.00000 -0.07690 -0.07663 0.50480 D39 -3.08474 -0.00011 0.00000 -0.07281 -0.07135 3.12709 D40 1.66324 -0.00020 0.00000 -0.04469 -0.04439 1.61885 D41 -2.91290 -0.00018 0.00000 -0.04094 -0.04186 -2.95476 D42 -0.29588 -0.00035 0.00000 -0.03685 -0.03659 -0.33247 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.276829 0.001800 NO RMS Displacement 0.100164 0.001200 NO Predicted change in Energy=-4.273002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752078 2.757720 0.075752 2 6 0 1.432019 1.556219 -0.063039 3 6 0 0.856880 0.420089 -0.623646 4 6 0 -0.650454 -0.152406 0.917103 5 6 0 -0.620447 0.916847 1.808553 6 6 0 -0.945275 2.214957 1.412863 7 1 0 1.220370 3.585734 0.601990 8 1 0 2.312065 1.388425 0.559406 9 1 0 -0.058383 0.801048 2.733687 10 1 0 -1.651235 2.336099 0.595760 11 1 0 -0.927574 3.030862 2.129833 12 1 0 0.036565 3.059597 -0.683480 13 1 0 1.415811 -0.507960 -0.702413 14 1 0 0.078743 0.535586 -1.373981 15 1 0 -1.405705 -0.181126 0.136735 16 1 0 -0.305297 -1.125543 1.257739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387511 0.000000 3 C 2.442265 1.391351 0.000000 4 C 3.338233 2.866491 2.230182 0.000000 5 C 2.876671 2.850310 2.888746 1.392438 0.000000 6 C 2.227884 2.874674 3.258325 2.436617 1.395412 7 H 1.087121 2.146157 3.414033 4.192013 3.459387 8 H 2.131302 1.090905 2.110652 3.358366 3.222170 9 H 3.398534 3.257800 3.500646 2.135322 1.088668 10 H 2.494812 3.247874 3.383591 2.701386 2.132527 11 H 2.667412 3.542730 4.193096 3.417704 2.160233 12 H 1.086058 2.142985 2.764688 3.653878 3.351607 13 H 3.422096 2.160994 1.086224 2.649283 3.532898 14 H 2.737332 2.142806 1.087125 2.500826 3.280663 15 H 3.646445 3.333309 2.461489 1.086372 2.148755 16 H 4.194623 3.457538 2.698007 1.087272 2.138708 6 7 8 9 10 6 C 0.000000 7 H 2.688227 0.000000 8 H 3.467248 2.453931 0.000000 9 H 2.128448 3.732803 3.269791 0.000000 10 H 1.086606 3.131732 4.075188 3.076409 0.000000 11 H 1.086306 2.693668 3.957158 2.468238 1.832965 12 H 2.464159 1.825006 3.084717 4.097205 2.237983 13 H 4.178923 4.300929 2.447802 3.961507 4.379577 14 H 3.411070 3.809354 3.074581 4.118521 3.180338 15 H 2.753490 4.615405 4.057579 3.086114 2.570489 16 H 3.404787 4.995378 3.695712 2.439496 3.772630 11 12 13 14 15 11 H 0.000000 12 H 2.974074 0.000000 13 H 5.102580 3.824937 0.000000 14 H 4.417668 2.617098 1.824210 0.000000 15 H 3.810238 3.640766 2.961746 2.235962 0.000000 16 H 4.292258 4.626078 2.680638 3.135728 1.832886 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 -1.199782 1.164886 0.103366 2 6 0 -1.417808 -0.104216 -0.413385 3 6 0 -1.029318 -1.267367 0.243891 4 6 0 1.194406 -1.161398 0.111471 5 6 0 1.424663 0.107036 -0.414784 6 6 0 1.020950 1.265031 0.250976 7 1 0 -1.443030 2.040295 -0.493561 8 1 0 -1.599159 -0.199036 -1.484923 9 1 0 1.647184 0.191767 -1.477094 10 1 0 0.968140 1.235901 1.335907 11 1 0 1.223735 2.244299 -0.173253 12 1 0 -1.262320 1.325105 1.175719 13 1 0 -1.203665 -2.243841 -0.198809 14 1 0 -0.986536 -1.272836 1.330160 15 1 0 1.244352 -1.315287 1.185727 16 1 0 1.452633 -2.030198 -0.489084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452929 3.5357918 2.2747462 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9070932648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542229831 A.U. after 13 cycles Convg = 0.7797D-08 -V/T = 2.0102 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 -0.003814574 0.003654701 0.001447153 2 6 0.004968963 -0.006202657 -0.003127965 3 6 -0.001989928 -0.000064500 0.000384510 4 6 0.001986228 -0.000593174 0.001015842 5 6 -0.006034623 0.004778638 -0.001169108 6 6 0.001579683 -0.004185213 0.001244401 7 1 0.000331048 -0.000178194 -0.000212697 8 1 -0.000148953 0.001741134 0.001138036 9 1 0.002077905 -0.000587550 0.000122987 10 1 -0.000296258 0.001313550 0.000113037 11 1 0.000655501 0.000234276 -0.000023666 12 1 -0.000343282 -0.000510886 -0.000302017 13 1 0.001283630 0.000507725 0.000733401 14 1 0.000058728 0.000500042 -0.000174048 15 1 0.000387008 0.000314612 0.000157585 16 1 -0.000701076 -0.000722503 -0.001347452 ------------------------------------------------------------------- Cartesian Forces: Max 0.006202657 RMS 0.002103538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004408935 RMS 0.000860544 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08208 0.00216 0.00789 0.00964 0.01456 Eigenvalues --- 0.01801 0.01856 0.02831 0.03346 0.03963 Eigenvalues --- 0.04096 0.04208 0.04362 0.04831 0.05069 Eigenvalues --- 0.05249 0.05593 0.06067 0.06345 0.06590 Eigenvalues --- 0.06773 0.07981 0.09388 0.10274 0.12323 Eigenvalues --- 0.13882 0.15168 0.24327 0.30469 0.32189 Eigenvalues --- 0.34385 0.34508 0.34731 0.34906 0.35091 Eigenvalues --- 0.35152 0.35262 0.35345 0.36465 0.38875 Eigenvalues --- 0.40756 0.456911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60347 -0.58552 -0.15866 -0.14961 0.14157 D4 R1 D17 D42 D39 1 0.13930 0.13628 0.12322 -0.12223 -0.11872 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.13628 0.00033 -0.08208 2 R2 -0.58299 -0.58552 -0.00149 0.00216 3 R3 0.00412 -0.00243 0.00086 0.00789 4 R4 0.00304 -0.00133 -0.00081 0.00964 5 R5 -0.05241 -0.14961 -0.00082 0.01456 6 R6 0.00000 -0.00295 -0.00091 0.01801 7 R7 0.58422 0.60347 0.00039 0.01856 8 R8 -0.00408 0.00017 0.00040 0.02831 9 R9 -0.00300 0.00049 -0.00063 0.03346 10 R10 -0.05385 -0.15866 0.00015 0.03963 11 R11 -0.00300 0.00183 0.00040 0.04096 12 R12 -0.00409 0.00030 -0.00064 0.04208 13 R13 0.05253 0.14157 -0.00027 0.04362 14 R14 0.00001 0.00234 -0.00016 0.04831 15 R15 0.00303 -0.00040 0.00082 0.05069 16 R16 0.00412 -0.00299 0.00061 0.05249 17 A1 0.10781 0.10357 0.00016 0.05593 18 A2 -0.04354 -0.02858 -0.00182 0.06067 19 A3 -0.01377 -0.03281 0.00009 0.06345 20 A4 0.04268 -0.01421 0.00022 0.06590 21 A5 0.00106 0.03239 -0.00180 0.06773 22 A6 -0.01967 -0.00052 0.00012 0.07981 23 A7 -0.00823 -0.00130 -0.00186 0.09388 24 A8 -0.00266 -0.00352 -0.00105 0.10274 25 A9 0.01094 -0.01076 0.00003 0.12323 26 A10 -0.10967 -0.09220 -0.00366 0.13882 27 A11 0.04389 0.03189 -0.00092 0.15168 28 A12 0.00987 0.04073 0.00076 0.24327 29 A13 -0.04313 -0.00783 -0.00005 0.30469 30 A14 0.00206 -0.04458 -0.00056 0.32189 31 A15 0.01921 -0.00381 -0.00034 0.34385 32 A16 -0.10906 -0.11512 -0.00029 0.34508 33 A17 -0.00018 -0.01479 -0.00001 0.34731 34 A18 -0.04386 0.01421 -0.00007 0.34906 35 A19 0.01403 0.03370 -0.00101 0.35091 36 A20 0.04466 0.02645 -0.00025 0.35152 37 A21 0.02023 0.00054 0.00017 0.35262 38 A22 0.00844 0.03628 0.00032 0.35345 39 A23 0.00278 -0.03935 0.00091 0.36465 40 A24 -0.01105 0.00417 0.00462 0.38875 41 A25 0.10940 0.10190 -0.00251 0.40756 42 A26 0.00082 0.04360 0.00115 0.45691 43 A27 0.04344 0.01696 0.000001000.00000 44 A28 -0.01072 -0.04381 0.000001000.00000 45 A29 -0.04712 -0.04471 0.000001000.00000 46 A30 -0.02062 0.00714 0.000001000.00000 47 D1 0.05685 0.04228 0.000001000.00000 48 D2 0.05448 0.09656 0.000001000.00000 49 D3 0.16659 0.08503 0.000001000.00000 50 D4 0.16422 0.13930 0.000001000.00000 51 D5 -0.00472 -0.04835 0.000001000.00000 52 D6 -0.00709 0.00592 0.000001000.00000 53 D7 0.00569 -0.00977 0.000001000.00000 54 D8 0.00090 0.00938 0.000001000.00000 55 D9 0.01679 -0.01022 0.000001000.00000 56 D10 -0.01196 -0.01722 0.000001000.00000 57 D11 -0.01675 0.00193 0.000001000.00000 58 D12 -0.00086 -0.01768 0.000001000.00000 59 D13 0.00423 -0.02336 0.000001000.00000 60 D14 -0.00056 -0.00422 0.000001000.00000 61 D15 0.01533 -0.02382 0.000001000.00000 62 D16 0.05167 0.06165 0.000001000.00000 63 D17 0.16446 0.12322 0.000001000.00000 64 D18 -0.00821 -0.03381 0.000001000.00000 65 D19 0.05157 0.00975 0.000001000.00000 66 D20 0.16437 0.07132 0.000001000.00000 67 D21 -0.00830 -0.08571 0.000001000.00000 68 D22 -0.00724 -0.00601 0.000001000.00000 69 D23 -0.00540 0.01163 0.000001000.00000 70 D24 0.01142 0.00972 0.000001000.00000 71 D25 -0.01714 -0.00869 0.000001000.00000 72 D26 -0.01529 0.00895 0.000001000.00000 73 D27 0.00153 0.00704 0.000001000.00000 74 D28 -0.00166 -0.02274 0.000001000.00000 75 D29 0.00019 -0.00511 0.000001000.00000 76 D30 0.01700 -0.00701 0.000001000.00000 77 D31 -0.05518 -0.05566 0.000001000.00000 78 D32 -0.05373 -0.05986 0.000001000.00000 79 D33 0.00625 0.02084 0.000001000.00000 80 D34 0.00770 0.01664 0.000001000.00000 81 D35 -0.16392 -0.10549 0.000001000.00000 82 D36 -0.16247 -0.10968 0.000001000.00000 83 D37 -0.05371 -0.04495 0.000001000.00000 84 D38 0.00599 0.05063 0.000001000.00000 85 D39 -0.16500 -0.11872 0.000001000.00000 86 D40 -0.05277 -0.04846 0.000001000.00000 87 D41 0.00693 0.04711 0.000001000.00000 88 D42 -0.16406 -0.12223 0.000001000.00000 RFO step: Lambda0=1.335284041D-06 Lambda=-1.26823986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06143034 RMS(Int)= 0.00151146 Iteration 2 RMS(Cart)= 0.00196824 RMS(Int)= 0.00043846 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00043846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62202 0.00441 0.00000 0.01213 0.01212 2.63413 R2 4.21009 -0.00018 0.00000 -0.03611 -0.03612 4.17397 R3 2.05436 -0.00010 0.00000 -0.00007 -0.00007 2.05429 R4 2.05235 0.00030 0.00000 0.00094 0.00094 2.05330 R5 2.62927 -0.00103 0.00000 0.00254 0.00258 2.63186 R6 2.06151 0.00026 0.00000 0.00084 0.00084 2.06235 R7 4.21443 0.00031 0.00000 -0.04400 -0.04399 4.17045 R8 2.05267 0.00018 0.00000 0.00122 0.00122 2.05389 R9 2.05437 0.00013 0.00000 -0.00028 -0.00028 2.05409 R10 2.63133 0.00123 0.00000 0.00367 0.00364 2.63497 R11 2.05294 -0.00039 0.00000 0.00033 0.00033 2.05328 R12 2.05465 0.00000 0.00000 -0.00045 -0.00045 2.05420 R13 2.63695 -0.00319 0.00000 -0.00598 -0.00597 2.63098 R14 2.05728 0.00124 0.00000 0.00480 0.00480 2.06209 R15 2.05339 0.00025 0.00000 0.00070 0.00070 2.05409 R16 2.05282 0.00017 0.00000 0.00099 0.00099 2.05381 A1 1.79509 0.00027 0.00000 0.01255 0.01100 1.80609 A2 2.09079 -0.00080 0.00000 -0.00818 -0.00784 2.08295 A3 2.08704 0.00040 0.00000 -0.00226 -0.00242 2.08462 A4 1.79591 0.00023 0.00000 -0.01220 -0.01146 1.78446 A5 1.55614 -0.00022 0.00000 0.01487 0.01528 1.57143 A6 1.99378 0.00030 0.00000 0.00339 0.00331 1.99709 A7 2.14699 -0.00104 0.00000 -0.01115 -0.01210 2.13489 A8 2.06172 -0.00170 0.00000 -0.01712 -0.01675 2.04497 A9 2.02391 0.00251 0.00000 0.02326 0.02357 2.04748 A10 1.78302 0.00029 0.00000 0.02036 0.01911 1.80213 A11 2.11084 -0.00088 0.00000 -0.01575 -0.01595 2.09489 A12 2.07970 -0.00005 0.00000 -0.00636 -0.00643 2.07327 A13 1.75032 0.00069 0.00000 0.01962 0.02049 1.77081 A14 1.59113 -0.00032 0.00000 -0.00566 -0.00534 1.58579 A15 1.99219 0.00065 0.00000 0.00591 0.00565 1.99784 A16 1.80350 0.00025 0.00000 0.00638 0.00494 1.80844 A17 1.55119 0.00008 0.00000 0.01867 0.01906 1.57025 A18 1.80456 -0.00072 0.00000 -0.02347 -0.02270 1.78186 A19 2.08881 -0.00049 0.00000 -0.00923 -0.00924 2.07957 A20 2.07131 0.00103 0.00000 0.01541 0.01568 2.08699 A21 2.00653 -0.00043 0.00000 -0.00807 -0.00806 1.99848 A22 2.12680 0.00068 0.00000 0.00145 0.00051 2.12731 A23 2.06404 -0.00141 0.00000 -0.01554 -0.01552 2.04852 A24 2.04891 0.00051 0.00000 0.00191 0.00183 2.05074 A25 1.79207 0.00047 0.00000 0.01248 0.01096 1.80303 A26 1.58730 -0.00043 0.00000 -0.00315 -0.00294 1.58436 A27 1.77289 -0.00041 0.00000 -0.00434 -0.00354 1.76935 A28 2.05803 0.00025 0.00000 0.01085 0.01097 2.06900 A29 2.10338 0.00021 0.00000 -0.00406 -0.00384 2.09954 A30 2.00773 -0.00031 0.00000 -0.00948 -0.00959 1.99814 D1 1.06902 -0.00012 0.00000 0.02816 0.02786 1.09688 D2 -1.72238 0.00018 0.00000 0.04041 0.04024 -1.68214 D3 3.04528 -0.00003 0.00000 0.01787 0.01751 3.06279 D4 0.25388 0.00027 0.00000 0.03012 0.02989 0.28377 D5 -0.61422 -0.00015 0.00000 0.00368 0.00383 -0.61039 D6 2.87757 0.00016 0.00000 0.01593 0.01621 2.89378 D7 0.15291 -0.00084 0.00000 -0.09721 -0.09719 0.05571 D8 -1.92273 -0.00105 0.00000 -0.10939 -0.10937 -2.03209 D9 2.33919 -0.00059 0.00000 -0.09840 -0.09844 2.24075 D10 -2.03059 -0.00018 0.00000 -0.08824 -0.08818 -2.11877 D11 2.17696 -0.00039 0.00000 -0.10042 -0.10036 2.07661 D12 0.15569 0.00008 0.00000 -0.08943 -0.08943 0.06626 D13 2.25078 -0.00045 0.00000 -0.09429 -0.09420 2.15658 D14 0.17515 -0.00066 0.00000 -0.10647 -0.10638 0.06877 D15 -1.84612 -0.00019 0.00000 -0.09548 -0.09545 -1.94157 D16 -1.20555 0.00121 0.00000 0.06050 0.06108 -1.14447 D17 -3.12554 0.00053 0.00000 0.02846 0.02919 -3.09635 D18 0.50978 0.00099 0.00000 0.06401 0.06410 0.57387 D19 1.59282 0.00015 0.00000 0.04119 0.04123 1.63405 D20 -0.32717 -0.00053 0.00000 0.00916 0.00935 -0.31782 D21 -2.97504 -0.00007 0.00000 0.04471 0.04425 -2.93078 D22 0.13565 0.00053 0.00000 -0.08923 -0.08947 0.04618 D23 2.23504 0.00008 0.00000 -0.09312 -0.09324 2.14180 D24 -2.03363 -0.00041 0.00000 -0.09885 -0.09903 -2.13266 D25 2.31742 -0.00005 0.00000 -0.09114 -0.09109 2.22633 D26 -1.86637 -0.00050 0.00000 -0.09503 -0.09486 -1.96123 D27 0.14814 -0.00100 0.00000 -0.10076 -0.10065 0.04749 D28 -1.96209 0.00062 0.00000 -0.08420 -0.08424 -2.04633 D29 0.13731 0.00017 0.00000 -0.08810 -0.08801 0.04930 D30 2.15182 -0.00033 0.00000 -0.09382 -0.09380 2.05802 D31 1.06686 0.00012 0.00000 0.03697 0.03656 1.10342 D32 -1.75414 0.00081 0.00000 0.08038 0.08012 -1.67402 D33 -0.61606 0.00002 0.00000 0.01371 0.01381 -0.60225 D34 2.84614 0.00070 0.00000 0.05712 0.05737 2.90350 D35 3.05023 -0.00008 0.00000 0.01992 0.01953 3.06976 D36 0.22924 0.00060 0.00000 0.06333 0.06309 0.29233 D37 -1.20478 0.00083 0.00000 0.05370 0.05428 -1.15050 D38 0.50480 0.00067 0.00000 0.06035 0.06053 0.56532 D39 3.12709 0.00090 0.00000 0.05204 0.05265 -3.10345 D40 1.61885 -0.00019 0.00000 0.00760 0.00765 1.62650 D41 -2.95476 -0.00035 0.00000 0.01425 0.01389 -2.94087 D42 -0.33247 -0.00012 0.00000 0.00594 0.00601 -0.32646 Item Value Threshold Converged? Maximum Force 0.004409 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.168056 0.001800 NO RMS Displacement 0.061230 0.001200 NO Predicted change in Energy=-7.705289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709380 2.744746 0.050550 2 6 0 1.436084 1.560261 -0.058606 3 6 0 0.885368 0.394686 -0.585684 4 6 0 -0.677552 -0.134202 0.879917 5 6 0 -0.627443 0.908772 1.804013 6 6 0 -0.920144 2.222280 1.447095 7 1 0 1.162645 3.604961 0.536688 8 1 0 2.315738 1.454792 0.578674 9 1 0 -0.032881 0.752180 2.705519 10 1 0 -1.661088 2.396880 0.671186 11 1 0 -0.838642 3.020698 2.179955 12 1 0 -0.023263 2.994028 -0.712142 13 1 0 1.472478 -0.519509 -0.614662 14 1 0 0.141388 0.477122 -1.373860 15 1 0 -1.424916 -0.107485 0.091678 16 1 0 -0.376990 -1.134064 1.182540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393923 0.000000 3 C 2.441014 1.392718 0.000000 4 C 3.301481 2.866965 2.206905 0.000000 5 C 2.869239 2.855159 2.874636 1.394366 0.000000 6 C 2.208769 2.873537 3.275998 2.435887 1.392252 7 H 1.087083 2.147078 3.412106 4.181563 3.475624 8 H 2.126801 1.091348 2.127325 3.402269 3.234487 9 H 3.401489 3.232838 3.435550 2.129341 1.091209 10 H 2.474938 3.290137 3.474614 2.723469 2.136863 11 H 2.647053 3.509760 4.185321 3.416056 2.155497 12 H 1.086557 2.147672 2.756480 3.570514 3.323305 13 H 3.417629 2.153129 1.086871 2.646669 3.507084 14 H 2.737458 2.139934 1.086979 2.474650 3.297924 15 H 3.562602 3.315009 2.459351 1.086548 2.144955 16 H 4.184109 3.476646 2.656547 1.087034 2.149915 6 7 8 9 10 6 C 0.000000 7 H 2.660575 0.000000 8 H 3.437168 2.440207 0.000000 9 H 2.128863 3.777759 3.245480 0.000000 10 H 1.086976 3.074251 4.087937 3.081331 0.000000 11 H 1.086830 2.654589 3.868627 2.464069 1.828100 12 H 2.462172 1.827346 3.083242 4.087343 2.225455 13 H 4.182450 4.293350 2.456218 3.860945 4.469671 14 H 3.482845 3.804805 3.081562 4.092354 3.334157 15 H 2.742216 4.547061 4.082936 3.083658 2.581365 16 H 3.410286 5.024536 3.783862 2.448631 3.791828 11 12 13 14 15 11 H 0.000000 12 H 3.004959 0.000000 13 H 5.067961 3.819907 0.000000 14 H 4.478821 2.607642 1.827965 0.000000 15 H 3.806592 3.497162 3.010576 2.223258 0.000000 16 H 4.297674 4.555885 2.651064 3.065913 1.828113 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 -1.129362 1.205401 0.153163 2 6 0 -1.427028 -0.033743 -0.411583 3 6 0 -1.077354 -1.234588 0.201085 4 6 0 1.128824 -1.202995 0.154067 5 6 0 1.427323 0.034053 -0.415905 6 6 0 1.078705 1.231902 0.202149 7 1 0 -1.358530 2.112216 -0.400839 8 1 0 -1.624084 -0.057874 -1.484722 9 1 0 1.619308 0.058420 -1.489816 10 1 0 1.068874 1.272312 1.288329 11 1 0 1.292501 2.181159 -0.282002 12 1 0 -1.155388 1.320125 1.233333 13 1 0 -1.290360 -2.179225 -0.292453 14 1 0 -1.069789 -1.285563 1.286842 15 1 0 1.152768 -1.307146 1.235347 16 1 0 1.358051 -2.114611 -0.391876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450580 3.5654511 2.2822376 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1610156528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542994732 A.U. after 12 cycles Convg = 0.6609D-08 -V/T = 2.0102 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 0.000485820 -0.000199714 0.000598904 2 6 0.000278903 0.000756637 -0.001147032 3 6 -0.000001030 -0.000058718 0.000364314 4 6 0.000875998 0.000115749 0.000416754 5 6 -0.001218689 -0.000614535 -0.000419259 6 6 0.000188436 0.000195056 0.000092887 7 1 -0.000088932 0.000270808 -0.000362605 8 1 -0.000550861 -0.000267315 0.000328712 9 1 0.000168172 0.000193234 -0.000337352 10 1 -0.000036530 0.000290212 0.000138573 11 1 0.000151620 -0.000286763 0.000286388 12 1 -0.000006894 -0.000426953 -0.000125095 13 1 0.000252449 0.000167971 -0.000003046 14 1 0.000026759 -0.000122813 0.000021682 15 1 -0.000172878 0.000104271 0.000197213 16 1 -0.000352342 -0.000117128 -0.000051037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218689 RMS 0.000395428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000558416 RMS 0.000178473 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08232 0.00213 0.00853 0.00971 0.01448 Eigenvalues --- 0.01788 0.01916 0.02854 0.03298 0.03996 Eigenvalues --- 0.04113 0.04194 0.04334 0.04807 0.05075 Eigenvalues --- 0.05254 0.05600 0.06067 0.06315 0.06571 Eigenvalues --- 0.06782 0.07965 0.09395 0.10165 0.12292 Eigenvalues --- 0.13853 0.15130 0.23984 0.30446 0.32190 Eigenvalues --- 0.34385 0.34508 0.34731 0.34905 0.35093 Eigenvalues --- 0.35153 0.35261 0.35344 0.36322 0.38940 Eigenvalues --- 0.40801 0.456801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60312 -0.58644 -0.15882 -0.14945 0.14169 D4 R1 D17 D42 D39 1 0.13719 0.13669 0.12437 -0.12154 -0.11872 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 0.13669 0.00009 -0.08232 2 R2 -0.58398 -0.58644 -0.00057 0.00213 3 R3 0.00410 -0.00240 -0.00010 0.00853 4 R4 0.00301 -0.00134 -0.00012 0.00971 5 R5 -0.05293 -0.14945 -0.00006 0.01448 6 R6 0.00000 -0.00266 -0.00009 0.01788 7 R7 0.58373 0.60312 0.00015 0.01916 8 R8 -0.00411 0.00021 0.00004 0.02854 9 R9 -0.00302 0.00042 -0.00003 0.03298 10 R10 -0.05320 -0.15882 -0.00008 0.03996 11 R11 -0.00302 0.00178 0.00002 0.04113 12 R12 -0.00411 0.00026 0.00002 0.04194 13 R13 0.05263 0.14169 0.00008 0.04334 14 R14 0.00000 0.00258 -0.00011 0.04807 15 R15 0.00301 -0.00037 -0.00001 0.05075 16 R16 0.00410 -0.00299 -0.00011 0.05254 17 A1 0.10918 0.10415 -0.00003 0.05600 18 A2 -0.04527 -0.03096 -0.00006 0.06067 19 A3 -0.01386 -0.03212 -0.00011 0.06315 20 A4 0.04372 -0.01317 0.00008 0.06571 21 A5 -0.00028 0.03231 -0.00007 0.06782 22 A6 -0.02043 -0.00110 -0.00001 0.07965 23 A7 -0.00280 0.00442 -0.00009 0.09395 24 A8 -0.00512 -0.00696 0.00002 0.10165 25 A9 0.00787 -0.01372 -0.00006 0.12292 26 A10 -0.10937 -0.09208 0.00005 0.13853 27 A11 0.04589 0.03254 0.00018 0.15130 28 A12 0.01278 0.04429 0.00107 0.23984 29 A13 -0.04362 -0.00871 -0.00011 0.30446 30 A14 0.00025 -0.04570 -0.00006 0.32190 31 A15 0.02056 -0.00192 0.00001 0.34385 32 A16 -0.10872 -0.11500 -0.00004 0.34508 33 A17 -0.00062 -0.01695 0.00002 0.34731 34 A18 -0.04326 0.01481 -0.00001 0.34905 35 A19 0.01400 0.03332 0.00009 0.35093 36 A20 0.04502 0.02788 -0.00003 0.35153 37 A21 0.02044 0.00045 -0.00008 0.35261 38 A22 0.00278 0.02959 0.00003 0.35344 39 A23 0.00520 -0.03575 -0.00064 0.36322 40 A24 -0.00799 0.00771 -0.00013 0.38940 41 A25 0.10934 0.10028 0.00030 0.40801 42 A26 0.00017 0.04547 -0.00077 0.45680 43 A27 0.04303 0.01725 0.000001000.00000 44 A28 -0.01279 -0.04688 0.000001000.00000 45 A29 -0.04568 -0.04303 0.000001000.00000 46 A30 -0.02052 0.00724 0.000001000.00000 47 D1 0.05483 0.04132 0.000001000.00000 48 D2 0.05338 0.09508 0.000001000.00000 49 D3 0.16449 0.08342 0.000001000.00000 50 D4 0.16304 0.13719 0.000001000.00000 51 D5 -0.00620 -0.04969 0.000001000.00000 52 D6 -0.00765 0.00408 0.000001000.00000 53 D7 0.00209 -0.01273 0.000001000.00000 54 D8 -0.00108 0.00819 0.000001000.00000 55 D9 0.01521 -0.01154 0.000001000.00000 56 D10 -0.01357 -0.01710 0.000001000.00000 57 D11 -0.01675 0.00382 0.000001000.00000 58 D12 -0.00045 -0.01591 0.000001000.00000 59 D13 0.00305 -0.02238 0.000001000.00000 60 D14 -0.00013 -0.00146 0.000001000.00000 61 D15 0.01617 -0.02118 0.000001000.00000 62 D16 0.05383 0.06322 0.000001000.00000 63 D17 0.16463 0.12437 0.000001000.00000 64 D18 -0.00637 -0.03115 0.000001000.00000 65 D19 0.05275 0.01071 0.000001000.00000 66 D20 0.16354 0.07186 0.000001000.00000 67 D21 -0.00746 -0.08366 0.000001000.00000 68 D22 -0.00241 -0.00300 0.000001000.00000 69 D23 -0.00323 0.01081 0.000001000.00000 70 D24 0.01331 0.00874 0.000001000.00000 71 D25 -0.01534 -0.00862 0.000001000.00000 72 D26 -0.01616 0.00519 0.000001000.00000 73 D27 0.00038 0.00312 0.000001000.00000 74 D28 0.00094 -0.02213 0.000001000.00000 75 D29 0.00013 -0.00832 0.000001000.00000 76 D30 0.01667 -0.01039 0.000001000.00000 77 D31 -0.05547 -0.05485 0.000001000.00000 78 D32 -0.05380 -0.06062 0.000001000.00000 79 D33 0.00555 0.02315 0.000001000.00000 80 D34 0.00722 0.01738 0.000001000.00000 81 D35 -0.16507 -0.10471 0.000001000.00000 82 D36 -0.16340 -0.11048 0.000001000.00000 83 D37 -0.05365 -0.04543 0.000001000.00000 84 D38 0.00636 0.05197 0.000001000.00000 85 D39 -0.16463 -0.11872 0.000001000.00000 86 D40 -0.05271 -0.04825 0.000001000.00000 87 D41 0.00730 0.04915 0.000001000.00000 88 D42 -0.16369 -0.12154 0.000001000.00000 RFO step: Lambda0=9.749922538D-08 Lambda=-1.55850245D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03207210 RMS(Int)= 0.00040196 Iteration 2 RMS(Cart)= 0.00052933 RMS(Int)= 0.00012057 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 -0.00037 0.00000 -0.00369 -0.00370 2.63043 R2 4.17397 0.00029 0.00000 -0.00068 -0.00067 4.17329 R3 2.05429 0.00002 0.00000 -0.00011 -0.00011 2.05418 R4 2.05330 -0.00001 0.00000 0.00038 0.00038 2.05367 R5 2.63186 -0.00014 0.00000 0.00158 0.00159 2.63345 R6 2.06235 -0.00023 0.00000 -0.00061 -0.00061 2.06173 R7 4.17045 0.00023 0.00000 -0.01034 -0.01034 4.16011 R8 2.05389 -0.00001 0.00000 0.00009 0.00009 2.05398 R9 2.05409 -0.00004 0.00000 -0.00048 -0.00048 2.05362 R10 2.63497 -0.00046 0.00000 -0.00167 -0.00168 2.63329 R11 2.05328 -0.00002 0.00000 0.00040 0.00040 2.05368 R12 2.05420 0.00000 0.00000 -0.00028 -0.00028 2.05392 R13 2.63098 0.00000 0.00000 0.00183 0.00184 2.63282 R14 2.06209 -0.00022 0.00000 0.00101 0.00101 2.06309 R15 2.05409 -0.00003 0.00000 -0.00042 -0.00042 2.05366 R16 2.05381 -0.00001 0.00000 0.00012 0.00012 2.05393 A1 1.80609 -0.00006 0.00000 -0.00275 -0.00317 1.80292 A2 2.08295 0.00002 0.00000 0.00500 0.00507 2.08802 A3 2.08462 -0.00010 0.00000 -0.00163 -0.00163 2.08299 A4 1.78446 0.00018 0.00000 -0.00847 -0.00826 1.77620 A5 1.57143 -0.00001 0.00000 0.00534 0.00546 1.57689 A6 1.99709 0.00002 0.00000 -0.00046 -0.00049 1.99661 A7 2.13489 0.00042 0.00000 0.00177 0.00152 2.13641 A8 2.04497 -0.00012 0.00000 -0.00031 -0.00022 2.04475 A9 2.04748 -0.00038 0.00000 -0.00270 -0.00259 2.04489 A10 1.80213 0.00006 0.00000 0.00449 0.00410 1.80623 A11 2.09489 -0.00014 0.00000 -0.00461 -0.00456 2.09034 A12 2.07327 0.00003 0.00000 0.00396 0.00399 2.07726 A13 1.77081 0.00013 0.00000 0.00237 0.00259 1.77340 A14 1.58579 -0.00004 0.00000 -0.00356 -0.00349 1.58230 A15 1.99784 0.00004 0.00000 -0.00098 -0.00101 1.99684 A16 1.80844 -0.00013 0.00000 -0.00116 -0.00159 1.80685 A17 1.57025 0.00014 0.00000 0.01258 0.01270 1.58295 A18 1.78186 0.00023 0.00000 -0.00813 -0.00791 1.77395 A19 2.07957 -0.00012 0.00000 -0.00761 -0.00760 2.07197 A20 2.08699 0.00005 0.00000 0.00466 0.00472 2.09171 A21 1.99848 -0.00005 0.00000 0.00127 0.00127 1.99975 A22 2.12731 0.00056 0.00000 0.00138 0.00117 2.12849 A23 2.04852 -0.00021 0.00000 -0.00056 -0.00049 2.04804 A24 2.05074 -0.00039 0.00000 -0.00240 -0.00232 2.04842 A25 1.80303 -0.00006 0.00000 0.00269 0.00230 1.80533 A26 1.58436 0.00001 0.00000 -0.00401 -0.00394 1.58042 A27 1.76935 0.00015 0.00000 0.00676 0.00699 1.77634 A28 2.06900 0.00004 0.00000 0.00523 0.00527 2.07427 A29 2.09954 -0.00011 0.00000 -0.00802 -0.00797 2.09157 A30 1.99814 0.00002 0.00000 0.00030 0.00028 1.99842 D1 1.09688 -0.00021 0.00000 0.02238 0.02226 1.11914 D2 -1.68214 0.00011 0.00000 0.02686 0.02684 -1.65530 D3 3.06279 -0.00002 0.00000 0.01232 0.01218 3.07497 D4 0.28377 0.00030 0.00000 0.01680 0.01676 0.30053 D5 -0.61039 -0.00013 0.00000 0.01819 0.01819 -0.59220 D6 2.89378 0.00019 0.00000 0.02267 0.02277 2.91655 D7 0.05571 -0.00011 0.00000 -0.05009 -0.05006 0.00565 D8 -2.03209 -0.00014 0.00000 -0.05481 -0.05478 -2.08687 D9 2.24075 -0.00018 0.00000 -0.05494 -0.05491 2.18584 D10 -2.11877 -0.00019 0.00000 -0.05075 -0.05075 -2.16952 D11 2.07661 -0.00022 0.00000 -0.05547 -0.05546 2.02114 D12 0.06626 -0.00026 0.00000 -0.05560 -0.05560 0.01066 D13 2.15658 -0.00022 0.00000 -0.05069 -0.05069 2.10589 D14 0.06877 -0.00026 0.00000 -0.05541 -0.05540 0.01337 D15 -1.94157 -0.00030 0.00000 -0.05554 -0.05554 -1.99711 D16 -1.14447 0.00015 0.00000 0.02262 0.02277 -1.12171 D17 -3.09635 0.00000 0.00000 0.01867 0.01881 -3.07753 D18 0.57387 0.00014 0.00000 0.02232 0.02234 0.59621 D19 1.63405 -0.00012 0.00000 0.01860 0.01865 1.65271 D20 -0.31782 -0.00027 0.00000 0.01465 0.01470 -0.30312 D21 -2.93078 -0.00013 0.00000 0.01830 0.01823 -2.91256 D22 0.04618 0.00002 0.00000 -0.05019 -0.05020 -0.00402 D23 2.14180 -0.00008 0.00000 -0.05474 -0.05475 2.08706 D24 -2.13266 -0.00008 0.00000 -0.05128 -0.05129 -2.18395 D25 2.22633 -0.00006 0.00000 -0.05243 -0.05243 2.17390 D26 -1.96123 -0.00016 0.00000 -0.05698 -0.05698 -2.01821 D27 0.04749 -0.00015 0.00000 -0.05352 -0.05352 -0.00604 D28 -2.04633 -0.00001 0.00000 -0.05400 -0.05398 -2.10031 D29 0.04930 -0.00011 0.00000 -0.05855 -0.05853 -0.00923 D30 2.05802 -0.00011 0.00000 -0.05508 -0.05508 2.00294 D31 1.10342 -0.00020 0.00000 0.02292 0.02279 1.12621 D32 -1.67402 0.00005 0.00000 0.02833 0.02831 -1.64571 D33 -0.60225 -0.00025 0.00000 0.01110 0.01110 -0.59114 D34 2.90350 -0.00001 0.00000 0.01651 0.01662 2.92012 D35 3.06976 0.00002 0.00000 0.01423 0.01408 3.08384 D36 0.29233 0.00026 0.00000 0.01964 0.01960 0.31192 D37 -1.15050 0.00016 0.00000 0.02398 0.02413 -1.12637 D38 0.56532 0.00015 0.00000 0.02248 0.02250 0.58782 D39 -3.10345 0.00006 0.00000 0.01745 0.01761 -3.08584 D40 1.62650 -0.00005 0.00000 0.01893 0.01898 1.64547 D41 -2.94087 -0.00006 0.00000 0.01743 0.01735 -2.92352 D42 -0.32646 -0.00015 0.00000 0.01240 0.01246 -0.31400 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.093524 0.001800 NO RMS Displacement 0.032060 0.001200 NO Predicted change in Energy=-8.373716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692728 2.741711 0.032471 2 6 0 1.434112 1.567007 -0.056901 3 6 0 0.902487 0.385560 -0.570292 4 6 0 -0.690609 -0.125096 0.860650 5 6 0 -0.626561 0.902230 1.799947 6 6 0 -0.906265 2.225504 1.465591 7 1 0 1.132072 3.620515 0.497560 8 1 0 2.309226 1.480139 0.588824 9 1 0 -0.026191 0.726859 2.694766 10 1 0 -1.662012 2.427175 0.711135 11 1 0 -0.795369 3.007086 2.212696 12 1 0 -0.051218 2.961221 -0.728714 13 1 0 1.500291 -0.522185 -0.565171 14 1 0 0.176976 0.440975 -1.377472 15 1 0 -1.436108 -0.065897 0.072121 16 1 0 -0.413397 -1.136656 1.145649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391965 0.000000 3 C 2.441059 1.393561 0.000000 4 C 3.289086 2.866976 2.201435 0.000000 5 C 2.871966 2.852399 2.867571 1.393477 0.000000 6 C 2.208412 2.868617 3.286608 2.436756 1.393227 7 H 1.087027 2.148383 3.414374 4.181340 3.489710 8 H 2.124655 1.091023 2.126162 3.413162 3.227947 9 H 3.415303 3.226454 3.411675 2.128676 1.091742 10 H 2.470692 3.303899 3.519503 2.734972 2.140824 11 H 2.652968 3.492203 4.183316 3.413147 2.151576 12 H 1.086758 2.145080 2.751124 3.529908 3.311282 13 H 3.415019 2.151149 1.086921 2.643991 3.485146 14 H 2.747239 2.142952 1.086728 2.466238 3.309746 15 H 3.523660 3.304721 2.466887 1.086762 2.139630 16 H 4.183827 3.488439 2.644455 1.086887 2.151883 6 7 8 9 10 6 C 0.000000 7 H 2.652915 0.000000 8 H 3.415211 2.444429 0.000000 9 H 2.128694 3.813467 3.233666 0.000000 10 H 1.086752 3.045748 4.084430 3.082496 0.000000 11 H 1.086892 2.651983 3.821915 2.454274 1.828128 12 H 2.467257 1.827181 3.082402 4.088180 2.225540 13 H 4.179151 4.292663 2.448547 3.810177 4.508641 14 H 3.527174 3.812798 3.081017 4.087313 3.418940 15 H 2.733680 4.512890 4.084695 3.081330 2.583560 16 H 3.413121 5.043726 3.817112 2.454054 3.801149 11 12 13 14 15 11 H 0.000000 12 H 3.034428 0.000000 13 H 5.044042 3.816811 0.000000 14 H 4.518815 2.612393 1.827203 0.000000 15 H 3.799452 3.423843 3.039207 2.227169 0.000000 16 H 4.295938 4.520730 2.639447 3.033743 1.828913 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 -1.109742 1.216359 0.176530 2 6 0 -1.426124 -0.005405 -0.410634 3 6 0 -1.095389 -1.224658 0.177624 4 6 0 1.106022 -1.214377 0.177727 5 6 0 1.426251 0.005287 -0.415275 6 6 0 1.098661 1.222368 0.178426 7 1 0 -1.333512 2.140150 -0.350883 8 1 0 -1.619484 -0.006621 -1.484386 9 1 0 1.614151 0.006004 -1.490725 10 1 0 1.107991 1.296212 1.262626 11 1 0 1.318413 2.152792 -0.338638 12 1 0 -1.117531 1.304645 1.259668 13 1 0 -1.309749 -2.152445 -0.346455 14 1 0 -1.107552 -1.307729 1.261104 15 1 0 1.119523 -1.287321 1.261954 16 1 0 1.329676 -2.143131 -0.340652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441011 3.5733824 2.2842692 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2431373715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543072362 A.U. after 11 cycles Convg = 0.4700D-08 -V/T = 2.0102 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 0.000072388 0.000642655 0.000442003 2 6 0.000770563 -0.000033318 -0.001134594 3 6 -0.000453285 -0.000371088 0.000466698 4 6 0.000646903 0.000042653 -0.000166091 5 6 -0.000785305 0.000539483 0.000303516 6 6 0.000044754 -0.000618487 0.000871533 7 1 0.000085107 0.000084313 -0.000262027 8 1 -0.000278924 -0.000114372 0.000421637 9 1 -0.000064836 0.000186388 -0.000537311 10 1 0.000033290 0.000098228 -0.000045204 11 1 -0.000062119 0.000001287 0.000064102 12 1 0.000077013 -0.000356208 -0.000133156 13 1 0.000304769 0.000181676 -0.000312961 14 1 -0.000080316 0.000078975 -0.000022169 15 1 -0.000005424 -0.000297980 -0.000068358 16 1 -0.000304576 -0.000064204 0.000112383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134594 RMS 0.000380222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000608310 RMS 0.000174280 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 30 31 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08286 0.00225 0.00843 0.00869 0.01425 Eigenvalues --- 0.01678 0.01857 0.02870 0.03260 0.04024 Eigenvalues --- 0.04124 0.04191 0.04329 0.04787 0.05079 Eigenvalues --- 0.05257 0.05608 0.06112 0.06292 0.06565 Eigenvalues --- 0.06802 0.07952 0.09419 0.10154 0.12247 Eigenvalues --- 0.13977 0.15067 0.23449 0.30455 0.32191 Eigenvalues --- 0.34385 0.34508 0.34731 0.34904 0.35095 Eigenvalues --- 0.35153 0.35259 0.35344 0.36056 0.38995 Eigenvalues --- 0.40830 0.455121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60384 -0.58686 -0.15873 -0.14983 0.14207 R1 D4 D17 D42 D39 1 0.13742 0.13104 0.12443 -0.11985 -0.11936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.13742 -0.00042 -0.08286 2 R2 -0.58441 -0.58686 -0.00003 0.00225 3 R3 0.00409 -0.00234 0.00012 0.00843 4 R4 0.00300 -0.00140 -0.00017 0.00869 5 R5 -0.05324 -0.14983 0.00007 0.01425 6 R6 0.00000 -0.00241 0.00016 0.01678 7 R7 0.58341 0.60384 -0.00010 0.01857 8 R8 -0.00412 0.00022 0.00009 0.02870 9 R9 -0.00303 0.00030 -0.00015 0.03260 10 R10 -0.05290 -0.15873 0.00012 0.04024 11 R11 -0.00303 0.00156 -0.00001 0.04124 12 R12 -0.00412 0.00023 -0.00011 0.04191 13 R13 0.05286 0.14207 -0.00031 0.04329 14 R14 0.00000 0.00346 -0.00003 0.04787 15 R15 0.00300 -0.00023 -0.00001 0.05079 16 R16 0.00409 -0.00304 0.00009 0.05257 17 A1 0.10959 0.10368 0.00007 0.05608 18 A2 -0.04523 -0.03380 -0.00019 0.06112 19 A3 -0.01304 -0.02838 0.00004 0.06292 20 A4 0.04376 -0.01304 -0.00003 0.06565 21 A5 -0.00099 0.03214 -0.00019 0.06802 22 A6 -0.02026 -0.00072 -0.00011 0.07952 23 A7 -0.00014 0.00700 -0.00005 0.09419 24 A8 -0.00643 -0.00936 0.00009 0.10154 25 A9 0.00645 -0.01273 0.00037 0.12247 26 A10 -0.10900 -0.09314 -0.00038 0.13977 27 A11 0.04547 0.03291 0.00021 0.15067 28 A12 0.01369 0.04486 0.00078 0.23449 29 A13 -0.04367 -0.01044 0.00022 0.30455 30 A14 -0.00007 -0.04517 0.00032 0.32191 31 A15 0.02059 -0.00111 0.00000 0.34385 32 A16 -0.10872 -0.11486 0.00009 0.34508 33 A17 -0.00084 -0.02218 -0.00003 0.34731 34 A18 -0.04342 0.01476 -0.00008 0.34904 35 A19 0.01399 0.03379 -0.00009 0.35095 36 A20 0.04536 0.02961 -0.00004 0.35153 37 A21 0.02079 0.00092 -0.00004 0.35259 38 A22 0.00005 0.02463 -0.00009 0.35344 39 A23 0.00645 -0.03348 -0.00075 0.36056 40 A24 -0.00662 0.01103 0.00065 0.38995 41 A25 0.10954 0.10000 -0.00013 0.40830 42 A26 -0.00007 0.04825 -0.00014 0.45512 43 A27 0.04325 0.01535 0.000001000.00000 44 A28 -0.01364 -0.04967 0.000001000.00000 45 A29 -0.04549 -0.04079 0.000001000.00000 46 A30 -0.02067 0.00651 0.000001000.00000 47 D1 0.05352 0.04067 0.000001000.00000 48 D2 0.05263 0.09017 0.000001000.00000 49 D3 0.16397 0.08154 0.000001000.00000 50 D4 0.16308 0.13104 0.000001000.00000 51 D5 -0.00704 -0.05090 0.000001000.00000 52 D6 -0.00794 -0.00140 0.000001000.00000 53 D7 -0.00012 -0.01059 0.000001000.00000 54 D8 -0.00219 0.01260 0.000001000.00000 55 D9 0.01435 -0.00710 0.000001000.00000 56 D10 -0.01448 -0.01067 0.000001000.00000 57 D11 -0.01655 0.01252 0.000001000.00000 58 D12 0.00000 -0.00717 0.000001000.00000 59 D13 0.00200 -0.01605 0.000001000.00000 60 D14 -0.00007 0.00714 0.000001000.00000 61 D15 0.01648 -0.01256 0.000001000.00000 62 D16 0.05497 0.06096 0.000001000.00000 63 D17 0.16521 0.12443 0.000001000.00000 64 D18 -0.00567 -0.03371 0.000001000.00000 65 D19 0.05332 0.01212 0.000001000.00000 66 D20 0.16356 0.07559 0.000001000.00000 67 D21 -0.00732 -0.08255 0.000001000.00000 68 D22 -0.00023 0.00143 0.000001000.00000 69 D23 -0.00243 0.01282 0.000001000.00000 70 D24 0.01391 0.01021 0.000001000.00000 71 D25 -0.01419 -0.00542 0.000001000.00000 72 D26 -0.01639 0.00597 0.000001000.00000 73 D27 -0.00004 0.00337 0.000001000.00000 74 D28 0.00217 -0.01819 0.000001000.00000 75 D29 -0.00003 -0.00680 0.000001000.00000 76 D30 0.01632 -0.00940 0.000001000.00000 77 D31 -0.05526 -0.05495 0.000001000.00000 78 D32 -0.05358 -0.06337 0.000001000.00000 79 D33 0.00527 0.02808 0.000001000.00000 80 D34 0.00695 0.01965 0.000001000.00000 81 D35 -0.16533 -0.10424 0.000001000.00000 82 D36 -0.16366 -0.11266 0.000001000.00000 83 D37 -0.05375 -0.04846 0.000001000.00000 84 D38 0.00653 0.05192 0.000001000.00000 85 D39 -0.16417 -0.11936 0.000001000.00000 86 D40 -0.05281 -0.04896 0.000001000.00000 87 D41 0.00748 0.05142 0.000001000.00000 88 D42 -0.16322 -0.11985 0.000001000.00000 RFO step: Lambda0=2.160208823D-06 Lambda=-2.16875714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341137 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63043 0.00032 0.00000 0.00250 0.00250 2.63293 R2 4.17329 0.00061 0.00000 -0.00801 -0.00801 4.16528 R3 2.05418 -0.00001 0.00000 -0.00009 -0.00009 2.05409 R4 2.05367 -0.00003 0.00000 0.00002 0.00002 2.05369 R5 2.63345 0.00013 0.00000 0.00031 0.00031 2.63376 R6 2.06173 0.00004 0.00000 0.00048 0.00048 2.06221 R7 4.16011 0.00013 0.00000 -0.00052 -0.00052 4.15959 R8 2.05398 0.00001 0.00000 0.00019 0.00019 2.05417 R9 2.05362 0.00007 0.00000 0.00027 0.00027 2.05388 R10 2.63329 0.00037 0.00000 0.00090 0.00090 2.63419 R11 2.05368 0.00004 0.00000 0.00012 0.00012 2.05380 R12 2.05392 0.00001 0.00000 0.00013 0.00013 2.05405 R13 2.63282 -0.00056 0.00000 -0.00076 -0.00076 2.63206 R14 2.06309 -0.00051 0.00000 -0.00044 -0.00044 2.06266 R15 2.05366 0.00003 0.00000 0.00011 0.00011 2.05378 R16 2.05393 0.00004 0.00000 0.00010 0.00010 2.05403 A1 1.80292 0.00001 0.00000 0.00303 0.00303 1.80594 A2 2.08802 0.00001 0.00000 0.00134 0.00133 2.08935 A3 2.08299 -0.00021 0.00000 -0.00480 -0.00481 2.07819 A4 1.77620 0.00018 0.00000 -0.00027 -0.00027 1.77592 A5 1.57689 0.00002 0.00000 0.00268 0.00270 1.57958 A6 1.99661 0.00009 0.00000 0.00056 0.00055 1.99716 A7 2.13641 0.00016 0.00000 -0.00291 -0.00292 2.13349 A8 2.04475 -0.00013 0.00000 0.00038 0.00038 2.04513 A9 2.04489 -0.00010 0.00000 0.00102 0.00102 2.04591 A10 1.80623 0.00001 0.00000 0.00058 0.00058 1.80681 A11 2.09034 -0.00026 0.00000 -0.00189 -0.00190 2.08844 A12 2.07726 0.00008 0.00000 -0.00137 -0.00137 2.07589 A13 1.77340 0.00036 0.00000 0.00609 0.00610 1.77950 A14 1.58230 -0.00009 0.00000 -0.00060 -0.00061 1.58169 A15 1.99684 0.00004 0.00000 0.00018 0.00018 1.99701 A16 1.80685 0.00009 0.00000 -0.00002 -0.00002 1.80684 A17 1.58295 -0.00006 0.00000 -0.00003 -0.00003 1.58292 A18 1.77395 0.00017 0.00000 0.00109 0.00109 1.77504 A19 2.07197 0.00006 0.00000 0.00356 0.00356 2.07553 A20 2.09171 -0.00004 0.00000 -0.00243 -0.00243 2.08928 A21 1.99975 -0.00012 0.00000 -0.00153 -0.00153 1.99821 A22 2.12849 0.00035 0.00000 0.00135 0.00134 2.12983 A23 2.04804 -0.00016 0.00000 -0.00307 -0.00307 2.04497 A24 2.04842 -0.00022 0.00000 -0.00020 -0.00020 2.04822 A25 1.80533 -0.00003 0.00000 0.00044 0.00043 1.80576 A26 1.58042 -0.00012 0.00000 0.00026 0.00026 1.58069 A27 1.77634 0.00013 0.00000 -0.00162 -0.00162 1.77473 A28 2.07427 -0.00002 0.00000 0.00015 0.00015 2.07442 A29 2.09157 0.00004 0.00000 0.00155 0.00155 2.09312 A30 1.99842 -0.00002 0.00000 -0.00134 -0.00134 1.99707 D1 1.11914 -0.00019 0.00000 0.00099 0.00099 1.12013 D2 -1.65530 0.00005 0.00000 0.00538 0.00538 -1.64992 D3 3.07497 0.00005 0.00000 0.00345 0.00345 3.07842 D4 0.30053 0.00029 0.00000 0.00784 0.00784 0.30838 D5 -0.59220 -0.00015 0.00000 -0.00250 -0.00249 -0.59469 D6 2.91655 0.00009 0.00000 0.00190 0.00190 2.91845 D7 0.00565 -0.00001 0.00000 -0.00527 -0.00528 0.00038 D8 -2.08687 0.00004 0.00000 -0.00556 -0.00557 -2.09244 D9 2.18584 0.00008 0.00000 -0.00407 -0.00407 2.18176 D10 -2.16952 -0.00011 0.00000 -0.00790 -0.00790 -2.17742 D11 2.02114 -0.00005 0.00000 -0.00819 -0.00819 2.01295 D12 0.01066 -0.00001 0.00000 -0.00670 -0.00670 0.00397 D13 2.10589 -0.00022 0.00000 -0.00907 -0.00907 2.09682 D14 0.01337 -0.00017 0.00000 -0.00936 -0.00936 0.00401 D15 -1.99711 -0.00013 0.00000 -0.00787 -0.00787 -2.00498 D16 -1.12171 0.00022 0.00000 0.00361 0.00361 -1.11809 D17 -3.07753 -0.00012 0.00000 -0.00351 -0.00350 -3.08104 D18 0.59621 0.00015 0.00000 0.00280 0.00280 0.59901 D19 1.65271 -0.00003 0.00000 -0.00091 -0.00091 1.65180 D20 -0.30312 -0.00037 0.00000 -0.00803 -0.00803 -0.31115 D21 -2.91256 -0.00010 0.00000 -0.00173 -0.00173 -2.91428 D22 -0.00402 0.00014 0.00000 -0.00120 -0.00120 -0.00522 D23 2.08706 0.00020 0.00000 0.00249 0.00249 2.08955 D24 -2.18395 0.00008 0.00000 0.00103 0.00103 -2.18293 D25 2.17390 0.00002 0.00000 -0.00041 -0.00040 2.17350 D26 -2.01821 0.00008 0.00000 0.00329 0.00329 -2.01492 D27 -0.00604 -0.00004 0.00000 0.00183 0.00183 -0.00421 D28 -2.10031 0.00008 0.00000 0.00030 0.00031 -2.10000 D29 -0.00923 0.00014 0.00000 0.00400 0.00400 -0.00523 D30 2.00294 0.00001 0.00000 0.00254 0.00254 2.00548 D31 1.12621 -0.00013 0.00000 -0.00047 -0.00048 1.12573 D32 -1.64571 0.00002 0.00000 0.00545 0.00544 -1.64027 D33 -0.59114 -0.00012 0.00000 -0.00159 -0.00159 -0.59273 D34 2.92012 0.00003 0.00000 0.00433 0.00433 2.92445 D35 3.08384 0.00013 0.00000 -0.00032 -0.00032 3.08352 D36 0.31192 0.00028 0.00000 0.00560 0.00559 0.31752 D37 -1.12637 0.00022 0.00000 0.00365 0.00365 -1.12272 D38 0.58782 0.00005 0.00000 0.00427 0.00427 0.59209 D39 -3.08584 0.00005 0.00000 0.00460 0.00460 -3.08124 D40 1.64547 0.00008 0.00000 -0.00285 -0.00285 1.64262 D41 -2.92352 -0.00009 0.00000 -0.00223 -0.00223 -2.92575 D42 -0.31400 -0.00009 0.00000 -0.00190 -0.00190 -0.31590 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.014361 0.001800 NO RMS Displacement 0.003411 0.001200 NO Predicted change in Energy=-9.776556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689678 2.739936 0.034145 2 6 0 1.435336 1.566406 -0.055674 3 6 0 0.903322 0.384916 -0.569010 4 6 0 -0.692352 -0.124240 0.859170 5 6 0 -0.628235 0.902877 1.799397 6 6 0 -0.904685 2.226916 1.467043 7 1 0 1.126600 3.621862 0.495474 8 1 0 2.309144 1.480253 0.592337 9 1 0 -0.024517 0.725196 2.691222 10 1 0 -1.661685 2.431732 0.714606 11 1 0 -0.789786 3.008701 2.213411 12 1 0 -0.052780 2.953622 -0.730158 13 1 0 1.504320 -0.520852 -0.567560 14 1 0 0.178443 0.441912 -1.376837 15 1 0 -1.436108 -0.067510 0.068727 16 1 0 -0.416534 -1.135578 1.146569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393286 0.000000 3 C 2.440402 1.393725 0.000000 4 C 3.285450 2.867452 2.201162 0.000000 5 C 2.868413 2.853048 2.867630 1.393954 0.000000 6 C 2.204174 2.868910 3.287456 2.437730 1.392825 7 H 1.086977 2.150345 3.414792 4.180209 3.488917 8 H 2.126276 1.091276 2.127164 3.413880 3.227778 9 H 3.410177 3.222459 3.406726 2.126960 1.091512 10 H 2.467170 3.306609 3.523690 2.737426 2.140604 11 H 2.647688 3.490005 4.182431 3.414496 2.152208 12 H 1.086769 2.143312 2.745606 3.522535 3.306864 13 H 3.414445 2.150217 1.087021 2.649194 3.489596 14 H 2.744658 2.142367 1.086869 2.465469 3.309332 15 H 3.521636 3.306108 2.466644 1.086826 2.142318 16 H 4.181005 3.489346 2.645210 1.086958 2.150884 6 7 8 9 10 6 C 0.000000 7 H 2.648763 0.000000 8 H 3.413403 2.448323 0.000000 9 H 2.128021 3.812749 3.228219 0.000000 10 H 1.086811 3.039567 4.085064 3.082141 0.000000 11 H 1.086948 2.645716 3.816727 2.455267 1.827434 12 H 2.466077 1.827474 3.081963 4.083200 2.224475 13 H 4.182481 4.293576 2.448985 3.809152 4.515008 14 H 3.528039 3.810071 3.081508 4.082958 3.423389 15 H 2.738994 4.512323 4.086154 3.081956 2.591188 16 H 3.412823 5.043652 3.818255 2.449920 3.802985 11 12 13 14 15 11 H 0.000000 12 H 3.034932 0.000000 13 H 5.045242 3.810901 0.000000 14 H 4.518380 2.603910 1.827510 0.000000 15 H 3.805322 3.417463 3.042450 2.226194 0.000000 16 H 4.295639 4.513976 2.646850 3.034807 1.828126 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 -1.098106 1.222639 0.178562 2 6 0 -1.426846 0.003963 -0.411359 3 6 0 -1.103661 -1.217756 0.176370 4 6 0 1.097496 -1.221438 0.178871 5 6 0 1.426191 -0.003700 -0.414578 6 6 0 1.106057 1.216276 0.176300 7 1 0 -1.317372 2.150449 -0.343558 8 1 0 -1.618689 0.005887 -1.485638 9 1 0 1.609501 -0.007050 -1.490581 10 1 0 1.118141 1.293229 1.260316 11 1 0 1.328338 2.145081 -0.342707 12 1 0 -1.106307 1.303991 1.262250 13 1 0 -1.329837 -2.143107 -0.347257 14 1 0 -1.116874 -1.299896 1.260050 15 1 0 1.109318 -1.297943 1.262937 16 1 0 1.316995 -2.150543 -0.340805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4436628 3.5762853 2.2853705 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2629634379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543082525 A.U. after 10 cycles Convg = 0.2828D-08 -V/T = 2.0102 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 0.000480255 -0.000124947 0.000157158 2 6 0.000090967 0.000500885 -0.000682661 3 6 0.000041132 0.000018887 0.000237946 4 6 0.000565566 0.000033591 0.000314591 5 6 -0.000474004 -0.000347900 -0.000130621 6 6 0.000034603 0.000094262 0.000254701 7 1 0.000126615 0.000057726 -0.000210302 8 1 -0.000316070 -0.000105053 0.000169998 9 1 -0.000150866 0.000216760 -0.000254549 10 1 -0.000030557 0.000040628 0.000015697 11 1 -0.000103520 -0.000171095 0.000194098 12 1 0.000007276 -0.000125073 -0.000056321 13 1 0.000029686 0.000025811 -0.000145581 14 1 -0.000024863 0.000001738 0.000045379 15 1 -0.000058044 -0.000052741 0.000068473 16 1 -0.000218175 -0.000063478 0.000021993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682661 RMS 0.000225380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000532119 RMS 0.000129001 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 30 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08191 0.00105 0.00639 0.00898 0.01423 Eigenvalues --- 0.01604 0.01972 0.02876 0.03280 0.03998 Eigenvalues --- 0.04129 0.04225 0.04549 0.04828 0.05104 Eigenvalues --- 0.05248 0.05606 0.06107 0.06277 0.06558 Eigenvalues --- 0.06826 0.07933 0.09434 0.10136 0.12065 Eigenvalues --- 0.13968 0.14905 0.22277 0.30451 0.32178 Eigenvalues --- 0.34384 0.34509 0.34731 0.34896 0.35095 Eigenvalues --- 0.35151 0.35250 0.35343 0.35564 0.39058 Eigenvalues --- 0.40833 0.452171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61612 -0.57060 -0.16070 -0.15169 0.14242 R1 D17 D39 D42 D36 1 0.13581 0.13138 -0.12693 -0.11807 -0.11730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05307 0.13581 -0.00020 -0.08191 2 R2 -0.58426 -0.57060 -0.00009 0.00105 3 R3 0.00410 -0.00228 0.00014 0.00639 4 R4 0.00301 -0.00162 -0.00004 0.00898 5 R5 -0.05317 -0.15169 0.00002 0.01423 6 R6 0.00000 -0.00272 -0.00007 0.01604 7 R7 0.58362 0.61612 0.00007 0.01972 8 R8 -0.00411 -0.00011 0.00001 0.02876 9 R9 -0.00302 -0.00013 -0.00002 0.03280 10 R10 -0.05292 -0.16070 0.00010 0.03998 11 R11 -0.00302 0.00136 0.00000 0.04129 12 R12 -0.00411 0.00001 0.00010 0.04225 13 R13 0.05290 0.14242 0.00014 0.04549 14 R14 0.00000 0.00218 -0.00008 0.04828 15 R15 0.00301 -0.00003 0.00008 0.05104 16 R16 0.00410 -0.00310 -0.00005 0.05248 17 A1 0.10956 0.09852 0.00007 0.05606 18 A2 -0.04565 -0.03978 -0.00001 0.06107 19 A3 -0.01342 -0.02006 -0.00004 0.06277 20 A4 0.04363 -0.01158 0.00008 0.06558 21 A5 -0.00053 0.02911 0.00003 0.06826 22 A6 -0.02055 0.00025 -0.00005 0.07933 23 A7 0.00013 0.01375 -0.00003 0.09434 24 A8 -0.00650 -0.01247 -0.00007 0.10136 25 A9 0.00630 -0.01291 0.00024 0.12065 26 A10 -0.10901 -0.09594 -0.00010 0.13968 27 A11 0.04602 0.03553 0.00031 0.14905 28 A12 0.01390 0.04844 0.00071 0.22277 29 A13 -0.04373 -0.01999 0.00001 0.30451 30 A14 -0.00021 -0.04661 0.00008 0.32178 31 A15 0.02087 0.00083 0.00001 0.34384 32 A16 -0.10886 -0.11497 -0.00001 0.34509 33 A17 -0.00042 -0.02767 0.00001 0.34731 34 A18 -0.04361 0.01499 -0.00011 0.34896 35 A19 0.01396 0.02835 0.00011 0.35095 36 A20 0.04548 0.03601 -0.00004 0.35151 37 A21 0.02079 0.00241 -0.00011 0.35250 38 A22 -0.00019 0.02367 -0.00003 0.35343 39 A23 0.00651 -0.02843 -0.00051 0.35564 40 A24 -0.00641 0.00978 0.00014 0.39058 41 A25 0.10936 0.10019 0.00024 0.40833 42 A26 -0.00001 0.04828 -0.00051 0.45217 43 A27 0.04320 0.01776 0.000001000.00000 44 A28 -0.01369 -0.05129 0.000001000.00000 45 A29 -0.04536 -0.04147 0.000001000.00000 46 A30 -0.02061 0.00760 0.000001000.00000 47 D1 0.05374 0.04064 0.000001000.00000 48 D2 0.05270 0.07905 0.000001000.00000 49 D3 0.16415 0.07694 0.000001000.00000 50 D4 0.16312 0.11535 0.000001000.00000 51 D5 -0.00665 -0.04626 0.000001000.00000 52 D6 -0.00769 -0.00785 0.000001000.00000 53 D7 -0.00018 -0.00288 0.000001000.00000 54 D8 -0.00227 0.02187 0.000001000.00000 55 D9 0.01424 0.00089 0.000001000.00000 56 D10 -0.01450 0.00500 0.000001000.00000 57 D11 -0.01658 0.02975 0.000001000.00000 58 D12 -0.00007 0.00878 0.000001000.00000 59 D13 0.00206 -0.00082 0.000001000.00000 60 D14 -0.00003 0.02393 0.000001000.00000 61 D15 0.01648 0.00296 0.000001000.00000 62 D16 0.05480 0.05529 0.000001000.00000 63 D17 0.16480 0.13138 0.000001000.00000 64 D18 -0.00572 -0.04138 0.000001000.00000 65 D19 0.05327 0.01695 0.000001000.00000 66 D20 0.16327 0.09305 0.000001000.00000 67 D21 -0.00725 -0.07972 0.000001000.00000 68 D22 0.00009 0.00342 0.000001000.00000 69 D23 -0.00217 0.00743 0.000001000.00000 70 D24 0.01425 0.00508 0.000001000.00000 71 D25 -0.01432 -0.00664 0.000001000.00000 72 D26 -0.01657 -0.00263 0.000001000.00000 73 D27 -0.00016 -0.00499 0.000001000.00000 74 D28 0.00222 -0.01916 0.000001000.00000 75 D29 -0.00004 -0.01514 0.000001000.00000 76 D30 0.01638 -0.01750 0.000001000.00000 77 D31 -0.05504 -0.05510 0.000001000.00000 78 D32 -0.05350 -0.07169 0.000001000.00000 79 D33 0.00562 0.03687 0.000001000.00000 80 D34 0.00716 0.02028 0.000001000.00000 81 D35 -0.16500 -0.10071 0.000001000.00000 82 D36 -0.16345 -0.11730 0.000001000.00000 83 D37 -0.05392 -0.05302 0.000001000.00000 84 D38 0.00635 0.04701 0.000001000.00000 85 D39 -0.16444 -0.12693 0.000001000.00000 86 D40 -0.05283 -0.04416 0.000001000.00000 87 D41 0.00744 0.05586 0.000001000.00000 88 D42 -0.16336 -0.11807 0.000001000.00000 RFO step: Lambda0=4.787203644D-07 Lambda=-1.74114095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971570 RMS(Int)= 0.00005126 Iteration 2 RMS(Cart)= 0.00006016 RMS(Int)= 0.00001204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00036 0.00000 -0.00038 -0.00038 2.63255 R2 4.16528 0.00053 0.00000 -0.00411 -0.00412 4.16116 R3 2.05409 0.00001 0.00000 0.00004 0.00004 2.05413 R4 2.05369 0.00001 0.00000 0.00033 0.00033 2.05403 R5 2.63376 -0.00003 0.00000 -0.00051 -0.00051 2.63325 R6 2.06221 -0.00014 0.00000 -0.00029 -0.00029 2.06192 R7 4.15959 0.00016 0.00000 -0.00330 -0.00330 4.15630 R8 2.05417 -0.00001 0.00000 -0.00011 -0.00011 2.05406 R9 2.05388 -0.00002 0.00000 -0.00001 -0.00001 2.05388 R10 2.63419 -0.00023 0.00000 -0.00175 -0.00175 2.63244 R11 2.05380 -0.00001 0.00000 0.00008 0.00008 2.05388 R12 2.05405 0.00001 0.00000 0.00009 0.00009 2.05414 R13 2.63206 -0.00002 0.00000 0.00238 0.00237 2.63443 R14 2.06266 -0.00033 0.00000 -0.00025 -0.00025 2.06241 R15 2.05378 0.00002 0.00000 0.00007 0.00007 2.05385 R16 2.05403 0.00000 0.00000 0.00023 0.00023 2.05426 A1 1.80594 -0.00003 0.00000 0.00094 0.00090 1.80684 A2 2.08935 -0.00005 0.00000 0.00120 0.00120 2.09055 A3 2.07819 -0.00005 0.00000 -0.00347 -0.00347 2.07471 A4 1.77592 0.00023 0.00000 0.00382 0.00383 1.77975 A5 1.57958 -0.00004 0.00000 -0.00027 -0.00026 1.57932 A6 1.99716 0.00003 0.00000 -0.00019 -0.00019 1.99696 A7 2.13349 0.00025 0.00000 -0.00268 -0.00270 2.13079 A8 2.04513 -0.00010 0.00000 -0.00053 -0.00052 2.04460 A9 2.04591 -0.00019 0.00000 0.00136 0.00136 2.04727 A10 1.80681 0.00007 0.00000 0.00269 0.00268 1.80949 A11 2.08844 -0.00003 0.00000 0.00467 0.00467 2.09311 A12 2.07589 0.00001 0.00000 -0.00236 -0.00236 2.07353 A13 1.77950 0.00004 0.00000 -0.00189 -0.00189 1.77761 A14 1.58169 -0.00004 0.00000 -0.00092 -0.00091 1.58078 A15 1.99701 -0.00001 0.00000 -0.00270 -0.00270 1.99432 A16 1.80684 -0.00001 0.00000 -0.00064 -0.00067 1.80617 A17 1.58292 -0.00003 0.00000 0.00509 0.00510 1.58802 A18 1.77504 0.00019 0.00000 -0.00191 -0.00189 1.77315 A19 2.07553 -0.00007 0.00000 -0.00033 -0.00033 2.07520 A20 2.08928 0.00003 0.00000 0.00066 0.00066 2.08994 A21 1.99821 -0.00005 0.00000 -0.00158 -0.00158 1.99663 A22 2.12983 0.00030 0.00000 0.00299 0.00297 2.13280 A23 2.04497 0.00001 0.00000 0.00059 0.00059 2.04556 A24 2.04822 -0.00032 0.00000 -0.00586 -0.00586 2.04236 A25 1.80576 -0.00004 0.00000 0.00108 0.00103 1.80679 A26 1.58069 -0.00004 0.00000 -0.00096 -0.00094 1.57974 A27 1.77473 0.00024 0.00000 0.00996 0.01001 1.78474 A28 2.07442 0.00002 0.00000 0.00345 0.00344 2.07786 A29 2.09312 -0.00013 0.00000 -0.00813 -0.00814 2.08498 A30 1.99707 0.00003 0.00000 -0.00010 -0.00012 1.99696 D1 1.12013 -0.00020 0.00000 0.00640 0.00640 1.12653 D2 -1.64992 -0.00003 0.00000 0.01171 0.01171 -1.63821 D3 3.07842 0.00004 0.00000 0.01244 0.01244 3.09086 D4 0.30838 0.00020 0.00000 0.01775 0.01774 0.32612 D5 -0.59469 -0.00011 0.00000 0.00729 0.00729 -0.58740 D6 2.91845 0.00006 0.00000 0.01260 0.01260 2.93105 D7 0.00038 0.00002 0.00000 -0.01763 -0.01763 -0.01725 D8 -2.09244 0.00001 0.00000 -0.02110 -0.02110 -2.11353 D9 2.18176 -0.00004 0.00000 -0.02186 -0.02185 2.15992 D10 -2.17742 -0.00001 0.00000 -0.02102 -0.02103 -2.19845 D11 2.01295 -0.00002 0.00000 -0.02449 -0.02449 1.98846 D12 0.00397 -0.00006 0.00000 -0.02525 -0.02524 -0.02128 D13 2.09682 -0.00005 0.00000 -0.02118 -0.02118 2.07564 D14 0.00401 -0.00006 0.00000 -0.02465 -0.02464 -0.02064 D15 -2.00498 -0.00011 0.00000 -0.02540 -0.02540 -2.03037 D16 -1.11809 0.00006 0.00000 0.00629 0.00631 -1.11178 D17 -3.08104 -0.00003 0.00000 0.00442 0.00442 -3.07662 D18 0.59901 0.00005 0.00000 0.00604 0.00604 0.60505 D19 1.65180 -0.00009 0.00000 0.00060 0.00061 1.65241 D20 -0.31115 -0.00017 0.00000 -0.00127 -0.00128 -0.31242 D21 -2.91428 -0.00010 0.00000 0.00035 0.00034 -2.91394 D22 -0.00522 0.00008 0.00000 -0.01051 -0.01051 -0.01573 D23 2.08955 0.00000 0.00000 -0.00950 -0.00950 2.08005 D24 -2.18293 -0.00003 0.00000 -0.01014 -0.01014 -2.19307 D25 2.17350 0.00009 0.00000 -0.00499 -0.00500 2.16850 D26 -2.01492 0.00002 0.00000 -0.00399 -0.00399 -2.01891 D27 -0.00421 -0.00002 0.00000 -0.00463 -0.00463 -0.00884 D28 -2.10000 0.00007 0.00000 -0.00820 -0.00820 -2.10820 D29 -0.00523 0.00000 0.00000 -0.00719 -0.00719 -0.01242 D30 2.00548 -0.00004 0.00000 -0.00783 -0.00783 1.99765 D31 1.12573 -0.00021 0.00000 0.00176 0.00174 1.12748 D32 -1.64027 -0.00009 0.00000 0.00985 0.00985 -1.63042 D33 -0.59273 -0.00015 0.00000 -0.00380 -0.00381 -0.59654 D34 2.92445 -0.00003 0.00000 0.00429 0.00430 2.92875 D35 3.08352 0.00004 0.00000 -0.00075 -0.00077 3.08275 D36 0.31752 0.00015 0.00000 0.00733 0.00734 0.32485 D37 -1.12272 0.00013 0.00000 0.01097 0.01097 -1.11175 D38 0.59209 0.00007 0.00000 0.01158 0.01157 0.60366 D39 -3.08124 -0.00008 0.00000 0.00170 0.00173 -3.07952 D40 1.64262 0.00008 0.00000 0.00418 0.00418 1.64681 D41 -2.92575 0.00002 0.00000 0.00479 0.00479 -2.92097 D42 -0.31590 -0.00013 0.00000 -0.00508 -0.00506 -0.32096 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.034174 0.001800 NO RMS Displacement 0.009712 0.001200 NO Predicted change in Energy=-8.572063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685124 2.738035 0.029803 2 6 0 1.437016 1.568288 -0.054082 3 6 0 0.908821 0.383820 -0.563760 4 6 0 -0.695230 -0.122428 0.853340 5 6 0 -0.630278 0.900636 1.796549 6 6 0 -0.899812 2.229168 1.471262 7 1 0 1.119665 3.628205 0.477390 8 1 0 2.307174 1.487845 0.599293 9 1 0 -0.024252 0.721184 2.686287 10 1 0 -1.660679 2.446188 0.726126 11 1 0 -0.779442 2.999969 2.228292 12 1 0 -0.061361 2.938068 -0.734522 13 1 0 1.507034 -0.523696 -0.557248 14 1 0 0.188818 0.438375 -1.376100 15 1 0 -1.438560 -0.061568 0.062747 16 1 0 -0.423877 -1.135941 1.137483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393085 0.000000 3 C 2.438172 1.393458 0.000000 4 C 3.281133 2.868520 2.199418 0.000000 5 C 2.868398 2.853821 2.864783 1.393026 0.000000 6 C 2.201993 2.867787 3.289038 2.440017 1.394079 7 H 1.086997 2.150914 3.413866 4.183591 3.498873 8 H 2.125639 1.091122 2.127664 3.416424 3.225967 9 H 3.409958 3.219086 3.398124 2.126402 1.091378 10 H 2.464312 3.312876 3.538290 2.747010 2.143889 11 H 2.654603 3.488786 4.182107 3.412762 2.148453 12 H 1.086944 2.141129 2.737626 3.505672 3.298654 13 H 3.414536 2.152783 1.086963 2.645891 3.483846 14 H 2.740679 2.140662 1.086866 2.463015 3.309124 15 H 3.514100 3.307418 2.470036 1.086867 2.141314 16 H 4.179058 3.492221 2.641966 1.087005 2.150492 6 7 8 9 10 6 C 0.000000 7 H 2.650165 0.000000 8 H 3.405092 2.450751 0.000000 9 H 2.125302 3.826035 3.221624 0.000000 10 H 1.086850 3.031394 4.083916 3.081520 0.000000 11 H 1.087069 2.658372 3.803598 2.443959 1.827499 12 H 2.463944 1.827524 3.080937 4.076505 2.221094 13 H 4.181629 4.296372 2.454406 3.796720 4.527877 14 H 3.535467 3.804855 3.080747 4.077790 3.445477 15 H 2.742560 4.508977 4.088898 3.081547 2.603507 16 H 3.414950 5.051270 3.825251 2.451001 3.811895 11 12 13 14 15 11 H 0.000000 12 H 3.049219 0.000000 13 H 5.040181 3.804616 0.000000 14 H 4.526691 2.592813 1.825868 0.000000 15 H 3.807497 3.395605 3.045403 2.229032 0.000000 16 H 4.292091 4.498152 2.641093 3.028526 1.827271 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 -1.092783 1.223654 0.185255 2 6 0 -1.427378 0.010555 -0.412343 3 6 0 -1.107393 -1.214425 0.169686 4 6 0 1.091952 -1.224360 0.184623 5 6 0 1.426362 -0.011009 -0.412428 6 6 0 1.109137 1.215548 0.169279 7 1 0 -1.318539 2.156908 -0.324287 8 1 0 -1.615164 0.020097 -1.487142 9 1 0 1.606240 -0.017485 -1.488860 10 1 0 1.127052 1.306485 1.252170 11 1 0 1.339466 2.135112 -0.362764 12 1 0 -1.093925 1.292299 1.270028 13 1 0 -1.331209 -2.139331 -0.355616 14 1 0 -1.125988 -1.300261 1.252998 15 1 0 1.102983 -1.296857 1.269014 16 1 0 1.309702 -2.156750 -0.329976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444493 3.5789203 2.2862806 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3000749637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543075472 A.U. after 10 cycles Convg = 0.9808D-08 -V/T = 2.0102 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 0.000170811 0.000142969 -0.000100950 2 6 0.000194316 0.000162290 -0.000131003 3 6 -0.000445246 -0.000277352 -0.000287598 4 6 0.000265195 -0.000459005 0.000092138 5 6 -0.000089618 0.000926888 -0.000083045 6 6 -0.000109219 -0.000588533 0.000678305 7 1 -0.000036813 -0.000041922 0.000110516 8 1 -0.000024591 -0.000105431 -0.000012430 9 1 -0.000211070 -0.000161863 -0.000103284 10 1 -0.000011511 -0.000114828 0.000024615 11 1 -0.000001328 0.000216197 -0.000193017 12 1 0.000179131 0.000065624 -0.000083061 13 1 0.000369095 0.000212162 0.000030381 14 1 -0.000129153 0.000000350 0.000046787 15 1 0.000035818 0.000038251 -0.000093213 16 1 -0.000155815 -0.000015797 0.000104857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926888 RMS 0.000249112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000447258 RMS 0.000126339 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 31 32 33 34 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08000 0.00168 0.00652 0.01006 0.01402 Eigenvalues --- 0.01735 0.02188 0.02866 0.03315 0.03760 Eigenvalues --- 0.04122 0.04240 0.04509 0.04820 0.05160 Eigenvalues --- 0.05223 0.05562 0.06051 0.06278 0.06547 Eigenvalues --- 0.06885 0.07912 0.09390 0.10121 0.11569 Eigenvalues --- 0.13724 0.14661 0.20485 0.30451 0.32164 Eigenvalues --- 0.34384 0.34506 0.34726 0.34744 0.34964 Eigenvalues --- 0.35117 0.35163 0.35277 0.35351 0.39056 Eigenvalues --- 0.40783 0.447481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62405 -0.56406 -0.16209 -0.15390 0.14267 D17 R1 D42 D20 D39 1 0.13595 0.13361 -0.12062 0.11848 -0.11667 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 0.13361 -0.00024 -0.08000 2 R2 -0.58396 -0.56406 0.00012 0.00168 3 R3 0.00410 -0.00254 -0.00001 0.00652 4 R4 0.00302 -0.00209 0.00011 0.01006 5 R5 -0.05311 -0.15390 -0.00013 0.01402 6 R6 0.00000 -0.00289 0.00011 0.01735 7 R7 0.58402 0.62405 -0.00034 0.02188 8 R8 -0.00410 -0.00050 0.00004 0.02866 9 R9 -0.00301 -0.00077 -0.00007 0.03315 10 R10 -0.05290 -0.16209 -0.00007 0.03760 11 R11 -0.00301 0.00131 -0.00006 0.04122 12 R12 -0.00410 0.00000 -0.00011 0.04240 13 R13 0.05314 0.14267 -0.00041 0.04509 14 R14 0.00000 -0.00020 0.00004 0.04820 15 R15 0.00302 0.00055 -0.00027 0.05160 16 R16 0.00410 -0.00335 -0.00017 0.05223 17 A1 0.10911 0.08973 0.00002 0.05562 18 A2 -0.04627 -0.04308 -0.00012 0.06051 19 A3 -0.01342 -0.01175 -0.00006 0.06278 20 A4 0.04360 -0.02539 0.00005 0.06547 21 A5 0.00009 0.03520 -0.00027 0.06885 22 A6 -0.02077 0.00411 -0.00007 0.07912 23 A7 0.00093 0.02008 -0.00004 0.09390 24 A8 -0.00683 -0.01136 0.00027 0.10121 25 A9 0.00592 -0.01362 0.00024 0.11569 26 A10 -0.10921 -0.10322 -0.00036 0.13724 27 A11 0.04587 0.03466 -0.00001 0.14661 28 A12 0.01419 0.05365 0.00044 0.20485 29 A13 -0.04318 -0.02752 0.00034 0.30451 30 A14 -0.00021 -0.04753 0.00011 0.32164 31 A15 0.02083 0.00529 0.00001 0.34384 32 A16 -0.10939 -0.11536 0.00010 0.34506 33 A17 0.00023 -0.03159 0.00009 0.34726 34 A18 -0.04376 0.01962 -0.00015 0.34744 35 A19 0.01400 0.02316 0.00013 0.34964 36 A20 0.04576 0.03795 0.00012 0.35117 37 A21 0.02092 0.00567 0.00005 0.35163 38 A22 -0.00087 0.02007 0.00008 0.35277 39 A23 0.00676 -0.02662 -0.00009 0.35351 40 A24 -0.00588 0.00723 -0.00030 0.39056 41 A25 0.10914 0.10156 -0.00013 0.40783 42 A26 0.00011 0.05218 0.00000 0.44748 43 A27 0.04379 0.00454 0.000001000.00000 44 A28 -0.01420 -0.05438 0.000001000.00000 45 A29 -0.04611 -0.03394 0.000001000.00000 46 A30 -0.02098 0.00518 0.000001000.00000 47 D1 0.05423 0.05250 0.000001000.00000 48 D2 0.05300 0.07042 0.000001000.00000 49 D3 0.16442 0.06374 0.000001000.00000 50 D4 0.16318 0.08165 0.000001000.00000 51 D5 -0.00612 -0.03858 0.000001000.00000 52 D6 -0.00735 -0.02066 0.000001000.00000 53 D7 -0.00064 -0.00276 0.000001000.00000 54 D8 -0.00226 0.02377 0.000001000.00000 55 D9 0.01441 0.00519 0.000001000.00000 56 D10 -0.01497 0.01811 0.000001000.00000 57 D11 -0.01659 0.04464 0.000001000.00000 58 D12 0.00008 0.02606 0.000001000.00000 59 D13 0.00162 0.00827 0.000001000.00000 60 D14 -0.00001 0.03480 0.000001000.00000 61 D15 0.01667 0.01622 0.000001000.00000 62 D16 0.05426 0.04394 0.000001000.00000 63 D17 0.16467 0.13595 0.000001000.00000 64 D18 -0.00594 -0.05600 0.000001000.00000 65 D19 0.05290 0.02648 0.000001000.00000 66 D20 0.16331 0.11848 0.000001000.00000 67 D21 -0.00731 -0.07347 0.000001000.00000 68 D22 0.00086 0.00148 0.000001000.00000 69 D23 -0.00188 -0.00181 0.000001000.00000 70 D24 0.01461 -0.00114 0.000001000.00000 71 D25 -0.01397 -0.01632 0.000001000.00000 72 D26 -0.01671 -0.01961 0.000001000.00000 73 D27 -0.00022 -0.01893 0.000001000.00000 74 D28 0.00269 -0.02509 0.000001000.00000 75 D29 -0.00006 -0.02838 0.000001000.00000 76 D30 0.01644 -0.02771 0.000001000.00000 77 D31 -0.05404 -0.05199 0.000001000.00000 78 D32 -0.05287 -0.05505 0.000001000.00000 79 D33 0.00625 0.04667 0.000001000.00000 80 D34 0.00742 0.04361 0.000001000.00000 81 D35 -0.16443 -0.09115 0.000001000.00000 82 D36 -0.16326 -0.09421 0.000001000.00000 83 D37 -0.05472 -0.05543 0.000001000.00000 84 D38 0.00591 0.04955 0.000001000.00000 85 D39 -0.16443 -0.11667 0.000001000.00000 86 D40 -0.05328 -0.05938 0.000001000.00000 87 D41 0.00734 0.04561 0.000001000.00000 88 D42 -0.16299 -0.12062 0.000001000.00000 RFO step: Lambda0=7.057322850D-07 Lambda=-2.85466904D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00934382 RMS(Int)= 0.00003667 Iteration 2 RMS(Cart)= 0.00004684 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00001 0.00000 0.00029 0.00029 2.63283 R2 4.16116 0.00033 0.00000 0.00397 0.00397 4.16513 R3 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R4 2.05403 -0.00005 0.00000 -0.00017 -0.00017 2.05386 R5 2.63325 0.00021 0.00000 0.00002 0.00002 2.63327 R6 2.06192 -0.00002 0.00000 0.00007 0.00007 2.06200 R7 4.15630 0.00018 0.00000 0.00672 0.00672 4.16302 R8 2.05406 0.00003 0.00000 0.00005 0.00005 2.05412 R9 2.05388 0.00005 0.00000 0.00005 0.00005 2.05392 R10 2.63244 0.00033 0.00000 0.00072 0.00072 2.63316 R11 2.05388 0.00005 0.00000 -0.00009 -0.00009 2.05379 R12 2.05414 0.00000 0.00000 -0.00004 -0.00004 2.05411 R13 2.63443 -0.00045 0.00000 -0.00158 -0.00158 2.63285 R14 2.06241 -0.00017 0.00000 -0.00013 -0.00013 2.06227 R15 2.05385 -0.00003 0.00000 -0.00006 -0.00006 2.05379 R16 2.05426 0.00002 0.00000 -0.00015 -0.00015 2.05411 A1 1.80684 0.00001 0.00000 0.00027 0.00023 1.80707 A2 2.09055 0.00008 0.00000 -0.00046 -0.00045 2.09010 A3 2.07471 -0.00011 0.00000 0.00093 0.00093 2.07564 A4 1.77975 -0.00006 0.00000 -0.00034 -0.00032 1.77943 A5 1.57932 0.00010 0.00000 -0.00018 -0.00017 1.57915 A6 1.99696 0.00000 0.00000 -0.00032 -0.00032 1.99664 A7 2.13079 0.00010 0.00000 0.00198 0.00196 2.13275 A8 2.04460 0.00008 0.00000 0.00028 0.00028 2.04489 A9 2.04727 -0.00019 0.00000 -0.00181 -0.00180 2.04546 A10 1.80949 -0.00004 0.00000 -0.00191 -0.00193 1.80756 A11 2.09311 -0.00031 0.00000 -0.00277 -0.00276 2.09035 A12 2.07353 0.00014 0.00000 0.00117 0.00117 2.07470 A13 1.77761 0.00027 0.00000 0.00192 0.00193 1.77954 A14 1.58078 -0.00009 0.00000 0.00000 0.00000 1.58078 A15 1.99432 0.00011 0.00000 0.00186 0.00186 1.99617 A16 1.80617 0.00001 0.00000 0.00021 0.00018 1.80635 A17 1.58802 -0.00014 0.00000 -0.00584 -0.00583 1.58219 A18 1.77315 0.00019 0.00000 0.00337 0.00339 1.77654 A19 2.07520 0.00000 0.00000 0.00131 0.00130 2.07651 A20 2.08994 -0.00004 0.00000 -0.00085 -0.00085 2.08909 A21 1.99663 0.00001 0.00000 0.00064 0.00064 1.99728 A22 2.13280 0.00022 0.00000 -0.00034 -0.00036 2.13244 A23 2.04556 -0.00028 0.00000 -0.00045 -0.00045 2.04511 A24 2.04236 0.00008 0.00000 0.00336 0.00336 2.04572 A25 1.80679 -0.00001 0.00000 -0.00067 -0.00071 1.80608 A26 1.57974 0.00000 0.00000 0.00080 0.00081 1.58055 A27 1.78474 -0.00009 0.00000 -0.00567 -0.00564 1.77910 A28 2.07786 -0.00007 0.00000 -0.00231 -0.00231 2.07555 A29 2.08498 0.00016 0.00000 0.00474 0.00474 2.08972 A30 1.99696 -0.00004 0.00000 0.00022 0.00022 1.99717 D1 1.12653 -0.00007 0.00000 -0.00687 -0.00687 1.11965 D2 -1.63821 0.00000 0.00000 -0.00778 -0.00778 -1.64599 D3 3.09086 -0.00010 0.00000 -0.00733 -0.00734 3.08352 D4 0.32612 -0.00003 0.00000 -0.00824 -0.00824 0.31788 D5 -0.58740 -0.00016 0.00000 -0.00711 -0.00711 -0.59451 D6 2.93105 -0.00009 0.00000 -0.00802 -0.00802 2.92304 D7 -0.01725 0.00004 0.00000 0.01612 0.01612 -0.00113 D8 -2.11353 0.00012 0.00000 0.01840 0.01840 -2.09513 D9 2.15992 0.00017 0.00000 0.01860 0.01861 2.17852 D10 -2.19845 -0.00003 0.00000 0.01667 0.01667 -2.18178 D11 1.98846 0.00005 0.00000 0.01895 0.01895 2.00741 D12 -0.02128 0.00010 0.00000 0.01915 0.01916 -0.00212 D13 2.07564 -0.00004 0.00000 0.01707 0.01707 2.09271 D14 -0.02064 0.00004 0.00000 0.01935 0.01935 -0.00129 D15 -2.03037 0.00009 0.00000 0.01956 0.01956 -2.01082 D16 -1.11178 0.00004 0.00000 -0.00625 -0.00624 -1.11802 D17 -3.07662 -0.00010 0.00000 -0.00589 -0.00588 -3.08250 D18 0.60505 -0.00004 0.00000 -0.00700 -0.00699 0.59806 D19 1.65241 0.00003 0.00000 -0.00491 -0.00491 1.64750 D20 -0.31242 -0.00012 0.00000 -0.00455 -0.00455 -0.31698 D21 -2.91394 -0.00006 0.00000 -0.00566 -0.00566 -2.91960 D22 -0.01573 0.00016 0.00000 0.01302 0.01302 -0.00271 D23 2.08005 0.00012 0.00000 0.01274 0.01274 2.09279 D24 -2.19307 0.00012 0.00000 0.01241 0.01241 -2.18066 D25 2.16850 -0.00008 0.00000 0.00997 0.00997 2.17847 D26 -2.01891 -0.00012 0.00000 0.00969 0.00969 -2.00922 D27 -0.00884 -0.00012 0.00000 0.00936 0.00936 0.00053 D28 -2.10820 0.00005 0.00000 0.01209 0.01209 -2.09611 D29 -0.01242 0.00000 0.00000 0.01181 0.01181 -0.00061 D30 1.99765 0.00000 0.00000 0.01148 0.01148 2.00913 D31 1.12748 -0.00011 0.00000 -0.00483 -0.00484 1.12264 D32 -1.63042 -0.00017 0.00000 -0.01313 -0.01313 -1.64355 D33 -0.59654 0.00005 0.00000 0.00156 0.00156 -0.59498 D34 2.92875 -0.00001 0.00000 -0.00674 -0.00673 2.92202 D35 3.08275 0.00012 0.00000 -0.00087 -0.00089 3.08186 D36 0.32485 0.00005 0.00000 -0.00918 -0.00918 0.31567 D37 -1.11175 0.00007 0.00000 -0.00889 -0.00888 -1.12063 D38 0.60366 0.00004 0.00000 -0.00909 -0.00909 0.59458 D39 -3.07952 0.00011 0.00000 -0.00368 -0.00366 -3.08318 D40 1.64681 0.00006 0.00000 -0.00138 -0.00138 1.64543 D41 -2.92097 0.00003 0.00000 -0.00158 -0.00158 -2.92255 D42 -0.32096 0.00010 0.00000 0.00383 0.00384 -0.31712 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.026311 0.001800 NO RMS Displacement 0.009345 0.001200 NO Predicted change in Energy=-1.402508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690381 2.739952 0.034204 2 6 0 1.436626 1.566908 -0.056319 3 6 0 0.904150 0.385909 -0.569605 4 6 0 -0.692155 -0.125351 0.859915 5 6 0 -0.629683 0.902650 1.798473 6 6 0 -0.904234 2.227740 1.466986 7 1 0 1.128092 3.623863 0.491006 8 1 0 2.308328 1.479595 0.594176 9 1 0 -0.028314 0.726053 2.691848 10 1 0 -1.661098 2.435464 0.715204 11 1 0 -0.790573 3.005838 2.217446 12 1 0 -0.052226 2.950929 -0.730832 13 1 0 1.503950 -0.520616 -0.571171 14 1 0 0.178000 0.444655 -1.376194 15 1 0 -1.435178 -0.071358 0.068599 16 1 0 -0.415903 -1.136084 1.149125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393236 0.000000 3 C 2.439631 1.393468 0.000000 4 C 3.286817 2.869658 2.202976 0.000000 5 C 2.868953 2.855017 2.868354 1.393406 0.000000 6 C 2.204093 2.869980 3.287902 2.439375 1.393242 7 H 1.086994 2.150772 3.414585 4.184017 3.493456 8 H 2.125987 1.091161 2.126559 3.413117 3.227243 9 H 3.411068 3.225757 3.409145 2.126395 1.091307 10 H 2.466968 3.308403 3.525891 2.741818 2.141683 11 H 2.651503 3.492985 4.183750 3.414223 2.150540 12 H 1.086857 2.141766 2.742258 3.521858 3.305493 13 H 3.414626 2.151130 1.086991 2.650871 3.491888 14 H 2.742288 2.141415 1.086890 2.466224 3.307660 15 H 3.524578 3.308592 2.467560 1.086821 2.142423 16 H 4.182172 3.491579 2.648213 1.086986 2.150300 6 7 8 9 10 6 C 0.000000 7 H 2.651800 0.000000 8 H 3.412048 2.449793 0.000000 9 H 2.126637 3.818151 3.229233 0.000000 10 H 1.086816 3.040089 4.084688 3.081427 0.000000 11 H 1.086989 2.654021 3.816754 2.450207 1.827532 12 H 2.465629 1.827260 3.081021 4.082326 2.223779 13 H 4.184124 4.294903 2.450694 3.814356 4.517820 14 H 3.526229 3.807423 3.080869 4.082979 3.423382 15 H 2.742852 4.517016 4.086016 3.081651 2.598710 16 H 3.413914 5.047190 3.817221 2.449036 3.807197 11 12 13 14 15 11 H 0.000000 12 H 3.039821 0.000000 13 H 5.047484 3.807729 0.000000 14 H 4.517968 2.598250 1.827006 0.000000 15 H 3.808174 3.418459 3.041318 2.226216 0.000000 16 H 4.293856 4.513333 2.650293 3.037876 1.827594 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 -1.100148 1.220900 0.178028 2 6 0 -1.428010 0.001989 -0.411776 3 6 0 -1.102767 -1.218729 0.176287 4 6 0 1.100207 -1.220739 0.178129 5 6 0 1.427004 -0.001912 -0.412839 6 6 0 1.103943 1.218632 0.176252 7 1 0 -1.324752 2.149119 -0.341126 8 1 0 -1.616384 0.003324 -1.486553 9 1 0 1.612842 -0.003329 -1.488206 10 1 0 1.115501 1.298535 1.260066 11 1 0 1.329263 2.145343 -0.345268 12 1 0 -1.108277 1.299434 1.262013 13 1 0 -1.328434 -2.145781 -0.344480 14 1 0 -1.114601 -1.298808 1.260158 15 1 0 1.111614 -1.300171 1.261984 16 1 0 1.321858 -2.148507 -0.343078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4436122 3.5732702 2.2835636 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2279163024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543090670 A.U. after 10 cycles Convg = 0.5541D-08 -V/T = 2.0102 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 0.000110810 0.000056294 -0.000109325 2 6 0.000079125 0.000088855 -0.000130470 3 6 -0.000054992 0.000028811 -0.000116051 4 6 0.000356196 -0.000146971 0.000149763 5 6 -0.000362261 0.000004563 -0.000004758 6 6 0.000038784 -0.000072274 0.000257962 7 1 0.000046812 -0.000024694 0.000001948 8 1 -0.000071967 -0.000039897 0.000034847 9 1 -0.000018424 0.000068289 -0.000166668 10 1 -0.000011450 0.000010209 -0.000000778 11 1 -0.000037294 -0.000004108 0.000015992 12 1 0.000036094 -0.000005704 -0.000030120 13 1 0.000087641 0.000051530 0.000021200 14 1 -0.000034419 -0.000019570 0.000030386 15 1 -0.000012565 0.000044069 0.000013178 16 1 -0.000152090 -0.000039403 0.000032893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362261 RMS 0.000106104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243964 RMS 0.000057001 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 30 31 32 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07718 0.00163 0.00634 0.01060 0.01372 Eigenvalues --- 0.01868 0.02275 0.02868 0.03395 0.03694 Eigenvalues --- 0.04131 0.04227 0.04680 0.04827 0.05178 Eigenvalues --- 0.05232 0.05548 0.06045 0.06271 0.06545 Eigenvalues --- 0.06872 0.07866 0.09380 0.10151 0.11029 Eigenvalues --- 0.13577 0.14555 0.19637 0.30432 0.32149 Eigenvalues --- 0.34380 0.34468 0.34545 0.34732 0.34935 Eigenvalues --- 0.35113 0.35159 0.35271 0.35350 0.39085 Eigenvalues --- 0.40784 0.446201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62413 -0.56539 -0.16039 -0.15378 0.14039 D17 R1 D42 D20 A16 1 0.13355 0.13319 -0.13213 0.12863 -0.11674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05303 0.13319 -0.00008 -0.07718 2 R2 -0.58403 -0.56539 0.00001 0.00163 3 R3 0.00410 -0.00269 0.00004 0.00634 4 R4 0.00301 -0.00261 0.00001 0.01060 5 R5 -0.05307 -0.15378 -0.00005 0.01372 6 R6 0.00000 -0.00345 0.00002 0.01868 7 R7 0.58396 0.62413 0.00003 0.02275 8 R8 -0.00410 -0.00045 0.00000 0.02868 9 R9 -0.00302 -0.00085 -0.00001 0.03395 10 R10 -0.05296 -0.16039 0.00006 0.03694 11 R11 -0.00302 0.00177 0.00000 0.04131 12 R12 -0.00410 0.00003 0.00003 0.04227 13 R13 0.05298 0.14039 -0.00001 0.04680 14 R14 0.00000 -0.00232 0.00004 0.04827 15 R15 0.00301 0.00094 -0.00004 0.05178 16 R16 0.00410 -0.00337 -0.00001 0.05232 17 A1 0.10926 0.08537 0.00003 0.05548 18 A2 -0.04606 -0.04494 -0.00002 0.06045 19 A3 -0.01362 -0.00922 -0.00003 0.06271 20 A4 0.04357 -0.03381 -0.00003 0.06545 21 A5 -0.00006 0.04027 0.00000 0.06872 22 A6 -0.02073 0.00794 -0.00006 0.07866 23 A7 0.00011 0.01819 -0.00006 0.09380 24 A8 -0.00642 -0.00872 0.00001 0.10151 25 A9 0.00630 -0.01038 0.00022 0.11029 26 A10 -0.10921 -0.10772 -0.00020 0.13577 27 A11 0.04611 0.03287 -0.00007 0.14555 28 A12 0.01387 0.05319 0.00032 0.19637 29 A13 -0.04354 -0.03028 0.00001 0.30432 30 A14 -0.00007 -0.04340 0.00007 0.32149 31 A15 0.02085 0.00949 0.00004 0.34380 32 A16 -0.10918 -0.11674 -0.00014 0.34468 33 A17 0.00001 -0.02750 -0.00013 0.34545 34 A18 -0.04366 0.01767 -0.00001 0.34732 35 A19 0.01386 0.02160 0.00004 0.34935 36 A20 0.04564 0.03810 0.00003 0.35113 37 A21 0.02076 0.00653 0.00002 0.35159 38 A22 -0.00010 0.02256 0.00002 0.35271 39 A23 0.00645 -0.03438 0.00001 0.35350 40 A24 -0.00636 0.00584 -0.00003 0.39085 41 A25 0.10921 0.10113 0.00003 0.40784 42 A26 0.00006 0.05237 -0.00009 0.44620 43 A27 0.04355 -0.00542 0.000001000.00000 44 A28 -0.01381 -0.05265 0.000001000.00000 45 A29 -0.04582 -0.02699 0.000001000.00000 46 A30 -0.02078 0.00231 0.000001000.00000 47 D1 0.05416 0.06494 0.000001000.00000 48 D2 0.05290 0.07020 0.000001000.00000 49 D3 0.16442 0.06151 0.000001000.00000 50 D4 0.16317 0.06676 0.000001000.00000 51 D5 -0.00618 -0.03053 0.000001000.00000 52 D6 -0.00743 -0.02527 0.000001000.00000 53 D7 -0.00007 -0.00873 0.000001000.00000 54 D8 -0.00207 0.01607 0.000001000.00000 55 D9 0.01449 0.00182 0.000001000.00000 56 D10 -0.01462 0.01983 0.000001000.00000 57 D11 -0.01662 0.04463 0.000001000.00000 58 D12 -0.00006 0.03038 0.000001000.00000 59 D13 0.00198 0.00576 0.000001000.00000 60 D14 -0.00001 0.03056 0.000001000.00000 61 D15 0.01654 0.01631 0.000001000.00000 62 D16 0.05427 0.03442 0.000001000.00000 63 D17 0.16452 0.13355 0.000001000.00000 64 D18 -0.00603 -0.06367 0.000001000.00000 65 D19 0.05295 0.02950 0.000001000.00000 66 D20 0.16319 0.12863 0.000001000.00000 67 D21 -0.00735 -0.06859 0.000001000.00000 68 D22 0.00013 0.00180 0.000001000.00000 69 D23 -0.00206 -0.00131 0.000001000.00000 70 D24 0.01445 0.00087 0.000001000.00000 71 D25 -0.01445 -0.02102 0.000001000.00000 72 D26 -0.01664 -0.02412 0.000001000.00000 73 D27 -0.00013 -0.02195 0.000001000.00000 74 D28 0.00217 -0.02495 0.000001000.00000 75 D29 -0.00002 -0.02805 0.000001000.00000 76 D30 0.01649 -0.02588 0.000001000.00000 77 D31 -0.05441 -0.05064 0.000001000.00000 78 D32 -0.05310 -0.03329 0.000001000.00000 79 D33 0.00607 0.04452 0.000001000.00000 80 D34 0.00738 0.06187 0.000001000.00000 81 D35 -0.16459 -0.09314 0.000001000.00000 82 D36 -0.16328 -0.07579 0.000001000.00000 83 D37 -0.05431 -0.05429 0.000001000.00000 84 D38 0.00608 0.05088 0.000001000.00000 85 D39 -0.16451 -0.10663 0.000001000.00000 86 D40 -0.05303 -0.07979 0.000001000.00000 87 D41 0.00737 0.02539 0.000001000.00000 88 D42 -0.16323 -0.13213 0.000001000.00000 RFO step: Lambda0=7.602495942D-08 Lambda=-2.45780565D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163053 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 -0.00004 0.00000 0.00015 0.00015 2.63298 R2 4.16513 0.00024 0.00000 0.00175 0.00175 4.16688 R3 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R4 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R5 2.63327 0.00001 0.00000 -0.00015 -0.00015 2.63313 R6 2.06200 -0.00003 0.00000 0.00001 0.00001 2.06200 R7 4.16302 0.00012 0.00000 0.00310 0.00310 4.16612 R8 2.05412 0.00001 0.00000 -0.00001 -0.00001 2.05411 R9 2.05392 0.00000 0.00000 -0.00002 -0.00002 2.05390 R10 2.63316 -0.00001 0.00000 -0.00006 -0.00006 2.63309 R11 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R12 2.05411 0.00001 0.00000 0.00002 0.00002 2.05413 R13 2.63285 -0.00006 0.00000 -0.00002 -0.00002 2.63282 R14 2.06227 -0.00016 0.00000 -0.00028 -0.00028 2.06199 R15 2.05379 0.00001 0.00000 0.00002 0.00002 2.05381 R16 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 A1 1.80707 -0.00002 0.00000 -0.00004 -0.00004 1.80703 A2 2.09010 -0.00003 0.00000 -0.00003 -0.00003 2.09007 A3 2.07564 -0.00001 0.00000 -0.00033 -0.00033 2.07531 A4 1.77943 0.00005 0.00000 0.00036 0.00036 1.77979 A5 1.57915 0.00002 0.00000 0.00041 0.00041 1.57957 A6 1.99664 0.00002 0.00000 -0.00001 -0.00001 1.99663 A7 2.13275 0.00010 0.00000 0.00027 0.00027 2.13302 A8 2.04489 -0.00002 0.00000 -0.00010 -0.00010 2.04479 A9 2.04546 -0.00009 0.00000 -0.00041 -0.00041 2.04506 A10 1.80756 0.00001 0.00000 -0.00037 -0.00037 1.80719 A11 2.09035 -0.00008 0.00000 -0.00018 -0.00018 2.09017 A12 2.07470 0.00005 0.00000 0.00011 0.00011 2.07480 A13 1.77954 0.00004 0.00000 0.00030 0.00030 1.77984 A14 1.58078 -0.00003 0.00000 -0.00061 -0.00061 1.58017 A15 1.99617 0.00003 0.00000 0.00044 0.00044 1.99661 A16 1.80635 -0.00001 0.00000 0.00000 0.00000 1.80635 A17 1.58219 -0.00003 0.00000 -0.00168 -0.00168 1.58051 A18 1.77654 0.00012 0.00000 0.00195 0.00195 1.77848 A19 2.07651 -0.00005 0.00000 0.00007 0.00006 2.07657 A20 2.08909 0.00001 0.00000 -0.00011 -0.00011 2.08898 A21 1.99728 -0.00001 0.00000 -0.00014 -0.00014 1.99714 A22 2.13244 0.00017 0.00000 0.00099 0.00099 2.13343 A23 2.04511 -0.00007 0.00000 -0.00027 -0.00027 2.04484 A24 2.04572 -0.00011 0.00000 -0.00050 -0.00050 2.04521 A25 1.80608 -0.00001 0.00000 0.00017 0.00017 1.80625 A26 1.58055 -0.00002 0.00000 -0.00022 -0.00022 1.58033 A27 1.77910 0.00006 0.00000 0.00030 0.00030 1.77940 A28 2.07555 0.00000 0.00000 0.00023 0.00023 2.07579 A29 2.08972 -0.00001 0.00000 -0.00026 -0.00026 2.08946 A30 1.99717 -0.00001 0.00000 -0.00010 -0.00010 1.99707 D1 1.11965 -0.00005 0.00000 -0.00053 -0.00053 1.11913 D2 -1.64599 0.00000 0.00000 0.00028 0.00028 -1.64571 D3 3.08352 -0.00003 0.00000 -0.00012 -0.00012 3.08340 D4 0.31788 0.00002 0.00000 0.00068 0.00068 0.31856 D5 -0.59451 -0.00006 0.00000 -0.00088 -0.00088 -0.59539 D6 2.92304 -0.00001 0.00000 -0.00008 -0.00008 2.92296 D7 -0.00113 -0.00001 0.00000 0.00166 0.00166 0.00053 D8 -2.09513 -0.00001 0.00000 0.00145 0.00145 -2.09368 D9 2.17852 0.00000 0.00000 0.00157 0.00157 2.18010 D10 -2.18178 0.00001 0.00000 0.00155 0.00155 -2.18023 D11 2.00741 0.00002 0.00000 0.00134 0.00134 2.00875 D12 -0.00212 0.00002 0.00000 0.00146 0.00146 -0.00066 D13 2.09271 -0.00002 0.00000 0.00142 0.00142 2.09414 D14 -0.00129 -0.00001 0.00000 0.00122 0.00122 -0.00007 D15 -2.01082 0.00000 0.00000 0.00134 0.00134 -2.00948 D16 -1.11802 0.00001 0.00000 -0.00157 -0.00157 -1.11959 D17 -3.08250 -0.00001 0.00000 -0.00159 -0.00159 -3.08409 D18 0.59806 -0.00001 0.00000 -0.00248 -0.00248 0.59558 D19 1.64750 -0.00003 0.00000 -0.00231 -0.00231 1.64519 D20 -0.31698 -0.00005 0.00000 -0.00234 -0.00233 -0.31931 D21 -2.91960 -0.00004 0.00000 -0.00322 -0.00322 -2.92282 D22 -0.00271 0.00008 0.00000 0.00299 0.00299 0.00028 D23 2.09279 0.00002 0.00000 0.00258 0.00258 2.09537 D24 -2.18066 0.00002 0.00000 0.00226 0.00226 -2.17840 D25 2.17847 0.00001 0.00000 0.00277 0.00277 2.18124 D26 -2.00922 -0.00005 0.00000 0.00236 0.00236 -2.00686 D27 0.00053 -0.00005 0.00000 0.00204 0.00204 0.00256 D28 -2.09611 0.00004 0.00000 0.00311 0.00311 -2.09300 D29 -0.00061 -0.00003 0.00000 0.00270 0.00270 0.00209 D30 2.00913 -0.00003 0.00000 0.00238 0.00238 2.01151 D31 1.12264 -0.00011 0.00000 -0.00215 -0.00215 1.12048 D32 -1.64355 -0.00004 0.00000 -0.00269 -0.00269 -1.64623 D33 -0.59498 -0.00005 0.00000 -0.00018 -0.00018 -0.59516 D34 2.92202 0.00002 0.00000 -0.00071 -0.00071 2.92131 D35 3.08186 0.00005 0.00000 0.00023 0.00023 3.08209 D36 0.31567 0.00012 0.00000 -0.00030 -0.00030 0.31537 D37 -1.12063 0.00008 0.00000 -0.00019 -0.00019 -1.12082 D38 0.59458 0.00005 0.00000 -0.00027 -0.00027 0.59431 D39 -3.08318 0.00002 0.00000 -0.00055 -0.00055 -3.08373 D40 1.64543 0.00002 0.00000 0.00039 0.00039 1.64583 D41 -2.92255 -0.00001 0.00000 0.00031 0.00031 -2.92224 D42 -0.31712 -0.00004 0.00000 0.00003 0.00003 -0.31709 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006172 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-1.191311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691399 2.740451 0.034403 2 6 0 1.436858 1.566883 -0.056980 3 6 0 0.903912 0.386527 -0.571048 4 6 0 -0.691555 -0.126436 0.861325 5 6 0 -0.630298 0.902738 1.798626 6 6 0 -0.904873 2.227665 1.466559 7 1 0 1.129716 3.623667 0.491962 8 1 0 2.308029 1.478249 0.594053 9 1 0 -0.030035 0.727070 2.692747 10 1 0 -1.661042 2.435263 0.714024 11 1 0 -0.792304 3.005748 2.217203 12 1 0 -0.050391 2.952611 -0.731101 13 1 0 1.503972 -0.519817 -0.574437 14 1 0 0.176108 0.446115 -1.376065 15 1 0 -1.434022 -0.073883 0.069391 16 1 0 -0.415310 -1.136704 1.152201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393313 0.000000 3 C 2.439813 1.393390 0.000000 4 C 3.288678 2.870671 2.204618 0.000000 5 C 2.869940 2.856133 2.869779 1.393372 0.000000 6 C 2.205018 2.870803 3.288363 2.440001 1.393231 7 H 1.086993 2.150822 3.414682 4.185299 3.494063 8 H 2.125995 1.091165 2.126232 3.412324 3.227379 9 H 3.411886 3.227703 3.411831 2.126074 1.091159 10 H 2.467591 3.308401 3.525297 2.742973 2.141828 11 H 2.652617 3.494483 4.184712 3.414548 2.150373 12 H 1.086858 2.141632 2.742461 3.525257 3.307233 13 H 3.414719 2.150949 1.086988 2.652640 3.494309 14 H 2.742065 2.141400 1.086877 2.467097 3.307183 15 H 3.526913 3.309084 2.467403 1.086821 2.142432 16 H 4.184090 3.493140 2.651446 1.086997 2.150211 6 7 8 9 10 6 C 0.000000 7 H 2.652963 0.000000 8 H 3.412570 2.449829 0.000000 9 H 2.126186 3.818214 3.230377 0.000000 10 H 1.086829 3.041373 4.084581 3.081145 0.000000 11 H 1.086993 2.655643 3.818369 2.449402 1.827486 12 H 2.466859 1.827253 3.080896 4.083648 2.224912 13 H 4.185314 4.294850 2.450335 3.818691 4.517736 14 H 3.524621 3.807327 3.080869 4.083707 3.420571 15 H 2.743939 4.519203 4.085014 3.081348 2.600558 16 H 3.414304 5.048183 3.816555 2.448545 3.808253 11 12 13 14 15 11 H 0.000000 12 H 3.040684 0.000000 13 H 5.049332 3.807668 0.000000 14 H 4.516761 2.598038 1.827253 0.000000 15 H 3.809072 3.422702 3.040589 2.225367 0.000000 16 H 4.293747 4.516911 2.654331 3.040924 1.827523 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 -1.102583 1.219799 0.176841 2 6 0 -1.428395 -0.000250 -0.411928 3 6 0 -1.101906 -1.220014 0.177238 4 6 0 1.102711 -1.219889 0.176913 5 6 0 1.427737 0.000309 -0.412119 6 6 0 1.102435 1.220112 0.177246 7 1 0 -1.328140 2.147143 -0.343458 8 1 0 -1.615406 -0.000314 -1.486948 9 1 0 1.614971 0.000298 -1.487094 10 1 0 1.112588 1.299699 1.261109 11 1 0 1.327503 2.147253 -0.343626 12 1 0 -1.112324 1.299311 1.260743 13 1 0 -1.327506 -2.147706 -0.342411 14 1 0 -1.111932 -1.298727 1.261214 15 1 0 1.113434 -1.300859 1.260661 16 1 0 1.326823 -2.146494 -0.345330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429522 3.5703611 2.2819866 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1880247754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543092248 A.U. after 9 cycles Convg = 0.2730D-08 -V/T = 2.0102 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 0.000048716 0.000014867 -0.000110758 2 6 0.000000787 0.000015089 0.000010041 3 6 0.000008335 0.000082667 -0.000104805 4 6 0.000202471 -0.000053996 0.000119146 5 6 -0.000266186 -0.000056758 -0.000036066 6 6 0.000031359 -0.000017043 0.000138254 7 1 0.000036152 -0.000031008 0.000020966 8 1 -0.000026484 -0.000013146 -0.000014857 9 1 0.000045677 0.000039336 -0.000077664 10 1 0.000000179 0.000000223 -0.000009815 11 1 -0.000017164 0.000002729 0.000000444 12 1 0.000002510 0.000004459 -0.000003177 13 1 0.000032227 0.000020172 0.000046885 14 1 -0.000002737 -0.000027654 0.000002609 15 1 -0.000011644 0.000041648 0.000015104 16 1 -0.000084196 -0.000021583 0.000003695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266186 RMS 0.000066917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109576 RMS 0.000029525 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 30 31 32 33 34 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07575 0.00190 0.00755 0.01032 0.01445 Eigenvalues --- 0.02012 0.02336 0.02875 0.03550 0.03673 Eigenvalues --- 0.04132 0.04209 0.04763 0.04829 0.05171 Eigenvalues --- 0.05279 0.05540 0.06066 0.06257 0.06538 Eigenvalues --- 0.06881 0.07787 0.09361 0.10162 0.10448 Eigenvalues --- 0.13365 0.14515 0.19037 0.30437 0.32140 Eigenvalues --- 0.34328 0.34394 0.34520 0.34732 0.34930 Eigenvalues --- 0.35113 0.35158 0.35270 0.35350 0.39115 Eigenvalues --- 0.40796 0.445441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D42 1 0.62493 -0.56412 -0.16033 -0.15381 -0.14008 R13 R1 D20 D17 A16 1 0.13906 0.13284 0.13004 0.12936 -0.11824 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.13284 0.00000 -0.07575 2 R2 -0.58403 -0.56412 0.00002 0.00190 3 R3 0.00410 -0.00275 -0.00001 0.00755 4 R4 0.00301 -0.00280 0.00002 0.01032 5 R5 -0.05302 -0.15381 -0.00002 0.01445 6 R6 0.00000 -0.00415 0.00001 0.02012 7 R7 0.58401 0.62493 0.00001 0.02336 8 R8 -0.00410 -0.00035 0.00000 0.02875 9 R9 -0.00302 -0.00087 0.00003 0.03550 10 R10 -0.05300 -0.16033 -0.00001 0.03673 11 R11 -0.00302 0.00201 0.00000 0.04132 12 R12 -0.00410 0.00000 0.00003 0.04209 13 R13 0.05299 0.13906 0.00000 0.04763 14 R14 0.00000 -0.00349 0.00002 0.04829 15 R15 0.00301 0.00127 -0.00001 0.05171 16 R16 0.00410 -0.00340 0.00000 0.05279 17 A1 0.10923 0.08336 0.00001 0.05540 18 A2 -0.04604 -0.04666 0.00000 0.06066 19 A3 -0.01373 -0.00870 -0.00001 0.06257 20 A4 0.04357 -0.03567 -0.00002 0.06538 21 A5 0.00000 0.04204 -0.00001 0.06881 22 A6 -0.02078 0.01045 -0.00005 0.07787 23 A7 -0.00003 0.01618 -0.00004 0.09361 24 A8 -0.00634 -0.00756 0.00000 0.10162 25 A9 0.00637 -0.00777 0.00013 0.10448 26 A10 -0.10922 -0.10924 -0.00011 0.13365 27 A11 0.04610 0.03128 -0.00001 0.14515 28 A12 0.01378 0.05135 0.00016 0.19037 29 A13 -0.04357 -0.03070 -0.00003 0.30437 30 A14 -0.00004 -0.03953 0.00000 0.32140 31 A15 0.02082 0.01205 -0.00007 0.34328 32 A16 -0.10921 -0.11824 0.00003 0.34394 33 A17 0.00006 -0.02505 -0.00002 0.34520 34 A18 -0.04367 0.01439 0.00000 0.34732 35 A19 0.01378 0.02236 0.00001 0.34930 36 A20 0.04580 0.03935 0.00001 0.35113 37 A21 0.02075 0.00580 0.00000 0.35158 38 A22 0.00004 0.02663 0.00001 0.35270 39 A23 0.00637 -0.04053 0.00001 0.35350 40 A24 -0.00640 0.00373 0.00001 0.39115 41 A25 0.10923 0.10011 0.00002 0.40796 42 A26 -0.00002 0.05209 -0.00008 0.44544 43 A27 0.04362 -0.00947 0.000001000.00000 44 A28 -0.01375 -0.05086 0.000001000.00000 45 A29 -0.04592 -0.02438 0.000001000.00000 46 A30 -0.02078 0.00051 0.000001000.00000 47 D1 0.05420 0.07174 0.000001000.00000 48 D2 0.05292 0.07110 0.000001000.00000 49 D3 0.16447 0.06367 0.000001000.00000 50 D4 0.16318 0.06303 0.000001000.00000 51 D5 -0.00611 -0.02477 0.000001000.00000 52 D6 -0.00740 -0.02541 0.000001000.00000 53 D7 0.00004 -0.01334 0.000001000.00000 54 D8 -0.00199 0.00984 0.000001000.00000 55 D9 0.01458 -0.00206 0.000001000.00000 56 D10 -0.01458 0.01879 0.000001000.00000 57 D11 -0.01661 0.04197 0.000001000.00000 58 D12 -0.00004 0.03007 0.000001000.00000 59 D13 0.00202 0.00191 0.000001000.00000 60 D14 0.00000 0.02509 0.000001000.00000 61 D15 0.01657 0.01320 0.000001000.00000 62 D16 0.05421 0.02785 0.000001000.00000 63 D17 0.16447 0.12936 0.000001000.00000 64 D18 -0.00607 -0.06717 0.000001000.00000 65 D19 0.05292 0.02853 0.000001000.00000 66 D20 0.16318 0.13004 0.000001000.00000 67 D21 -0.00737 -0.06648 0.000001000.00000 68 D22 0.00002 0.00580 0.000001000.00000 69 D23 -0.00202 0.00422 0.000001000.00000 70 D24 0.01453 0.00582 0.000001000.00000 71 D25 -0.01457 -0.01961 0.000001000.00000 72 D26 -0.01662 -0.02119 0.000001000.00000 73 D27 -0.00006 -0.01960 0.000001000.00000 74 D28 0.00204 -0.02003 0.000001000.00000 75 D29 0.00000 -0.02161 0.000001000.00000 76 D30 0.01655 -0.02002 0.000001000.00000 77 D31 -0.05431 -0.05181 0.000001000.00000 78 D32 -0.05301 -0.02119 0.000001000.00000 79 D33 0.00611 0.04104 0.000001000.00000 80 D34 0.00741 0.07166 0.000001000.00000 81 D35 -0.16452 -0.09893 0.000001000.00000 82 D36 -0.16322 -0.06830 0.000001000.00000 83 D37 -0.05425 -0.05269 0.000001000.00000 84 D38 0.00612 0.05215 0.000001000.00000 85 D39 -0.16448 -0.10051 0.000001000.00000 86 D40 -0.05297 -0.09226 0.000001000.00000 87 D41 0.00740 0.01258 0.000001000.00000 88 D42 -0.16320 -0.14008 0.000001000.00000 RFO step: Lambda0=3.792202663D-12 Lambda=-8.13036777D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137502 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00004 0.00000 -0.00009 -0.00009 2.63289 R2 4.16688 0.00011 0.00000 0.00219 0.00219 4.16907 R3 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R4 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R5 2.63313 -0.00004 0.00000 -0.00019 -0.00019 2.63294 R6 2.06200 -0.00003 0.00000 -0.00003 -0.00003 2.06197 R7 4.16612 0.00008 0.00000 0.00145 0.00145 4.16757 R8 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R9 2.05390 0.00000 0.00000 -0.00003 -0.00003 2.05387 R10 2.63309 -0.00006 0.00000 -0.00008 -0.00008 2.63301 R11 2.05379 0.00000 0.00000 0.00001 0.00001 2.05380 R12 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R13 2.63282 -0.00002 0.00000 -0.00007 -0.00007 2.63275 R14 2.06199 -0.00004 0.00000 -0.00005 -0.00005 2.06194 R15 2.05381 0.00001 0.00000 0.00003 0.00003 2.05384 R16 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 A1 1.80703 -0.00001 0.00000 -0.00040 -0.00040 1.80663 A2 2.09007 -0.00003 0.00000 -0.00058 -0.00058 2.08949 A3 2.07531 0.00001 0.00000 0.00063 0.00063 2.07594 A4 1.77979 0.00002 0.00000 0.00030 0.00030 1.78009 A5 1.57957 0.00000 0.00000 -0.00040 -0.00040 1.57917 A6 1.99663 0.00001 0.00000 0.00026 0.00026 1.99689 A7 2.13302 0.00005 0.00000 0.00043 0.00043 2.13345 A8 2.04479 -0.00001 0.00000 -0.00014 -0.00014 2.04465 A9 2.04506 -0.00004 0.00000 -0.00020 -0.00020 2.04486 A10 1.80719 0.00000 0.00000 -0.00038 -0.00038 1.80682 A11 2.09017 -0.00003 0.00000 -0.00002 -0.00002 2.09015 A12 2.07480 0.00003 0.00000 0.00030 0.00030 2.07510 A13 1.77984 0.00000 0.00000 -0.00076 -0.00076 1.77908 A14 1.58017 0.00000 0.00000 0.00017 0.00017 1.58034 A15 1.99661 0.00001 0.00000 0.00025 0.00025 1.99686 A16 1.80635 0.00000 0.00000 0.00019 0.00019 1.80654 A17 1.58051 -0.00001 0.00000 -0.00062 -0.00062 1.57989 A18 1.77848 0.00006 0.00000 0.00101 0.00101 1.77949 A19 2.07657 -0.00004 0.00000 -0.00040 -0.00040 2.07617 A20 2.08898 0.00001 0.00000 0.00017 0.00017 2.08915 A21 1.99714 0.00000 0.00000 -0.00011 -0.00011 1.99703 A22 2.13343 0.00009 0.00000 0.00037 0.00037 2.13380 A23 2.04484 -0.00004 0.00000 0.00001 0.00001 2.04485 A24 2.04521 -0.00006 0.00000 -0.00044 -0.00044 2.04477 A25 1.80625 -0.00001 0.00000 -0.00009 -0.00009 1.80617 A26 1.58033 -0.00001 0.00000 -0.00039 -0.00039 1.57995 A27 1.77940 0.00002 0.00000 0.00003 0.00004 1.77943 A28 2.07579 0.00000 0.00000 0.00001 0.00001 2.07579 A29 2.08946 0.00000 0.00000 0.00014 0.00014 2.08960 A30 1.99707 0.00000 0.00000 0.00007 0.00007 1.99714 D1 1.11913 -0.00001 0.00000 -0.00048 -0.00048 1.11864 D2 -1.64571 0.00000 0.00000 -0.00071 -0.00071 -1.64642 D3 3.08340 -0.00001 0.00000 -0.00068 -0.00068 3.08272 D4 0.31856 0.00000 0.00000 -0.00091 -0.00091 0.31765 D5 -0.59539 -0.00001 0.00000 0.00002 0.00002 -0.59537 D6 2.92296 0.00000 0.00000 -0.00021 -0.00021 2.92275 D7 0.00053 -0.00002 0.00000 0.00198 0.00198 0.00251 D8 -2.09368 -0.00001 0.00000 0.00210 0.00210 -2.09158 D9 2.18010 -0.00001 0.00000 0.00212 0.00212 2.18221 D10 -2.18023 0.00001 0.00000 0.00267 0.00267 -2.17756 D11 2.00875 0.00002 0.00000 0.00279 0.00279 2.01153 D12 -0.00066 0.00002 0.00000 0.00280 0.00280 0.00214 D13 2.09414 0.00000 0.00000 0.00246 0.00246 2.09660 D14 -0.00007 0.00000 0.00000 0.00258 0.00258 0.00251 D15 -2.00948 0.00000 0.00000 0.00260 0.00260 -2.00688 D16 -1.11959 -0.00001 0.00000 -0.00165 -0.00165 -1.12124 D17 -3.08409 0.00001 0.00000 -0.00042 -0.00042 -3.08451 D18 0.59558 0.00000 0.00000 -0.00157 -0.00157 0.59401 D19 1.64519 -0.00001 0.00000 -0.00141 -0.00141 1.64378 D20 -0.31931 0.00001 0.00000 -0.00018 -0.00018 -0.31949 D21 -2.92282 -0.00001 0.00000 -0.00133 -0.00133 -2.92416 D22 0.00028 0.00004 0.00000 0.00235 0.00235 0.00263 D23 2.09537 0.00000 0.00000 0.00179 0.00179 2.09715 D24 -2.17840 0.00000 0.00000 0.00164 0.00164 -2.17676 D25 2.18124 0.00000 0.00000 0.00184 0.00184 2.18308 D26 -2.00686 -0.00004 0.00000 0.00127 0.00127 -2.00559 D27 0.00256 -0.00003 0.00000 0.00112 0.00112 0.00368 D28 -2.09300 0.00001 0.00000 0.00205 0.00205 -2.09095 D29 0.00209 -0.00003 0.00000 0.00149 0.00149 0.00357 D30 2.01151 -0.00002 0.00000 0.00134 0.00134 2.01285 D31 1.12048 -0.00006 0.00000 -0.00132 -0.00132 1.11916 D32 -1.64623 0.00000 0.00000 -0.00104 -0.00104 -1.64728 D33 -0.59516 -0.00003 0.00000 -0.00057 -0.00057 -0.59573 D34 2.92131 0.00002 0.00000 -0.00029 -0.00029 2.92102 D35 3.08209 0.00002 0.00000 0.00016 0.00016 3.08226 D36 0.31537 0.00007 0.00000 0.00044 0.00044 0.31582 D37 -1.12082 0.00004 0.00000 -0.00066 -0.00066 -1.12148 D38 0.59431 0.00002 0.00000 -0.00117 -0.00117 0.59314 D39 -3.08373 0.00002 0.00000 -0.00071 -0.00071 -3.08445 D40 1.64583 0.00000 0.00000 -0.00085 -0.00085 1.64498 D41 -2.92224 -0.00003 0.00000 -0.00136 -0.00136 -2.92360 D42 -0.31709 -0.00003 0.00000 -0.00090 -0.00090 -0.31799 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004160 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-4.066682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692417 2.740941 0.034531 2 6 0 1.436783 1.566780 -0.057381 3 6 0 0.903420 0.387026 -0.572127 4 6 0 -0.690844 -0.127129 0.862337 5 6 0 -0.630560 0.902793 1.798813 6 6 0 -0.905743 2.227389 1.466089 7 1 0 1.131764 3.622973 0.493382 8 1 0 2.307817 1.477193 0.593680 9 1 0 -0.030307 0.728327 2.693145 10 1 0 -1.661025 2.434220 0.712432 11 1 0 -0.794506 3.005872 2.216504 12 1 0 -0.049175 2.954807 -0.730671 13 1 0 1.503148 -0.519522 -0.576081 14 1 0 0.174794 0.447104 -1.376341 15 1 0 -1.433564 -0.075549 0.070567 16 1 0 -0.414259 -1.137080 1.153981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.439973 1.393291 0.000000 4 C 3.290061 2.870890 2.205384 0.000000 5 C 2.870845 2.856614 2.870621 1.393328 0.000000 6 C 2.206176 2.871375 3.288515 2.440175 1.393192 7 H 1.086992 2.150420 3.414499 4.185845 3.494184 8 H 2.125847 1.091150 2.126006 3.411450 3.227436 9 H 3.411917 3.228119 3.413258 2.126022 1.091133 10 H 2.468262 3.307791 3.523843 2.743033 2.141810 11 H 2.653702 3.495739 4.185423 3.414705 2.150415 12 H 1.086845 2.141964 2.743369 3.528136 3.308634 13 H 3.414784 2.150840 1.086977 2.652663 3.495113 14 H 2.742295 2.141482 1.086860 2.467944 3.307242 15 H 3.528981 3.309457 2.467493 1.086827 2.142149 16 H 4.185325 3.493511 2.653041 1.086994 2.150273 6 7 8 9 10 6 C 0.000000 7 H 2.654289 0.000000 8 H 3.413335 2.448986 0.000000 9 H 2.125851 3.816850 3.230383 0.000000 10 H 1.086844 3.043154 4.084325 3.080996 0.000000 11 H 1.086982 2.657157 3.820318 2.449163 1.827531 12 H 2.467509 1.827394 3.081017 4.084126 2.225223 13 H 4.185539 4.294409 2.450042 3.820530 4.516287 14 H 3.523689 3.807598 3.080885 4.084344 3.417870 15 H 2.744012 4.520923 4.084432 3.081113 2.600513 16 H 3.414472 5.048236 3.815502 2.448711 3.808356 11 12 13 14 15 11 H 0.000000 12 H 3.040389 0.000000 13 H 5.050361 3.808487 0.000000 14 H 4.516123 2.599159 1.827377 0.000000 15 H 3.809015 3.426598 3.039662 2.225651 0.000000 16 H 4.293901 4.519816 2.655361 3.042885 1.827461 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 -1.104918 1.218812 0.175803 2 6 0 -1.428455 -0.002294 -0.411909 3 6 0 -1.100772 -1.221156 0.178224 4 6 0 1.104609 -1.218910 0.175832 5 6 0 1.428155 0.002281 -0.411852 6 6 0 1.101254 1.221262 0.178239 7 1 0 -1.331211 2.144926 -0.346362 8 1 0 -1.614927 -0.003555 -1.487006 9 1 0 1.615448 0.003671 -1.486790 10 1 0 1.109915 1.299819 1.262205 11 1 0 1.325938 2.149113 -0.341511 12 1 0 -1.115306 1.300071 1.259556 13 1 0 -1.325154 -2.149474 -0.340811 14 1 0 -1.109893 -1.299082 1.262249 15 1 0 1.115756 -1.300686 1.259520 16 1 0 1.330196 -2.144782 -0.347070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426640 3.5685570 2.2810932 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1660327974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543092703 A.U. after 8 cycles Convg = 0.7382D-08 -V/T = 2.0102 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 0.000069925 0.000012222 -0.000059274 2 6 -0.000014564 0.000039251 0.000024908 3 6 -0.000026017 -0.000007465 -0.000042029 4 6 0.000097485 -0.000028229 0.000010243 5 6 -0.000140356 0.000025546 0.000015029 6 6 -0.000012992 -0.000043314 0.000093759 7 1 -0.000002651 -0.000004214 0.000011523 8 1 -0.000009853 -0.000005978 -0.000019545 9 1 0.000035565 0.000009150 -0.000041370 10 1 -0.000000003 0.000001778 0.000001132 11 1 0.000008059 0.000006397 -0.000006549 12 1 0.000007653 -0.000012411 -0.000005190 13 1 0.000029433 0.000017733 0.000026542 14 1 0.000001621 -0.000021765 -0.000009328 15 1 -0.000002713 0.000021753 -0.000000138 16 1 -0.000040591 -0.000010455 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140356 RMS 0.000036531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072664 RMS 0.000015540 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 30 31 32 33 34 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07515 0.00390 0.00725 0.01004 0.01461 Eigenvalues --- 0.02090 0.02373 0.02877 0.03542 0.03782 Eigenvalues --- 0.04113 0.04166 0.04775 0.04851 0.05174 Eigenvalues --- 0.05306 0.05543 0.06084 0.06236 0.06522 Eigenvalues --- 0.06860 0.07676 0.09337 0.09918 0.10177 Eigenvalues --- 0.13149 0.14518 0.18591 0.30434 0.32138 Eigenvalues --- 0.34247 0.34388 0.34516 0.34732 0.34928 Eigenvalues --- 0.35113 0.35158 0.35269 0.35349 0.39136 Eigenvalues --- 0.40804 0.444901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61692 -0.57227 -0.16045 -0.15275 0.13890 D42 R1 D20 D17 A16 1 -0.13798 0.13301 0.13278 0.13028 -0.11997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.13301 -0.00004 -0.07515 2 R2 -0.58408 -0.57227 0.00000 0.00390 3 R3 0.00410 -0.00270 0.00000 0.00725 4 R4 0.00301 -0.00275 0.00002 0.01004 5 R5 -0.05300 -0.15275 -0.00001 0.01461 6 R6 0.00000 -0.00429 0.00001 0.02090 7 R7 0.58398 0.61692 0.00002 0.02373 8 R8 -0.00410 -0.00017 0.00000 0.02877 9 R9 -0.00302 -0.00079 0.00001 0.03542 10 R10 -0.05302 -0.16045 0.00001 0.03782 11 R11 -0.00302 0.00199 -0.00001 0.04113 12 R12 -0.00410 -0.00008 0.00000 0.04166 13 R13 0.05299 0.13890 0.00000 0.04775 14 R14 0.00000 -0.00371 -0.00002 0.04851 15 R15 0.00301 0.00128 -0.00001 0.05174 16 R16 0.00410 -0.00337 -0.00002 0.05306 17 A1 0.10925 0.08431 0.00000 0.05543 18 A2 -0.04596 -0.04623 -0.00001 0.06084 19 A3 -0.01373 -0.00991 -0.00001 0.06236 20 A4 0.04361 -0.03647 -0.00001 0.06522 21 A5 -0.00005 0.04352 -0.00002 0.06860 22 A6 -0.02075 0.01039 -0.00003 0.07676 23 A7 -0.00016 0.01387 -0.00003 0.09337 24 A8 -0.00628 -0.00734 0.00007 0.09918 25 A9 0.00643 -0.00510 0.00001 0.10177 26 A10 -0.10921 -0.10728 -0.00003 0.13149 27 A11 0.04601 0.02957 0.00001 0.14518 28 A12 0.01373 0.04883 0.00007 0.18591 29 A13 -0.04360 -0.02647 0.00003 0.30434 30 A14 -0.00003 -0.03793 0.00000 0.32138 31 A15 0.02078 0.01206 -0.00003 0.34247 32 A16 -0.10918 -0.11997 0.00001 0.34388 33 A17 0.00000 -0.02091 0.00000 0.34516 34 A18 -0.04365 0.00395 0.00000 0.34732 35 A19 0.01379 0.02449 0.00001 0.34928 36 A20 0.04589 0.04180 0.00001 0.35113 37 A21 0.02076 0.00554 0.00000 0.35158 38 A22 0.00015 0.02574 0.00000 0.35269 39 A23 0.00629 -0.04207 -0.00001 0.35349 40 A24 -0.00645 0.00551 -0.00001 0.39136 41 A25 0.10928 0.09959 0.00000 0.40804 42 A26 -0.00009 0.05339 -0.00002 0.44490 43 A27 0.04364 -0.01124 0.000001000.00000 44 A28 -0.01367 -0.05031 0.000001000.00000 45 A29 -0.04596 -0.02364 0.000001000.00000 46 A30 -0.02075 -0.00020 0.000001000.00000 47 D1 0.05417 0.07506 0.000001000.00000 48 D2 0.05291 0.07210 0.000001000.00000 49 D3 0.16443 0.06686 0.000001000.00000 50 D4 0.16316 0.06390 0.000001000.00000 51 D5 -0.00616 -0.02344 0.000001000.00000 52 D6 -0.00743 -0.02640 0.000001000.00000 53 D7 0.00012 -0.02354 0.000001000.00000 54 D8 -0.00193 -0.00116 0.000001000.00000 55 D9 0.01465 -0.01244 0.000001000.00000 56 D10 -0.01456 0.00805 0.000001000.00000 57 D11 -0.01661 0.03043 0.000001000.00000 58 D12 -0.00003 0.01915 0.000001000.00000 59 D13 0.00204 -0.00905 0.000001000.00000 60 D14 0.00000 0.01333 0.000001000.00000 61 D15 0.01658 0.00205 0.000001000.00000 62 D16 0.05425 0.03471 0.000001000.00000 63 D17 0.16453 0.13028 0.000001000.00000 64 D18 -0.00606 -0.05812 0.000001000.00000 65 D19 0.05294 0.03721 0.000001000.00000 66 D20 0.16322 0.13278 0.000001000.00000 67 D21 -0.00737 -0.05561 0.000001000.00000 68 D22 -0.00010 -0.00580 0.000001000.00000 69 D23 -0.00207 -0.00416 0.000001000.00000 70 D24 0.01450 -0.00301 0.000001000.00000 71 D25 -0.01461 -0.03023 0.000001000.00000 72 D26 -0.01657 -0.02859 0.000001000.00000 73 D27 0.00000 -0.02745 0.000001000.00000 74 D28 0.00197 -0.02976 0.000001000.00000 75 D29 0.00001 -0.02812 0.000001000.00000 76 D30 0.01658 -0.02698 0.000001000.00000 77 D31 -0.05434 -0.04375 0.000001000.00000 78 D32 -0.05300 -0.01156 0.000001000.00000 79 D33 0.00605 0.04444 0.000001000.00000 80 D34 0.00739 0.07662 0.000001000.00000 81 D35 -0.16455 -0.10404 0.000001000.00000 82 D36 -0.16321 -0.07186 0.000001000.00000 83 D37 -0.05413 -0.05059 0.000001000.00000 84 D38 0.00620 0.05567 0.000001000.00000 85 D39 -0.16441 -0.09618 0.000001000.00000 86 D40 -0.05289 -0.09238 0.000001000.00000 87 D41 0.00744 0.01387 0.000001000.00000 88 D42 -0.16317 -0.13798 0.000001000.00000 RFO step: Lambda0=2.476110510D-08 Lambda=-2.17051683D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031552 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00003 0.00000 -0.00004 -0.00004 2.63284 R2 4.16907 0.00007 0.00000 0.00049 0.00049 4.16956 R3 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63294 0.00001 0.00000 -0.00002 -0.00002 2.63292 R6 2.06197 -0.00002 0.00000 -0.00004 -0.00004 2.06194 R7 4.16757 0.00002 0.00000 0.00105 0.00105 4.16862 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R10 2.63301 0.00001 0.00000 -0.00001 -0.00001 2.63300 R11 2.05380 0.00000 0.00000 0.00001 0.00001 2.05382 R12 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R13 2.63275 -0.00004 0.00000 -0.00003 -0.00003 2.63272 R14 2.06194 -0.00002 0.00000 0.00000 0.00000 2.06195 R15 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05383 R16 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 A1 1.80663 -0.00001 0.00000 -0.00014 -0.00014 1.80649 A2 2.08949 0.00000 0.00000 0.00011 0.00011 2.08959 A3 2.07594 0.00000 0.00000 -0.00003 -0.00003 2.07591 A4 1.78009 0.00000 0.00000 -0.00032 -0.00032 1.77977 A5 1.57917 0.00001 0.00000 0.00030 0.00030 1.57947 A6 1.99689 0.00001 0.00000 0.00001 0.00001 1.99691 A7 2.13345 0.00003 0.00000 0.00025 0.00025 2.13370 A8 2.04465 0.00000 0.00000 -0.00002 -0.00002 2.04463 A9 2.04486 -0.00002 0.00000 -0.00023 -0.00023 2.04463 A10 1.80682 -0.00001 0.00000 -0.00026 -0.00026 1.80656 A11 2.09015 -0.00002 0.00000 -0.00027 -0.00027 2.08988 A12 2.07510 0.00002 0.00000 0.00031 0.00031 2.07541 A13 1.77908 0.00001 0.00000 0.00019 0.00019 1.77927 A14 1.58034 0.00000 0.00000 -0.00022 -0.00022 1.58013 A15 1.99686 0.00001 0.00000 0.00013 0.00013 1.99700 A16 1.80654 0.00000 0.00000 -0.00002 -0.00002 1.80652 A17 1.57989 0.00000 0.00000 -0.00032 -0.00032 1.57957 A18 1.77949 0.00002 0.00000 0.00021 0.00021 1.77970 A19 2.07617 -0.00001 0.00000 -0.00007 -0.00007 2.07609 A20 2.08915 0.00000 0.00000 0.00009 0.00009 2.08924 A21 1.99703 0.00000 0.00000 0.00003 0.00003 1.99707 A22 2.13380 0.00004 0.00000 0.00007 0.00007 2.13386 A23 2.04485 -0.00003 0.00000 -0.00016 -0.00016 2.04469 A24 2.04477 -0.00002 0.00000 0.00011 0.00011 2.04488 A25 1.80617 -0.00001 0.00000 0.00009 0.00009 1.80626 A26 1.57995 0.00000 0.00000 -0.00012 -0.00012 1.57983 A27 1.77943 0.00000 0.00000 -0.00016 -0.00016 1.77927 A28 2.07579 0.00000 0.00000 -0.00004 -0.00004 2.07575 A29 2.08960 0.00001 0.00000 0.00015 0.00015 2.08974 A30 1.99714 0.00000 0.00000 -0.00002 -0.00002 1.99712 D1 1.11864 0.00000 0.00000 0.00040 0.00040 1.11904 D2 -1.64642 0.00000 0.00000 0.00045 0.00045 -1.64597 D3 3.08272 -0.00001 0.00000 -0.00005 -0.00005 3.08266 D4 0.31765 -0.00001 0.00000 0.00000 0.00000 0.31765 D5 -0.59537 0.00000 0.00000 0.00014 0.00014 -0.59524 D6 2.92275 0.00000 0.00000 0.00019 0.00019 2.92294 D7 0.00251 -0.00001 0.00000 -0.00028 -0.00028 0.00223 D8 -2.09158 0.00000 0.00000 -0.00021 -0.00021 -2.09180 D9 2.18221 0.00000 0.00000 -0.00015 -0.00015 2.18206 D10 -2.17756 0.00000 0.00000 -0.00019 -0.00019 -2.17775 D11 2.01153 0.00000 0.00000 -0.00013 -0.00013 2.01141 D12 0.00214 0.00000 0.00000 -0.00006 -0.00006 0.00208 D13 2.09660 -0.00001 0.00000 -0.00024 -0.00024 2.09636 D14 0.00251 -0.00001 0.00000 -0.00018 -0.00018 0.00233 D15 -2.00688 0.00000 0.00000 -0.00011 -0.00011 -2.00699 D16 -1.12124 0.00000 0.00000 -0.00005 -0.00005 -1.12129 D17 -3.08451 0.00000 0.00000 0.00003 0.00003 -3.08448 D18 0.59401 0.00000 0.00000 -0.00037 -0.00037 0.59364 D19 1.64378 0.00000 0.00000 -0.00006 -0.00006 1.64372 D20 -0.31949 0.00000 0.00000 0.00002 0.00002 -0.31947 D21 -2.92416 0.00000 0.00000 -0.00038 -0.00038 -2.92453 D22 0.00263 0.00001 0.00000 -0.00031 -0.00031 0.00233 D23 2.09715 0.00000 0.00000 -0.00048 -0.00048 2.09668 D24 -2.17676 0.00000 0.00000 -0.00049 -0.00049 -2.17725 D25 2.18308 -0.00001 0.00000 -0.00063 -0.00063 2.18244 D26 -2.00559 -0.00002 0.00000 -0.00080 -0.00080 -2.00639 D27 0.00368 -0.00002 0.00000 -0.00082 -0.00082 0.00286 D28 -2.09095 -0.00001 0.00000 -0.00053 -0.00053 -2.09148 D29 0.00357 -0.00001 0.00000 -0.00070 -0.00070 0.00288 D30 2.01285 -0.00001 0.00000 -0.00072 -0.00072 2.01213 D31 1.11916 -0.00002 0.00000 0.00006 0.00006 1.11923 D32 -1.64728 0.00001 0.00000 -0.00001 -0.00001 -1.64729 D33 -0.59573 -0.00001 0.00000 0.00048 0.00048 -0.59525 D34 2.92102 0.00002 0.00000 0.00041 0.00041 2.92142 D35 3.08226 0.00001 0.00000 0.00036 0.00036 3.08261 D36 0.31582 0.00004 0.00000 0.00028 0.00028 0.31610 D37 -1.12148 0.00002 0.00000 0.00017 0.00017 -1.12131 D38 0.59314 0.00002 0.00000 0.00007 0.00007 0.59320 D39 -3.08445 0.00002 0.00000 0.00024 0.00024 -3.08421 D40 1.64498 -0.00001 0.00000 0.00019 0.00019 1.64516 D41 -2.92360 -0.00002 0.00000 0.00008 0.00008 -2.92351 D42 -0.31799 -0.00001 0.00000 0.00025 0.00025 -0.31774 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-9.614443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 3.362 1.5481 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2054 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5123 61.0379 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7188 121.8701 112.9112 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9425 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9915 98.0317 111.4155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4798 111.956 112.9151 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4136 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2378 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1496 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1617 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.523 100.0 61.0379 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7569 112.9112 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8944 113.0432 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9337 111.4155 98.0317 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.547 112.9151 111.956 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4119 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5068 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5213 112.9151 111.956 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9575 111.4155 98.0317 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9556 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6995 112.9112 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4214 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2575 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1614 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1568 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4857 61.0379 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5243 111.956 112.9151 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 98.0317 111.4155 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9341 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.725 121.8701 112.9112 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4278 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.0936 98.5416 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3328 -80.6381 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6266 179.564 -122.9796 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2003 0.3843 57.8168 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.1123 -0.714 -1.7805 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4614 -179.8938 179.016 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.1437 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.8388 -115.0587 -120.4014 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 125.0315 122.0966 119.5895 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.765 -122.0966 -119.5895 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2524 122.8446 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.1227 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1264 115.0587 120.4014 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.1438 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -114.9858 -122.8446 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2421 -118.5281 -98.5416 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.7292 122.9796 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0343 1.7805 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.1817 60.6754 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.3054 -57.8168 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5418 -179.016 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.1508 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1581 120.4014 115.0587 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.7191 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 125.0811 119.5895 122.0966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -114.9117 -120.009 -122.8446 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.2111 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.8024 -120.4014 -115.0587 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.2048 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3276 120.009 122.8446 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1233 118.5281 98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.382 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.1328 -1.7805 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.3619 179.016 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6002 -122.9796 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.095 57.8168 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.256 -98.5416 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 33.9841 0.714 1.7805 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.7258 -179.564 122.9796 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2502 80.6381 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5097 179.8938 -179.016 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2196 -0.3843 -57.8168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692417 2.740941 0.034531 2 6 0 1.436783 1.566780 -0.057381 3 6 0 0.903420 0.387026 -0.572127 4 6 0 -0.690844 -0.127129 0.862337 5 6 0 -0.630560 0.902793 1.798813 6 6 0 -0.905743 2.227389 1.466089 7 1 0 1.131764 3.622973 0.493382 8 1 0 2.307817 1.477193 0.593680 9 1 0 -0.030307 0.728327 2.693145 10 1 0 -1.661025 2.434220 0.712432 11 1 0 -0.794506 3.005872 2.216504 12 1 0 -0.049175 2.954807 -0.730671 13 1 0 1.503148 -0.519522 -0.576081 14 1 0 0.174794 0.447104 -1.376341 15 1 0 -1.433564 -0.075549 0.070567 16 1 0 -0.414259 -1.137080 1.153981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.439973 1.393291 0.000000 4 C 3.290061 2.870890 2.205384 0.000000 5 C 2.870845 2.856614 2.870621 1.393328 0.000000 6 C 2.206176 2.871375 3.288515 2.440175 1.393192 7 H 1.086992 2.150420 3.414499 4.185845 3.494184 8 H 2.125847 1.091150 2.126006 3.411450 3.227436 9 H 3.411917 3.228119 3.413258 2.126022 1.091133 10 H 2.468262 3.307791 3.523843 2.743033 2.141810 11 H 2.653702 3.495739 4.185423 3.414705 2.150415 12 H 1.086845 2.141964 2.743369 3.528136 3.308634 13 H 3.414784 2.150840 1.086977 2.652663 3.495113 14 H 2.742295 2.141482 1.086860 2.467944 3.307242 15 H 3.528981 3.309457 2.467493 1.086827 2.142149 16 H 4.185325 3.493511 2.653041 1.086994 2.150273 6 7 8 9 10 6 C 0.000000 7 H 2.654289 0.000000 8 H 3.413335 2.448986 0.000000 9 H 2.125851 3.816850 3.230383 0.000000 10 H 1.086844 3.043154 4.084325 3.080996 0.000000 11 H 1.086982 2.657157 3.820318 2.449163 1.827531 12 H 2.467509 1.827394 3.081017 4.084126 2.225223 13 H 4.185539 4.294409 2.450042 3.820530 4.516287 14 H 3.523689 3.807598 3.080885 4.084344 3.417870 15 H 2.744012 4.520923 4.084432 3.081113 2.600513 16 H 3.414472 5.048236 3.815502 2.448711 3.808356 11 12 13 14 15 11 H 0.000000 12 H 3.040389 0.000000 13 H 5.050361 3.808487 0.000000 14 H 4.516123 2.599159 1.827377 0.000000 15 H 3.809015 3.426598 3.039662 2.225651 0.000000 16 H 4.293901 4.519816 2.655361 3.042885 1.827461 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 -1.104918 1.218812 0.175803 2 6 0 -1.428455 -0.002294 -0.411909 3 6 0 -1.100772 -1.221156 0.178224 4 6 0 1.104609 -1.218910 0.175832 5 6 0 1.428155 0.002281 -0.411852 6 6 0 1.101254 1.221262 0.178239 7 1 0 -1.331211 2.144926 -0.346362 8 1 0 -1.614927 -0.003555 -1.487006 9 1 0 1.615448 0.003671 -1.486790 10 1 0 1.109915 1.299819 1.262205 11 1 0 1.325938 2.149113 -0.341511 12 1 0 -1.115306 1.300071 1.259556 13 1 0 -1.325154 -2.149474 -0.340811 14 1 0 -1.109893 -1.299082 1.262249 15 1 0 1.115756 -1.300686 1.259520 16 1 0 1.330196 -2.144782 -0.347070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426640 3.5685570 2.2810932 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18444 -10.18443 -10.18441 -10.18440 -10.17264 Alpha occ. eigenvalues -- -10.17261 -0.79552 -0.75755 -0.68441 -0.63884 Alpha occ. eigenvalues -- -0.56263 -0.52544 -0.47616 -0.44911 -0.43519 Alpha occ. eigenvalues -- -0.39880 -0.37906 -0.36763 -0.35429 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22875 -0.21267 Alpha virt. eigenvalues -- 0.00169 0.00857 0.09662 0.11579 0.12929 Alpha virt. eigenvalues -- 0.13501 0.14033 0.17728 0.18740 0.19109 Alpha virt. eigenvalues -- 0.19582 0.23225 0.23472 0.26874 0.32838 Alpha virt. eigenvalues -- 0.36272 0.40849 0.48512 0.49963 0.54638 Alpha virt. eigenvalues -- 0.55115 0.55852 0.58263 0.60948 0.62013 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67160 0.70492 0.72826 Alpha virt. eigenvalues -- 0.78199 0.79557 0.83968 0.85403 0.87103 Alpha virt. eigenvalues -- 0.87698 0.88166 0.89966 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94172 0.95476 0.98043 1.01374 1.09343 Alpha virt. eigenvalues -- 1.13666 1.21504 1.21875 1.27796 1.42534 Alpha virt. eigenvalues -- 1.52972 1.53134 1.53256 1.60729 1.64502 Alpha virt. eigenvalues -- 1.73588 1.78172 1.81274 1.86667 1.89423 Alpha virt. eigenvalues -- 1.96343 2.01954 2.05467 2.05778 2.06460 Alpha virt. eigenvalues -- 2.07124 2.13732 2.17963 2.25900 2.25965 Alpha virt. eigenvalues -- 2.30136 2.31334 2.35462 2.50897 2.51907 Alpha virt. eigenvalues -- 2.56686 2.58144 2.76025 2.81151 2.85073 Alpha virt. eigenvalues -- 2.89321 4.11767 4.27097 4.29075 4.38727 Alpha virt. eigenvalues -- 4.42737 4.53549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092765 0.566578 -0.042800 -0.021233 -0.023310 0.107629 2 C 0.566578 4.724052 0.566447 -0.023346 -0.041634 -0.023376 3 C -0.042800 0.566447 5.092655 0.107899 -0.023423 -0.021212 4 C -0.021233 -0.023346 0.107899 5.092835 0.566352 -0.042817 5 C -0.023310 -0.041634 -0.023423 0.566352 4.723975 0.566707 6 C 0.107629 -0.023376 -0.021212 -0.042817 0.566707 5.092544 7 H 0.364829 -0.025876 0.005212 0.000207 0.000373 -0.007171 8 H -0.054225 0.377122 -0.054246 0.000338 -0.001134 0.000341 9 H 0.000334 -0.001129 0.000344 -0.054218 0.377113 -0.054224 10 H -0.013140 -0.001348 0.001189 -0.008929 -0.035431 0.370492 11 H -0.007194 0.000377 0.000207 0.005214 -0.025868 0.364830 12 H 0.370471 -0.035383 -0.008945 0.001182 -0.001343 -0.013137 13 H 0.005211 -0.025862 0.364839 -0.007237 0.000378 0.000208 14 H -0.008945 -0.035435 0.370464 -0.013146 -0.001350 0.001191 15 H 0.001177 -0.001335 -0.013149 0.370491 -0.035358 -0.008932 16 H 0.000207 0.000374 -0.007198 0.364825 -0.025882 0.005213 7 8 9 10 11 12 1 C 0.364829 -0.054225 0.000334 -0.013140 -0.007194 0.370471 2 C -0.025876 0.377122 -0.001129 -0.001348 0.000377 -0.035383 3 C 0.005212 -0.054246 0.000344 0.001189 0.000207 -0.008945 4 C 0.000207 0.000338 -0.054218 -0.008929 0.005214 0.001182 5 C 0.000373 -0.001134 0.377113 -0.035431 -0.025868 -0.001343 6 C -0.007171 0.000341 -0.054224 0.370492 0.364830 -0.013137 7 H 0.567569 -0.007039 0.000055 0.000865 -0.001474 -0.041546 8 H -0.007039 0.617625 -0.000316 -0.000052 0.000053 0.005749 9 H 0.000055 -0.000316 0.617584 0.005751 -0.007033 -0.000052 10 H 0.000865 -0.000052 0.005751 0.575683 -0.041533 -0.003873 11 H -0.001474 0.000053 -0.007033 -0.041533 0.567530 0.000861 12 H -0.041546 0.005749 -0.000052 -0.003873 0.000861 0.575628 13 H -0.000208 -0.007021 0.000053 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005753 -0.000052 -0.000175 -0.000008 0.005009 15 H -0.000008 -0.000052 0.005745 0.004994 -0.000054 -0.000174 16 H -0.000001 0.000055 -0.007042 -0.000053 -0.000209 -0.000008 13 14 15 16 1 C 0.005211 -0.008945 0.001177 0.000207 2 C -0.025862 -0.035435 -0.001335 0.000374 3 C 0.364839 0.370464 -0.013149 -0.007198 4 C -0.007237 -0.013146 0.370491 0.364825 5 C 0.000378 -0.001350 -0.035358 -0.025882 6 C 0.000208 0.001191 -0.008932 0.005213 7 H -0.000208 -0.000054 -0.000008 -0.000001 8 H -0.007021 0.005753 -0.000052 0.000055 9 H 0.000053 -0.000052 0.005745 -0.007042 10 H -0.000008 -0.000175 0.004994 -0.000053 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005009 -0.000174 -0.000008 13 H 0.567517 -0.041535 0.000863 -0.001480 14 H -0.041535 0.575737 -0.003879 0.000868 15 H 0.000863 -0.003879 0.575523 -0.041530 16 H -0.001480 0.000868 -0.041530 0.567582 Mulliken atomic charges: 1 1 C -0.338354 2 C -0.020228 3 C -0.338284 4 C -0.338415 5 C -0.020166 6 C -0.338285 7 H 0.144267 8 H 0.117047 9 H 0.117085 10 H 0.145566 11 H 0.144301 12 H 0.145614 13 H 0.144337 14 H 0.145557 15 H 0.145679 16 H 0.144279 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048473 2 C 0.096819 3 C -0.048390 4 C -0.048457 5 C 0.096919 6 C -0.048418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.3984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0006 Z= 0.0616 Tot= 0.0616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4850 YY= -35.5694 ZZ= -35.6118 XY= -0.0074 XZ= -0.0009 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3193 ZZ= 2.2770 XY= -0.0074 XZ= -0.0009 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= -0.0022 ZZZ= 1.2143 XYY= -0.0020 XXY= 0.0024 XXZ= -2.5304 XZZ= 0.0046 YZZ= 0.0001 YYZ= -1.5438 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.9562 YYYY= -319.0805 ZZZZ= -94.8342 XXXY= -0.0508 XXXZ= -0.0075 YYYX= 0.0133 YYYZ= 0.0026 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4485 XXZZ= -78.9866 YYZZ= -70.2649 XXYZ= -0.0054 YYXZ= 0.0005 ZZXY= -0.0199 N-N= 2.251660327974D+02 E-N=-9.924798666135D+02 KE= 2.321697135562D+02 1|1|UNPC-CHWS-LAP68|FTS|RB3LYP|6-31G(d)|C6H10|WX610|29-Oct-2012|0||# o pt=(calcfc,qst2,noeigen) b3lyp/6-31g(d) geom=connectivity||Boat Reacta nt TS 6-31G g||0,1|C,0.6924172593,2.7409410414,0.0345305022|C,1.436783 2249,1.5667804298,-0.0573812718|C,0.903419506,0.3870261166,-0.57212660 81|C,-0.6908438825,-0.1271290246,0.8623368898|C,-0.6305602322,0.902793 385,1.7988130692|C,-0.9057425124,2.2273894325,1.4660892486|H,1.1317644 209,3.622973342,0.4933816582|H,2.3078172456,1.4771928358,0.5936802644| H,-0.0303068697,0.7283266651,2.6931448221|H,-1.6610248658,2.4342202359 ,0.7124323332|H,-0.7945060575,3.0058721243,2.2165036701|H,-0.049175450 2,2.9548073557,-0.7306707537|H,1.503148315,-0.5195220926,-0.5760808853 |H,0.1747938841,0.4471039979,-1.3763406306|H,-1.4335636395,-0.07554888 77,0.0705674633|H,-0.4142592738,-1.1370795141,1.1539813199||Version=EM 64W-G09RevC.01|State=1-A|HF=-234.5430927|RMSD=7.382e-009|RMSF=3.653e-0 05|Dipole=-0.0168808,0.0026533,-0.0171935|Quadrupole=-0.9834602,1.4449 946,-0.4615343,-0.8643829,2.4016433,0.7805633|PG=C01 [X(C6H10)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 42 minutes 38.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 00:52:33 2012.