Entering Link 1 = C:\G09W\l1.exe PID= 3936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\{chair_reac_TS_e}.chk ----------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Chair Reactant TS e ------------------- 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-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763100 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: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5409719131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.411765577 A.U. after 13 cycles Convg = 0.5696D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 4.34D-11 3.70D-07 XBig12= 8.65D-02 1.51D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-11 3.70D-07 XBig12= 4.85D-03 3.10D-02. 24 vectors produced by pass 2 Test12= 4.34D-11 3.70D-07 XBig12= 5.18D-05 2.48D-03. 24 vectors produced by pass 3 Test12= 4.34D-11 3.70D-07 XBig12= 7.84D-07 1.79D-04. 24 vectors produced by pass 4 Test12= 4.34D-11 3.70D-07 XBig12= 8.46D-09 1.69D-05. 10 vectors produced by pass 5 Test12= 4.34D-11 3.70D-07 XBig12= 6.47D-11 1.19D-06. Inverted reduced A of dimension 130 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17938 -11.17857 -11.17842 -11.17775 -11.17577 Alpha occ. eigenvalues -- -11.17490 -1.10923 -1.01573 -0.92390 -0.87922 Alpha occ. eigenvalues -- -0.82550 -0.71034 -0.66471 -0.60734 -0.60326 Alpha occ. eigenvalues -- -0.56700 -0.54271 -0.53079 -0.51101 -0.48725 Alpha occ. eigenvalues -- -0.44017 -0.26591 -0.25398 Alpha virt. eigenvalues -- 0.09332 0.11017 0.23612 0.29121 0.30401 Alpha virt. eigenvalues -- 0.31684 0.34754 0.34787 0.35538 0.35719 Alpha virt. eigenvalues -- 0.36969 0.39229 0.48975 0.50355 0.54014 Alpha virt. eigenvalues -- 0.58121 0.62256 0.83010 0.86549 0.94710 Alpha virt. eigenvalues -- 0.97208 0.97870 1.02547 1.02885 1.03970 Alpha virt. eigenvalues -- 1.05854 1.05911 1.10877 1.15492 1.21397 Alpha virt. eigenvalues -- 1.21444 1.25352 1.27527 1.30771 1.30994 Alpha virt. eigenvalues -- 1.34694 1.34785 1.35612 1.35997 1.37083 Alpha virt. eigenvalues -- 1.43277 1.45590 1.59834 1.62249 1.67314 Alpha virt. eigenvalues -- 1.77107 1.82401 2.06222 2.11049 2.31850 Alpha virt. eigenvalues -- 2.95174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271668 0.495602 -0.070704 -0.003630 -0.056408 -0.005940 2 C 0.495602 5.861286 0.432481 -0.054523 -0.506437 -0.056408 3 C -0.070704 0.432481 5.249285 0.074960 -0.054523 -0.003630 4 C -0.003630 -0.054523 0.074960 5.249285 0.432481 -0.070704 5 C -0.056408 -0.506437 -0.054523 0.432481 5.861286 0.495602 6 C -0.005940 -0.056408 -0.003630 -0.070704 0.495602 5.271668 7 H 0.389426 -0.047066 0.001757 -0.000027 0.000842 -0.000673 8 H -0.045434 0.423626 -0.045089 0.002989 -0.054097 0.001720 9 H 0.001720 -0.054097 0.002989 -0.045089 0.423626 -0.045434 10 H -0.000921 0.000989 0.000134 0.000593 -0.051635 0.393145 11 H -0.000673 0.000842 -0.000027 0.001757 -0.047066 0.389426 12 H 0.393145 -0.051635 0.000593 0.000134 0.000989 -0.000921 13 H 0.002011 -0.047776 0.387880 -0.001755 0.000580 -0.000011 14 H -0.000226 -0.052831 0.391258 -0.000165 0.001135 0.000104 15 H 0.000104 0.001135 -0.000165 0.391258 -0.052831 -0.000226 16 H -0.000011 0.000580 -0.001755 0.387880 -0.047776 0.002011 7 8 9 10 11 12 1 C 0.389426 -0.045434 0.001720 -0.000921 -0.000673 0.393145 2 C -0.047066 0.423626 -0.054097 0.000989 0.000842 -0.051635 3 C 0.001757 -0.045089 0.002989 0.000134 -0.000027 0.000593 4 C -0.000027 0.002989 -0.045089 0.000593 0.001757 0.000134 5 C 0.000842 -0.054097 0.423626 -0.051635 -0.047066 0.000989 6 C -0.000673 0.001720 -0.045434 0.393145 0.389426 -0.000921 7 H 0.463173 -0.000758 0.000117 0.000005 -0.000070 -0.022377 8 H -0.000758 0.505001 -0.030385 -0.000097 0.000117 0.001978 9 H 0.000117 -0.030385 0.505001 0.001978 -0.000758 -0.000097 10 H 0.000005 -0.000097 0.001978 0.466319 -0.022377 -0.000165 11 H -0.000070 0.000117 -0.000758 -0.022377 0.463173 0.000005 12 H -0.022377 0.001978 -0.000097 -0.000165 0.000005 0.466319 13 H -0.000049 -0.002140 0.000155 0.000001 0.000000 -0.000010 14 H 0.000027 0.002254 -0.000116 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000116 0.002254 0.001587 0.000027 -0.000015 16 H 0.000000 0.000155 -0.002140 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002011 -0.000226 0.000104 -0.000011 2 C -0.047776 -0.052831 0.001135 0.000580 3 C 0.387880 0.391258 -0.000165 -0.001755 4 C -0.001755 -0.000165 0.391258 0.387880 5 C 0.000580 0.001135 -0.052831 -0.047776 6 C -0.000011 0.000104 -0.000226 0.002011 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002140 0.002254 -0.000116 0.000155 9 H 0.000155 -0.000116 0.002254 -0.002140 10 H 0.000001 -0.000015 0.001587 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001587 -0.000015 0.000001 13 H 0.482607 -0.032459 0.000011 -0.000109 14 H -0.032459 0.486110 -0.000138 0.000011 15 H 0.000011 -0.000138 0.486110 -0.032459 16 H -0.000109 0.000011 -0.032459 0.482607 Mulliken atomic charges: 1 1 C -0.369726 2 C -0.345767 3 C -0.365444 4 C -0.365444 5 C -0.345767 6 C -0.369726 7 H 0.215670 8 H 0.240275 9 H 0.240275 10 H 0.210467 11 H 0.215670 12 H 0.210467 13 H 0.211064 14 H 0.203461 15 H 0.203461 16 H 0.211064 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056411 2 C -0.105492 3 C 0.049081 4 C 0.049081 5 C -0.105492 6 C 0.056411 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.977883 2 C -0.361052 3 C -1.105545 4 C -1.105545 5 C -0.361052 6 C -0.977883 7 H 0.565286 8 H 0.346896 9 H 0.346896 10 H 0.451380 11 H 0.565286 12 H 0.451380 13 H 0.584960 14 H 0.495958 15 H 0.495958 16 H 0.584960 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038784 2 C -0.014157 3 C -0.024627 4 C -0.024627 5 C -0.014157 6 C 0.038784 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): = 604.9634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1810 Y= 0.4961 Z= 0.0000 Tot= 0.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7738 YY= -37.4025 ZZ= -42.7725 XY= 0.2090 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2091 YY= 1.5805 ZZ= -3.7896 XY= 0.2090 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2779 YYY= 6.5957 ZZZ= 0.0000 XYY= -0.6035 XXY= -1.1424 XXZ= 0.0000 XZZ= 4.6256 YZZ= -5.6238 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.3365 YYYY= -291.6172 ZZZZ= -426.8088 XXXY= -48.7207 XXXZ= 0.0000 YYYX= -46.4753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1291 XXZZ= -82.8026 YYZZ= -100.7124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3600 N-N= 2.265409719131D+02 E-N=-9.907280239153D+02 KE= 2.308282812071D+02 Symmetry A' KE= 1.149075515298D+02 Symmetry A" KE= 1.159207296773D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.794 25.283 96.440 0.000 0.000 74.948 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 0.025496683 -0.048010369 -0.008254349 2 6 0.103037237 0.065624094 -0.114111948 3 6 0.008155748 0.025743295 0.004986565 4 6 -0.004250952 0.021782655 0.016172341 5 6 -0.133929223 -0.010023644 0.099535020 6 6 0.007100610 -0.053883020 0.008331395 7 1 -0.013946817 -0.014281369 0.002644260 8 1 0.043520219 0.019725853 -0.061386642 9 1 -0.066323405 -0.015339960 0.037647446 10 1 0.013402291 -0.002897292 0.004914827 11 1 0.007872904 -0.007315773 -0.017028217 12 1 0.004997962 -0.005580239 0.012492098 13 1 -0.016567039 0.002013408 0.017624399 14 1 -0.009693983 0.001054252 0.015274827 15 1 0.014464524 0.008766467 -0.006506280 16 1 0.016663242 0.012621642 -0.012335743 ------------------------------------------------------------------- Cartesian Forces: Max 0.133929223 RMS 0.040470493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112723389 RMS 0.036670633 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 --- -0.12315 -0.08984 -0.05862 -0.04451 0.01103 Eigenvalues --- 0.01159 0.01247 0.02227 0.02348 0.02399 Eigenvalues --- 0.02593 0.02646 0.02937 0.02997 0.03239 Eigenvalues --- 0.05440 0.05885 0.05901 0.06114 0.06195 Eigenvalues --- 0.07025 0.07544 0.07548 0.12147 0.12590 Eigenvalues --- 0.12723 0.14106 0.24714 0.31851 0.33110 Eigenvalues --- 0.34893 0.35050 0.35237 0.35463 0.35611 Eigenvalues --- 0.35854 0.35858 0.35980 0.36788 0.40089 Eigenvalues --- 0.43564 0.797061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D4 1 -0.58247 0.58247 0.16696 -0.16696 -0.16665 D42 D36 D20 D17 D35 1 0.16665 0.16277 -0.16277 -0.16250 0.16250 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05482 -0.05482 0.01910 -0.12315 2 R2 -0.58247 0.58247 0.00000 -0.08984 3 R3 0.00413 -0.00413 0.00000 -0.05862 4 R4 0.00304 -0.00304 -0.01801 -0.04451 5 R5 -0.05482 0.05482 0.00000 0.01103 6 R6 0.00000 0.00000 -0.00078 0.01159 7 R7 0.58247 -0.58247 0.00000 0.01247 8 R8 -0.00413 0.00413 0.00000 0.02227 9 R9 -0.00304 0.00304 -0.00729 0.02348 10 R10 -0.05482 0.05482 0.00000 0.02399 11 R11 -0.00304 0.00304 0.00000 0.02593 12 R12 -0.00413 0.00413 -0.00226 0.02646 13 R13 0.05482 -0.05482 0.01730 0.02937 14 R14 0.00000 0.00000 0.00000 0.02997 15 R15 0.00304 -0.00304 0.00000 0.03239 16 R16 0.00413 -0.00413 -0.00168 0.05440 17 A1 0.11363 -0.11363 0.00000 0.05885 18 A2 -0.01403 0.01403 0.00687 0.05901 19 A3 -0.01328 0.01328 0.00801 0.06114 20 A4 0.03512 -0.03512 0.00000 0.06195 21 A5 -0.00558 0.00558 -0.00256 0.07025 22 A6 -0.01876 0.01876 0.00000 0.07544 23 A7 0.00037 -0.00037 -0.00511 0.07548 24 A8 -0.00979 0.00979 -0.00080 0.12147 25 A9 0.00942 -0.00942 0.00000 0.12590 26 A10 -0.11333 0.11333 -0.01465 0.12723 27 A11 0.03654 -0.03654 0.00000 0.14106 28 A12 0.03443 -0.03443 0.00567 0.24714 29 A13 -0.03828 0.03828 0.00000 0.31851 30 A14 0.00293 -0.00293 0.01176 0.33110 31 A15 0.03175 -0.03175 0.00000 0.34893 32 A16 -0.11333 0.11333 0.00068 0.35050 33 A17 0.00293 -0.00293 0.00000 0.35237 34 A18 -0.03828 0.03828 0.00079 0.35463 35 A19 0.03443 -0.03443 0.00000 0.35611 36 A20 0.03654 -0.03654 0.00000 0.35854 37 A21 0.03175 -0.03175 -0.01355 0.35858 38 A22 0.00037 -0.00037 -0.00673 0.35980 39 A23 0.00942 -0.00942 0.00000 0.36788 40 A24 -0.00979 0.00979 0.00000 0.40089 41 A25 0.11363 -0.11363 -0.03461 0.43564 42 A26 -0.00558 0.00558 0.16386 0.79706 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=2.893440890D-03 Lambda=-8.98420387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.08934016 RMS(Int)= 0.00403447 Iteration 2 RMS(Cart)= 0.00420929 RMS(Int)= 0.00155504 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00155498 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155498 ClnCor: largest displacement from symmetrization is 8.19D-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 -0.08898 0.00000 0.01428 0.01476 2.68981 R2 4.67583 0.11272 0.00000 -0.01985 -0.01852 4.65731 R3 2.06601 -0.01546 0.00000 -0.00774 -0.00774 2.05826 R4 2.06592 -0.01431 0.00000 -0.00867 -0.00867 2.05725 R5 2.68691 -0.05779 0.00000 -0.04595 -0.04385 2.64307 R6 2.06333 -0.04275 0.00000 0.00876 0.00876 2.07209 R7 4.60301 0.08792 0.00000 0.04265 0.04128 4.64429 R8 2.06601 -0.01276 0.00000 -0.00561 -0.00561 2.06039 R9 2.06592 -0.01149 0.00000 -0.00901 -0.00901 2.05691 R10 2.68691 -0.05779 0.00000 0.01683 0.01517 2.70208 R11 2.06592 -0.01149 0.00000 -0.00407 -0.00407 2.06185 R12 2.06601 -0.01276 0.00000 -0.00842 -0.00842 2.05758 R13 2.67505 -0.08898 0.00000 -0.05933 -0.06017 2.61489 R14 2.06333 -0.04275 0.00000 -0.01887 -0.01887 2.04446 R15 2.06592 -0.01431 0.00000 -0.00411 -0.00411 2.06181 R16 2.06601 -0.01546 0.00000 -0.00595 -0.00595 2.06006 A1 1.39997 0.04219 0.00000 0.12542 0.12765 1.52762 A2 2.12150 -0.00341 0.00000 0.00586 0.00511 2.12661 A3 2.09479 -0.00626 0.00000 -0.03142 -0.03013 2.06466 A4 1.73116 0.01525 0.00000 -0.01382 -0.01793 1.71323 A5 1.86782 -0.05290 0.00000 -0.07797 -0.07567 1.79215 A6 2.02213 0.00756 0.00000 0.01405 0.01259 2.03472 A7 2.18785 0.06012 0.00000 -0.05553 -0.05651 2.13134 A8 2.04838 -0.03086 0.00000 0.10400 0.10304 2.15142 A9 2.04695 -0.02935 0.00000 -0.04874 -0.04892 1.99802 A10 1.41447 0.04889 0.00000 -0.03058 -0.02572 1.38875 A11 2.09404 -0.00988 0.00000 -0.02716 -0.02838 2.06566 A12 2.06763 -0.01336 0.00000 0.05864 0.05651 2.12415 A13 1.89761 0.01088 0.00000 0.01901 0.01878 1.91639 A14 2.04462 -0.05657 0.00000 -0.05915 -0.06072 1.98390 A15 1.89883 0.01838 0.00000 0.01514 0.01540 1.91423 A16 1.41447 0.04889 0.00000 0.05218 0.05093 1.46540 A17 2.04462 -0.05657 0.00000 0.00062 0.00094 2.04556 A18 1.89761 0.01088 0.00000 -0.04747 -0.04677 1.85083 A19 2.06763 -0.01336 0.00000 -0.05928 -0.05927 2.00836 A20 2.09404 -0.00988 0.00000 0.03281 0.03452 2.12856 A21 1.89883 0.01838 0.00000 0.02254 0.02211 1.92094 A22 2.18785 0.06012 0.00000 0.01702 0.01718 2.20502 A23 2.04695 -0.02935 0.00000 0.06754 0.06745 2.11439 A24 2.04838 -0.03086 0.00000 -0.08453 -0.08462 1.96377 A25 1.39997 0.04219 0.00000 -0.08115 -0.08060 1.31937 A26 1.86782 -0.05290 0.00000 0.03573 0.03698 1.90479 A27 1.73116 0.01525 0.00000 0.02239 0.02087 1.75202 A28 2.09479 -0.00626 0.00000 0.02598 0.02724 2.12202 A29 2.12150 -0.00341 0.00000 -0.00566 -0.00657 2.11493 A30 2.02213 0.00756 0.00000 -0.01240 -0.01310 2.00903 D1 1.89242 -0.07217 0.00000 -0.08994 -0.08750 1.80492 D2 -1.24467 -0.04817 0.00000 -0.01785 -0.01349 -1.25816 D3 -2.73566 -0.02838 0.00000 -0.03150 -0.03092 -2.76657 D4 0.41044 -0.00438 0.00000 0.04060 0.04309 0.45353 D5 0.07582 -0.03456 0.00000 -0.07018 -0.06999 0.00583 D6 -3.06127 -0.01056 0.00000 0.00191 0.00402 -3.05725 D7 0.00000 0.00000 0.00000 0.00420 0.00691 0.00691 D8 -2.06938 -0.00576 0.00000 -0.00125 0.00115 -2.06823 D9 2.10599 -0.00145 0.00000 -0.01086 -0.00894 2.09705 D10 -2.10599 0.00145 0.00000 -0.01397 -0.01335 -2.11934 D11 2.10781 -0.00431 0.00000 -0.01942 -0.01911 2.08870 D12 0.00000 0.00000 0.00000 -0.02904 -0.02920 -0.02920 D13 2.06938 0.00576 0.00000 0.00558 0.00513 2.07451 D14 0.00000 0.00000 0.00000 0.00013 -0.00063 -0.00063 D15 -2.10781 0.00431 0.00000 -0.00949 -0.01072 -2.11854 D16 -1.89951 0.06925 0.00000 0.11718 0.11832 -1.78120 D17 2.52464 0.02962 0.00000 0.11239 0.11017 2.63482 D18 0.12688 0.02923 0.00000 0.03886 0.03752 0.16440 D19 1.23758 0.04526 0.00000 0.04550 0.05070 1.28828 D20 -0.62145 0.00563 0.00000 0.04071 0.04256 -0.57889 D21 -3.01922 0.00524 0.00000 -0.03282 -0.03009 -3.04931 D22 0.00000 0.00000 0.00000 0.11148 0.11210 0.11210 D23 2.05043 0.00415 0.00000 0.07059 0.07111 2.12154 D24 -2.07225 -0.00431 0.00000 0.06147 0.06273 -2.00952 D25 2.07225 0.00431 0.00000 0.07374 0.07400 2.14626 D26 -2.16051 0.00846 0.00000 0.03285 0.03302 -2.12749 D27 0.00000 0.00000 0.00000 0.02373 0.02464 0.02464 D28 -2.05043 -0.00415 0.00000 0.06581 0.06493 -1.98549 D29 0.00000 0.00000 0.00000 0.02492 0.02395 0.02395 D30 2.16051 -0.00846 0.00000 0.01580 0.01557 2.17607 D31 1.89951 -0.06925 0.00000 0.02689 0.02448 1.92399 D32 -1.23758 -0.04526 0.00000 0.02183 0.01937 -1.21821 D33 -0.12688 -0.02923 0.00000 0.00405 0.00433 -0.12255 D34 3.01922 -0.00524 0.00000 -0.00101 -0.00079 3.01843 D35 -2.52464 -0.02962 0.00000 0.00126 0.00091 -2.52373 D36 0.62145 -0.00563 0.00000 -0.00380 -0.00420 0.61725 D37 -1.89242 0.07217 0.00000 -0.01021 -0.01110 -1.90351 D38 -0.07582 0.03456 0.00000 -0.01462 -0.01515 -0.09097 D39 2.73566 0.02838 0.00000 0.01151 0.01109 2.74675 D40 1.24467 0.04817 0.00000 -0.00480 -0.00603 1.23864 D41 3.06127 0.01056 0.00000 -0.00921 -0.01008 3.05119 D42 -0.41044 0.00438 0.00000 0.01693 0.01616 -0.39428 Item Value Threshold Converged? Maximum Force 0.112723 0.000450 NO RMS Force 0.036671 0.000300 NO Maximum Displacement 0.375864 0.001800 NO RMS Displacement 0.089018 0.001200 NO Predicted change in Energy=-3.865687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757842 2.725659 -0.018347 2 6 0 1.205064 1.392910 0.204828 3 6 0 0.998884 0.373049 -0.729835 4 6 0 -0.766867 -0.150991 0.897297 5 6 0 -0.361232 1.077636 1.505975 6 6 0 -1.089346 2.253723 1.543427 7 1 0 1.193034 3.573717 0.508657 8 1 0 1.670559 1.063556 1.141396 9 1 0 0.595341 1.166570 2.003495 10 1 0 -2.038797 2.355048 1.015509 11 1 0 -0.900641 3.010265 2.305289 12 1 0 0.234931 2.945753 -0.947477 13 1 0 1.718303 -0.445219 -0.770530 14 1 0 0.623551 0.581160 -1.730124 15 1 0 -1.794224 -0.168036 0.530272 16 1 0 -0.506240 -1.118653 1.323030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423388 0.000000 3 C 2.469634 1.398650 0.000000 4 C 3.382049 2.598395 2.457653 0.000000 5 C 2.508358 2.060500 2.710204 1.429879 0.000000 6 C 2.464541 2.792340 3.614604 2.510802 1.383739 7 H 1.089187 2.201902 3.437416 4.226784 3.104964 8 H 2.222756 1.096503 2.104627 2.734183 2.064289 9 H 2.558321 1.912640 2.874650 2.194368 1.081881 10 H 3.004562 3.479303 4.025177 2.812830 2.164847 11 H 2.868946 3.385523 4.446919 3.463218 2.159843 12 H 1.088651 2.163397 2.692545 3.741205 3.140811 13 H 3.397459 2.143235 1.090312 3.007372 3.438898 14 H 2.747197 2.177415 1.088468 3.061478 3.418862 15 H 3.897113 3.396792 3.111607 1.091082 2.134751 16 H 4.263324 3.238346 2.950395 1.088827 2.208661 6 7 8 9 10 6 C 0.000000 7 H 2.832383 0.000000 8 H 3.032359 2.632355 0.000000 9 H 2.057118 2.895882 1.381998 0.000000 10 H 1.091064 3.490957 3.929774 3.054060 0.000000 11 H 1.090137 2.815820 3.428614 2.393378 1.840717 12 H 2.904689 1.852735 3.157069 3.464624 3.061386 13 H 4.530074 4.250185 2.436010 3.399135 5.014701 14 H 4.055566 3.780455 3.094278 3.779339 4.215835 15 H 2.718134 4.787994 3.727602 3.108308 2.580934 16 H 3.429505 5.056587 3.087634 2.626549 3.809186 11 12 13 14 15 11 H 0.000000 12 H 3.445892 0.000000 13 H 5.316004 3.705454 0.000000 14 H 4.950582 2.520884 1.781223 0.000000 15 H 3.748436 3.999611 3.755897 3.393570 0.000000 16 H 4.262435 4.714226 3.128114 3.672538 1.786348 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 -0.517743 1.590533 0.185200 2 6 0 -0.982949 0.403129 -0.447008 3 6 0 -1.696816 -0.578555 0.247912 4 6 0 0.523978 -1.626923 0.152760 5 6 0 0.924995 -0.373947 -0.407410 6 6 0 1.728158 0.575790 0.198941 7 1 0 -0.278317 2.488265 -0.383200 8 1 0 -0.754602 0.147151 -1.488475 9 1 0 0.606225 -0.075940 -1.397382 10 1 0 2.064341 0.465130 1.231006 11 1 0 2.278651 1.308985 -0.390789 12 1 0 -0.725276 1.726050 1.245260 13 1 0 -2.415371 -1.184724 -0.304373 14 1 0 -2.058890 -0.413128 1.260976 15 1 0 0.996650 -1.881102 1.102726 16 1 0 0.408848 -2.520852 -0.458123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4622885 3.6500743 2.3216716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7357094284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.446575976 A.U. after 18 cycles Convg = 0.2389D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030458864 -0.043471352 -0.000317890 2 6 0.077091887 0.051562236 -0.099526060 3 6 0.011320973 0.012102748 0.006370279 4 6 -0.006955688 0.029857710 0.015123169 5 6 -0.105463152 -0.019892210 0.081158129 6 6 -0.002311680 -0.027139992 -0.002546229 7 1 -0.011852329 -0.012394190 0.003024496 8 1 0.026120221 0.019282487 -0.043290044 9 1 -0.044310115 -0.015736191 0.026300061 10 1 0.010995161 -0.003270004 0.004391359 11 1 0.007738187 -0.005153293 -0.015223709 12 1 0.005356546 -0.003574242 0.010182803 13 1 -0.017233622 -0.002159888 0.014692994 14 1 -0.008506559 0.003451558 0.014392199 15 1 0.011999084 0.003804566 -0.006511394 16 1 0.015552223 0.012730056 -0.008220163 ------------------------------------------------------------------- Cartesian Forces: Max 0.105463152 RMS 0.032239814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084595035 RMS 0.027706831 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 --- -0.12241 -0.06503 -0.04692 -0.03182 0.01102 Eigenvalues --- 0.01157 0.01323 0.02232 0.02340 0.02397 Eigenvalues --- 0.02591 0.02621 0.02889 0.03056 0.03302 Eigenvalues --- 0.05430 0.05882 0.05897 0.06103 0.06196 Eigenvalues --- 0.07011 0.07536 0.07544 0.12129 0.12579 Eigenvalues --- 0.12785 0.14143 0.24715 0.31887 0.33096 Eigenvalues --- 0.34896 0.35050 0.35236 0.35463 0.35629 Eigenvalues --- 0.35853 0.35855 0.35979 0.36981 0.40049 Eigenvalues --- 0.43569 0.831611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D3 D35 1 0.58013 -0.57932 0.16977 0.16959 -0.16685 D42 D36 D17 D39 D20 1 -0.16621 -0.16563 0.16520 -0.16508 0.16446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05901 0.05901 -0.01265 -0.12241 2 R2 -0.57932 -0.57932 -0.00634 -0.06503 3 R3 0.00387 0.00387 -0.01653 -0.04692 4 R4 0.00275 0.00275 0.00438 -0.03182 5 R5 -0.05194 -0.05194 0.00016 0.01102 6 R6 0.00028 0.00028 0.00049 0.01157 7 R7 0.58013 0.58013 -0.00225 0.01323 8 R8 -0.00429 -0.00429 -0.00189 0.02232 9 R9 -0.00331 -0.00331 -0.00690 0.02340 10 R10 -0.05809 -0.05809 0.00018 0.02397 11 R11 -0.00315 -0.00315 -0.00038 0.02591 12 R12 -0.00438 -0.00438 0.00329 0.02621 13 R13 0.04848 0.04848 0.01455 0.02889 14 R14 -0.00060 -0.00060 0.00306 0.03056 15 R15 0.00289 0.00289 -0.00073 0.03302 16 R16 0.00392 0.00392 -0.00040 0.05430 17 A1 0.12405 0.12405 -0.00289 0.05882 18 A2 -0.02174 -0.02174 0.00660 0.05897 19 A3 -0.01477 -0.01477 0.00779 0.06103 20 A4 0.03151 0.03151 0.00084 0.06196 21 A5 -0.00521 -0.00521 -0.00146 0.07011 22 A6 -0.01814 -0.01814 -0.00214 0.07536 23 A7 0.00133 0.00133 -0.00334 0.07544 24 A8 -0.00772 -0.00772 -0.00012 0.12129 25 A9 0.00636 0.00636 0.00300 0.12579 26 A10 -0.10815 -0.10815 -0.00992 0.12785 27 A11 0.03268 0.03268 0.00152 0.14143 28 A12 0.02865 0.02865 0.00145 0.24715 29 A13 -0.04235 -0.04235 -0.00217 0.31887 30 A14 0.00134 0.00134 0.01003 0.33096 31 A15 0.03128 0.03128 0.00063 0.34896 32 A16 -0.11710 -0.11710 0.00047 0.35050 33 A17 -0.00187 -0.00187 0.00025 0.35236 34 A18 -0.03441 -0.03441 0.00030 0.35463 35 A19 0.03570 0.03570 0.00189 0.35629 36 A20 0.03875 0.03875 -0.00988 0.35853 37 A21 0.03255 0.03255 -0.00530 0.35855 38 A22 -0.00084 -0.00084 -0.00556 0.35979 39 A23 0.01242 0.01242 -0.00580 0.36981 40 A24 -0.01158 -0.01158 -0.00033 0.40049 41 A25 0.10372 0.10372 -0.02603 0.43569 42 A26 -0.00192 -0.00192 0.12250 0.83161 43 A27 0.03851 0.03851 0.000001000.00000 44 A28 -0.01085 -0.01085 0.000001000.00000 45 A29 -0.01003 -0.01003 0.000001000.00000 46 A30 -0.02026 -0.02026 0.000001000.00000 47 D1 0.05637 0.05637 0.000001000.00000 48 D2 0.05655 0.05655 0.000001000.00000 49 D3 0.16959 0.16959 0.000001000.00000 50 D4 0.16977 0.16977 0.000001000.00000 51 D5 -0.00382 -0.00382 0.000001000.00000 52 D6 -0.00364 -0.00364 0.000001000.00000 53 D7 0.00278 0.00278 0.000001000.00000 54 D8 -0.01228 -0.01228 0.000001000.00000 55 D9 -0.00829 -0.00829 0.000001000.00000 56 D10 0.00595 0.00595 0.000001000.00000 57 D11 -0.00911 -0.00911 0.000001000.00000 58 D12 -0.00513 -0.00513 0.000001000.00000 59 D13 0.01607 0.01607 0.000001000.00000 60 D14 0.00101 0.00101 0.000001000.00000 61 D15 0.00500 0.00500 0.000001000.00000 62 D16 0.06121 0.06121 0.000001000.00000 63 D17 0.16520 0.16520 0.000001000.00000 64 D18 0.00012 0.00012 0.000001000.00000 65 D19 0.06047 0.06047 0.000001000.00000 66 D20 0.16446 0.16446 0.000001000.00000 67 D21 -0.00062 -0.00062 0.000001000.00000 68 D22 0.00617 0.00617 0.000001000.00000 69 D23 -0.01435 -0.01435 0.000001000.00000 70 D24 -0.00048 -0.00048 0.000001000.00000 71 D25 0.00843 0.00843 0.000001000.00000 72 D26 -0.01209 -0.01209 0.000001000.00000 73 D27 0.00177 0.00177 0.000001000.00000 74 D28 0.01807 0.01807 0.000001000.00000 75 D29 -0.00245 -0.00245 0.000001000.00000 76 D30 0.01141 0.01141 0.000001000.00000 77 D31 -0.05622 -0.05622 0.000001000.00000 78 D32 -0.05500 -0.05500 0.000001000.00000 79 D33 -0.00326 -0.00326 0.000001000.00000 80 D34 -0.00204 -0.00204 0.000001000.00000 81 D35 -0.16685 -0.16685 0.000001000.00000 82 D36 -0.16563 -0.16563 0.000001000.00000 83 D37 -0.05585 -0.05585 0.000001000.00000 84 D38 0.00222 0.00222 0.000001000.00000 85 D39 -0.16508 -0.16508 0.000001000.00000 86 D40 -0.05699 -0.05699 0.000001000.00000 87 D41 0.00108 0.00108 0.000001000.00000 88 D42 -0.16621 -0.16621 0.000001000.00000 RFO step: Lambda0=1.292766619D-03 Lambda=-6.64451716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.08598481 RMS(Int)= 0.00677340 Iteration 2 RMS(Cart)= 0.00731225 RMS(Int)= 0.00287729 Iteration 3 RMS(Cart)= 0.00008889 RMS(Int)= 0.00287685 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00287685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68981 -0.06725 0.00000 -0.02750 -0.02263 2.66719 R2 4.65731 0.08460 0.00000 -0.06171 -0.06213 4.59518 R3 2.05826 -0.01292 0.00000 -0.00529 -0.00529 2.05297 R4 2.05725 -0.01199 0.00000 -0.00923 -0.00923 2.04802 R5 2.64307 -0.04566 0.00000 0.03433 0.03598 2.67904 R6 2.07209 -0.03168 0.00000 0.01075 0.01075 2.08284 R7 4.64429 0.06446 0.00000 -0.02859 -0.02798 4.61631 R8 2.06039 -0.01030 0.00000 -0.00652 -0.00652 2.05387 R9 2.05691 -0.00963 0.00000 -0.01016 -0.01016 2.04675 R10 2.70208 -0.04959 0.00000 -0.04487 -0.04720 2.65488 R11 2.06185 -0.00917 0.00000 -0.00542 -0.00542 2.05642 R12 2.05758 -0.01080 0.00000 -0.00762 -0.00762 2.04997 R13 2.61489 -0.06184 0.00000 -0.00073 -0.00537 2.60952 R14 2.04446 -0.02838 0.00000 -0.01583 -0.01583 2.02863 R15 2.06181 -0.01200 0.00000 -0.00572 -0.00572 2.05609 R16 2.06006 -0.01288 0.00000 -0.00865 -0.00865 2.05141 A1 1.52762 0.03580 0.00000 0.03401 0.04794 1.57556 A2 2.12661 -0.00391 0.00000 -0.02573 -0.02842 2.09818 A3 2.06466 -0.00362 0.00000 0.02769 0.02723 2.09189 A4 1.71323 0.00986 0.00000 0.03761 0.03335 1.74658 A5 1.79215 -0.04193 0.00000 -0.07385 -0.07856 1.71358 A6 2.03472 0.00551 0.00000 -0.00223 -0.00048 2.03423 A7 2.13134 0.03911 0.00000 -0.12282 -0.12703 2.00431 A8 2.15142 -0.02088 0.00000 0.00546 0.00476 2.15618 A9 1.99802 -0.01970 0.00000 0.10859 0.10523 2.10326 A10 1.38875 0.03583 0.00000 0.11715 0.12559 1.51434 A11 2.06566 -0.00611 0.00000 -0.00705 -0.00661 2.05905 A12 2.12415 -0.00910 0.00000 -0.02818 -0.02837 2.09578 A13 1.91639 0.00690 0.00000 -0.02269 -0.03012 1.88626 A14 1.98390 -0.04470 0.00000 -0.09879 -0.09829 1.88561 A15 1.91423 0.01522 0.00000 0.03582 0.03441 1.94863 A16 1.46540 0.03802 0.00000 -0.04885 -0.04678 1.41861 A17 2.04556 -0.04266 0.00000 -0.00286 -0.00339 2.04217 A18 1.85083 0.00528 0.00000 -0.01098 -0.01122 1.83962 A19 2.00836 -0.00932 0.00000 0.01506 0.01585 2.02421 A20 2.12856 -0.00806 0.00000 0.01714 0.01362 2.14217 A21 1.92094 0.01424 0.00000 0.01174 0.01154 1.93248 A22 2.20502 0.04324 0.00000 -0.03590 -0.03586 2.16917 A23 2.11439 -0.02186 0.00000 -0.03538 -0.03603 2.07837 A24 1.96377 -0.02136 0.00000 0.07131 0.07047 2.03424 A25 1.31937 0.02918 0.00000 0.04611 0.04417 1.36354 A26 1.90479 -0.03758 0.00000 -0.00082 0.00133 1.90612 A27 1.75202 0.01004 0.00000 -0.02260 -0.02299 1.72904 A28 2.12202 -0.00571 0.00000 -0.04531 -0.04546 2.07657 A29 2.11493 -0.00162 0.00000 0.03339 0.03398 2.14891 A30 2.00903 0.00644 0.00000 0.00579 0.00541 2.01443 D1 1.80492 -0.05963 0.00000 -0.16118 -0.15728 1.64764 D2 -1.25816 -0.03479 0.00000 -0.02262 -0.02558 -1.28375 D3 -2.76657 -0.02594 0.00000 -0.09690 -0.09156 -2.85813 D4 0.45353 -0.00111 0.00000 0.04166 0.04014 0.49367 D5 0.00583 -0.03102 0.00000 -0.09778 -0.09659 -0.09075 D6 -3.05725 -0.00619 0.00000 0.04077 0.03511 -3.02214 D7 0.00691 0.00193 0.00000 -0.08850 -0.08789 -0.08098 D8 -2.06823 -0.00326 0.00000 -0.05213 -0.05143 -2.11966 D9 2.09705 0.00020 0.00000 -0.04668 -0.04638 2.05067 D10 -2.11934 0.00042 0.00000 -0.06875 -0.06995 -2.18929 D11 2.08870 -0.00477 0.00000 -0.03238 -0.03349 2.05521 D12 -0.02920 -0.00131 0.00000 -0.02693 -0.02844 -0.05764 D13 2.07451 0.00348 0.00000 -0.05752 -0.05689 2.01762 D14 -0.00063 -0.00170 0.00000 -0.02115 -0.02043 -0.02106 D15 -2.11854 0.00176 0.00000 -0.01570 -0.01538 -2.13392 D16 -1.78120 0.05526 0.00000 0.15144 0.14611 -1.63508 D17 2.63482 0.02904 0.00000 0.11752 0.11480 2.74962 D18 0.16440 0.02346 0.00000 0.10325 0.10303 0.26743 D19 1.28828 0.03211 0.00000 0.02090 0.01496 1.30325 D20 -0.57889 0.00589 0.00000 -0.01302 -0.01635 -0.59524 D21 -3.04931 0.00031 0.00000 -0.02729 -0.02812 -3.07743 D22 0.11210 0.00023 0.00000 0.02499 0.01976 0.13185 D23 2.12154 0.00409 0.00000 0.01636 0.01371 2.13524 D24 -2.00952 -0.00202 0.00000 0.02102 0.01758 -1.99195 D25 2.14626 0.00468 0.00000 0.05446 0.05224 2.19850 D26 -2.12749 0.00854 0.00000 0.04583 0.04619 -2.08130 D27 0.02464 0.00243 0.00000 0.05049 0.05006 0.07470 D28 -1.98549 -0.00228 0.00000 0.01307 0.01190 -1.97359 D29 0.02395 0.00158 0.00000 0.00444 0.00585 0.02980 D30 2.17607 -0.00453 0.00000 0.00910 0.00972 2.18580 D31 1.92399 -0.05308 0.00000 -0.03933 -0.03846 1.88553 D32 -1.21821 -0.03257 0.00000 0.02239 0.02139 -1.19682 D33 -0.12255 -0.02250 0.00000 -0.01495 -0.01422 -0.13677 D34 3.01843 -0.00199 0.00000 0.04678 0.04563 3.06406 D35 -2.52373 -0.02383 0.00000 -0.08145 -0.08045 -2.60419 D36 0.61725 -0.00333 0.00000 -0.01973 -0.02060 0.59665 D37 -1.90351 0.05305 0.00000 0.02082 0.02139 -1.88213 D38 -0.09097 0.02600 0.00000 0.05126 0.05090 -0.04007 D39 2.74675 0.02353 0.00000 0.02782 0.02841 2.77516 D40 1.23864 0.03405 0.00000 -0.03633 -0.03705 1.20159 D41 3.05119 0.00701 0.00000 -0.00590 -0.00754 3.04365 D42 -0.39428 0.00453 0.00000 -0.02933 -0.03003 -0.42431 Item Value Threshold Converged? Maximum Force 0.084595 0.000450 NO RMS Force 0.027707 0.000300 NO Maximum Displacement 0.341141 0.001800 NO RMS Displacement 0.087381 0.001200 NO Predicted change in Energy=-4.055156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768409 2.706391 -0.022553 2 6 0 1.338268 1.444231 0.250039 3 6 0 0.980228 0.419650 -0.662037 4 6 0 -0.814311 -0.148568 0.894969 5 6 0 -0.364080 1.031405 1.510358 6 6 0 -1.059360 2.224493 1.507162 7 1 0 1.173771 3.601069 0.441633 8 1 0 1.851083 1.198696 1.194265 9 1 0 0.604007 1.041378 1.974165 10 1 0 -2.002544 2.283515 0.967960 11 1 0 -0.887434 3.013208 2.232980 12 1 0 0.182240 2.850677 -0.922631 13 1 0 1.638695 -0.440930 -0.746242 14 1 0 0.530405 0.673252 -1.614105 15 1 0 -1.830768 -0.125938 0.507017 16 1 0 -0.568447 -1.136382 1.269880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411416 0.000000 3 C 2.383902 1.417689 0.000000 4 C 3.390816 2.754367 2.442848 0.000000 5 C 2.537307 2.157967 2.626920 1.404901 0.000000 6 C 2.431664 2.817408 3.481781 2.462975 1.380899 7 H 1.086386 2.171570 3.372977 4.268226 3.179675 8 H 2.219453 1.102193 2.193435 3.001503 2.243847 9 H 2.605029 1.916779 2.734529 2.142956 1.073503 10 H 2.972898 3.518641 3.876572 2.707813 2.132262 11 H 2.814850 3.368604 4.312288 3.434013 2.173391 12 H 1.083768 2.165559 2.571883 3.645854 3.086690 13 H 3.344660 2.153292 1.086861 2.965853 3.357249 14 H 2.592940 2.173036 1.083092 2.962954 3.269655 15 H 3.880497 3.546021 3.092904 1.088212 2.120686 16 H 4.269013 3.366779 2.924369 1.084797 2.190638 6 7 8 9 10 6 C 0.000000 7 H 2.831464 0.000000 8 H 3.101748 2.607030 0.000000 9 H 2.093954 3.037318 1.479254 0.000000 10 H 1.088035 3.478785 4.009799 3.057689 0.000000 11 H 1.085561 2.793398 3.445412 2.485859 1.837444 12 H 2.799566 1.845925 3.161538 3.441348 2.944366 13 H 4.411554 4.238509 2.549323 3.266256 4.860011 14 H 3.830928 3.634844 3.147575 3.607855 3.959272 15 H 2.668312 4.787705 3.972782 3.072992 2.459154 16 H 3.404817 5.115150 3.363396 2.571635 3.720683 11 12 13 14 15 11 H 0.000000 12 H 3.335941 0.000000 13 H 5.214227 3.603754 0.000000 14 H 4.720776 2.310959 1.795242 0.000000 15 H 3.704466 3.867342 3.702304 3.273072 0.000000 16 H 4.271816 4.611645 3.069182 3.577655 1.787851 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 -0.942245 1.357192 0.242350 2 6 0 -1.146328 0.175977 -0.502751 3 6 0 -1.396274 -0.982851 0.274737 4 6 0 1.004160 -1.417704 0.146961 5 6 0 0.987195 -0.142042 -0.441381 6 6 0 1.462234 1.002204 0.168475 7 1 0 -1.006047 2.327319 -0.242437 8 1 0 -0.931866 0.091123 -1.580542 9 1 0 0.532985 -0.018403 -1.406169 10 1 0 1.845997 0.937508 1.184526 11 1 0 1.749724 1.892336 -0.382393 12 1 0 -1.067026 1.344388 1.318834 13 1 0 -1.914919 -1.812366 -0.198737 14 1 0 -1.664747 -0.887934 1.319727 15 1 0 1.542136 -1.500940 1.089223 16 1 0 1.101316 -2.329687 -0.432377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4848065 3.6641491 2.3689092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3310485851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.481792790 A.U. after 17 cycles Convg = 0.9034D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034068651 -0.021267201 0.017576608 2 6 0.031959721 0.035480188 -0.099158967 3 6 0.026250870 0.005330906 0.023411085 4 6 -0.001696494 0.020174637 0.006083930 5 6 -0.090615301 -0.019521232 0.061662894 6 6 0.002667670 -0.019369002 -0.004801604 7 1 -0.011698600 -0.007760026 0.002818328 8 1 0.015168122 0.014457605 -0.040807532 9 1 -0.034285941 -0.010635505 0.023000207 10 1 0.008395098 -0.000026404 0.004515517 11 1 0.008433144 -0.005550530 -0.011320318 12 1 0.006063434 -0.003402423 0.007602399 13 1 -0.014945926 -0.002867959 0.011075957 14 1 -0.005194796 0.002193235 0.012065974 15 1 0.010428091 0.002622930 -0.006454921 16 1 0.015002257 0.010140782 -0.007269556 ------------------------------------------------------------------- Cartesian Forces: Max 0.099158967 RMS 0.026681316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061728718 RMS 0.022679152 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 LST/QST climbing along tangent vector Eigenvalues --- -0.12203 -0.05214 -0.03402 -0.01118 0.01122 Eigenvalues --- 0.01251 0.01352 0.02227 0.02314 0.02400 Eigenvalues --- 0.02595 0.02611 0.02809 0.03086 0.03353 Eigenvalues --- 0.05455 0.05880 0.06004 0.06156 0.06405 Eigenvalues --- 0.06994 0.07526 0.07575 0.11938 0.12511 Eigenvalues --- 0.13663 0.15025 0.24671 0.32000 0.33083 Eigenvalues --- 0.34896 0.35051 0.35240 0.35471 0.35625 Eigenvalues --- 0.35850 0.35855 0.35978 0.36958 0.40091 Eigenvalues --- 0.44225 0.832611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D42 D4 1 0.57628 -0.57499 0.17105 0.17073 -0.16999 D39 D17 D36 D3 D20 1 0.16936 -0.16931 0.16900 -0.16810 -0.16503 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05646 -0.05646 0.00872 -0.12203 2 R2 -0.57628 0.57628 0.01046 -0.05214 3 R3 0.00383 -0.00383 -0.00457 -0.03402 4 R4 0.00265 -0.00265 -0.01530 -0.01118 5 R5 -0.05339 0.05339 -0.00046 0.01122 6 R6 0.00040 -0.00040 -0.00348 0.01251 7 R7 0.57499 -0.57499 -0.00013 0.01352 8 R8 -0.00435 0.00435 -0.00281 0.02227 9 R9 -0.00341 0.00341 -0.00761 0.02314 10 R10 -0.05573 0.05573 0.00096 0.02400 11 R11 -0.00321 0.00321 0.00252 0.02595 12 R12 -0.00443 0.00443 -0.00356 0.02611 13 R13 0.05009 -0.05009 0.01210 0.02809 14 R14 -0.00071 0.00071 -0.00081 0.03086 15 R15 0.00281 -0.00281 -0.00091 0.03353 16 R16 0.00380 -0.00380 0.00119 0.05455 17 A1 0.11884 -0.11884 -0.00002 0.05880 18 A2 -0.02757 0.02757 -0.00070 0.06004 19 A3 -0.00978 0.00978 0.00490 0.06156 20 A4 0.03439 -0.03439 0.00686 0.06405 21 A5 -0.00215 0.00215 0.00059 0.06994 22 A6 -0.01810 0.01810 0.00041 0.07526 23 A7 -0.00207 0.00207 0.00365 0.07575 24 A8 -0.00879 0.00879 0.00009 0.11938 25 A9 0.01026 -0.01026 0.00112 0.12511 26 A10 -0.10759 0.10759 -0.00653 0.13663 27 A11 0.03889 -0.03889 -0.00164 0.15025 28 A12 0.02550 -0.02550 -0.00227 0.24671 29 A13 -0.04036 0.04036 0.00366 0.32000 30 A14 -0.00559 0.00559 0.00831 0.33083 31 A15 0.03109 -0.03109 -0.00051 0.34896 32 A16 -0.11291 0.11291 0.00007 0.35051 33 A17 -0.00752 0.00752 0.00025 0.35240 34 A18 -0.03168 0.03168 -0.00047 0.35471 35 A19 0.03298 -0.03298 -0.00125 0.35625 36 A20 0.03191 -0.03191 -0.00898 0.35850 37 A21 0.03172 -0.03172 -0.00094 0.35855 38 A22 -0.00098 0.00098 -0.00452 0.35978 39 A23 0.01072 -0.01072 0.00309 0.36958 40 A24 -0.00982 0.00982 -0.00208 0.40091 41 A25 0.10736 -0.10736 -0.01760 0.44225 42 A26 0.00541 -0.00541 0.10019 0.83261 43 A27 0.03099 -0.03099 0.000001000.00000 44 A28 -0.01481 0.01481 0.000001000.00000 45 A29 -0.01036 0.01036 0.000001000.00000 46 A30 -0.02040 0.02040 0.000001000.00000 47 D1 0.06072 -0.06072 0.000001000.00000 48 D2 0.06261 -0.06261 0.000001000.00000 49 D3 0.16810 -0.16810 0.000001000.00000 50 D4 0.16999 -0.16999 0.000001000.00000 51 D5 -0.00507 0.00507 0.000001000.00000 52 D6 -0.00318 0.00318 0.000001000.00000 53 D7 0.00334 -0.00334 0.000001000.00000 54 D8 -0.01113 0.01113 0.000001000.00000 55 D9 -0.00580 0.00580 0.000001000.00000 56 D10 0.00277 -0.00277 0.000001000.00000 57 D11 -0.01170 0.01170 0.000001000.00000 58 D12 -0.00637 0.00637 0.000001000.00000 59 D13 0.01334 -0.01334 0.000001000.00000 60 D14 -0.00114 0.00114 0.000001000.00000 61 D15 0.00419 -0.00419 0.000001000.00000 62 D16 0.06976 -0.06976 0.000001000.00000 63 D17 0.16931 -0.16931 0.000001000.00000 64 D18 0.00300 -0.00300 0.000001000.00000 65 D19 0.06549 -0.06549 0.000001000.00000 66 D20 0.16503 -0.16503 0.000001000.00000 67 D21 -0.00127 0.00127 0.000001000.00000 68 D22 0.00644 -0.00644 0.000001000.00000 69 D23 -0.01237 0.01237 0.000001000.00000 70 D24 -0.00112 0.00112 0.000001000.00000 71 D25 0.00642 -0.00642 0.000001000.00000 72 D26 -0.01239 0.01239 0.000001000.00000 73 D27 -0.00114 0.00114 0.000001000.00000 74 D28 0.01725 -0.01725 0.000001000.00000 75 D29 -0.00155 0.00155 0.000001000.00000 76 D30 0.00969 -0.00969 0.000001000.00000 77 D31 -0.06250 0.06250 0.000001000.00000 78 D32 -0.06045 0.06045 0.000001000.00000 79 D33 -0.00355 0.00355 0.000001000.00000 80 D34 -0.00149 0.00149 0.000001000.00000 81 D35 -0.17105 0.17105 0.000001000.00000 82 D36 -0.16900 0.16900 0.000001000.00000 83 D37 -0.06124 0.06124 0.000001000.00000 84 D38 0.00135 -0.00135 0.000001000.00000 85 D39 -0.16936 0.16936 0.000001000.00000 86 D40 -0.06261 0.06261 0.000001000.00000 87 D41 -0.00003 0.00003 0.000001000.00000 88 D42 -0.17073 0.17073 0.000001000.00000 RFO step: Lambda0=6.195957753D-04 Lambda=-5.54721509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.08706199 RMS(Int)= 0.00619178 Iteration 2 RMS(Cart)= 0.00666505 RMS(Int)= 0.00260348 Iteration 3 RMS(Cart)= 0.00006654 RMS(Int)= 0.00260319 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00260319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66719 -0.04705 0.00000 -0.03188 -0.03328 2.63391 R2 4.59518 0.06173 0.00000 -0.08112 -0.07983 4.51535 R3 2.05297 -0.00955 0.00000 -0.00508 -0.00508 2.04789 R4 2.04802 -0.01005 0.00000 -0.00431 -0.00431 2.04372 R5 2.67904 -0.03907 0.00000 0.00888 0.00457 2.68362 R6 2.08284 -0.03112 0.00000 -0.02298 -0.02298 2.05986 R7 4.61631 0.04511 0.00000 -0.05506 -0.05645 4.55986 R8 2.05387 -0.00764 0.00000 -0.00688 -0.00688 2.04699 R9 2.04675 -0.00794 0.00000 -0.00370 -0.00370 2.04304 R10 2.65488 -0.03677 0.00000 -0.02512 -0.02068 2.63420 R11 2.05642 -0.00738 0.00000 -0.00959 -0.00959 2.04683 R12 2.04997 -0.00835 0.00000 -0.00445 -0.00445 2.04552 R13 2.60952 -0.04240 0.00000 0.01799 0.01955 2.62907 R14 2.02863 -0.02108 0.00000 0.01288 0.01288 2.04151 R15 2.05609 -0.00952 0.00000 -0.00860 -0.00860 2.04749 R16 2.05141 -0.01027 0.00000 -0.00633 -0.00633 2.04508 A1 1.57556 0.03037 0.00000 -0.04196 -0.04022 1.53534 A2 2.09818 -0.00192 0.00000 0.01287 0.01094 2.10912 A3 2.09189 -0.00357 0.00000 0.00147 0.00303 2.09491 A4 1.74658 0.00761 0.00000 0.01188 0.01126 1.75784 A5 1.71358 -0.03494 0.00000 0.01221 0.01179 1.72537 A6 2.03423 0.00403 0.00000 -0.00737 -0.00738 2.02686 A7 2.00431 0.03812 0.00000 -0.01999 -0.02073 1.98358 A8 2.15618 -0.02128 0.00000 -0.04675 -0.04665 2.10952 A9 2.10326 -0.02061 0.00000 0.05716 0.05657 2.15983 A10 1.51434 0.03387 0.00000 0.06142 0.05943 1.57377 A11 2.05905 -0.00296 0.00000 0.04355 0.04547 2.10452 A12 2.09578 -0.00831 0.00000 -0.05668 -0.05633 2.03945 A13 1.88626 0.00310 0.00000 -0.04912 -0.04962 1.83665 A14 1.88561 -0.03833 0.00000 -0.01624 -0.01495 1.87066 A15 1.94863 0.01128 0.00000 0.01424 0.01326 1.96190 A16 1.41861 0.03141 0.00000 0.01114 0.02267 1.44128 A17 2.04217 -0.03597 0.00000 -0.08571 -0.08965 1.95252 A18 1.83962 0.00288 0.00000 0.00758 0.00443 1.84405 A19 2.02421 -0.00599 0.00000 0.04316 0.04114 2.06535 A20 2.14217 -0.00749 0.00000 -0.02461 -0.02692 2.11525 A21 1.93248 0.01230 0.00000 0.01992 0.02047 1.95294 A22 2.16917 0.04095 0.00000 -0.10067 -0.10451 2.06466 A23 2.07837 -0.02150 0.00000 -0.00724 -0.00781 2.07056 A24 2.03424 -0.02024 0.00000 0.10151 0.09846 2.13269 A25 1.36354 0.02893 0.00000 0.12482 0.13198 1.49552 A26 1.90612 -0.03214 0.00000 -0.09211 -0.09069 1.81544 A27 1.72904 0.00555 0.00000 -0.00361 -0.01031 1.71873 A28 2.07657 -0.00423 0.00000 -0.02740 -0.02672 2.04985 A29 2.14891 -0.00284 0.00000 0.00257 0.00140 2.15031 A30 2.01443 0.00565 0.00000 0.01434 0.01350 2.02793 D1 1.64764 -0.05015 0.00000 -0.04096 -0.03964 1.60800 D2 -1.28375 -0.02811 0.00000 0.00287 0.00247 -1.28128 D3 -2.85813 -0.02343 0.00000 -0.05051 -0.04945 -2.90758 D4 0.49367 -0.00140 0.00000 -0.00668 -0.00734 0.48633 D5 -0.09075 -0.02704 0.00000 -0.03078 -0.03014 -0.12089 D6 -3.02214 -0.00501 0.00000 0.01305 0.01198 -3.01017 D7 -0.08098 0.00408 0.00000 0.01296 0.00777 -0.07320 D8 -2.11966 -0.00157 0.00000 0.00107 0.00036 -2.11930 D9 2.05067 0.00198 0.00000 0.02316 0.02211 2.07278 D10 -2.18929 -0.00118 0.00000 0.00728 0.00379 -2.18550 D11 2.05521 -0.00683 0.00000 -0.00461 -0.00362 2.05159 D12 -0.05764 -0.00328 0.00000 0.01748 0.01813 -0.03951 D13 2.01762 0.00247 0.00000 0.00844 0.00505 2.02267 D14 -0.02106 -0.00318 0.00000 -0.00345 -0.00237 -0.02343 D15 -2.13392 0.00037 0.00000 0.01864 0.01939 -2.11453 D16 -1.63508 0.04716 0.00000 0.02311 0.02550 -1.60959 D17 2.74962 0.02563 0.00000 0.04051 0.04122 2.79083 D18 0.26743 0.02147 0.00000 0.03272 0.03284 0.30026 D19 1.30325 0.02546 0.00000 -0.03255 -0.03190 1.27134 D20 -0.59524 0.00394 0.00000 -0.01515 -0.01618 -0.61142 D21 -3.07743 -0.00022 0.00000 -0.02295 -0.02456 -3.10199 D22 0.13185 -0.00534 0.00000 -0.10999 -0.11009 0.02176 D23 2.13524 0.00095 0.00000 -0.06170 -0.06075 2.07449 D24 -1.99195 -0.00474 0.00000 -0.08694 -0.08757 -2.07951 D25 2.19850 0.00341 0.00000 -0.04852 -0.04960 2.14889 D26 -2.08130 0.00970 0.00000 -0.00023 -0.00027 -2.08157 D27 0.07470 0.00402 0.00000 -0.02547 -0.02708 0.04761 D28 -1.97359 -0.00335 0.00000 -0.06907 -0.06893 -2.04252 D29 0.02980 0.00294 0.00000 -0.02077 -0.01959 0.01021 D30 2.18580 -0.00274 0.00000 -0.04601 -0.04641 2.13939 D31 1.88553 -0.04386 0.00000 -0.16350 -0.16140 1.72413 D32 -1.19682 -0.02671 0.00000 -0.03334 -0.03793 -1.23475 D33 -0.13677 -0.01805 0.00000 -0.07603 -0.07448 -0.21126 D34 3.06406 -0.00091 0.00000 0.05413 0.04899 3.11304 D35 -2.60419 -0.02073 0.00000 -0.14725 -0.14245 -2.74663 D36 0.59665 -0.00359 0.00000 -0.01709 -0.01897 0.57767 D37 -1.88213 0.04475 0.00000 0.15325 0.14849 -1.73363 D38 -0.04007 0.02316 0.00000 0.11401 0.11397 0.07390 D39 2.77516 0.01898 0.00000 0.07794 0.07595 2.85111 D40 1.20159 0.02790 0.00000 0.02292 0.01679 1.21838 D41 3.04365 0.00631 0.00000 -0.01632 -0.01774 3.02591 D42 -0.42431 0.00213 0.00000 -0.05239 -0.05575 -0.48006 Item Value Threshold Converged? Maximum Force 0.061729 0.000450 NO RMS Force 0.022679 0.000300 NO Maximum Displacement 0.345122 0.001800 NO RMS Displacement 0.087699 0.001200 NO Predicted change in Energy=-3.359682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755456 2.725586 -0.059978 2 6 0 1.346577 1.501480 0.247956 3 6 0 0.950425 0.444677 -0.613982 4 6 0 -0.832719 -0.135236 0.904750 5 6 0 -0.335685 0.954230 1.618287 6 6 0 -0.982031 2.179162 1.486596 7 1 0 1.127826 3.646834 0.372504 8 1 0 1.850096 1.347982 1.202461 9 1 0 0.622518 0.858748 2.108005 10 1 0 -1.884486 2.205801 0.887597 11 1 0 -0.843576 2.999702 2.178493 12 1 0 0.156192 2.827442 -0.954474 13 1 0 1.553166 -0.451192 -0.700547 14 1 0 0.492249 0.725388 -1.552131 15 1 0 -1.805918 -0.043478 0.438220 16 1 0 -0.629928 -1.150979 1.219104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393803 0.000000 3 C 2.355310 1.420108 0.000000 4 C 3.411349 2.803489 2.412975 0.000000 5 C 2.672988 2.237699 2.626166 1.393956 0.000000 6 C 2.389421 2.723215 3.339948 2.391083 1.391245 7 H 1.083696 2.160072 3.355359 4.293143 3.308165 8 H 2.165591 1.090033 2.219197 3.079946 2.259556 9 H 2.864072 2.096938 2.772759 2.133903 1.080321 10 H 2.852608 3.368231 3.659647 2.566508 2.121113 11 H 2.764560 3.281526 4.188617 3.383840 2.180765 12 H 1.081488 2.149659 2.534623 3.634848 3.220242 13 H 3.337452 2.180656 1.083222 2.892966 3.304536 14 H 2.509301 2.138343 1.081132 2.921041 3.284722 15 H 3.804807 3.515867 2.990460 1.083137 2.132971 16 H 4.310812 3.447498 2.898937 1.082440 2.162830 6 7 8 9 10 6 C 0.000000 7 H 2.801207 0.000000 8 H 2.965222 2.548573 0.000000 9 H 2.168922 3.322759 1.601970 0.000000 10 H 1.083483 3.378746 3.844750 3.096614 0.000000 11 H 1.082209 2.750782 3.307066 2.595782 1.838528 12 H 2.770314 1.837484 3.116165 3.670421 2.818515 13 H 4.257884 4.257483 2.635646 3.235739 4.625934 14 H 3.677068 3.555703 3.133552 3.664881 3.713862 15 H 2.591912 4.714825 3.985808 3.082125 2.295075 16 H 3.359370 5.179328 3.520739 2.529381 3.598859 11 12 13 14 15 11 H 0.000000 12 H 3.293128 0.000000 13 H 5.093320 3.572878 0.000000 14 H 4.568861 2.211054 1.798633 0.000000 15 H 3.635326 3.745884 3.570219 3.135957 0.000000 16 H 4.265469 4.601115 2.990094 3.529842 1.794239 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 -1.337047 1.014171 0.257468 2 6 0 -1.160240 -0.127695 -0.521997 3 6 0 -1.003546 -1.317323 0.237570 4 6 0 1.392229 -1.031681 0.204131 5 6 0 1.063526 0.121186 -0.507183 6 6 0 1.029851 1.331636 0.177828 7 1 0 -1.679817 1.941809 -0.185694 8 1 0 -0.916902 -0.049311 -1.581626 9 1 0 0.682166 0.018043 -1.512678 10 1 0 1.330691 1.324980 1.218686 11 1 0 1.045180 2.293624 -0.317673 12 1 0 -1.457143 0.925062 1.328567 13 1 0 -1.180949 -2.286257 -0.213057 14 1 0 -1.315118 -1.280706 1.272185 15 1 0 1.799421 -0.921656 1.201766 16 1 0 1.783841 -1.907352 -0.297385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5575779 3.6553774 2.4200896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0301013608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.509817285 A.U. after 15 cycles Convg = 0.8965D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021258863 -0.008956229 0.020981095 2 6 0.015120560 0.022315061 -0.089881384 3 6 0.026196118 0.007149401 0.022153049 4 6 0.010627119 0.005260724 0.011064737 5 6 -0.087175062 -0.009242919 0.030831504 6 6 0.015618156 -0.016040001 0.007502036 7 1 -0.009444996 -0.006461014 0.003323268 8 1 0.013161933 0.006561955 -0.031612232 9 1 -0.029578042 -0.003295143 0.015992932 10 1 0.005817848 0.001575751 0.004765316 11 1 0.006902149 -0.004193179 -0.008403736 12 1 0.005341633 -0.001681704 0.005746843 13 1 -0.010751920 -0.001127490 0.011365261 14 1 -0.004608355 -0.001631403 0.008608505 15 1 0.008706180 0.003672687 -0.003768125 16 1 0.012807817 0.006093504 -0.008669068 ------------------------------------------------------------------- Cartesian Forces: Max 0.089881384 RMS 0.022334579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043986322 RMS 0.018694835 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 --- -0.18762 -0.04292 -0.01697 0.00617 0.01195 Eigenvalues --- 0.01637 0.02049 0.02235 0.02300 0.02405 Eigenvalues --- 0.02601 0.02740 0.02821 0.03136 0.03531 Eigenvalues --- 0.05731 0.05887 0.06043 0.06190 0.06513 Eigenvalues --- 0.07127 0.07525 0.07709 0.11898 0.12383 Eigenvalues --- 0.14399 0.15958 0.29284 0.32045 0.33151 Eigenvalues --- 0.34898 0.35053 0.35239 0.35478 0.35637 Eigenvalues --- 0.35850 0.35855 0.35989 0.37092 0.40081 Eigenvalues --- 0.44606 0.838191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.60939 -0.48917 -0.23905 -0.23882 0.21017 R1 A10 A16 A25 D35 1 0.20115 -0.11495 -0.11291 0.11275 -0.11085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 0.20115 -0.00311 -0.18762 2 R2 -0.57400 -0.48917 0.01386 -0.04292 3 R3 0.00387 -0.00354 0.00642 -0.01697 4 R4 0.00273 -0.00405 -0.02475 0.00617 5 R5 -0.05605 -0.23905 -0.00467 0.01195 6 R6 -0.00004 -0.00196 -0.01449 0.01637 7 R7 0.57135 0.60939 0.00120 0.02049 8 R8 -0.00434 0.00104 0.00723 0.02235 9 R9 -0.00330 0.00425 -0.01865 0.02300 10 R10 -0.05257 -0.23882 -0.00098 0.02405 11 R11 -0.00326 0.00406 -0.00196 0.02601 12 R12 -0.00436 0.00117 0.01967 0.02740 13 R13 0.05369 0.21017 -0.00597 0.02821 14 R14 -0.00028 0.00182 0.00280 0.03136 15 R15 0.00278 -0.00432 0.00437 0.03531 16 R16 0.00383 -0.00368 -0.00388 0.05731 17 A1 0.11058 0.09594 -0.00077 0.05887 18 A2 -0.02502 -0.01863 0.00306 0.06043 19 A3 -0.00789 -0.02538 0.00504 0.06190 20 A4 0.03434 -0.02770 -0.01241 0.06513 21 A5 0.00378 0.02923 -0.00001 0.07127 22 A6 -0.01865 0.00931 0.00099 0.07525 23 A7 -0.00347 0.01410 -0.00728 0.07709 24 A8 -0.01023 -0.01544 0.00007 0.11898 25 A9 0.01279 0.00091 0.00188 0.12383 26 A10 -0.10958 -0.11495 -0.00519 0.14399 27 A11 0.04025 0.04548 -0.00271 0.15958 28 A12 0.02599 0.03449 -0.00617 0.29284 29 A13 -0.03425 0.01020 0.00482 0.32045 30 A14 -0.01128 -0.00846 0.01570 0.33151 31 A15 0.03033 -0.00705 -0.00016 0.34898 32 A16 -0.10662 -0.11291 -0.00051 0.35053 33 A17 -0.01062 -0.01071 0.00034 0.35239 34 A18 -0.03405 0.01427 -0.00195 0.35478 35 A19 0.02564 0.03958 -0.00057 0.35637 36 A20 0.03081 0.03577 -0.01427 0.35850 37 A21 0.03041 -0.00890 -0.00123 0.35855 38 A22 -0.00102 0.00839 -0.00660 0.35989 39 A23 0.01104 -0.00558 0.00169 0.37092 40 A24 -0.01027 -0.00338 -0.00302 0.40081 41 A25 0.11243 0.11275 -0.02249 0.44606 42 A26 0.00851 0.02473 0.16564 0.83819 43 A27 0.02801 -0.03458 0.000001000.00000 44 A28 -0.01486 -0.03248 0.000001000.00000 45 A29 -0.01851 -0.01683 0.000001000.00000 46 A30 -0.01978 0.01206 0.000001000.00000 47 D1 0.06451 0.07925 0.000001000.00000 48 D2 0.06620 0.08057 0.000001000.00000 49 D3 0.16908 0.10310 0.000001000.00000 50 D4 0.17078 0.10442 0.000001000.00000 51 D5 -0.00352 -0.00874 0.000001000.00000 52 D6 -0.00183 -0.00742 0.000001000.00000 53 D7 0.00078 0.00182 0.000001000.00000 54 D8 -0.01147 0.00696 0.000001000.00000 55 D9 -0.00328 -0.00092 0.000001000.00000 56 D10 0.00176 0.00369 0.000001000.00000 57 D11 -0.01049 0.00884 0.000001000.00000 58 D12 -0.00230 0.00096 0.000001000.00000 59 D13 0.01061 -0.00715 0.000001000.00000 60 D14 -0.00164 -0.00201 0.000001000.00000 61 D15 0.00655 -0.00989 0.000001000.00000 62 D16 0.07227 0.05706 0.000001000.00000 63 D17 0.17295 0.10772 0.000001000.00000 64 D18 0.00525 -0.00811 0.000001000.00000 65 D19 0.06661 0.05307 0.000001000.00000 66 D20 0.16729 0.10373 0.000001000.00000 67 D21 -0.00042 -0.01209 0.000001000.00000 68 D22 0.00184 -0.00470 0.000001000.00000 69 D23 -0.01219 -0.00611 0.000001000.00000 70 D24 -0.00320 -0.01399 0.000001000.00000 71 D25 0.00287 0.00778 0.000001000.00000 72 D26 -0.01116 0.00637 0.000001000.00000 73 D27 -0.00217 -0.00150 0.000001000.00000 74 D28 0.01484 0.00070 0.000001000.00000 75 D29 0.00081 -0.00071 0.000001000.00000 76 D30 0.00980 -0.00858 0.000001000.00000 77 D31 -0.06978 -0.06127 0.000001000.00000 78 D32 -0.06721 -0.05752 0.000001000.00000 79 D33 -0.00316 0.00784 0.000001000.00000 80 D34 -0.00059 0.01159 0.000001000.00000 81 D35 -0.17219 -0.11085 0.000001000.00000 82 D36 -0.16962 -0.10709 0.000001000.00000 83 D37 -0.06619 -0.07321 0.000001000.00000 84 D38 0.00073 0.01133 0.000001000.00000 85 D39 -0.17262 -0.10505 0.000001000.00000 86 D40 -0.06646 -0.07728 0.000001000.00000 87 D41 0.00046 0.00726 0.000001000.00000 88 D42 -0.17289 -0.10912 0.000001000.00000 RFO step: Lambda0=5.154026442D-05 Lambda=-6.52405305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.08104299 RMS(Int)= 0.00442141 Iteration 2 RMS(Cart)= 0.00524897 RMS(Int)= 0.00175598 Iteration 3 RMS(Cart)= 0.00001860 RMS(Int)= 0.00175593 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00175593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 -0.03123 0.00000 0.02219 0.02114 2.65505 R2 4.51535 0.04399 0.00000 -0.10637 -0.10618 4.40917 R3 2.04789 -0.00741 0.00000 -0.00936 -0.00936 2.03853 R4 2.04372 -0.00787 0.00000 -0.00809 -0.00809 2.03562 R5 2.68362 -0.03296 0.00000 -0.03731 -0.03599 2.64762 R6 2.05986 -0.02253 0.00000 -0.01202 -0.01202 2.04784 R7 4.55986 0.03255 0.00000 -0.10071 -0.10093 4.45893 R8 2.04699 -0.00596 0.00000 -0.00717 -0.00717 2.03982 R9 2.04304 -0.00594 0.00000 -0.00762 -0.00762 2.03543 R10 2.63420 -0.02548 0.00000 0.01531 0.01409 2.64829 R11 2.04683 -0.00589 0.00000 -0.00790 -0.00790 2.03894 R12 2.04552 -0.00584 0.00000 -0.00683 -0.00683 2.03868 R13 2.62907 -0.03257 0.00000 -0.01933 -0.01830 2.61077 R14 2.04151 -0.01869 0.00000 0.00869 0.00869 2.05020 R15 2.04749 -0.00744 0.00000 -0.00864 -0.00864 2.03884 R16 2.04508 -0.00767 0.00000 -0.00673 -0.00673 2.03835 A1 1.53534 0.02624 0.00000 0.11644 0.11729 1.65263 A2 2.10912 -0.00071 0.00000 0.03037 0.03197 2.14109 A3 2.09491 -0.00400 0.00000 -0.04917 -0.04979 2.04512 A4 1.75784 0.00394 0.00000 -0.04894 -0.05286 1.70498 A5 1.72537 -0.02742 0.00000 -0.03591 -0.03289 1.69248 A6 2.02686 0.00341 0.00000 0.00664 0.00506 2.03192 A7 1.98358 0.04040 0.00000 -0.04382 -0.04618 1.93740 A8 2.10952 -0.02049 0.00000 0.05960 0.05505 2.16457 A9 2.15983 -0.02345 0.00000 -0.04522 -0.04562 2.11421 A10 1.57377 0.02644 0.00000 0.01555 0.02009 1.59386 A11 2.10452 -0.00384 0.00000 0.00910 0.00744 2.11195 A12 2.03945 -0.00352 0.00000 0.02457 0.02426 2.06370 A13 1.83665 0.00212 0.00000 -0.03060 -0.03203 1.80462 A14 1.87066 -0.03157 0.00000 -0.06289 -0.06491 1.80575 A15 1.96190 0.00807 0.00000 0.01422 0.01227 1.97417 A16 1.44128 0.02852 0.00000 0.10140 0.10230 1.54359 A17 1.95252 -0.03061 0.00000 -0.06507 -0.06417 1.88834 A18 1.84405 0.00016 0.00000 -0.04408 -0.04670 1.79735 A19 2.06535 -0.00577 0.00000 -0.03198 -0.03079 2.03456 A20 2.11525 -0.00421 0.00000 0.00652 0.00813 2.12337 A21 1.95294 0.00992 0.00000 0.02827 0.02599 1.97893 A22 2.06466 0.04068 0.00000 -0.04855 -0.04967 2.01499 A23 2.07056 -0.01991 0.00000 0.06957 0.06674 2.13731 A24 2.13269 -0.02309 0.00000 -0.03737 -0.03792 2.09478 A25 1.49552 0.02478 0.00000 0.00373 0.00800 1.50351 A26 1.81544 -0.02776 0.00000 -0.03462 -0.03614 1.77930 A27 1.71873 0.00542 0.00000 0.02054 0.01950 1.73823 A28 2.04985 -0.00058 0.00000 0.02729 0.02774 2.07759 A29 2.15031 -0.00432 0.00000 -0.02397 -0.02536 2.12495 A30 2.02793 0.00341 0.00000 -0.00064 -0.00010 2.02782 D1 1.60800 -0.03857 0.00000 -0.08840 -0.08956 1.51844 D2 -1.28128 -0.02111 0.00000 0.03981 0.04144 -1.23984 D3 -2.90758 -0.01824 0.00000 -0.07295 -0.07268 -2.98026 D4 0.48633 -0.00077 0.00000 0.05525 0.05831 0.54465 D5 -0.12089 -0.02184 0.00000 -0.11161 -0.11145 -0.23234 D6 -3.01017 -0.00438 0.00000 0.01660 0.01955 -2.99062 D7 -0.07320 0.00410 0.00000 0.05705 0.05836 -0.01485 D8 -2.11930 -0.00008 0.00000 0.02951 0.02960 -2.08970 D9 2.07278 0.00296 0.00000 0.03343 0.03413 2.10691 D10 -2.18550 -0.00070 0.00000 0.00639 0.00827 -2.17723 D11 2.05159 -0.00488 0.00000 -0.02116 -0.02049 2.03110 D12 -0.03951 -0.00184 0.00000 -0.01724 -0.01596 -0.05547 D13 2.02267 0.00288 0.00000 0.02404 0.02452 2.04719 D14 -0.02343 -0.00131 0.00000 -0.00350 -0.00424 -0.02767 D15 -2.11453 0.00174 0.00000 0.00042 0.00029 -2.11424 D16 -1.60959 0.03919 0.00000 0.11060 0.10868 -1.50090 D17 2.79083 0.02100 0.00000 0.13520 0.13242 2.92326 D18 0.30026 0.01693 0.00000 0.05202 0.05000 0.35027 D19 1.27134 0.02203 0.00000 -0.00448 -0.00123 1.27012 D20 -0.61142 0.00384 0.00000 0.02012 0.02251 -0.58891 D21 -3.10199 -0.00023 0.00000 -0.06306 -0.05991 3.12128 D22 0.02176 -0.00141 0.00000 0.03926 0.04067 0.06243 D23 2.07449 0.00141 0.00000 0.03966 0.03909 2.11358 D24 -2.07951 -0.00413 0.00000 0.00788 0.00951 -2.07000 D25 2.14889 0.00344 0.00000 0.04854 0.04905 2.19794 D26 -2.08157 0.00627 0.00000 0.04895 0.04747 -2.03410 D27 0.04761 0.00072 0.00000 0.01716 0.01789 0.06551 D28 -2.04252 -0.00166 0.00000 0.01839 0.01953 -2.02299 D29 0.01021 0.00117 0.00000 0.01880 0.01795 0.02816 D30 2.13939 -0.00438 0.00000 -0.01299 -0.01162 2.12776 D31 1.72413 -0.03638 0.00000 -0.09323 -0.09330 1.63084 D32 -1.23475 -0.02023 0.00000 0.00763 0.00993 -1.22482 D33 -0.21126 -0.01621 0.00000 -0.07054 -0.07097 -0.28223 D34 3.11304 -0.00006 0.00000 0.03033 0.03225 -3.13789 D35 -2.74663 -0.01938 0.00000 -0.08469 -0.08512 -2.83175 D36 0.57767 -0.00323 0.00000 0.01617 0.01811 0.59578 D37 -1.73363 0.03962 0.00000 0.10796 0.10635 -1.62728 D38 0.07390 0.02107 0.00000 0.07215 0.07086 0.14475 D39 2.85111 0.01706 0.00000 0.08118 0.07864 2.92976 D40 1.21838 0.02354 0.00000 0.01502 0.01748 1.23585 D41 3.02591 0.00500 0.00000 -0.02080 -0.01802 3.00789 D42 -0.48006 0.00099 0.00000 -0.01177 -0.01023 -0.49029 Item Value Threshold Converged? Maximum Force 0.043986 0.000450 NO RMS Force 0.018695 0.000300 NO Maximum Displacement 0.247935 0.001800 NO RMS Displacement 0.080657 0.001200 NO Predicted change in Energy=-2.986353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733560 2.672391 -0.010830 2 6 0 1.420035 1.467532 0.215156 3 6 0 0.947177 0.454175 -0.628933 4 6 0 -0.774300 -0.084764 0.892123 5 6 0 -0.350806 0.985558 1.691512 6 6 0 -1.001016 2.184521 1.471465 7 1 0 1.040046 3.608600 0.428794 8 1 0 1.945933 1.232299 1.133003 9 1 0 0.585561 0.968392 2.239207 10 1 0 -1.861865 2.201779 0.821320 11 1 0 -0.898906 3.018167 2.148292 12 1 0 0.130699 2.735617 -0.901298 13 1 0 1.485166 -0.475328 -0.737363 14 1 0 0.413970 0.740478 -1.519927 15 1 0 -1.720053 0.034937 0.386775 16 1 0 -0.555037 -1.108206 1.153566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404992 0.000000 3 C 2.312611 1.401062 0.000000 4 C 3.269689 2.771825 2.359565 0.000000 5 C 2.630441 2.355378 2.711382 1.401413 0.000000 6 C 2.333231 2.820262 3.346823 2.353017 1.381559 7 H 1.078745 2.184996 3.328335 4.140950 3.226341 8 H 2.202741 1.083673 2.169657 3.031888 2.376515 9 H 2.826337 2.245500 2.936224 2.184718 1.084918 10 H 2.765896 3.417224 3.612211 2.533000 2.125965 11 H 2.728793 3.393961 4.206549 3.349876 2.154196 12 H 1.077206 2.125299 2.438401 3.462648 3.164999 13 H 3.316760 2.164772 1.079428 2.812997 3.377042 14 H 2.472206 2.133375 1.077102 2.812649 3.310330 15 H 3.624151 3.455711 2.884708 1.078960 2.116804 16 H 4.160435 3.378751 2.806240 1.078825 2.171392 6 7 8 9 10 6 C 0.000000 7 H 2.698351 0.000000 8 H 3.115412 2.638816 0.000000 9 H 2.141407 3.233397 1.773117 0.000000 10 H 1.078910 3.248740 3.941619 3.085699 0.000000 11 H 1.078651 2.657973 3.509023 2.532486 1.831567 12 H 2.685980 1.832527 3.113426 3.632183 2.687509 13 H 4.258500 4.270424 2.574212 3.428350 4.560593 14 H 3.610523 3.523579 3.102715 3.769944 3.577187 15 H 2.512823 4.515638 3.928102 3.101403 2.214530 16 H 3.337965 5.031685 3.425382 2.606116 3.574100 11 12 13 14 15 11 H 0.000000 12 H 3.231086 0.000000 13 H 5.120089 3.488786 0.000000 14 H 4.513019 2.107968 1.799458 0.000000 15 H 3.560462 3.518251 3.434747 2.947432 0.000000 16 H 4.258483 4.412220 2.852820 3.391780 1.803332 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 -0.963322 1.285444 0.240416 2 6 0 -1.224544 0.145886 -0.538796 3 6 0 -1.322020 -0.999069 0.262796 4 6 0 1.014739 -1.317498 0.187241 5 6 0 1.115265 -0.124472 -0.541141 6 6 0 1.353489 1.010905 0.209109 7 1 0 -0.995543 2.285891 -0.161777 8 1 0 -1.004597 0.071735 -1.597319 9 1 0 0.764961 -0.035530 -1.564090 10 1 0 1.580266 0.906928 1.258779 11 1 0 1.638975 1.944618 -0.249329 12 1 0 -1.091574 1.192856 1.305945 13 1 0 -1.713370 -1.923676 -0.133577 14 1 0 -1.523712 -0.870330 1.312985 15 1 0 1.390193 -1.298609 1.198593 16 1 0 1.112763 -2.281053 -0.287962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6258405 3.6588919 2.4650605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8352485918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.534717661 A.U. after 15 cycles Convg = 0.5999D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024791598 -0.007023020 0.023200841 2 6 -0.013381338 0.023695388 -0.069333702 3 6 0.021132520 -0.009081282 0.018582557 4 6 0.018305860 0.002833320 0.016818696 5 6 -0.069052494 -0.011682085 0.005066923 6 6 0.020771765 -0.001038767 0.009462736 7 1 -0.004296022 -0.004860980 0.002646397 8 1 0.010239235 0.009684439 -0.021373967 9 1 -0.024994285 -0.006905214 0.008365431 10 1 0.003022613 0.000317436 0.004024808 11 1 0.005124944 -0.000668678 -0.006534394 12 1 0.003165485 0.002947393 0.003757408 13 1 -0.007660929 -0.001787935 0.008804574 14 1 -0.002846864 -0.001218470 0.005819341 15 1 0.005894397 0.000506096 -0.003566098 16 1 0.009783514 0.004282358 -0.005741553 ------------------------------------------------------------------- Cartesian Forces: Max 0.069333702 RMS 0.018059495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043793495 RMS 0.014477001 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 --- -0.18735 -0.02512 -0.00229 0.00839 0.01349 Eigenvalues --- 0.02042 0.02060 0.02232 0.02349 0.02459 Eigenvalues --- 0.02599 0.02640 0.02855 0.03326 0.04335 Eigenvalues --- 0.05701 0.05954 0.06034 0.06292 0.06537 Eigenvalues --- 0.07065 0.07519 0.07856 0.11318 0.12180 Eigenvalues --- 0.14301 0.17680 0.29141 0.32072 0.33120 Eigenvalues --- 0.34900 0.35053 0.35238 0.35480 0.35641 Eigenvalues --- 0.35844 0.35857 0.35987 0.37209 0.40051 Eigenvalues --- 0.44997 0.837881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61325 -0.48922 -0.24172 -0.23706 0.20895 R1 A16 D35 D36 A10 1 0.20233 -0.11428 -0.11078 -0.10774 -0.10771 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05681 0.20233 -0.00289 -0.18735 2 R2 -0.57207 -0.48922 0.00592 -0.02512 3 R3 0.00393 -0.00346 -0.04039 -0.00229 4 R4 0.00283 -0.00397 0.00795 0.00839 5 R5 -0.05437 -0.23706 -0.00844 0.01349 6 R6 -0.00009 -0.00177 0.00179 0.02042 7 R7 0.56969 0.61325 -0.01263 0.02060 8 R8 -0.00425 0.00108 0.00172 0.02232 9 R9 -0.00319 0.00432 0.00337 0.02349 10 R10 -0.05478 -0.24172 -0.00138 0.02459 11 R11 -0.00317 0.00412 0.00016 0.02599 12 R12 -0.00426 0.00121 -0.00948 0.02640 13 R13 0.05136 0.20895 0.00487 0.02855 14 R14 -0.00008 0.00139 0.00324 0.03326 15 R15 0.00285 -0.00426 -0.00416 0.04335 16 R16 0.00393 -0.00366 -0.00293 0.05701 17 A1 0.11252 0.09108 -0.00022 0.05954 18 A2 -0.02877 -0.01934 0.00352 0.06034 19 A3 -0.01138 -0.02684 -0.00017 0.06292 20 A4 0.02912 -0.02649 -0.00911 0.06537 21 A5 0.00971 0.03451 0.00004 0.07065 22 A6 -0.01861 0.00812 -0.00049 0.07519 23 A7 0.00000 0.01783 -0.00608 0.07856 24 A8 -0.01251 -0.01896 0.00046 0.11318 25 A9 0.01206 0.00186 0.00024 0.12180 26 A10 -0.10534 -0.10771 -0.00383 0.14301 27 A11 0.03685 0.04208 0.00907 0.17680 28 A12 0.01962 0.02687 -0.00454 0.29141 29 A13 -0.03495 0.00854 0.00176 0.32072 30 A14 -0.01189 -0.00777 0.01360 0.33120 31 A15 0.02679 -0.00860 -0.00090 0.34900 32 A16 -0.10868 -0.11428 -0.00083 0.35053 33 A17 -0.01420 -0.01369 -0.00011 0.35238 34 A18 -0.03124 0.01567 -0.00287 0.35480 35 A19 0.02566 0.04014 -0.00226 0.35641 36 A20 0.03305 0.03447 -0.00866 0.35844 37 A21 0.02895 -0.00867 -0.00287 0.35857 38 A22 -0.00200 0.01007 -0.00410 0.35987 39 A23 0.01319 -0.00753 -0.00723 0.37209 40 A24 -0.01182 -0.00323 -0.00006 0.40051 41 A25 0.10628 0.10424 -0.00609 0.44997 42 A26 0.01045 0.02650 0.12515 0.83788 43 A27 0.03195 -0.03084 0.000001000.00000 44 A28 -0.01115 -0.03016 0.000001000.00000 45 A29 -0.02054 -0.01647 0.000001000.00000 46 A30 -0.02010 0.01096 0.000001000.00000 47 D1 0.06898 0.08027 0.000001000.00000 48 D2 0.06707 0.07683 0.000001000.00000 49 D3 0.17361 0.10533 0.000001000.00000 50 D4 0.17171 0.10189 0.000001000.00000 51 D5 -0.00045 -0.00314 0.000001000.00000 52 D6 -0.00236 -0.00658 0.000001000.00000 53 D7 0.00099 -0.00256 0.000001000.00000 54 D8 -0.00974 0.00592 0.000001000.00000 55 D9 -0.00237 -0.00367 0.000001000.00000 56 D10 0.00052 0.00248 0.000001000.00000 57 D11 -0.01022 0.01096 0.000001000.00000 58 D12 -0.00284 0.00137 0.000001000.00000 59 D13 0.01147 -0.00784 0.000001000.00000 60 D14 0.00073 0.00064 0.000001000.00000 61 D15 0.00811 -0.00895 0.000001000.00000 62 D16 0.07246 0.05551 0.000001000.00000 63 D17 0.17314 0.10514 0.000001000.00000 64 D18 0.00273 -0.00954 0.000001000.00000 65 D19 0.06819 0.05341 0.000001000.00000 66 D20 0.16887 0.10305 0.000001000.00000 67 D21 -0.00155 -0.01164 0.000001000.00000 68 D22 0.00091 -0.00660 0.000001000.00000 69 D23 -0.01257 -0.00663 0.000001000.00000 70 D24 -0.00195 -0.01479 0.000001000.00000 71 D25 0.00189 0.00688 0.000001000.00000 72 D26 -0.01160 0.00686 0.000001000.00000 73 D27 -0.00097 -0.00131 0.000001000.00000 74 D28 0.01275 -0.00229 0.000001000.00000 75 D29 -0.00073 -0.00231 0.000001000.00000 76 D30 0.00989 -0.01048 0.000001000.00000 77 D31 -0.07365 -0.06182 0.000001000.00000 78 D32 -0.06906 -0.05878 0.000001000.00000 79 D33 -0.00481 0.00719 0.000001000.00000 80 D34 -0.00022 0.01023 0.000001000.00000 81 D35 -0.17471 -0.11078 0.000001000.00000 82 D36 -0.17012 -0.10774 0.000001000.00000 83 D37 -0.06956 -0.07628 0.000001000.00000 84 D38 0.00066 0.01034 0.000001000.00000 85 D39 -0.17200 -0.10373 0.000001000.00000 86 D40 -0.06967 -0.08007 0.000001000.00000 87 D41 0.00055 0.00655 0.000001000.00000 88 D42 -0.17212 -0.10751 0.000001000.00000 RFO step: Lambda0=4.445428773D-05 Lambda=-5.69507518D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.07250975 RMS(Int)= 0.00261230 Iteration 2 RMS(Cart)= 0.00284828 RMS(Int)= 0.00148718 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00148718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65505 -0.02390 0.00000 -0.00487 -0.00532 2.64973 R2 4.40917 0.02628 0.00000 -0.10440 -0.10518 4.30399 R3 2.03853 -0.00436 0.00000 -0.00507 -0.00507 2.03346 R4 2.03562 -0.00470 0.00000 -0.00676 -0.00676 2.02886 R5 2.64762 -0.01571 0.00000 0.01958 0.02012 2.66774 R6 2.04784 -0.01524 0.00000 0.00404 0.00404 2.05188 R7 4.45893 0.01722 0.00000 -0.10831 -0.10753 4.35141 R8 2.03982 -0.00316 0.00000 -0.00611 -0.00611 2.03372 R9 2.03543 -0.00373 0.00000 -0.00748 -0.00748 2.02795 R10 2.64829 -0.01969 0.00000 -0.04504 -0.04549 2.60280 R11 2.03894 -0.00344 0.00000 -0.00463 -0.00463 2.03431 R12 2.03868 -0.00347 0.00000 -0.00637 -0.00637 2.03231 R13 2.61077 -0.01560 0.00000 0.00045 0.00078 2.61155 R14 2.05020 -0.01724 0.00000 -0.01189 -0.01189 2.03831 R15 2.03884 -0.00483 0.00000 -0.00462 -0.00462 2.03422 R16 2.03835 -0.00413 0.00000 -0.00726 -0.00726 2.03109 A1 1.65263 0.01519 0.00000 0.05789 0.05741 1.71004 A2 2.14109 -0.00271 0.00000 -0.01747 -0.01718 2.12391 A3 2.04512 0.00092 0.00000 0.02343 0.02375 2.06887 A4 1.70498 0.00622 0.00000 0.00185 0.00271 1.70769 A5 1.69248 -0.02000 0.00000 -0.06133 -0.06201 1.63047 A6 2.03192 0.00077 0.00000 -0.00660 -0.00710 2.02481 A7 1.93740 0.04370 0.00000 0.00121 -0.00230 1.93510 A8 2.16457 -0.02431 0.00000 -0.05097 -0.05028 2.11430 A9 2.11421 -0.02213 0.00000 0.01644 0.01489 2.12910 A10 1.59386 0.01850 0.00000 0.11702 0.11733 1.71119 A11 2.11195 -0.00061 0.00000 0.02095 0.02341 2.13537 A12 2.06370 -0.00326 0.00000 -0.01022 -0.00729 2.05642 A13 1.80462 -0.00021 0.00000 -0.07680 -0.07971 1.72490 A14 1.80575 -0.02174 0.00000 -0.09435 -0.09481 1.71094 A15 1.97417 0.00501 0.00000 0.01591 0.00957 1.98373 A16 1.54359 0.01966 0.00000 -0.03483 -0.03592 1.50767 A17 1.88834 -0.02393 0.00000 -0.01981 -0.01778 1.87056 A18 1.79735 0.00143 0.00000 -0.03281 -0.03373 1.76362 A19 2.03456 -0.00005 0.00000 0.03964 0.03900 2.07355 A20 2.12337 -0.00480 0.00000 -0.00496 -0.00690 2.11648 A21 1.97893 0.00560 0.00000 0.01465 0.01321 1.99214 A22 2.01499 0.04379 0.00000 0.09166 0.09382 2.10880 A23 2.13731 -0.02460 0.00000 -0.08194 -0.08337 2.05394 A24 2.09478 -0.02137 0.00000 -0.01120 -0.01162 2.08315 A25 1.50351 0.02014 0.00000 0.02376 0.02417 1.52768 A26 1.77930 -0.01978 0.00000 0.02024 0.01938 1.79868 A27 1.73823 0.00208 0.00000 -0.04134 -0.04036 1.69787 A28 2.07759 -0.00195 0.00000 -0.02165 -0.02127 2.05632 A29 2.12495 -0.00155 0.00000 0.01584 0.01531 2.14025 A30 2.02782 0.00237 0.00000 0.00503 0.00517 2.03300 D1 1.51844 -0.02996 0.00000 -0.11984 -0.11939 1.39904 D2 -1.23984 -0.01933 0.00000 -0.03414 -0.03543 -1.27527 D3 -2.98026 -0.01280 0.00000 -0.08247 -0.08198 -3.06224 D4 0.54465 -0.00217 0.00000 0.00323 0.00198 0.54663 D5 -0.23234 -0.01552 0.00000 -0.08527 -0.08469 -0.31703 D6 -2.99062 -0.00489 0.00000 0.00044 -0.00073 -2.99134 D7 -0.01485 0.00018 0.00000 -0.07159 -0.06918 -0.08402 D8 -2.08970 -0.00115 0.00000 -0.05511 -0.05383 -2.14354 D9 2.10691 0.00182 0.00000 -0.05282 -0.05142 2.05549 D10 -2.17723 -0.00153 0.00000 -0.06661 -0.06571 -2.24293 D11 2.03110 -0.00286 0.00000 -0.05012 -0.05036 1.98074 D12 -0.05547 0.00012 0.00000 -0.04784 -0.04795 -0.10342 D13 2.04719 0.00072 0.00000 -0.04685 -0.04644 2.00074 D14 -0.02767 -0.00061 0.00000 -0.03036 -0.03110 -0.05877 D15 -2.11424 0.00237 0.00000 -0.02808 -0.02868 -2.14293 D16 -1.50090 0.02620 0.00000 0.10418 0.10483 -1.39607 D17 2.92326 0.01485 0.00000 0.11673 0.11655 3.03980 D18 0.35027 0.01110 0.00000 0.06013 0.06075 0.41102 D19 1.27012 0.01478 0.00000 0.00439 0.00351 1.27363 D20 -0.58891 0.00343 0.00000 0.01693 0.01523 -0.57368 D21 3.12128 -0.00033 0.00000 -0.03966 -0.04057 3.08072 D22 0.06243 -0.00417 0.00000 0.00906 0.00857 0.07100 D23 2.11358 -0.00058 0.00000 0.03595 0.03551 2.14908 D24 -2.07000 -0.00440 0.00000 0.02677 0.02627 -2.04373 D25 2.19794 0.00064 0.00000 0.05194 0.04891 2.24685 D26 -2.03410 0.00423 0.00000 0.07883 0.07584 -1.95826 D27 0.06551 0.00041 0.00000 0.06965 0.06661 0.13211 D28 -2.02299 -0.00258 0.00000 0.00126 0.00421 -2.01878 D29 0.02816 0.00101 0.00000 0.02816 0.03115 0.05930 D30 2.12776 -0.00281 0.00000 0.01897 0.02191 2.14967 D31 1.63084 -0.02868 0.00000 -0.00782 -0.00678 1.62406 D32 -1.22482 -0.01750 0.00000 -0.00226 -0.00089 -1.22571 D33 -0.28223 -0.01193 0.00000 0.02677 0.02775 -0.25448 D34 -3.13789 -0.00075 0.00000 0.03232 0.03364 -3.10425 D35 -2.83175 -0.01524 0.00000 -0.06916 -0.06923 -2.90098 D36 0.59578 -0.00406 0.00000 -0.06361 -0.06334 0.53244 D37 -1.62728 0.02756 0.00000 -0.00662 -0.00484 -1.63212 D38 0.14475 0.01597 0.00000 0.02872 0.02899 0.17375 D39 2.92976 0.01276 0.00000 0.02693 0.02719 2.95695 D40 1.23585 0.01575 0.00000 -0.02507 -0.02302 1.21283 D41 3.00789 0.00415 0.00000 0.01027 0.01081 3.01870 D42 -0.49029 0.00094 0.00000 0.00848 0.00902 -0.48128 Item Value Threshold Converged? Maximum Force 0.043793 0.000450 NO RMS Force 0.014477 0.000300 NO Maximum Displacement 0.204771 0.001800 NO RMS Displacement 0.072530 0.001200 NO Predicted change in Energy=-2.315359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729202 2.686529 0.012192 2 6 0 1.473625 1.512434 0.195031 3 6 0 0.931324 0.450262 -0.560364 4 6 0 -0.788146 -0.112991 0.863867 5 6 0 -0.394735 0.965514 1.624870 6 6 0 -0.974168 2.207354 1.446160 7 1 0 1.031532 3.621596 0.450545 8 1 0 2.036127 1.340629 1.107752 9 1 0 0.542242 0.890382 2.153892 10 1 0 -1.845878 2.269206 0.817614 11 1 0 -0.814234 3.024657 2.125605 12 1 0 0.078890 2.754139 -0.839394 13 1 0 1.410542 -0.510903 -0.629003 14 1 0 0.338764 0.698407 -1.419978 15 1 0 -1.702943 -0.044269 0.300574 16 1 0 -0.511983 -1.116799 1.133498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402175 0.000000 3 C 2.317231 1.411708 0.000000 4 C 3.296211 2.864429 2.302665 0.000000 5 C 2.612634 2.415435 2.607520 1.377342 0.000000 6 C 2.277574 2.835476 3.277866 2.399514 1.381971 7 H 1.076061 2.170092 3.330065 4.174829 3.235436 8 H 2.172498 1.085810 2.189967 3.185751 2.513406 9 H 2.801424 2.256448 2.777098 2.107333 1.078626 10 H 2.730183 3.461129 3.594472 2.606875 2.111182 11 H 2.638757 3.353838 4.109612 3.381937 2.160274 12 H 1.073627 2.134749 2.472317 3.445764 3.081574 13 H 3.331505 2.185613 1.076197 2.687234 3.243266 14 H 2.481165 2.135135 1.073144 2.672871 3.143320 15 H 3.668208 3.539074 2.815162 1.076511 2.117741 16 H 4.154897 3.425817 2.721761 1.075452 2.142713 6 7 8 9 10 6 C 0.000000 7 H 2.648426 0.000000 8 H 3.150810 2.577584 0.000000 9 H 2.129506 3.255814 1.878516 0.000000 10 H 1.076464 3.200497 4.002048 3.064295 0.000000 11 H 1.074806 2.563008 3.463600 2.529023 1.829162 12 H 2.575201 1.823170 3.101638 3.556409 2.585647 13 H 4.169180 4.287962 2.614545 3.234509 4.519511 14 H 3.495061 3.538900 3.111737 3.584801 3.499555 15 H 2.629312 4.575850 4.068184 3.057648 2.374852 16 H 3.370662 5.030034 3.540124 2.486235 3.652955 11 12 13 14 15 11 H 0.000000 12 H 3.108386 0.000000 13 H 5.003766 3.532430 0.000000 14 H 4.394542 2.151894 1.799105 0.000000 15 H 3.679517 3.507926 3.282629 2.771359 0.000000 16 H 4.269343 4.384700 2.677615 3.246379 1.806231 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 -1.169000 1.091834 0.267350 2 6 0 -1.311518 -0.070589 -0.503725 3 6 0 -1.032123 -1.221350 0.264784 4 6 0 1.266327 -1.126987 0.162375 5 6 0 1.100326 0.060571 -0.515282 6 6 0 1.099279 1.266703 0.159321 7 1 0 -1.410124 2.064060 -0.125770 8 1 0 -1.173459 -0.050552 -1.580537 9 1 0 0.702850 0.014600 -1.516948 10 1 0 1.393052 1.263325 1.194917 11 1 0 1.138914 2.213937 -0.347025 12 1 0 -1.175386 1.001672 1.337165 13 1 0 -1.173755 -2.217374 -0.117414 14 1 0 -1.137755 -1.149882 1.330323 15 1 0 1.628830 -1.099716 1.175648 16 1 0 1.487085 -2.041167 -0.359294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769071 3.7622785 2.4700011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6023493221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.552900209 A.U. after 15 cycles Convg = 0.4755D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019428660 -0.002237070 0.021120101 2 6 -0.025262743 0.007250547 -0.054118499 3 6 0.024641683 -0.003023605 0.018335477 4 6 0.010947286 0.002797090 0.002268077 5 6 -0.049826625 -0.003986144 0.019831091 6 6 0.018359922 -0.007511564 -0.002134569 7 1 -0.002827361 -0.002247849 0.001756652 8 1 0.008300529 0.005135403 -0.020688460 9 1 -0.017996089 -0.002413509 0.011953068 10 1 0.000304624 0.001941432 0.002400551 11 1 0.003805254 -0.001924540 -0.002375502 12 1 0.003574341 0.001853494 -0.000226881 13 1 -0.002252095 0.000198979 0.006288820 14 1 -0.001676293 -0.000011279 0.001991526 15 1 0.002681109 0.001421470 -0.002366797 16 1 0.007797798 0.002757145 -0.004034654 ------------------------------------------------------------------- Cartesian Forces: Max 0.054118499 RMS 0.014459732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029648794 RMS 0.010682105 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 --- -0.18744 -0.01307 0.00804 0.01245 0.01481 Eigenvalues --- 0.02035 0.02141 0.02261 0.02364 0.02491 Eigenvalues --- 0.02574 0.02823 0.03029 0.03790 0.05109 Eigenvalues --- 0.05680 0.05974 0.06024 0.06348 0.06838 Eigenvalues --- 0.07336 0.07665 0.07921 0.11027 0.12246 Eigenvalues --- 0.14330 0.17842 0.29023 0.32122 0.33061 Eigenvalues --- 0.34902 0.35054 0.35239 0.35488 0.35647 Eigenvalues --- 0.35854 0.35874 0.36000 0.37406 0.40155 Eigenvalues --- 0.44936 0.840161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61530 -0.49633 -0.24090 -0.23836 0.21140 R1 A16 D35 D17 D36 1 0.20064 -0.11074 -0.10959 0.10817 -0.10782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05605 0.20064 -0.00036 -0.18744 2 R2 -0.57356 -0.49633 -0.02082 -0.01307 3 R3 0.00408 -0.00346 0.00332 0.00804 4 R4 0.00299 -0.00404 -0.01347 0.01245 5 R5 -0.05689 -0.23836 -0.01269 0.01481 6 R6 -0.00001 -0.00162 0.00192 0.02035 7 R7 0.57326 0.61530 0.01029 0.02141 8 R8 -0.00411 0.00103 0.00591 0.02261 9 R9 -0.00303 0.00423 -0.00266 0.02364 10 R10 -0.05217 -0.24090 -0.00031 0.02491 11 R11 -0.00302 0.00412 -0.00299 0.02574 12 R12 -0.00411 0.00115 -0.00072 0.02823 13 R13 0.05307 0.21140 0.01232 0.03029 14 R14 -0.00001 0.00125 -0.01061 0.03790 15 R15 0.00300 -0.00423 0.00598 0.05109 16 R16 0.00408 -0.00374 0.00237 0.05680 17 A1 0.10942 0.08738 0.00068 0.05974 18 A2 -0.03301 -0.02042 0.00265 0.06024 19 A3 -0.00839 -0.02461 -0.00223 0.06348 20 A4 0.03466 -0.02009 0.00586 0.06838 21 A5 0.00692 0.02998 0.00349 0.07336 22 A6 -0.01759 0.00733 -0.00191 0.07665 23 A7 -0.00019 0.01606 -0.00720 0.07921 24 A8 -0.01061 -0.01799 0.00019 0.11027 25 A9 0.01060 0.00145 0.00114 0.12246 26 A10 -0.11008 -0.10619 -0.00533 0.14330 27 A11 0.03725 0.04002 0.00146 0.17842 28 A12 0.01661 0.02438 -0.00321 0.29023 29 A13 -0.03352 0.00587 0.00380 0.32122 30 A14 -0.00746 -0.00760 0.00906 0.33061 31 A15 0.02183 -0.01002 0.00002 0.34902 32 A16 -0.10674 -0.11074 0.00011 0.35054 33 A17 -0.00993 -0.00838 -0.00059 0.35239 34 A18 -0.03441 0.01035 -0.00023 0.35488 35 A19 0.02108 0.03530 -0.00014 0.35647 36 A20 0.02544 0.02941 -0.00207 0.35854 37 A21 0.02565 -0.01062 -0.00338 0.35874 38 A22 0.00003 0.01184 -0.00209 0.36000 39 A23 0.01150 -0.00975 0.00058 0.37406 40 A24 -0.01150 -0.00242 0.00454 0.40155 41 A25 0.10823 0.10574 -0.00589 0.44936 42 A26 0.01035 0.02554 0.09197 0.84016 43 A27 0.03166 -0.02986 0.000001000.00000 44 A28 -0.01444 -0.03311 0.000001000.00000 45 A29 -0.01837 -0.01434 0.000001000.00000 46 A30 -0.02003 0.01137 0.000001000.00000 47 D1 0.06633 0.07186 0.000001000.00000 48 D2 0.06346 0.07153 0.000001000.00000 49 D3 0.17207 0.10013 0.000001000.00000 50 D4 0.16920 0.09979 0.000001000.00000 51 D5 -0.00222 -0.00727 0.000001000.00000 52 D6 -0.00508 -0.00760 0.000001000.00000 53 D7 0.00245 -0.00236 0.000001000.00000 54 D8 -0.00940 0.00447 0.000001000.00000 55 D9 -0.00168 -0.00461 0.000001000.00000 56 D10 -0.00049 0.00152 0.000001000.00000 57 D11 -0.01235 0.00835 0.000001000.00000 58 D12 -0.00463 -0.00073 0.000001000.00000 59 D13 0.01141 -0.00873 0.000001000.00000 60 D14 -0.00045 -0.00190 0.000001000.00000 61 D15 0.00727 -0.01098 0.000001000.00000 62 D16 0.06683 0.05428 0.000001000.00000 63 D17 0.17270 0.10817 0.000001000.00000 64 D18 -0.00083 -0.00918 0.000001000.00000 65 D19 0.06308 0.04861 0.000001000.00000 66 D20 0.16895 0.10250 0.000001000.00000 67 D21 -0.00457 -0.01485 0.000001000.00000 68 D22 0.00190 -0.00432 0.000001000.00000 69 D23 -0.01092 -0.00331 0.000001000.00000 70 D24 -0.00225 -0.01374 0.000001000.00000 71 D25 0.00009 0.00889 0.000001000.00000 72 D26 -0.01273 0.00991 0.000001000.00000 73 D27 -0.00405 -0.00052 0.000001000.00000 74 D28 0.01323 -0.00198 0.000001000.00000 75 D29 0.00041 -0.00097 0.000001000.00000 76 D30 0.00908 -0.01140 0.000001000.00000 77 D31 -0.06872 -0.05608 0.000001000.00000 78 D32 -0.06697 -0.05432 0.000001000.00000 79 D33 -0.00018 0.01137 0.000001000.00000 80 D34 0.00157 0.01313 0.000001000.00000 81 D35 -0.17241 -0.10959 0.000001000.00000 82 D36 -0.17065 -0.10782 0.000001000.00000 83 D37 -0.06800 -0.07153 0.000001000.00000 84 D38 0.00015 0.01098 0.000001000.00000 85 D39 -0.17420 -0.10319 0.000001000.00000 86 D40 -0.06597 -0.07447 0.000001000.00000 87 D41 0.00218 0.00804 0.000001000.00000 88 D42 -0.17216 -0.10613 0.000001000.00000 RFO step: Lambda0=6.852140721D-07 Lambda=-4.03459191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.06445199 RMS(Int)= 0.00298679 Iteration 2 RMS(Cart)= 0.00302455 RMS(Int)= 0.00146605 Iteration 3 RMS(Cart)= 0.00001729 RMS(Int)= 0.00146600 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00146600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64973 -0.01570 0.00000 -0.02405 -0.02548 2.62425 R2 4.30399 0.01971 0.00000 -0.12465 -0.12425 4.17974 R3 2.03346 -0.00203 0.00000 -0.00365 -0.00365 2.02981 R4 2.02886 -0.00187 0.00000 0.00074 0.00074 2.02960 R5 2.66774 -0.02089 0.00000 -0.02570 -0.02694 2.64080 R6 2.05188 -0.01390 0.00000 -0.00598 -0.00598 2.04590 R7 4.35141 0.01562 0.00000 -0.13240 -0.13281 4.21859 R8 2.03372 -0.00158 0.00000 -0.00434 -0.00434 2.02938 R9 2.02795 -0.00067 0.00000 0.00076 0.00076 2.02871 R10 2.60280 -0.00721 0.00000 0.01268 0.01386 2.61666 R11 2.03431 -0.00095 0.00000 -0.00542 -0.00542 2.02889 R12 2.03231 -0.00158 0.00000 -0.00166 -0.00166 2.03065 R13 2.61155 -0.01430 0.00000 0.01754 0.01905 2.63060 R14 2.03831 -0.00960 0.00000 0.00963 0.00963 2.04794 R15 2.03422 -0.00154 0.00000 -0.00421 -0.00421 2.03001 R16 2.03109 -0.00240 0.00000 -0.00182 -0.00182 2.02927 A1 1.71004 0.00986 0.00000 -0.03029 -0.03112 1.67892 A2 2.12391 0.00064 0.00000 0.01546 0.01462 2.13854 A3 2.06887 -0.00223 0.00000 -0.01046 -0.00920 2.05967 A4 1.70769 0.00459 0.00000 0.00261 0.00302 1.71071 A5 1.63047 -0.01224 0.00000 0.03428 0.03466 1.66512 A6 2.02481 0.00041 0.00000 -0.00703 -0.00730 2.01751 A7 1.93510 0.02965 0.00000 0.07600 0.07840 2.01350 A8 2.11430 -0.01491 0.00000 -0.04887 -0.05020 2.06410 A9 2.12910 -0.01649 0.00000 -0.02864 -0.02931 2.09979 A10 1.71119 0.01016 0.00000 -0.00536 -0.00581 1.70538 A11 2.13537 -0.00097 0.00000 0.02749 0.02602 2.16139 A12 2.05642 -0.00153 0.00000 -0.00838 -0.00753 2.04889 A13 1.72490 0.00406 0.00000 -0.03715 -0.03599 1.68891 A14 1.71094 -0.01588 0.00000 -0.00661 -0.00708 1.70385 A15 1.98373 0.00273 0.00000 0.00465 0.00402 1.98775 A16 1.50767 0.01555 0.00000 0.08456 0.08812 1.59578 A17 1.87056 -0.01861 0.00000 -0.10146 -0.10364 1.76693 A18 1.76362 0.00126 0.00000 -0.04028 -0.04217 1.72145 A19 2.07355 -0.00025 0.00000 0.02931 0.03057 2.10413 A20 2.11648 -0.00368 0.00000 -0.01832 -0.01701 2.09947 A21 1.99214 0.00428 0.00000 0.01458 0.01040 2.00254 A22 2.10880 0.02517 0.00000 -0.03929 -0.04386 2.06495 A23 2.05394 -0.01195 0.00000 -0.00484 -0.00582 2.04812 A24 2.08315 -0.01496 0.00000 0.01229 0.01067 2.09383 A25 1.52768 0.01401 0.00000 0.10562 0.10951 1.63719 A26 1.79868 -0.01688 0.00000 -0.07649 -0.07780 1.72088 A27 1.69787 0.00530 0.00000 -0.00761 -0.00912 1.68875 A28 2.05632 0.00230 0.00000 0.00982 0.01088 2.06720 A29 2.14025 -0.00486 0.00000 -0.02139 -0.02212 2.11813 A30 2.03300 0.00133 0.00000 0.00261 0.00156 2.03456 D1 1.39904 -0.02096 0.00000 -0.01018 -0.00993 1.38912 D2 -1.27527 -0.01385 0.00000 -0.00222 -0.00155 -1.27682 D3 -3.06224 -0.00856 0.00000 -0.02271 -0.02320 -3.08544 D4 0.54663 -0.00145 0.00000 -0.01476 -0.01482 0.53181 D5 -0.31703 -0.01189 0.00000 -0.03035 -0.03046 -0.34749 D6 -2.99134 -0.00478 0.00000 -0.02239 -0.02209 -3.01343 D7 -0.08402 0.00624 0.00000 0.05316 0.05027 -0.03375 D8 -2.14354 0.00176 0.00000 0.02343 0.02369 -2.11985 D9 2.05549 0.00324 0.00000 0.04445 0.04381 2.09930 D10 -2.24293 0.00182 0.00000 0.04420 0.04218 -2.20075 D11 1.98074 -0.00266 0.00000 0.01447 0.01559 1.99633 D12 -0.10342 -0.00118 0.00000 0.03550 0.03571 -0.06771 D13 2.00074 0.00304 0.00000 0.04468 0.04240 2.04315 D14 -0.05877 -0.00144 0.00000 0.01495 0.01582 -0.04295 D15 -2.14293 0.00004 0.00000 0.03597 0.03593 -2.10699 D16 -1.39607 0.02141 0.00000 0.00585 0.00666 -1.38942 D17 3.03980 0.00965 0.00000 0.04623 0.04704 3.08685 D18 0.41102 0.00838 0.00000 -0.00721 -0.00686 0.40416 D19 1.27363 0.01488 0.00000 -0.00814 -0.00755 1.26608 D20 -0.57368 0.00312 0.00000 0.03224 0.03284 -0.54084 D21 3.08072 0.00185 0.00000 -0.02120 -0.02106 3.05966 D22 0.07100 -0.00418 0.00000 -0.07205 -0.06928 0.00173 D23 2.14908 -0.00134 0.00000 -0.02440 -0.02564 2.12344 D24 -2.04373 -0.00343 0.00000 -0.06765 -0.06532 -2.10905 D25 2.24685 -0.00116 0.00000 -0.05510 -0.05321 2.19364 D26 -1.95826 0.00168 0.00000 -0.00745 -0.00957 -1.96783 D27 0.13211 -0.00041 0.00000 -0.05070 -0.04925 0.08286 D28 -2.01878 -0.00120 0.00000 -0.06043 -0.05843 -2.07720 D29 0.05930 0.00164 0.00000 -0.01278 -0.01479 0.04451 D30 2.14967 -0.00045 0.00000 -0.05603 -0.05447 2.09520 D31 1.62406 -0.02292 0.00000 -0.14949 -0.14733 1.47673 D32 -1.22571 -0.01359 0.00000 -0.03029 -0.02991 -1.25562 D33 -0.25448 -0.01021 0.00000 -0.08345 -0.08312 -0.33760 D34 -3.10425 -0.00088 0.00000 0.03575 0.03430 -3.06995 D35 -2.90098 -0.01220 0.00000 -0.14634 -0.14508 -3.04606 D36 0.53244 -0.00288 0.00000 -0.02714 -0.02766 0.50478 D37 -1.63212 0.02475 0.00000 0.14870 0.14643 -1.48569 D38 0.17375 0.01326 0.00000 0.11901 0.11929 0.29303 D39 2.95695 0.00967 0.00000 0.09093 0.09014 3.04709 D40 1.21283 0.01592 0.00000 0.02452 0.02282 1.23566 D41 3.01870 0.00443 0.00000 -0.00517 -0.00432 3.01438 D42 -0.48128 0.00083 0.00000 -0.03324 -0.03346 -0.51474 Item Value Threshold Converged? Maximum Force 0.029649 0.000450 NO RMS Force 0.010682 0.000300 NO Maximum Displacement 0.239893 0.001800 NO RMS Displacement 0.065310 0.001200 NO Predicted change in Energy=-1.933556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698022 2.709758 0.011150 2 6 0 1.404737 1.523637 0.159940 3 6 0 0.898296 0.431902 -0.550346 4 6 0 -0.750534 -0.102068 0.856699 5 6 0 -0.409771 0.937564 1.705447 6 6 0 -0.918052 2.204835 1.434354 7 1 0 1.014005 3.631067 0.464022 8 1 0 1.959916 1.369167 1.076474 9 1 0 0.502490 0.831912 2.280837 10 1 0 -1.753791 2.288362 0.764615 11 1 0 -0.756563 3.027120 2.105850 12 1 0 0.053718 2.809338 -0.842352 13 1 0 1.364196 -0.535424 -0.572261 14 1 0 0.289957 0.641038 -1.409815 15 1 0 -1.607275 -0.023865 0.214370 16 1 0 -0.449191 -1.108196 1.083877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388692 0.000000 3 C 2.354573 1.397453 0.000000 4 C 3.274085 2.788114 2.232384 0.000000 5 C 2.690449 2.454488 2.656188 1.384676 0.000000 6 C 2.211821 2.735600 3.222025 2.384019 1.392055 7 H 1.074128 2.164809 3.358123 4.147782 3.289868 8 H 2.127081 1.082645 2.156860 3.091823 2.489439 9 H 2.952290 2.406395 2.886567 2.114369 1.083723 10 H 2.599360 3.305561 3.494157 2.594062 2.125137 11 H 2.569884 3.273872 4.065598 3.369307 2.155650 12 H 1.074016 2.117278 2.539839 3.465527 3.195252 13 H 3.363831 2.185748 1.073901 2.588785 3.241081 14 H 2.542687 2.117981 1.073546 2.602290 3.206619 15 H 3.581674 3.386730 2.659023 1.073642 2.140484 16 H 4.128391 3.349217 2.618837 1.074575 2.138466 6 7 8 9 10 6 C 0.000000 7 H 2.590082 0.000000 8 H 3.018132 2.527061 0.000000 9 H 2.149277 3.376053 1.965509 0.000000 10 H 1.074237 3.090940 3.838463 3.083987 0.000000 11 H 1.073842 2.489028 3.344799 2.536685 1.827330 12 H 2.548166 1.817693 3.064242 3.723697 2.474035 13 H 4.091965 4.307687 2.588567 3.279073 4.413938 14 H 3.463241 3.602192 3.082299 3.701691 3.408626 15 H 2.632583 4.504661 3.925381 3.074695 2.381308 16 H 3.364348 4.998578 3.455601 2.470310 3.652466 11 12 13 14 15 11 H 0.000000 12 H 3.065270 0.000000 13 H 4.935749 3.602462 0.000000 14 H 4.375898 2.253740 1.799875 0.000000 15 H 3.689162 3.450014 3.116107 2.584486 0.000000 16 H 4.270801 4.394354 2.521752 3.134431 1.809136 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 -1.331997 0.918411 0.235661 2 6 0 -1.240128 -0.257407 -0.497466 3 6 0 -0.809877 -1.377481 0.218908 4 6 0 1.375527 -0.922199 0.202519 5 6 0 1.162568 0.243907 -0.513144 6 6 0 0.826761 1.397765 0.189467 7 1 0 -1.698153 1.835491 -0.187002 8 1 0 -1.054240 -0.184902 -1.561566 9 1 0 0.883483 0.144367 -1.555573 10 1 0 1.008310 1.423307 1.247943 11 1 0 0.734992 2.346468 -0.305185 12 1 0 -1.395867 0.842347 1.305075 13 1 0 -0.736861 -2.363546 -0.200148 14 1 0 -0.949630 -1.366667 1.283264 15 1 0 1.589588 -0.885959 1.253981 16 1 0 1.721250 -1.808885 -0.296453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487932 3.8780712 2.5082638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6312557805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.568797763 A.U. after 15 cycles Convg = 0.7456D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005358357 -0.004710931 0.012342799 2 6 -0.006711531 0.002185799 -0.037922233 3 6 0.011837360 0.002902779 0.012182171 4 6 0.016554244 0.002026452 0.010104114 5 6 -0.045724294 -0.000925729 -0.001203333 6 6 0.020662255 -0.008959008 0.006889394 7 1 -0.000059658 -0.002327709 0.002023677 8 1 0.010538083 0.002743035 -0.017096143 9 1 -0.018918300 -0.000601949 0.009127058 10 1 -0.001466593 0.000588748 0.002759762 11 1 0.001023726 -0.000642477 -0.001083960 12 1 0.002325871 0.002408951 -0.001179896 13 1 0.001951806 0.001777119 0.005349060 14 1 -0.000866505 -0.000187725 -0.000358013 15 1 -0.000160334 0.002555951 0.000343977 16 1 0.003655512 0.001166696 -0.002278436 ------------------------------------------------------------------- Cartesian Forces: Max 0.045724294 RMS 0.011149006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021198740 RMS 0.008644359 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 --- -0.18726 0.00344 0.00785 0.01180 0.01536 Eigenvalues --- 0.02033 0.02160 0.02264 0.02354 0.02492 Eigenvalues --- 0.02724 0.02835 0.03571 0.04093 0.05180 Eigenvalues --- 0.05658 0.05988 0.06071 0.06399 0.06841 Eigenvalues --- 0.07306 0.07665 0.07962 0.10918 0.11976 Eigenvalues --- 0.14694 0.18324 0.28975 0.32142 0.33013 Eigenvalues --- 0.34902 0.35054 0.35239 0.35490 0.35652 Eigenvalues --- 0.35854 0.35881 0.36005 0.37469 0.40197 Eigenvalues --- 0.44917 0.843121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61173 -0.50593 -0.23957 -0.23945 0.21238 R1 D35 D17 D36 A25 1 0.20003 -0.11501 0.10969 -0.10786 0.10749 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05433 0.20003 0.00256 -0.18726 2 R2 -0.57339 -0.50593 0.01205 0.00344 3 R3 0.00423 -0.00356 0.00499 0.00785 4 R4 0.00315 -0.00395 -0.01660 0.01180 5 R5 -0.05612 -0.23945 -0.00155 0.01536 6 R6 0.00007 -0.00171 0.00159 0.02033 7 R7 0.57666 0.61173 0.00757 0.02160 8 R8 -0.00396 0.00088 0.00209 0.02264 9 R9 -0.00287 0.00426 -0.00162 0.02354 10 R10 -0.05234 -0.23957 0.00005 0.02492 11 R11 -0.00287 0.00385 -0.00028 0.02724 12 R12 -0.00396 0.00113 -0.00088 0.02835 13 R13 0.05503 0.21238 -0.01324 0.03571 14 R14 0.00006 0.00186 0.00651 0.04093 15 R15 0.00314 -0.00439 0.00537 0.05180 16 R16 0.00423 -0.00373 0.00166 0.05658 17 A1 0.10575 0.08268 0.00119 0.05988 18 A2 -0.03122 -0.01948 0.00191 0.06071 19 A3 -0.00982 -0.02529 -0.00214 0.06399 20 A4 0.03607 -0.01767 0.00413 0.06841 21 A5 0.00844 0.03136 0.00284 0.07306 22 A6 -0.01858 0.00686 0.00123 0.07665 23 A7 0.00005 0.01947 -0.00562 0.07962 24 A8 -0.00998 -0.01923 -0.00011 0.10918 25 A9 0.01042 -0.00041 0.00032 0.11976 26 A10 -0.11101 -0.10499 0.00029 0.14694 27 A11 0.03212 0.03835 -0.00533 0.18324 28 A12 0.01508 0.02161 -0.00436 0.28975 29 A13 -0.03132 0.00335 0.00080 0.32142 30 A14 -0.00608 -0.00609 0.00582 0.33013 31 A15 0.01969 -0.01130 -0.00031 0.34902 32 A16 -0.10703 -0.10361 0.00060 0.35054 33 A17 -0.00506 -0.01086 0.00022 0.35239 34 A18 -0.03743 0.00432 0.00084 0.35490 35 A19 0.01529 0.03241 -0.00073 0.35652 36 A20 0.02628 0.02671 -0.00057 0.35854 37 A21 0.02141 -0.01153 -0.00133 0.35881 38 A22 0.00110 0.00912 -0.00068 0.36005 39 A23 0.01084 -0.01005 0.00259 0.37469 40 A24 -0.01116 -0.00170 0.00138 0.40197 41 A25 0.10870 0.10749 -0.00774 0.44917 42 A26 0.00840 0.02124 0.07471 0.84312 43 A27 0.03544 -0.02605 0.000001000.00000 44 A28 -0.01361 -0.03232 0.000001000.00000 45 A29 -0.02526 -0.01674 0.000001000.00000 46 A30 -0.01937 0.00963 0.000001000.00000 47 D1 0.06579 0.06845 0.000001000.00000 48 D2 0.06174 0.06860 0.000001000.00000 49 D3 0.17350 0.09821 0.000001000.00000 50 D4 0.16946 0.09836 0.000001000.00000 51 D5 -0.00092 -0.00868 0.000001000.00000 52 D6 -0.00496 -0.00853 0.000001000.00000 53 D7 0.00076 -0.00105 0.000001000.00000 54 D8 -0.00964 0.00588 0.000001000.00000 55 D9 0.00025 -0.00253 0.000001000.00000 56 D10 -0.00089 0.00296 0.000001000.00000 57 D11 -0.01129 0.00989 0.000001000.00000 58 D12 -0.00141 0.00148 0.000001000.00000 59 D13 0.01004 -0.00739 0.000001000.00000 60 D14 -0.00036 -0.00046 0.000001000.00000 61 D15 0.00952 -0.00887 0.000001000.00000 62 D16 0.06290 0.04957 0.000001000.00000 63 D17 0.17227 0.10969 0.000001000.00000 64 D18 -0.00264 -0.01093 0.000001000.00000 65 D19 0.06099 0.04408 0.000001000.00000 66 D20 0.17036 0.10421 0.000001000.00000 67 D21 -0.00455 -0.01642 0.000001000.00000 68 D22 0.00094 -0.00989 0.000001000.00000 69 D23 -0.01066 -0.00388 0.000001000.00000 70 D24 -0.00078 -0.01773 0.000001000.00000 71 D25 -0.00055 0.00526 0.000001000.00000 72 D26 -0.01216 0.01127 0.000001000.00000 73 D27 -0.00228 -0.00258 0.000001000.00000 74 D28 0.01211 -0.00685 0.000001000.00000 75 D29 0.00050 -0.00085 0.000001000.00000 76 D30 0.01038 -0.01469 0.000001000.00000 77 D31 -0.06567 -0.06160 0.000001000.00000 78 D32 -0.06498 -0.05445 0.000001000.00000 79 D33 0.00341 0.00924 0.000001000.00000 80 D34 0.00410 0.01639 0.000001000.00000 81 D35 -0.16989 -0.11501 0.000001000.00000 82 D36 -0.16920 -0.10786 0.000001000.00000 83 D37 -0.06865 -0.06275 0.000001000.00000 84 D38 0.00023 0.01684 0.000001000.00000 85 D39 -0.17477 -0.09679 0.000001000.00000 86 D40 -0.06398 -0.07200 0.000001000.00000 87 D41 0.00490 0.00759 0.000001000.00000 88 D42 -0.17010 -0.10604 0.000001000.00000 RFO step: Lambda0=3.492193275D-05 Lambda=-2.59148431D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.06070803 RMS(Int)= 0.00269347 Iteration 2 RMS(Cart)= 0.00352034 RMS(Int)= 0.00094436 Iteration 3 RMS(Cart)= 0.00001360 RMS(Int)= 0.00094431 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00094431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62425 -0.00744 0.00000 0.00964 0.00862 2.63286 R2 4.17974 0.01773 0.00000 -0.15903 -0.15922 4.02052 R3 2.02981 -0.00116 0.00000 -0.00127 -0.00127 2.02853 R4 2.02960 -0.00023 0.00000 0.00161 0.00161 2.03121 R5 2.64080 -0.01679 0.00000 -0.01816 -0.01902 2.62178 R6 2.04590 -0.00946 0.00000 0.00540 0.00540 2.05130 R7 4.21859 0.01701 0.00000 -0.16638 -0.16620 4.05239 R8 2.02938 -0.00086 0.00000 0.00026 0.00026 2.02964 R9 2.02871 0.00074 0.00000 0.00326 0.00326 2.03196 R10 2.61666 -0.01166 0.00000 -0.00089 0.00003 2.61669 R11 2.02889 0.00011 0.00000 0.00155 0.00155 2.03044 R12 2.03065 -0.00055 0.00000 -0.00067 -0.00067 2.02998 R13 2.63060 -0.01605 0.00000 -0.01027 -0.00929 2.62131 R14 2.04794 -0.01102 0.00000 -0.00131 -0.00131 2.04663 R15 2.03001 -0.00053 0.00000 0.00072 0.00072 2.03074 R16 2.02927 -0.00102 0.00000 -0.00020 -0.00020 2.02907 A1 1.67892 0.01057 0.00000 0.06619 0.06532 1.74424 A2 2.13854 -0.00188 0.00000 -0.00976 -0.01134 2.12719 A3 2.05967 -0.00066 0.00000 -0.01429 -0.01434 2.04533 A4 1.71071 0.00381 0.00000 -0.00010 0.00077 1.71147 A5 1.66512 -0.01101 0.00000 -0.00571 -0.00543 1.65970 A6 2.01751 0.00090 0.00000 -0.00038 -0.00093 2.01658 A7 2.01350 0.01500 0.00000 -0.00832 -0.00778 2.00572 A8 2.06410 -0.00658 0.00000 0.00417 0.00282 2.06691 A9 2.09979 -0.01001 0.00000 -0.02277 -0.02389 2.07589 A10 1.70538 0.00774 0.00000 0.03625 0.03561 1.74099 A11 2.16139 -0.00448 0.00000 -0.02834 -0.02935 2.13203 A12 2.04889 0.00117 0.00000 0.00500 0.00611 2.05500 A13 1.68891 0.00665 0.00000 0.01318 0.01417 1.70308 A14 1.70385 -0.01346 0.00000 -0.03990 -0.03970 1.66415 A15 1.98775 0.00241 0.00000 0.01760 0.01757 2.00532 A16 1.59578 0.01291 0.00000 0.10299 0.10479 1.70057 A17 1.76693 -0.01426 0.00000 -0.07549 -0.07547 1.69146 A18 1.72145 0.00258 0.00000 -0.03033 -0.03268 1.68877 A19 2.10413 -0.00300 0.00000 -0.01528 -0.01400 2.09012 A20 2.09947 -0.00037 0.00000 0.00649 0.00706 2.10653 A21 2.00254 0.00262 0.00000 0.00829 0.00630 2.00884 A22 2.06495 0.01684 0.00000 -0.03047 -0.03315 2.03180 A23 2.04812 -0.00734 0.00000 0.01295 0.01112 2.05925 A24 2.09383 -0.01133 0.00000 -0.02110 -0.02178 2.07205 A25 1.63719 0.00958 0.00000 0.06964 0.07143 1.70862 A26 1.72088 -0.01310 0.00000 -0.03214 -0.03251 1.68837 A27 1.68875 0.00693 0.00000 0.01834 0.01735 1.70610 A28 2.06720 0.00078 0.00000 -0.00494 -0.00559 2.06161 A29 2.11813 -0.00258 0.00000 -0.00699 -0.00848 2.10965 A30 2.03456 0.00030 0.00000 -0.00986 -0.00991 2.02465 D1 1.38912 -0.01761 0.00000 -0.08342 -0.08437 1.30475 D2 -1.27682 -0.01165 0.00000 -0.02072 -0.02095 -1.29778 D3 -3.08544 -0.00626 0.00000 -0.04096 -0.04195 -3.12739 D4 0.53181 -0.00029 0.00000 0.02174 0.02147 0.55328 D5 -0.34749 -0.01072 0.00000 -0.11091 -0.11108 -0.45857 D6 -3.01343 -0.00475 0.00000 -0.04821 -0.04766 -3.06109 D7 -0.03375 0.00173 0.00000 0.02535 0.02365 -0.01010 D8 -2.11985 0.00103 0.00000 0.02089 0.02048 -2.09936 D9 2.09930 0.00191 0.00000 0.03371 0.03389 2.13319 D10 -2.20075 0.00024 0.00000 0.01933 0.01781 -2.18295 D11 1.99633 -0.00047 0.00000 0.01488 0.01464 2.01097 D12 -0.06771 0.00041 0.00000 0.02769 0.02805 -0.03966 D13 2.04315 0.00090 0.00000 0.02092 0.01973 2.06288 D14 -0.04295 0.00019 0.00000 0.01646 0.01657 -0.02638 D15 -2.10699 0.00108 0.00000 0.02928 0.02998 -2.07702 D16 -1.38942 0.01928 0.00000 0.09290 0.09261 -1.29681 D17 3.08685 0.00678 0.00000 0.05889 0.05936 -3.13698 D18 0.40416 0.00838 0.00000 0.06846 0.06839 0.47256 D19 1.26608 0.01438 0.00000 0.03680 0.03669 1.30277 D20 -0.54084 0.00189 0.00000 0.00278 0.00344 -0.53740 D21 3.05966 0.00348 0.00000 0.01235 0.01247 3.07213 D22 0.00173 0.00180 0.00000 -0.00228 -0.00071 0.00102 D23 2.12344 -0.00025 0.00000 -0.00385 -0.00478 2.11866 D24 -2.10905 -0.00061 0.00000 -0.02501 -0.02390 -2.13296 D25 2.19364 0.00069 0.00000 -0.01958 -0.01816 2.17548 D26 -1.96783 -0.00135 0.00000 -0.02116 -0.02223 -1.99007 D27 0.08286 -0.00172 0.00000 -0.04232 -0.04136 0.04150 D28 -2.07720 0.00191 0.00000 -0.00658 -0.00522 -2.08242 D29 0.04451 -0.00013 0.00000 -0.00815 -0.00929 0.03522 D30 2.09520 -0.00050 0.00000 -0.02931 -0.02841 2.06679 D31 1.47673 -0.01910 0.00000 -0.13036 -0.12978 1.34695 D32 -1.25562 -0.01165 0.00000 -0.02714 -0.02654 -1.28215 D33 -0.33760 -0.00977 0.00000 -0.10240 -0.10236 -0.43995 D34 -3.06995 -0.00232 0.00000 0.00083 0.00089 -3.06906 D35 -3.04606 -0.00840 0.00000 -0.10309 -0.10217 3.13496 D36 0.50478 -0.00096 0.00000 0.00014 0.00108 0.50586 D37 -1.48569 0.02120 0.00000 0.14094 0.13974 -1.34596 D38 0.29303 0.01169 0.00000 0.14254 0.14175 0.43479 D39 3.04709 0.00740 0.00000 0.07649 0.07533 3.12242 D40 1.23566 0.01475 0.00000 0.04302 0.04359 1.27925 D41 3.01438 0.00524 0.00000 0.04462 0.04561 3.05999 D42 -0.51474 0.00095 0.00000 -0.02143 -0.02082 -0.53556 Item Value Threshold Converged? Maximum Force 0.021199 0.000450 NO RMS Force 0.008644 0.000300 NO Maximum Displacement 0.220988 0.001800 NO RMS Displacement 0.060738 0.001200 NO Predicted change in Energy=-1.461770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661542 2.684667 0.039983 2 6 0 1.417148 1.516482 0.114510 3 6 0 0.867112 0.421963 -0.536894 4 6 0 -0.702055 -0.069178 0.839730 5 6 0 -0.454384 0.935671 1.759679 6 6 0 -0.889048 2.207426 1.416372 7 1 0 0.988398 3.601154 0.493326 8 1 0 2.026413 1.350629 0.997461 9 1 0 0.415180 0.837490 2.397779 10 1 0 -1.704787 2.293689 0.722154 11 1 0 -0.749833 3.036354 2.084513 12 1 0 0.007801 2.793582 -0.806245 13 1 0 1.349692 -0.537467 -0.549795 14 1 0 0.214047 0.611418 -1.369851 15 1 0 -1.517560 0.030892 0.147334 16 1 0 -0.389504 -1.078623 1.032803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393252 0.000000 3 C 2.344115 1.387386 0.000000 4 C 3.175319 2.744318 2.144434 0.000000 5 C 2.694742 2.558624 2.698981 1.384690 0.000000 6 C 2.127566 2.736931 3.176039 2.355930 1.387139 7 H 1.073454 2.161755 3.344147 4.055732 3.284824 8 H 2.135250 1.085501 2.135567 3.079816 2.628216 9 H 3.005321 2.584238 2.998202 2.120797 1.083030 10 H 2.493538 3.274104 3.420997 2.569520 2.117587 11 H 2.509137 3.299505 4.039967 3.346057 2.146084 12 H 1.074868 2.113062 2.536836 3.377650 3.201470 13 H 3.347169 2.159759 1.074038 2.521853 3.280015 14 H 2.546811 2.114220 1.075270 2.486906 3.216505 15 H 3.435482 3.289463 2.511527 1.074465 2.132750 16 H 4.031469 3.292693 2.508943 1.074219 2.142414 6 7 8 9 10 6 C 0.000000 7 H 2.513821 0.000000 8 H 3.067491 2.529128 0.000000 9 H 2.130938 3.404902 2.195512 0.000000 10 H 1.074620 3.002511 3.858368 3.069608 0.000000 11 H 1.073739 2.423288 3.425040 2.508066 1.821952 12 H 2.467376 1.817313 3.067615 3.775979 2.349224 13 H 4.051199 4.283319 2.533152 3.384083 4.354669 14 H 3.395159 3.606878 3.071689 3.779762 3.299765 15 H 2.596688 4.375650 3.876102 3.074181 2.342162 16 H 3.345862 4.908153 3.426247 2.486397 3.633038 11 12 13 14 15 11 H 0.000000 12 H 2.998238 0.000000 13 H 4.911190 3.600323 0.000000 14 H 4.329205 2.263190 1.811663 0.000000 15 H 3.657167 3.296740 3.005022 2.374305 0.000000 16 H 4.262508 4.305104 2.412938 2.998877 1.813171 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 -1.056695 1.171742 0.218842 2 6 0 -1.298554 -0.001476 -0.492644 3 6 0 -1.061809 -1.172359 0.212923 4 6 0 1.082604 -1.174706 0.203704 5 6 0 1.260037 0.001331 -0.505396 6 6 0 1.070757 1.181190 0.199061 7 1 0 -1.215554 2.140749 -0.214855 8 1 0 -1.144190 0.004668 -1.567096 9 1 0 1.051276 -0.009524 -1.568060 10 1 0 1.206816 1.162161 1.264863 11 1 0 1.206955 2.134456 -0.275966 12 1 0 -1.141963 1.123434 1.289234 13 1 0 -1.206418 -2.142549 -0.224544 14 1 0 -1.157408 -1.139696 1.283436 15 1 0 1.216516 -1.179976 1.269779 16 1 0 1.205933 -2.128052 -0.275740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6005778 3.9538487 2.5523918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9595361123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.582293793 A.U. after 15 cycles Convg = 0.8988D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007248656 -0.001568323 0.010139844 2 6 -0.013844221 0.004116191 -0.019039110 3 6 0.011223688 -0.002652563 0.006028845 4 6 0.012301868 -0.005192885 0.010959613 5 6 -0.024905610 -0.002211385 -0.012801110 6 6 0.013425254 0.001470722 0.007889313 7 1 0.001026315 -0.000808469 0.000393009 8 1 0.006928969 0.004058418 -0.015691397 9 1 -0.015320332 -0.002217193 0.006772224 10 1 -0.001610705 0.001105349 0.002798606 11 1 -0.000460443 -0.000158955 -0.000144106 12 1 0.002347143 0.003255035 -0.000843225 13 1 0.001006729 0.001101537 0.001707899 14 1 0.001869949 -0.001112369 -0.000808669 15 1 -0.001105840 0.000402467 0.002170622 16 1 -0.000131420 0.000412423 0.000467642 ------------------------------------------------------------------- Cartesian Forces: Max 0.024905610 RMS 0.007738138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017980862 RMS 0.006112479 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 --- -0.18687 0.00531 0.00853 0.01393 0.01591 Eigenvalues --- 0.02027 0.02079 0.02245 0.02340 0.02495 Eigenvalues --- 0.02706 0.02811 0.03960 0.04328 0.05134 Eigenvalues --- 0.05591 0.05998 0.06052 0.06419 0.06758 Eigenvalues --- 0.07280 0.07605 0.08054 0.10476 0.11640 Eigenvalues --- 0.14468 0.18007 0.28729 0.32139 0.32901 Eigenvalues --- 0.34900 0.35053 0.35235 0.35482 0.35652 Eigenvalues --- 0.35852 0.35879 0.36007 0.37453 0.40131 Eigenvalues --- 0.45024 0.827861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.52235 -0.23942 -0.23901 0.21163 R1 D35 D17 D36 A25 1 0.20150 -0.12068 0.11046 -0.10638 0.10611 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05508 0.20150 0.00461 -0.18687 2 R2 -0.57273 -0.52235 -0.00426 0.00531 3 R3 0.00430 -0.00353 -0.00078 0.00853 4 R4 0.00320 -0.00380 -0.01095 0.01393 5 R5 -0.05463 -0.23901 0.00873 0.01591 6 R6 0.00006 -0.00106 0.00336 0.02027 7 R7 0.57919 0.60358 -0.00019 0.02079 8 R8 -0.00390 0.00100 0.00132 0.02245 9 R9 -0.00283 0.00443 0.00054 0.02340 10 R10 -0.05359 -0.23942 0.00081 0.02495 11 R11 -0.00282 0.00393 0.00014 0.02706 12 R12 -0.00390 0.00115 0.00032 0.02811 13 R13 0.05441 0.21163 -0.00080 0.03960 14 R14 0.00009 0.00208 -0.01037 0.04328 15 R15 0.00320 -0.00428 0.00176 0.05134 16 R16 0.00429 -0.00363 0.00084 0.05591 17 A1 0.10614 0.08350 0.00126 0.05998 18 A2 -0.03658 -0.02216 0.00084 0.06052 19 A3 -0.01387 -0.02931 -0.00109 0.06419 20 A4 0.03661 -0.01410 -0.00213 0.06758 21 A5 0.00982 0.03245 0.00134 0.07280 22 A6 -0.02058 0.00479 -0.00140 0.07605 23 A7 0.00141 0.01914 0.00243 0.08054 24 A8 -0.00989 -0.01806 0.00014 0.10476 25 A9 0.00992 -0.00295 0.00081 0.11640 26 A10 -0.11022 -0.09855 0.00062 0.14468 27 A11 0.03516 0.03794 0.00338 0.18007 28 A12 0.01417 0.02065 -0.00197 0.28729 29 A13 -0.03447 -0.00117 0.00187 0.32139 30 A14 -0.00576 -0.00811 0.00445 0.32901 31 A15 0.01999 -0.00922 0.00002 0.34900 32 A16 -0.10915 -0.09399 -0.00019 0.35053 33 A17 -0.00434 -0.01683 0.00019 0.35235 34 A18 -0.03634 -0.00059 -0.00019 0.35482 35 A19 0.01428 0.03048 0.00061 0.35652 36 A20 0.02993 0.02824 -0.00012 0.35852 37 A21 0.01951 -0.01132 -0.00133 0.35879 38 A22 0.00071 0.00460 -0.00164 0.36007 39 A23 0.01078 -0.00931 -0.00322 0.37453 40 A24 -0.01021 -0.00227 0.00029 0.40131 41 A25 0.10609 0.10611 0.00768 0.45024 42 A26 0.00935 0.02077 0.05286 0.82786 43 A27 0.03768 -0.02058 0.000001000.00000 44 A28 -0.01512 -0.03413 0.000001000.00000 45 A29 -0.03241 -0.01993 0.000001000.00000 46 A30 -0.02088 0.00649 0.000001000.00000 47 D1 0.06781 0.06110 0.000001000.00000 48 D2 0.06192 0.06505 0.000001000.00000 49 D3 0.17374 0.09398 0.000001000.00000 50 D4 0.16784 0.09793 0.000001000.00000 51 D5 0.00113 -0.01487 0.000001000.00000 52 D6 -0.00476 -0.01092 0.000001000.00000 53 D7 0.00036 -0.00030 0.000001000.00000 54 D8 -0.00897 0.00738 0.000001000.00000 55 D9 0.00283 0.00043 0.000001000.00000 56 D10 -0.00336 0.00307 0.000001000.00000 57 D11 -0.01269 0.01075 0.000001000.00000 58 D12 -0.00089 0.00380 0.000001000.00000 59 D13 0.00947 -0.00602 0.000001000.00000 60 D14 0.00013 0.00166 0.000001000.00000 61 D15 0.01193 -0.00529 0.000001000.00000 62 D16 0.06190 0.05342 0.000001000.00000 63 D17 0.16913 0.11046 0.000001000.00000 64 D18 -0.00376 -0.00649 0.000001000.00000 65 D19 0.06131 0.04454 0.000001000.00000 66 D20 0.16854 0.10158 0.000001000.00000 67 D21 -0.00436 -0.01538 0.000001000.00000 68 D22 0.00095 -0.00962 0.000001000.00000 69 D23 -0.00946 -0.00276 0.000001000.00000 70 D24 0.00266 -0.01773 0.000001000.00000 71 D25 -0.00328 0.00236 0.000001000.00000 72 D26 -0.01369 0.00921 0.000001000.00000 73 D27 -0.00157 -0.00575 0.000001000.00000 74 D28 0.01022 -0.00884 0.000001000.00000 75 D29 -0.00019 -0.00199 0.000001000.00000 76 D30 0.01193 -0.01695 0.000001000.00000 77 D31 -0.06418 -0.06761 0.000001000.00000 78 D32 -0.06358 -0.05330 0.000001000.00000 79 D33 0.00426 0.00206 0.000001000.00000 80 D34 0.00486 0.01637 0.000001000.00000 81 D35 -0.16910 -0.12068 0.000001000.00000 82 D36 -0.16850 -0.10638 0.000001000.00000 83 D37 -0.06920 -0.05068 0.000001000.00000 84 D38 -0.00109 0.02585 0.000001000.00000 85 D39 -0.17402 -0.08919 0.000001000.00000 86 D40 -0.06337 -0.06722 0.000001000.00000 87 D41 0.00473 0.00932 0.000001000.00000 88 D42 -0.16820 -0.10573 0.000001000.00000 RFO step: Lambda0=1.136879919D-04 Lambda=-1.40003005D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.05696504 RMS(Int)= 0.00261115 Iteration 2 RMS(Cart)= 0.00339959 RMS(Int)= 0.00121766 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00121764 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00402 0.00000 -0.01717 -0.01786 2.61500 R2 4.02052 0.01152 0.00000 -0.15004 -0.14979 3.87072 R3 2.02853 -0.00021 0.00000 0.00077 0.00077 2.02930 R4 2.03121 -0.00043 0.00000 0.00124 0.00124 2.03244 R5 2.62178 -0.00473 0.00000 0.01278 0.01269 2.63447 R6 2.05130 -0.00949 0.00000 -0.01068 -0.01068 2.04062 R7 4.05239 0.01460 0.00000 -0.18112 -0.18135 3.87104 R8 2.02964 -0.00055 0.00000 -0.00140 -0.00140 2.02824 R9 2.03196 -0.00071 0.00000 -0.00062 -0.00062 2.03134 R10 2.61669 -0.00548 0.00000 0.00784 0.00782 2.62450 R11 2.03044 -0.00052 0.00000 0.00049 0.00049 2.03094 R12 2.02998 -0.00034 0.00000 0.00020 0.00020 2.03018 R13 2.62131 -0.00190 0.00000 0.01970 0.02048 2.64179 R14 2.04663 -0.00811 0.00000 0.00586 0.00586 2.05249 R15 2.03074 -0.00050 0.00000 0.00035 0.00035 2.03109 R16 2.02907 -0.00027 0.00000 -0.00027 -0.00027 2.02880 A1 1.74424 0.00420 0.00000 0.00826 0.00514 1.74938 A2 2.12719 -0.00200 0.00000 -0.02181 -0.02243 2.10476 A3 2.04533 0.00072 0.00000 -0.00028 -0.00068 2.04465 A4 1.71147 0.00516 0.00000 0.01967 0.02115 1.73263 A5 1.65970 -0.00649 0.00000 0.05392 0.05466 1.71435 A6 2.01658 -0.00023 0.00000 -0.01422 -0.01610 2.00049 A7 2.00572 0.01765 0.00000 0.04506 0.04617 2.05189 A8 2.06691 -0.00805 0.00000 -0.04003 -0.04106 2.02586 A9 2.07589 -0.00916 0.00000 -0.01866 -0.01906 2.05683 A10 1.74099 0.00345 0.00000 0.04994 0.04762 1.78861 A11 2.13203 -0.00190 0.00000 -0.01756 -0.01860 2.11343 A12 2.05500 0.00041 0.00000 -0.00913 -0.00882 2.04618 A13 1.70308 0.00523 0.00000 -0.00902 -0.00673 1.69635 A14 1.66415 -0.00689 0.00000 0.01003 0.00994 1.67409 A15 2.00532 0.00048 0.00000 0.00346 0.00295 2.00827 A16 1.70057 0.00483 0.00000 0.07023 0.06803 1.76860 A17 1.69146 -0.00788 0.00000 -0.02908 -0.02741 1.66405 A18 1.68877 0.00582 0.00000 0.03393 0.03488 1.72364 A19 2.09012 -0.00102 0.00000 -0.02297 -0.02396 2.06616 A20 2.10653 -0.00097 0.00000 -0.01497 -0.01660 2.08994 A21 2.00884 0.00073 0.00000 0.00567 0.00500 2.01384 A22 2.03180 0.01798 0.00000 0.01059 0.00675 2.03855 A23 2.05925 -0.00840 0.00000 -0.02666 -0.02574 2.03351 A24 2.07205 -0.00959 0.00000 -0.01133 -0.01038 2.06166 A25 1.70862 0.00504 0.00000 0.10091 0.09942 1.80804 A26 1.68837 -0.00742 0.00000 -0.01227 -0.01110 1.67727 A27 1.70610 0.00535 0.00000 0.02033 0.02043 1.72653 A28 2.06161 0.00042 0.00000 -0.02522 -0.02722 2.03439 A29 2.10965 -0.00145 0.00000 -0.00642 -0.00995 2.09970 A30 2.02465 -0.00043 0.00000 -0.01769 -0.01905 2.00561 D1 1.30475 -0.01175 0.00000 -0.07225 -0.07271 1.23204 D2 -1.29778 -0.00991 0.00000 -0.04240 -0.04206 -1.33984 D3 -3.12739 -0.00318 0.00000 -0.05013 -0.05148 3.10432 D4 0.55328 -0.00134 0.00000 -0.02028 -0.02084 0.53244 D5 -0.45857 -0.00678 0.00000 -0.13923 -0.13902 -0.59759 D6 -3.06109 -0.00494 0.00000 -0.10938 -0.10838 3.11372 D7 -0.01010 0.00009 0.00000 -0.00864 -0.01050 -0.02060 D8 -2.09936 0.00025 0.00000 -0.00153 -0.00242 -2.10178 D9 2.13319 0.00120 0.00000 0.01518 0.01557 2.14876 D10 -2.18295 -0.00062 0.00000 0.00589 0.00501 -2.17794 D11 2.01097 -0.00046 0.00000 0.01301 0.01309 2.02406 D12 -0.03966 0.00048 0.00000 0.02971 0.03107 -0.00859 D13 2.06288 0.00005 0.00000 0.00612 0.00470 2.06758 D14 -0.02638 0.00021 0.00000 0.01324 0.01278 -0.01360 D15 -2.07702 0.00116 0.00000 0.02994 0.03077 -2.04625 D16 -1.29681 0.01146 0.00000 0.06347 0.06536 -1.23145 D17 -3.13698 0.00326 0.00000 0.04582 0.04757 -3.08941 D18 0.47256 0.00552 0.00000 0.10110 0.10165 0.57421 D19 1.30277 0.01003 0.00000 0.02658 0.02746 1.33022 D20 -0.53740 0.00183 0.00000 0.00894 0.00967 -0.52774 D21 3.07213 0.00410 0.00000 0.06421 0.06375 3.13588 D22 0.00102 0.00037 0.00000 -0.02532 -0.02247 -0.02145 D23 2.11866 -0.00141 0.00000 -0.04008 -0.03916 2.07950 D24 -2.13296 -0.00104 0.00000 -0.03327 -0.03311 -2.16607 D25 2.17548 0.00091 0.00000 -0.03253 -0.03051 2.14497 D26 -1.99007 -0.00086 0.00000 -0.04728 -0.04720 -2.03727 D27 0.04150 -0.00050 0.00000 -0.04048 -0.04116 0.00035 D28 -2.08242 0.00096 0.00000 -0.02857 -0.02675 -2.10917 D29 0.03522 -0.00081 0.00000 -0.04332 -0.04344 -0.00822 D30 2.06679 -0.00045 0.00000 -0.03652 -0.03739 2.02940 D31 1.34695 -0.01344 0.00000 -0.14248 -0.14255 1.20440 D32 -1.28215 -0.01067 0.00000 -0.08550 -0.08551 -1.36767 D33 -0.43995 -0.00684 0.00000 -0.14532 -0.14440 -0.58435 D34 -3.06906 -0.00406 0.00000 -0.08834 -0.08736 3.12677 D35 3.13496 -0.00368 0.00000 -0.06126 -0.06201 3.07295 D36 0.50586 -0.00090 0.00000 -0.00428 -0.00497 0.50089 D37 -1.34596 0.01273 0.00000 0.14099 0.14204 -1.20392 D38 0.43479 0.00712 0.00000 0.17840 0.17767 0.61246 D39 3.12242 0.00345 0.00000 0.05279 0.05382 -3.10694 D40 1.27925 0.01038 0.00000 0.07896 0.07949 1.35874 D41 3.05999 0.00476 0.00000 0.11638 0.11513 -3.10807 D42 -0.53556 0.00110 0.00000 -0.00923 -0.00872 -0.54429 Item Value Threshold Converged? Maximum Force 0.017981 0.000450 NO RMS Force 0.006112 0.000300 NO Maximum Displacement 0.201070 0.001800 NO RMS Displacement 0.056728 0.001200 NO Predicted change in Energy=-9.100424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631074 2.704429 0.045586 2 6 0 1.384506 1.543900 0.065981 3 6 0 0.827721 0.403074 -0.510239 4 6 0 -0.659907 -0.079976 0.812577 5 6 0 -0.501323 0.908967 1.774702 6 6 0 -0.828463 2.214475 1.396596 7 1 0 0.998261 3.602584 0.505659 8 1 0 2.031321 1.412922 0.920706 9 1 0 0.308778 0.769305 2.484567 10 1 0 -1.654366 2.325583 0.717815 11 1 0 -0.697021 3.027103 2.085772 12 1 0 0.000444 2.865168 -0.810696 13 1 0 1.342057 -0.538588 -0.483816 14 1 0 0.181129 0.545199 -1.357126 15 1 0 -1.461102 0.020995 0.103405 16 1 0 -0.362949 -1.088992 1.031373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383800 0.000000 3 C 2.375678 1.394104 0.000000 4 C 3.163514 2.715512 2.048467 0.000000 5 C 2.737855 2.622827 2.691327 1.388827 0.000000 6 C 2.048299 2.667853 3.108076 2.373603 1.397976 7 H 1.073860 2.140252 3.361249 4.050304 3.333885 8 H 2.096310 1.079852 2.125100 3.079472 2.719846 9 H 3.130049 2.758033 3.061420 2.110730 1.086129 10 H 2.412189 3.204788 3.371189 2.604734 2.110289 11 H 2.455670 3.257637 3.993700 3.358026 2.149782 12 H 1.075523 2.104742 2.614683 3.427091 3.280667 13 H 3.361982 2.154260 1.073297 2.428749 3.254899 14 H 2.613871 2.114416 1.074941 2.409522 3.225898 15 H 3.403140 3.227712 2.400261 1.074725 2.122005 16 H 4.043501 3.304195 2.453675 1.074323 2.136241 6 7 8 9 10 6 C 0.000000 7 H 2.461206 0.000000 8 H 3.007877 2.456440 0.000000 9 H 2.136706 3.524050 2.413930 0.000000 10 H 1.074804 2.951639 3.802421 3.065509 0.000000 11 H 1.073595 2.387868 3.377397 2.503661 1.811062 12 H 2.445940 1.808926 3.038294 3.917457 2.316440 13 H 3.978248 4.271599 2.501231 3.404342 4.315779 14 H 3.374721 3.672230 3.060176 3.850341 3.293052 15 H 2.623724 4.363261 3.847397 3.059800 2.392901 16 H 3.356037 4.913262 3.464729 2.452806 3.664069 11 12 13 14 15 11 H 0.000000 12 H 2.983656 0.000000 13 H 4.845077 3.673191 0.000000 14 H 4.334113 2.390290 1.812463 0.000000 15 H 3.681071 3.325810 2.918161 2.259394 0.000000 16 H 4.262112 4.377288 2.346441 2.944746 1.816353 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 -1.460974 0.616701 0.202695 2 6 0 -1.175157 -0.555617 -0.474713 3 6 0 -0.395733 -1.506666 0.182196 4 6 0 1.450699 -0.620169 0.214289 5 6 0 1.195160 0.567141 -0.459384 6 6 0 0.386413 1.501362 0.194447 7 1 0 -2.028348 1.396492 -0.269734 8 1 0 -1.071490 -0.471387 -1.546272 9 1 0 1.135282 0.506980 -1.542191 10 1 0 0.488929 1.561707 1.262648 11 1 0 0.126726 2.424715 -0.287827 12 1 0 -1.593998 0.548155 1.267756 13 1 0 -0.100229 -2.415005 -0.307257 14 1 0 -0.502785 -1.578439 1.249383 15 1 0 1.529942 -0.592761 1.285739 16 1 0 2.013525 -1.396967 -0.269427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5849678 4.0600212 2.5620030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7091205271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590614990 A.U. after 15 cycles Convg = 0.6515D-08 -V/T = 2.0013 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 0.005255237 0.002143557 0.000170937 2 6 -0.007120577 -0.007390032 -0.010186801 3 6 0.012689485 0.005028106 0.002590124 4 6 0.002158100 -0.001054816 0.011586389 5 6 -0.006617499 0.005988501 -0.011067940 6 6 -0.000335012 -0.006818917 0.012386624 7 1 0.001005098 -0.000447197 0.000326159 8 1 0.007725550 0.000355710 -0.009997448 9 1 -0.013451888 0.000187535 0.003178977 10 1 -0.000835995 0.002285867 0.000326981 11 1 -0.000320049 -0.000325129 0.001019946 12 1 -0.001482587 0.001784081 0.001017996 13 1 0.002856420 0.001379327 -0.001050287 14 1 0.001329511 -0.001332044 -0.001623343 15 1 -0.001221638 -0.001555399 0.001257847 16 1 -0.001634157 -0.000229151 0.000063839 ------------------------------------------------------------------- Cartesian Forces: Max 0.013451888 RMS 0.005338494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016345262 RMS 0.004418277 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 --- -0.18612 0.00650 0.00843 0.01335 0.01711 Eigenvalues --- 0.01991 0.02210 0.02232 0.02363 0.02478 Eigenvalues --- 0.02686 0.02912 0.03918 0.04153 0.05151 Eigenvalues --- 0.05529 0.05963 0.06117 0.06391 0.06687 Eigenvalues --- 0.07195 0.07614 0.08231 0.10344 0.11565 Eigenvalues --- 0.14206 0.17739 0.28551 0.32150 0.32756 Eigenvalues --- 0.34899 0.35050 0.35232 0.35471 0.35658 Eigenvalues --- 0.35851 0.35879 0.36004 0.37536 0.40130 Eigenvalues --- 0.44745 0.806311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.59582 -0.53938 -0.23798 -0.23782 0.21438 R1 D35 A25 D17 D42 1 0.19858 -0.12046 0.11226 0.11138 -0.10380 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05243 0.19858 0.00478 -0.18612 2 R2 -0.57725 -0.53938 0.00078 0.00650 3 R3 0.00418 -0.00341 0.00197 0.00843 4 R4 0.00309 -0.00367 0.00683 0.01335 5 R5 -0.05440 -0.23798 -0.00496 0.01711 6 R6 0.00005 -0.00136 0.00099 0.01991 7 R7 0.58093 0.59582 -0.00258 0.02210 8 R8 -0.00401 0.00100 -0.00018 0.02232 9 R9 -0.00293 0.00443 -0.00172 0.02363 10 R10 -0.05312 -0.23782 0.00091 0.02478 11 R11 -0.00293 0.00402 -0.00014 0.02686 12 R12 -0.00401 0.00126 -0.00074 0.02912 13 R13 0.05554 0.21438 -0.00310 0.03918 14 R14 0.00003 0.00296 -0.00372 0.04153 15 R15 0.00309 -0.00420 0.00000 0.05151 16 R16 0.00418 -0.00362 -0.00011 0.05529 17 A1 0.10513 0.07711 0.00051 0.05963 18 A2 -0.03940 -0.02511 -0.00120 0.06117 19 A3 -0.02012 -0.03358 -0.00035 0.06391 20 A4 0.04086 -0.00669 0.00031 0.06687 21 A5 0.00746 0.03648 0.00139 0.07195 22 A6 -0.02472 0.00078 -0.00159 0.07614 23 A7 -0.00051 0.02118 0.00315 0.08231 24 A8 -0.00816 -0.01941 0.00014 0.10344 25 A9 0.00902 -0.00480 -0.00351 0.11565 26 A10 -0.11006 -0.09350 0.00078 0.14206 27 A11 0.03798 0.03786 -0.00697 0.17739 28 A12 0.01892 0.02347 -0.00366 0.28551 29 A13 -0.03750 -0.00649 -0.00179 0.32150 30 A14 -0.00558 -0.00605 0.00381 0.32756 31 A15 0.02198 -0.00728 -0.00012 0.34899 32 A16 -0.10825 -0.08717 -0.00007 0.35050 33 A17 -0.00396 -0.01755 0.00024 0.35232 34 A18 -0.04131 -0.00449 0.00031 0.35471 35 A19 0.01633 0.03006 -0.00167 0.35658 36 A20 0.03936 0.03288 -0.00048 0.35851 37 A21 0.02218 -0.00805 0.00056 0.35879 38 A22 0.00139 0.00336 -0.00071 0.36004 39 A23 0.00785 -0.01249 0.00637 0.37536 40 A24 -0.00814 -0.00055 0.00163 0.40130 41 A25 0.10958 0.11226 0.00291 0.44745 42 A26 0.00688 0.02012 0.03767 0.80631 43 A27 0.03909 -0.01587 0.000001000.00000 44 A28 -0.02061 -0.04135 0.000001000.00000 45 A29 -0.04365 -0.02622 0.000001000.00000 46 A30 -0.02426 0.00165 0.000001000.00000 47 D1 0.06309 0.05213 0.000001000.00000 48 D2 0.05952 0.05917 0.000001000.00000 49 D3 0.16924 0.08668 0.000001000.00000 50 D4 0.16568 0.09372 0.000001000.00000 51 D5 0.00006 -0.02429 0.000001000.00000 52 D6 -0.00351 -0.01725 0.000001000.00000 53 D7 -0.00091 -0.00205 0.000001000.00000 54 D8 -0.00962 0.00608 0.000001000.00000 55 D9 0.00611 0.00292 0.000001000.00000 56 D10 -0.00549 0.00248 0.000001000.00000 57 D11 -0.01420 0.01061 0.000001000.00000 58 D12 0.00153 0.00745 0.000001000.00000 59 D13 0.00839 -0.00602 0.000001000.00000 60 D14 -0.00032 0.00211 0.000001000.00000 61 D15 0.01541 -0.00105 0.000001000.00000 62 D16 0.06139 0.05393 0.000001000.00000 63 D17 0.16865 0.11138 0.000001000.00000 64 D18 -0.00263 0.00059 0.000001000.00000 65 D19 0.05929 0.04217 0.000001000.00000 66 D20 0.16656 0.09962 0.000001000.00000 67 D21 -0.00472 -0.01117 0.000001000.00000 68 D22 0.00042 -0.01140 0.000001000.00000 69 D23 -0.00811 -0.00473 0.000001000.00000 70 D24 0.00628 -0.01768 0.000001000.00000 71 D25 -0.00554 -0.00154 0.000001000.00000 72 D26 -0.01407 0.00514 0.000001000.00000 73 D27 0.00032 -0.00782 0.000001000.00000 74 D28 0.00922 -0.01131 0.000001000.00000 75 D29 0.00069 -0.00463 0.000001000.00000 76 D30 0.01508 -0.01758 0.000001000.00000 77 D31 -0.05974 -0.07020 0.000001000.00000 78 D32 -0.05892 -0.05341 0.000001000.00000 79 D33 0.00435 -0.00712 0.000001000.00000 80 D34 0.00517 0.00968 0.000001000.00000 81 D35 -0.16612 -0.12046 0.000001000.00000 82 D36 -0.16530 -0.10367 0.000001000.00000 83 D37 -0.06375 -0.03576 0.000001000.00000 84 D38 -0.00025 0.03714 0.000001000.00000 85 D39 -0.16936 -0.08278 0.000001000.00000 86 D40 -0.05919 -0.05679 0.000001000.00000 87 D41 0.00431 0.01611 0.000001000.00000 88 D42 -0.16479 -0.10380 0.000001000.00000 RFO step: Lambda0=1.226113502D-04 Lambda=-7.04508572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06048046 RMS(Int)= 0.00188189 Iteration 2 RMS(Cart)= 0.00220131 RMS(Int)= 0.00079967 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00079967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61500 0.00448 0.00000 0.04014 0.04067 2.65567 R2 3.87072 0.01229 0.00000 -0.10125 -0.10138 3.76935 R3 2.02930 0.00011 0.00000 0.00125 0.00125 2.03056 R4 2.03244 0.00033 0.00000 -0.00049 -0.00049 2.03195 R5 2.63447 -0.00880 0.00000 -0.01531 -0.01598 2.61849 R6 2.04062 -0.00333 0.00000 0.01713 0.01713 2.05776 R7 3.87104 0.01635 0.00000 -0.12381 -0.12367 3.74737 R8 2.02824 0.00013 0.00000 0.00316 0.00316 2.03140 R9 2.03134 0.00030 0.00000 0.00014 0.00014 2.03148 R10 2.62450 -0.00221 0.00000 0.02820 0.02892 2.65342 R11 2.03094 -0.00007 0.00000 0.00234 0.00234 2.03328 R12 2.03018 -0.00022 0.00000 -0.00013 -0.00013 2.03005 R13 2.64179 -0.00702 0.00000 -0.02468 -0.02528 2.61651 R14 2.05249 -0.00798 0.00000 -0.00874 -0.00874 2.04375 R15 2.03109 0.00067 0.00000 0.00327 0.00327 2.03435 R16 2.02880 0.00037 0.00000 0.00343 0.00343 2.03223 A1 1.74938 0.00552 0.00000 0.09800 0.09765 1.84703 A2 2.10476 -0.00161 0.00000 -0.02414 -0.02528 2.07948 A3 2.04465 0.00067 0.00000 0.00936 0.01061 2.05526 A4 1.73263 0.00210 0.00000 -0.01207 -0.01100 1.72163 A5 1.71435 -0.00678 0.00000 -0.05059 -0.05190 1.66246 A6 2.00049 0.00027 0.00000 -0.00672 -0.00762 1.99286 A7 2.05189 0.00634 0.00000 -0.00385 -0.00500 2.04689 A8 2.02586 -0.00149 0.00000 0.02272 0.02356 2.04941 A9 2.05683 -0.00438 0.00000 -0.02568 -0.02568 2.03116 A10 1.78861 0.00038 0.00000 0.00535 0.00358 1.79220 A11 2.11343 -0.00335 0.00000 -0.03434 -0.03399 2.07943 A12 2.04618 0.00211 0.00000 0.01712 0.01644 2.06262 A13 1.69635 0.00777 0.00000 0.04594 0.04644 1.74279 A14 1.67409 -0.00537 0.00000 0.00461 0.00571 1.67980 A15 2.00827 -0.00026 0.00000 -0.01075 -0.01160 1.99666 A16 1.76860 0.00417 0.00000 0.07923 0.07918 1.84778 A17 1.66405 -0.00376 0.00000 0.02891 0.02910 1.69315 A18 1.72364 0.00254 0.00000 -0.01484 -0.01446 1.70919 A19 2.06616 -0.00150 0.00000 -0.03135 -0.03360 2.03256 A20 2.08994 0.00029 0.00000 0.00061 -0.00129 2.08864 A21 2.01384 -0.00039 0.00000 -0.01704 -0.01792 1.99592 A22 2.03855 0.00843 0.00000 0.01401 0.01384 2.05239 A23 2.03351 -0.00288 0.00000 0.01529 0.01563 2.04914 A24 2.06166 -0.00477 0.00000 -0.03610 -0.03642 2.02524 A25 1.80804 0.00001 0.00000 -0.02197 -0.02375 1.78430 A26 1.67727 -0.00536 0.00000 0.03176 0.03269 1.70996 A27 1.72653 0.00577 0.00000 0.02009 0.02030 1.74684 A28 2.03439 0.00233 0.00000 0.01856 0.01854 2.05293 A29 2.09970 -0.00209 0.00000 -0.00957 -0.00880 2.09090 A30 2.00561 -0.00059 0.00000 -0.02498 -0.02559 1.98001 D1 1.23204 -0.00682 0.00000 -0.07870 -0.07951 1.15253 D2 -1.33984 -0.00615 0.00000 -0.05857 -0.05876 -1.39860 D3 3.10432 -0.00113 0.00000 -0.03625 -0.03736 3.06695 D4 0.53244 -0.00046 0.00000 -0.01612 -0.01661 0.51582 D5 -0.59759 -0.00231 0.00000 -0.07924 -0.08029 -0.67788 D6 3.11372 -0.00164 0.00000 -0.05911 -0.05954 3.05418 D7 -0.02060 0.00087 0.00000 0.02653 0.02663 0.00604 D8 -2.10178 0.00021 0.00000 0.00181 0.00248 -2.09930 D9 2.14876 0.00091 0.00000 0.01634 0.01652 2.16527 D10 -2.17794 0.00015 0.00000 0.02518 0.02468 -2.15326 D11 2.02406 -0.00051 0.00000 0.00046 0.00052 2.02458 D12 -0.00859 0.00019 0.00000 0.01499 0.01456 0.00597 D13 2.06758 0.00110 0.00000 0.04807 0.04697 2.11456 D14 -0.01360 0.00043 0.00000 0.02335 0.02282 0.00922 D15 -2.04625 0.00113 0.00000 0.03788 0.03686 -2.00939 D16 -1.23145 0.00955 0.00000 0.10160 0.10060 -1.13084 D17 -3.08941 0.00103 0.00000 0.05508 0.05532 -3.03409 D18 0.57421 0.00418 0.00000 0.11615 0.11543 0.68963 D19 1.33022 0.00990 0.00000 0.09718 0.09623 1.42645 D20 -0.52774 0.00139 0.00000 0.05067 0.05094 -0.47679 D21 3.13588 0.00453 0.00000 0.11173 0.11105 -3.03625 D22 -0.02145 0.00252 0.00000 0.03287 0.03115 0.00970 D23 2.07950 0.00081 0.00000 0.02632 0.02648 2.10598 D24 -2.16607 0.00005 0.00000 0.01244 0.01156 -2.15451 D25 2.14497 0.00181 0.00000 0.01403 0.01281 2.15778 D26 -2.03727 0.00010 0.00000 0.00748 0.00815 -2.02912 D27 0.00035 -0.00067 0.00000 -0.00640 -0.00677 -0.00643 D28 -2.10917 0.00189 0.00000 0.01208 0.01106 -2.09810 D29 -0.00822 0.00019 0.00000 0.00553 0.00640 -0.00182 D30 2.02940 -0.00058 0.00000 -0.00835 -0.00852 2.02087 D31 1.20440 -0.00599 0.00000 -0.04552 -0.04733 1.15707 D32 -1.36767 -0.00574 0.00000 -0.02185 -0.02321 -1.39088 D33 -0.58435 -0.00356 0.00000 -0.11688 -0.11651 -0.70086 D34 3.12677 -0.00330 0.00000 -0.09320 -0.09240 3.03437 D35 3.07295 -0.00005 0.00000 -0.01109 -0.01193 3.06102 D36 0.50089 0.00021 0.00000 0.01259 0.01219 0.51307 D37 -1.20392 0.00822 0.00000 0.07352 0.07317 -1.13074 D38 0.61246 0.00277 0.00000 0.10526 0.10479 0.71725 D39 -3.10694 0.00198 0.00000 0.06830 0.06839 -3.03856 D40 1.35874 0.00868 0.00000 0.06694 0.06651 1.42525 D41 -3.10807 0.00323 0.00000 0.09868 0.09813 -3.00994 D42 -0.54429 0.00244 0.00000 0.06173 0.06173 -0.48256 Item Value Threshold Converged? Maximum Force 0.016345 0.000450 NO RMS Force 0.004418 0.000300 NO Maximum Displacement 0.192535 0.001800 NO RMS Displacement 0.060207 0.001200 NO Predicted change in Energy=-4.222151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604173 2.666191 0.093035 2 6 0 1.402481 1.511788 0.022424 3 6 0 0.826899 0.373817 -0.519553 4 6 0 -0.608599 -0.049905 0.781291 5 6 0 -0.539935 0.947454 1.767264 6 6 0 -0.849991 2.243438 1.391234 7 1 0 0.996368 3.545270 0.570534 8 1 0 2.128252 1.354463 0.818821 9 1 0 0.221037 0.843227 2.528651 10 1 0 -1.686978 2.384345 0.729022 11 1 0 -0.717739 3.049144 2.091130 12 1 0 -0.055770 2.869863 -0.731089 13 1 0 1.374262 -0.551093 -0.497256 14 1 0 0.182155 0.487856 -1.372172 15 1 0 -1.432772 0.012920 0.092459 16 1 0 -0.303682 -1.052630 1.017066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405322 0.000000 3 C 2.383244 1.385646 0.000000 4 C 3.053145 2.656917 1.983025 0.000000 5 C 2.658211 2.671314 2.725221 1.404130 0.000000 6 C 1.994652 2.735431 3.155717 2.385314 1.384597 7 H 1.074524 2.144855 3.357845 3.942794 3.246697 8 H 2.137806 1.088918 2.108657 3.076363 2.860843 9 H 3.066303 2.850255 3.143082 2.130551 1.081504 10 H 2.394429 3.287156 3.452642 2.662931 2.111471 11 H 2.426208 3.337415 4.044619 3.366258 2.133918 12 H 1.075262 2.130410 2.655955 3.334360 3.189333 13 H 3.360416 2.127520 1.074970 2.411972 3.322325 14 H 2.658961 2.117199 1.075015 2.356243 3.254029 15 H 3.344996 3.207830 2.368738 1.075964 2.115534 16 H 3.937977 3.236749 2.382050 1.074254 2.149174 6 7 8 9 10 6 C 0.000000 7 H 2.403614 0.000000 8 H 3.160358 2.478395 0.000000 9 H 2.097954 3.425842 2.611962 0.000000 10 H 1.076534 2.928005 3.952809 3.042077 0.000000 11 H 1.075410 2.344465 3.548292 2.436964 1.799089 12 H 2.351053 1.804825 3.077110 3.848348 2.242430 13 H 4.040185 4.250078 2.435509 3.525644 4.414945 14 H 3.432755 3.712792 3.055937 3.917169 3.391952 15 H 2.646065 4.313557 3.874046 3.059334 2.468499 16 H 3.361922 4.798980 3.427491 2.480825 3.716083 11 12 13 14 15 11 H 0.000000 12 H 2.904353 0.000000 13 H 4.902847 3.715186 0.000000 14 H 4.400507 2.478215 1.807211 0.000000 15 H 3.704675 3.276658 2.923237 2.231300 0.000000 16 H 4.260235 4.301564 2.315212 2.884023 1.806970 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 0.015208 1.527847 0.191305 2 6 0 -1.037855 0.847062 -0.443139 3 6 0 -1.552680 -0.267007 0.200149 4 6 0 -0.019900 -1.525091 0.186039 5 6 0 1.030238 -0.843756 -0.450023 6 6 0 1.558087 0.263663 0.191933 7 1 0 0.483243 2.353571 -0.312405 8 1 0 -1.032320 0.817680 -1.531646 9 1 0 1.015397 -0.803801 -1.530687 10 1 0 1.700470 0.202347 1.257246 11 1 0 2.296612 0.867588 -0.304416 12 1 0 -0.027680 1.631325 1.260716 13 1 0 -2.288713 -0.868125 -0.302320 14 1 0 -1.663793 -0.230024 1.268766 15 1 0 0.062139 -1.644091 1.252250 16 1 0 -0.503932 -2.342777 -0.315086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6016490 4.1032181 2.5671572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1027329627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.592615362 A.U. after 15 cycles Convg = 0.5116D-08 -V/T = 2.0013 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 0.020732895 -0.001879806 -0.004090828 2 6 -0.010860649 0.014390567 0.002995891 3 6 0.008161904 -0.002025203 -0.002391145 4 6 -0.007185610 -0.000904901 0.019263413 5 6 0.001173280 -0.009652736 -0.011750229 6 6 -0.007290395 0.000134885 0.009680750 7 1 0.001727405 0.000485072 -0.001635514 8 1 -0.000177679 0.005115214 -0.011473537 9 1 -0.007864094 -0.003685592 0.002085819 10 1 0.001920324 0.000647639 -0.002057142 11 1 -0.000264961 -0.001388807 0.001203718 12 1 0.001172078 0.000094539 -0.001247783 13 1 0.000835057 0.000532537 -0.001896756 14 1 0.000370801 -0.000128694 -0.000692632 15 1 0.000389615 -0.001255161 -0.000918233 16 1 -0.002839972 -0.000479555 0.002924208 ------------------------------------------------------------------- Cartesian Forces: Max 0.020732895 RMS 0.006368015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016709369 RMS 0.004466616 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 --- -0.18571 0.00066 0.00735 0.00934 0.01604 Eigenvalues --- 0.02018 0.02171 0.02304 0.02364 0.02483 Eigenvalues --- 0.02712 0.02949 0.04018 0.04305 0.05238 Eigenvalues --- 0.05484 0.05956 0.06259 0.06489 0.06655 Eigenvalues --- 0.07215 0.08097 0.08800 0.10303 0.12836 Eigenvalues --- 0.14425 0.17385 0.28422 0.32212 0.32644 Eigenvalues --- 0.34898 0.35049 0.35229 0.35469 0.35688 Eigenvalues --- 0.35854 0.35879 0.36005 0.38405 0.40143 Eigenvalues --- 0.44571 0.797861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.59533 -0.54679 -0.23794 -0.23657 0.20939 R1 D35 D17 A25 D36 1 0.20399 -0.11968 0.10897 0.10165 -0.10078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05526 0.20399 0.00071 -0.18571 2 R2 -0.58197 -0.54679 0.00762 0.00066 3 R3 0.00406 -0.00351 -0.00136 0.00735 4 R4 0.00297 -0.00373 0.00029 0.00934 5 R5 -0.05217 -0.23794 0.00077 0.01604 6 R6 -0.00001 0.00004 -0.00027 0.02018 7 R7 0.57987 0.59533 -0.00087 0.02171 8 R8 -0.00414 0.00107 -0.00007 0.02304 9 R9 -0.00305 0.00432 -0.00078 0.02364 10 R10 -0.05475 -0.23657 -0.00021 0.02483 11 R11 -0.00305 0.00399 -0.00032 0.02712 12 R12 -0.00414 0.00117 0.00112 0.02949 13 R13 0.05146 0.20939 0.00095 0.04018 14 R14 -0.00002 0.00298 -0.00007 0.04305 15 R15 0.00297 -0.00413 0.00151 0.05238 16 R16 0.00406 -0.00348 -0.00003 0.05484 17 A1 0.11183 0.08242 -0.00058 0.05956 18 A2 -0.04582 -0.02758 0.00111 0.06259 19 A3 -0.02206 -0.03576 0.00196 0.06489 20 A4 0.04066 -0.00692 -0.00111 0.06655 21 A5 0.00298 0.03259 -0.00097 0.07215 22 A6 -0.02435 0.00029 -0.00348 0.08097 23 A7 0.00309 0.02379 -0.00705 0.08800 24 A8 -0.00816 -0.01841 -0.00013 0.10303 25 A9 0.00541 -0.00804 0.01213 0.12836 26 A10 -0.10606 -0.09147 -0.01097 0.14425 27 A11 0.04286 0.04040 0.00043 0.17385 28 A12 0.02030 0.02555 0.00091 0.28422 29 A13 -0.04394 -0.01156 0.00405 0.32212 30 A14 -0.00414 -0.00387 0.00112 0.32644 31 A15 0.02468 -0.00534 0.00006 0.34898 32 A16 -0.11025 -0.08654 0.00046 0.35049 33 A17 -0.00524 -0.01733 -0.00029 0.35229 34 A18 -0.04058 -0.00809 0.00107 0.35469 35 A19 0.02452 0.03499 0.00239 0.35688 36 A20 0.04518 0.03708 0.00074 0.35854 37 A21 0.02569 -0.00503 -0.00031 0.35879 38 A22 -0.00343 0.00091 0.00049 0.36005 39 A23 0.00838 -0.01209 -0.01640 0.38405 40 A24 -0.00602 0.00007 0.00089 0.40143 41 A25 0.10614 0.10165 0.00436 0.44571 42 A26 0.00452 0.02059 0.03219 0.79786 43 A27 0.04286 -0.00941 0.000001000.00000 44 A28 -0.02272 -0.04204 0.000001000.00000 45 A29 -0.04319 -0.02556 0.000001000.00000 46 A30 -0.02610 -0.00010 0.000001000.00000 47 D1 0.06022 0.05034 0.000001000.00000 48 D2 0.05780 0.05758 0.000001000.00000 49 D3 0.16567 0.08506 0.000001000.00000 50 D4 0.16324 0.09230 0.000001000.00000 51 D5 -0.00314 -0.02470 0.000001000.00000 52 D6 -0.00556 -0.01746 0.000001000.00000 53 D7 0.00029 -0.00144 0.000001000.00000 54 D8 -0.00795 0.00679 0.000001000.00000 55 D9 0.00778 0.00372 0.000001000.00000 56 D10 -0.00869 0.00141 0.000001000.00000 57 D11 -0.01693 0.00965 0.000001000.00000 58 D12 -0.00121 0.00657 0.000001000.00000 59 D13 0.00858 -0.00460 0.000001000.00000 60 D14 0.00034 0.00364 0.000001000.00000 61 D15 0.01607 0.00056 0.000001000.00000 62 D16 0.05981 0.05117 0.000001000.00000 63 D17 0.16591 0.10897 0.000001000.00000 64 D18 -0.00235 0.00015 0.000001000.00000 65 D19 0.05763 0.04035 0.000001000.00000 66 D20 0.16372 0.09815 0.000001000.00000 67 D21 -0.00454 -0.01066 0.000001000.00000 68 D22 0.00052 -0.00877 0.000001000.00000 69 D23 -0.00884 -0.00434 0.000001000.00000 70 D24 0.00821 -0.01489 0.000001000.00000 71 D25 -0.00731 -0.00175 0.000001000.00000 72 D26 -0.01667 0.00268 0.000001000.00000 73 D27 0.00038 -0.00787 0.000001000.00000 74 D28 0.00812 -0.01063 0.000001000.00000 75 D29 -0.00124 -0.00620 0.000001000.00000 76 D30 0.01581 -0.01675 0.000001000.00000 77 D31 -0.06167 -0.06730 0.000001000.00000 78 D32 -0.05782 -0.04841 0.000001000.00000 79 D33 0.00022 -0.00982 0.000001000.00000 80 D34 0.00408 0.00908 0.000001000.00000 81 D35 -0.16737 -0.11968 0.000001000.00000 82 D36 -0.16351 -0.10078 0.000001000.00000 83 D37 -0.05827 -0.03102 0.000001000.00000 84 D38 0.00290 0.03931 0.000001000.00000 85 D39 -0.16487 -0.07785 0.000001000.00000 86 D40 -0.05722 -0.05377 0.000001000.00000 87 D41 0.00395 0.01656 0.000001000.00000 88 D42 -0.16383 -0.10060 0.000001000.00000 RFO step: Lambda0=2.687922374D-06 Lambda=-1.02552812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.08000466 RMS(Int)= 0.00395308 Iteration 2 RMS(Cart)= 0.00421334 RMS(Int)= 0.00188204 Iteration 3 RMS(Cart)= 0.00001391 RMS(Int)= 0.00188200 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00188200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65567 -0.01394 0.00000 -0.05280 -0.05381 2.60187 R2 3.76935 0.01614 0.00000 -0.06447 -0.06378 3.70556 R3 2.03056 0.00030 0.00000 0.00506 0.00506 2.03561 R4 2.03195 0.00025 0.00000 0.00225 0.00225 2.03420 R5 2.61849 0.00579 0.00000 0.05599 0.05519 2.67368 R6 2.05776 -0.00925 0.00000 -0.00451 -0.00451 2.05325 R7 3.74737 0.01671 0.00000 -0.06045 -0.06111 3.68626 R8 2.03140 -0.00007 0.00000 0.00387 0.00387 2.03527 R9 2.03148 0.00031 0.00000 0.00550 0.00550 2.03699 R10 2.65342 -0.01076 0.00000 -0.03424 -0.03385 2.61958 R11 2.03328 0.00022 0.00000 0.00290 0.00290 2.03618 R12 2.03005 0.00028 0.00000 0.00530 0.00530 2.03534 R13 2.61651 0.00525 0.00000 0.04986 0.05122 2.66773 R14 2.04375 -0.00371 0.00000 -0.00143 -0.00143 2.04232 R15 2.03435 -0.00014 0.00000 0.00067 0.00067 2.03503 R16 2.03223 -0.00029 0.00000 0.00024 0.00024 2.03247 A1 1.84703 -0.00315 0.00000 -0.04101 -0.04203 1.80500 A2 2.07948 -0.00163 0.00000 -0.03584 -0.03548 2.04400 A3 2.05526 0.00103 0.00000 0.02199 0.02287 2.07813 A4 1.72163 0.00735 0.00000 0.07816 0.07800 1.79963 A5 1.66246 -0.00263 0.00000 0.03150 0.03230 1.69475 A6 1.99286 -0.00022 0.00000 -0.02387 -0.02635 1.96651 A7 2.04689 0.00646 0.00000 -0.00683 -0.00632 2.04056 A8 2.04941 -0.00297 0.00000 -0.01145 -0.01274 2.03667 A9 2.03116 -0.00241 0.00000 0.03547 0.03557 2.06672 A10 1.79220 0.00451 0.00000 0.09549 0.09516 1.88736 A11 2.07943 0.00033 0.00000 -0.04115 -0.04789 2.03154 A12 2.06262 -0.00202 0.00000 -0.05563 -0.06326 1.99936 A13 1.74279 0.00076 0.00000 0.02679 0.02983 1.77262 A14 1.67980 -0.00250 0.00000 0.07393 0.07520 1.75501 A15 1.99666 0.00000 0.00000 -0.01306 -0.02005 1.97662 A16 1.84778 -0.00279 0.00000 0.00393 0.00477 1.85255 A17 1.69315 -0.00486 0.00000 0.03055 0.03041 1.72356 A18 1.70919 0.00876 0.00000 0.06835 0.06806 1.77724 A19 2.03256 0.00306 0.00000 -0.00209 -0.00409 2.02847 A20 2.08864 -0.00309 0.00000 -0.02321 -0.02399 2.06466 A21 1.99592 -0.00067 0.00000 -0.03632 -0.03875 1.95717 A22 2.05239 0.00476 0.00000 -0.05644 -0.05731 1.99508 A23 2.04914 -0.00237 0.00000 -0.00670 -0.00585 2.04328 A24 2.02524 -0.00139 0.00000 0.04318 0.04285 2.06809 A25 1.78430 0.00547 0.00000 0.14435 0.14587 1.93016 A26 1.70996 -0.00513 0.00000 -0.02244 -0.02194 1.68802 A27 1.74684 0.00037 0.00000 -0.04486 -0.04678 1.70005 A28 2.05293 -0.00085 0.00000 -0.03019 -0.03238 2.02056 A29 2.09090 -0.00084 0.00000 -0.00874 -0.00935 2.08155 A30 1.98001 0.00106 0.00000 -0.01045 -0.01206 1.96796 D1 1.15253 -0.00718 0.00000 -0.08564 -0.08550 1.06703 D2 -1.39860 -0.00820 0.00000 -0.12689 -0.12604 -1.52464 D3 3.06695 -0.00099 0.00000 -0.03435 -0.03485 3.03211 D4 0.51582 -0.00202 0.00000 -0.07561 -0.07538 0.44044 D5 -0.67788 -0.00249 0.00000 -0.10787 -0.10765 -0.78553 D6 3.05418 -0.00352 0.00000 -0.14912 -0.14819 2.90599 D7 0.00604 -0.00136 0.00000 -0.02118 -0.02181 -0.01577 D8 -2.09930 -0.00033 0.00000 -0.02358 -0.02462 -2.12392 D9 2.16527 -0.00017 0.00000 0.00408 0.00287 2.16814 D10 -2.15326 -0.00164 0.00000 -0.00093 0.00025 -2.15301 D11 2.02458 -0.00061 0.00000 -0.00333 -0.00256 2.02202 D12 0.00597 -0.00045 0.00000 0.02432 0.02493 0.03090 D13 2.11456 -0.00213 0.00000 0.00327 0.00270 2.11725 D14 0.00922 -0.00111 0.00000 0.00088 -0.00012 0.00910 D15 -2.00939 -0.00094 0.00000 0.02853 0.02737 -1.98202 D16 -1.13084 0.00209 0.00000 0.04360 0.04615 -1.08469 D17 -3.03409 -0.00199 0.00000 -0.03519 -0.03084 -3.06493 D18 0.68963 0.00110 0.00000 0.16956 0.16643 0.85606 D19 1.42645 0.00287 0.00000 0.06875 0.07081 1.49726 D20 -0.47679 -0.00121 0.00000 -0.01004 -0.00619 -0.48298 D21 -3.03625 0.00189 0.00000 0.19471 0.19108 -2.84517 D22 0.00970 -0.00264 0.00000 -0.04898 -0.04620 -0.03650 D23 2.10598 -0.00212 0.00000 -0.03782 -0.03651 2.06947 D24 -2.15451 -0.00207 0.00000 -0.05472 -0.05300 -2.20750 D25 2.15778 -0.00039 0.00000 -0.04958 -0.04759 2.11019 D26 -2.02912 0.00012 0.00000 -0.03842 -0.03790 -2.06703 D27 -0.00643 0.00018 0.00000 -0.05532 -0.05439 -0.06082 D28 -2.09810 -0.00086 0.00000 -0.03928 -0.03956 -2.13766 D29 -0.00182 -0.00034 0.00000 -0.02812 -0.02987 -0.03169 D30 2.02087 -0.00028 0.00000 -0.04502 -0.04636 1.97452 D31 1.15707 -0.00774 0.00000 -0.11920 -0.11834 1.03874 D32 -1.39088 -0.00897 0.00000 -0.09992 -0.10040 -1.49127 D33 -0.70086 -0.00157 0.00000 -0.15737 -0.15605 -0.85691 D34 3.03437 -0.00280 0.00000 -0.13808 -0.13811 2.89626 D35 3.06102 -0.00026 0.00000 -0.04230 -0.04195 3.01907 D36 0.51307 -0.00149 0.00000 -0.02301 -0.02401 0.48906 D37 -1.13074 0.00235 0.00000 0.07637 0.07630 -1.05445 D38 0.71725 -0.00076 0.00000 0.12583 0.12493 0.84218 D39 -3.03856 -0.00149 0.00000 0.03675 0.03608 -3.00248 D40 1.42525 0.00319 0.00000 0.04112 0.04105 1.46631 D41 -3.00994 0.00008 0.00000 0.09059 0.08969 -2.92025 D42 -0.48256 -0.00065 0.00000 0.00150 0.00084 -0.48172 Item Value Threshold Converged? Maximum Force 0.016709 0.000450 NO RMS Force 0.004467 0.000300 NO Maximum Displacement 0.273587 0.001800 NO RMS Displacement 0.079648 0.001200 NO Predicted change in Energy=-6.737269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606376 2.703784 0.070399 2 6 0 1.397476 1.579256 -0.002461 3 6 0 0.780462 0.390564 -0.458648 4 6 0 -0.636498 -0.078690 0.797221 5 6 0 -0.590832 0.873825 1.803320 6 6 0 -0.784021 2.199392 1.357842 7 1 0 1.042736 3.583093 0.513978 8 1 0 2.199557 1.498725 0.726051 9 1 0 0.100069 0.698451 2.615672 10 1 0 -1.624587 2.355422 0.703017 11 1 0 -0.636689 3.012245 2.046566 12 1 0 -0.050165 2.935443 -0.750600 13 1 0 1.386258 -0.499793 -0.443168 14 1 0 0.210540 0.501750 -1.366809 15 1 0 -1.476799 -0.021466 0.125194 16 1 0 -0.383722 -1.095852 1.045287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376848 0.000000 3 C 2.379323 1.414850 0.000000 4 C 3.132916 2.743233 1.950687 0.000000 5 C 2.790174 2.777021 2.688956 1.386219 0.000000 6 C 1.960899 2.644603 3.003181 2.350684 1.411701 7 H 1.077199 2.099503 3.347690 4.038404 3.416297 8 H 2.102444 1.086531 2.155310 3.245999 3.055696 9 H 3.279653 3.051836 3.163727 2.110270 1.080748 10 H 2.344942 3.198906 3.315779 2.628706 2.115288 11 H 2.354908 3.223321 3.893279 3.333877 2.152698 12 H 1.076453 2.120052 2.692877 3.438682 3.326424 13 H 3.336896 2.125275 1.077017 2.409862 3.292783 14 H 2.659173 2.105060 1.077928 2.395289 3.290950 15 H 3.430686 3.292426 2.367671 1.077498 2.098236 16 H 4.045730 3.380332 2.413830 1.077057 2.120645 6 7 8 9 10 6 C 0.000000 7 H 2.442085 0.000000 8 H 3.129190 2.393282 0.000000 9 H 2.148622 3.691463 2.935805 0.000000 10 H 1.076889 2.942367 3.918996 3.062391 0.000000 11 H 1.075536 2.344177 3.475455 2.494060 1.792339 12 H 2.350711 1.792496 3.050558 4.044563 2.219962 13 H 3.903761 4.207624 2.454100 3.527970 4.304785 14 H 3.360783 3.704670 3.054539 3.988865 3.329860 15 H 2.632788 4.414982 4.023382 3.034350 2.450575 16 H 3.334151 4.920325 3.675197 2.433040 3.683502 11 12 13 14 15 11 H 0.000000 12 H 2.859028 0.000000 13 H 4.756627 3.736131 0.000000 14 H 4.321054 2.523993 1.799586 0.000000 15 H 3.687934 3.397884 2.957859 2.312346 0.000000 16 H 4.235919 4.425812 2.388224 2.953589 1.787651 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 -1.457483 0.596880 0.195047 2 6 0 -1.228153 -0.605735 -0.434902 3 6 0 -0.297547 -1.480446 0.173912 4 6 0 1.440085 -0.594430 0.202049 5 6 0 1.261156 0.625194 -0.432071 6 6 0 0.302046 1.462269 0.178105 7 1 0 -2.084306 1.307647 -0.317066 8 1 0 -1.312581 -0.613213 -1.518122 9 1 0 1.344095 0.636167 -1.509576 10 1 0 0.394533 1.580484 1.244483 11 1 0 0.005392 2.369872 -0.316899 12 1 0 -1.601695 0.609399 1.261723 13 1 0 -0.069511 -2.385943 -0.362781 14 1 0 -0.455409 -1.639036 1.228358 15 1 0 1.588912 -0.559188 1.268638 16 1 0 2.069948 -1.328582 -0.271600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6912803 4.0116363 2.5441430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7619357387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590232436 A.U. after 16 cycles Convg = 0.4184D-08 -V/T = 2.0013 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 0.013244384 0.015264525 -0.007119627 2 6 -0.009712567 -0.021374318 0.002995436 3 6 0.026143377 0.005305568 -0.006768267 4 6 -0.008066131 -0.019366893 0.000025966 5 6 0.012112457 0.030501820 -0.012572036 6 6 -0.015941113 -0.004622756 0.030417949 7 1 -0.002797498 0.000666157 0.001106548 8 1 -0.003163333 -0.001104579 -0.007690936 9 1 -0.005529476 0.002141365 0.000749467 10 1 0.002830857 0.000494826 -0.003273504 11 1 -0.003244982 -0.001583727 0.003654484 12 1 -0.002287984 -0.003420823 0.001336424 13 1 -0.001424102 -0.001090290 -0.001509028 14 1 -0.006028235 -0.003313026 0.003639242 15 1 0.003652559 0.001609848 -0.004733527 16 1 0.000211788 -0.000107699 -0.000258591 ------------------------------------------------------------------- Cartesian Forces: Max 0.030501820 RMS 0.010141623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019151045 RMS 0.005541600 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 --- -0.18503 0.00441 0.00802 0.01011 0.01595 Eigenvalues --- 0.02037 0.02219 0.02351 0.02390 0.02595 Eigenvalues --- 0.02843 0.03246 0.03933 0.04511 0.05185 Eigenvalues --- 0.05419 0.05919 0.06224 0.06444 0.06611 Eigenvalues --- 0.07168 0.08023 0.09022 0.10218 0.13452 Eigenvalues --- 0.16335 0.17498 0.28161 0.32207 0.32539 Eigenvalues --- 0.34897 0.35046 0.35226 0.35468 0.35710 Eigenvalues --- 0.35861 0.35879 0.36006 0.39972 0.40688 Eigenvalues --- 0.45020 0.788021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.60457 -0.54068 -0.24541 -0.22864 0.20718 R1 D17 D35 A10 D42 1 0.20402 0.10910 -0.10906 -0.10449 -0.09875 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05069 0.20402 -0.00666 -0.18503 2 R2 -0.58500 -0.54068 -0.00118 0.00441 3 R3 0.00400 -0.00396 0.00081 0.00802 4 R4 0.00291 -0.00393 -0.00082 0.01011 5 R5 -0.05581 -0.24541 0.00090 0.01595 6 R6 -0.00003 -0.00053 0.00090 0.02037 7 R7 0.57867 0.60457 -0.00016 0.02219 8 R8 -0.00421 0.00071 -0.00013 0.02351 9 R9 -0.00311 0.00377 -0.00139 0.02390 10 R10 -0.05093 -0.22864 -0.00136 0.02595 11 R11 -0.00311 0.00374 -0.00147 0.02843 12 R12 -0.00421 0.00066 0.00703 0.03246 13 R13 0.05546 0.20718 0.00133 0.03933 14 R14 -0.00007 0.00315 -0.00682 0.04511 15 R15 0.00291 -0.00417 0.00191 0.05185 16 R16 0.00399 -0.00355 0.00236 0.05419 17 A1 0.10647 0.07608 0.00175 0.05919 18 A2 -0.04955 -0.02623 0.00076 0.06224 19 A3 -0.02367 -0.03782 0.00080 0.06444 20 A4 0.04665 -0.00734 -0.00382 0.06611 21 A5 0.00226 0.02967 -0.00073 0.07168 22 A6 -0.02833 -0.00057 -0.00166 0.08023 23 A7 -0.00327 0.02170 0.00469 0.09022 24 A8 -0.00591 -0.01605 -0.00129 0.10218 25 A9 0.00737 -0.01115 0.00547 0.13452 26 A10 -0.11153 -0.10449 0.01223 0.16335 27 A11 0.05490 0.05373 0.02254 0.17498 28 A12 0.03447 0.04418 0.00209 0.28161 29 A13 -0.04357 -0.01612 0.00335 0.32207 30 A14 -0.00639 -0.01473 0.00182 0.32539 31 A15 0.03384 0.00400 -0.00019 0.34897 32 A16 -0.10394 -0.07938 -0.00002 0.35046 33 A17 -0.00640 -0.02197 -0.00010 0.35226 34 A18 -0.04507 -0.01964 -0.00127 0.35468 35 A19 0.02790 0.03807 -0.00183 0.35710 36 A20 0.05222 0.04343 -0.00104 0.35861 37 A21 0.03076 0.00341 -0.00115 0.35879 38 A22 0.00222 0.01120 -0.00084 0.36006 39 A23 0.00496 -0.01399 -0.01134 0.39972 40 A24 -0.00735 -0.00475 -0.02062 0.40688 41 A25 0.11464 0.09098 0.02288 0.45020 42 A26 0.00340 0.02325 0.02652 0.78802 43 A27 0.03888 -0.00576 0.000001000.00000 44 A28 -0.02987 -0.04507 0.000001000.00000 45 A29 -0.05113 -0.02748 0.000001000.00000 46 A30 -0.02783 -0.00101 0.000001000.00000 47 D1 0.05659 0.05428 0.000001000.00000 48 D2 0.05747 0.06775 0.000001000.00000 49 D3 0.15968 0.08272 0.000001000.00000 50 D4 0.16056 0.09618 0.000001000.00000 51 D5 -0.00544 -0.01557 0.000001000.00000 52 D6 -0.00456 -0.00211 0.000001000.00000 53 D7 0.00013 0.00119 0.000001000.00000 54 D8 -0.00929 0.00738 0.000001000.00000 55 D9 0.01132 0.00495 0.000001000.00000 56 D10 -0.01034 0.00102 0.000001000.00000 57 D11 -0.01976 0.00720 0.000001000.00000 58 D12 0.00085 0.00478 0.000001000.00000 59 D13 0.00730 -0.00595 0.000001000.00000 60 D14 -0.00212 0.00023 0.000001000.00000 61 D15 0.01849 -0.00219 0.000001000.00000 62 D16 0.06397 0.04824 0.000001000.00000 63 D17 0.16341 0.10910 0.000001000.00000 64 D18 0.00557 -0.01086 0.000001000.00000 65 D19 0.05871 0.03320 0.000001000.00000 66 D20 0.15815 0.09406 0.000001000.00000 67 D21 0.00031 -0.02590 0.000001000.00000 68 D22 0.00006 -0.00503 0.000001000.00000 69 D23 -0.00847 -0.00045 0.000001000.00000 70 D24 0.01004 -0.00875 0.000001000.00000 71 D25 -0.01070 0.00044 0.000001000.00000 72 D26 -0.01923 0.00503 0.000001000.00000 73 D27 -0.00072 -0.00327 0.000001000.00000 74 D28 0.00980 -0.00505 0.000001000.00000 75 D29 0.00127 -0.00046 0.000001000.00000 76 D30 0.01977 -0.00876 0.000001000.00000 77 D31 -0.06095 -0.05158 0.000001000.00000 78 D32 -0.05802 -0.03859 0.000001000.00000 79 D33 -0.00220 0.00607 0.000001000.00000 80 D34 0.00073 0.01906 0.000001000.00000 81 D35 -0.16319 -0.10906 0.000001000.00000 82 D36 -0.16026 -0.09608 0.000001000.00000 83 D37 -0.05807 -0.03859 0.000001000.00000 84 D38 0.00241 0.02301 0.000001000.00000 85 D39 -0.16300 -0.08224 0.000001000.00000 86 D40 -0.05639 -0.05510 0.000001000.00000 87 D41 0.00409 0.00649 0.000001000.00000 88 D42 -0.16132 -0.09875 0.000001000.00000 RFO step: Lambda0=2.393110925D-04 Lambda=-1.03224143D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04764391 RMS(Int)= 0.00180684 Iteration 2 RMS(Cart)= 0.00157903 RMS(Int)= 0.00098352 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00098352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60187 0.01423 0.00000 0.03934 0.03916 2.64103 R2 3.70556 0.01348 0.00000 0.01102 0.01141 3.71697 R3 2.03561 -0.00013 0.00000 -0.00318 -0.00318 2.03243 R4 2.03420 -0.00036 0.00000 0.00050 0.00050 2.03470 R5 2.67368 -0.00870 0.00000 -0.03412 -0.03503 2.63865 R6 2.05325 -0.00741 0.00000 -0.01179 -0.01179 2.04146 R7 3.68626 0.00347 0.00000 0.00626 0.00586 3.69213 R8 2.03527 0.00008 0.00000 -0.00169 -0.00169 2.03358 R9 2.03699 -0.00022 0.00000 -0.00237 -0.00237 2.03461 R10 2.61958 0.01915 0.00000 0.02082 0.02152 2.64110 R11 2.03618 0.00019 0.00000 -0.00095 -0.00095 2.03523 R12 2.03534 0.00009 0.00000 -0.00246 -0.00246 2.03288 R13 2.66773 -0.01381 0.00000 -0.03096 -0.03056 2.63717 R14 2.04232 -0.00332 0.00000 0.01463 0.01463 2.05694 R15 2.03503 -0.00015 0.00000 -0.00034 -0.00034 2.03469 R16 2.03247 0.00070 0.00000 0.00054 0.00054 2.03301 A1 1.80500 0.00230 0.00000 0.02578 0.02614 1.83113 A2 2.04400 0.00330 0.00000 0.02218 0.02193 2.06593 A3 2.07813 -0.00264 0.00000 -0.04364 -0.04430 2.03383 A4 1.79963 -0.00320 0.00000 -0.05772 -0.05742 1.74221 A5 1.69475 -0.00196 0.00000 0.05406 0.05477 1.74952 A6 1.96651 0.00093 0.00000 0.00558 0.00640 1.97290 A7 2.04056 0.01409 0.00000 0.03225 0.03227 2.07283 A8 2.03667 -0.00533 0.00000 -0.00527 -0.00526 2.03141 A9 2.06672 -0.00685 0.00000 -0.02540 -0.02543 2.04129 A10 1.88736 -0.00728 0.00000 -0.04703 -0.04682 1.84054 A11 2.03154 0.00007 0.00000 0.03562 0.03261 2.06415 A12 1.99936 0.00726 0.00000 0.06558 0.06298 2.06234 A13 1.77262 0.00614 0.00000 -0.04043 -0.03940 1.73322 A14 1.75501 -0.00706 0.00000 -0.04549 -0.04393 1.71107 A15 1.97662 -0.00130 0.00000 -0.00334 -0.00735 1.96927 A16 1.85255 0.00047 0.00000 -0.00393 -0.00232 1.85023 A17 1.72356 -0.00287 0.00000 -0.03812 -0.03878 1.68478 A18 1.77724 -0.00159 0.00000 -0.02901 -0.02919 1.74805 A19 2.02847 -0.00025 0.00000 0.02623 0.02546 2.05394 A20 2.06466 0.00236 0.00000 0.01354 0.01270 2.07735 A21 1.95717 0.00050 0.00000 0.00843 0.00715 1.96432 A22 1.99508 0.01647 0.00000 0.07098 0.07051 2.06559 A23 2.04328 -0.00611 0.00000 -0.01250 -0.01344 2.02984 A24 2.06809 -0.00636 0.00000 -0.01331 -0.01505 2.05304 A25 1.93016 -0.01172 0.00000 -0.08137 -0.08015 1.85002 A26 1.68802 -0.00312 0.00000 -0.00472 -0.00458 1.68344 A27 1.70005 0.01189 0.00000 0.08919 0.08791 1.78796 A28 2.02056 0.00444 0.00000 0.02128 0.01971 2.04026 A29 2.08155 -0.00157 0.00000 -0.01762 -0.01561 2.06595 A30 1.96796 -0.00059 0.00000 -0.00238 -0.00294 1.96502 D1 1.06703 0.00118 0.00000 0.03440 0.03388 1.10091 D2 -1.52464 -0.00003 0.00000 0.03976 0.03933 -1.48531 D3 3.03211 0.00034 0.00000 -0.00861 -0.00874 3.02337 D4 0.44044 -0.00087 0.00000 -0.00325 -0.00329 0.43715 D5 -0.78553 0.00315 0.00000 -0.03013 -0.02980 -0.81533 D6 2.90599 0.00194 0.00000 -0.02476 -0.02435 2.88163 D7 -0.01577 0.00259 0.00000 -0.00931 -0.00949 -0.02526 D8 -2.12392 0.00340 0.00000 -0.00154 -0.00276 -2.12668 D9 2.16814 0.00238 0.00000 -0.01487 -0.01676 2.15138 D10 -2.15301 -0.00069 0.00000 -0.02016 -0.01960 -2.17261 D11 2.02202 0.00011 0.00000 -0.01239 -0.01287 2.00915 D12 0.03090 -0.00090 0.00000 -0.02572 -0.02687 0.00403 D13 2.11725 -0.00025 0.00000 -0.02886 -0.02738 2.08987 D14 0.00910 0.00055 0.00000 -0.02109 -0.02065 -0.01155 D15 -1.98202 -0.00046 0.00000 -0.03442 -0.03465 -2.01667 D16 -1.08469 0.00545 0.00000 0.00358 0.00427 -1.08041 D17 -3.06493 0.00268 0.00000 0.06605 0.06769 -2.99724 D18 0.85606 -0.00381 0.00000 -0.04627 -0.04779 0.80827 D19 1.49726 0.00734 0.00000 0.00505 0.00545 1.50271 D20 -0.48298 0.00456 0.00000 0.06752 0.06887 -0.41411 D21 -2.84517 -0.00193 0.00000 -0.04480 -0.04661 -2.89178 D22 -0.03650 0.00349 0.00000 0.01473 0.01472 -0.02178 D23 2.06947 0.00216 0.00000 0.02586 0.02559 2.09506 D24 -2.20750 0.00139 0.00000 0.01547 0.01548 -2.19202 D25 2.11019 0.00347 0.00000 0.01294 0.01309 2.12328 D26 -2.06703 0.00213 0.00000 0.02408 0.02396 -2.04307 D27 -0.06082 0.00136 0.00000 0.01369 0.01385 -0.04697 D28 -2.13766 0.00172 0.00000 -0.01785 -0.01775 -2.15542 D29 -0.03169 0.00038 0.00000 -0.00672 -0.00688 -0.03858 D30 1.97452 -0.00038 0.00000 -0.01711 -0.01699 1.95752 D31 1.03874 0.00342 0.00000 0.04695 0.04666 1.08540 D32 -1.49127 -0.00060 0.00000 -0.01788 -0.01872 -1.51000 D33 -0.85691 0.00672 0.00000 0.08315 0.08339 -0.77352 D34 2.89626 0.00271 0.00000 0.01832 0.01801 2.91427 D35 3.01907 0.00303 0.00000 0.01499 0.01506 3.03413 D36 0.48906 -0.00098 0.00000 -0.04985 -0.05033 0.43873 D37 -1.05445 0.00480 0.00000 -0.00436 -0.00527 -1.05972 D38 0.84218 -0.00405 0.00000 -0.05011 -0.05087 0.79130 D39 -3.00248 -0.00094 0.00000 -0.04866 -0.05001 -3.05249 D40 1.46631 0.00913 0.00000 0.06236 0.06214 1.52845 D41 -2.92025 0.00028 0.00000 0.01661 0.01654 -2.90372 D42 -0.48172 0.00339 0.00000 0.01805 0.01740 -0.46432 Item Value Threshold Converged? Maximum Force 0.019151 0.000450 NO RMS Force 0.005542 0.000300 NO Maximum Displacement 0.161882 0.001800 NO RMS Displacement 0.047669 0.001200 NO Predicted change in Energy=-5.504057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589572 2.697395 0.081797 2 6 0 1.380928 1.549302 -0.012229 3 6 0 0.802702 0.372043 -0.491189 4 6 0 -0.613904 -0.067157 0.780672 5 6 0 -0.566588 0.921845 1.767052 6 6 0 -0.806252 2.244345 1.391476 7 1 0 1.007595 3.568987 0.553304 8 1 0 2.165855 1.445610 0.722735 9 1 0 0.122583 0.748188 2.591486 10 1 0 -1.645257 2.421388 0.740300 11 1 0 -0.688158 3.015530 2.132230 12 1 0 -0.020026 2.932736 -0.773965 13 1 0 1.375720 -0.537049 -0.434211 14 1 0 0.195917 0.428460 -1.378798 15 1 0 -1.427045 -0.031847 0.075351 16 1 0 -0.333479 -1.073628 1.036850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397571 0.000000 3 C 2.404371 1.396312 0.000000 4 C 3.095081 2.687190 1.953791 0.000000 5 C 2.707280 2.711524 2.697571 1.397608 0.000000 6 C 1.966936 2.690210 3.104622 2.398567 1.395530 7 H 1.075516 2.130336 3.369481 3.987794 3.310377 8 H 2.112448 1.080294 2.117627 3.165261 2.971729 9 H 3.211857 3.000758 3.179140 2.118077 1.088488 10 H 2.346117 3.237998 3.421825 2.694100 2.113380 11 H 2.436817 3.321092 4.011610 3.366776 2.128768 12 H 1.076719 2.111114 2.704439 3.430589 3.286210 13 H 3.368371 2.128605 1.076124 2.378096 3.278184 14 H 2.726971 2.127922 1.076671 2.358973 3.274326 15 H 3.393456 3.223727 2.335779 1.076997 2.124091 16 H 3.998095 3.304470 2.390768 1.075755 2.137626 6 7 8 9 10 6 C 0.000000 7 H 2.397342 0.000000 8 H 3.149383 2.424666 0.000000 9 H 2.131020 3.590869 2.855449 0.000000 10 H 1.076710 2.896476 3.934085 3.058063 0.000000 11 H 1.075820 2.382205 3.549186 2.451338 1.790674 12 H 2.404406 1.795121 3.038047 4.014829 2.279441 13 H 3.978730 4.239131 2.427710 3.518100 4.388408 14 H 3.460665 3.775546 3.054782 3.983812 3.442711 15 H 2.701596 4.372861 3.938390 3.056262 2.551105 16 H 3.370196 4.856560 3.562569 2.438012 3.744842 11 12 13 14 15 11 H 0.000000 12 H 2.983157 0.000000 13 H 4.844278 3.755388 0.000000 14 H 4.449926 2.585315 1.793429 0.000000 15 H 3.750095 3.389660 2.893159 2.227204 0.000000 16 H 4.248161 4.407749 2.318038 2.893421 1.790439 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 -0.874281 1.284338 0.192181 2 6 0 -1.343426 0.123516 -0.428786 3 6 0 -1.084352 -1.110741 0.170528 4 6 0 0.862088 -1.277793 0.198136 5 6 0 1.356777 -0.123659 -0.415513 6 6 0 1.084881 1.110310 0.176853 7 1 0 -0.979408 2.220077 -0.327507 8 1 0 -1.394069 0.143019 -1.507716 9 1 0 1.445842 -0.154362 -1.499917 10 1 0 1.220879 1.179511 1.242695 11 1 0 1.392899 2.003386 -0.337859 12 1 0 -1.050720 1.368249 1.251025 13 1 0 -1.327959 -2.004408 -0.377247 14 1 0 -1.258860 -1.208575 1.228449 15 1 0 0.962958 -1.358403 1.267364 16 1 0 0.978319 -2.224325 -0.299676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450337 4.1349832 2.5394240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6700627652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.594833530 A.U. after 15 cycles Convg = 0.4822D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018519434 0.002097190 -0.008969492 2 6 -0.006768421 0.001075054 0.001316790 3 6 0.016875671 0.001962810 -0.007217973 4 6 -0.011226666 -0.003838087 0.012177383 5 6 0.005356554 -0.002628562 -0.003582940 6 6 -0.012856641 -0.004972381 0.012167772 7 1 0.001761289 0.000269710 -0.001297578 8 1 0.000002862 -0.000133239 -0.003650606 9 1 -0.008035489 0.002015664 -0.003803908 10 1 0.001699163 0.000124755 -0.002830838 11 1 0.001567293 -0.000051477 -0.000029567 12 1 -0.006371404 -0.001397812 0.003748986 13 1 0.002499128 0.001536624 -0.002262113 14 1 -0.003101490 0.001306536 0.002450927 15 1 0.001025312 0.002196677 -0.000835989 16 1 -0.000946595 0.000436538 0.002619147 ------------------------------------------------------------------- Cartesian Forces: Max 0.018519434 RMS 0.005968135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016319285 RMS 0.003169718 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18745 0.00665 0.00879 0.01538 0.01628 Eigenvalues --- 0.02007 0.02245 0.02311 0.02425 0.02627 Eigenvalues --- 0.02850 0.03677 0.04091 0.05066 0.05301 Eigenvalues --- 0.05450 0.05950 0.06229 0.06501 0.06774 Eigenvalues --- 0.07270 0.08027 0.09150 0.10545 0.13480 Eigenvalues --- 0.16330 0.19583 0.28369 0.32386 0.32570 Eigenvalues --- 0.34898 0.35047 0.35228 0.35480 0.35712 Eigenvalues --- 0.35862 0.35887 0.36006 0.39990 0.40892 Eigenvalues --- 0.45155 0.796901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60618 -0.53307 -0.24427 -0.23330 0.20498 R13 D17 D35 D20 D36 1 0.20358 0.11889 -0.11041 0.10853 -0.10768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05221 0.20498 0.00273 -0.18745 2 R2 -0.58286 -0.53307 -0.00117 0.00665 3 R3 0.00410 -0.00392 -0.00098 0.00879 4 R4 0.00302 -0.00348 0.00169 0.01538 5 R5 -0.05240 -0.24427 -0.00038 0.01628 6 R6 0.00000 -0.00080 0.00152 0.02007 7 R7 0.58307 0.60618 -0.00110 0.02245 8 R8 -0.00410 0.00049 -0.00185 0.02311 9 R9 -0.00301 0.00332 0.00130 0.02425 10 R10 -0.05347 -0.23330 0.00024 0.02627 11 R11 -0.00301 0.00339 -0.00062 0.02850 12 R12 -0.00410 0.00048 0.00133 0.03677 13 R13 0.05368 0.20358 -0.00313 0.04091 14 R14 0.00000 0.00158 -0.00112 0.05066 15 R15 0.00302 -0.00391 0.00238 0.05301 16 R16 0.00410 -0.00341 0.00013 0.05450 17 A1 0.10884 0.08365 0.00145 0.05950 18 A2 -0.04762 -0.02456 0.00031 0.06229 19 A3 -0.02944 -0.04580 0.00128 0.06501 20 A4 0.04493 -0.01352 0.00047 0.06774 21 A5 0.00329 0.03521 -0.00158 0.07270 22 A6 -0.02979 -0.00045 -0.00228 0.08027 23 A7 0.00101 0.02536 0.00230 0.09150 24 A8 -0.00675 -0.01559 -0.00038 0.10545 25 A9 0.00581 -0.01258 0.00133 0.13480 26 A10 -0.10845 -0.09997 0.00189 0.16330 27 A11 0.04572 0.04771 -0.00675 0.19583 28 A12 0.02735 0.04406 -0.00087 0.28369 29 A13 -0.04455 -0.02006 -0.00286 0.32386 30 A14 -0.00209 -0.01852 0.00242 0.32570 31 A15 0.02731 -0.00345 0.00018 0.34898 32 A16 -0.10967 -0.08552 0.00001 0.35047 33 A17 -0.00119 -0.02384 -0.00023 0.35228 34 A18 -0.04387 -0.01739 0.00087 0.35480 35 A19 0.02435 0.03942 -0.00017 0.35712 36 A20 0.04965 0.04143 0.00018 0.35862 37 A21 0.02661 -0.00010 0.00061 0.35887 38 A22 -0.00098 0.01390 -0.00027 0.36006 39 A23 0.00585 -0.01207 0.00032 0.39990 40 A24 -0.00492 -0.00275 0.00206 0.40892 41 A25 0.10923 0.08520 0.00011 0.45155 42 A26 0.00304 0.01664 0.02748 0.79690 43 A27 0.04409 0.00714 0.000001000.00000 44 A28 -0.02557 -0.03894 0.000001000.00000 45 A29 -0.05293 -0.03320 0.000001000.00000 46 A30 -0.02854 -0.00194 0.000001000.00000 47 D1 0.05747 0.05310 0.000001000.00000 48 D2 0.05554 0.06256 0.000001000.00000 49 D3 0.16323 0.08087 0.000001000.00000 50 D4 0.16130 0.09033 0.000001000.00000 51 D5 -0.00106 -0.02071 0.000001000.00000 52 D6 -0.00300 -0.01125 0.000001000.00000 53 D7 -0.00244 -0.00539 0.000001000.00000 54 D8 -0.00868 0.00463 0.000001000.00000 55 D9 0.01034 0.00012 0.000001000.00000 56 D10 -0.01061 -0.00426 0.000001000.00000 57 D11 -0.01685 0.00575 0.000001000.00000 58 D12 0.00218 0.00125 0.000001000.00000 59 D13 0.00710 -0.00978 0.000001000.00000 60 D14 0.00086 0.00023 0.000001000.00000 61 D15 0.01988 -0.00428 0.000001000.00000 62 D16 0.05840 0.05027 0.000001000.00000 63 D17 0.16395 0.11889 0.000001000.00000 64 D18 -0.00237 -0.01730 0.000001000.00000 65 D19 0.05641 0.03990 0.000001000.00000 66 D20 0.16196 0.10853 0.000001000.00000 67 D21 -0.00436 -0.02766 0.000001000.00000 68 D22 0.00027 -0.00612 0.000001000.00000 69 D23 -0.00761 0.00062 0.000001000.00000 70 D24 0.01060 -0.00900 0.000001000.00000 71 D25 -0.00927 0.00037 0.000001000.00000 72 D26 -0.01715 0.00711 0.000001000.00000 73 D27 0.00107 -0.00251 0.000001000.00000 74 D28 0.00829 -0.01241 0.000001000.00000 75 D29 0.00041 -0.00567 0.000001000.00000 76 D30 0.01863 -0.01529 0.000001000.00000 77 D31 -0.05610 -0.04962 0.000001000.00000 78 D32 -0.05451 -0.04689 0.000001000.00000 79 D33 0.00362 0.01555 0.000001000.00000 80 D34 0.00521 0.01828 0.000001000.00000 81 D35 -0.16308 -0.11041 0.000001000.00000 82 D36 -0.16148 -0.10768 0.000001000.00000 83 D37 -0.05682 -0.03290 0.000001000.00000 84 D38 0.00216 0.02186 0.000001000.00000 85 D39 -0.16188 -0.08485 0.000001000.00000 86 D40 -0.05506 -0.03847 0.000001000.00000 87 D41 0.00392 0.01630 0.000001000.00000 88 D42 -0.16012 -0.09042 0.000001000.00000 RFO step: Lambda0=3.975331020D-05 Lambda=-2.63827525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02319068 RMS(Int)= 0.00057654 Iteration 2 RMS(Cart)= 0.00052823 RMS(Int)= 0.00027870 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64103 -0.00392 0.00000 -0.01514 -0.01506 2.62596 R2 3.71697 0.01246 0.00000 0.05558 0.05560 3.77257 R3 2.03243 0.00033 0.00000 0.00038 0.00038 2.03281 R4 2.03470 0.00032 0.00000 -0.00026 -0.00026 2.03445 R5 2.63865 -0.00340 0.00000 0.00315 0.00308 2.64173 R6 2.04146 -0.00247 0.00000 0.00918 0.00918 2.05064 R7 3.69213 0.01632 0.00000 0.04124 0.04122 3.73335 R8 2.03358 -0.00009 0.00000 -0.00126 -0.00126 2.03232 R9 2.03461 -0.00020 0.00000 -0.00386 -0.00386 2.03075 R10 2.64110 -0.00478 0.00000 -0.00884 -0.00878 2.63232 R11 2.03523 -0.00015 0.00000 -0.00160 -0.00160 2.03363 R12 2.03288 -0.00003 0.00000 -0.00157 -0.00157 2.03131 R13 2.63717 -0.00240 0.00000 -0.00334 -0.00340 2.63377 R14 2.05694 -0.00829 0.00000 -0.00837 -0.00837 2.04857 R15 2.03469 0.00041 0.00000 -0.00040 -0.00040 2.03429 R16 2.03301 0.00011 0.00000 0.00003 0.00003 2.03304 A1 1.83113 0.00162 0.00000 -0.00747 -0.00750 1.82364 A2 2.06593 -0.00130 0.00000 0.01143 0.01091 2.07684 A3 2.03383 0.00241 0.00000 0.02662 0.02590 2.05973 A4 1.74221 0.00329 0.00000 -0.01558 -0.01536 1.72684 A5 1.74952 -0.00778 0.00000 -0.04682 -0.04661 1.70291 A6 1.97290 0.00062 0.00000 0.00726 0.00601 1.97891 A7 2.07283 0.00201 0.00000 -0.01690 -0.01715 2.05568 A8 2.03141 0.00002 0.00000 0.01236 0.01246 2.04387 A9 2.04129 -0.00145 0.00000 0.01285 0.01289 2.05418 A10 1.84054 0.00118 0.00000 0.00667 0.00648 1.84702 A11 2.06415 -0.00143 0.00000 0.00082 0.00062 2.06477 A12 2.06234 0.00010 0.00000 0.02785 0.02730 2.08964 A13 1.73322 0.00443 0.00000 -0.00442 -0.00426 1.72896 A14 1.71107 -0.00493 0.00000 -0.06359 -0.06327 1.64780 A15 1.96927 0.00091 0.00000 0.00861 0.00758 1.97685 A16 1.85023 -0.00006 0.00000 -0.02068 -0.02091 1.82932 A17 1.68478 -0.00266 0.00000 -0.00544 -0.00556 1.67922 A18 1.74805 0.00337 0.00000 -0.00878 -0.00855 1.73951 A19 2.05394 -0.00024 0.00000 -0.00022 -0.00039 2.05355 A20 2.07735 -0.00125 0.00000 0.00765 0.00735 2.08470 A21 1.96432 0.00112 0.00000 0.01552 0.01537 1.97969 A22 2.06559 0.00240 0.00000 -0.00744 -0.00773 2.05786 A23 2.02984 0.00034 0.00000 0.01724 0.01721 2.04706 A24 2.05304 -0.00222 0.00000 0.00693 0.00672 2.05975 A25 1.85002 0.00080 0.00000 -0.01089 -0.01130 1.83872 A26 1.68344 -0.00373 0.00000 -0.01387 -0.01356 1.66988 A27 1.78796 0.00061 0.00000 -0.02274 -0.02268 1.76528 A28 2.04026 0.00094 0.00000 0.01735 0.01709 2.05735 A29 2.06595 -0.00041 0.00000 0.00325 0.00289 2.06884 A30 1.96502 0.00094 0.00000 0.01150 0.01100 1.97602 D1 1.10091 -0.00389 0.00000 0.02300 0.02273 1.12364 D2 -1.48531 -0.00446 0.00000 0.00344 0.00326 -1.48204 D3 3.02337 0.00064 0.00000 0.00424 0.00388 3.02725 D4 0.43715 0.00007 0.00000 -0.01531 -0.01559 0.42156 D5 -0.81533 0.00339 0.00000 0.07200 0.07231 -0.74303 D6 2.88163 0.00283 0.00000 0.05244 0.05284 2.93447 D7 -0.02526 0.00020 0.00000 -0.02385 -0.02407 -0.04933 D8 -2.12668 0.00044 0.00000 -0.03384 -0.03395 -2.16063 D9 2.15138 0.00041 0.00000 -0.03664 -0.03678 2.11461 D10 -2.17261 -0.00040 0.00000 -0.02691 -0.02682 -2.19944 D11 2.00915 -0.00017 0.00000 -0.03690 -0.03670 1.97245 D12 0.00403 -0.00019 0.00000 -0.03970 -0.03952 -0.03550 D13 2.08987 0.00018 0.00000 -0.01705 -0.01721 2.07266 D14 -0.01155 0.00042 0.00000 -0.02704 -0.02708 -0.03863 D15 -2.01667 0.00040 0.00000 -0.02984 -0.02991 -2.04658 D16 -1.08041 0.00374 0.00000 -0.00540 -0.00520 -1.08561 D17 -2.99724 -0.00182 0.00000 -0.00481 -0.00458 -3.00182 D18 0.80827 -0.00150 0.00000 -0.06602 -0.06633 0.74195 D19 1.50271 0.00478 0.00000 0.01405 0.01417 1.51689 D20 -0.41411 -0.00078 0.00000 0.01463 0.01479 -0.39932 D21 -2.89178 -0.00046 0.00000 -0.04658 -0.04695 -2.93874 D22 -0.02178 -0.00013 0.00000 -0.02626 -0.02624 -0.04802 D23 2.09506 -0.00148 0.00000 -0.03508 -0.03501 2.06005 D24 -2.19202 -0.00029 0.00000 -0.02215 -0.02219 -2.21422 D25 2.12328 0.00066 0.00000 -0.02479 -0.02500 2.09828 D26 -2.04307 -0.00070 0.00000 -0.03360 -0.03378 -2.07684 D27 -0.04697 0.00050 0.00000 -0.02068 -0.02096 -0.06792 D28 -2.15542 0.00141 0.00000 -0.03251 -0.03243 -2.18785 D29 -0.03858 0.00006 0.00000 -0.04132 -0.04121 -0.07978 D30 1.95752 0.00125 0.00000 -0.02840 -0.02838 1.92914 D31 1.08540 -0.00291 0.00000 0.04270 0.04252 1.12792 D32 -1.51000 -0.00314 0.00000 0.00948 0.00931 -1.50069 D33 -0.77352 0.00048 0.00000 0.06249 0.06247 -0.71104 D34 2.91427 0.00025 0.00000 0.02927 0.02926 2.94354 D35 3.03413 0.00063 0.00000 0.02098 0.02079 3.05492 D36 0.43873 0.00040 0.00000 -0.01224 -0.01242 0.42631 D37 -1.05972 0.00204 0.00000 -0.02270 -0.02268 -1.08240 D38 0.79130 -0.00156 0.00000 -0.03837 -0.03857 0.75273 D39 -3.05249 0.00092 0.00000 0.01212 0.01232 -3.04017 D40 1.52845 0.00310 0.00000 0.01409 0.01400 1.54245 D41 -2.90372 -0.00050 0.00000 -0.00159 -0.00189 -2.90561 D42 -0.46432 0.00198 0.00000 0.04890 0.04900 -0.41533 Item Value Threshold Converged? Maximum Force 0.016319 0.000450 NO RMS Force 0.003170 0.000300 NO Maximum Displacement 0.078843 0.001800 NO RMS Displacement 0.023240 0.001200 NO Predicted change in Energy=-1.380559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599769 2.692183 0.062781 2 6 0 1.399780 1.557810 -0.001778 3 6 0 0.822635 0.380129 -0.485736 4 6 0 -0.632132 -0.064513 0.774798 5 6 0 -0.556578 0.912526 1.764765 6 6 0 -0.810870 2.233068 1.398727 7 1 0 0.989749 3.579385 0.529638 8 1 0 2.188169 1.466042 0.738206 9 1 0 0.126649 0.734715 2.587423 10 1 0 -1.643736 2.422308 0.743465 11 1 0 -0.663200 3.006983 2.131308 12 1 0 -0.053310 2.898306 -0.767901 13 1 0 1.389917 -0.531023 -0.417916 14 1 0 0.178900 0.416351 -1.345456 15 1 0 -1.432752 0.009875 0.059556 16 1 0 -0.362829 -1.077998 1.010979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389600 0.000000 3 C 2.386658 1.397943 0.000000 4 C 3.102245 2.713608 1.975601 0.000000 5 C 2.720490 2.713743 2.692662 1.392963 0.000000 6 C 1.996357 2.702658 3.106915 2.387491 1.393729 7 H 1.075717 2.130092 3.360677 3.996072 3.320964 8 H 2.117224 1.085153 2.131179 3.209056 2.982254 9 H 3.229449 3.000385 3.170872 2.121349 1.084058 10 H 2.359974 3.250497 3.429929 2.684884 2.122359 11 H 2.443971 3.302430 3.994620 3.357852 2.128961 12 H 1.076583 2.120222 2.681065 3.390170 3.257452 13 H 3.353276 2.129904 1.075457 2.393508 3.261406 14 H 2.709184 2.144515 1.074628 2.320448 3.234283 15 H 3.365402 3.228483 2.349724 1.076149 2.119008 16 H 4.004990 3.328656 2.402418 1.074922 2.137268 6 7 8 9 10 6 C 0.000000 7 H 2.410418 0.000000 8 H 3.165257 2.438428 0.000000 9 H 2.130024 3.615462 2.864316 0.000000 10 H 1.076498 2.884405 3.949427 3.063073 0.000000 11 H 1.075837 2.371758 3.527824 2.448491 1.797054 12 H 2.389710 1.798735 3.056790 3.996462 2.245051 13 H 3.972890 4.237151 2.441740 3.497141 4.390218 14 H 3.436662 3.765400 3.079068 3.946089 3.421908 15 H 2.668840 4.339457 3.961321 3.057325 2.516362 16 H 3.363666 4.873640 3.613051 2.451671 3.736901 11 12 13 14 15 11 H 0.000000 12 H 2.964657 0.000000 13 H 4.819888 3.737069 0.000000 14 H 4.416831 2.558826 1.795664 0.000000 15 H 3.723845 3.306143 2.913419 2.176397 0.000000 16 H 4.246461 4.367059 2.326594 2.842417 1.798168 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 -1.137174 1.060896 0.209869 2 6 0 -1.350328 -0.152514 -0.432928 3 6 0 -0.835771 -1.306242 0.165726 4 6 0 1.124295 -1.062705 0.208525 5 6 0 1.346041 0.154066 -0.432291 6 6 0 0.843379 1.307831 0.166571 7 1 0 -1.429928 1.970842 -0.283548 8 1 0 -1.417513 -0.133264 -1.515828 9 1 0 1.433925 0.138031 -1.512662 10 1 0 0.960719 1.414328 1.231342 11 1 0 0.925130 2.239900 -0.364455 12 1 0 -1.261074 1.095514 1.278737 13 1 0 -0.879803 -2.229231 -0.384508 14 1 0 -0.925587 -1.440719 1.228117 15 1 0 1.221415 -1.088021 1.279983 16 1 0 1.430065 -1.975375 -0.270009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706372 4.0851953 2.5386978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5371375719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.596463325 A.U. after 15 cycles Convg = 0.7021D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014403415 0.007167845 -0.003967374 2 6 -0.008939181 -0.002882006 -0.002471966 3 6 0.015453757 -0.001878509 -0.000936014 4 6 -0.005822424 -0.004738043 0.011094905 5 6 -0.001118719 0.002558133 -0.005857726 6 6 -0.008527974 -0.004052623 0.014868007 7 1 0.001720661 0.000177272 -0.001917405 8 1 -0.002590882 0.000073888 -0.007149789 9 1 -0.005943585 0.001160969 -0.002546979 10 1 0.001642369 -0.000739664 -0.001728973 11 1 -0.000159809 -0.000315821 0.000193762 12 1 -0.002432028 -0.001989753 0.002122008 13 1 0.002444078 0.000963631 -0.002976768 14 1 0.001055865 0.003783288 -0.000900319 15 1 0.000433498 0.000915700 -0.000080764 16 1 -0.001619043 -0.000204307 0.002255395 ------------------------------------------------------------------- Cartesian Forces: Max 0.015453757 RMS 0.005230348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015353542 RMS 0.003190136 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18828 -0.00647 0.00851 0.01487 0.01594 Eigenvalues --- 0.01942 0.02193 0.02393 0.02558 0.02716 Eigenvalues --- 0.02854 0.03849 0.04696 0.05266 0.05406 Eigenvalues --- 0.05656 0.06002 0.06256 0.06673 0.06765 Eigenvalues --- 0.07599 0.07997 0.09238 0.10634 0.13555 Eigenvalues --- 0.16352 0.19666 0.28420 0.32399 0.32600 Eigenvalues --- 0.34899 0.35048 0.35229 0.35483 0.35712 Eigenvalues --- 0.35862 0.35891 0.36006 0.39978 0.40890 Eigenvalues --- 0.45076 0.782261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.61245 -0.51920 -0.24603 -0.23401 0.20351 R13 D17 D20 D36 D35 1 0.20160 0.12414 0.12014 -0.11789 -0.10681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05257 0.20351 0.00272 -0.18828 2 R2 -0.58399 -0.51920 0.00623 -0.00647 3 R3 0.00402 -0.00407 -0.00057 0.00851 4 R4 0.00294 -0.00366 -0.00077 0.01487 5 R5 -0.05357 -0.24603 0.00027 0.01594 6 R6 -0.00003 -0.00130 0.00100 0.01942 7 R7 0.57990 0.61245 0.00074 0.02193 8 R8 -0.00418 0.00039 -0.00003 0.02393 9 R9 -0.00309 0.00269 0.00031 0.02558 10 R10 -0.05293 -0.23401 0.00004 0.02716 11 R11 -0.00309 0.00298 0.00040 0.02854 12 R12 -0.00418 0.00021 0.00001 0.03849 13 R13 0.05354 0.20160 0.00165 0.04696 14 R14 -0.00003 0.00104 0.00027 0.05266 15 R15 0.00294 -0.00427 0.00038 0.05406 16 R16 0.00402 -0.00346 0.00005 0.05656 17 A1 0.10992 0.08259 0.00020 0.06002 18 A2 -0.04531 -0.02021 0.00034 0.06256 19 A3 -0.02390 -0.04017 -0.00157 0.06673 20 A4 0.04362 -0.01988 -0.00048 0.06765 21 A5 0.00131 0.03219 -0.00178 0.07599 22 A6 -0.02600 0.00246 -0.00104 0.07997 23 A7 0.00141 0.02674 0.00164 0.09238 24 A8 -0.00749 -0.01516 0.00017 0.10634 25 A9 0.00545 -0.01121 0.00217 0.13555 26 A10 -0.10798 -0.10047 -0.00002 0.16352 27 A11 0.04414 0.04734 0.00053 0.19666 28 A12 0.02237 0.04584 -0.00145 0.28420 29 A13 -0.04340 -0.02107 0.00137 0.32399 30 A14 -0.00182 -0.02812 0.00029 0.32600 31 A15 0.02354 -0.00701 -0.00013 0.34899 32 A16 -0.10788 -0.08895 -0.00006 0.35048 33 A17 -0.00324 -0.02757 -0.00012 0.35229 34 A18 -0.04320 -0.01796 -0.00021 0.35483 35 A19 0.02221 0.03877 0.00015 0.35712 36 A20 0.04669 0.04114 -0.00031 0.35862 37 A21 0.02537 0.00077 -0.00079 0.35891 38 A22 -0.00218 0.01568 -0.00027 0.36006 39 A23 0.00731 -0.00910 0.00036 0.39978 40 A24 -0.00568 -0.00087 -0.00161 0.40890 41 A25 0.11014 0.08203 0.00543 0.45076 42 A26 0.00257 0.01229 0.02814 0.78226 43 A27 0.04279 0.00750 0.000001000.00000 44 A28 -0.02406 -0.03394 0.000001000.00000 45 A29 -0.04851 -0.03171 0.000001000.00000 46 A30 -0.02640 0.00132 0.000001000.00000 47 D1 0.05610 0.05900 0.000001000.00000 48 D2 0.05560 0.06186 0.000001000.00000 49 D3 0.16314 0.08087 0.000001000.00000 50 D4 0.16263 0.08372 0.000001000.00000 51 D5 -0.00495 -0.01510 0.000001000.00000 52 D6 -0.00545 -0.01225 0.000001000.00000 53 D7 -0.00304 -0.01369 0.000001000.00000 54 D8 -0.00909 -0.00492 0.000001000.00000 55 D9 0.00903 -0.01105 0.000001000.00000 56 D10 -0.01073 -0.01290 0.000001000.00000 57 D11 -0.01677 -0.00413 0.000001000.00000 58 D12 0.00135 -0.01026 0.000001000.00000 59 D13 0.00626 -0.01867 0.000001000.00000 60 D14 0.00021 -0.00990 0.000001000.00000 61 D15 0.01833 -0.01603 0.000001000.00000 62 D16 0.06194 0.05372 0.000001000.00000 63 D17 0.16667 0.12414 0.000001000.00000 64 D18 -0.00219 -0.02746 0.000001000.00000 65 D19 0.05844 0.04972 0.000001000.00000 66 D20 0.16318 0.12014 0.000001000.00000 67 D21 -0.00569 -0.03146 0.000001000.00000 68 D22 0.00164 -0.01310 0.000001000.00000 69 D23 -0.00641 -0.00707 0.000001000.00000 70 D24 0.01041 -0.01646 0.000001000.00000 71 D25 -0.00915 -0.00769 0.000001000.00000 72 D26 -0.01720 -0.00166 0.000001000.00000 73 D27 -0.00038 -0.01105 0.000001000.00000 74 D28 0.00777 -0.02409 0.000001000.00000 75 D29 -0.00027 -0.01806 0.000001000.00000 76 D30 0.01654 -0.02746 0.000001000.00000 77 D31 -0.05930 -0.04229 0.000001000.00000 78 D32 -0.05653 -0.05337 0.000001000.00000 79 D33 0.00178 0.02951 0.000001000.00000 80 D34 0.00456 0.01843 0.000001000.00000 81 D35 -0.16589 -0.10681 0.000001000.00000 82 D36 -0.16311 -0.11789 0.000001000.00000 83 D37 -0.05733 -0.03574 0.000001000.00000 84 D38 0.00404 0.01566 0.000001000.00000 85 D39 -0.16270 -0.08604 0.000001000.00000 86 D40 -0.05627 -0.02697 0.000001000.00000 87 D41 0.00510 0.02443 0.000001000.00000 88 D42 -0.16165 -0.07727 0.000001000.00000 RFO step: Lambda0=3.917758269D-05 Lambda=-1.06515533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.07917767 RMS(Int)= 0.00328846 Iteration 2 RMS(Cart)= 0.00393665 RMS(Int)= 0.00091411 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00091409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62596 -0.00050 0.00000 -0.01210 -0.01179 2.61417 R2 3.77257 0.01303 0.00000 0.19386 0.19366 3.96623 R3 2.03281 -0.00006 0.00000 -0.00478 -0.00478 2.02802 R4 2.03445 -0.00054 0.00000 -0.00246 -0.00246 2.03199 R5 2.64173 -0.00522 0.00000 -0.01972 -0.01932 2.62241 R6 2.05064 -0.00676 0.00000 -0.02038 -0.02038 2.03026 R7 3.73335 0.01535 0.00000 0.12164 0.12182 3.85517 R8 2.03232 0.00029 0.00000 0.00049 0.00049 2.03281 R9 2.03075 0.00022 0.00000 -0.00034 -0.00034 2.03042 R10 2.63232 -0.00151 0.00000 0.00813 0.00785 2.64017 R11 2.03363 -0.00021 0.00000 -0.00469 -0.00469 2.02894 R12 2.03131 0.00028 0.00000 -0.00377 -0.00377 2.02753 R13 2.63377 -0.00352 0.00000 -0.03009 -0.03051 2.60326 R14 2.04857 -0.00587 0.00000 -0.01106 -0.01106 2.03751 R15 2.03429 -0.00035 0.00000 -0.00688 -0.00688 2.02740 R16 2.03304 -0.00012 0.00000 -0.00199 -0.00199 2.03105 A1 1.82364 0.00007 0.00000 -0.05114 -0.05125 1.77239 A2 2.07684 -0.00013 0.00000 0.03574 0.03421 2.11105 A3 2.05973 -0.00009 0.00000 -0.01374 -0.01426 2.04547 A4 1.72684 0.00329 0.00000 -0.04068 -0.03961 1.68723 A5 1.70291 -0.00385 0.00000 0.02929 0.02888 1.73179 A6 1.97891 0.00049 0.00000 0.01705 0.01694 1.99585 A7 2.05568 0.00746 0.00000 0.04730 0.04442 2.10010 A8 2.04387 -0.00266 0.00000 -0.01319 -0.01413 2.02974 A9 2.05418 -0.00387 0.00000 0.01156 0.01074 2.06492 A10 1.84702 -0.00139 0.00000 -0.05988 -0.06081 1.78621 A11 2.06477 -0.00044 0.00000 -0.00180 -0.00145 2.06332 A12 2.08964 -0.00219 0.00000 -0.03421 -0.03315 2.05649 A13 1.72896 0.00532 0.00000 0.01524 0.01452 1.74348 A14 1.64780 -0.00030 0.00000 0.08263 0.08270 1.73050 A15 1.97685 0.00072 0.00000 0.01865 0.01679 1.99364 A16 1.82932 0.00038 0.00000 0.00116 -0.00062 1.82869 A17 1.67922 -0.00200 0.00000 -0.01532 -0.01480 1.66441 A18 1.73951 0.00312 0.00000 -0.05283 -0.05171 1.68780 A19 2.05355 -0.00071 0.00000 -0.01288 -0.01273 2.04081 A20 2.08470 -0.00071 0.00000 0.03433 0.03368 2.11838 A21 1.97969 0.00051 0.00000 0.01747 0.01617 1.99586 A22 2.05786 0.00615 0.00000 0.00634 0.00452 2.06237 A23 2.04706 -0.00228 0.00000 0.01753 0.01502 2.06208 A24 2.05975 -0.00338 0.00000 0.02915 0.02716 2.08691 A25 1.83872 -0.00043 0.00000 -0.03250 -0.03379 1.80493 A26 1.66988 -0.00317 0.00000 -0.03822 -0.03773 1.63215 A27 1.76528 0.00249 0.00000 -0.01631 -0.01521 1.75006 A28 2.05735 0.00057 0.00000 0.03194 0.03092 2.08828 A29 2.06884 -0.00047 0.00000 0.00459 0.00313 2.07197 A30 1.97602 0.00057 0.00000 0.01815 0.01674 1.99276 D1 1.12364 -0.00284 0.00000 0.11770 0.11749 1.24113 D2 -1.48204 -0.00337 0.00000 0.02783 0.02818 -1.45387 D3 3.02725 0.00121 0.00000 0.04955 0.04857 3.07582 D4 0.42156 0.00068 0.00000 -0.04031 -0.04074 0.38082 D5 -0.74303 0.00183 0.00000 0.12059 0.12022 -0.62281 D6 2.93447 0.00129 0.00000 0.03073 0.03090 2.96537 D7 -0.04933 0.00097 0.00000 -0.08655 -0.08489 -0.13422 D8 -2.16063 0.00168 0.00000 -0.09722 -0.09614 -2.25677 D9 2.11461 0.00142 0.00000 -0.10271 -0.10142 2.01319 D10 -2.19944 -0.00027 0.00000 -0.09061 -0.09091 -2.29034 D11 1.97245 0.00044 0.00000 -0.10128 -0.10215 1.87030 D12 -0.03550 0.00018 0.00000 -0.10677 -0.10743 -0.14293 D13 2.07266 -0.00059 0.00000 -0.10621 -0.10579 1.96688 D14 -0.03863 0.00012 0.00000 -0.11688 -0.11704 -0.15567 D15 -2.04658 -0.00014 0.00000 -0.12237 -0.12231 -2.16890 D16 -1.08561 0.00372 0.00000 -0.01171 -0.01273 -1.09834 D17 -3.00182 -0.00171 0.00000 0.01068 0.01008 -2.99174 D18 0.74195 0.00145 0.00000 0.03528 0.03476 0.77670 D19 1.51689 0.00466 0.00000 0.07114 0.07097 1.58786 D20 -0.39932 -0.00077 0.00000 0.09353 0.09379 -0.30554 D21 -2.93874 0.00239 0.00000 0.11813 0.11846 -2.82028 D22 -0.04802 -0.00026 0.00000 -0.10921 -0.11028 -0.15830 D23 2.06005 -0.00166 0.00000 -0.12841 -0.12947 1.93058 D24 -2.21422 -0.00098 0.00000 -0.12457 -0.12522 -2.33944 D25 2.09828 0.00108 0.00000 -0.12687 -0.12776 1.97052 D26 -2.07684 -0.00032 0.00000 -0.14607 -0.14694 -2.22379 D27 -0.06792 0.00036 0.00000 -0.14223 -0.14270 -0.21062 D28 -2.18785 0.00259 0.00000 -0.08799 -0.08724 -2.27509 D29 -0.07978 0.00120 0.00000 -0.10719 -0.10643 -0.18621 D30 1.92914 0.00187 0.00000 -0.10335 -0.10218 1.82696 D31 1.12792 -0.00283 0.00000 0.09839 0.09821 1.22613 D32 -1.50069 -0.00280 0.00000 -0.01597 -0.01550 -1.51619 D33 -0.71104 -0.00036 0.00000 0.12151 0.12151 -0.58953 D34 2.94354 -0.00033 0.00000 0.00715 0.00779 2.95133 D35 3.05492 0.00099 0.00000 0.05010 0.04906 3.10398 D36 0.42631 0.00102 0.00000 -0.06426 -0.06466 0.36166 D37 -1.08240 0.00331 0.00000 0.02192 0.02314 -1.05925 D38 0.75273 -0.00055 0.00000 -0.03087 -0.03136 0.72137 D39 -3.04017 0.00074 0.00000 0.06266 0.06355 -2.97662 D40 1.54245 0.00364 0.00000 0.13362 0.13480 1.67725 D41 -2.90561 -0.00022 0.00000 0.08082 0.08030 -2.82531 D42 -0.41533 0.00107 0.00000 0.17435 0.17521 -0.24012 Item Value Threshold Converged? Maximum Force 0.015354 0.000450 NO RMS Force 0.003190 0.000300 NO Maximum Displacement 0.298504 0.001800 NO RMS Displacement 0.080033 0.001200 NO Predicted change in Energy=-6.414118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580813 2.685162 -0.006029 2 6 0 1.370963 1.549676 -0.001985 3 6 0 0.877240 0.350678 -0.496359 4 6 0 -0.673183 -0.038250 0.771237 5 6 0 -0.548142 0.910827 1.788857 6 6 0 -0.820855 2.227092 1.487498 7 1 0 0.930233 3.602356 0.428005 8 1 0 2.149016 1.513895 0.738030 9 1 0 0.090093 0.677847 2.626056 10 1 0 -1.661103 2.465850 0.864603 11 1 0 -0.581833 2.983162 2.213025 12 1 0 -0.089029 2.814817 -0.837131 13 1 0 1.463185 -0.539545 -0.350292 14 1 0 0.336862 0.375452 -1.424702 15 1 0 -1.443341 0.129158 0.042134 16 1 0 -0.440756 -1.072027 0.939912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383359 0.000000 3 C 2.403770 1.387719 0.000000 4 C 3.097357 2.701465 2.040068 0.000000 5 C 2.764854 2.701519 2.750945 1.397116 0.000000 6 C 2.098838 2.735236 3.215610 2.380464 1.377586 7 H 1.073184 2.143043 3.380928 3.992839 3.358845 8 H 2.093980 1.074369 2.119954 3.221034 2.956787 9 H 3.346339 3.050788 3.236683 2.129727 1.078205 10 H 2.415012 3.283865 3.573424 2.693551 2.123917 11 H 2.522845 3.282463 4.049645 3.349033 2.115567 12 H 1.075281 2.104668 2.668667 3.326872 3.275939 13 H 3.360927 2.120062 1.075715 2.464385 3.274901 14 H 2.721563 2.114779 1.074450 2.452241 3.375918 15 H 3.260779 3.152796 2.392518 1.073666 2.112683 16 H 4.006853 3.323073 2.413312 1.072925 2.159618 6 7 8 9 10 6 C 0.000000 7 H 2.465804 0.000000 8 H 3.144914 2.437872 0.000000 9 H 2.127511 3.753667 2.915952 0.000000 10 H 1.072856 2.863091 3.929280 3.060451 0.000000 11 H 1.074785 2.419926 3.433932 2.436505 1.802963 12 H 2.506968 1.805459 3.030243 4.073376 2.342882 13 H 4.030954 4.247955 2.423101 3.496579 4.502171 14 H 3.640026 3.767960 3.042592 4.069518 3.688163 15 H 2.622574 4.224436 3.912390 3.054363 2.486766 16 H 3.365785 4.898113 3.665333 2.487356 3.743192 11 12 13 14 15 11 H 0.000000 12 H 3.094292 0.000000 13 H 4.812707 3.728019 0.000000 14 H 4.569158 2.545020 1.805597 0.000000 15 H 3.687859 3.133694 3.008165 2.319783 0.000000 16 H 4.252678 4.288257 2.360753 2.879458 1.803892 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 -0.647043 1.427231 0.244576 2 6 0 -1.269406 0.402606 -0.445707 3 6 0 -1.354098 -0.866244 0.109821 4 6 0 0.607236 -1.404702 0.268269 5 6 0 1.306233 -0.412121 -0.423194 6 6 0 1.366904 0.847174 0.131998 7 1 0 -0.522712 2.396226 -0.199624 8 1 0 -1.287950 0.492446 -1.516153 9 1 0 1.441901 -0.532145 -1.486074 10 1 0 1.525448 0.954730 1.187609 11 1 0 1.765683 1.652670 -0.457335 12 1 0 -0.762950 1.441023 1.313503 13 1 0 -1.716779 -1.668784 -0.507881 14 1 0 -1.636507 -0.943336 1.143622 15 1 0 0.636530 -1.362680 1.340713 16 1 0 0.498380 -2.393809 -0.132961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5744340 3.9344595 2.4860829 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1479261231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.597663695 A.U. after 16 cycles Convg = 0.5037D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016162590 -0.001825686 -0.008780571 2 6 -0.001958133 0.017302063 -0.001870200 3 6 0.003557457 -0.003155215 0.003636319 4 6 0.004791616 -0.002011164 0.001129163 5 6 -0.008890722 -0.007227612 -0.006680730 6 6 -0.002628922 -0.000461789 0.013532966 7 1 0.003053243 -0.000298453 -0.000691690 8 1 0.001804933 -0.002246898 0.000275210 9 1 -0.000507719 0.002039539 -0.002176943 10 1 0.001903173 -0.000399833 -0.004827756 11 1 -0.001795178 0.000572826 0.000436752 12 1 -0.006222200 -0.000112019 0.003719359 13 1 0.001332686 0.000948510 -0.003080546 14 1 -0.006048310 -0.001579810 0.002171010 15 1 -0.001080543 -0.000737816 -0.001728005 16 1 -0.003473972 -0.000806644 0.004935660 ------------------------------------------------------------------- Cartesian Forces: Max 0.017302063 RMS 0.005178489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010217140 RMS 0.003258973 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 --- -0.18811 0.00228 0.00841 0.01534 0.01653 Eigenvalues --- 0.02132 0.02366 0.02439 0.02587 0.02735 Eigenvalues --- 0.02875 0.03862 0.04788 0.05344 0.05504 Eigenvalues --- 0.05799 0.06163 0.06386 0.06828 0.06977 Eigenvalues --- 0.08039 0.08118 0.09421 0.11173 0.13967 Eigenvalues --- 0.16590 0.20069 0.28583 0.32419 0.32797 Eigenvalues --- 0.34900 0.35052 0.35232 0.35491 0.35713 Eigenvalues --- 0.35867 0.35899 0.36017 0.39944 0.41307 Eigenvalues --- 0.45189 0.792571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.59922 -0.53105 -0.24212 -0.23658 0.20516 R13 D17 D36 D35 D20 1 0.20320 0.12242 -0.11422 -0.11354 0.11273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05248 0.20516 -0.00683 -0.18811 2 R2 -0.58785 -0.53105 -0.00365 0.00228 3 R3 0.00372 -0.00365 0.00040 0.00841 4 R4 0.00267 -0.00340 0.00001 0.01534 5 R5 -0.05323 -0.24212 0.00061 0.01653 6 R6 -0.00033 0.00063 -0.00109 0.02132 7 R7 0.57332 0.59922 -0.00205 0.02366 8 R8 -0.00443 0.00025 0.00056 0.02439 9 R9 -0.00337 0.00287 0.00108 0.02587 10 R10 -0.05482 -0.23658 0.00111 0.02735 11 R11 -0.00339 0.00355 0.00079 0.02875 12 R12 -0.00449 0.00064 -0.00033 0.03862 13 R13 0.05298 0.20320 0.00253 0.04788 14 R14 -0.00026 0.00180 -0.00232 0.05344 15 R15 0.00262 -0.00360 0.00132 0.05504 16 R16 0.00375 -0.00327 -0.00295 0.05799 17 A1 0.11305 0.09075 0.00304 0.06163 18 A2 -0.03965 -0.02199 0.00439 0.06386 19 A3 -0.02052 -0.03590 0.00055 0.06828 20 A4 0.03999 -0.01932 -0.00466 0.06977 21 A5 0.00045 0.02852 0.00407 0.08039 22 A6 -0.02405 0.00379 -0.00896 0.08118 23 A7 0.00923 0.03146 0.00086 0.09421 24 A8 -0.01333 -0.01826 0.00061 0.11173 25 A9 0.00278 -0.01515 0.00784 0.13967 26 A10 -0.10369 -0.09406 -0.00557 0.16590 27 A11 0.04003 0.04513 -0.00554 0.20069 28 A12 0.02765 0.05299 0.00064 0.28583 29 A13 -0.04480 -0.02155 0.00006 0.32419 30 A14 -0.00703 -0.03875 0.00725 0.32797 31 A15 0.02746 -0.00479 -0.00006 0.34900 32 A16 -0.10659 -0.09354 0.00092 0.35052 33 A17 -0.00492 -0.02646 -0.00038 0.35232 34 A18 -0.04191 -0.00843 0.00079 0.35491 35 A19 0.01687 0.03631 -0.00049 0.35713 36 A20 0.04444 0.03599 0.00111 0.35867 37 A21 0.02212 -0.00400 0.00138 0.35899 38 A22 -0.01171 0.00820 0.00191 0.36017 39 A23 0.01218 -0.00663 -0.00170 0.39944 40 A24 -0.00223 -0.00121 0.01085 0.41307 41 A25 0.11198 0.08402 0.00185 0.45189 42 A26 -0.00126 0.01374 0.01964 0.79257 43 A27 0.04228 0.00882 0.000001000.00000 44 A28 -0.01917 -0.03334 0.000001000.00000 45 A29 -0.04176 -0.02742 0.000001000.00000 46 A30 -0.02249 0.00292 0.000001000.00000 47 D1 0.05111 0.05051 0.000001000.00000 48 D2 0.05377 0.05957 0.000001000.00000 49 D3 0.16174 0.08003 0.000001000.00000 50 D4 0.16440 0.08909 0.000001000.00000 51 D5 -0.00952 -0.02431 0.000001000.00000 52 D6 -0.00686 -0.01525 0.000001000.00000 53 D7 -0.00943 -0.01053 0.000001000.00000 54 D8 -0.01340 0.00175 0.000001000.00000 55 D9 0.00351 -0.00577 0.000001000.00000 56 D10 -0.01160 -0.00608 0.000001000.00000 57 D11 -0.01556 0.00620 0.000001000.00000 58 D12 0.00135 -0.00131 0.000001000.00000 59 D13 0.00367 -0.01138 0.000001000.00000 60 D14 -0.00030 0.00090 0.000001000.00000 61 D15 0.01661 -0.00661 0.000001000.00000 62 D16 0.06855 0.05482 0.000001000.00000 63 D17 0.17245 0.12242 0.000001000.00000 64 D18 0.00655 -0.02917 0.000001000.00000 65 D19 0.06187 0.04514 0.000001000.00000 66 D20 0.16577 0.11273 0.000001000.00000 67 D21 -0.00013 -0.03885 0.000001000.00000 68 D22 0.00361 -0.00202 0.000001000.00000 69 D23 -0.00772 0.00306 0.000001000.00000 70 D24 0.00728 -0.00699 0.000001000.00000 71 D25 -0.00511 0.00660 0.000001000.00000 72 D26 -0.01644 0.01168 0.000001000.00000 73 D27 -0.00143 0.00164 0.000001000.00000 74 D28 0.00976 -0.01492 0.000001000.00000 75 D29 -0.00157 -0.00984 0.000001000.00000 76 D30 0.01343 -0.01989 0.000001000.00000 77 D31 -0.06284 -0.05216 0.000001000.00000 78 D32 -0.05765 -0.05283 0.000001000.00000 79 D33 -0.00087 0.02001 0.000001000.00000 80 D34 0.00432 0.01933 0.000001000.00000 81 D35 -0.17195 -0.11354 0.000001000.00000 82 D36 -0.16676 -0.11422 0.000001000.00000 83 D37 -0.05137 -0.03820 0.000001000.00000 84 D38 0.01096 0.01938 0.000001000.00000 85 D39 -0.15923 -0.09282 0.000001000.00000 86 D40 -0.05331 -0.03875 0.000001000.00000 87 D41 0.00903 0.01884 0.000001000.00000 88 D42 -0.16117 -0.09336 0.000001000.00000 RFO step: Lambda0=2.478584324D-04 Lambda=-5.86758708D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06909823 RMS(Int)= 0.00295221 Iteration 2 RMS(Cart)= 0.00306382 RMS(Int)= 0.00066087 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00066086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61417 -0.00803 0.00000 -0.01066 -0.01097 2.60320 R2 3.96623 0.01022 0.00000 -0.03009 -0.02991 3.93632 R3 2.02802 0.00046 0.00000 0.00010 0.00010 2.02813 R4 2.03199 0.00099 0.00000 0.00035 0.00035 2.03234 R5 2.62241 0.00755 0.00000 0.01639 0.01640 2.63881 R6 2.03026 0.00157 0.00000 0.01522 0.01522 2.04548 R7 3.85517 0.00299 0.00000 0.00409 0.00400 3.85917 R8 2.03281 -0.00048 0.00000 -0.00098 -0.00098 2.03183 R9 2.03042 0.00113 0.00000 0.00107 0.00107 2.03149 R10 2.64017 -0.00404 0.00000 -0.02807 -0.02823 2.61194 R11 2.02894 0.00183 0.00000 0.00719 0.00719 2.03612 R12 2.02753 0.00080 0.00000 0.00344 0.00344 2.03097 R13 2.60326 0.00193 0.00000 0.01819 0.01850 2.62176 R14 2.03751 -0.00243 0.00000 0.00319 0.00319 2.04071 R15 2.02740 0.00122 0.00000 0.00230 0.00230 2.02970 R16 2.03105 0.00030 0.00000 -0.00034 -0.00034 2.03071 A1 1.77239 -0.00010 0.00000 0.00949 0.00770 1.78009 A2 2.11105 -0.00273 0.00000 -0.00695 -0.00737 2.10369 A3 2.04547 0.00376 0.00000 0.02200 0.02079 2.06626 A4 1.68723 0.00575 0.00000 0.04987 0.05050 1.73774 A5 1.73179 -0.00856 0.00000 -0.10483 -0.10363 1.62816 A6 1.99585 0.00034 0.00000 0.00694 0.00785 2.00370 A7 2.10010 0.00276 0.00000 -0.00503 -0.00617 2.09394 A8 2.02974 0.00139 0.00000 0.02681 0.02709 2.05683 A9 2.06492 -0.00442 0.00000 -0.01790 -0.01727 2.04765 A10 1.78621 0.00537 0.00000 0.05141 0.05031 1.83652 A11 2.06332 -0.00199 0.00000 -0.01593 -0.01700 2.04632 A12 2.05649 0.00184 0.00000 0.04114 0.04254 2.09902 A13 1.74348 0.00217 0.00000 0.01989 0.02078 1.76426 A14 1.73050 -0.00804 0.00000 -0.11588 -0.11577 1.61474 A15 1.99364 0.00028 0.00000 -0.00062 -0.00144 1.99220 A16 1.82869 -0.00177 0.00000 -0.04594 -0.04703 1.78167 A17 1.66441 -0.00259 0.00000 0.00055 0.00028 1.66469 A18 1.68780 0.00713 0.00000 0.06988 0.07036 1.75816 A19 2.04081 0.00108 0.00000 -0.00339 -0.00382 2.03699 A20 2.11838 -0.00253 0.00000 -0.01630 -0.01522 2.10316 A21 1.99586 0.00000 0.00000 0.00839 0.00759 2.00345 A22 2.06237 0.00640 0.00000 0.03896 0.03825 2.10062 A23 2.06208 -0.00145 0.00000 -0.00411 -0.00434 2.05773 A24 2.08691 -0.00516 0.00000 -0.01705 -0.01744 2.06948 A25 1.80493 0.00144 0.00000 0.00706 0.00614 1.81107 A26 1.63215 -0.00423 0.00000 -0.08269 -0.08208 1.55008 A27 1.75006 0.00124 0.00000 0.06137 0.06204 1.81211 A28 2.08828 -0.00063 0.00000 0.01600 0.01553 2.10381 A29 2.07197 0.00083 0.00000 -0.01782 -0.01871 2.05325 A30 1.99276 0.00052 0.00000 0.00937 0.01078 2.00354 D1 1.24113 -0.00756 0.00000 -0.02547 -0.02547 1.21566 D2 -1.45387 -0.00576 0.00000 -0.03040 -0.03016 -1.48403 D3 3.07582 -0.00161 0.00000 0.03941 0.03899 3.11482 D4 0.38082 0.00019 0.00000 0.03448 0.03431 0.41513 D5 -0.62281 0.00124 0.00000 0.08477 0.08526 -0.53755 D6 2.96537 0.00304 0.00000 0.07984 0.08057 3.04594 D7 -0.13422 -0.00210 0.00000 -0.08936 -0.08907 -0.22329 D8 -2.25677 -0.00041 0.00000 -0.08144 -0.08205 -2.33882 D9 2.01319 -0.00016 0.00000 -0.08152 -0.08065 1.93254 D10 -2.29034 -0.00104 0.00000 -0.10072 -0.10111 -2.39146 D11 1.87030 0.00065 0.00000 -0.09280 -0.09410 1.77619 D12 -0.14293 0.00090 0.00000 -0.09288 -0.09270 -0.23563 D13 1.96688 -0.00096 0.00000 -0.09779 -0.09687 1.87000 D14 -0.15567 0.00073 0.00000 -0.08987 -0.08986 -0.24553 D15 -2.16890 0.00098 0.00000 -0.08995 -0.08846 -2.25735 D16 -1.09834 0.00362 0.00000 0.08442 0.08529 -1.01306 D17 -2.99174 -0.00161 0.00000 0.03410 0.03505 -2.95669 D18 0.77670 -0.00194 0.00000 -0.00615 -0.00583 0.77088 D19 1.58786 0.00328 0.00000 0.10068 0.10104 1.68890 D20 -0.30554 -0.00196 0.00000 0.05036 0.05080 -0.25474 D21 -2.82028 -0.00228 0.00000 0.01010 0.00992 -2.81036 D22 -0.15830 0.00050 0.00000 -0.07147 -0.07234 -0.23064 D23 1.93058 0.00026 0.00000 -0.08676 -0.08764 1.84294 D24 -2.33944 0.00094 0.00000 -0.06696 -0.06716 -2.40660 D25 1.97052 0.00098 0.00000 -0.06377 -0.06372 1.90679 D26 -2.22379 0.00075 0.00000 -0.07906 -0.07903 -2.30281 D27 -0.21062 0.00143 0.00000 -0.05926 -0.05855 -0.26917 D28 -2.27509 -0.00036 0.00000 -0.09113 -0.09062 -2.36571 D29 -0.18621 -0.00060 0.00000 -0.10642 -0.10592 -0.29213 D30 1.82696 0.00009 0.00000 -0.08662 -0.08545 1.74151 D31 1.22613 -0.00570 0.00000 0.01832 0.01799 1.24412 D32 -1.51619 -0.00394 0.00000 -0.02481 -0.02513 -1.54132 D33 -0.58953 -0.00200 0.00000 0.04610 0.04612 -0.54341 D34 2.95133 -0.00025 0.00000 0.00297 0.00300 2.95433 D35 3.10398 0.00083 0.00000 0.06562 0.06551 -3.11370 D36 0.36166 0.00258 0.00000 0.02250 0.02238 0.38404 D37 -1.05925 0.00240 0.00000 0.03107 0.03137 -1.02788 D38 0.72137 -0.00202 0.00000 -0.05845 -0.05839 0.66298 D39 -2.97662 -0.00046 0.00000 -0.04086 -0.04020 -3.01682 D40 1.67725 0.00154 0.00000 0.07810 0.07796 1.75521 D41 -2.82531 -0.00288 0.00000 -0.01141 -0.01180 -2.83711 D42 -0.24012 -0.00132 0.00000 0.00617 0.00639 -0.23373 Item Value Threshold Converged? Maximum Force 0.010217 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.211829 0.001800 NO RMS Displacement 0.069129 0.001200 NO Predicted change in Energy=-3.573900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566318 2.695052 -0.016090 2 6 0 1.391528 1.592027 -0.011922 3 6 0 0.909544 0.358482 -0.454631 4 6 0 -0.699504 -0.047122 0.735738 5 6 0 -0.553887 0.884488 1.746339 6 6 0 -0.785754 2.229733 1.498610 7 1 0 0.919849 3.641838 0.345093 8 1 0 2.216822 1.580637 0.688363 9 1 0 0.047596 0.612913 2.601112 10 1 0 -1.584550 2.535258 0.848832 11 1 0 -0.547441 2.928746 2.279228 12 1 0 -0.201124 2.756645 -0.767002 13 1 0 1.524421 -0.504469 -0.272169 14 1 0 0.320964 0.297216 -1.352118 15 1 0 -1.439220 0.167342 -0.017765 16 1 0 -0.545401 -1.092639 0.931242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377554 0.000000 3 C 2.402016 1.396400 0.000000 4 C 3.112405 2.760112 2.042187 0.000000 5 C 2.763902 2.716014 2.694918 1.382179 0.000000 6 C 2.083011 2.725607 3.192298 2.402808 1.387377 7 H 1.073239 2.133464 3.379363 4.047634 3.426130 8 H 2.112425 1.082423 2.123458 3.340180 3.046434 9 H 3.384394 3.097219 3.185162 2.115048 1.079895 10 H 2.323760 3.238461 3.557791 2.732176 2.143088 11 H 2.561944 3.285695 4.025301 3.355783 2.112582 12 H 1.075467 2.112587 2.661268 3.219894 3.153775 13 H 3.349698 2.116763 1.075199 2.484127 3.212934 14 H 2.755864 2.149132 1.075018 2.349269 3.272719 15 H 3.226686 3.169053 2.396681 1.077470 2.100043 16 H 4.059552 3.442192 2.478561 1.074744 2.138571 6 7 8 9 10 6 C 0.000000 7 H 2.496743 0.000000 8 H 3.176993 2.459375 0.000000 9 H 2.126992 3.876189 3.049695 0.000000 10 H 1.074072 2.783934 3.922688 3.070798 0.000000 11 H 1.074606 2.530281 3.462571 2.412625 1.810100 12 H 2.398421 1.810221 3.057376 4.000205 2.138644 13 H 3.993549 4.235373 2.397855 3.418377 4.490244 14 H 3.617471 3.798117 3.066760 3.975227 3.672057 15 H 2.641944 4.215329 3.982796 3.044286 2.525696 16 H 3.379028 4.990572 3.851658 2.459475 3.774686 11 12 13 14 15 11 H 0.000000 12 H 3.070679 0.000000 13 H 4.752811 3.722531 0.000000 14 H 4.567905 2.581421 1.804799 0.000000 15 H 3.700919 2.966265 3.049463 2.212603 0.000000 16 H 4.241298 4.221321 2.465422 2.809986 1.813031 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 -0.983583 1.214776 0.283875 2 6 0 -1.361786 0.093618 -0.421547 3 6 0 -1.068156 -1.176901 0.077947 4 6 0 0.962753 -1.213972 0.289050 5 6 0 1.347880 -0.091961 -0.420306 6 6 0 1.088969 1.176304 0.078977 7 1 0 -1.182903 2.195638 -0.103455 8 1 0 -1.489896 0.189167 -1.492107 9 1 0 1.534528 -0.202378 -1.478201 10 1 0 1.174303 1.376704 1.130733 11 1 0 1.299650 2.015561 -0.558235 12 1 0 -0.940621 1.153503 1.356735 13 1 0 -1.222813 -2.012575 -0.580674 14 1 0 -1.227754 -1.400695 1.117230 15 1 0 0.954250 -1.128635 1.363102 16 1 0 1.184788 -2.197474 -0.083105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505116 3.9532137 2.4848063 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1514365254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599088563 A.U. after 15 cycles Convg = 0.4095D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011954620 0.001150208 -0.004789305 2 6 -0.001428058 0.000319441 -0.005318347 3 6 0.003553803 -0.003141763 0.003751046 4 6 0.001374272 -0.001106156 -0.003128230 5 6 -0.012543480 0.008840450 0.006879377 6 6 -0.001731766 -0.009835649 0.011770395 7 1 0.000311987 0.000353352 0.000759105 8 1 -0.002952554 0.001090822 -0.004083044 9 1 -0.000770275 0.002211408 -0.002832780 10 1 -0.001211857 -0.002749185 0.001591117 11 1 -0.000593112 0.002215648 -0.001386960 12 1 0.001463823 0.000552281 -0.000341408 13 1 0.000792039 -0.000524304 -0.003609715 14 1 0.000822644 0.002609662 0.000032634 15 1 0.000767768 -0.002618611 0.000274965 16 1 0.000190147 0.000632397 0.000431150 ------------------------------------------------------------------- Cartesian Forces: Max 0.012543480 RMS 0.004232623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014336215 RMS 0.002478086 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 --- -0.18511 0.00228 0.00883 0.01541 0.01656 Eigenvalues --- 0.02208 0.02394 0.02458 0.02632 0.02803 Eigenvalues --- 0.02974 0.03860 0.04764 0.05333 0.05522 Eigenvalues --- 0.05768 0.06223 0.06550 0.06836 0.07326 Eigenvalues --- 0.07997 0.08531 0.09419 0.11339 0.14173 Eigenvalues --- 0.16532 0.19932 0.28639 0.32416 0.32780 Eigenvalues --- 0.34900 0.35052 0.35231 0.35497 0.35711 Eigenvalues --- 0.35869 0.35904 0.36026 0.39730 0.41515 Eigenvalues --- 0.45035 0.795211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60553 -0.52554 -0.24532 -0.23040 0.20477 R13 D35 D17 D36 D20 1 0.20100 -0.12280 0.11775 -0.11584 0.10430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05139 0.20477 -0.00805 -0.18511 2 R2 -0.58640 -0.52554 -0.00069 0.00228 3 R3 0.00390 -0.00337 0.00059 0.00883 4 R4 0.00284 -0.00347 0.00058 0.01541 5 R5 -0.05503 -0.24532 0.00082 0.01656 6 R6 -0.00009 -0.00198 -0.00112 0.02208 7 R7 0.57856 0.60553 0.00041 0.02394 8 R8 -0.00428 0.00036 -0.00028 0.02458 9 R9 -0.00320 0.00270 0.00199 0.02632 10 R10 -0.05224 -0.23040 0.00110 0.02803 11 R11 -0.00317 0.00247 -0.00274 0.02974 12 R12 -0.00429 0.00012 0.00041 0.03860 13 R13 0.05466 0.20100 0.00020 0.04764 14 R14 -0.00012 0.00059 -0.00023 0.05333 15 R15 0.00282 -0.00384 -0.00133 0.05522 16 R16 0.00392 -0.00314 -0.00040 0.05768 17 A1 0.11079 0.09036 -0.00112 0.06223 18 A2 -0.04445 -0.02375 0.00188 0.06550 19 A3 -0.01122 -0.03160 -0.00092 0.06836 20 A4 0.04362 -0.02388 0.00381 0.07326 21 A5 -0.00192 0.04012 0.00245 0.07997 22 A6 -0.02089 0.00248 -0.00574 0.08531 23 A7 0.01154 0.03411 0.00085 0.09419 24 A8 -0.01255 -0.02147 -0.00062 0.11339 25 A9 0.00020 -0.01579 -0.00412 0.14173 26 A10 -0.10722 -0.10213 0.00591 0.16532 27 A11 0.04244 0.04959 -0.00228 0.19932 28 A12 0.02300 0.04327 0.00479 0.28639 29 A13 -0.04458 -0.02620 0.00162 0.32416 30 A14 -0.00265 -0.02085 -0.00052 0.32780 31 A15 0.02300 -0.00885 -0.00002 0.34900 32 A16 -0.10731 -0.08393 0.00000 0.35052 33 A17 -0.00309 -0.02667 0.00014 0.35231 34 A18 -0.04473 -0.02213 0.00129 0.35497 35 A19 0.01497 0.03586 -0.00003 0.35711 36 A20 0.04792 0.04079 0.00066 0.35869 37 A21 0.02413 -0.00335 -0.00093 0.35904 38 A22 -0.01252 0.00050 -0.00126 0.36026 39 A23 0.01294 -0.00440 0.00025 0.39730 40 A24 -0.00096 0.00157 -0.00526 0.41515 41 A25 0.11064 0.08323 0.00195 0.45035 42 A26 -0.00066 0.02626 0.01668 0.79521 43 A27 0.04327 0.00007 0.000001000.00000 44 A28 -0.01585 -0.03474 0.000001000.00000 45 A29 -0.04444 -0.02459 0.000001000.00000 46 A30 -0.02061 0.00116 0.000001000.00000 47 D1 0.04981 0.04820 0.000001000.00000 48 D2 0.05186 0.06023 0.000001000.00000 49 D3 0.16188 0.07142 0.000001000.00000 50 D4 0.16393 0.08344 0.000001000.00000 51 D5 -0.00961 -0.04235 0.000001000.00000 52 D6 -0.00755 -0.03032 0.000001000.00000 53 D7 -0.01217 0.00107 0.000001000.00000 54 D8 -0.00929 0.01957 0.000001000.00000 55 D9 0.00816 0.01147 0.000001000.00000 56 D10 -0.01895 0.00412 0.000001000.00000 57 D11 -0.01608 0.02262 0.000001000.00000 58 D12 0.00138 0.01452 0.000001000.00000 59 D13 -0.00347 -0.00358 0.000001000.00000 60 D14 -0.00060 0.01492 0.000001000.00000 61 D15 0.01685 0.00683 0.000001000.00000 62 D16 0.06457 0.04271 0.000001000.00000 63 D17 0.16907 0.11775 0.000001000.00000 64 D18 0.00030 -0.03234 0.000001000.00000 65 D19 0.05936 0.02926 0.000001000.00000 66 D20 0.16387 0.10430 0.000001000.00000 67 D21 -0.00490 -0.04580 0.000001000.00000 68 D22 0.00756 0.01257 0.000001000.00000 69 D23 -0.00185 0.02332 0.000001000.00000 70 D24 0.01344 0.00852 0.000001000.00000 71 D25 -0.00861 0.01463 0.000001000.00000 72 D26 -0.01802 0.02539 0.000001000.00000 73 D27 -0.00273 0.01059 0.000001000.00000 74 D28 0.00814 -0.00311 0.000001000.00000 75 D29 -0.00127 0.00764 0.000001000.00000 76 D30 0.01402 -0.00715 0.000001000.00000 77 D31 -0.05601 -0.05412 0.000001000.00000 78 D32 -0.05426 -0.04716 0.000001000.00000 79 D33 0.00300 0.01238 0.000001000.00000 80 D34 0.00475 0.01933 0.000001000.00000 81 D35 -0.16616 -0.12280 0.000001000.00000 82 D36 -0.16441 -0.11584 0.000001000.00000 83 D37 -0.05546 -0.04206 0.000001000.00000 84 D38 0.00773 0.03043 0.000001000.00000 85 D39 -0.16210 -0.08659 0.000001000.00000 86 D40 -0.05445 -0.05026 0.000001000.00000 87 D41 0.00873 0.02223 0.000001000.00000 88 D42 -0.16110 -0.09479 0.000001000.00000 RFO step: Lambda0=3.492806017D-04 Lambda=-2.31349121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02943051 RMS(Int)= 0.00080167 Iteration 2 RMS(Cart)= 0.00072412 RMS(Int)= 0.00026501 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00026500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00329 0.00000 0.00185 0.00204 2.60524 R2 3.93632 0.01434 0.00000 0.05190 0.05188 3.98820 R3 2.02813 0.00067 0.00000 0.00044 0.00044 2.02857 R4 2.03234 -0.00077 0.00000 -0.00091 -0.00091 2.03142 R5 2.63881 -0.00085 0.00000 -0.01885 -0.01896 2.61986 R6 2.04548 -0.00490 0.00000 -0.00463 -0.00463 2.04085 R7 3.85917 0.00572 0.00000 0.07775 0.07770 3.93688 R8 2.03183 0.00026 0.00000 -0.00021 -0.00021 2.03162 R9 2.03149 -0.00063 0.00000 -0.00250 -0.00250 2.02899 R10 2.61194 0.00600 0.00000 0.00932 0.00948 2.62142 R11 2.03612 -0.00124 0.00000 -0.00281 -0.00281 2.03331 R12 2.03097 -0.00051 0.00000 -0.00118 -0.00118 2.02979 R13 2.62176 -0.00842 0.00000 -0.00334 -0.00348 2.61829 R14 2.04071 -0.00323 0.00000 -0.01607 -0.01607 2.02464 R15 2.02970 -0.00084 0.00000 -0.00057 -0.00057 2.02914 R16 2.03071 0.00030 0.00000 0.00042 0.00042 2.03113 A1 1.78009 0.00169 0.00000 0.00397 0.00427 1.78435 A2 2.10369 0.00104 0.00000 0.01246 0.01220 2.11588 A3 2.06626 -0.00175 0.00000 -0.02500 -0.02508 2.04118 A4 1.73774 -0.00003 0.00000 -0.00460 -0.00454 1.73320 A5 1.62816 -0.00069 0.00000 0.02920 0.02912 1.65728 A6 2.00370 0.00014 0.00000 -0.00158 -0.00168 2.00202 A7 2.09394 0.00189 0.00000 0.01356 0.01344 2.10738 A8 2.05683 -0.00155 0.00000 0.00140 0.00120 2.05803 A9 2.04765 -0.00051 0.00000 -0.00027 -0.00066 2.04699 A10 1.83652 -0.00064 0.00000 -0.02272 -0.02275 1.81377 A11 2.04632 0.00004 0.00000 0.01665 0.01653 2.06285 A12 2.09902 -0.00106 0.00000 0.02204 0.02108 2.12011 A13 1.76426 0.00289 0.00000 0.00699 0.00712 1.77137 A14 1.61474 -0.00012 0.00000 -0.03388 -0.03334 1.58140 A15 1.99220 -0.00014 0.00000 -0.01148 -0.01188 1.98032 A16 1.78167 0.00337 0.00000 0.01596 0.01603 1.79770 A17 1.66469 -0.00138 0.00000 -0.00315 -0.00343 1.66126 A18 1.75816 -0.00102 0.00000 -0.03427 -0.03419 1.72397 A19 2.03699 -0.00012 0.00000 0.00951 0.00953 2.04652 A20 2.10316 -0.00021 0.00000 0.01009 0.01006 2.11322 A21 2.00345 -0.00030 0.00000 -0.00829 -0.00858 1.99487 A22 2.10062 0.00077 0.00000 -0.01923 -0.01949 2.08113 A23 2.05773 -0.00002 0.00000 0.00192 0.00188 2.05961 A24 2.06948 -0.00156 0.00000 0.00739 0.00718 2.07666 A25 1.81107 -0.00069 0.00000 0.00139 0.00146 1.81253 A26 1.55008 0.00057 0.00000 0.06864 0.06943 1.61951 A27 1.81211 0.00053 0.00000 -0.01423 -0.01418 1.79793 A28 2.10381 -0.00122 0.00000 -0.04125 -0.04224 2.06157 A29 2.05325 0.00115 0.00000 0.02145 0.02130 2.07455 A30 2.00354 -0.00022 0.00000 -0.01081 -0.01128 1.99225 D1 1.21566 -0.00203 0.00000 0.01666 0.01632 1.23198 D2 -1.48403 -0.00148 0.00000 -0.01932 -0.01967 -1.50370 D3 3.11482 -0.00045 0.00000 0.01903 0.01896 3.13378 D4 0.41513 0.00010 0.00000 -0.01695 -0.01704 0.39809 D5 -0.53755 -0.00166 0.00000 -0.01224 -0.01224 -0.54979 D6 3.04594 -0.00111 0.00000 -0.04821 -0.04824 2.99770 D7 -0.22329 0.00142 0.00000 -0.00855 -0.00859 -0.23188 D8 -2.33882 0.00261 0.00000 0.01525 0.01484 -2.32398 D9 1.93254 0.00264 0.00000 0.00975 0.00955 1.94210 D10 -2.39146 -0.00028 0.00000 -0.02168 -0.02157 -2.41302 D11 1.77619 0.00091 0.00000 0.00212 0.00186 1.77806 D12 -0.23563 0.00094 0.00000 -0.00338 -0.00342 -0.23905 D13 1.87000 -0.00027 0.00000 -0.02567 -0.02551 1.84449 D14 -0.24553 0.00092 0.00000 -0.00187 -0.00208 -0.24761 D15 -2.25735 0.00095 0.00000 -0.00737 -0.00737 -2.26472 D16 -1.01306 0.00237 0.00000 0.01453 0.01440 -0.99865 D17 -2.95669 -0.00078 0.00000 0.01271 0.01279 -2.94390 D18 0.77088 0.00138 0.00000 -0.03301 -0.03343 0.73744 D19 1.68890 0.00156 0.00000 0.05071 0.05061 1.73951 D20 -0.25474 -0.00159 0.00000 0.04888 0.04900 -0.20574 D21 -2.81036 0.00057 0.00000 0.00317 0.00277 -2.80758 D22 -0.23064 0.00041 0.00000 -0.03389 -0.03384 -0.26447 D23 1.84294 0.00063 0.00000 -0.02127 -0.02120 1.82175 D24 -2.40660 -0.00024 0.00000 -0.03753 -0.03726 -2.44387 D25 1.90679 0.00149 0.00000 -0.02145 -0.02159 1.88521 D26 -2.30281 0.00171 0.00000 -0.00882 -0.00895 -2.31176 D27 -0.26917 0.00084 0.00000 -0.02508 -0.02501 -0.29418 D28 -2.36571 0.00172 0.00000 -0.04031 -0.04066 -2.40637 D29 -0.29213 0.00194 0.00000 -0.02769 -0.02802 -0.32015 D30 1.74151 0.00107 0.00000 -0.04395 -0.04409 1.69742 D31 1.24412 -0.00196 0.00000 0.00937 0.00925 1.25337 D32 -1.54132 0.00088 0.00000 0.03848 0.03830 -1.50303 D33 -0.54341 -0.00220 0.00000 0.00092 0.00085 -0.54257 D34 2.95433 0.00064 0.00000 0.03004 0.02990 2.98422 D35 -3.11370 -0.00094 0.00000 -0.01745 -0.01749 -3.13119 D36 0.38404 0.00190 0.00000 0.01166 0.01156 0.39560 D37 -1.02788 0.00328 0.00000 0.01853 0.01868 -1.00921 D38 0.66298 0.00315 0.00000 0.08891 0.08836 0.75134 D39 -3.01682 0.00252 0.00000 0.02441 0.02451 -2.99231 D40 1.75521 0.00073 0.00000 -0.01192 -0.01180 1.74341 D41 -2.83711 0.00061 0.00000 0.05846 0.05789 -2.77922 D42 -0.23373 -0.00003 0.00000 -0.00604 -0.00596 -0.23968 Item Value Threshold Converged? Maximum Force 0.014336 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.136956 0.001800 NO RMS Displacement 0.029660 0.001200 NO Predicted change in Energy=-1.048738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572070 2.690213 -0.022220 2 6 0 1.399305 1.587357 -0.017731 3 6 0 0.942357 0.356853 -0.463914 4 6 0 -0.716848 -0.026836 0.736078 5 6 0 -0.572243 0.886726 1.769905 6 6 0 -0.793135 2.231610 1.520489 7 1 0 0.915518 3.645020 0.328103 8 1 0 2.237709 1.586941 0.663020 9 1 0 0.034464 0.606847 2.607433 10 1 0 -1.642029 2.502435 0.921306 11 1 0 -0.546485 2.948026 2.282835 12 1 0 -0.173532 2.736851 -0.795196 13 1 0 1.549368 -0.509822 -0.273591 14 1 0 0.338002 0.269943 -1.347103 15 1 0 -1.442223 0.201229 -0.025209 16 1 0 -0.562136 -1.077246 0.898656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378633 0.000000 3 C 2.403492 1.386369 0.000000 4 C 3.101400 2.766216 2.083306 0.000000 5 C 2.788141 2.752004 2.750405 1.387193 0.000000 6 C 2.110463 2.754628 3.234889 2.392008 1.385537 7 H 1.073471 2.141875 3.382315 4.039009 3.449697 8 H 2.112135 1.079974 2.112116 3.367347 3.100214 9 H 3.397722 3.116998 3.212467 2.113763 1.071392 10 H 2.414070 3.311928 3.633374 2.699533 2.115437 11 H 2.575056 3.306074 4.058997 3.357273 2.124316 12 H 1.074983 2.097523 2.649404 3.205925 3.187738 13 H 3.355372 2.118051 1.075086 2.527537 3.259979 14 H 2.769081 2.151552 1.073696 2.353812 3.305255 15 H 3.201941 3.161596 2.429590 1.075983 2.109314 16 H 4.040814 3.433238 2.485304 1.074118 2.148573 6 7 8 9 10 6 C 0.000000 7 H 2.517739 0.000000 8 H 3.215100 2.469017 0.000000 9 H 2.122787 3.898988 3.097680 0.000000 10 H 1.073772 2.863291 3.994647 3.040872 0.000000 11 H 1.074829 2.538549 3.496869 2.433925 1.803476 12 H 2.449811 1.809034 3.043480 4.019710 2.271082 13 H 4.027592 4.245764 2.397388 3.441248 4.548239 14 H 3.653861 3.811954 3.063326 3.980452 3.748363 15 H 2.633049 4.188493 3.991962 3.045642 2.496270 16 H 3.374695 4.980842 3.872021 2.472250 3.739090 11 12 13 14 15 11 H 0.000000 12 H 3.107726 0.000000 13 H 4.783788 3.712323 0.000000 14 H 4.596836 2.579129 1.796627 0.000000 15 H 3.697879 2.937999 3.084948 2.218407 0.000000 16 H 4.256643 4.191357 2.480843 2.769223 1.806260 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 -0.822015 1.326662 0.292463 2 6 0 -1.349604 0.268001 -0.415714 3 6 0 -1.246288 -1.028151 0.065260 4 6 0 0.804050 -1.314276 0.298517 5 6 0 1.350038 -0.266148 -0.427864 6 6 0 1.254605 1.023683 0.069070 7 1 0 -0.891300 2.332514 -0.076049 8 1 0 -1.491340 0.391587 -1.479189 9 1 0 1.501459 -0.407646 -1.479021 10 1 0 1.442806 1.178327 1.114848 11 1 0 1.552936 1.844481 -0.557466 12 1 0 -0.813725 1.240257 1.363937 13 1 0 -1.501633 -1.836931 -0.595409 14 1 0 -1.407588 -1.255870 1.102058 15 1 0 0.794240 -1.218655 1.370197 16 1 0 0.869426 -2.326688 -0.054298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698479 3.8502573 2.4503734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2488619388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599391990 A.U. after 14 cycles Convg = 0.7243D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004012248 0.001317831 -0.002994069 2 6 0.002474323 0.001718211 -0.002252874 3 6 -0.000299404 -0.005429280 0.003017662 4 6 -0.000070262 -0.001924064 0.005928514 5 6 -0.006667747 -0.000490089 -0.007279747 6 6 -0.002920819 -0.002942410 0.006675615 7 1 0.001292667 -0.000610959 0.000793586 8 1 -0.002333360 0.000580476 -0.001659328 9 1 0.002560081 -0.000065814 0.001979421 10 1 0.002165380 0.001452600 -0.003982496 11 1 -0.000174488 0.000497952 -0.000226542 12 1 -0.002361141 0.001724392 0.001486938 13 1 0.001443708 0.000331779 -0.002106223 14 1 -0.000150863 0.004253984 -0.000636840 15 1 0.000993800 -0.000652356 -0.000740889 16 1 0.000035875 0.000237747 0.001997271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007279747 RMS 0.002755756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003820893 RMS 0.001556260 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18565 -0.00042 0.00926 0.01537 0.01650 Eigenvalues --- 0.02176 0.02409 0.02469 0.02766 0.02889 Eigenvalues --- 0.03605 0.04239 0.04773 0.05329 0.05587 Eigenvalues --- 0.05760 0.06218 0.06528 0.06990 0.07678 Eigenvalues --- 0.08088 0.08926 0.09431 0.11351 0.14279 Eigenvalues --- 0.16811 0.19900 0.28701 0.32700 0.32900 Eigenvalues --- 0.34902 0.35060 0.35231 0.35500 0.35712 Eigenvalues --- 0.35869 0.35915 0.36028 0.39702 0.41741 Eigenvalues --- 0.45048 0.799641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60783 -0.52343 -0.24303 -0.23360 0.20669 R13 D35 D17 D36 D20 1 0.20125 -0.12536 0.11807 -0.11589 0.10582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 0.20669 0.00005 -0.18565 2 R2 -0.58350 -0.52343 -0.00010 -0.00042 3 R3 0.00401 -0.00321 -0.00024 0.00926 4 R4 0.00293 -0.00284 0.00008 0.01537 5 R5 -0.05499 -0.24303 0.00009 0.01650 6 R6 -0.00005 -0.00416 -0.00043 0.02176 7 R7 0.58005 0.60783 0.00021 0.02409 8 R8 -0.00418 0.00046 -0.00040 0.02469 9 R9 -0.00310 0.00294 0.00047 0.02766 10 R10 -0.05205 -0.23360 -0.00072 0.02889 11 R11 -0.00309 0.00206 0.00120 0.03605 12 R12 -0.00419 0.00006 -0.00319 0.04239 13 R13 0.05394 0.20125 -0.00009 0.04773 14 R14 -0.00009 0.00541 0.00021 0.05329 15 R15 0.00293 -0.00291 -0.00094 0.05587 16 R16 0.00402 -0.00301 0.00000 0.05760 17 A1 0.11093 0.09168 0.00001 0.06218 18 A2 -0.04654 -0.02660 0.00030 0.06528 19 A3 -0.01307 -0.03021 0.00164 0.06990 20 A4 0.04279 -0.02335 0.00251 0.07678 21 A5 0.00008 0.03740 -0.00159 0.08088 22 A6 -0.02246 0.00152 0.00330 0.08926 23 A7 0.01434 0.03887 -0.00001 0.09431 24 A8 -0.01398 -0.02432 -0.00091 0.11351 25 A9 -0.00054 -0.01683 0.00179 0.14279 26 A10 -0.10741 -0.10031 -0.00239 0.16811 27 A11 0.04066 0.04753 -0.00092 0.19900 28 A12 0.01859 0.03674 -0.00138 0.28701 29 A13 -0.04312 -0.02277 -0.00305 0.32700 30 A14 -0.00065 -0.02071 0.00526 0.32900 31 A15 0.02027 -0.00982 0.00042 0.34902 32 A16 -0.10840 -0.08361 -0.00084 0.35060 33 A17 -0.00223 -0.03165 -0.00021 0.35231 34 A18 -0.04269 -0.01964 -0.00032 0.35500 35 A19 0.01479 0.03685 0.00013 0.35712 36 A20 0.04585 0.03970 0.00028 0.35869 37 A21 0.02267 -0.00498 0.00086 0.35915 38 A22 -0.01487 0.00105 0.00030 0.36028 39 A23 0.01448 -0.00325 0.00073 0.39702 40 A24 -0.00005 -0.00108 0.00393 0.41741 41 A25 0.10865 0.08334 0.00220 0.45048 42 A26 0.00407 0.02486 0.01023 0.79964 43 A27 0.04192 -0.00114 0.000001000.00000 44 A28 -0.02246 -0.03725 0.000001000.00000 45 A29 -0.04455 -0.02456 0.000001000.00000 46 A30 -0.02437 -0.00131 0.000001000.00000 47 D1 0.05107 0.04521 0.000001000.00000 48 D2 0.05185 0.05574 0.000001000.00000 49 D3 0.16351 0.07002 0.000001000.00000 50 D4 0.16429 0.08055 0.000001000.00000 51 D5 -0.00754 -0.04048 0.000001000.00000 52 D6 -0.00676 -0.02995 0.000001000.00000 53 D7 -0.01194 -0.00148 0.000001000.00000 54 D8 -0.01115 0.01334 0.000001000.00000 55 D9 0.00614 0.00794 0.000001000.00000 56 D10 -0.01682 0.00392 0.000001000.00000 57 D11 -0.01602 0.01873 0.000001000.00000 58 D12 0.00127 0.01333 0.000001000.00000 59 D13 -0.00129 -0.00193 0.000001000.00000 60 D14 -0.00049 0.01289 0.000001000.00000 61 D15 0.01680 0.00748 0.000001000.00000 62 D16 0.06219 0.04518 0.000001000.00000 63 D17 0.16819 0.11807 0.000001000.00000 64 D18 -0.00314 -0.03360 0.000001000.00000 65 D19 0.05837 0.03292 0.000001000.00000 66 D20 0.16437 0.10582 0.000001000.00000 67 D21 -0.00696 -0.04586 0.000001000.00000 68 D22 0.00980 0.01203 0.000001000.00000 69 D23 -0.00081 0.02116 0.000001000.00000 70 D24 0.01453 0.00582 0.000001000.00000 71 D25 -0.00718 0.01426 0.000001000.00000 72 D26 -0.01779 0.02339 0.000001000.00000 73 D27 -0.00245 0.00805 0.000001000.00000 74 D28 0.00903 -0.00286 0.000001000.00000 75 D29 -0.00158 0.00627 0.000001000.00000 76 D30 0.01377 -0.00907 0.000001000.00000 77 D31 -0.05591 -0.05881 0.000001000.00000 78 D32 -0.05474 -0.04934 0.000001000.00000 79 D33 0.00450 0.01405 0.000001000.00000 80 D34 0.00566 0.02352 0.000001000.00000 81 D35 -0.16624 -0.12536 0.000001000.00000 82 D36 -0.16508 -0.11589 0.000001000.00000 83 D37 -0.05770 -0.03857 0.000001000.00000 84 D38 0.00345 0.02707 0.000001000.00000 85 D39 -0.16447 -0.08375 0.000001000.00000 86 D40 -0.05571 -0.04861 0.000001000.00000 87 D41 0.00544 0.01704 0.000001000.00000 88 D42 -0.16248 -0.09378 0.000001000.00000 RFO step: Lambda0=1.420652831D-08 Lambda=-9.96999755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09575917 RMS(Int)= 0.00425276 Iteration 2 RMS(Cart)= 0.00498886 RMS(Int)= 0.00120239 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00120238 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60524 -0.00022 0.00000 0.00452 0.00538 2.61062 R2 3.98820 0.00298 0.00000 -0.08307 -0.08311 3.90509 R3 2.02857 0.00013 0.00000 0.00055 0.00055 2.02912 R4 2.03142 0.00064 0.00000 -0.00016 -0.00016 2.03127 R5 2.61986 0.00171 0.00000 0.00687 0.00640 2.62626 R6 2.04085 -0.00286 0.00000 0.00352 0.00352 2.04437 R7 3.93688 0.00349 0.00000 -0.11297 -0.11308 3.82380 R8 2.03162 0.00017 0.00000 -0.00071 -0.00071 2.03091 R9 2.02899 0.00026 0.00000 0.00132 0.00132 2.03031 R10 2.62142 -0.00326 0.00000 0.01310 0.01367 2.63509 R11 2.03331 -0.00028 0.00000 0.00189 0.00189 2.03520 R12 2.02979 0.00007 0.00000 0.00225 0.00225 2.03203 R13 2.61829 0.00070 0.00000 0.00147 0.00073 2.61902 R14 2.02464 0.00301 0.00000 0.00609 0.00609 2.03073 R15 2.02914 0.00088 0.00000 -0.00001 -0.00001 2.02913 R16 2.03113 0.00013 0.00000 -0.00085 -0.00085 2.03028 A1 1.78435 -0.00037 0.00000 0.01245 0.01116 1.79552 A2 2.11588 -0.00113 0.00000 -0.01830 -0.01890 2.09699 A3 2.04118 0.00197 0.00000 0.00191 0.00199 2.04318 A4 1.73320 0.00187 0.00000 -0.00609 -0.00423 1.72897 A5 1.65728 -0.00299 0.00000 0.03825 0.03717 1.69445 A6 2.00202 -0.00011 0.00000 -0.00567 -0.00600 1.99602 A7 2.10738 0.00276 0.00000 -0.03735 -0.03974 2.06765 A8 2.05803 -0.00176 0.00000 0.00196 0.00082 2.05885 A9 2.04699 -0.00118 0.00000 -0.00156 -0.00383 2.04316 A10 1.81377 0.00044 0.00000 0.01823 0.01384 1.82761 A11 2.06285 -0.00068 0.00000 0.01109 0.01187 2.07473 A12 2.12011 -0.00166 0.00000 -0.01729 -0.01861 2.10149 A13 1.77137 0.00181 0.00000 -0.06610 -0.06469 1.70668 A14 1.58140 0.00020 0.00000 0.06699 0.06938 1.65078 A15 1.98032 0.00113 0.00000 -0.00489 -0.00392 1.97641 A16 1.79770 0.00017 0.00000 0.00522 0.00249 1.80019 A17 1.66126 -0.00211 0.00000 0.05590 0.05604 1.71729 A18 1.72397 0.00199 0.00000 0.01675 0.01860 1.74258 A19 2.04652 -0.00017 0.00000 -0.01030 -0.01070 2.03582 A20 2.11322 -0.00023 0.00000 -0.03683 -0.03719 2.07603 A21 1.99487 0.00033 0.00000 0.00836 0.00638 2.00124 A22 2.08113 0.00354 0.00000 -0.00562 -0.00813 2.07300 A23 2.05961 -0.00101 0.00000 -0.00373 -0.00249 2.05713 A24 2.07666 -0.00270 0.00000 0.00522 0.00602 2.08268 A25 1.81253 0.00089 0.00000 -0.00549 -0.00932 1.80321 A26 1.61951 -0.00382 0.00000 0.04408 0.04537 1.66488 A27 1.79793 0.00022 0.00000 -0.01103 -0.00970 1.78823 A28 2.06157 0.00183 0.00000 -0.01322 -0.01362 2.04795 A29 2.07455 -0.00053 0.00000 -0.00791 -0.00674 2.06781 A30 1.99225 0.00021 0.00000 0.00682 0.00637 1.99863 D1 1.23198 -0.00292 0.00000 -0.03351 -0.03592 1.19606 D2 -1.50370 -0.00213 0.00000 0.06754 0.06591 -1.43780 D3 3.13378 -0.00135 0.00000 -0.04021 -0.04159 3.09219 D4 0.39809 -0.00055 0.00000 0.06084 0.06023 0.45832 D5 -0.54979 0.00014 0.00000 -0.08592 -0.08680 -0.63659 D6 2.99770 0.00093 0.00000 0.01512 0.01503 3.01273 D7 -0.23188 0.00020 0.00000 0.12061 0.11942 -0.11246 D8 -2.32398 -0.00070 0.00000 0.12179 0.12132 -2.20267 D9 1.94210 0.00011 0.00000 0.10419 0.10351 2.04560 D10 -2.41302 0.00085 0.00000 0.13834 0.13759 -2.27543 D11 1.77806 -0.00006 0.00000 0.13952 0.13948 1.91754 D12 -0.23905 0.00075 0.00000 0.12192 0.12168 -0.11737 D13 1.84449 0.00130 0.00000 0.13665 0.13600 1.98049 D14 -0.24761 0.00039 0.00000 0.13783 0.13789 -0.10972 D15 -2.26472 0.00120 0.00000 0.12023 0.12009 -2.14463 D16 -0.99865 0.00124 0.00000 -0.09639 -0.09681 -1.09546 D17 -2.94390 -0.00096 0.00000 -0.03260 -0.03203 -2.97594 D18 0.73744 0.00120 0.00000 -0.00840 -0.00953 0.72792 D19 1.73951 0.00032 0.00000 -0.19597 -0.19658 1.54292 D20 -0.20574 -0.00189 0.00000 -0.13217 -0.13181 -0.33755 D21 -2.80758 0.00027 0.00000 -0.10798 -0.10930 -2.91688 D22 -0.26447 0.00095 0.00000 0.15283 0.15279 -0.11168 D23 1.82175 0.00014 0.00000 0.16091 0.16091 1.98266 D24 -2.44387 0.00037 0.00000 0.18442 0.18504 -2.25883 D25 1.88521 0.00116 0.00000 0.14412 0.14410 2.02931 D26 -2.31176 0.00035 0.00000 0.15221 0.15222 -2.15954 D27 -0.29418 0.00058 0.00000 0.17572 0.17635 -0.11783 D28 -2.40637 0.00255 0.00000 0.14756 0.14628 -2.26009 D29 -0.32015 0.00174 0.00000 0.15565 0.15440 -0.16575 D30 1.69742 0.00197 0.00000 0.17916 0.17853 1.87595 D31 1.25337 -0.00296 0.00000 -0.04307 -0.04470 1.20867 D32 -1.50303 -0.00189 0.00000 -0.03266 -0.03348 -1.53650 D33 -0.54257 -0.00051 0.00000 -0.10839 -0.10842 -0.65099 D34 2.98422 0.00057 0.00000 -0.09797 -0.09720 2.88702 D35 -3.13119 -0.00046 0.00000 -0.03493 -0.03649 3.11551 D36 0.39560 0.00062 0.00000 -0.02452 -0.02527 0.37034 D37 -1.00921 0.00137 0.00000 -0.08466 -0.08394 -1.09315 D38 0.75134 -0.00199 0.00000 -0.04022 -0.04054 0.71080 D39 -2.99231 0.00073 0.00000 -0.06294 -0.06207 -3.05438 D40 1.74341 0.00068 0.00000 -0.09718 -0.09727 1.64614 D41 -2.77922 -0.00269 0.00000 -0.05275 -0.05387 -2.83309 D42 -0.23968 0.00004 0.00000 -0.07546 -0.07540 -0.31508 Item Value Threshold Converged? Maximum Force 0.003821 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.268592 0.001800 NO RMS Displacement 0.095687 0.001200 NO Predicted change in Energy=-7.219674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604097 2.696711 0.018306 2 6 0 1.403312 1.570026 0.000359 3 6 0 0.869058 0.386702 -0.495356 4 6 0 -0.658575 -0.051856 0.757009 5 6 0 -0.534602 0.911213 1.757788 6 6 0 -0.812840 2.233431 1.449393 7 1 0 0.973953 3.613647 0.437112 8 1 0 2.175957 1.484123 0.752693 9 1 0 0.104417 0.688666 2.592609 10 1 0 -1.660101 2.424789 0.818117 11 1 0 -0.637852 2.982213 2.199722 12 1 0 -0.075749 2.827254 -0.803996 13 1 0 1.424506 -0.525082 -0.372344 14 1 0 0.256816 0.394308 -1.378205 15 1 0 -1.472234 0.074885 0.062900 16 1 0 -0.420003 -1.074883 0.986754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381480 0.000000 3 C 2.381217 1.389755 0.000000 4 C 3.113622 2.730275 2.023465 0.000000 5 C 2.740517 2.697797 2.705925 1.394428 0.000000 6 C 2.066482 2.729677 3.165634 2.392850 1.385923 7 H 1.073762 2.133422 3.360606 4.025344 3.364977 8 H 2.116705 1.081835 2.114224 3.223945 2.947130 9 H 3.302871 3.030460 3.195526 2.121310 1.074616 10 H 2.416657 3.283877 3.503664 2.672183 2.107283 11 H 2.526366 3.316296 4.033720 3.359677 2.120143 12 H 1.074901 2.101245 2.635188 3.326515 3.231795 13 H 3.347481 2.128106 1.074711 2.416321 3.230869 14 H 2.715125 2.144109 1.074393 2.365617 3.275360 15 H 3.344713 3.241624 2.427041 1.076983 2.109797 16 H 4.026362 3.360506 2.448378 1.075306 2.133590 6 7 8 9 10 6 C 0.000000 7 H 2.474336 0.000000 8 H 3.159076 2.465619 0.000000 9 H 2.129460 3.736010 2.882589 0.000000 10 H 1.073768 2.914925 3.950250 3.045730 0.000000 11 H 1.074378 2.470509 3.500813 2.442474 1.806806 12 H 2.444114 1.805724 3.049175 4.017829 2.302912 13 H 3.991721 4.241143 2.422249 3.465078 4.430998 14 H 3.538622 3.764811 3.067821 3.984625 3.552641 15 H 2.648865 4.318182 3.971280 3.043351 2.475419 16 H 3.363524 4.922147 3.652713 2.442109 3.716717 11 12 13 14 15 11 H 0.000000 12 H 3.059787 0.000000 13 H 4.813519 3.698006 0.000000 14 H 4.505468 2.521813 1.794585 0.000000 15 H 3.703344 3.205809 2.990067 2.273418 0.000000 16 H 4.240139 4.307200 2.356193 2.865246 1.811812 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 -0.940883 1.251414 0.238371 2 6 0 -1.349331 0.119518 -0.440207 3 6 0 -1.106434 -1.121816 0.135562 4 6 0 0.909902 -1.252425 0.243931 5 6 0 1.338449 -0.112699 -0.435629 6 6 0 1.119614 1.128946 0.139882 7 1 0 -1.073892 2.221634 -0.202023 8 1 0 -1.387931 0.161968 -1.520519 9 1 0 1.473824 -0.183335 -1.499341 10 1 0 1.276576 1.216357 1.198514 11 1 0 1.377343 2.007050 -0.422966 12 1 0 -1.023554 1.235748 1.309974 13 1 0 -1.278511 -2.007393 -0.448515 14 1 0 -1.258904 -1.272115 1.188407 15 1 0 1.010722 -1.241932 1.316133 16 1 0 1.056426 -2.215617 -0.211123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5744457 3.9846805 2.5069440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6607777909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.597932479 A.U. after 16 cycles Convg = 0.4346D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013420493 0.005087233 -0.004951141 2 6 -0.004082076 0.001518317 -0.002241029 3 6 0.003404856 -0.010414811 0.002093240 4 6 -0.001121047 -0.000001591 0.011758170 5 6 -0.011915095 -0.000576569 -0.005705597 6 6 -0.004903039 -0.008511209 0.013989940 7 1 0.000529390 0.000246730 0.000496919 8 1 -0.000667217 0.002019630 -0.005428965 9 1 0.001317157 0.001549521 0.000101249 10 1 0.002246075 0.002575598 -0.004538044 11 1 0.000257233 0.001639108 -0.000936400 12 1 -0.003757600 0.000550365 0.002178793 13 1 0.003874343 0.001302166 -0.003437198 14 1 -0.000333610 0.003748888 -0.000279050 15 1 0.003424638 -0.000704149 -0.003029256 16 1 -0.001694501 -0.000029226 -0.000071631 ------------------------------------------------------------------- Cartesian Forces: Max 0.013989940 RMS 0.004886948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009277047 RMS 0.002773815 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 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18363 0.00671 0.01029 0.01406 0.01610 Eigenvalues --- 0.02307 0.02359 0.02442 0.02815 0.03236 Eigenvalues --- 0.03615 0.04676 0.05297 0.05549 0.05633 Eigenvalues --- 0.05792 0.06178 0.06351 0.06912 0.07538 Eigenvalues --- 0.07907 0.08894 0.09360 0.11070 0.14395 Eigenvalues --- 0.17153 0.19898 0.28713 0.32565 0.32826 Eigenvalues --- 0.34901 0.35056 0.35235 0.35500 0.35715 Eigenvalues --- 0.35876 0.35916 0.36029 0.40049 0.41667 Eigenvalues --- 0.45312 0.803331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.61384 -0.51807 -0.24235 -0.23397 0.20590 R13 D35 D36 D17 D20 1 0.20119 -0.12601 -0.11886 0.11717 0.10603 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05269 0.20590 -0.00167 -0.18363 2 R2 -0.58411 -0.51807 -0.00328 0.00671 3 R3 0.00396 -0.00298 0.00056 0.01029 4 R4 0.00288 -0.00264 -0.00084 0.01406 5 R5 -0.05407 -0.24235 0.00101 0.01610 6 R6 -0.00007 -0.00547 0.00128 0.02307 7 R7 0.57824 0.61384 -0.00133 0.02359 8 R8 -0.00423 0.00073 -0.00037 0.02442 9 R9 -0.00315 0.00330 0.00025 0.02815 10 R10 -0.05309 -0.23397 -0.00210 0.03236 11 R11 -0.00313 0.00138 -0.00143 0.03615 12 R12 -0.00423 -0.00056 0.00169 0.04676 13 R13 0.05369 0.20119 -0.00094 0.05297 14 R14 -0.00012 0.00575 -0.00280 0.05549 15 R15 0.00287 -0.00266 0.00282 0.05633 16 R16 0.00396 -0.00277 0.00573 0.05792 17 A1 0.11052 0.08722 -0.00008 0.06178 18 A2 -0.04476 -0.02280 -0.00105 0.06351 19 A3 -0.01978 -0.03533 0.00248 0.06912 20 A4 0.04213 -0.02619 0.00368 0.07538 21 A5 0.00222 0.04006 -0.00041 0.07907 22 A6 -0.02481 0.00073 0.00362 0.08894 23 A7 0.00597 0.03425 0.00021 0.09360 24 A8 -0.01034 -0.02373 -0.00191 0.11070 25 A9 0.00369 -0.01249 0.00080 0.14395 26 A10 -0.10685 -0.10512 -0.00027 0.17153 27 A11 0.03923 0.04479 -0.00102 0.19898 28 A12 0.02199 0.03771 0.00045 0.28713 29 A13 -0.04276 -0.01622 0.00483 0.32565 30 A14 -0.00201 -0.01755 0.00465 0.32826 31 A15 0.02194 -0.00732 -0.00028 0.34901 32 A16 -0.10787 -0.08150 -0.00067 0.35056 33 A17 -0.00462 -0.04064 0.00027 0.35235 34 A18 -0.04441 -0.02478 -0.00020 0.35500 35 A19 0.02247 0.04626 0.00042 0.35715 36 A20 0.04654 0.04341 0.00075 0.35876 37 A21 0.02719 -0.00124 0.00121 0.35916 38 A22 -0.00686 0.00916 0.00007 0.36029 39 A23 0.01073 -0.00629 -0.00254 0.40049 40 A24 -0.00446 -0.00508 0.00400 0.41667 41 A25 0.11053 0.08801 0.00558 0.45312 42 A26 0.00404 0.01725 0.02140 0.80333 43 A27 0.04245 -0.00434 0.000001000.00000 44 A28 -0.02304 -0.03369 0.000001000.00000 45 A29 -0.04667 -0.02625 0.000001000.00000 46 A30 -0.02628 -0.00177 0.000001000.00000 47 D1 0.05468 0.05107 0.000001000.00000 48 D2 0.05505 0.05887 0.000001000.00000 49 D3 0.16346 0.06892 0.000001000.00000 50 D4 0.16382 0.07672 0.000001000.00000 51 D5 -0.00579 -0.03461 0.000001000.00000 52 D6 -0.00543 -0.02682 0.000001000.00000 53 D7 -0.00619 0.00197 0.000001000.00000 54 D8 -0.01015 0.01044 0.000001000.00000 55 D9 0.00700 0.00815 0.000001000.00000 56 D10 -0.01210 0.00650 0.000001000.00000 57 D11 -0.01605 0.01497 0.000001000.00000 58 D12 0.00109 0.01268 0.000001000.00000 59 D13 0.00393 0.00186 0.000001000.00000 60 D14 -0.00003 0.01033 0.000001000.00000 61 D15 0.01712 0.00804 0.000001000.00000 62 D16 0.06392 0.04780 0.000001000.00000 63 D17 0.16954 0.11717 0.000001000.00000 64 D18 -0.00127 -0.02876 0.000001000.00000 65 D19 0.05950 0.03667 0.000001000.00000 66 D20 0.16512 0.10603 0.000001000.00000 67 D21 -0.00569 -0.03989 0.000001000.00000 68 D22 0.00381 0.00517 0.000001000.00000 69 D23 -0.00667 0.01543 0.000001000.00000 70 D24 0.00925 -0.00312 0.000001000.00000 71 D25 -0.00604 0.01253 0.000001000.00000 72 D26 -0.01652 0.02279 0.000001000.00000 73 D27 -0.00060 0.00424 0.000001000.00000 74 D28 0.00958 -0.00063 0.000001000.00000 75 D29 -0.00091 0.00964 0.000001000.00000 76 D30 0.01502 -0.00892 0.000001000.00000 77 D31 -0.06012 -0.06039 0.000001000.00000 78 D32 -0.05756 -0.05324 0.000001000.00000 79 D33 0.00048 0.01795 0.000001000.00000 80 D34 0.00304 0.02509 0.000001000.00000 81 D35 -0.16601 -0.12601 0.000001000.00000 82 D36 -0.16345 -0.11886 0.000001000.00000 83 D37 -0.05714 -0.03649 0.000001000.00000 84 D38 0.00415 0.02330 0.000001000.00000 85 D39 -0.16277 -0.07876 0.000001000.00000 86 D40 -0.05626 -0.04396 0.000001000.00000 87 D41 0.00503 0.01583 0.000001000.00000 88 D42 -0.16190 -0.08622 0.000001000.00000 RFO step: Lambda0=1.514869944D-05 Lambda=-3.62365573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04921203 RMS(Int)= 0.00152166 Iteration 2 RMS(Cart)= 0.00155407 RMS(Int)= 0.00040386 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00040386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00031 0.00000 0.00169 0.00174 2.61236 R2 3.90509 0.00928 0.00000 0.01237 0.01231 3.91740 R3 2.02912 0.00059 0.00000 0.00085 0.00085 2.02997 R4 2.03127 0.00078 0.00000 0.00145 0.00145 2.03272 R5 2.62626 0.00286 0.00000 0.00507 0.00504 2.63129 R6 2.04437 -0.00441 0.00000 -0.00474 -0.00474 2.03964 R7 3.82380 0.00810 0.00000 0.04058 0.04061 3.86441 R8 2.03091 0.00050 0.00000 0.00097 0.00097 2.03188 R9 2.03031 0.00045 0.00000 0.00072 0.00072 2.03103 R10 2.63509 -0.00225 0.00000 -0.01396 -0.01389 2.62119 R11 2.03520 -0.00072 0.00000 -0.00318 -0.00318 2.03203 R12 2.03203 -0.00036 0.00000 -0.00198 -0.00198 2.03005 R13 2.61902 -0.00199 0.00000 0.00316 0.00310 2.62212 R14 2.03073 0.00054 0.00000 0.00976 0.00976 2.04049 R15 2.02913 0.00135 0.00000 0.00212 0.00212 2.03125 R16 2.03028 0.00053 0.00000 0.00125 0.00125 2.03153 A1 1.79552 0.00007 0.00000 0.00057 0.00003 1.79554 A2 2.09699 -0.00031 0.00000 0.00629 0.00617 2.10316 A3 2.04318 0.00169 0.00000 0.00984 0.00986 2.05304 A4 1.72897 0.00289 0.00000 0.00007 0.00058 1.72955 A5 1.69445 -0.00558 0.00000 -0.02909 -0.02917 1.66528 A6 1.99602 -0.00004 0.00000 -0.00093 -0.00117 1.99485 A7 2.06765 0.00618 0.00000 0.02450 0.02399 2.09163 A8 2.05885 -0.00337 0.00000 -0.00744 -0.00788 2.05096 A9 2.04316 -0.00240 0.00000 0.00637 0.00588 2.04904 A10 1.82761 -0.00069 0.00000 -0.00055 -0.00172 1.82590 A11 2.07473 -0.00124 0.00000 -0.00876 -0.00913 2.06560 A12 2.10149 -0.00167 0.00000 -0.00604 -0.00624 2.09525 A13 1.70668 0.00591 0.00000 0.05483 0.05521 1.76189 A14 1.65078 -0.00144 0.00000 -0.03847 -0.03811 1.61267 A15 1.97641 0.00107 0.00000 0.00726 0.00777 1.98417 A16 1.80019 0.00247 0.00000 0.01051 0.00984 1.81003 A17 1.71729 -0.00573 0.00000 -0.06988 -0.06957 1.64772 A18 1.74258 0.00191 0.00000 -0.01222 -0.01205 1.73053 A19 2.03582 0.00111 0.00000 0.02374 0.02315 2.05896 A20 2.07603 -0.00008 0.00000 0.02504 0.02480 2.10083 A21 2.00124 -0.00038 0.00000 -0.00776 -0.00964 1.99161 A22 2.07300 0.00540 0.00000 0.00739 0.00655 2.07955 A23 2.05713 -0.00171 0.00000 0.00098 0.00127 2.05840 A24 2.08268 -0.00424 0.00000 -0.01379 -0.01343 2.06925 A25 1.80321 0.00159 0.00000 0.02019 0.01936 1.82257 A26 1.66488 -0.00608 0.00000 -0.05592 -0.05573 1.60915 A27 1.78823 0.00063 0.00000 -0.00096 -0.00065 1.78758 A28 2.04795 0.00225 0.00000 0.02596 0.02601 2.07396 A29 2.06781 0.00000 0.00000 0.00315 0.00324 2.07105 A30 1.99863 -0.00006 0.00000 -0.00864 -0.00935 1.98928 D1 1.19606 -0.00483 0.00000 0.00089 0.00019 1.19626 D2 -1.43780 -0.00496 0.00000 -0.04938 -0.04969 -1.48748 D3 3.09219 -0.00134 0.00000 0.00412 0.00365 3.09584 D4 0.45832 -0.00147 0.00000 -0.04615 -0.04623 0.41210 D5 -0.63659 0.00110 0.00000 0.03131 0.03110 -0.60550 D6 3.01273 0.00097 0.00000 -0.01897 -0.01878 2.99395 D7 -0.11246 0.00061 0.00000 -0.05420 -0.05452 -0.16698 D8 -2.20267 -0.00017 0.00000 -0.06828 -0.06813 -2.27079 D9 2.04560 0.00155 0.00000 -0.04257 -0.04283 2.00278 D10 -2.27543 -0.00019 0.00000 -0.06123 -0.06144 -2.33688 D11 1.91754 -0.00096 0.00000 -0.07531 -0.07505 1.84250 D12 -0.11737 0.00075 0.00000 -0.04961 -0.04975 -0.16712 D13 1.98049 0.00056 0.00000 -0.05334 -0.05362 1.92688 D14 -0.10972 -0.00022 0.00000 -0.06742 -0.06722 -0.17694 D15 -2.14463 0.00150 0.00000 -0.04172 -0.04192 -2.18655 D16 -1.09546 0.00417 0.00000 0.06021 0.05998 -1.03548 D17 -2.97594 -0.00207 0.00000 -0.00281 -0.00263 -2.97856 D18 0.72792 0.00123 0.00000 0.00980 0.00962 0.73754 D19 1.54292 0.00399 0.00000 0.10598 0.10583 1.64875 D20 -0.33755 -0.00225 0.00000 0.04296 0.04322 -0.29433 D21 -2.91688 0.00105 0.00000 0.05558 0.05547 -2.86142 D22 -0.11168 -0.00003 0.00000 -0.07024 -0.07023 -0.18190 D23 1.98266 -0.00012 0.00000 -0.06639 -0.06671 1.91595 D24 -2.25883 -0.00158 0.00000 -0.09646 -0.09599 -2.35481 D25 2.02931 0.00076 0.00000 -0.05801 -0.05771 1.97160 D26 -2.15954 0.00067 0.00000 -0.05417 -0.05420 -2.21374 D27 -0.11783 -0.00079 0.00000 -0.08424 -0.08348 -0.20131 D28 -2.26009 0.00246 0.00000 -0.04957 -0.04988 -2.30997 D29 -0.16575 0.00237 0.00000 -0.04573 -0.04636 -0.21212 D30 1.87595 0.00091 0.00000 -0.07580 -0.07564 1.80031 D31 1.20867 -0.00488 0.00000 -0.00075 -0.00114 1.20753 D32 -1.53650 -0.00240 0.00000 0.01697 0.01681 -1.51969 D33 -0.65099 0.00001 0.00000 0.06655 0.06685 -0.58414 D34 2.88702 0.00250 0.00000 0.08427 0.08480 2.97182 D35 3.11551 -0.00093 0.00000 0.00232 0.00195 3.11746 D36 0.37034 0.00155 0.00000 0.02005 0.01990 0.39024 D37 -1.09315 0.00441 0.00000 0.05676 0.05712 -1.03603 D38 0.71080 -0.00103 0.00000 0.01193 0.01184 0.72264 D39 -3.05438 0.00255 0.00000 0.04262 0.04288 -3.01150 D40 1.64614 0.00252 0.00000 0.04226 0.04248 1.68862 D41 -2.83309 -0.00292 0.00000 -0.00257 -0.00280 -2.83589 D42 -0.31508 0.00066 0.00000 0.02813 0.02824 -0.28684 Item Value Threshold Converged? Maximum Force 0.009277 0.000450 NO RMS Force 0.002774 0.000300 NO Maximum Displacement 0.129534 0.001800 NO RMS Displacement 0.049148 0.001200 NO Predicted change in Energy=-2.065989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582614 2.693345 0.006184 2 6 0 1.396529 1.576110 -0.012788 3 6 0 0.895560 0.361665 -0.474295 4 6 0 -0.685693 -0.045549 0.756825 5 6 0 -0.565404 0.895637 1.768596 6 6 0 -0.800616 2.232266 1.479753 7 1 0 0.944888 3.625245 0.398932 8 1 0 2.211432 1.540868 0.694065 9 1 0 0.061303 0.652658 2.613656 10 1 0 -1.627176 2.486959 0.841536 11 1 0 -0.588474 2.967960 2.234377 12 1 0 -0.140750 2.797037 -0.783154 13 1 0 1.493053 -0.521869 -0.338348 14 1 0 0.277009 0.333608 -1.352785 15 1 0 -1.427596 0.122924 -0.003091 16 1 0 -0.486518 -1.082716 0.953397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382401 0.000000 3 C 2.401152 1.392421 0.000000 4 C 3.110242 2.749133 2.044955 0.000000 5 C 2.766911 2.735974 2.729488 1.387077 0.000000 6 C 2.072999 2.735994 3.192878 2.392546 1.387564 7 H 1.074212 2.138328 3.378745 4.032569 3.407010 8 H 2.110553 1.079329 2.118278 3.303632 3.046597 9 H 3.351877 3.087685 3.211869 2.119745 1.079781 10 H 2.371408 3.271438 3.551406 2.703177 2.125819 11 H 2.532134 3.305637 4.041292 3.357656 2.124149 12 H 1.075668 2.108875 2.664652 3.278535 3.210464 13 H 3.359346 2.125282 1.075226 2.484596 3.268911 14 H 2.740174 2.143066 1.074774 2.349683 3.281548 15 H 3.263142 3.176086 2.382454 1.075302 2.116444 16 H 4.037189 3.398343 2.456559 1.074256 2.141180 6 7 8 9 10 6 C 0.000000 7 H 2.480997 0.000000 8 H 3.188694 2.456800 0.000000 9 H 2.126923 3.810774 3.016090 0.000000 10 H 1.074891 2.847297 3.956228 3.058763 0.000000 11 H 1.075038 2.480338 3.499803 2.434479 1.802850 12 H 2.423868 1.806063 3.048425 4.022127 2.223786 13 H 4.018914 4.247661 2.415953 3.484788 4.492327 14 H 3.576234 3.788067 3.064158 3.985095 3.616336 15 H 2.653536 4.249300 3.967255 3.056927 2.518311 16 H 3.371174 4.951894 3.772185 2.463350 3.749159 11 12 13 14 15 11 H 0.000000 12 H 3.055350 0.000000 13 H 4.809426 3.725896 0.000000 14 H 4.533939 2.562711 1.799913 0.000000 15 H 3.715457 3.068444 3.009708 2.184431 0.000000 16 H 4.249622 4.264698 2.429373 2.812014 1.803902 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 -0.870789 1.298537 0.258775 2 6 0 -1.352480 0.198410 -0.425861 3 6 0 -1.174593 -1.078096 0.101135 4 6 0 0.852630 -1.290552 0.265665 5 6 0 1.354784 -0.196899 -0.424079 6 6 0 1.184380 1.073573 0.107142 7 1 0 -0.964936 2.284178 -0.157853 8 1 0 -1.455908 0.283692 -1.496832 9 1 0 1.504055 -0.295410 -1.488945 10 1 0 1.319502 1.215890 1.163967 11 1 0 1.466742 1.923342 -0.487729 12 1 0 -0.897186 1.268015 1.333686 13 1 0 -1.419158 -1.923911 -0.516032 14 1 0 -1.323471 -1.252393 1.151180 15 1 0 0.852759 -1.252500 1.340293 16 1 0 0.954007 -2.280746 -0.138396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603647 3.9354903 2.4766336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9798893567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600050939 A.U. after 14 cycles Convg = 0.7527D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008679034 0.002128054 -0.003987091 2 6 -0.003588425 -0.000256890 -0.002740159 3 6 0.005085309 -0.001326967 0.001261479 4 6 0.000521298 -0.003801284 0.004318106 5 6 -0.005344788 0.002432470 -0.002869416 6 6 -0.003888585 -0.003693317 0.009077623 7 1 0.001313766 -0.000450146 -0.000043240 8 1 -0.000746103 0.000461518 -0.002830986 9 1 -0.001962078 0.001088458 -0.002280374 10 1 0.001097547 -0.000672659 -0.001410409 11 1 -0.000237095 0.000422199 -0.000265901 12 1 -0.001356723 0.000271994 0.001433036 13 1 0.001315712 0.000580662 -0.002018847 14 1 0.000560543 0.002829820 -0.000196648 15 1 -0.000600474 0.000032919 0.000715171 16 1 -0.000848937 -0.000046831 0.001837657 ------------------------------------------------------------------- Cartesian Forces: Max 0.009077623 RMS 0.002817399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007861701 RMS 0.001756486 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18031 0.00676 0.00997 0.01243 0.01635 Eigenvalues --- 0.02293 0.02424 0.02596 0.02845 0.03259 Eigenvalues --- 0.03655 0.04705 0.05220 0.05564 0.05592 Eigenvalues --- 0.05981 0.06188 0.06390 0.06931 0.07619 Eigenvalues --- 0.08342 0.09010 0.09383 0.11177 0.14318 Eigenvalues --- 0.16957 0.19753 0.28678 0.32575 0.32669 Eigenvalues --- 0.34901 0.35057 0.35234 0.35500 0.35715 Eigenvalues --- 0.35875 0.35920 0.36033 0.39919 0.41732 Eigenvalues --- 0.45141 0.772131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.63027 -0.50413 -0.24502 -0.23421 0.20489 R13 D35 D36 D17 A10 1 0.19718 -0.12656 -0.12378 0.11610 -0.10828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05228 0.20489 -0.00039 -0.18031 2 R2 -0.58456 -0.50413 0.00150 0.00676 3 R3 0.00398 -0.00317 0.00002 0.00997 4 R4 0.00290 -0.00300 -0.00117 0.01243 5 R5 -0.05428 -0.24502 0.00027 0.01635 6 R6 -0.00008 -0.00834 0.00021 0.02293 7 R7 0.57954 0.63027 -0.00031 0.02424 8 R8 -0.00422 0.00062 0.00008 0.02596 9 R9 -0.00313 0.00279 -0.00039 0.02845 10 R10 -0.05268 -0.23421 0.00016 0.03259 11 R11 -0.00313 0.00126 0.00066 0.03655 12 R12 -0.00422 -0.00050 0.00040 0.04705 13 R13 0.05396 0.19718 0.00053 0.05220 14 R14 -0.00008 0.00270 0.00018 0.05564 15 R15 0.00290 -0.00342 -0.00029 0.05592 16 R16 0.00399 -0.00287 -0.00005 0.05981 17 A1 0.11074 0.08622 -0.00022 0.06188 18 A2 -0.04522 -0.02408 -0.00010 0.06390 19 A3 -0.01623 -0.03123 0.00013 0.06931 20 A4 0.04284 -0.02792 0.00030 0.07619 21 A5 0.00007 0.03939 -0.00017 0.08342 22 A6 -0.02308 0.00249 -0.00009 0.09010 23 A7 0.00947 0.04207 0.00031 0.09383 24 A8 -0.01158 -0.02834 -0.00004 0.11177 25 A9 0.00166 -0.01501 0.00077 0.14318 26 A10 -0.10738 -0.10828 0.00002 0.16957 27 A11 0.04267 0.04704 -0.00044 0.19753 28 A12 0.02087 0.03047 0.00009 0.28678 29 A13 -0.04307 -0.01995 0.00037 0.32575 30 A14 -0.00250 -0.00420 0.00178 0.32669 31 A15 0.02229 -0.00374 0.00000 0.34901 32 A16 -0.10806 -0.08235 -0.00023 0.35057 33 A17 -0.00194 -0.03231 -0.00014 0.35234 34 A18 -0.04330 -0.02407 0.00023 0.35500 35 A19 0.01573 0.03407 -0.00003 0.35715 36 A20 0.04595 0.04383 -0.00021 0.35875 37 A21 0.02254 -0.00358 -0.00014 0.35920 38 A22 -0.01027 0.01093 -0.00021 0.36033 39 A23 0.01166 -0.00611 0.00028 0.39919 40 A24 -0.00200 -0.00539 0.00016 0.41732 41 A25 0.11001 0.08280 0.00173 0.45141 42 A26 0.00191 0.01432 0.01608 0.77213 43 A27 0.04223 -0.00595 0.000001000.00000 44 A28 -0.02040 -0.02933 0.000001000.00000 45 A29 -0.04569 -0.02507 0.000001000.00000 46 A30 -0.02344 0.00134 0.000001000.00000 47 D1 0.05236 0.05154 0.000001000.00000 48 D2 0.05310 0.05892 0.000001000.00000 49 D3 0.16313 0.06659 0.000001000.00000 50 D4 0.16388 0.07398 0.000001000.00000 51 D5 -0.00742 -0.03493 0.000001000.00000 52 D6 -0.00667 -0.02754 0.000001000.00000 53 D7 -0.00902 0.00203 0.000001000.00000 54 D8 -0.00979 0.01200 0.000001000.00000 55 D9 0.00780 0.00774 0.000001000.00000 56 D10 -0.01532 0.00873 0.000001000.00000 57 D11 -0.01608 0.01871 0.000001000.00000 58 D12 0.00151 0.01444 0.000001000.00000 59 D13 0.00061 0.00246 0.000001000.00000 60 D14 -0.00016 0.01244 0.000001000.00000 61 D15 0.01743 0.00817 0.000001000.00000 62 D16 0.06268 0.04074 0.000001000.00000 63 D17 0.16818 0.11610 0.000001000.00000 64 D18 -0.00149 -0.02238 0.000001000.00000 65 D19 0.05854 0.02994 0.000001000.00000 66 D20 0.16405 0.10530 0.000001000.00000 67 D21 -0.00562 -0.03319 0.000001000.00000 68 D22 0.00656 0.01174 0.000001000.00000 69 D23 -0.00245 0.01808 0.000001000.00000 70 D24 0.01326 0.00359 0.000001000.00000 71 D25 -0.00837 0.01145 0.000001000.00000 72 D26 -0.01739 0.01780 0.000001000.00000 73 D27 -0.00168 0.00331 0.000001000.00000 74 D28 0.00814 0.00393 0.000001000.00000 75 D29 -0.00088 0.01028 0.000001000.00000 76 D30 0.01483 -0.00421 0.000001000.00000 77 D31 -0.05736 -0.05864 0.000001000.00000 78 D32 -0.05536 -0.05585 0.000001000.00000 79 D33 0.00387 0.01659 0.000001000.00000 80 D34 0.00587 0.01937 0.000001000.00000 81 D35 -0.16649 -0.12656 0.000001000.00000 82 D36 -0.16449 -0.12378 0.000001000.00000 83 D37 -0.05641 -0.03767 0.000001000.00000 84 D38 0.00541 0.01919 0.000001000.00000 85 D39 -0.16326 -0.07571 0.000001000.00000 86 D40 -0.05521 -0.04062 0.000001000.00000 87 D41 0.00662 0.01624 0.000001000.00000 88 D42 -0.16205 -0.07865 0.000001000.00000 RFO step: Lambda0=8.353786218D-07 Lambda=-8.01818064D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02697396 RMS(Int)= 0.00041282 Iteration 2 RMS(Cart)= 0.00046414 RMS(Int)= 0.00010172 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61236 -0.00195 0.00000 -0.00116 -0.00114 2.61122 R2 3.91740 0.00786 0.00000 0.02956 0.02959 3.94699 R3 2.02997 0.00004 0.00000 -0.00047 -0.00047 2.02949 R4 2.03272 -0.00011 0.00000 -0.00083 -0.00083 2.03189 R5 2.63129 -0.00180 0.00000 -0.00398 -0.00405 2.62724 R6 2.03964 -0.00243 0.00000 0.00126 0.00126 2.04090 R7 3.86441 0.00715 0.00000 0.04530 0.04525 3.90966 R8 2.03188 0.00000 0.00000 -0.00110 -0.00110 2.03078 R9 2.03103 -0.00024 0.00000 -0.00159 -0.00159 2.02944 R10 2.62119 -0.00100 0.00000 -0.00555 -0.00549 2.61571 R11 2.03203 -0.00009 0.00000 0.00041 0.00041 2.03243 R12 2.03005 0.00022 0.00000 0.00037 0.00037 2.03042 R13 2.62212 -0.00254 0.00000 -0.00268 -0.00266 2.61945 R14 2.04049 -0.00317 0.00000 -0.00787 -0.00787 2.03262 R15 2.03125 -0.00017 0.00000 -0.00057 -0.00057 2.03068 R16 2.03153 0.00006 0.00000 -0.00001 -0.00001 2.03151 A1 1.79554 0.00031 0.00000 0.00512 0.00490 1.80044 A2 2.10316 -0.00061 0.00000 0.00164 0.00161 2.10477 A3 2.05304 0.00061 0.00000 0.00261 0.00268 2.05573 A4 1.72955 0.00186 0.00000 -0.00074 -0.00063 1.72893 A5 1.66528 -0.00272 0.00000 -0.01615 -0.01611 1.64917 A6 1.99485 0.00025 0.00000 0.00158 0.00151 1.99636 A7 2.09163 0.00353 0.00000 0.01016 0.00984 2.10147 A8 2.05096 -0.00160 0.00000 -0.00213 -0.00246 2.04850 A9 2.04904 -0.00175 0.00000 0.00906 0.00883 2.05787 A10 1.82590 0.00019 0.00000 0.00853 0.00815 1.83404 A11 2.06560 -0.00071 0.00000 0.00533 0.00524 2.07084 A12 2.09525 -0.00117 0.00000 -0.00728 -0.00724 2.08801 A13 1.76189 0.00244 0.00000 0.01200 0.01207 1.77396 A14 1.61267 -0.00028 0.00000 -0.02669 -0.02664 1.58603 A15 1.98417 0.00065 0.00000 0.00459 0.00466 1.98883 A16 1.81003 0.00003 0.00000 -0.01614 -0.01620 1.79383 A17 1.64772 -0.00054 0.00000 0.01775 0.01760 1.66532 A18 1.73053 0.00217 0.00000 0.00438 0.00449 1.73502 A19 2.05896 -0.00112 0.00000 -0.01328 -0.01322 2.04575 A20 2.10083 -0.00013 0.00000 0.00516 0.00519 2.10602 A21 1.99161 0.00036 0.00000 0.00572 0.00563 1.99724 A22 2.07955 0.00405 0.00000 0.01885 0.01869 2.09824 A23 2.05840 -0.00157 0.00000 -0.00747 -0.00735 2.05105 A24 2.06925 -0.00262 0.00000 -0.01459 -0.01455 2.05469 A25 1.82257 -0.00027 0.00000 -0.00642 -0.00662 1.81594 A26 1.60915 -0.00165 0.00000 -0.00005 0.00011 1.60926 A27 1.78758 0.00084 0.00000 -0.00417 -0.00417 1.78341 A28 2.07396 0.00030 0.00000 0.00634 0.00629 2.08025 A29 2.07105 0.00001 0.00000 0.00103 0.00108 2.07213 A30 1.98928 0.00028 0.00000 -0.00112 -0.00116 1.98812 D1 1.19626 -0.00247 0.00000 -0.00600 -0.00613 1.19012 D2 -1.48748 -0.00240 0.00000 -0.04843 -0.04840 -1.53589 D3 3.09584 -0.00021 0.00000 -0.00261 -0.00275 3.09308 D4 0.41210 -0.00014 0.00000 -0.04504 -0.04502 0.36707 D5 -0.60550 0.00035 0.00000 0.00917 0.00910 -0.59640 D6 2.99395 0.00042 0.00000 -0.03327 -0.03317 2.96078 D7 -0.16698 0.00041 0.00000 -0.03106 -0.03115 -0.19813 D8 -2.27079 0.00068 0.00000 -0.03645 -0.03650 -2.30729 D9 2.00278 0.00070 0.00000 -0.03467 -0.03473 1.96805 D10 -2.33688 0.00025 0.00000 -0.03434 -0.03438 -2.37125 D11 1.84250 0.00052 0.00000 -0.03973 -0.03972 1.80277 D12 -0.16712 0.00054 0.00000 -0.03795 -0.03795 -0.20507 D13 1.92688 0.00026 0.00000 -0.03222 -0.03229 1.89458 D14 -0.17694 0.00053 0.00000 -0.03761 -0.03764 -0.21458 D15 -2.18655 0.00055 0.00000 -0.03583 -0.03587 -2.22242 D16 -1.03548 0.00175 0.00000 0.03840 0.03844 -0.99703 D17 -2.97856 -0.00105 0.00000 0.01512 0.01513 -2.96344 D18 0.73754 0.00108 0.00000 0.00859 0.00854 0.74608 D19 1.64875 0.00172 0.00000 0.07792 0.07805 1.72681 D20 -0.29433 -0.00108 0.00000 0.05464 0.05473 -0.23960 D21 -2.86142 0.00105 0.00000 0.04812 0.04815 -2.81327 D22 -0.18190 0.00089 0.00000 -0.03634 -0.03630 -0.21821 D23 1.91595 -0.00047 0.00000 -0.04828 -0.04838 1.86757 D24 -2.35481 0.00013 0.00000 -0.03789 -0.03790 -2.39271 D25 1.97160 0.00125 0.00000 -0.02171 -0.02158 1.95001 D26 -2.21374 -0.00011 0.00000 -0.03365 -0.03366 -2.24740 D27 -0.20131 0.00049 0.00000 -0.02326 -0.02318 -0.22449 D28 -2.30997 0.00218 0.00000 -0.02157 -0.02152 -2.33149 D29 -0.21212 0.00082 0.00000 -0.03351 -0.03360 -0.24572 D30 1.80031 0.00142 0.00000 -0.02312 -0.02312 1.77719 D31 1.20753 -0.00252 0.00000 0.01843 0.01831 1.22585 D32 -1.51969 -0.00152 0.00000 0.03031 0.03023 -1.48946 D33 -0.58414 -0.00147 0.00000 0.01187 0.01178 -0.57236 D34 2.97182 -0.00048 0.00000 0.02375 0.02370 2.99552 D35 3.11746 0.00016 0.00000 0.01489 0.01482 3.13228 D36 0.39024 0.00115 0.00000 0.02677 0.02674 0.41697 D37 -1.03603 0.00176 0.00000 0.00973 0.00964 -1.02639 D38 0.72264 -0.00027 0.00000 0.00808 0.00800 0.73064 D39 -3.01150 0.00089 0.00000 0.01894 0.01894 -2.99256 D40 1.68862 0.00102 0.00000 -0.00047 -0.00057 1.68805 D41 -2.83589 -0.00101 0.00000 -0.00212 -0.00221 -2.83810 D42 -0.28684 0.00015 0.00000 0.00874 0.00873 -0.27812 Item Value Threshold Converged? Maximum Force 0.007862 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.081505 0.001800 NO RMS Displacement 0.026946 0.001200 NO Predicted change in Energy=-4.221730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580020 2.691192 -0.000277 2 6 0 1.403579 1.581774 -0.017900 3 6 0 0.921722 0.354697 -0.459448 4 6 0 -0.708842 -0.049497 0.748129 5 6 0 -0.582307 0.888998 1.757658 6 6 0 -0.804924 2.231533 1.494091 7 1 0 0.935587 3.629874 0.381613 8 1 0 2.249584 1.580705 0.653418 9 1 0 0.052105 0.640946 2.590092 10 1 0 -1.633558 2.512793 0.870396 11 1 0 -0.566739 2.953659 2.254021 12 1 0 -0.159261 2.778993 -0.776082 13 1 0 1.526072 -0.520905 -0.307978 14 1 0 0.303606 0.311412 -1.336598 15 1 0 -1.446833 0.140901 -0.010723 16 1 0 -0.529649 -1.090926 0.942450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381799 0.000000 3 C 2.405579 1.390277 0.000000 4 C 3.119720 2.776719 2.068901 0.000000 5 C 2.772948 2.752506 2.731875 1.384172 0.000000 6 C 2.088658 2.754231 3.212497 2.401831 1.386155 7 H 1.073961 2.138537 3.381473 4.046758 3.421973 8 H 2.109015 1.079997 2.122448 3.379173 3.117276 9 H 3.345477 3.084358 3.184002 2.109166 1.075619 10 H 2.385336 3.298495 3.599350 2.726789 2.128162 11 H 2.542795 3.305427 4.041415 3.362566 2.123545 12 H 1.075230 2.109655 2.673199 3.259695 3.189183 13 H 3.362627 2.126125 1.074645 2.516432 3.271077 14 H 2.743267 2.136054 1.073934 2.345505 3.269995 15 H 3.257641 3.193903 2.420148 1.075518 2.105760 16 H 4.052717 3.435545 2.482261 1.074451 2.141830 6 7 8 9 10 6 C 0.000000 7 H 2.494462 0.000000 8 H 3.234243 2.449399 0.000000 9 H 2.113216 3.819896 3.076161 0.000000 10 H 1.074587 2.843815 3.999333 3.050020 0.000000 11 H 1.075031 2.494025 3.518324 2.417550 1.801912 12 H 2.422866 1.806364 3.046621 3.993376 2.226051 13 H 4.031986 4.248903 2.421677 3.452722 4.535984 14 H 3.595623 3.789966 3.059102 3.948512 3.670083 15 H 2.654667 4.242969 4.022141 3.043206 2.537146 16 H 3.379174 4.974676 3.865914 2.460192 3.769695 11 12 13 14 15 11 H 0.000000 12 H 3.062364 0.000000 13 H 4.797530 3.734809 0.000000 14 H 4.542193 2.572427 1.801454 0.000000 15 H 3.716886 3.033669 3.060149 2.202511 0.000000 16 H 4.252089 4.250508 2.472748 2.802664 1.807530 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 -0.897780 1.278107 0.276491 2 6 0 -1.372461 0.176103 -0.408808 3 6 0 -1.159554 -1.105585 0.085980 4 6 0 0.893741 -1.275928 0.273909 5 6 0 1.357542 -0.174774 -0.424862 6 6 0 1.174437 1.101816 0.083289 7 1 0 -1.021587 2.266480 -0.124986 8 1 0 -1.543018 0.286602 -1.469513 9 1 0 1.481002 -0.277057 -1.488465 10 1 0 1.328668 1.275356 1.132495 11 1 0 1.416881 1.944921 -0.538070 12 1 0 -0.886265 1.233581 1.350737 13 1 0 -1.390143 -1.945695 -0.543230 14 1 0 -1.287994 -1.298082 1.134685 15 1 0 0.902669 -1.216491 1.347746 16 1 0 1.024236 -2.268049 -0.117385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529836 3.8896815 2.4528016 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4433631516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600403082 A.U. after 13 cycles Convg = 0.4217D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005926693 0.001304725 -0.003470198 2 6 -0.000316853 0.000722144 -0.000559623 3 6 0.001636832 -0.000508406 -0.000047873 4 6 -0.001103896 -0.001591955 0.003562003 5 6 -0.002501528 0.002868863 -0.001467272 6 6 -0.003349531 -0.002486405 0.005771554 7 1 0.001591864 -0.000349873 -0.000372362 8 1 -0.002360547 -0.000735371 -0.001554710 9 1 -0.000529025 -0.000295126 0.000814362 10 1 0.001028220 -0.000765175 -0.001871088 11 1 -0.000451975 -0.000026789 0.000053431 12 1 -0.001515593 0.000268323 0.001257917 13 1 0.001368615 0.000373872 -0.001880144 14 1 -0.000080072 0.001798387 -0.000601012 15 1 0.000582513 -0.001073629 -0.000983867 16 1 0.000074283 0.000496412 0.001348882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005926693 RMS 0.001892302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005583080 RMS 0.001209794 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 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17823 0.00526 0.01001 0.01541 0.01790 Eigenvalues --- 0.02308 0.02420 0.02745 0.02932 0.03272 Eigenvalues --- 0.03468 0.04647 0.05374 0.05563 0.05654 Eigenvalues --- 0.06031 0.06318 0.06499 0.06952 0.07663 Eigenvalues --- 0.08148 0.09253 0.09392 0.11302 0.14380 Eigenvalues --- 0.16896 0.19641 0.28663 0.32433 0.32677 Eigenvalues --- 0.34901 0.35057 0.35234 0.35502 0.35715 Eigenvalues --- 0.35878 0.35921 0.36034 0.39872 0.41776 Eigenvalues --- 0.44981 0.725321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.63563 -0.49545 -0.24664 -0.23291 0.20270 R13 D36 D35 D17 A10 1 0.19531 -0.13331 -0.12460 0.11468 -0.11329 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05238 0.20270 -0.00072 -0.17823 2 R2 -0.58465 -0.49545 0.00088 0.00526 3 R3 0.00399 -0.00321 0.00002 0.01001 4 R4 0.00291 -0.00286 0.00113 0.01541 5 R5 -0.05500 -0.24664 0.00088 0.01790 6 R6 -0.00007 -0.01209 0.00035 0.02308 7 R7 0.58027 0.63563 -0.00028 0.02420 8 R8 -0.00421 0.00110 0.00029 0.02745 9 R9 -0.00312 0.00334 -0.00036 0.02932 10 R10 -0.05174 -0.23291 0.00100 0.03272 11 R11 -0.00311 0.00139 0.00078 0.03468 12 R12 -0.00421 -0.00084 0.00068 0.04647 13 R13 0.05398 0.19531 -0.00040 0.05374 14 R14 -0.00009 0.00476 0.00034 0.05563 15 R15 0.00291 -0.00371 0.00037 0.05654 16 R16 0.00400 -0.00308 -0.00119 0.06031 17 A1 0.11097 0.08384 0.00058 0.06318 18 A2 -0.04620 -0.02532 0.00125 0.06499 19 A3 -0.01415 -0.02911 0.00013 0.06952 20 A4 0.04367 -0.02449 0.00023 0.07663 21 A5 -0.00127 0.03570 0.00130 0.08148 22 A6 -0.02229 0.00418 0.00091 0.09253 23 A7 0.01113 0.04616 0.00014 0.09392 24 A8 -0.01212 -0.02796 0.00038 0.11302 25 A9 0.00062 -0.02155 0.00047 0.14380 26 A10 -0.10808 -0.11329 0.00103 0.16896 27 A11 0.04413 0.04386 -0.00163 0.19641 28 A12 0.01938 0.03188 0.00065 0.28663 29 A13 -0.04269 -0.02056 0.00289 0.32433 30 A14 -0.00231 0.00452 -0.00118 0.32677 31 A15 0.02169 -0.00386 -0.00008 0.34901 32 A16 -0.10799 -0.07896 0.00024 0.35057 33 A17 -0.00225 -0.03813 -0.00005 0.35234 34 A18 -0.04373 -0.02214 -0.00027 0.35502 35 A19 0.01593 0.03456 -0.00015 0.35715 36 A20 0.04589 0.04288 0.00044 0.35878 37 A21 0.02334 -0.00238 0.00005 0.35921 38 A22 -0.01187 0.00878 0.00029 0.36034 39 A23 0.01241 -0.00362 0.00067 0.39872 40 A24 -0.00113 -0.00156 0.00001 0.41776 41 A25 0.10947 0.08233 0.00128 0.44981 42 A26 0.00168 0.00598 0.00999 0.72532 43 A27 0.04236 -0.00039 0.000001000.00000 44 A28 -0.02088 -0.02871 0.000001000.00000 45 A29 -0.04364 -0.02643 0.000001000.00000 46 A30 -0.02297 0.00489 0.000001000.00000 47 D1 0.05060 0.05524 0.000001000.00000 48 D2 0.05160 0.06969 0.000001000.00000 49 D3 0.16254 0.07248 0.000001000.00000 50 D4 0.16354 0.08694 0.000001000.00000 51 D5 -0.00842 -0.02624 0.000001000.00000 52 D6 -0.00742 -0.01179 0.000001000.00000 53 D7 -0.01023 0.00222 0.000001000.00000 54 D8 -0.01011 0.01447 0.000001000.00000 55 D9 0.00712 0.00795 0.000001000.00000 56 D10 -0.01653 0.00966 0.000001000.00000 57 D11 -0.01641 0.02191 0.000001000.00000 58 D12 0.00082 0.01538 0.000001000.00000 59 D13 -0.00053 0.00172 0.000001000.00000 60 D14 -0.00041 0.01397 0.000001000.00000 61 D15 0.01682 0.00744 0.000001000.00000 62 D16 0.06103 0.03191 0.000001000.00000 63 D17 0.16771 0.11468 0.000001000.00000 64 D18 -0.00202 -0.02147 0.000001000.00000 65 D19 0.05709 0.01602 0.000001000.00000 66 D20 0.16377 0.09879 0.000001000.00000 67 D21 -0.00596 -0.03737 0.000001000.00000 68 D22 0.00846 0.01612 0.000001000.00000 69 D23 -0.00111 0.02178 0.000001000.00000 70 D24 0.01429 0.00643 0.000001000.00000 71 D25 -0.00866 0.00677 0.000001000.00000 72 D26 -0.01823 0.01242 0.000001000.00000 73 D27 -0.00283 -0.00293 0.000001000.00000 74 D28 0.00832 0.00156 0.000001000.00000 75 D29 -0.00126 0.00722 0.000001000.00000 76 D30 0.01415 -0.00813 0.000001000.00000 77 D31 -0.05580 -0.06036 0.000001000.00000 78 D32 -0.05417 -0.06907 0.000001000.00000 79 D33 0.00392 0.01823 0.000001000.00000 80 D34 0.00554 0.00952 0.000001000.00000 81 D35 -0.16611 -0.12460 0.000001000.00000 82 D36 -0.16449 -0.13331 0.000001000.00000 83 D37 -0.05674 -0.03609 0.000001000.00000 84 D38 0.00516 0.01144 0.000001000.00000 85 D39 -0.16410 -0.07988 0.000001000.00000 86 D40 -0.05515 -0.02784 0.000001000.00000 87 D41 0.00675 0.01968 0.000001000.00000 88 D42 -0.16252 -0.07164 0.000001000.00000 RFO step: Lambda0=2.926943524D-06 Lambda=-6.14260276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02072874 RMS(Int)= 0.00022697 Iteration 2 RMS(Cart)= 0.00026652 RMS(Int)= 0.00006276 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00171 0.00000 -0.00302 -0.00303 2.60819 R2 3.94699 0.00558 0.00000 0.00156 0.00156 3.94855 R3 2.02949 0.00009 0.00000 0.00034 0.00034 2.02983 R4 2.03189 0.00016 0.00000 0.00026 0.00026 2.03215 R5 2.62724 -0.00085 0.00000 -0.00347 -0.00348 2.62377 R6 2.04090 -0.00281 0.00000 -0.00025 -0.00025 2.04065 R7 3.90966 0.00420 0.00000 0.00027 0.00028 3.90993 R8 2.03078 0.00020 0.00000 -0.00033 -0.00033 2.03046 R9 2.02944 0.00046 0.00000 0.00091 0.00091 2.03035 R10 2.61571 0.00010 0.00000 0.00295 0.00296 2.61866 R11 2.03243 0.00010 0.00000 -0.00123 -0.00123 2.03120 R12 2.03042 -0.00022 0.00000 -0.00042 -0.00042 2.03000 R13 2.61945 -0.00171 0.00000 0.00015 0.00016 2.61962 R14 2.03262 0.00039 0.00000 0.00677 0.00677 2.03939 R15 2.03068 0.00009 0.00000 0.00027 0.00027 2.03095 R16 2.03151 -0.00008 0.00000 -0.00026 -0.00026 2.03126 A1 1.80044 0.00028 0.00000 0.00335 0.00321 1.80365 A2 2.10477 -0.00041 0.00000 -0.00790 -0.00790 2.09687 A3 2.05573 0.00028 0.00000 0.00610 0.00611 2.06183 A4 1.72893 0.00140 0.00000 0.01105 0.01115 1.74007 A5 1.64917 -0.00197 0.00000 -0.00828 -0.00823 1.64094 A6 1.99636 0.00024 0.00000 -0.00150 -0.00149 1.99486 A7 2.10147 0.00197 0.00000 0.00574 0.00556 2.10703 A8 2.04850 -0.00032 0.00000 0.00552 0.00549 2.05399 A9 2.05787 -0.00161 0.00000 -0.00302 -0.00307 2.05480 A10 1.83404 -0.00030 0.00000 -0.00244 -0.00258 1.83146 A11 2.07084 -0.00089 0.00000 0.00699 0.00701 2.07785 A12 2.08801 -0.00035 0.00000 -0.00518 -0.00521 2.08281 A13 1.77396 0.00190 0.00000 0.00418 0.00424 1.77820 A14 1.58603 0.00019 0.00000 -0.00807 -0.00808 1.57796 A15 1.98883 0.00034 0.00000 0.00115 0.00115 1.98998 A16 1.79383 0.00105 0.00000 0.01334 0.01328 1.80711 A17 1.66532 -0.00207 0.00000 -0.02844 -0.02845 1.63687 A18 1.73502 0.00118 0.00000 -0.00122 -0.00116 1.73386 A19 2.04575 0.00033 0.00000 0.01699 0.01707 2.06282 A20 2.10602 -0.00058 0.00000 -0.00677 -0.00679 2.09923 A21 1.99724 0.00011 0.00000 -0.00221 -0.00237 1.99487 A22 2.09824 0.00134 0.00000 -0.00608 -0.00633 2.09191 A23 2.05105 -0.00055 0.00000 -0.00350 -0.00370 2.04735 A24 2.05469 -0.00084 0.00000 -0.00407 -0.00427 2.05042 A25 1.81594 0.00019 0.00000 0.00752 0.00741 1.82335 A26 1.60926 -0.00193 0.00000 0.00606 0.00610 1.61536 A27 1.78341 0.00102 0.00000 -0.00047 -0.00039 1.78302 A28 2.08025 0.00061 0.00000 -0.00225 -0.00229 2.07796 A29 2.07213 -0.00068 0.00000 -0.00599 -0.00599 2.06614 A30 1.98812 0.00049 0.00000 0.00114 0.00110 1.98922 D1 1.19012 -0.00142 0.00000 -0.01414 -0.01413 1.17599 D2 -1.53589 -0.00115 0.00000 -0.03499 -0.03501 -1.57090 D3 3.09308 0.00034 0.00000 -0.00156 -0.00159 3.09149 D4 0.36707 0.00061 0.00000 -0.02242 -0.02248 0.34460 D5 -0.59640 0.00064 0.00000 -0.00847 -0.00843 -0.60483 D6 2.96078 0.00092 0.00000 -0.02932 -0.02932 2.93146 D7 -0.19813 0.00097 0.00000 0.03067 0.03071 -0.16742 D8 -2.30729 0.00091 0.00000 0.02967 0.02968 -2.27762 D9 1.96805 0.00075 0.00000 0.02700 0.02702 1.99507 D10 -2.37125 0.00077 0.00000 0.03371 0.03371 -2.33754 D11 1.80277 0.00070 0.00000 0.03271 0.03268 1.83545 D12 -0.20507 0.00054 0.00000 0.03005 0.03003 -0.17505 D13 1.89458 0.00071 0.00000 0.03522 0.03524 1.92983 D14 -0.21458 0.00065 0.00000 0.03422 0.03421 -0.18036 D15 -2.22242 0.00049 0.00000 0.03156 0.03156 -2.19086 D16 -0.99703 0.00056 0.00000 -0.01245 -0.01238 -1.00942 D17 -2.96344 -0.00115 0.00000 -0.01961 -0.01955 -2.98298 D18 0.74608 0.00047 0.00000 -0.02566 -0.02562 0.72046 D19 1.72681 0.00058 0.00000 0.01050 0.01050 1.73730 D20 -0.23960 -0.00112 0.00000 0.00335 0.00333 -0.23627 D21 -2.81327 0.00050 0.00000 -0.00271 -0.00274 -2.81601 D22 -0.21821 0.00078 0.00000 0.02522 0.02527 -0.19294 D23 1.86757 0.00073 0.00000 0.03732 0.03725 1.90482 D24 -2.39271 0.00058 0.00000 0.02828 0.02832 -2.36440 D25 1.95001 0.00054 0.00000 0.03396 0.03401 1.98402 D26 -2.24740 0.00049 0.00000 0.04607 0.04599 -2.20140 D27 -0.22449 0.00034 0.00000 0.03702 0.03706 -0.18744 D28 -2.33149 0.00114 0.00000 0.03372 0.03375 -2.29774 D29 -0.24572 0.00109 0.00000 0.04583 0.04574 -0.19998 D30 1.77719 0.00095 0.00000 0.03678 0.03680 1.81399 D31 1.22585 -0.00212 0.00000 -0.02342 -0.02343 1.20241 D32 -1.48946 -0.00176 0.00000 0.01238 0.01237 -1.47710 D33 -0.57236 -0.00041 0.00000 -0.00363 -0.00364 -0.57600 D34 2.99552 -0.00005 0.00000 0.03216 0.03216 3.02768 D35 3.13228 -0.00018 0.00000 -0.01854 -0.01858 3.11370 D36 0.41697 0.00018 0.00000 0.01726 0.01722 0.43419 D37 -1.02639 0.00143 0.00000 -0.00222 -0.00222 -1.02861 D38 0.73064 -0.00056 0.00000 0.00888 0.00884 0.73948 D39 -2.99256 0.00037 0.00000 -0.00390 -0.00387 -2.99642 D40 1.68805 0.00114 0.00000 -0.03796 -0.03794 1.65011 D41 -2.83810 -0.00085 0.00000 -0.02686 -0.02688 -2.86498 D42 -0.27812 0.00008 0.00000 -0.03964 -0.03959 -0.31771 Item Value Threshold Converged? Maximum Force 0.005583 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.057203 0.001800 NO RMS Displacement 0.020704 0.001200 NO Predicted change in Energy=-3.166220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590253 2.693281 0.010261 2 6 0 1.401087 1.576705 -0.016956 3 6 0 0.913067 0.356394 -0.464655 4 6 0 -0.703423 -0.053210 0.760148 5 6 0 -0.595277 0.892510 1.767214 6 6 0 -0.817417 2.231128 1.483629 7 1 0 0.963462 3.621474 0.401345 8 1 0 2.260796 1.564912 0.636401 9 1 0 0.055176 0.660426 2.596502 10 1 0 -1.641580 2.500390 0.848568 11 1 0 -0.596288 2.958014 2.243984 12 1 0 -0.146209 2.804182 -0.765457 13 1 0 1.515245 -0.524453 -0.338249 14 1 0 0.275022 0.329637 -1.328687 15 1 0 -1.426050 0.113833 -0.017826 16 1 0 -0.507703 -1.089077 0.966639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380193 0.000000 3 C 2.406407 1.388438 0.000000 4 C 3.127162 2.772991 2.069047 0.000000 5 C 2.781213 2.763487 2.746591 1.385737 0.000000 6 C 2.089482 2.757133 3.210142 2.398879 1.386242 7 H 1.074139 2.132504 3.378350 4.050993 3.426735 8 H 2.110920 1.079868 2.118777 3.379383 3.144522 9 H 3.332784 3.079157 3.193602 2.111148 1.079199 10 H 2.391870 3.295473 3.584340 2.721917 2.126955 11 H 2.543125 3.318037 4.047629 3.358678 2.119815 12 H 1.075367 2.112126 2.684067 3.286738 3.204774 13 H 3.366137 2.128644 1.074471 2.520125 3.300767 14 H 2.734769 2.131628 1.074415 2.338195 3.264790 15 H 3.274113 3.183190 2.393733 1.074865 2.117283 16 H 4.052949 3.423059 2.481245 1.074227 2.138989 6 7 8 9 10 6 C 0.000000 7 H 2.505180 0.000000 8 H 3.261447 2.442903 0.000000 9 H 2.113530 3.796248 3.086236 0.000000 10 H 1.074732 2.871076 4.018541 3.052822 0.000000 11 H 1.074896 2.503661 3.562020 2.414038 1.802565 12 H 2.416050 1.805758 3.048716 3.992369 2.221148 13 H 4.043980 4.247373 2.423063 3.485470 4.530315 14 H 3.566260 3.781951 3.054631 3.945233 3.622978 15 H 2.666034 4.264858 4.015778 3.054096 2.548087 16 H 3.374457 4.967210 3.849325 2.456429 3.766151 11 12 13 14 15 11 H 0.000000 12 H 3.046797 0.000000 13 H 4.822247 3.744696 0.000000 14 H 4.520124 2.572554 1.802385 0.000000 15 H 3.727419 3.071632 3.026763 2.158373 0.000000 16 H 4.244808 4.276482 2.472621 2.809614 1.805415 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 -0.907400 1.277590 0.261986 2 6 0 -1.373487 0.164263 -0.407490 3 6 0 -1.154438 -1.110438 0.097400 4 6 0 0.901706 -1.273150 0.260953 5 6 0 1.370466 -0.163325 -0.423750 6 6 0 1.168447 1.105237 0.097407 7 1 0 -1.041747 2.256210 -0.159949 8 1 0 -1.566128 0.259309 -1.465776 9 1 0 1.477537 -0.250752 -1.494059 10 1 0 1.313464 1.266294 1.150060 11 1 0 1.418438 1.954075 -0.512822 12 1 0 -0.899771 1.256513 1.337119 13 1 0 -1.395964 -1.961689 -0.512128 14 1 0 -1.259838 -1.284016 1.152450 15 1 0 0.890322 -1.239581 1.335234 16 1 0 1.031926 -2.257429 -0.149171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5574904 3.8783550 2.4455608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3424871215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600757239 A.U. after 13 cycles Convg = 0.4737D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004249303 0.002798053 -0.002604330 2 6 0.002054213 -0.001252797 -0.000951687 3 6 0.000584920 -0.000212852 -0.001037056 4 6 -0.000215141 -0.003090119 0.004499106 5 6 0.001992055 0.002062902 -0.004971740 6 6 -0.003947220 -0.001260262 0.007136678 7 1 0.001017377 -0.000203578 -0.000249885 8 1 -0.002834960 -0.000250782 -0.000720174 9 1 -0.003454988 -0.000351945 -0.000281047 10 1 0.001203989 -0.000635787 -0.001691877 11 1 -0.000286612 0.000746488 -0.000402130 12 1 -0.001167101 -0.000191606 0.001199981 13 1 0.001458935 0.000606679 -0.001481470 14 1 0.000742803 0.001457189 -0.000624916 15 1 -0.001274585 -0.000266592 0.001100894 16 1 -0.000122987 0.000045010 0.001079653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007136678 RMS 0.002110524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004853663 RMS 0.001154383 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 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17957 0.00188 0.00998 0.01649 0.01720 Eigenvalues --- 0.02288 0.02405 0.02846 0.02979 0.03297 Eigenvalues --- 0.03953 0.04710 0.05356 0.05563 0.05617 Eigenvalues --- 0.06052 0.06339 0.06536 0.06979 0.07725 Eigenvalues --- 0.08658 0.09280 0.09373 0.11295 0.14365 Eigenvalues --- 0.16890 0.19640 0.28693 0.32380 0.32674 Eigenvalues --- 0.34901 0.35058 0.35234 0.35504 0.35715 Eigenvalues --- 0.35879 0.35922 0.36040 0.39920 0.41755 Eigenvalues --- 0.45079 0.719411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.63929 -0.49230 -0.24620 -0.23325 0.20294 R13 D36 D35 A10 D17 1 0.19554 -0.12653 -0.12580 -0.11200 0.11141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05238 0.20294 0.00101 -0.17957 2 R2 -0.58478 -0.49230 0.00142 0.00188 3 R3 0.00400 -0.00308 -0.00022 0.00998 4 R4 0.00292 -0.00297 -0.00020 0.01649 5 R5 -0.05478 -0.24620 0.00057 0.01720 6 R6 -0.00007 -0.01267 0.00016 0.02288 7 R7 0.58051 0.63929 -0.00015 0.02405 8 R8 -0.00421 0.00103 -0.00038 0.02846 9 R9 -0.00312 0.00321 -0.00007 0.02979 10 R10 -0.05188 -0.23325 0.00015 0.03297 11 R11 -0.00312 0.00121 -0.00068 0.03953 12 R12 -0.00421 -0.00070 -0.00009 0.04710 13 R13 0.05381 0.19554 0.00066 0.05356 14 R14 -0.00007 0.00419 0.00015 0.05563 15 R15 0.00291 -0.00355 -0.00048 0.05617 16 R16 0.00400 -0.00298 -0.00014 0.06052 17 A1 0.11096 0.08502 -0.00067 0.06339 18 A2 -0.04678 -0.02630 0.00011 0.06536 19 A3 -0.01448 -0.02840 -0.00035 0.06979 20 A4 0.04405 -0.02085 -0.00028 0.07725 21 A5 -0.00141 0.03098 0.00110 0.08658 22 A6 -0.02240 0.00354 0.00003 0.09280 23 A7 0.00969 0.04609 -0.00008 0.09373 24 A8 -0.01152 -0.02625 0.00049 0.11295 25 A9 0.00144 -0.02046 -0.00118 0.14365 26 A10 -0.10825 -0.11200 0.00065 0.16890 27 A11 0.04477 0.04574 -0.00018 0.19640 28 A12 0.01815 0.03091 -0.00063 0.28693 29 A13 -0.04225 -0.01667 0.00089 0.32380 30 A14 -0.00244 -0.00364 -0.00033 0.32674 31 A15 0.02136 -0.00418 -0.00008 0.34901 32 A16 -0.10820 -0.07865 -0.00003 0.35058 33 A17 -0.00131 -0.03951 -0.00013 0.35234 34 A18 -0.04374 -0.02120 0.00012 0.35504 35 A19 0.01484 0.03528 0.00004 0.35715 36 A20 0.04557 0.04172 -0.00006 0.35879 37 A21 0.02202 -0.00406 -0.00006 0.35922 38 A22 -0.01059 0.01211 -0.00017 0.36040 39 A23 0.01128 -0.00646 -0.00041 0.39920 40 A24 -0.00143 -0.00474 0.00122 0.41755 41 A25 0.10999 0.08276 0.00303 0.45079 42 A26 0.00139 0.00797 0.00981 0.71941 43 A27 0.04296 0.00004 0.000001000.00000 44 A28 -0.02151 -0.03046 0.000001000.00000 45 A29 -0.04480 -0.02625 0.000001000.00000 46 A30 -0.02357 0.00372 0.000001000.00000 47 D1 0.05100 0.05050 0.000001000.00000 48 D2 0.05190 0.05735 0.000001000.00000 49 D3 0.16219 0.07213 0.000001000.00000 50 D4 0.16309 0.07899 0.000001000.00000 51 D5 -0.00843 -0.02698 0.000001000.00000 52 D6 -0.00753 -0.02013 0.000001000.00000 53 D7 -0.00870 0.00570 0.000001000.00000 54 D8 -0.00920 0.01808 0.000001000.00000 55 D9 0.00834 0.01216 0.000001000.00000 56 D10 -0.01635 0.01147 0.000001000.00000 57 D11 -0.01685 0.02385 0.000001000.00000 58 D12 0.00069 0.01793 0.000001000.00000 59 D13 -0.00005 0.00425 0.000001000.00000 60 D14 -0.00055 0.01663 0.000001000.00000 61 D15 0.01698 0.01071 0.000001000.00000 62 D16 0.06034 0.03415 0.000001000.00000 63 D17 0.16764 0.11141 0.000001000.00000 64 D18 -0.00230 -0.02763 0.000001000.00000 65 D19 0.05660 0.02603 0.000001000.00000 66 D20 0.16389 0.10330 0.000001000.00000 67 D21 -0.00605 -0.03575 0.000001000.00000 68 D22 0.00747 0.01722 0.000001000.00000 69 D23 -0.00079 0.02474 0.000001000.00000 70 D24 0.01487 0.00893 0.000001000.00000 71 D25 -0.00977 0.01145 0.000001000.00000 72 D26 -0.01803 0.01897 0.000001000.00000 73 D27 -0.00237 0.00316 0.000001000.00000 74 D28 0.00718 0.00456 0.000001000.00000 75 D29 -0.00108 0.01208 0.000001000.00000 76 D30 0.01458 -0.00373 0.000001000.00000 77 D31 -0.05646 -0.06324 0.000001000.00000 78 D32 -0.05452 -0.06396 0.000001000.00000 79 D33 0.00453 0.01818 0.000001000.00000 80 D34 0.00646 0.01746 0.000001000.00000 81 D35 -0.16617 -0.12580 0.000001000.00000 82 D36 -0.16424 -0.12653 0.000001000.00000 83 D37 -0.05636 -0.03538 0.000001000.00000 84 D38 0.00527 0.01399 0.000001000.00000 85 D39 -0.16346 -0.07958 0.000001000.00000 86 D40 -0.05502 -0.03509 0.000001000.00000 87 D41 0.00660 0.01428 0.000001000.00000 88 D42 -0.16212 -0.07928 0.000001000.00000 RFO step: Lambda0=5.697716268D-06 Lambda=-9.69112479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06355952 RMS(Int)= 0.00181271 Iteration 2 RMS(Cart)= 0.00218153 RMS(Int)= 0.00041514 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00041514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60819 0.00039 0.00000 0.00576 0.00581 2.61399 R2 3.94855 0.00432 0.00000 -0.00479 -0.00493 3.94361 R3 2.02983 0.00009 0.00000 0.00046 0.00046 2.03029 R4 2.03215 -0.00009 0.00000 -0.00127 -0.00127 2.03088 R5 2.62377 -0.00026 0.00000 0.01229 0.01222 2.63598 R6 2.04065 -0.00269 0.00000 0.00018 0.00018 2.04083 R7 3.90993 0.00485 0.00000 -0.01579 -0.01566 3.89427 R8 2.03046 0.00015 0.00000 0.00034 0.00034 2.03080 R9 2.03035 0.00003 0.00000 0.00016 0.00016 2.03051 R10 2.61866 -0.00119 0.00000 0.00017 0.00032 2.61898 R11 2.03120 0.00002 0.00000 0.00013 0.00013 2.03133 R12 2.03000 0.00014 0.00000 0.00067 0.00067 2.03066 R13 2.61962 -0.00043 0.00000 -0.00678 -0.00688 2.61274 R14 2.03939 -0.00222 0.00000 -0.00423 -0.00423 2.03516 R15 2.03095 -0.00008 0.00000 0.00110 0.00110 2.03204 R16 2.03126 0.00016 0.00000 -0.00058 -0.00058 2.03068 A1 1.80365 0.00003 0.00000 0.01855 0.01765 1.82129 A2 2.09687 -0.00015 0.00000 -0.00238 -0.00235 2.09452 A3 2.06183 0.00015 0.00000 -0.00118 -0.00103 2.06080 A4 1.74007 0.00094 0.00000 -0.00613 -0.00533 1.73475 A5 1.64094 -0.00145 0.00000 -0.00268 -0.00286 1.63808 A6 1.99486 0.00024 0.00000 -0.00212 -0.00221 1.99266 A7 2.10703 0.00194 0.00000 -0.01213 -0.01273 2.09431 A8 2.05399 -0.00098 0.00000 0.00798 0.00833 2.06232 A9 2.05480 -0.00099 0.00000 0.00993 0.00996 2.06475 A10 1.83146 -0.00047 0.00000 0.01586 0.01435 1.84581 A11 2.07785 -0.00105 0.00000 0.00077 0.00080 2.07864 A12 2.08281 -0.00023 0.00000 -0.01648 -0.01646 2.06635 A13 1.77820 0.00160 0.00000 0.01220 0.01255 1.79075 A14 1.57796 0.00092 0.00000 -0.00231 -0.00153 1.57643 A15 1.98998 0.00028 0.00000 0.00101 0.00079 1.99076 A16 1.80711 -0.00011 0.00000 -0.01188 -0.01314 1.79398 A17 1.63687 0.00023 0.00000 0.04004 0.04043 1.67730 A18 1.73386 0.00133 0.00000 -0.00396 -0.00360 1.73026 A19 2.06282 -0.00114 0.00000 -0.00183 -0.00168 2.06114 A20 2.09923 0.00016 0.00000 -0.00811 -0.00807 2.09116 A21 1.99487 0.00022 0.00000 -0.00134 -0.00160 1.99327 A22 2.09191 0.00294 0.00000 0.02451 0.02366 2.11557 A23 2.04735 -0.00113 0.00000 -0.01771 -0.01756 2.02979 A24 2.05042 -0.00129 0.00000 -0.01866 -0.01837 2.03205 A25 1.82335 -0.00063 0.00000 -0.02003 -0.02113 1.80222 A26 1.61536 -0.00127 0.00000 0.02609 0.02640 1.64176 A27 1.78302 0.00045 0.00000 -0.04242 -0.04137 1.74165 A28 2.07796 0.00027 0.00000 -0.00134 -0.00136 2.07660 A29 2.06614 0.00037 0.00000 0.02830 0.02779 2.09392 A30 1.98922 0.00017 0.00000 -0.00682 -0.00682 1.98240 D1 1.17599 -0.00097 0.00000 -0.04945 -0.05040 1.12559 D2 -1.57090 -0.00063 0.00000 -0.06800 -0.06860 -1.63950 D3 3.09149 0.00015 0.00000 -0.04516 -0.04572 3.04577 D4 0.34460 0.00049 0.00000 -0.06371 -0.06392 0.28068 D5 -0.60483 0.00069 0.00000 -0.05693 -0.05720 -0.66203 D6 2.93146 0.00103 0.00000 -0.07548 -0.07540 2.85606 D7 -0.16742 0.00044 0.00000 0.08177 0.08130 -0.08612 D8 -2.27762 0.00070 0.00000 0.07878 0.07877 -2.19885 D9 1.99507 0.00079 0.00000 0.08546 0.08582 2.08089 D10 -2.33754 0.00022 0.00000 0.08000 0.07950 -2.25804 D11 1.83545 0.00048 0.00000 0.07701 0.07697 1.91242 D12 -0.17505 0.00057 0.00000 0.08370 0.08402 -0.09103 D13 1.92983 0.00015 0.00000 0.08375 0.08322 2.01305 D14 -0.18036 0.00040 0.00000 0.08076 0.08069 -0.09967 D15 -2.19086 0.00049 0.00000 0.08744 0.08774 -2.10312 D16 -1.00942 0.00016 0.00000 -0.03615 -0.03619 -1.04561 D17 -2.98298 -0.00097 0.00000 -0.06330 -0.06299 -3.04598 D18 0.72046 0.00089 0.00000 -0.03516 -0.03541 0.68504 D19 1.73730 -0.00018 0.00000 -0.01802 -0.01833 1.71897 D20 -0.23627 -0.00131 0.00000 -0.04517 -0.04513 -0.28140 D21 -2.81601 0.00056 0.00000 -0.01704 -0.01756 -2.83357 D22 -0.19294 0.00141 0.00000 0.09768 0.09766 -0.09528 D23 1.90482 0.00027 0.00000 0.10588 0.10579 2.01061 D24 -2.36440 0.00074 0.00000 0.11245 0.11249 -2.25190 D25 1.98402 0.00078 0.00000 0.11128 0.11126 2.09528 D26 -2.20140 -0.00037 0.00000 0.11948 0.11939 -2.08201 D27 -0.18744 0.00011 0.00000 0.12606 0.12609 -0.06134 D28 -2.29774 0.00144 0.00000 0.11305 0.11304 -2.18469 D29 -0.19998 0.00030 0.00000 0.12125 0.12117 -0.07880 D30 1.81399 0.00078 0.00000 0.12782 0.12787 1.94187 D31 1.20241 -0.00114 0.00000 -0.01766 -0.01788 1.18453 D32 -1.47710 -0.00198 0.00000 0.01506 0.01511 -1.46199 D33 -0.57600 -0.00094 0.00000 -0.05755 -0.05750 -0.63349 D34 3.02768 -0.00178 0.00000 -0.02482 -0.02450 3.00317 D35 3.11370 0.00051 0.00000 -0.03472 -0.03504 3.07866 D36 0.43419 -0.00032 0.00000 -0.00200 -0.00205 0.43214 D37 -1.02861 0.00028 0.00000 -0.06886 -0.06848 -1.09709 D38 0.73948 -0.00154 0.00000 -0.05034 -0.05033 0.68915 D39 -2.99642 -0.00002 0.00000 -0.01650 -0.01577 -3.01220 D40 1.65011 0.00117 0.00000 -0.10136 -0.10128 1.54882 D41 -2.86498 -0.00065 0.00000 -0.08284 -0.08313 -2.94812 D42 -0.31771 0.00086 0.00000 -0.04901 -0.04858 -0.36628 Item Value Threshold Converged? Maximum Force 0.004854 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.198236 0.001800 NO RMS Displacement 0.063588 0.001200 NO Predicted change in Energy=-6.205706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624096 2.697889 0.052601 2 6 0 1.413757 1.563484 -0.002054 3 6 0 0.879872 0.364249 -0.473809 4 6 0 -0.691698 -0.081257 0.782541 5 6 0 -0.600297 0.906572 1.750306 6 6 0 -0.855650 2.231383 1.448220 7 1 0 1.006798 3.598054 0.497054 8 1 0 2.289418 1.521123 0.628615 9 1 0 0.090983 0.723186 2.555507 10 1 0 -1.665992 2.466957 0.781779 11 1 0 -0.664470 2.995243 2.179459 12 1 0 -0.077814 2.864410 -0.743996 13 1 0 1.477296 -0.527834 -0.427425 14 1 0 0.208176 0.398614 -1.311776 15 1 0 -1.462059 0.008931 0.038299 16 1 0 -0.432255 -1.094859 1.027539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383266 0.000000 3 C 2.405910 1.394902 0.000000 4 C 3.160345 2.784548 2.060758 0.000000 5 C 2.755024 2.749311 2.726115 1.385904 0.000000 6 C 2.086870 2.774814 3.192557 2.412118 1.382601 7 H 1.074382 2.134057 3.378784 4.062478 3.376014 8 H 2.118930 1.079962 2.130849 3.387974 3.160113 9 H 3.232368 2.999492 3.150864 2.098363 1.076963 10 H 2.414443 3.303864 3.532606 2.728121 2.123335 11 H 2.504466 3.335860 4.043137 3.378902 2.133269 12 H 1.074697 2.113686 2.690904 3.374037 3.213668 13 H 3.371003 2.135086 1.074653 2.523486 3.334131 14 H 2.705768 2.127375 1.074497 2.329423 3.207491 15 H 3.403343 3.269340 2.423458 1.074936 2.116450 16 H 4.056023 3.396264 2.470773 1.074581 2.134563 6 7 8 9 10 6 C 0.000000 7 H 2.498243 0.000000 8 H 3.326811 2.444599 0.000000 9 H 2.096869 3.652509 3.030303 0.000000 10 H 1.075311 2.916206 4.069807 3.045294 0.000000 11 H 1.074589 2.446836 3.647410 2.423710 1.798789 12 H 2.410719 1.804113 3.048321 3.937011 2.237916 13 H 4.071113 4.254290 2.443969 3.519204 4.506796 14 H 3.479705 3.761128 3.058874 3.882649 3.489058 15 H 2.700908 4.380356 4.087637 3.042768 2.576091 16 H 3.379367 4.937178 3.796051 2.431820 3.777438 11 12 13 14 15 11 H 0.000000 12 H 2.984606 0.000000 13 H 4.878020 3.745117 0.000000 14 H 4.437648 2.546431 1.803066 0.000000 15 H 3.760156 3.268314 3.024041 2.182714 0.000000 16 H 4.255559 4.351985 2.466743 2.848334 1.804840 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 -1.004635 1.212425 0.231189 2 6 0 -1.390379 0.043830 -0.400485 3 6 0 -1.044451 -1.191678 0.146880 4 6 0 1.015122 -1.218207 0.211507 5 6 0 1.357452 -0.040204 -0.433358 6 6 0 1.079659 1.191657 0.129611 7 1 0 -1.193420 2.162253 -0.234088 8 1 0 -1.631102 0.088515 -1.452327 9 1 0 1.394073 -0.078337 -1.509022 10 1 0 1.208927 1.321313 1.189221 11 1 0 1.243948 2.090040 -0.436655 12 1 0 -1.024379 1.236971 1.305425 13 1 0 -1.273448 -2.088051 -0.399888 14 1 0 -1.085490 -1.307098 1.214372 15 1 0 1.095414 -1.250569 1.282951 16 1 0 1.188872 -2.161977 -0.272056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364683 3.9027663 2.4427062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3302393778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600799331 A.U. after 13 cycles Convg = 0.7894D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007916969 0.001120552 -0.003909130 2 6 -0.001719033 -0.001342298 -0.003172162 3 6 0.002170308 0.004108843 -0.001369046 4 6 0.000157913 -0.002090395 0.002922372 5 6 0.003432993 0.003645896 -0.000050684 6 6 -0.006088908 -0.001431829 0.003697787 7 1 0.001808794 -0.000123060 -0.001308170 8 1 -0.003804460 -0.000931212 -0.000062197 9 1 -0.003140982 -0.001126981 0.002639831 10 1 0.001149290 -0.000738474 -0.001768080 11 1 -0.000063921 -0.001765230 0.001515367 12 1 -0.002807113 -0.000812705 0.001858584 13 1 0.000330999 0.000219094 -0.000205639 14 1 0.001167921 0.000907103 -0.001348379 15 1 0.000406547 0.000036813 -0.000941210 16 1 -0.000917318 0.000323883 0.001500756 ------------------------------------------------------------------- Cartesian Forces: Max 0.007916969 RMS 0.002404956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006586612 RMS 0.001530048 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 13 17 18 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 --- -0.18000 0.00154 0.01021 0.01381 0.01667 Eigenvalues --- 0.02277 0.02381 0.02801 0.02979 0.03708 Eigenvalues --- 0.03902 0.04654 0.05531 0.05592 0.05618 Eigenvalues --- 0.06060 0.06384 0.06674 0.06962 0.07707 Eigenvalues --- 0.08540 0.09295 0.09478 0.11284 0.14421 Eigenvalues --- 0.17069 0.19637 0.28722 0.32215 0.32676 Eigenvalues --- 0.34901 0.35059 0.35235 0.35506 0.35716 Eigenvalues --- 0.35880 0.35923 0.36040 0.40057 0.41766 Eigenvalues --- 0.44743 0.642901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.63218 -0.49950 -0.24541 -0.23255 0.20314 R13 D35 D36 A10 D17 1 0.19691 -0.12641 -0.12632 -0.11346 0.11327 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 0.20314 -0.00079 -0.18000 2 R2 -0.58726 -0.49950 -0.00096 0.00154 3 R3 0.00388 -0.00300 0.00173 0.01021 4 R4 0.00280 -0.00293 0.00231 0.01381 5 R5 -0.05486 -0.24541 -0.00004 0.01667 6 R6 -0.00014 -0.01169 0.00038 0.02277 7 R7 0.57810 0.63218 -0.00016 0.02381 8 R8 -0.00432 0.00109 0.00024 0.02801 9 R9 -0.00323 0.00320 0.00015 0.02979 10 R10 -0.05189 -0.23255 0.00089 0.03708 11 R11 -0.00323 0.00119 0.00128 0.03902 12 R12 -0.00432 -0.00069 0.00177 0.04654 13 R13 0.05256 0.19691 0.00101 0.05531 14 R14 -0.00018 0.00489 0.00111 0.05592 15 R15 0.00280 -0.00344 0.00176 0.05618 16 R16 0.00388 -0.00291 -0.00015 0.06060 17 A1 0.11337 0.08409 0.00097 0.06384 18 A2 -0.04661 -0.02553 0.00306 0.06674 19 A3 -0.01653 -0.03047 -0.00103 0.06962 20 A4 0.04309 -0.02170 -0.00083 0.07707 21 A5 -0.00260 0.03498 -0.00017 0.08540 22 A6 -0.02259 0.00270 0.00100 0.09295 23 A7 0.00339 0.03851 0.00223 0.09478 24 A8 -0.00848 -0.02373 -0.00044 0.11284 25 A9 0.00427 -0.01756 0.00297 0.14421 26 A10 -0.10725 -0.11346 0.00179 0.17069 27 A11 0.04955 0.04946 -0.00276 0.19637 28 A12 0.01700 0.03141 -0.00061 0.28722 29 A13 -0.04261 -0.01754 0.00272 0.32215 30 A14 -0.00413 -0.00355 -0.00158 0.32676 31 A15 0.02243 -0.00362 0.00005 0.34901 32 A16 -0.10639 -0.07768 0.00030 0.35059 33 A17 -0.00325 -0.03976 0.00002 0.35235 34 A18 -0.04425 -0.02208 -0.00072 0.35506 35 A19 0.01976 0.03904 -0.00037 0.35716 36 A20 0.04255 0.04029 0.00035 0.35880 37 A21 0.02370 -0.00310 0.00027 0.35923 38 A22 -0.00478 0.01579 0.00039 0.36040 39 A23 0.00836 -0.00831 0.00240 0.40057 40 A24 -0.00499 -0.00652 -0.00213 0.41766 41 A25 0.11086 0.08517 0.00047 0.44743 42 A26 -0.00026 0.00898 0.01119 0.64290 43 A27 0.04141 -0.00078 0.000001000.00000 44 A28 -0.01987 -0.03055 0.000001000.00000 45 A29 -0.04113 -0.02497 0.000001000.00000 46 A30 -0.02242 0.00432 0.000001000.00000 47 D1 0.04871 0.05149 0.000001000.00000 48 D2 0.05020 0.06364 0.000001000.00000 49 D3 0.16040 0.07152 0.000001000.00000 50 D4 0.16189 0.08367 0.000001000.00000 51 D5 -0.01023 -0.02942 0.000001000.00000 52 D6 -0.00874 -0.01727 0.000001000.00000 53 D7 -0.00418 0.00735 0.000001000.00000 54 D8 -0.00813 0.01748 0.000001000.00000 55 D9 0.00841 0.01117 0.000001000.00000 56 D10 -0.01387 0.01297 0.000001000.00000 57 D11 -0.01782 0.02310 0.000001000.00000 58 D12 -0.00128 0.01679 0.000001000.00000 59 D13 0.00326 0.00601 0.000001000.00000 60 D14 -0.00069 0.01614 0.000001000.00000 61 D15 0.01585 0.00983 0.000001000.00000 62 D16 0.06165 0.03473 0.000001000.00000 63 D17 0.16755 0.11327 0.000001000.00000 64 D18 -0.00055 -0.02509 0.000001000.00000 65 D19 0.05745 0.02127 0.000001000.00000 66 D20 0.16335 0.09982 0.000001000.00000 67 D21 -0.00475 -0.03854 0.000001000.00000 68 D22 0.00483 0.01429 0.000001000.00000 69 D23 -0.00287 0.02247 0.000001000.00000 70 D24 0.01215 0.00578 0.000001000.00000 71 D25 -0.01116 0.00793 0.000001000.00000 72 D26 -0.01886 0.01611 0.000001000.00000 73 D27 -0.00385 -0.00058 0.000001000.00000 74 D28 0.00626 0.00141 0.000001000.00000 75 D29 -0.00144 0.00958 0.000001000.00000 76 D30 0.01358 -0.00711 0.000001000.00000 77 D31 -0.06055 -0.06376 0.000001000.00000 78 D32 -0.05626 -0.06367 0.000001000.00000 79 D33 0.00072 0.01645 0.000001000.00000 80 D34 0.00500 0.01654 0.000001000.00000 81 D35 -0.16903 -0.12641 0.000001000.00000 82 D36 -0.16474 -0.12632 0.000001000.00000 83 D37 -0.05302 -0.03391 0.000001000.00000 84 D38 0.00804 0.01847 0.000001000.00000 85 D39 -0.16292 -0.08091 0.000001000.00000 86 D40 -0.05374 -0.03447 0.000001000.00000 87 D41 0.00732 0.01791 0.000001000.00000 88 D42 -0.16364 -0.08146 0.000001000.00000 RFO step: Lambda0=3.425028653D-06 Lambda=-1.71739493D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03430305 RMS(Int)= 0.00114012 Iteration 2 RMS(Cart)= 0.00114860 RMS(Int)= 0.00061085 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00061085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 -0.00256 0.00000 -0.01239 -0.01249 2.60151 R2 3.94361 0.00659 0.00000 0.08040 0.08061 4.02423 R3 2.03029 0.00000 0.00000 -0.00099 -0.00099 2.02930 R4 2.03088 0.00033 0.00000 -0.00042 -0.00042 2.03046 R5 2.63598 -0.00441 0.00000 -0.03239 -0.03211 2.60388 R6 2.04083 -0.00308 0.00000 0.00003 0.00003 2.04086 R7 3.89427 0.00386 0.00000 0.04719 0.04700 3.94127 R8 2.03080 -0.00001 0.00000 -0.00344 -0.00344 2.02736 R9 2.03051 0.00035 0.00000 0.00045 0.00045 2.03095 R10 2.61898 0.00049 0.00000 0.00763 0.00722 2.62620 R11 2.03133 0.00036 0.00000 -0.00125 -0.00125 2.03009 R12 2.03066 -0.00018 0.00000 0.00046 0.00046 2.03112 R13 2.61274 -0.00192 0.00000 -0.00045 -0.00028 2.61245 R14 2.03516 0.00015 0.00000 0.00930 0.00930 2.04447 R15 2.03204 0.00007 0.00000 -0.00213 -0.00213 2.02992 R16 2.03068 -0.00023 0.00000 -0.00060 -0.00060 2.03008 A1 1.82129 -0.00014 0.00000 -0.01827 -0.01833 1.80297 A2 2.09452 -0.00016 0.00000 0.00111 0.00060 2.09512 A3 2.06080 0.00019 0.00000 0.03499 0.03340 2.09420 A4 1.73475 0.00150 0.00000 -0.00037 -0.00057 1.73418 A5 1.63808 -0.00214 0.00000 -0.05904 -0.05789 1.58019 A6 1.99266 0.00035 0.00000 0.00539 0.00426 1.99692 A7 2.09431 0.00195 0.00000 0.02094 0.01934 2.11365 A8 2.06232 -0.00089 0.00000 0.00082 -0.00177 2.06054 A9 2.06475 -0.00113 0.00000 0.01671 0.01469 2.07945 A10 1.84581 -0.00032 0.00000 -0.02293 -0.02213 1.82368 A11 2.07864 -0.00013 0.00000 0.05087 0.04910 2.12774 A12 2.06635 -0.00067 0.00000 -0.00769 -0.00780 2.05855 A13 1.79075 0.00026 0.00000 -0.06090 -0.05973 1.73102 A14 1.57643 0.00145 0.00000 0.01724 0.01673 1.59316 A15 1.99076 0.00006 0.00000 -0.00752 -0.00795 1.98281 A16 1.79398 0.00161 0.00000 0.01952 0.01911 1.81308 A17 1.67730 -0.00269 0.00000 -0.04607 -0.04585 1.63144 A18 1.73026 0.00195 0.00000 0.01267 0.01305 1.74331 A19 2.06114 0.00035 0.00000 0.02294 0.02287 2.08401 A20 2.09116 -0.00122 0.00000 -0.02131 -0.02110 2.07006 A21 1.99327 0.00034 0.00000 0.00525 0.00524 1.99852 A22 2.11557 -0.00073 0.00000 -0.02368 -0.02435 2.09123 A23 2.02979 0.00045 0.00000 0.00941 0.00971 2.03949 A24 2.03205 0.00065 0.00000 0.01142 0.01172 2.04377 A25 1.80222 0.00042 0.00000 0.00115 0.00116 1.80338 A26 1.64176 -0.00274 0.00000 -0.03077 -0.03069 1.61107 A27 1.74165 0.00252 0.00000 0.02130 0.02143 1.76308 A28 2.07660 0.00123 0.00000 0.01107 0.01106 2.08766 A29 2.09392 -0.00238 0.00000 -0.02332 -0.02343 2.07049 A30 1.98240 0.00110 0.00000 0.01737 0.01755 1.99996 D1 1.12559 -0.00060 0.00000 0.01190 0.01211 1.13770 D2 -1.63950 -0.00013 0.00000 -0.10396 -0.10338 -1.74289 D3 3.04577 0.00112 0.00000 -0.00095 -0.00117 3.04460 D4 0.28068 0.00158 0.00000 -0.11682 -0.11667 0.16401 D5 -0.66203 0.00197 0.00000 0.08019 0.08081 -0.58122 D6 2.85606 0.00243 0.00000 -0.03567 -0.03468 2.82138 D7 -0.08612 0.00168 0.00000 0.04894 0.04873 -0.03739 D8 -2.19885 0.00116 0.00000 0.04683 0.04639 -2.15245 D9 2.08089 0.00025 0.00000 0.03248 0.03222 2.11311 D10 -2.25804 0.00127 0.00000 0.05475 0.05504 -2.20300 D11 1.91242 0.00075 0.00000 0.05263 0.05270 1.96513 D12 -0.09103 -0.00016 0.00000 0.03828 0.03853 -0.05250 D13 2.01305 0.00114 0.00000 0.06196 0.06235 2.07541 D14 -0.09967 0.00062 0.00000 0.05984 0.06002 -0.03966 D15 -2.10312 -0.00029 0.00000 0.04549 0.04584 -2.05728 D16 -1.04561 -0.00005 0.00000 -0.04780 -0.04785 -1.09346 D17 -3.04598 -0.00008 0.00000 0.01818 0.01877 -3.02720 D18 0.68504 0.00124 0.00000 -0.04363 -0.04374 0.64130 D19 1.71897 -0.00046 0.00000 0.06485 0.06539 1.78436 D20 -0.28140 -0.00049 0.00000 0.13083 0.13202 -0.14938 D21 -2.83357 0.00083 0.00000 0.06902 0.06950 -2.76407 D22 -0.09528 0.00009 0.00000 0.02612 0.02627 -0.06901 D23 2.01061 0.00000 0.00000 0.04036 0.04000 2.05062 D24 -2.25190 0.00012 0.00000 0.03766 0.03729 -2.21462 D25 2.09528 -0.00007 0.00000 0.04252 0.04353 2.13881 D26 -2.08201 -0.00017 0.00000 0.05675 0.05726 -2.02475 D27 -0.06134 -0.00005 0.00000 0.05405 0.05455 -0.00680 D28 -2.18469 0.00037 0.00000 0.03239 0.03288 -2.15182 D29 -0.07880 0.00028 0.00000 0.04663 0.04661 -0.03219 D30 1.94187 0.00040 0.00000 0.04393 0.04389 1.98576 D31 1.18453 -0.00205 0.00000 -0.01540 -0.01542 1.16912 D32 -1.46199 -0.00304 0.00000 -0.01288 -0.01284 -1.47482 D33 -0.63349 0.00004 0.00000 0.01919 0.01927 -0.61422 D34 3.00317 -0.00094 0.00000 0.02171 0.02185 3.02502 D35 3.07866 0.00092 0.00000 0.00428 0.00411 3.08277 D36 0.43214 -0.00007 0.00000 0.00680 0.00669 0.43883 D37 -1.09709 0.00193 0.00000 -0.01184 -0.01181 -1.10890 D38 0.68915 -0.00065 0.00000 -0.04402 -0.04400 0.64515 D39 -3.01220 -0.00040 0.00000 -0.02843 -0.02833 -3.04053 D40 1.54882 0.00287 0.00000 -0.01492 -0.01496 1.53386 D41 -2.94812 0.00029 0.00000 -0.04710 -0.04716 -2.99528 D42 -0.36628 0.00053 0.00000 -0.03151 -0.03148 -0.39777 Item Value Threshold Converged? Maximum Force 0.006587 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.116755 0.001800 NO RMS Displacement 0.034559 0.001200 NO Predicted change in Energy=-9.723125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652950 2.701540 0.045438 2 6 0 1.408177 1.551518 -0.002228 3 6 0 0.884452 0.375908 -0.494462 4 6 0 -0.684219 -0.079805 0.802248 5 6 0 -0.609753 0.908865 1.776069 6 6 0 -0.880493 2.223120 1.443495 7 1 0 1.046691 3.584271 0.513329 8 1 0 2.323117 1.520475 0.570725 9 1 0 0.078591 0.739054 2.593273 10 1 0 -1.656222 2.441994 0.733415 11 1 0 -0.726254 2.984192 2.185815 12 1 0 -0.083931 2.891950 -0.713011 13 1 0 1.423408 -0.550310 -0.443271 14 1 0 0.209485 0.435558 -1.328677 15 1 0 -1.429138 -0.006135 0.031706 16 1 0 -0.416700 -1.086047 1.068994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376659 0.000000 3 C 2.398676 1.377912 0.000000 4 C 3.177524 2.772457 2.085632 0.000000 5 C 2.793418 2.765391 2.769838 1.389727 0.000000 6 C 2.129529 2.789117 3.206696 2.398580 1.382451 7 H 1.073858 2.128041 3.366832 4.062632 3.390593 8 H 2.111942 1.079978 2.124715 3.414464 3.229342 9 H 3.266910 3.027296 3.211759 2.111914 1.081886 10 H 2.423417 3.274853 3.497344 2.703516 2.129015 11 H 2.561896 3.375779 4.072027 3.362157 2.118595 12 H 1.074473 2.127993 2.704810 3.389348 3.225621 13 H 3.377421 2.147658 1.072835 2.492947 3.344908 14 H 2.686917 2.107534 1.074734 2.367519 3.245707 15 H 3.415667 3.236942 2.403229 1.074275 2.133405 16 H 4.066649 3.381485 2.504936 1.074822 2.125300 6 7 8 9 10 6 C 0.000000 7 H 2.536135 0.000000 8 H 3.393899 2.427306 0.000000 9 H 2.108147 3.654948 3.120771 0.000000 10 H 1.074185 2.942614 4.087885 3.060825 0.000000 11 H 1.074272 2.510108 3.748286 2.419595 1.807839 12 H 2.394235 1.805970 3.053326 3.948783 2.183279 13 H 4.069368 4.260489 2.475038 3.562526 4.452257 14 H 3.473955 3.742766 3.041745 3.935852 3.429121 15 H 2.695131 4.387791 4.086624 3.064340 2.556813 16 H 3.362430 4.925662 3.814292 2.428937 3.754477 11 12 13 14 15 11 H 0.000000 12 H 2.970569 0.000000 13 H 4.901617 3.767491 0.000000 14 H 4.441035 2.549313 1.797078 0.000000 15 H 3.751837 3.280713 2.942576 2.175045 0.000000 16 H 4.232015 4.371583 2.441303 2.907957 1.807542 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 -1.011424 1.231161 0.209037 2 6 0 -1.381141 0.056629 -0.406573 3 6 0 -1.086732 -1.165770 0.157080 4 6 0 0.997378 -1.230818 0.203054 5 6 0 1.381740 -0.057641 -0.435119 6 6 0 1.116355 1.164316 0.154424 7 1 0 -1.169435 2.170700 -0.286411 8 1 0 -1.682341 0.099122 -1.442829 9 1 0 1.432265 -0.082980 -1.515527 10 1 0 1.190217 1.266214 1.221212 11 1 0 1.335819 2.060102 -0.396449 12 1 0 -0.992071 1.292382 1.281590 13 1 0 -1.275438 -2.087871 -0.357793 14 1 0 -1.137082 -1.252221 1.227148 15 1 0 1.037178 -1.285444 1.275201 16 1 0 1.163830 -2.167260 -0.297557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625278 3.8259222 2.4205556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8425722917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600488067 A.U. after 14 cycles Convg = 0.4357D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002540611 0.002613281 0.001006230 2 6 0.012097908 0.010355012 -0.005146043 3 6 -0.011492782 -0.009469909 -0.001395097 4 6 0.003976597 -0.004499565 0.004221534 5 6 0.003973704 0.005822117 -0.010249951 6 6 -0.003365603 -0.003296218 0.011108959 7 1 0.002153590 0.000301853 -0.002159020 8 1 -0.006177263 -0.002355551 0.004000489 9 1 -0.006929792 -0.000633284 0.000112089 10 1 0.000207527 -0.001215815 -0.000087497 11 1 0.000380097 0.001574644 -0.001165001 12 1 0.000006398 -0.001904005 0.000149911 13 1 0.005865270 0.002629439 -0.001414628 14 1 -0.000678231 -0.000022562 -0.000079898 15 1 -0.001826786 0.000583468 0.002054299 16 1 -0.000731245 -0.000482904 -0.000956374 ------------------------------------------------------------------- Cartesian Forces: Max 0.012097908 RMS 0.004682332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009125020 RMS 0.001995500 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 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 --- -0.17934 0.00033 0.01191 0.01503 0.01680 Eigenvalues --- 0.02274 0.02387 0.02815 0.03226 0.03784 Eigenvalues --- 0.04104 0.04691 0.05509 0.05593 0.05833 Eigenvalues --- 0.06104 0.06526 0.06913 0.07291 0.07705 Eigenvalues --- 0.08533 0.09281 0.09537 0.11489 0.14817 Eigenvalues --- 0.17162 0.19645 0.28865 0.32237 0.32678 Eigenvalues --- 0.34902 0.35060 0.35236 0.35512 0.35717 Eigenvalues --- 0.35880 0.35933 0.36041 0.40148 0.42017 Eigenvalues --- 0.45142 0.647681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.62318 -0.51083 -0.23837 -0.23364 0.20454 R13 D36 D35 D17 A10 1 0.19630 -0.12838 -0.12652 0.11192 -0.10969 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05256 0.20454 -0.00504 -0.17934 2 R2 -0.58667 -0.51083 -0.00005 0.00033 3 R3 0.00384 -0.00282 -0.00075 0.01191 4 R4 0.00276 -0.00282 -0.00056 0.01503 5 R5 -0.05446 -0.23837 -0.00043 0.01680 6 R6 -0.00016 -0.01279 0.00052 0.02274 7 R7 0.57729 0.62318 0.00023 0.02387 8 R8 -0.00438 0.00183 -0.00020 0.02815 9 R9 -0.00326 0.00330 -0.00258 0.03226 10 R10 -0.05298 -0.23364 -0.00111 0.03784 11 R11 -0.00327 0.00148 -0.00257 0.04104 12 R12 -0.00435 -0.00086 -0.00044 0.04691 13 R13 0.05305 0.19630 0.00081 0.05509 14 R14 -0.00013 0.00307 -0.00025 0.05593 15 R15 0.00276 -0.00311 -0.00190 0.05833 16 R16 0.00385 -0.00283 0.00123 0.06104 17 A1 0.11192 0.08628 -0.00198 0.06526 18 A2 -0.04206 -0.02344 0.00102 0.06913 19 A3 -0.01071 -0.03228 -0.00608 0.07291 20 A4 0.04200 -0.02121 -0.00138 0.07705 21 A5 -0.00362 0.04466 -0.00038 0.08533 22 A6 -0.01874 0.00415 -0.00048 0.09281 23 A7 0.00273 0.03504 -0.00132 0.09537 24 A8 -0.00947 -0.02304 -0.00066 0.11489 25 A9 0.00628 -0.01921 -0.00533 0.14817 26 A10 -0.10701 -0.10969 0.00003 0.17162 27 A11 0.04311 0.03343 0.00044 0.19645 28 A12 0.01531 0.03163 0.00416 0.28865 29 A13 -0.03972 -0.00183 0.00040 0.32237 30 A14 -0.00419 -0.00617 0.00005 0.32678 31 A15 0.01971 -0.00416 -0.00019 0.34902 32 A16 -0.10723 -0.08231 0.00041 0.35060 33 A17 -0.00241 -0.03099 -0.00022 0.35236 34 A18 -0.04470 -0.02422 0.00063 0.35512 35 A19 0.01759 0.03328 0.00031 0.35717 36 A20 0.04402 0.04515 0.00011 0.35880 37 A21 0.02227 -0.00521 -0.00113 0.35933 38 A22 -0.00431 0.02179 -0.00012 0.36041 39 A23 0.00763 -0.01072 -0.00318 0.40148 40 A24 -0.00498 -0.00888 0.00575 0.42017 41 A25 0.11272 0.08654 0.00756 0.45142 42 A26 -0.00172 0.01317 0.01041 0.64768 43 A27 0.04277 -0.00361 0.000001000.00000 44 A28 -0.01709 -0.03077 0.000001000.00000 45 A29 -0.04331 -0.02244 0.000001000.00000 46 A30 -0.02168 0.00163 0.000001000.00000 47 D1 0.05037 0.05125 0.000001000.00000 48 D2 0.05147 0.08563 0.000001000.00000 49 D3 0.16126 0.07431 0.000001000.00000 50 D4 0.16235 0.10869 0.000001000.00000 51 D5 -0.01105 -0.04520 0.000001000.00000 52 D6 -0.00995 -0.01082 0.000001000.00000 53 D7 -0.00269 -0.00029 0.000001000.00000 54 D8 -0.00578 0.01141 0.000001000.00000 55 D9 0.01101 0.00714 0.000001000.00000 56 D10 -0.01376 0.00266 0.000001000.00000 57 D11 -0.01685 0.01437 0.000001000.00000 58 D12 -0.00006 0.01010 0.000001000.00000 59 D13 0.00233 -0.00803 0.000001000.00000 60 D14 -0.00076 0.00368 0.000001000.00000 61 D15 0.01603 -0.00060 0.000001000.00000 62 D16 0.06103 0.04289 0.000001000.00000 63 D17 0.17173 0.11192 0.000001000.00000 64 D18 -0.00070 -0.01703 0.000001000.00000 65 D19 0.05762 0.00770 0.000001000.00000 66 D20 0.16832 0.07674 0.000001000.00000 67 D21 -0.00412 -0.05222 0.000001000.00000 68 D22 0.00196 0.00684 0.000001000.00000 69 D23 -0.00412 0.01348 0.000001000.00000 70 D24 0.01146 -0.00241 0.000001000.00000 71 D25 -0.00990 -0.00006 0.000001000.00000 72 D26 -0.01598 0.00658 0.000001000.00000 73 D27 -0.00041 -0.00931 0.000001000.00000 74 D28 0.00552 -0.00563 0.000001000.00000 75 D29 -0.00056 0.00102 0.000001000.00000 76 D30 0.01501 -0.01487 0.000001000.00000 77 D31 -0.06251 -0.06251 0.000001000.00000 78 D32 -0.05766 -0.06436 0.000001000.00000 79 D33 0.00135 0.01430 0.000001000.00000 80 D34 0.00620 0.01244 0.000001000.00000 81 D35 -0.16880 -0.12652 0.000001000.00000 82 D36 -0.16395 -0.12838 0.000001000.00000 83 D37 -0.05289 -0.03200 0.000001000.00000 84 D38 0.00925 0.02699 0.000001000.00000 85 D39 -0.16138 -0.07550 0.000001000.00000 86 D40 -0.05426 -0.03062 0.000001000.00000 87 D41 0.00787 0.02837 0.000001000.00000 88 D42 -0.16275 -0.07412 0.000001000.00000 RFO step: Lambda0=1.417434345D-04 Lambda=-1.83509123D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01468388 RMS(Int)= 0.00034571 Iteration 2 RMS(Cart)= 0.00031850 RMS(Int)= 0.00017017 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60151 -0.00070 0.00000 0.00726 0.00720 2.60871 R2 4.02423 0.00564 0.00000 -0.02218 -0.02210 4.00213 R3 2.02930 0.00010 0.00000 0.00019 0.00019 2.02949 R4 2.03046 -0.00045 0.00000 -0.00038 -0.00038 2.03008 R5 2.60388 0.00913 0.00000 0.02233 0.02230 2.62618 R6 2.04086 -0.00304 0.00000 -0.00211 -0.00211 2.03875 R7 3.94127 0.00120 0.00000 0.00224 0.00216 3.94344 R8 2.02736 0.00061 0.00000 0.00230 0.00230 2.02967 R9 2.03095 0.00049 0.00000 -0.00004 -0.00004 2.03091 R10 2.62620 0.00015 0.00000 -0.01157 -0.01159 2.61462 R11 2.03009 -0.00017 0.00000 -0.00032 -0.00032 2.02977 R12 2.03112 0.00003 0.00000 -0.00147 -0.00147 2.02965 R13 2.61245 -0.00307 0.00000 -0.00279 -0.00269 2.60976 R14 2.04447 -0.00422 0.00000 -0.00398 -0.00398 2.04049 R15 2.02992 -0.00034 0.00000 0.00060 0.00060 2.03052 R16 2.03008 0.00037 0.00000 -0.00064 -0.00064 2.02944 A1 1.80297 -0.00043 0.00000 0.00904 0.00909 1.81206 A2 2.09512 -0.00057 0.00000 -0.00293 -0.00337 2.09175 A3 2.09420 -0.00078 0.00000 -0.02506 -0.02546 2.06874 A4 1.73418 0.00239 0.00000 0.01905 0.01898 1.75316 A5 1.58019 -0.00042 0.00000 0.02337 0.02369 1.60388 A6 1.99692 0.00068 0.00000 0.00437 0.00367 2.00059 A7 2.11365 0.00161 0.00000 -0.01048 -0.01070 2.10295 A8 2.06054 -0.00011 0.00000 0.01351 0.01311 2.07365 A9 2.07945 -0.00201 0.00000 -0.01232 -0.01248 2.06697 A10 1.82368 -0.00051 0.00000 0.00606 0.00617 1.82985 A11 2.12774 -0.00379 0.00000 -0.03385 -0.03406 2.09368 A12 2.05855 0.00124 0.00000 0.01047 0.01048 2.06902 A13 1.73102 0.00375 0.00000 0.02921 0.02954 1.76056 A14 1.59316 0.00018 0.00000 -0.01117 -0.01127 1.58188 A15 1.98281 0.00106 0.00000 0.01263 0.01260 1.99541 A16 1.81308 -0.00037 0.00000 -0.01843 -0.01831 1.79477 A17 1.63144 0.00072 0.00000 0.00597 0.00597 1.63741 A18 1.74331 0.00103 0.00000 -0.01718 -0.01703 1.72628 A19 2.08401 -0.00182 0.00000 0.00076 0.00061 2.08461 A20 2.07006 0.00120 0.00000 0.01830 0.01804 2.08810 A21 1.99852 -0.00014 0.00000 -0.00354 -0.00364 1.99488 A22 2.09123 0.00565 0.00000 0.02223 0.02203 2.11326 A23 2.03949 -0.00191 0.00000 -0.00139 -0.00155 2.03794 A24 2.04377 -0.00245 0.00000 -0.00567 -0.00591 2.03785 A25 1.80338 -0.00104 0.00000 -0.01169 -0.01147 1.79191 A26 1.61107 0.00018 0.00000 0.02616 0.02619 1.63725 A27 1.76308 -0.00035 0.00000 -0.01671 -0.01673 1.74635 A28 2.08766 -0.00126 0.00000 -0.01329 -0.01325 2.07442 A29 2.07049 0.00193 0.00000 0.01620 0.01604 2.08653 A30 1.99996 -0.00009 0.00000 -0.00196 -0.00183 1.99813 D1 1.13770 -0.00196 0.00000 -0.00979 -0.00986 1.12785 D2 -1.74289 0.00057 0.00000 0.03218 0.03239 -1.71049 D3 3.04460 0.00045 0.00000 0.01881 0.01858 3.06318 D4 0.16401 0.00297 0.00000 0.06078 0.06083 0.22484 D5 -0.58122 -0.00094 0.00000 -0.03526 -0.03513 -0.61635 D6 2.82138 0.00159 0.00000 0.00671 0.00712 2.82850 D7 -0.03739 -0.00069 0.00000 -0.00524 -0.00532 -0.04271 D8 -2.15245 0.00078 0.00000 0.00300 0.00295 -2.14950 D9 2.11311 0.00088 0.00000 0.00117 0.00124 2.11435 D10 -2.20300 -0.00086 0.00000 -0.01285 -0.01284 -2.21584 D11 1.96513 0.00060 0.00000 -0.00462 -0.00458 1.96055 D12 -0.05250 0.00071 0.00000 -0.00645 -0.00629 -0.05879 D13 2.07541 -0.00168 0.00000 -0.02330 -0.02340 2.05200 D14 -0.03966 -0.00021 0.00000 -0.01506 -0.01513 -0.05479 D15 -2.05728 -0.00011 0.00000 -0.01690 -0.01685 -2.07413 D16 -1.09346 0.00052 0.00000 0.00669 0.00661 -1.08685 D17 -3.02720 -0.00196 0.00000 -0.01811 -0.01806 -3.04526 D18 0.64130 0.00086 0.00000 0.00063 0.00053 0.64182 D19 1.78436 -0.00175 0.00000 -0.03195 -0.03173 1.75263 D20 -0.14938 -0.00423 0.00000 -0.05675 -0.05640 -0.20578 D21 -2.76407 -0.00140 0.00000 -0.03801 -0.03782 -2.80189 D22 -0.06901 0.00241 0.00000 0.01173 0.01185 -0.05715 D23 2.05062 0.00064 0.00000 0.01039 0.01036 2.06098 D24 -2.21462 0.00082 0.00000 0.00550 0.00536 -2.20925 D25 2.13881 -0.00033 0.00000 -0.01041 -0.01016 2.12865 D26 -2.02475 -0.00209 0.00000 -0.01175 -0.01165 -2.03640 D27 -0.00680 -0.00192 0.00000 -0.01665 -0.01665 -0.02345 D28 -2.15182 0.00115 0.00000 0.00319 0.00334 -2.14847 D29 -0.03219 -0.00062 0.00000 0.00185 0.00185 -0.03034 D30 1.98576 -0.00045 0.00000 -0.00305 -0.00314 1.98262 D31 1.16912 -0.00081 0.00000 0.01291 0.01302 1.18214 D32 -1.47482 -0.00278 0.00000 -0.01748 -0.01748 -1.49230 D33 -0.61422 -0.00077 0.00000 0.01702 0.01710 -0.59712 D34 3.02502 -0.00274 0.00000 -0.01337 -0.01340 3.01163 D35 3.08277 0.00075 0.00000 -0.01211 -0.01217 3.07060 D36 0.43883 -0.00121 0.00000 -0.04250 -0.04267 0.39616 D37 -1.10890 -0.00038 0.00000 -0.02170 -0.02187 -1.13076 D38 0.64515 -0.00125 0.00000 -0.00214 -0.00215 0.64300 D39 -3.04053 -0.00013 0.00000 -0.00074 -0.00075 -3.04127 D40 1.53386 0.00175 0.00000 0.00998 0.00984 1.54370 D41 -2.99528 0.00088 0.00000 0.02953 0.02955 -2.96572 D42 -0.39777 0.00199 0.00000 0.03093 0.03096 -0.36681 Item Value Threshold Converged? Maximum Force 0.009125 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.044476 0.001800 NO RMS Displacement 0.014688 0.001200 NO Predicted change in Energy=-8.723430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648757 2.704907 0.057949 2 6 0 1.413185 1.556766 0.002114 3 6 0 0.875507 0.375083 -0.493703 4 6 0 -0.691805 -0.085288 0.804846 5 6 0 -0.603153 0.912372 1.759391 6 6 0 -0.880240 2.227933 1.443551 7 1 0 1.050283 3.592983 0.509048 8 1 0 2.314375 1.502902 0.592790 9 1 0 0.079679 0.742446 2.578411 10 1 0 -1.673376 2.438724 0.749962 11 1 0 -0.714726 2.994847 2.176886 12 1 0 -0.066163 2.883841 -0.723671 13 1 0 1.446944 -0.533366 -0.451636 14 1 0 0.190656 0.429482 -1.320159 15 1 0 -1.441590 -0.017786 0.038706 16 1 0 -0.408172 -1.089700 1.058376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380470 0.000000 3 C 2.404956 1.389714 0.000000 4 C 3.184361 2.787777 2.086777 0.000000 5 C 2.770445 2.751160 2.748007 1.383596 0.000000 6 C 2.117836 2.790700 3.204474 2.407165 1.381027 7 H 1.073961 2.129521 3.375045 4.080691 3.388640 8 H 2.122535 1.078862 2.126683 3.406528 3.197131 9 H 3.244663 3.013082 3.194711 2.103774 1.079782 10 H 2.437630 3.296056 3.507437 2.708713 2.119923 11 H 2.536345 3.365370 4.064978 3.371980 2.126842 12 H 1.074270 2.115742 2.689515 3.397576 3.215687 13 H 3.373899 2.139084 1.074053 2.520669 3.343904 14 H 2.699369 2.124558 1.074713 2.357832 3.216666 15 H 3.432634 3.260412 2.409718 1.074107 2.128127 16 H 4.064111 3.381835 2.490455 1.074043 2.130195 6 7 8 9 10 6 C 0.000000 7 H 2.542356 0.000000 8 H 3.384528 2.444050 0.000000 9 H 2.101434 3.653751 3.084615 0.000000 10 H 1.074505 2.967940 4.099100 3.048571 0.000000 11 H 1.073933 2.500941 3.729707 2.421903 1.806763 12 H 2.406198 1.808018 3.050741 3.938349 2.225502 13 H 4.078271 4.255233 2.447376 3.560660 4.473651 14 H 3.466891 3.754023 3.053159 3.912686 3.434686 15 H 2.707759 4.412290 4.089837 3.056520 2.567888 16 H 3.373114 4.935217 3.788220 2.430075 3.761068 11 12 13 14 15 11 H 0.000000 12 H 2.974254 0.000000 13 H 4.902064 3.747105 0.000000 14 H 4.430591 2.538824 1.805455 0.000000 15 H 3.765116 3.300372 2.974876 2.170435 0.000000 16 H 4.246005 4.368259 2.455829 2.885123 1.804627 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 -1.027143 1.213431 0.212222 2 6 0 -1.387311 0.031977 -0.404335 3 6 0 -1.053434 -1.190922 0.165181 4 6 0 1.032989 -1.214682 0.195407 5 6 0 1.363002 -0.028556 -0.435889 6 6 0 1.089689 1.191403 0.150828 7 1 0 -1.226275 2.151257 -0.271740 8 1 0 -1.669440 0.053772 -1.445426 9 1 0 1.412688 -0.049139 -1.514330 10 1 0 1.192988 1.289355 1.215862 11 1 0 1.270815 2.095967 -0.398980 12 1 0 -1.031135 1.253947 1.285721 13 1 0 -1.258786 -2.102856 -0.363777 14 1 0 -1.081915 -1.283872 1.235488 15 1 0 1.088286 -1.275901 1.266341 16 1 0 1.196024 -2.148440 -0.309650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5431094 3.8481756 2.4236635 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8606654538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601379906 A.U. after 13 cycles Convg = 0.8367D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005165222 0.000353218 -0.001546080 2 6 0.002736231 0.000034274 -0.008203055 3 6 -0.000852838 0.001213124 0.001359238 4 6 0.003696808 -0.003718131 0.000455451 5 6 0.001841227 0.003676969 -0.000614707 6 6 -0.003133089 -0.002071369 0.005113445 7 1 0.000870655 0.000250554 -0.000976221 8 1 -0.004845545 -0.000784701 0.002766684 9 1 -0.004495153 -0.000913213 0.000498626 10 1 0.000924260 0.000212816 -0.001215586 11 1 -0.000136727 -0.000093818 0.000328848 12 1 -0.001715106 -0.000438805 0.001215259 13 1 0.002026042 0.001150311 -0.001389017 14 1 0.000723965 0.000528110 -0.000371303 15 1 -0.001574481 0.000821522 0.001308410 16 1 -0.001231470 -0.000220860 0.001270009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203055 RMS 0.002378456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004651186 RMS 0.001244961 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 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 --- -0.17758 0.00193 0.00961 0.01561 0.01663 Eigenvalues --- 0.02130 0.02402 0.02670 0.03516 0.03901 Eigenvalues --- 0.04099 0.04868 0.05470 0.05619 0.05762 Eigenvalues --- 0.06067 0.06475 0.06909 0.07274 0.07690 Eigenvalues --- 0.08613 0.09314 0.09778 0.11515 0.15038 Eigenvalues --- 0.17222 0.19714 0.28912 0.32228 0.32682 Eigenvalues --- 0.34902 0.35061 0.35236 0.35515 0.35718 Eigenvalues --- 0.35880 0.35940 0.36041 0.40266 0.42191 Eigenvalues --- 0.44850 0.635491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.62961 -0.50740 -0.24484 -0.22876 0.20389 R13 D35 D36 A10 D17 1 0.19633 -0.12169 -0.12120 -0.11175 0.11131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.20389 -0.00059 -0.17758 2 R2 -0.58560 -0.50740 -0.00034 0.00193 3 R3 0.00392 -0.00268 -0.00142 0.00961 4 R4 0.00284 -0.00243 -0.00094 0.01561 5 R5 -0.05448 -0.24484 0.00005 0.01663 6 R6 -0.00012 -0.01624 0.00084 0.02130 7 R7 0.57910 0.62961 -0.00017 0.02402 8 R8 -0.00428 0.00171 -0.00088 0.02670 9 R9 -0.00318 0.00300 -0.00006 0.03516 10 R10 -0.05244 -0.22876 -0.00059 0.03901 11 R11 -0.00319 0.00203 0.00046 0.04099 12 R12 -0.00428 -0.00029 0.00102 0.04868 13 R13 0.05256 0.19633 0.00040 0.05470 14 R14 -0.00011 0.00071 -0.00022 0.05619 15 R15 0.00284 -0.00307 -0.00044 0.05762 16 R16 0.00392 -0.00233 0.00032 0.06067 17 A1 0.11220 0.08770 -0.00046 0.06475 18 A2 -0.04601 -0.02375 -0.00050 0.06909 19 A3 -0.01393 -0.03209 -0.00048 0.07274 20 A4 0.04275 -0.02535 -0.00021 0.07690 21 A5 -0.00157 0.04230 0.00061 0.08613 22 A6 -0.02121 0.00121 -0.00002 0.09314 23 A7 0.00216 0.03748 0.00114 0.09778 24 A8 -0.00849 -0.02873 0.00018 0.11515 25 A9 0.00591 -0.01734 0.00043 0.15038 26 A10 -0.10828 -0.11175 0.00146 0.17222 27 A11 0.04601 0.03846 -0.00138 0.19714 28 A12 0.01520 0.03064 0.00001 0.28912 29 A13 -0.04204 -0.00314 0.00114 0.32228 30 A14 -0.00279 -0.00419 0.00019 0.32682 31 A15 0.02084 -0.00536 0.00004 0.34902 32 A16 -0.10707 -0.07713 -0.00005 0.35061 33 A17 -0.00190 -0.03000 -0.00004 0.35236 34 A18 -0.04362 -0.01501 -0.00021 0.35515 35 A19 0.01680 0.02754 -0.00011 0.35718 36 A20 0.04063 0.03859 -0.00008 0.35880 37 A21 0.02118 -0.00445 0.00019 0.35940 38 A22 -0.00318 0.01975 0.00003 0.36041 39 A23 0.00796 -0.01211 0.00151 0.40266 40 A24 -0.00575 -0.00691 -0.00131 0.42191 41 A25 0.11095 0.08973 0.00281 0.44850 42 A26 0.00012 0.00443 0.01046 0.63549 43 A27 0.04224 0.00168 0.000001000.00000 44 A28 -0.01837 -0.02744 0.000001000.00000 45 A29 -0.04121 -0.02498 0.000001000.00000 46 A30 -0.02212 0.00115 0.000001000.00000 47 D1 0.05100 0.05153 0.000001000.00000 48 D2 0.05157 0.08676 0.000001000.00000 49 D3 0.16168 0.07049 0.000001000.00000 50 D4 0.16225 0.10572 0.000001000.00000 51 D5 -0.00908 -0.03989 0.000001000.00000 52 D6 -0.00851 -0.00467 0.000001000.00000 53 D7 -0.00166 0.00017 0.000001000.00000 54 D8 -0.00588 0.00862 0.000001000.00000 55 D9 0.01011 0.00616 0.000001000.00000 56 D10 -0.01322 0.00267 0.000001000.00000 57 D11 -0.01744 0.01112 0.000001000.00000 58 D12 -0.00145 0.00866 0.000001000.00000 59 D13 0.00353 -0.00473 0.000001000.00000 60 D14 -0.00068 0.00372 0.000001000.00000 61 D15 0.01530 0.00127 0.000001000.00000 62 D16 0.05972 0.04573 0.000001000.00000 63 D17 0.16810 0.11131 0.000001000.00000 64 D18 -0.00243 -0.01467 0.000001000.00000 65 D19 0.05670 0.00865 0.000001000.00000 66 D20 0.16508 0.07423 0.000001000.00000 67 D21 -0.00545 -0.05175 0.000001000.00000 68 D22 0.00276 0.00479 0.000001000.00000 69 D23 -0.00344 0.00770 0.000001000.00000 70 D24 0.01138 -0.00523 0.000001000.00000 71 D25 -0.01091 -0.00088 0.000001000.00000 72 D26 -0.01711 0.00203 0.000001000.00000 73 D27 -0.00228 -0.01090 0.000001000.00000 74 D28 0.00554 -0.00759 0.000001000.00000 75 D29 -0.00066 -0.00468 0.000001000.00000 76 D30 0.01417 -0.01761 0.000001000.00000 77 D31 -0.06061 -0.06777 0.000001000.00000 78 D32 -0.05695 -0.06727 0.000001000.00000 79 D33 0.00268 0.00677 0.000001000.00000 80 D34 0.00634 0.00727 0.000001000.00000 81 D35 -0.16895 -0.12169 0.000001000.00000 82 D36 -0.16528 -0.12120 0.000001000.00000 83 D37 -0.05414 -0.02335 0.000001000.00000 84 D38 0.00724 0.02714 0.000001000.00000 85 D39 -0.16356 -0.07554 0.000001000.00000 86 D40 -0.05432 -0.02518 0.000001000.00000 87 D41 0.00707 0.02532 0.000001000.00000 88 D42 -0.16374 -0.07736 0.000001000.00000 RFO step: Lambda0=1.932908728D-06 Lambda=-6.58209322D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02054585 RMS(Int)= 0.00031528 Iteration 2 RMS(Cart)= 0.00032646 RMS(Int)= 0.00010197 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60871 -0.00127 0.00000 0.00034 0.00035 2.60906 R2 4.00213 0.00465 0.00000 -0.01911 -0.01913 3.98300 R3 2.02949 0.00012 0.00000 -0.00001 -0.00001 2.02948 R4 2.03008 0.00018 0.00000 0.00219 0.00219 2.03227 R5 2.62618 -0.00231 0.00000 -0.00859 -0.00856 2.61762 R6 2.03875 -0.00249 0.00000 -0.00275 -0.00275 2.03600 R7 3.94344 0.00344 0.00000 -0.01601 -0.01600 3.92744 R8 2.02967 0.00005 0.00000 -0.00025 -0.00025 2.02941 R9 2.03091 -0.00015 0.00000 -0.00048 -0.00048 2.03043 R10 2.61462 0.00110 0.00000 0.01068 0.01066 2.62528 R11 2.02977 0.00022 0.00000 0.00051 0.00051 2.03028 R12 2.02965 0.00018 0.00000 0.00094 0.00094 2.03059 R13 2.60976 -0.00131 0.00000 -0.00123 -0.00126 2.60851 R14 2.04049 -0.00232 0.00000 0.00052 0.00052 2.04101 R15 2.03052 0.00014 0.00000 -0.00024 -0.00024 2.03028 R16 2.02944 0.00014 0.00000 0.00090 0.00090 2.03034 A1 1.81206 0.00020 0.00000 0.00414 0.00417 1.81623 A2 2.09175 0.00005 0.00000 0.01354 0.01349 2.10524 A3 2.06874 0.00004 0.00000 -0.01792 -0.01804 2.05070 A4 1.75316 0.00070 0.00000 -0.00879 -0.00878 1.74437 A5 1.60388 -0.00133 0.00000 0.02453 0.02462 1.62850 A6 2.00059 0.00009 0.00000 -0.00640 -0.00641 1.99418 A7 2.10295 0.00196 0.00000 -0.00834 -0.00863 2.09432 A8 2.07365 -0.00157 0.00000 -0.00961 -0.01002 2.06363 A9 2.06697 -0.00079 0.00000 0.00429 0.00376 2.07073 A10 1.82985 -0.00002 0.00000 0.00272 0.00269 1.83254 A11 2.09368 -0.00101 0.00000 0.00269 0.00255 2.09623 A12 2.06902 -0.00035 0.00000 -0.00178 -0.00177 2.06725 A13 1.76056 0.00152 0.00000 0.01759 0.01753 1.77809 A14 1.58188 0.00075 0.00000 -0.01380 -0.01379 1.56809 A15 1.99541 0.00025 0.00000 -0.00520 -0.00512 1.99029 A16 1.79477 0.00060 0.00000 0.00395 0.00396 1.79873 A17 1.63741 -0.00037 0.00000 0.00270 0.00274 1.64015 A18 1.72628 0.00213 0.00000 0.01682 0.01687 1.74315 A19 2.08461 -0.00113 0.00000 -0.00671 -0.00680 2.07782 A20 2.08810 -0.00052 0.00000 -0.01319 -0.01328 2.07483 A21 1.99488 0.00047 0.00000 0.00870 0.00855 2.00342 A22 2.11326 0.00118 0.00000 -0.00863 -0.00885 2.10441 A23 2.03794 -0.00065 0.00000 0.00305 0.00299 2.04093 A24 2.03785 -0.00017 0.00000 0.01624 0.01625 2.05410 A25 1.79191 0.00001 0.00000 0.00397 0.00392 1.79583 A26 1.63725 -0.00216 0.00000 -0.01446 -0.01445 1.62281 A27 1.74635 0.00146 0.00000 0.00442 0.00447 1.75082 A28 2.07442 0.00088 0.00000 0.01158 0.01157 2.08598 A29 2.08653 -0.00073 0.00000 -0.00714 -0.00712 2.07942 A30 1.99813 0.00020 0.00000 -0.00135 -0.00135 1.99678 D1 1.12785 -0.00090 0.00000 0.01269 0.01272 1.14057 D2 -1.71049 0.00073 0.00000 0.06287 0.06266 -1.64783 D3 3.06318 0.00013 0.00000 0.01116 0.01126 3.07445 D4 0.22484 0.00177 0.00000 0.06134 0.06121 0.28605 D5 -0.61635 0.00055 0.00000 -0.01276 -0.01258 -0.62893 D6 2.82850 0.00218 0.00000 0.03741 0.03736 2.86586 D7 -0.04271 0.00080 0.00000 -0.02238 -0.02248 -0.06518 D8 -2.14950 0.00053 0.00000 -0.03098 -0.03104 -2.18054 D9 2.11435 0.00058 0.00000 -0.02698 -0.02704 2.08730 D10 -2.21584 0.00037 0.00000 -0.03519 -0.03523 -2.25107 D11 1.96055 0.00010 0.00000 -0.04379 -0.04380 1.91675 D12 -0.05879 0.00015 0.00000 -0.03980 -0.03980 -0.09859 D13 2.05200 0.00048 0.00000 -0.03293 -0.03290 2.01910 D14 -0.05479 0.00021 0.00000 -0.04153 -0.04147 -0.09626 D15 -2.07413 0.00026 0.00000 -0.03754 -0.03747 -2.11160 D16 -1.08685 0.00059 0.00000 0.01062 0.01068 -1.07617 D17 -3.04526 -0.00079 0.00000 -0.01505 -0.01498 -3.06024 D18 0.64182 0.00135 0.00000 -0.00486 -0.00478 0.63704 D19 1.75263 -0.00117 0.00000 -0.04173 -0.04182 1.71081 D20 -0.20578 -0.00256 0.00000 -0.06740 -0.06748 -0.27326 D21 -2.80189 -0.00041 0.00000 -0.05721 -0.05728 -2.85917 D22 -0.05715 0.00054 0.00000 -0.01864 -0.01860 -0.07576 D23 2.06098 -0.00062 0.00000 -0.02399 -0.02402 2.03696 D24 -2.20925 0.00010 0.00000 -0.01205 -0.01205 -2.22130 D25 2.12865 0.00011 0.00000 -0.00639 -0.00629 2.12236 D26 -2.03640 -0.00105 0.00000 -0.01174 -0.01170 -2.04811 D27 -0.02345 -0.00033 0.00000 0.00021 0.00027 -0.02318 D28 -2.14847 0.00068 0.00000 -0.01292 -0.01291 -2.16138 D29 -0.03034 -0.00048 0.00000 -0.01827 -0.01832 -0.04866 D30 1.98262 0.00024 0.00000 -0.00632 -0.00635 1.97627 D31 1.18214 -0.00181 0.00000 0.00241 0.00242 1.18455 D32 -1.49230 -0.00257 0.00000 -0.02687 -0.02679 -1.51909 D33 -0.59712 -0.00135 0.00000 -0.00094 -0.00092 -0.59805 D34 3.01163 -0.00211 0.00000 -0.03021 -0.03013 2.98149 D35 3.07060 0.00099 0.00000 0.02007 0.01999 3.09059 D36 0.39616 0.00023 0.00000 -0.00920 -0.00922 0.38694 D37 -1.13076 0.00165 0.00000 0.01997 0.01996 -1.11080 D38 0.64300 -0.00061 0.00000 0.00911 0.00907 0.65207 D39 -3.04127 0.00017 0.00000 0.01496 0.01495 -3.02632 D40 1.54370 0.00229 0.00000 0.04589 0.04595 1.58965 D41 -2.96572 0.00003 0.00000 0.03503 0.03506 -2.93067 D42 -0.36681 0.00081 0.00000 0.04088 0.04094 -0.32588 Item Value Threshold Converged? Maximum Force 0.004651 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.062511 0.001800 NO RMS Displacement 0.020563 0.001200 NO Predicted change in Energy=-3.429129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636256 2.696957 0.049108 2 6 0 1.415124 1.558114 -0.002011 3 6 0 0.882911 0.376548 -0.491282 4 6 0 -0.685802 -0.079343 0.793507 5 6 0 -0.594720 0.910696 1.763820 6 6 0 -0.866009 2.227486 1.450982 7 1 0 1.018420 3.602041 0.482874 8 1 0 2.289329 1.509823 0.625869 9 1 0 0.062789 0.718395 2.598820 10 1 0 -1.658392 2.455498 0.762192 11 1 0 -0.685847 2.988177 2.188035 12 1 0 -0.068954 2.852370 -0.747806 13 1 0 1.461830 -0.527521 -0.462760 14 1 0 0.191716 0.427887 -1.312301 15 1 0 -1.435682 0.006913 0.028961 16 1 0 -0.422807 -1.087892 1.054854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380656 0.000000 3 C 2.395236 1.385184 0.000000 4 C 3.163828 2.779930 2.078312 0.000000 5 C 2.765188 2.752596 2.748489 1.389237 0.000000 6 C 2.107713 2.786183 3.202668 2.405453 1.380362 7 H 1.073956 2.137785 3.372113 4.068594 3.389156 8 H 2.115323 1.077404 2.123758 3.377122 3.157787 9 H 3.277896 3.049306 3.215306 2.110907 1.080057 10 H 2.414995 3.291779 3.514463 2.715204 2.126281 11 H 2.531358 3.354916 4.057135 3.369626 2.122307 12 H 1.075429 2.105658 2.664872 3.369137 3.217886 13 H 3.367616 2.136433 1.073919 2.528121 3.354926 14 H 2.683231 2.119199 1.074458 2.337039 3.211559 15 H 3.395537 3.245656 2.404820 1.074379 2.129267 16 H 4.056873 3.390620 2.498004 1.074542 2.127567 6 7 8 9 10 6 C 0.000000 7 H 2.525412 0.000000 8 H 3.339462 2.452149 0.000000 9 H 2.111291 3.702145 3.078372 0.000000 10 H 1.074380 2.925389 4.061697 3.058299 0.000000 11 H 1.074410 2.487756 3.671180 2.425100 1.806272 12 H 2.420835 1.805260 3.041532 3.971286 2.227984 13 H 4.083051 4.259592 2.453699 3.589276 4.487170 14 H 3.463101 3.739164 3.054025 3.924014 3.440585 15 H 2.697705 4.376483 4.060880 3.058725 2.565696 16 H 3.368245 4.939612 3.779925 2.425347 3.764031 11 12 13 14 15 11 H 0.000000 12 H 3.003025 0.000000 13 H 4.898914 3.721319 0.000000 14 H 4.424653 2.502942 1.802142 0.000000 15 H 3.756566 3.250836 2.987136 2.150495 0.000000 16 H 4.238823 4.347465 2.483752 2.877264 1.810240 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 -0.979097 1.239400 0.218464 2 6 0 -1.383676 0.080037 -0.412728 3 6 0 -1.096289 -1.152025 0.151335 4 6 0 0.979081 -1.245611 0.210206 5 6 0 1.364424 -0.075941 -0.432728 6 6 0 1.125642 1.154502 0.145538 7 1 0 -1.142077 2.197050 -0.239493 8 1 0 -1.613265 0.125667 -1.464397 9 1 0 1.455299 -0.115927 -1.508212 10 1 0 1.222989 1.267187 1.209549 11 1 0 1.334791 2.046095 -0.416311 12 1 0 -1.003373 1.253868 1.293521 13 1 0 -1.343481 -2.055661 -0.373679 14 1 0 -1.127917 -1.244930 1.221301 15 1 0 1.021235 -1.289513 1.282860 16 1 0 1.135286 -2.186014 -0.285657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577633 3.8593084 2.4351272 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1382684972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601590770 A.U. after 13 cycles Convg = 0.2351D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004967170 0.002158596 -0.004784941 2 6 0.001884140 0.003796157 -0.002455897 3 6 -0.002163717 -0.002649469 -0.001729817 4 6 0.003683517 -0.001395872 0.007010376 5 6 -0.001758968 -0.001262187 -0.004608261 6 6 -0.000982712 0.000030041 0.006017747 7 1 0.001698539 -0.000539636 -0.000276679 8 1 -0.002260917 -0.001236864 0.000963918 9 1 -0.003618695 0.000480536 -0.000886726 10 1 0.000669884 -0.000929148 -0.000885155 11 1 -0.000834845 0.000109697 0.000172478 12 1 -0.002401782 0.000137056 0.002311532 13 1 0.001407889 0.000597453 0.000007781 14 1 0.001806181 0.000928942 -0.001619932 15 1 -0.000914590 0.000190377 0.001211964 16 1 -0.001181091 -0.000415681 -0.000448388 ------------------------------------------------------------------- Cartesian Forces: Max 0.007010376 RMS 0.002375125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005183900 RMS 0.001349608 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 13 17 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17739 0.00292 0.00719 0.01491 0.01717 Eigenvalues --- 0.01966 0.02588 0.02655 0.03503 0.03974 Eigenvalues --- 0.04171 0.04825 0.05377 0.05638 0.05884 Eigenvalues --- 0.06178 0.06408 0.06853 0.07379 0.07652 Eigenvalues --- 0.08715 0.09359 0.09761 0.11453 0.15180 Eigenvalues --- 0.17165 0.19582 0.28927 0.32107 0.32740 Eigenvalues --- 0.34902 0.35062 0.35235 0.35515 0.35718 Eigenvalues --- 0.35881 0.35940 0.36043 0.40245 0.42422 Eigenvalues --- 0.44545 0.596841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.63362 -0.50761 -0.24195 -0.23142 0.20467 R13 D35 D36 A10 D17 1 0.19605 -0.12317 -0.11730 -0.10751 0.10441 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05305 0.20467 -0.00017 -0.17739 2 R2 -0.58641 -0.50761 0.00033 0.00292 3 R3 0.00388 -0.00264 -0.00242 0.00719 4 R4 0.00281 -0.00251 0.00121 0.01491 5 R5 -0.05442 -0.24195 0.00096 0.01717 6 R6 -0.00017 -0.01639 0.00056 0.01966 7 R7 0.57794 0.63362 0.00016 0.02588 8 R8 -0.00433 0.00192 0.00019 0.02655 9 R9 -0.00323 0.00305 0.00117 0.03503 10 R10 -0.05275 -0.23142 0.00083 0.03974 11 R11 -0.00323 0.00196 0.00030 0.04171 12 R12 -0.00432 -0.00046 -0.00041 0.04825 13 R13 0.05271 0.19605 -0.00062 0.05377 14 R14 -0.00014 -0.00027 0.00004 0.05638 15 R15 0.00279 -0.00293 0.00081 0.05884 16 R16 0.00388 -0.00243 -0.00060 0.06178 17 A1 0.11296 0.09078 -0.00048 0.06408 18 A2 -0.04664 -0.02413 -0.00028 0.06853 19 A3 -0.01597 -0.03523 0.00019 0.07379 20 A4 0.04140 -0.02546 -0.00025 0.07652 21 A5 -0.00074 0.04328 0.00078 0.08715 22 A6 -0.02239 0.00050 0.00080 0.09359 23 A7 0.00309 0.03835 -0.00039 0.09761 24 A8 -0.00889 -0.02908 -0.00002 0.11453 25 A9 0.00514 -0.01858 -0.00165 0.15180 26 A10 -0.10666 -0.10751 -0.00077 0.17165 27 A11 0.04719 0.03653 -0.00076 0.19582 28 A12 0.01502 0.02771 -0.00045 0.28927 29 A13 -0.04126 0.00709 0.00216 0.32107 30 A14 -0.00468 -0.01135 0.00121 0.32740 31 A15 0.02096 -0.00342 0.00002 0.34902 32 A16 -0.10726 -0.08023 -0.00016 0.35062 33 A17 -0.00284 -0.02875 -0.00003 0.35235 34 A18 -0.04440 -0.01744 0.00011 0.35515 35 A19 0.01740 0.02745 -0.00003 0.35718 36 A20 0.04298 0.04303 0.00000 0.35881 37 A21 0.02243 -0.00394 -0.00019 0.35940 38 A22 -0.00449 0.02339 -0.00026 0.36043 39 A23 0.00864 -0.01381 -0.00047 0.40245 40 A24 -0.00527 -0.01073 0.00352 0.42422 41 A25 0.11139 0.08830 0.00519 0.44545 42 A26 -0.00086 0.00507 0.00980 0.59684 43 A27 0.04237 -0.00216 0.000001000.00000 44 A28 -0.01756 -0.02555 0.000001000.00000 45 A29 -0.04136 -0.02227 0.000001000.00000 46 A30 -0.02159 -0.00066 0.000001000.00000 47 D1 0.04999 0.04641 0.000001000.00000 48 D2 0.05107 0.07950 0.000001000.00000 49 D3 0.16153 0.06851 0.000001000.00000 50 D4 0.16260 0.10160 0.000001000.00000 51 D5 -0.00905 -0.04489 0.000001000.00000 52 D6 -0.00797 -0.01181 0.000001000.00000 53 D7 -0.00321 -0.00349 0.000001000.00000 54 D8 -0.00682 0.00407 0.000001000.00000 55 D9 0.00942 0.00391 0.000001000.00000 56 D10 -0.01384 -0.00148 0.000001000.00000 57 D11 -0.01745 0.00608 0.000001000.00000 58 D12 -0.00121 0.00592 0.000001000.00000 59 D13 0.00321 -0.00784 0.000001000.00000 60 D14 -0.00040 -0.00027 0.000001000.00000 61 D15 0.01584 -0.00044 0.000001000.00000 62 D16 0.06180 0.05275 0.000001000.00000 63 D17 0.16882 0.10441 0.000001000.00000 64 D18 -0.00100 -0.01406 0.000001000.00000 65 D19 0.05792 0.01749 0.000001000.00000 66 D20 0.16493 0.06915 0.000001000.00000 67 D21 -0.00489 -0.04932 0.000001000.00000 68 D22 0.00376 0.00463 0.000001000.00000 69 D23 -0.00254 0.00676 0.000001000.00000 70 D24 0.01267 -0.00667 0.000001000.00000 71 D25 -0.01127 0.00054 0.000001000.00000 72 D26 -0.01757 0.00267 0.000001000.00000 73 D27 -0.00236 -0.01075 0.000001000.00000 74 D28 0.00532 -0.00492 0.000001000.00000 75 D29 -0.00098 -0.00279 0.000001000.00000 76 D30 0.01423 -0.01622 0.000001000.00000 77 D31 -0.06186 -0.06733 0.000001000.00000 78 D32 -0.05787 -0.06146 0.000001000.00000 79 D33 0.00164 0.00691 0.000001000.00000 80 D34 0.00562 0.01278 0.000001000.00000 81 D35 -0.16865 -0.12317 0.000001000.00000 82 D36 -0.16467 -0.11730 0.000001000.00000 83 D37 -0.05369 -0.02390 0.000001000.00000 84 D38 0.00845 0.02828 0.000001000.00000 85 D39 -0.16252 -0.07094 0.000001000.00000 86 D40 -0.05433 -0.03047 0.000001000.00000 87 D41 0.00782 0.02170 0.000001000.00000 88 D42 -0.16316 -0.07751 0.000001000.00000 RFO step: Lambda0=1.555212572D-07 Lambda=-1.27662174D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02279922 RMS(Int)= 0.00078285 Iteration 2 RMS(Cart)= 0.00066635 RMS(Int)= 0.00048068 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00048068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60906 -0.00029 0.00000 -0.00639 -0.00645 2.60261 R2 3.98300 0.00518 0.00000 0.07577 0.07590 4.05890 R3 2.02948 0.00004 0.00000 -0.00080 -0.00080 2.02868 R4 2.03227 -0.00012 0.00000 -0.00162 -0.00162 2.03065 R5 2.61762 0.00229 0.00000 0.01174 0.01145 2.62907 R6 2.03600 -0.00122 0.00000 0.00098 0.00098 2.03698 R7 3.92744 0.00396 0.00000 0.05098 0.05084 3.97828 R8 2.02941 0.00026 0.00000 -0.00062 -0.00062 2.02879 R9 2.03043 0.00012 0.00000 -0.00034 -0.00034 2.03009 R10 2.62528 -0.00285 0.00000 -0.01996 -0.01973 2.60555 R11 2.03028 -0.00021 0.00000 -0.00211 -0.00211 2.02817 R12 2.03059 -0.00001 0.00000 -0.00163 -0.00163 2.02896 R13 2.60851 -0.00009 0.00000 0.00254 0.00267 2.61118 R14 2.04101 -0.00297 0.00000 -0.00650 -0.00650 2.03452 R15 2.03028 -0.00012 0.00000 -0.00086 -0.00086 2.02943 R16 2.03034 0.00006 0.00000 -0.00101 -0.00101 2.02933 A1 1.81623 -0.00101 0.00000 -0.02228 -0.02212 1.79411 A2 2.10524 -0.00084 0.00000 0.01871 0.01814 2.12338 A3 2.05070 0.00141 0.00000 0.01595 0.01463 2.06533 A4 1.74437 0.00171 0.00000 -0.00874 -0.00849 1.73588 A5 1.62850 -0.00210 0.00000 -0.04134 -0.04116 1.58734 A6 1.99418 0.00019 0.00000 0.00329 0.00231 1.99650 A7 2.09432 0.00258 0.00000 0.00024 -0.00057 2.09375 A8 2.06363 -0.00086 0.00000 0.00874 0.00906 2.07269 A9 2.07073 -0.00195 0.00000 -0.00322 -0.00291 2.06782 A10 1.83254 -0.00061 0.00000 -0.01014 -0.01057 1.82197 A11 2.09623 -0.00076 0.00000 0.01390 0.01400 2.11024 A12 2.06725 -0.00058 0.00000 -0.00957 -0.00974 2.05751 A13 1.77809 0.00086 0.00000 -0.01706 -0.01680 1.76129 A14 1.56809 0.00197 0.00000 0.00874 0.00885 1.57694 A15 1.99029 0.00027 0.00000 0.00540 0.00539 1.99568 A16 1.79873 0.00043 0.00000 -0.01975 -0.01929 1.77944 A17 1.64015 -0.00049 0.00000 -0.01275 -0.01293 1.62723 A18 1.74315 0.00136 0.00000 -0.02377 -0.02347 1.71968 A19 2.07782 -0.00112 0.00000 0.00847 0.00809 2.08591 A20 2.07483 0.00059 0.00000 0.02283 0.02198 2.09681 A21 2.00342 -0.00019 0.00000 -0.00223 -0.00285 2.00058 A22 2.10441 0.00352 0.00000 0.02589 0.02485 2.12926 A23 2.04093 -0.00095 0.00000 0.01971 0.01773 2.05866 A24 2.05410 -0.00234 0.00000 -0.00368 -0.00618 2.04791 A25 1.79583 0.00031 0.00000 -0.01897 -0.01876 1.77708 A26 1.62281 -0.00139 0.00000 0.00536 0.00537 1.62818 A27 1.75082 0.00111 0.00000 0.01184 0.01150 1.76233 A28 2.08598 -0.00011 0.00000 -0.00395 -0.00392 2.08207 A29 2.07942 -0.00022 0.00000 -0.00507 -0.00512 2.07430 A30 1.99678 0.00030 0.00000 0.01095 0.01091 2.00768 D1 1.14057 -0.00127 0.00000 0.02340 0.02338 1.16395 D2 -1.64783 -0.00018 0.00000 0.00603 0.00598 -1.64184 D3 3.07445 -0.00027 0.00000 0.00536 0.00512 3.07957 D4 0.28605 0.00083 0.00000 -0.01201 -0.01227 0.27378 D5 -0.62893 0.00130 0.00000 0.07953 0.07987 -0.54906 D6 2.86586 0.00239 0.00000 0.06216 0.06247 2.92833 D7 -0.06518 -0.00023 0.00000 0.00583 0.00581 -0.05938 D8 -2.18054 0.00023 0.00000 0.01214 0.01201 -2.16854 D9 2.08730 0.00008 0.00000 -0.00202 -0.00223 2.08507 D10 -2.25107 0.00035 0.00000 -0.00231 -0.00215 -2.25322 D11 1.91675 0.00081 0.00000 0.00400 0.00405 1.92081 D12 -0.09859 0.00066 0.00000 -0.01017 -0.01018 -0.10877 D13 2.01910 0.00037 0.00000 0.00475 0.00501 2.02411 D14 -0.09626 0.00083 0.00000 0.01106 0.01121 -0.08505 D15 -2.11160 0.00068 0.00000 -0.00311 -0.00302 -2.11462 D16 -1.07617 0.00009 0.00000 -0.05397 -0.05392 -1.13008 D17 -3.06024 -0.00013 0.00000 -0.03215 -0.03200 -3.09224 D18 0.63704 0.00188 0.00000 -0.05284 -0.05287 0.58417 D19 1.71081 -0.00079 0.00000 -0.03414 -0.03418 1.67664 D20 -0.27326 -0.00101 0.00000 -0.01232 -0.01226 -0.28552 D21 -2.85917 0.00100 0.00000 -0.03301 -0.03313 -2.89230 D22 -0.07576 0.00106 0.00000 0.03723 0.03689 -0.03887 D23 2.03696 -0.00017 0.00000 0.03777 0.03751 2.07447 D24 -2.22130 -0.00026 0.00000 0.02873 0.02840 -2.19289 D25 2.12236 0.00034 0.00000 0.04010 0.04006 2.16242 D26 -2.04811 -0.00089 0.00000 0.04064 0.04069 -2.00742 D27 -0.02318 -0.00098 0.00000 0.03159 0.03158 0.00840 D28 -2.16138 0.00115 0.00000 0.04606 0.04596 -2.11542 D29 -0.04866 -0.00008 0.00000 0.04661 0.04659 -0.00207 D30 1.97627 -0.00017 0.00000 0.03756 0.03748 2.01375 D31 1.18455 -0.00211 0.00000 0.01058 0.01091 1.19546 D32 -1.51909 -0.00206 0.00000 -0.09193 -0.09250 -1.61159 D33 -0.59805 -0.00139 0.00000 0.03505 0.03552 -0.56253 D34 2.98149 -0.00134 0.00000 -0.06746 -0.06789 2.91360 D35 3.09059 0.00010 0.00000 -0.02162 -0.02148 3.06912 D36 0.38694 0.00015 0.00000 -0.12413 -0.12489 0.26206 D37 -1.11080 0.00121 0.00000 -0.03579 -0.03586 -1.14666 D38 0.65207 -0.00029 0.00000 -0.04250 -0.04228 0.60979 D39 -3.02632 -0.00027 0.00000 -0.03527 -0.03519 -3.06152 D40 1.58965 0.00151 0.00000 0.07322 0.07270 1.66235 D41 -2.93067 0.00001 0.00000 0.06651 0.06628 -2.86439 D42 -0.32588 0.00004 0.00000 0.07374 0.07337 -0.25251 Item Value Threshold Converged? Maximum Force 0.005184 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.080791 0.001800 NO RMS Displacement 0.022943 0.001200 NO Predicted change in Energy=-6.961857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666894 2.707829 0.030007 2 6 0 1.423051 1.557064 0.002479 3 6 0 0.881552 0.381892 -0.508702 4 6 0 -0.686177 -0.090723 0.814473 5 6 0 -0.581600 0.914896 1.751956 6 6 0 -0.873151 2.231227 1.449334 7 1 0 1.036944 3.614862 0.469130 8 1 0 2.286717 1.488592 0.643815 9 1 0 0.020036 0.729973 2.625425 10 1 0 -1.664607 2.448267 0.756651 11 1 0 -0.703381 2.984343 2.195797 12 1 0 -0.065649 2.855337 -0.742216 13 1 0 1.441176 -0.534220 -0.496290 14 1 0 0.181662 0.462319 -1.319725 15 1 0 -1.434557 -0.023408 0.048127 16 1 0 -0.388747 -1.092101 1.062599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377240 0.000000 3 C 2.397137 1.391242 0.000000 4 C 3.205945 2.797030 2.105215 0.000000 5 C 2.781808 2.737092 2.745083 1.378797 0.000000 6 C 2.147878 2.796503 3.214487 2.414427 1.381778 7 H 1.073534 2.145081 3.381182 4.101191 3.399285 8 H 2.118284 1.077924 2.127809 3.370677 3.127994 9 H 3.326640 3.087454 3.268963 2.109935 1.076619 10 H 2.455867 3.301007 3.514818 2.721606 2.124797 11 H 2.577743 3.371866 4.074196 3.371110 2.120009 12 H 1.074573 2.110998 2.658881 3.389337 3.201939 13 H 3.374519 2.150015 1.073589 2.537798 3.353531 14 H 2.664497 2.118428 1.074278 2.369347 3.197283 15 H 3.446170 3.265869 2.416338 1.073262 2.123908 16 H 4.076775 3.380021 2.501060 1.073680 2.130832 6 7 8 9 10 6 C 0.000000 7 H 2.554155 0.000000 8 H 3.344419 2.472544 0.000000 9 H 2.105881 3.742497 3.104855 0.000000 10 H 1.073926 2.956686 4.067760 3.046780 0.000000 11 H 1.073877 2.531336 3.686002 2.406262 1.811760 12 H 2.417533 1.805533 3.053310 3.983154 2.229120 13 H 4.097470 4.279056 2.471143 3.655533 4.484526 14 H 3.450993 3.724250 3.056139 3.957520 3.415265 15 H 2.713289 4.418435 4.060649 3.053832 2.581493 16 H 3.380639 4.953817 3.740784 2.435053 3.775663 11 12 13 14 15 11 H 0.000000 12 H 3.009197 0.000000 13 H 4.922067 3.717539 0.000000 14 H 4.416197 2.474109 1.804858 0.000000 15 H 3.767449 3.284162 2.971054 2.172352 0.000000 16 H 4.242703 4.352473 2.467789 2.901216 1.806925 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 -1.075819 1.188791 0.210421 2 6 0 -1.382020 0.005655 -0.424575 3 6 0 -1.040114 -1.207634 0.164140 4 6 0 1.064798 -1.197777 0.198491 5 6 0 1.355053 -0.003950 -0.427298 6 6 0 1.071185 1.216262 0.155634 7 1 0 -1.276086 2.140506 -0.244118 8 1 0 -1.589573 0.023338 -1.482181 9 1 0 1.514991 -0.018029 -1.491878 10 1 0 1.158616 1.322833 1.220677 11 1 0 1.249860 2.113349 -0.406969 12 1 0 -1.066375 1.203374 1.284854 13 1 0 -1.230878 -2.137285 -0.337807 14 1 0 -1.063921 -1.270257 1.236327 15 1 0 1.108146 -1.257710 1.269201 16 1 0 1.236726 -2.128202 -0.308991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386857 3.8167523 2.4137038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5426863501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601759577 A.U. after 13 cycles Convg = 0.6183D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584197 0.000539818 -0.000744837 2 6 0.001749282 -0.001082333 -0.007571322 3 6 -0.002028876 0.002776698 0.001911425 4 6 0.007879811 -0.003415944 -0.003948417 5 6 -0.010550809 0.006417307 0.006436908 6 6 -0.000496191 -0.006917047 0.006567155 7 1 0.002539676 -0.001190443 -0.000030041 8 1 -0.002402740 -0.000141181 0.000038768 9 1 0.001777640 -0.000250293 -0.001838403 10 1 0.001799030 0.000533435 -0.002147845 11 1 -0.000672548 0.000816956 -0.000478527 12 1 -0.000071976 0.000142941 0.000246441 13 1 0.001999838 0.001234466 0.000435286 14 1 0.001699296 0.000100054 -0.001648442 15 1 -0.001200209 0.000738625 0.000340297 16 1 -0.002605422 -0.000303059 0.002431554 ------------------------------------------------------------------- Cartesian Forces: Max 0.010550809 RMS 0.003255715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005130577 RMS 0.001529359 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 21 22 23 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 --- -0.17734 0.00080 0.01178 0.01477 0.01708 Eigenvalues --- 0.01966 0.02598 0.02764 0.03591 0.04041 Eigenvalues --- 0.04173 0.04875 0.05423 0.05757 0.05910 Eigenvalues --- 0.06197 0.06435 0.06914 0.07384 0.07654 Eigenvalues --- 0.08717 0.09401 0.09843 0.11730 0.15290 Eigenvalues --- 0.17348 0.19666 0.29018 0.32198 0.32746 Eigenvalues --- 0.34903 0.35064 0.35237 0.35517 0.35718 Eigenvalues --- 0.35881 0.35941 0.36045 0.40259 0.42626 Eigenvalues --- 0.44729 0.600281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.62710 -0.51407 -0.24250 -0.23029 0.20473 R13 D35 D17 A10 D36 1 0.19670 -0.12318 0.10946 -0.10680 -0.10513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05283 0.20473 -0.00209 -0.17734 2 R2 -0.58601 -0.51407 0.00091 0.00080 3 R3 0.00384 -0.00254 -0.00049 0.01178 4 R4 0.00276 -0.00243 0.00036 0.01477 5 R5 -0.05414 -0.24250 -0.00024 0.01708 6 R6 -0.00019 -0.01642 0.00024 0.01966 7 R7 0.57722 0.62710 -0.00021 0.02598 8 R8 -0.00436 0.00199 0.00193 0.02764 9 R9 -0.00327 0.00313 0.00094 0.03591 10 R10 -0.05355 -0.23029 -0.00077 0.04041 11 R11 -0.00328 0.00224 -0.00115 0.04173 12 R12 -0.00436 -0.00032 0.00146 0.04875 13 R13 0.05306 0.19670 -0.00033 0.05423 14 R14 -0.00020 0.00026 0.00248 0.05757 15 R15 0.00276 -0.00279 -0.00092 0.05910 16 R16 0.00384 -0.00235 0.00131 0.06197 17 A1 0.11199 0.09245 0.00127 0.06435 18 A2 -0.04196 -0.02348 0.00076 0.06914 19 A3 -0.01108 -0.03144 0.00088 0.07384 20 A4 0.03935 -0.02706 -0.00056 0.07654 21 A5 -0.00129 0.04667 -0.00092 0.08717 22 A6 -0.01903 0.00235 -0.00028 0.09401 23 A7 0.00129 0.03758 0.00196 0.09843 24 A8 -0.00844 -0.02968 0.00084 0.11730 25 A9 0.00644 -0.01710 0.00001 0.15290 26 A10 -0.10653 -0.10680 0.00333 0.17348 27 A11 0.04547 0.03346 -0.00228 0.19666 28 A12 0.01421 0.02819 0.00152 0.29018 29 A13 -0.04037 0.01025 0.00309 0.32198 30 A14 -0.00565 -0.01261 0.00037 0.32746 31 A15 0.02047 -0.00447 0.00003 0.34903 32 A16 -0.10709 -0.07951 0.00037 0.35064 33 A17 -0.00226 -0.02496 -0.00007 0.35237 34 A18 -0.04302 -0.01419 -0.00031 0.35517 35 A19 0.01450 0.02353 0.00030 0.35718 36 A20 0.03891 0.03903 0.00002 0.35881 37 A21 0.01979 -0.00661 -0.00007 0.35941 38 A22 -0.00248 0.02359 0.00055 0.36045 39 A23 0.00867 -0.01616 0.00081 0.40259 40 A24 -0.00685 -0.01195 -0.00542 0.42626 41 A25 0.11244 0.09303 0.00102 0.44729 42 A26 -0.00118 0.00436 0.01067 0.60028 43 A27 0.04294 -0.00378 0.000001000.00000 44 A28 -0.01640 -0.02457 0.000001000.00000 45 A29 -0.04199 -0.02274 0.000001000.00000 46 A30 -0.02177 -0.00188 0.000001000.00000 47 D1 0.05026 0.04537 0.000001000.00000 48 D2 0.05138 0.07934 0.000001000.00000 49 D3 0.16304 0.06844 0.000001000.00000 50 D4 0.16416 0.10242 0.000001000.00000 51 D5 -0.00948 -0.05327 0.000001000.00000 52 D6 -0.00836 -0.01930 0.000001000.00000 53 D7 -0.00141 -0.00191 0.000001000.00000 54 D8 -0.00561 0.00457 0.000001000.00000 55 D9 0.01026 0.00605 0.000001000.00000 56 D10 -0.01265 0.00043 0.000001000.00000 57 D11 -0.01685 0.00691 0.000001000.00000 58 D12 -0.00098 0.00838 0.000001000.00000 59 D13 0.00321 -0.00831 0.000001000.00000 60 D14 -0.00099 -0.00183 0.000001000.00000 61 D15 0.01488 -0.00035 0.000001000.00000 62 D16 0.06217 0.05963 0.000001000.00000 63 D17 0.17018 0.10946 0.000001000.00000 64 D18 -0.00063 -0.00686 0.000001000.00000 65 D19 0.05823 0.02331 0.000001000.00000 66 D20 0.16623 0.07314 0.000001000.00000 67 D21 -0.00457 -0.04317 0.000001000.00000 68 D22 0.00320 0.00009 0.000001000.00000 69 D23 -0.00308 0.00215 0.000001000.00000 70 D24 0.01090 -0.01131 0.000001000.00000 71 D25 -0.00990 -0.00335 0.000001000.00000 72 D26 -0.01618 -0.00128 0.000001000.00000 73 D27 -0.00220 -0.01475 0.000001000.00000 74 D28 0.00594 -0.00965 0.000001000.00000 75 D29 -0.00034 -0.00759 0.000001000.00000 76 D30 0.01364 -0.02105 0.000001000.00000 77 D31 -0.06177 -0.06792 0.000001000.00000 78 D32 -0.05830 -0.04987 0.000001000.00000 79 D33 0.00224 0.00328 0.000001000.00000 80 D34 0.00570 0.02133 0.000001000.00000 81 D35 -0.17098 -0.12318 0.000001000.00000 82 D36 -0.16752 -0.10513 0.000001000.00000 83 D37 -0.05296 -0.02054 0.000001000.00000 84 D38 0.00903 0.03359 0.000001000.00000 85 D39 -0.16179 -0.06781 0.000001000.00000 86 D40 -0.05358 -0.03930 0.000001000.00000 87 D41 0.00840 0.01482 0.000001000.00000 88 D42 -0.16241 -0.08657 0.000001000.00000 RFO step: Lambda0=2.467345968D-05 Lambda=-1.31090696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05573900 RMS(Int)= 0.00150910 Iteration 2 RMS(Cart)= 0.00170867 RMS(Int)= 0.00051303 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00051303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60261 -0.00163 0.00000 0.00785 0.00793 2.61054 R2 4.05890 0.00513 0.00000 0.01325 0.01337 4.07227 R3 2.02868 -0.00014 0.00000 -0.00079 -0.00079 2.02789 R4 2.03065 -0.00011 0.00000 -0.00112 -0.00112 2.02953 R5 2.62907 -0.00390 0.00000 -0.02044 -0.02037 2.60870 R6 2.03698 -0.00189 0.00000 -0.00495 -0.00495 2.03203 R7 3.97828 0.00313 0.00000 0.04685 0.04674 4.02502 R8 2.02879 -0.00001 0.00000 -0.00048 -0.00048 2.02831 R9 2.03009 0.00014 0.00000 -0.00154 -0.00154 2.02855 R10 2.60555 0.00366 0.00000 0.02436 0.02423 2.62978 R11 2.02817 0.00064 0.00000 0.00118 0.00118 2.02936 R12 2.02896 0.00012 0.00000 0.00148 0.00148 2.03044 R13 2.61118 -0.00467 0.00000 -0.01622 -0.01625 2.59493 R14 2.03452 -0.00046 0.00000 0.00416 0.00416 2.03867 R15 2.02943 0.00017 0.00000 -0.00092 -0.00092 2.02850 R16 2.02933 0.00013 0.00000 0.00000 0.00000 2.02933 A1 1.79411 0.00071 0.00000 0.00681 0.00571 1.79982 A2 2.12338 -0.00113 0.00000 -0.02265 -0.02277 2.10062 A3 2.06533 -0.00016 0.00000 -0.01497 -0.01531 2.05002 A4 1.73588 0.00097 0.00000 0.02848 0.02919 1.76507 A5 1.58734 -0.00050 0.00000 0.01515 0.01560 1.60294 A6 1.99650 0.00076 0.00000 0.01531 0.01446 2.01095 A7 2.09375 0.00164 0.00000 0.00134 0.00026 2.09401 A8 2.07269 -0.00132 0.00000 0.00316 0.00327 2.07597 A9 2.06782 -0.00067 0.00000 0.00667 0.00688 2.07470 A10 1.82197 0.00033 0.00000 -0.02286 -0.02414 1.79783 A11 2.11024 -0.00171 0.00000 0.00130 0.00117 2.11140 A12 2.05751 0.00010 0.00000 0.01257 0.01230 2.06981 A13 1.76129 0.00144 0.00000 -0.00838 -0.00769 1.75360 A14 1.57694 0.00077 0.00000 -0.00632 -0.00600 1.57094 A15 1.99568 0.00041 0.00000 0.00632 0.00604 2.00172 A16 1.77944 0.00135 0.00000 0.01468 0.01319 1.79263 A17 1.62723 -0.00094 0.00000 -0.01882 -0.01840 1.60883 A18 1.71968 0.00265 0.00000 0.04475 0.04610 1.76578 A19 2.08591 -0.00058 0.00000 0.00704 0.00711 2.09302 A20 2.09681 -0.00134 0.00000 -0.03563 -0.03608 2.06073 A21 2.00058 0.00049 0.00000 0.01024 0.01002 2.01060 A22 2.12926 0.00065 0.00000 -0.00606 -0.00658 2.12268 A23 2.05866 -0.00155 0.00000 -0.01586 -0.01563 2.04303 A24 2.04791 0.00027 0.00000 0.02213 0.02231 2.07022 A25 1.77708 0.00064 0.00000 -0.00046 -0.00163 1.77544 A26 1.62818 -0.00327 0.00000 -0.04099 -0.04060 1.58758 A27 1.76233 0.00104 0.00000 -0.03347 -0.03260 1.72973 A28 2.08207 0.00125 0.00000 0.01504 0.01448 2.09655 A29 2.07430 -0.00041 0.00000 0.02503 0.02453 2.09883 A30 2.00768 -0.00006 0.00000 -0.00314 -0.00499 2.00270 D1 1.16395 -0.00098 0.00000 -0.01306 -0.01327 1.15068 D2 -1.64184 0.00032 0.00000 -0.05141 -0.05132 -1.69316 D3 3.07957 0.00025 0.00000 0.01744 0.01688 3.09645 D4 0.27378 0.00155 0.00000 -0.02091 -0.02116 0.25262 D5 -0.54906 -0.00076 0.00000 -0.03023 -0.03005 -0.57911 D6 2.92833 0.00054 0.00000 -0.06858 -0.06809 2.86024 D7 -0.05938 0.00073 0.00000 0.08267 0.08294 0.02356 D8 -2.16854 0.00021 0.00000 0.07853 0.07899 -2.08955 D9 2.08507 0.00090 0.00000 0.09714 0.09694 2.18201 D10 -2.25322 0.00130 0.00000 0.09348 0.09369 -2.15953 D11 1.92081 0.00078 0.00000 0.08933 0.08974 2.01055 D12 -0.10877 0.00148 0.00000 0.10794 0.10769 -0.00108 D13 2.02411 0.00053 0.00000 0.07226 0.07226 2.09637 D14 -0.08505 0.00001 0.00000 0.06811 0.06830 -0.01674 D15 -2.11462 0.00071 0.00000 0.08673 0.08625 -2.02837 D16 -1.13008 0.00145 0.00000 -0.05656 -0.05591 -1.18600 D17 -3.09224 0.00025 0.00000 -0.02931 -0.02883 -3.12107 D18 0.58417 0.00258 0.00000 -0.07287 -0.07295 0.51122 D19 1.67664 0.00003 0.00000 -0.01898 -0.01858 1.65806 D20 -0.28552 -0.00117 0.00000 0.00827 0.00850 -0.27702 D21 -2.89230 0.00116 0.00000 -0.03529 -0.03562 -2.92792 D22 -0.03887 0.00056 0.00000 0.09181 0.09188 0.05301 D23 2.07447 -0.00004 0.00000 0.09668 0.09652 2.17100 D24 -2.19289 0.00063 0.00000 0.10949 0.10912 -2.08377 D25 2.16242 -0.00055 0.00000 0.07968 0.07995 2.24237 D26 -2.00742 -0.00115 0.00000 0.08455 0.08460 -1.92282 D27 0.00840 -0.00047 0.00000 0.09736 0.09720 0.10560 D28 -2.11542 0.00018 0.00000 0.08398 0.08416 -2.03126 D29 -0.00207 -0.00042 0.00000 0.08885 0.08881 0.08674 D30 2.01375 0.00025 0.00000 0.10166 0.10141 2.11515 D31 1.19546 -0.00276 0.00000 -0.04821 -0.04858 1.14689 D32 -1.61159 -0.00063 0.00000 -0.05307 -0.05305 -1.66464 D33 -0.56253 -0.00229 0.00000 -0.03707 -0.03706 -0.59959 D34 2.91360 -0.00016 0.00000 -0.04193 -0.04153 2.87207 D35 3.06912 0.00085 0.00000 0.00213 0.00121 3.07032 D36 0.26206 0.00299 0.00000 -0.00274 -0.00327 0.25879 D37 -1.14666 0.00334 0.00000 -0.02755 -0.02705 -1.17371 D38 0.60979 0.00024 0.00000 -0.07182 -0.07200 0.53779 D39 -3.06152 0.00182 0.00000 0.00297 0.00373 -3.05779 D40 1.66235 0.00089 0.00000 -0.02958 -0.02949 1.63286 D41 -2.86439 -0.00221 0.00000 -0.07385 -0.07444 -2.93883 D42 -0.25251 -0.00063 0.00000 0.00094 0.00129 -0.25122 Item Value Threshold Converged? Maximum Force 0.005131 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.179321 0.001800 NO RMS Displacement 0.055669 0.001200 NO Predicted change in Energy=-7.841890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683321 2.712246 0.064495 2 6 0 1.417974 1.544001 0.002385 3 6 0 0.862197 0.408310 -0.551689 4 6 0 -0.661596 -0.109444 0.843540 5 6 0 -0.591522 0.925289 1.771456 6 6 0 -0.906320 2.218349 1.433043 7 1 0 1.094035 3.587017 0.531042 8 1 0 2.292408 1.445662 0.620429 9 1 0 0.002658 0.752542 2.655176 10 1 0 -1.642550 2.413236 0.676568 11 1 0 -0.771265 3.011855 2.143900 12 1 0 -0.013321 2.901999 -0.730561 13 1 0 1.411755 -0.512820 -0.591182 14 1 0 0.120780 0.521392 -1.319698 15 1 0 -1.419554 -0.096425 0.082904 16 1 0 -0.338841 -1.087061 1.151055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381438 0.000000 3 C 2.391611 1.380464 0.000000 4 C 3.221436 2.786760 2.129948 0.000000 5 C 2.780675 2.747815 2.788829 1.391621 0.000000 6 C 2.154952 2.811382 3.216062 2.413715 1.373180 7 H 1.073115 2.135025 3.366042 4.104111 3.385931 8 H 2.121900 1.075306 2.120250 3.345784 3.148445 9 H 3.318941 3.109152 3.337856 2.113356 1.078820 10 H 2.423575 3.252214 3.435419 2.711838 2.125424 11 H 2.555291 3.396093 4.088135 3.383115 2.127153 12 H 1.073979 2.104751 2.648964 3.459313 3.240646 13 H 3.370695 2.140765 1.073338 2.553414 3.415163 14 H 2.651846 2.115738 1.073464 2.385302 3.197771 15 H 3.508712 3.278574 2.421540 1.073889 2.140268 16 H 4.081686 3.365758 2.564754 1.074463 2.120919 6 7 8 9 10 6 C 0.000000 7 H 2.586171 0.000000 8 H 3.389579 2.455502 0.000000 9 H 2.113868 3.706387 3.140632 0.000000 10 H 1.073438 2.981248 4.052560 3.062598 0.000000 11 H 1.073876 2.532088 3.762980 2.442306 1.808465 12 H 2.438444 1.813044 3.043432 4.010441 2.207553 13 H 4.114638 4.262511 2.465604 3.758395 4.415628 14 H 3.392960 3.710866 3.055215 3.983341 3.267030 15 H 2.728454 4.481820 4.055321 3.059414 2.588545 16 H 3.365603 4.927936 3.690490 2.400653 3.765219 11 12 13 14 15 11 H 0.000000 12 H 2.974740 0.000000 13 H 4.966849 3.702871 0.000000 14 H 4.358286 2.456085 1.807470 0.000000 15 H 3.785418 3.410244 2.940083 2.172928 0.000000 16 H 4.239557 4.422560 2.535691 2.983788 1.813904 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 -1.070802 1.200363 0.169066 2 6 0 -1.376194 -0.005176 -0.432418 3 6 0 -1.065883 -1.191008 0.202554 4 6 0 1.063608 -1.212502 0.164040 5 6 0 1.371563 0.010653 -0.423894 6 6 0 1.083961 1.200895 0.197583 7 1 0 -1.271522 2.125145 -0.336965 8 1 0 -1.592273 -0.021270 -1.485667 9 1 0 1.548171 0.012944 -1.488157 10 1 0 1.087777 1.263820 1.269169 11 1 0 1.260392 2.131735 -0.308003 12 1 0 -1.119519 1.245336 1.240996 13 1 0 -1.278926 -2.136636 -0.258375 14 1 0 -1.046816 -1.209427 1.275691 15 1 0 1.122608 -1.324201 1.230473 16 1 0 1.252589 -2.106800 -0.400750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472626 3.7746529 2.4007137 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1788045616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601758302 A.U. after 12 cycles Convg = 0.9368D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006749124 -0.002988666 -0.002341293 2 6 0.001315514 0.008084194 -0.008281256 3 6 -0.004788381 -0.005740578 0.004754142 4 6 0.006449324 0.003218917 0.006042240 5 6 -0.009095830 -0.008252871 -0.002091670 6 6 0.003381354 0.003844765 0.001877116 7 1 0.000114981 0.000151906 0.000374401 8 1 -0.001597390 -0.000845639 0.001886046 9 1 -0.000003985 0.002259714 -0.002507654 10 1 -0.000722476 -0.001571888 0.000233504 11 1 -0.001367148 -0.000840762 0.001051838 12 1 -0.001980996 0.001436691 0.001866154 13 1 0.001428314 0.000631405 0.000130730 14 1 0.002046115 0.000733148 -0.002399469 15 1 -0.000322725 0.000780162 0.000904962 16 1 -0.001605795 -0.000900497 -0.001499791 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095830 RMS 0.003542125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005358888 RMS 0.001450194 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 23 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 --- -0.17727 0.00001 0.01239 0.01592 0.01787 Eigenvalues --- 0.01962 0.02605 0.02840 0.03610 0.04051 Eigenvalues --- 0.04210 0.04949 0.05450 0.05781 0.05918 Eigenvalues --- 0.06301 0.06470 0.06915 0.07408 0.07683 Eigenvalues --- 0.08715 0.09381 0.09904 0.11815 0.15311 Eigenvalues --- 0.17513 0.19611 0.29039 0.32207 0.32765 Eigenvalues --- 0.34903 0.35064 0.35237 0.35518 0.35719 Eigenvalues --- 0.35881 0.35942 0.36045 0.40241 0.42881 Eigenvalues --- 0.44774 0.601851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.62496 -0.51508 -0.24143 -0.23167 0.20390 R13 D35 D17 A10 D36 1 0.19773 -0.12203 0.11139 -0.10460 -0.10173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.20390 -0.00138 -0.17727 2 R2 -0.58495 -0.51508 0.00009 0.00001 3 R3 0.00390 -0.00249 -0.00028 0.01239 4 R4 0.00282 -0.00239 -0.00106 0.01592 5 R5 -0.05333 -0.24143 -0.00136 0.01787 6 R6 -0.00017 -0.01628 -0.00051 0.01962 7 R7 0.57859 0.62496 0.00027 0.02605 8 R8 -0.00430 0.00201 -0.00165 0.02840 9 R9 -0.00321 0.00322 -0.00084 0.03610 10 R10 -0.05417 -0.23167 0.00060 0.04051 11 R11 -0.00321 0.00221 0.00125 0.04210 12 R12 -0.00429 -0.00036 -0.00153 0.04949 13 R13 0.05315 0.19773 0.00105 0.05450 14 R14 -0.00013 0.00016 -0.00122 0.05781 15 R15 0.00281 -0.00272 0.00083 0.05918 16 R16 0.00390 -0.00236 -0.00212 0.06301 17 A1 0.11182 0.09210 0.00197 0.06470 18 A2 -0.04425 -0.02388 -0.00063 0.06915 19 A3 -0.01541 -0.03421 0.00117 0.07408 20 A4 0.04049 -0.02769 0.00146 0.07683 21 A5 0.00176 0.04856 0.00023 0.08715 22 A6 -0.02156 -0.00025 0.00063 0.09381 23 A7 -0.00252 0.03398 0.00173 0.09904 24 A8 -0.00685 -0.02796 -0.00135 0.11815 25 A9 0.00897 -0.01458 -0.00080 0.15311 26 A10 -0.10654 -0.10460 -0.00203 0.17513 27 A11 0.04293 0.03169 -0.00009 0.19611 28 A12 0.01116 0.02496 -0.00112 0.29039 29 A13 -0.04082 0.01063 0.00214 0.32207 30 A14 -0.00433 -0.01194 0.00192 0.32765 31 A15 0.01903 -0.00565 -0.00015 0.34903 32 A16 -0.10831 -0.08063 -0.00024 0.35064 33 A17 -0.00205 -0.02389 0.00010 0.35237 34 A18 -0.04450 -0.01747 0.00025 0.35518 35 A19 0.01606 0.02479 -0.00038 0.35719 36 A20 0.04264 0.04263 0.00017 0.35881 37 A21 0.02143 -0.00526 0.00017 0.35942 38 A22 0.00164 0.02813 -0.00014 0.36045 39 A23 0.00636 -0.01834 0.00061 0.40241 40 A24 -0.00850 -0.01484 0.00614 0.42881 41 A25 0.11169 0.09472 0.00261 0.44774 42 A26 -0.00305 0.00386 0.00958 0.60185 43 A27 0.04156 -0.00364 0.000001000.00000 44 A28 -0.00996 -0.02056 0.000001000.00000 45 A29 -0.03907 -0.02232 0.000001000.00000 46 A30 -0.01797 0.00009 0.000001000.00000 47 D1 0.05320 0.04667 0.000001000.00000 48 D2 0.05317 0.08151 0.000001000.00000 49 D3 0.16336 0.06686 0.000001000.00000 50 D4 0.16332 0.10171 0.000001000.00000 51 D5 -0.00696 -0.05119 0.000001000.00000 52 D6 -0.00700 -0.01635 0.000001000.00000 53 D7 0.00254 -0.00252 0.000001000.00000 54 D8 -0.00257 0.00402 0.000001000.00000 55 D9 0.01236 0.00356 0.000001000.00000 56 D10 -0.01095 -0.00168 0.000001000.00000 57 D11 -0.01606 0.00486 0.000001000.00000 58 D12 -0.00114 0.00440 0.000001000.00000 59 D13 0.00542 -0.00916 0.000001000.00000 60 D14 0.00031 -0.00262 0.000001000.00000 61 D15 0.01524 -0.00308 0.000001000.00000 62 D16 0.06056 0.06345 0.000001000.00000 63 D17 0.16937 0.11139 0.000001000.00000 64 D18 -0.00284 -0.00362 0.000001000.00000 65 D19 0.05792 0.02636 0.000001000.00000 66 D20 0.16673 0.07430 0.000001000.00000 67 D21 -0.00548 -0.04071 0.000001000.00000 68 D22 0.00013 -0.00662 0.000001000.00000 69 D23 -0.00345 -0.00235 0.000001000.00000 70 D24 0.01189 -0.01591 0.000001000.00000 71 D25 -0.01136 -0.00834 0.000001000.00000 72 D26 -0.01494 -0.00407 0.000001000.00000 73 D27 0.00040 -0.01763 0.000001000.00000 74 D28 0.00364 -0.01563 0.000001000.00000 75 D29 0.00006 -0.01136 0.000001000.00000 76 D30 0.01540 -0.02492 0.000001000.00000 77 D31 -0.06232 -0.06691 0.000001000.00000 78 D32 -0.05902 -0.04661 0.000001000.00000 79 D33 0.00247 0.00391 0.000001000.00000 80 D34 0.00577 0.02421 0.000001000.00000 81 D35 -0.16829 -0.12203 0.000001000.00000 82 D36 -0.16499 -0.10173 0.000001000.00000 83 D37 -0.05259 -0.01798 0.000001000.00000 84 D38 0.00961 0.03891 0.000001000.00000 85 D39 -0.16368 -0.06887 0.000001000.00000 86 D40 -0.05319 -0.03906 0.000001000.00000 87 D41 0.00901 0.01784 0.000001000.00000 88 D42 -0.16428 -0.08995 0.000001000.00000 RFO step: Lambda0=1.070759245D-05 Lambda=-9.98347899D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01384459 RMS(Int)= 0.00034348 Iteration 2 RMS(Cart)= 0.00027495 RMS(Int)= 0.00024322 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00272 0.00000 -0.00140 -0.00139 2.60914 R2 4.07227 0.00438 0.00000 -0.02245 -0.02251 4.04976 R3 2.02789 0.00033 0.00000 0.00147 0.00147 2.02936 R4 2.02953 0.00016 0.00000 0.00054 0.00054 2.03006 R5 2.60870 0.00270 0.00000 0.00945 0.00951 2.61821 R6 2.03203 -0.00014 0.00000 -0.00083 -0.00083 2.03121 R7 4.02502 0.00097 0.00000 -0.02364 -0.02358 4.00144 R8 2.02831 0.00018 0.00000 0.00071 0.00071 2.02902 R9 2.02855 0.00038 0.00000 0.00249 0.00249 2.03104 R10 2.62978 -0.00536 0.00000 -0.01777 -0.01780 2.61198 R11 2.02936 -0.00040 0.00000 -0.00077 -0.00077 2.02859 R12 2.03044 -0.00009 0.00000 -0.00083 -0.00083 2.02961 R13 2.59493 0.00109 0.00000 0.01382 0.01378 2.60872 R14 2.03867 -0.00242 0.00000 -0.00120 -0.00120 2.03747 R15 2.02850 0.00005 0.00000 0.00148 0.00148 2.02998 R16 2.02933 -0.00010 0.00000 -0.00022 -0.00022 2.02911 A1 1.79982 -0.00075 0.00000 0.00568 0.00558 1.80540 A2 2.10062 -0.00036 0.00000 0.00531 0.00533 2.10595 A3 2.05002 0.00180 0.00000 0.01659 0.01655 2.06657 A4 1.76507 0.00102 0.00000 -0.01091 -0.01085 1.75423 A5 1.60294 -0.00212 0.00000 -0.01409 -0.01411 1.58883 A6 2.01095 -0.00050 0.00000 -0.01263 -0.01284 1.99812 A7 2.09401 0.00264 0.00000 -0.00010 -0.00030 2.09371 A8 2.07597 -0.00140 0.00000 -0.00534 -0.00543 2.07053 A9 2.07470 -0.00176 0.00000 -0.00250 -0.00262 2.07208 A10 1.79783 0.00035 0.00000 0.01072 0.01076 1.80859 A11 2.11140 -0.00031 0.00000 -0.00036 -0.00054 2.11087 A12 2.06981 -0.00116 0.00000 -0.01505 -0.01530 2.05451 A13 1.75360 0.00052 0.00000 0.00558 0.00555 1.75915 A14 1.57094 0.00181 0.00000 0.01742 0.01756 1.58850 A15 2.00172 0.00024 0.00000 -0.00060 -0.00083 2.00089 A16 1.79263 0.00076 0.00000 0.00166 0.00155 1.79417 A17 1.60883 -0.00060 0.00000 -0.00676 -0.00670 1.60213 A18 1.76578 0.00054 0.00000 -0.01149 -0.01147 1.75431 A19 2.09302 -0.00077 0.00000 0.00302 0.00301 2.09604 A20 2.06073 0.00072 0.00000 0.01467 0.01466 2.07538 A21 2.01060 -0.00038 0.00000 -0.01012 -0.01025 2.00035 A22 2.12268 0.00315 0.00000 0.00779 0.00762 2.13030 A23 2.04303 -0.00017 0.00000 0.00552 0.00530 2.04833 A24 2.07022 -0.00338 0.00000 -0.02254 -0.02258 2.04764 A25 1.77544 0.00044 0.00000 0.00479 0.00490 1.78034 A26 1.58758 -0.00002 0.00000 0.03812 0.03823 1.62581 A27 1.72973 0.00150 0.00000 0.03100 0.03124 1.76097 A28 2.09655 -0.00085 0.00000 -0.02069 -0.02143 2.07513 A29 2.09883 -0.00053 0.00000 -0.01716 -0.01786 2.08097 A30 2.00270 0.00055 0.00000 0.00674 0.00510 2.00780 D1 1.15068 -0.00243 0.00000 -0.02590 -0.02594 1.12473 D2 -1.69316 -0.00019 0.00000 0.00444 0.00437 -1.68880 D3 3.09645 -0.00187 0.00000 -0.03294 -0.03296 3.06349 D4 0.25262 0.00038 0.00000 -0.00260 -0.00265 0.24996 D5 -0.57911 -0.00010 0.00000 -0.01790 -0.01787 -0.59698 D6 2.86024 0.00214 0.00000 0.01244 0.01244 2.87268 D7 0.02356 -0.00062 0.00000 0.00963 0.00970 0.03326 D8 -2.08955 0.00019 0.00000 0.02066 0.02091 -2.06864 D9 2.18201 -0.00050 0.00000 0.00383 0.00363 2.18564 D10 -2.15953 -0.00035 0.00000 0.00609 0.00618 -2.15335 D11 2.01055 0.00046 0.00000 0.01712 0.01739 2.02794 D12 -0.00108 -0.00024 0.00000 0.00029 0.00011 -0.00096 D13 2.09637 0.00052 0.00000 0.02382 0.02380 2.12017 D14 -0.01674 0.00134 0.00000 0.03485 0.03501 0.01827 D15 -2.02837 0.00064 0.00000 0.01802 0.01773 -2.01064 D16 -1.18600 0.00113 0.00000 0.00732 0.00735 -1.17865 D17 -3.12107 0.00037 0.00000 -0.00737 -0.00733 -3.12840 D18 0.51122 0.00311 0.00000 0.02950 0.02939 0.54061 D19 1.65806 -0.00106 0.00000 -0.02348 -0.02346 1.63459 D20 -0.27702 -0.00181 0.00000 -0.03817 -0.03814 -0.31516 D21 -2.92792 0.00093 0.00000 -0.00129 -0.00142 -2.92934 D22 0.05301 -0.00008 0.00000 0.01432 0.01433 0.06733 D23 2.17100 -0.00092 0.00000 0.01582 0.01582 2.18682 D24 -2.08377 -0.00137 0.00000 0.00219 0.00225 -2.08152 D25 2.24237 -0.00008 0.00000 0.02044 0.02041 2.26278 D26 -1.92282 -0.00091 0.00000 0.02194 0.02190 -1.90092 D27 0.10560 -0.00137 0.00000 0.00831 0.00834 0.11393 D28 -2.03126 0.00059 0.00000 0.02387 0.02383 -2.00743 D29 0.08674 -0.00025 0.00000 0.02537 0.02532 0.11206 D30 2.11515 -0.00070 0.00000 0.01174 0.01175 2.12691 D31 1.14689 -0.00225 0.00000 -0.01966 -0.01973 1.12715 D32 -1.66464 -0.00022 0.00000 0.01585 0.01601 -1.64864 D33 -0.59959 -0.00175 0.00000 -0.01358 -0.01365 -0.61324 D34 2.87207 0.00029 0.00000 0.02193 0.02209 2.89416 D35 3.07032 -0.00078 0.00000 -0.02613 -0.02627 3.04405 D36 0.25879 0.00125 0.00000 0.00937 0.00947 0.26826 D37 -1.17371 0.00163 0.00000 0.00239 0.00245 -1.17126 D38 0.53779 0.00163 0.00000 0.04475 0.04435 0.58214 D39 -3.05779 -0.00030 0.00000 -0.03192 -0.03167 -3.08946 D40 1.63286 0.00017 0.00000 -0.02843 -0.02819 1.60467 D41 -2.93883 0.00017 0.00000 0.01393 0.01371 -2.92512 D42 -0.25122 -0.00176 0.00000 -0.06274 -0.06231 -0.31353 Item Value Threshold Converged? Maximum Force 0.005359 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.049043 0.001800 NO RMS Displacement 0.013831 0.001200 NO Predicted change in Energy=-5.090241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694236 2.711606 0.065853 2 6 0 1.422592 1.540727 -0.003941 3 6 0 0.850018 0.400870 -0.544755 4 6 0 -0.657656 -0.110476 0.851356 5 6 0 -0.595317 0.926646 1.762934 6 6 0 -0.899132 2.227472 1.414711 7 1 0 1.100596 3.581504 0.546886 8 1 0 2.290352 1.435863 0.621629 9 1 0 0.012148 0.778494 2.641295 10 1 0 -1.658087 2.403080 0.675052 11 1 0 -0.789052 3.005521 2.146476 12 1 0 -0.008308 2.923962 -0.718606 13 1 0 1.397832 -0.521168 -0.595801 14 1 0 0.115971 0.529483 -1.319216 15 1 0 -1.411949 -0.111150 0.087546 16 1 0 -0.324083 -1.086284 1.151442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380700 0.000000 3 C 2.395123 1.385495 0.000000 4 C 3.226264 2.790239 2.117470 0.000000 5 C 2.780129 2.751526 2.773240 1.382202 0.000000 6 C 2.143042 2.806170 3.199298 2.416957 1.380475 7 H 1.073892 2.138191 3.372077 4.100594 3.376857 8 H 2.117544 1.074868 2.122787 3.336869 3.144673 9 H 3.291667 3.093158 3.315953 2.107792 1.078184 10 H 2.449437 3.270362 3.433273 2.711072 2.119629 11 H 2.572066 3.414862 4.088213 3.376987 2.122819 12 H 1.074262 2.114606 2.670757 3.477679 3.239119 13 H 3.373968 2.145302 1.073713 2.547148 3.410636 14 H 2.648484 2.111829 1.074782 2.391533 3.187996 15 H 3.521994 3.282025 2.403843 1.073482 2.133268 16 H 4.079148 3.359609 2.543074 1.074022 2.121173 6 7 8 9 10 6 C 0.000000 7 H 2.566210 0.000000 8 H 3.380596 2.454563 0.000000 9 H 2.105819 3.664442 3.114707 0.000000 10 H 1.074220 3.002573 4.065530 3.048782 0.000000 11 H 1.073759 2.541892 3.777792 2.417937 1.811973 12 H 2.414479 1.806516 3.048689 3.986526 2.221570 13 H 4.107703 4.269191 2.471578 3.753403 4.416439 14 H 3.374605 3.710345 3.052268 3.969690 3.261097 15 H 2.737426 4.489941 4.047904 3.056330 2.593665 16 H 3.373569 4.917667 3.671131 2.410417 3.765923 11 12 13 14 15 11 H 0.000000 12 H 2.970675 0.000000 13 H 4.973940 3.723067 0.000000 14 H 4.354407 2.471782 1.808414 0.000000 15 H 3.786930 3.439766 2.920607 2.173460 0.000000 16 H 4.236645 4.436087 2.517382 2.984712 1.807267 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 -1.102618 1.174923 0.162483 2 6 0 -1.381852 -0.042056 -0.426857 3 6 0 -1.020161 -1.218314 0.209690 4 6 0 1.096294 -1.185897 0.152677 5 6 0 1.368381 0.042062 -0.420533 6 6 0 1.039369 1.229904 0.201155 7 1 0 -1.312889 2.093717 -0.352152 8 1 0 -1.590017 -0.068149 -1.481052 9 1 0 1.521715 0.067818 -1.487447 10 1 0 1.077753 1.282617 1.273393 11 1 0 1.227801 2.157148 -0.306458 12 1 0 -1.143148 1.245276 1.233672 13 1 0 -1.218792 -2.172959 -0.239818 14 1 0 -1.010187 -1.222406 1.284418 15 1 0 1.160500 -1.309117 1.217128 16 1 0 1.290792 -2.077680 -0.413377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426964 3.7951602 2.4047012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3324735738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602164464 A.U. after 13 cycles Convg = 0.4297D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255879 0.000488585 0.000162503 2 6 -0.000493425 0.001829382 -0.007505669 3 6 -0.000516321 0.000729651 0.001807287 4 6 0.004964206 -0.001794864 -0.000488542 5 6 -0.005365369 0.001983210 0.002378047 6 6 -0.000456821 -0.004108626 0.004220673 7 1 0.001444187 -0.000644613 -0.000292857 8 1 -0.000726613 -0.000806077 0.001422577 9 1 -0.000303719 0.000192942 -0.001524070 10 1 0.000941845 0.000663415 -0.000949101 11 1 0.000089940 0.000802516 -0.000657390 12 1 -0.000700568 -0.000040418 0.000657193 13 1 0.001047384 0.000675757 0.000823294 14 1 0.001495537 -0.000522269 -0.001169462 15 1 -0.001106924 0.001216171 0.000814064 16 1 -0.001569218 -0.000664759 0.000301452 ------------------------------------------------------------------- Cartesian Forces: Max 0.007505669 RMS 0.002000851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002968584 RMS 0.000923633 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 25 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 --- -0.17693 0.00153 0.01096 0.01512 0.01691 Eigenvalues --- 0.01959 0.02617 0.03225 0.03658 0.04085 Eigenvalues --- 0.04266 0.04963 0.05535 0.05848 0.06008 Eigenvalues --- 0.06346 0.06586 0.06918 0.07395 0.07654 Eigenvalues --- 0.08717 0.09381 0.09976 0.11750 0.15291 Eigenvalues --- 0.17499 0.19602 0.29030 0.32151 0.32771 Eigenvalues --- 0.34903 0.35064 0.35237 0.35517 0.35721 Eigenvalues --- 0.35884 0.35941 0.36045 0.40240 0.43078 Eigenvalues --- 0.44688 0.600041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.62864 -0.51250 -0.24249 -0.23032 0.20345 R13 D35 D17 A10 D4 1 0.19642 -0.11983 0.11305 -0.10570 0.10328 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05305 0.20345 -0.00060 -0.17693 2 R2 -0.58489 -0.51250 0.00012 0.00153 3 R3 0.00393 -0.00263 0.00079 0.01096 4 R4 0.00285 -0.00242 0.00034 0.01512 5 R5 -0.05304 -0.24249 0.00037 0.01691 6 R6 -0.00015 -0.01575 -0.00022 0.01959 7 R7 0.57927 0.62864 -0.00016 0.02617 8 R8 -0.00427 0.00192 0.00086 0.03225 9 R9 -0.00317 0.00295 -0.00038 0.03658 10 R10 -0.05422 -0.23032 -0.00038 0.04085 11 R11 -0.00318 0.00230 -0.00037 0.04266 12 R12 -0.00427 -0.00025 0.00004 0.04963 13 R13 0.05306 0.19642 -0.00049 0.05535 14 R14 -0.00012 -0.00025 0.00043 0.05848 15 R15 0.00285 -0.00283 -0.00087 0.06008 16 R16 0.00393 -0.00232 0.00030 0.06346 17 A1 0.11089 0.09001 -0.00071 0.06586 18 A2 -0.04272 -0.02344 0.00027 0.06918 19 A3 -0.01456 -0.03470 0.00004 0.07395 20 A4 0.04025 -0.02594 0.00046 0.07654 21 A5 0.00064 0.04847 -0.00010 0.08717 22 A6 -0.02030 0.00174 0.00003 0.09381 23 A7 -0.00378 0.03357 0.00077 0.09976 24 A8 -0.00588 -0.02746 0.00058 0.11750 25 A9 0.00923 -0.01500 0.00016 0.15291 26 A10 -0.10733 -0.10570 0.00050 0.17499 27 A11 0.04553 0.03330 -0.00099 0.19602 28 A12 0.01302 0.02821 0.00049 0.29030 29 A13 -0.04108 0.00969 0.00189 0.32151 30 A14 -0.00442 -0.01405 0.00206 0.32771 31 A15 0.02068 -0.00473 0.00013 0.34903 32 A16 -0.10844 -0.08015 -0.00018 0.35064 33 A17 -0.00116 -0.02261 -0.00001 0.35237 34 A18 -0.04356 -0.01626 0.00004 0.35517 35 A19 0.01555 0.02345 0.00020 0.35721 36 A20 0.04142 0.04081 -0.00029 0.35884 37 A21 0.02035 -0.00523 0.00008 0.35941 38 A22 0.00297 0.02879 0.00006 0.36045 39 A23 0.00541 -0.01966 0.00035 0.40240 40 A24 -0.00888 -0.01372 -0.00184 0.43078 41 A25 0.11186 0.09491 0.00147 0.44688 42 A26 -0.00123 0.00041 0.00738 0.60004 43 A27 0.04368 -0.00532 0.000001000.00000 44 A28 -0.01447 -0.02137 0.000001000.00000 45 A29 -0.04411 -0.02381 0.000001000.00000 46 A30 -0.02170 -0.00223 0.000001000.00000 47 D1 0.05344 0.04869 0.000001000.00000 48 D2 0.05315 0.08182 0.000001000.00000 49 D3 0.16410 0.07014 0.000001000.00000 50 D4 0.16381 0.10328 0.000001000.00000 51 D5 -0.00729 -0.04989 0.000001000.00000 52 D6 -0.00758 -0.01675 0.000001000.00000 53 D7 0.00329 -0.00416 0.000001000.00000 54 D8 -0.00244 0.00003 0.000001000.00000 55 D9 0.01338 0.00306 0.000001000.00000 56 D10 -0.01066 -0.00301 0.000001000.00000 57 D11 -0.01638 0.00118 0.000001000.00000 58 D12 -0.00056 0.00421 0.000001000.00000 59 D13 0.00566 -0.01235 0.000001000.00000 60 D14 -0.00006 -0.00817 0.000001000.00000 61 D15 0.01576 -0.00514 0.000001000.00000 62 D16 0.05917 0.06356 0.000001000.00000 63 D17 0.16814 0.11305 0.000001000.00000 64 D18 -0.00271 -0.00379 0.000001000.00000 65 D19 0.05664 0.02809 0.000001000.00000 66 D20 0.16562 0.07757 0.000001000.00000 67 D21 -0.00523 -0.03927 0.000001000.00000 68 D22 -0.00061 -0.01014 0.000001000.00000 69 D23 -0.00381 -0.00627 0.000001000.00000 70 D24 0.01142 -0.01860 0.000001000.00000 71 D25 -0.01208 -0.01234 0.000001000.00000 72 D26 -0.01527 -0.00847 0.000001000.00000 73 D27 -0.00004 -0.02080 0.000001000.00000 74 D28 0.00362 -0.01919 0.000001000.00000 75 D29 0.00042 -0.01532 0.000001000.00000 76 D30 0.01565 -0.02766 0.000001000.00000 77 D31 -0.06109 -0.06429 0.000001000.00000 78 D32 -0.05772 -0.04671 0.000001000.00000 79 D33 0.00316 0.00540 0.000001000.00000 80 D34 0.00653 0.02297 0.000001000.00000 81 D35 -0.16872 -0.11983 0.000001000.00000 82 D36 -0.16536 -0.10226 0.000001000.00000 83 D37 -0.05273 -0.01617 0.000001000.00000 84 D38 0.00838 0.03451 0.000001000.00000 85 D39 -0.16245 -0.06324 0.000001000.00000 86 D40 -0.05326 -0.03492 0.000001000.00000 87 D41 0.00785 0.01577 0.000001000.00000 88 D42 -0.16298 -0.08199 0.000001000.00000 RFO step: Lambda0=2.041648769D-06 Lambda=-2.93990883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00941722 RMS(Int)= 0.00010830 Iteration 2 RMS(Cart)= 0.00010443 RMS(Int)= 0.00005046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60914 -0.00102 0.00000 0.00285 0.00282 2.61197 R2 4.04976 0.00297 0.00000 -0.02414 -0.02414 4.02562 R3 2.02936 -0.00011 0.00000 0.00014 0.00014 2.02950 R4 2.03006 -0.00003 0.00000 0.00020 0.00020 2.03026 R5 2.61821 -0.00178 0.00000 -0.00415 -0.00419 2.61402 R6 2.03121 0.00032 0.00000 0.00409 0.00409 2.03530 R7 4.00144 0.00211 0.00000 -0.01896 -0.01896 3.98248 R8 2.02902 -0.00009 0.00000 -0.00024 -0.00024 2.02878 R9 2.03104 -0.00024 0.00000 -0.00069 -0.00069 2.03036 R10 2.61198 0.00099 0.00000 0.00782 0.00786 2.61985 R11 2.02859 0.00020 0.00000 0.00098 0.00098 2.02957 R12 2.02961 0.00020 0.00000 0.00068 0.00068 2.03029 R13 2.60872 -0.00212 0.00000 -0.00207 -0.00204 2.60668 R14 2.03747 -0.00144 0.00000 -0.00016 -0.00016 2.03731 R15 2.02998 0.00010 0.00000 0.00064 0.00064 2.03062 R16 2.02911 0.00014 0.00000 0.00051 0.00051 2.02962 A1 1.80540 -0.00003 0.00000 0.00473 0.00468 1.81008 A2 2.10595 -0.00070 0.00000 -0.01450 -0.01461 2.09134 A3 2.06657 0.00026 0.00000 0.00164 0.00158 2.06815 A4 1.75423 0.00099 0.00000 0.01627 0.01638 1.77061 A5 1.58883 -0.00076 0.00000 0.00507 0.00507 1.59391 A6 1.99812 0.00036 0.00000 0.00047 0.00031 1.99843 A7 2.09371 0.00185 0.00000 0.00628 0.00622 2.09993 A8 2.07053 -0.00095 0.00000 -0.00378 -0.00378 2.06676 A9 2.07208 -0.00123 0.00000 -0.00580 -0.00580 2.06627 A10 1.80859 0.00037 0.00000 0.00232 0.00223 1.81082 A11 2.11087 -0.00060 0.00000 -0.00067 -0.00066 2.11021 A12 2.05451 -0.00020 0.00000 0.00580 0.00580 2.06031 A13 1.75915 0.00050 0.00000 -0.00717 -0.00713 1.75202 A14 1.58850 0.00053 0.00000 0.00400 0.00400 1.59250 A15 2.00089 0.00012 0.00000 -0.00460 -0.00460 1.99629 A16 1.79417 0.00036 0.00000 0.00937 0.00942 1.80359 A17 1.60213 -0.00010 0.00000 0.00444 0.00445 1.60658 A18 1.75431 0.00135 0.00000 0.00557 0.00556 1.75987 A19 2.09604 -0.00073 0.00000 -0.00693 -0.00701 2.08903 A20 2.07538 -0.00027 0.00000 -0.00125 -0.00134 2.07404 A21 2.00035 0.00021 0.00000 -0.00162 -0.00168 1.99868 A22 2.13030 0.00119 0.00000 -0.00547 -0.00561 2.12468 A23 2.04833 -0.00093 0.00000 -0.00446 -0.00461 2.04372 A24 2.04764 -0.00060 0.00000 -0.00029 -0.00047 2.04717 A25 1.78034 0.00061 0.00000 0.00912 0.00912 1.78946 A26 1.62581 -0.00192 0.00000 -0.00295 -0.00296 1.62285 A27 1.76097 0.00011 0.00000 -0.01541 -0.01545 1.74552 A28 2.07513 0.00076 0.00000 0.00214 0.00212 2.07725 A29 2.08097 0.00000 0.00000 0.00949 0.00954 2.09051 A30 2.00780 -0.00018 0.00000 -0.00760 -0.00768 2.00012 D1 1.12473 -0.00105 0.00000 -0.01693 -0.01693 1.10781 D2 -1.68880 0.00033 0.00000 -0.00460 -0.00457 -1.69337 D3 3.06349 -0.00017 0.00000 -0.00002 -0.00011 3.06338 D4 0.24996 0.00121 0.00000 0.01231 0.01224 0.26221 D5 -0.59698 -0.00023 0.00000 -0.02621 -0.02620 -0.62318 D6 2.87268 0.00115 0.00000 -0.01389 -0.01384 2.85883 D7 0.03326 0.00023 0.00000 0.01543 0.01543 0.04869 D8 -2.06864 -0.00014 0.00000 0.01230 0.01233 -2.05631 D9 2.18564 0.00049 0.00000 0.02325 0.02321 2.20885 D10 -2.15335 0.00060 0.00000 0.02262 0.02263 -2.13072 D11 2.02794 0.00023 0.00000 0.01950 0.01952 2.04746 D12 -0.00096 0.00086 0.00000 0.03045 0.03041 0.02944 D13 2.12017 0.00029 0.00000 0.01932 0.01930 2.13947 D14 0.01827 -0.00008 0.00000 0.01619 0.01620 0.03446 D15 -2.01064 0.00055 0.00000 0.02714 0.02708 -1.98356 D16 -1.17865 0.00124 0.00000 0.00942 0.00944 -1.16921 D17 -3.12840 0.00063 0.00000 0.01713 0.01715 -3.11125 D18 0.54061 0.00201 0.00000 0.01731 0.01732 0.55793 D19 1.63459 -0.00009 0.00000 -0.00254 -0.00254 1.63206 D20 -0.31516 -0.00070 0.00000 0.00517 0.00518 -0.30998 D21 -2.92934 0.00068 0.00000 0.00535 0.00535 -2.92399 D22 0.06733 -0.00009 0.00000 0.00527 0.00528 0.07261 D23 2.18682 -0.00081 0.00000 0.00097 0.00098 2.18780 D24 -2.08152 -0.00045 0.00000 0.00097 0.00096 -2.08055 D25 2.26278 -0.00039 0.00000 0.00235 0.00236 2.26514 D26 -1.90092 -0.00111 0.00000 -0.00195 -0.00194 -1.90286 D27 0.11393 -0.00075 0.00000 -0.00194 -0.00196 0.11198 D28 -2.00743 -0.00009 0.00000 -0.00227 -0.00227 -2.00970 D29 0.11206 -0.00082 0.00000 -0.00657 -0.00657 0.10549 D30 2.12691 -0.00046 0.00000 -0.00657 -0.00658 2.12032 D31 1.12715 -0.00165 0.00000 -0.01865 -0.01865 1.10850 D32 -1.64864 -0.00045 0.00000 0.01299 0.01293 -1.63571 D33 -0.61324 -0.00151 0.00000 -0.02758 -0.02752 -0.64076 D34 2.89416 -0.00031 0.00000 0.00407 0.00406 2.89821 D35 3.04405 0.00013 0.00000 -0.00611 -0.00609 3.03796 D36 0.26826 0.00133 0.00000 0.02553 0.02549 0.29375 D37 -1.17126 0.00190 0.00000 0.00989 0.00988 -1.16138 D38 0.58214 0.00023 0.00000 0.01255 0.01255 0.59469 D39 -3.08946 0.00136 0.00000 0.01855 0.01853 -3.07093 D40 1.60467 0.00063 0.00000 -0.02256 -0.02258 1.58208 D41 -2.92512 -0.00103 0.00000 -0.01990 -0.01991 -2.94503 D42 -0.31353 0.00009 0.00000 -0.01391 -0.01393 -0.32746 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.035858 0.001800 NO RMS Displacement 0.009403 0.001200 NO Predicted change in Energy=-1.479646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687831 2.713546 0.077216 2 6 0 1.416201 1.541993 -0.008818 3 6 0 0.844530 0.402147 -0.544915 4 6 0 -0.649364 -0.112494 0.849618 5 6 0 -0.601544 0.925588 1.767279 6 6 0 -0.900174 2.224047 1.410132 7 1 0 1.113899 3.573168 0.559830 8 1 0 2.287343 1.433091 0.615083 9 1 0 0.016341 0.782296 2.639050 10 1 0 -1.654497 2.399398 0.665200 11 1 0 -0.790205 3.013873 2.129591 12 1 0 -0.008653 2.942937 -0.707997 13 1 0 1.392219 -0.520078 -0.590960 14 1 0 0.111486 0.521848 -1.321249 15 1 0 -1.409803 -0.117525 0.091209 16 1 0 -0.315447 -1.087687 1.152592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382193 0.000000 3 C 2.398784 1.383278 0.000000 4 C 3.220434 2.782229 2.107438 0.000000 5 C 2.777695 2.757856 2.776934 1.386364 0.000000 6 C 2.130266 2.800751 3.191476 2.415886 1.379394 7 H 1.073965 2.130826 3.368738 4.095996 3.377922 8 H 2.118325 1.077034 2.118998 3.326874 3.151315 9 H 3.277745 3.089976 3.311803 2.108525 1.078099 10 H 2.435347 3.258623 3.420310 2.711809 2.120237 11 H 2.546965 3.406971 4.080006 3.381174 2.127861 12 H 1.074370 2.117003 2.685168 3.488887 3.247800 13 H 3.376232 2.142803 1.073584 2.531689 3.409741 14 H 2.662972 2.113162 1.074419 2.386199 3.195376 15 H 3.523525 3.278765 2.399318 1.074001 2.133209 16 H 4.075827 3.355994 2.539032 1.074381 2.124375 6 7 8 9 10 6 C 0.000000 7 H 2.568975 0.000000 8 H 3.379050 2.441302 0.000000 9 H 2.104491 3.649213 3.110856 0.000000 10 H 1.074558 3.008796 4.058862 3.050049 0.000000 11 H 1.074030 2.530330 3.776759 2.426932 1.808044 12 H 2.407920 1.806848 3.049881 3.983932 2.211313 13 H 4.097518 4.261038 2.463871 3.744621 4.402699 14 H 3.373630 3.722076 3.051901 3.969994 3.254208 15 H 2.735368 4.495542 4.043234 3.055332 2.593114 16 H 3.372804 4.911004 3.663025 2.411737 3.767010 11 12 13 14 15 11 H 0.000000 12 H 2.944106 0.000000 13 H 4.965197 3.737460 0.000000 14 H 4.351038 2.500436 1.805328 0.000000 15 H 3.787420 3.459534 2.911826 2.172131 0.000000 16 H 4.242960 4.449926 2.505649 2.982074 1.807032 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 -1.103652 1.170458 0.156815 2 6 0 -1.381553 -0.054074 -0.420896 3 6 0 -1.007493 -1.225760 0.212103 4 6 0 1.098468 -1.179391 0.148274 5 6 0 1.374143 0.055038 -0.419347 6 6 0 1.025109 1.234725 0.204546 7 1 0 -1.332397 2.075666 -0.373916 8 1 0 -1.591044 -0.086876 -1.476850 9 1 0 1.515110 0.083755 -1.487804 10 1 0 1.055461 1.285764 1.277462 11 1 0 1.194808 2.171536 -0.292574 12 1 0 -1.155066 1.256028 1.226537 13 1 0 -1.193826 -2.181043 -0.240994 14 1 0 -0.997978 -1.238751 1.286402 15 1 0 1.171917 -1.303919 1.212499 16 1 0 1.302888 -2.068141 -0.419731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413493 3.8117201 2.4088301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4721845262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602304672 A.U. after 12 cycles Convg = 0.3211D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003680336 -0.000224926 -0.001583703 2 6 0.000915690 0.002831973 -0.004719859 3 6 -0.001715088 -0.001522927 0.001005269 4 6 0.002611085 0.000015620 0.001853376 5 6 -0.001990769 -0.000751189 -0.000354689 6 6 -0.001240389 -0.000897267 0.003258791 7 1 0.000298169 -0.000094639 0.000120179 8 1 -0.001826226 -0.000408670 0.000635249 9 1 -0.001079674 0.000167368 -0.000790848 10 1 0.000680770 -0.000078409 -0.000625979 11 1 -0.000211659 -0.000293440 0.000293108 12 1 -0.000892160 -0.000250221 0.000811945 13 1 0.001659213 0.000805733 0.000460740 14 1 0.001114350 0.000088151 -0.001223975 15 1 -0.000705673 0.000989528 0.000712552 16 1 -0.001297974 -0.000376685 0.000147845 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719859 RMS 0.001443440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003298515 RMS 0.000783690 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 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 --- -0.17669 0.00244 0.01151 0.01580 0.01714 Eigenvalues --- 0.02006 0.02613 0.03278 0.03838 0.04077 Eigenvalues --- 0.04272 0.04968 0.05562 0.05864 0.06074 Eigenvalues --- 0.06350 0.06608 0.06910 0.07391 0.07631 Eigenvalues --- 0.08714 0.09368 0.09987 0.11675 0.15274 Eigenvalues --- 0.17478 0.19553 0.29010 0.32027 0.32759 Eigenvalues --- 0.34903 0.35064 0.35236 0.35516 0.35723 Eigenvalues --- 0.35886 0.35941 0.36045 0.40227 0.43244 Eigenvalues --- 0.44573 0.591021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.63611 -0.50530 -0.24264 -0.23093 0.20269 R13 D35 D17 D36 A10 1 0.19574 -0.11667 0.10992 -0.10793 -0.10686 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.20269 -0.00058 -0.17669 2 R2 -0.58486 -0.50530 0.00002 0.00244 3 R3 0.00396 -0.00276 -0.00035 0.01151 4 R4 0.00287 -0.00250 -0.00016 0.01580 5 R5 -0.05314 -0.24264 0.00017 0.01714 6 R6 -0.00011 -0.01628 -0.00017 0.02006 7 R7 0.57990 0.63611 -0.00007 0.02613 8 R8 -0.00425 0.00190 -0.00007 0.03278 9 R9 -0.00315 0.00292 -0.00058 0.03838 10 R10 -0.05387 -0.23093 -0.00018 0.04077 11 R11 -0.00315 0.00215 -0.00010 0.04272 12 R12 -0.00424 -0.00032 0.00006 0.04968 13 R13 0.05287 0.19574 0.00025 0.05562 14 R14 -0.00010 -0.00053 -0.00017 0.05864 15 R15 0.00288 -0.00303 0.00030 0.06074 16 R16 0.00396 -0.00240 -0.00029 0.06350 17 A1 0.11080 0.08830 0.00017 0.06608 18 A2 -0.04480 -0.02195 -0.00012 0.06910 19 A3 -0.01584 -0.03673 0.00001 0.07391 20 A4 0.04167 -0.02762 0.00019 0.07631 21 A5 0.00065 0.04742 -0.00001 0.08714 22 A6 -0.02143 0.00150 0.00011 0.09368 23 A7 -0.00394 0.03246 -0.00012 0.09987 24 A8 -0.00550 -0.02632 -0.00014 0.11675 25 A9 0.00904 -0.01415 0.00034 0.15274 26 A10 -0.10797 -0.10686 0.00031 0.17478 27 A11 0.04526 0.03325 -0.00104 0.19553 28 A12 0.01326 0.02789 0.00002 0.29010 29 A13 -0.04142 0.01047 0.00152 0.32027 30 A14 -0.00305 -0.01477 0.00024 0.32759 31 A15 0.02050 -0.00376 0.00000 0.34903 32 A16 -0.10841 -0.08180 0.00004 0.35064 33 A17 -0.00147 -0.02397 0.00010 0.35236 34 A18 -0.04369 -0.01703 0.00004 0.35516 35 A19 0.01679 0.02579 -0.00010 0.35723 36 A20 0.04277 0.04109 0.00007 0.35886 37 A21 0.02122 -0.00341 -0.00007 0.35941 38 A22 0.00321 0.03019 0.00003 0.36045 39 A23 0.00498 -0.01942 0.00035 0.40227 40 A24 -0.00867 -0.01267 0.00125 0.43244 41 A25 0.11148 0.09225 0.00141 0.44573 42 A26 -0.00150 -0.00208 0.00673 0.59102 43 A27 0.04303 -0.00378 0.000001000.00000 44 A28 -0.01443 -0.02037 0.000001000.00000 45 A29 -0.04320 -0.02400 0.000001000.00000 46 A30 -0.02109 -0.00064 0.000001000.00000 47 D1 0.05378 0.05321 0.000001000.00000 48 D2 0.05336 0.08244 0.000001000.00000 49 D3 0.16335 0.07102 0.000001000.00000 50 D4 0.16293 0.10026 0.000001000.00000 51 D5 -0.00698 -0.04278 0.000001000.00000 52 D6 -0.00740 -0.01354 0.000001000.00000 53 D7 0.00378 -0.00836 0.000001000.00000 54 D8 -0.00215 -0.00424 0.000001000.00000 55 D9 0.01367 -0.00259 0.000001000.00000 56 D10 -0.01093 -0.00868 0.000001000.00000 57 D11 -0.01686 -0.00456 0.000001000.00000 58 D12 -0.00104 -0.00291 0.000001000.00000 59 D13 0.00588 -0.01801 0.000001000.00000 60 D14 -0.00005 -0.01390 0.000001000.00000 61 D15 0.01577 -0.01224 0.000001000.00000 62 D16 0.05812 0.06084 0.000001000.00000 63 D17 0.16778 0.10992 0.000001000.00000 64 D18 -0.00348 -0.00910 0.000001000.00000 65 D19 0.05575 0.02928 0.000001000.00000 66 D20 0.16542 0.07836 0.000001000.00000 67 D21 -0.00584 -0.04066 0.000001000.00000 68 D22 -0.00132 -0.01294 0.000001000.00000 69 D23 -0.00432 -0.00834 0.000001000.00000 70 D24 0.01142 -0.01955 0.000001000.00000 71 D25 -0.01250 -0.01450 0.000001000.00000 72 D26 -0.01550 -0.00990 0.000001000.00000 73 D27 0.00024 -0.02111 0.000001000.00000 74 D28 0.00327 -0.02034 0.000001000.00000 75 D29 0.00027 -0.01573 0.000001000.00000 76 D30 0.01601 -0.02694 0.000001000.00000 77 D31 -0.06043 -0.05924 0.000001000.00000 78 D32 -0.05712 -0.05050 0.000001000.00000 79 D33 0.00302 0.01159 0.000001000.00000 80 D34 0.00632 0.02033 0.000001000.00000 81 D35 -0.16791 -0.11667 0.000001000.00000 82 D36 -0.16460 -0.10793 0.000001000.00000 83 D37 -0.05270 -0.01725 0.000001000.00000 84 D38 0.00831 0.02945 0.000001000.00000 85 D39 -0.16320 -0.06529 0.000001000.00000 86 D40 -0.05306 -0.02744 0.000001000.00000 87 D41 0.00795 0.01926 0.000001000.00000 88 D42 -0.16356 -0.07548 0.000001000.00000 RFO step: Lambda0=1.886775581D-06 Lambda=-1.30883305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385661 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61197 -0.00145 0.00000 -0.00157 -0.00157 2.61040 R2 4.02562 0.00330 0.00000 -0.00134 -0.00134 4.02428 R3 2.02950 0.00010 0.00000 0.00016 0.00016 2.02967 R4 2.03026 -0.00007 0.00000 -0.00041 -0.00041 2.02986 R5 2.61402 0.00006 0.00000 0.00173 0.00173 2.61574 R6 2.03530 -0.00107 0.00000 -0.00073 -0.00073 2.03457 R7 3.98248 0.00225 0.00000 0.00389 0.00389 3.98637 R8 2.02878 0.00013 0.00000 0.00044 0.00044 2.02922 R9 2.03036 0.00013 0.00000 0.00021 0.00021 2.03057 R10 2.61985 -0.00135 0.00000 -0.00216 -0.00216 2.61769 R11 2.02957 -0.00001 0.00000 -0.00006 -0.00006 2.02951 R12 2.03029 -0.00002 0.00000 -0.00015 -0.00015 2.03014 R13 2.60668 -0.00096 0.00000 0.00079 0.00079 2.60747 R14 2.03731 -0.00128 0.00000 -0.00031 -0.00031 2.03700 R15 2.03062 -0.00006 0.00000 -0.00005 -0.00005 2.03057 R16 2.02962 -0.00004 0.00000 -0.00028 -0.00028 2.02934 A1 1.81008 -0.00016 0.00000 0.00096 0.00096 1.81104 A2 2.09134 -0.00012 0.00000 0.00100 0.00098 2.09232 A3 2.06815 0.00033 0.00000 0.00258 0.00258 2.07072 A4 1.77061 0.00037 0.00000 -0.00923 -0.00923 1.76138 A5 1.59391 -0.00090 0.00000 0.00157 0.00157 1.59548 A6 1.99843 0.00014 0.00000 -0.00002 -0.00003 1.99840 A7 2.09993 0.00139 0.00000 0.00192 0.00191 2.10184 A8 2.06676 -0.00084 0.00000 -0.00143 -0.00144 2.06531 A9 2.06627 -0.00085 0.00000 -0.00310 -0.00311 2.06316 A10 1.81082 -0.00005 0.00000 -0.00033 -0.00033 1.81049 A11 2.11021 -0.00072 0.00000 -0.00652 -0.00653 2.10368 A12 2.06031 -0.00042 0.00000 0.00021 0.00021 2.06051 A13 1.75202 0.00090 0.00000 0.00275 0.00274 1.75477 A14 1.59250 0.00084 0.00000 0.00555 0.00555 1.59805 A15 1.99629 0.00034 0.00000 0.00281 0.00279 1.99908 A16 1.80359 0.00056 0.00000 0.00262 0.00262 1.80622 A17 1.60658 -0.00030 0.00000 -0.00222 -0.00221 1.60437 A18 1.75987 0.00104 0.00000 0.00318 0.00318 1.76305 A19 2.08903 -0.00050 0.00000 -0.00186 -0.00186 2.08717 A20 2.07404 -0.00035 0.00000 -0.00087 -0.00088 2.07316 A21 1.99868 0.00018 0.00000 0.00083 0.00083 1.99950 A22 2.12468 0.00104 0.00000 -0.00214 -0.00214 2.12254 A23 2.04372 -0.00043 0.00000 0.00011 0.00011 2.04382 A24 2.04717 -0.00068 0.00000 0.00060 0.00060 2.04776 A25 1.78946 0.00035 0.00000 0.00332 0.00332 1.79277 A26 1.62285 -0.00124 0.00000 -0.00146 -0.00146 1.62139 A27 1.74552 0.00075 0.00000 0.00547 0.00546 1.75098 A28 2.07725 0.00020 0.00000 -0.00435 -0.00435 2.07289 A29 2.09051 -0.00038 0.00000 -0.00030 -0.00032 2.09018 A30 2.00012 0.00024 0.00000 0.00086 0.00086 2.00097 D1 1.10781 -0.00095 0.00000 -0.00342 -0.00342 1.10438 D2 -1.69337 0.00020 0.00000 0.00574 0.00574 -1.68762 D3 3.06338 -0.00066 0.00000 -0.01382 -0.01382 3.04956 D4 0.26221 0.00049 0.00000 -0.00466 -0.00466 0.25755 D5 -0.62318 0.00010 0.00000 -0.00672 -0.00672 -0.62990 D6 2.85883 0.00125 0.00000 0.00244 0.00245 2.86128 D7 0.04869 0.00003 0.00000 0.00190 0.00190 0.05059 D8 -2.05631 0.00011 0.00000 0.00622 0.00622 -2.05009 D9 2.20885 0.00003 0.00000 0.00488 0.00489 2.21374 D10 -2.13072 0.00007 0.00000 0.00444 0.00443 -2.12629 D11 2.04746 0.00015 0.00000 0.00876 0.00876 2.05622 D12 0.02944 0.00007 0.00000 0.00742 0.00742 0.03687 D13 2.13947 0.00009 0.00000 0.00522 0.00521 2.14468 D14 0.03446 0.00017 0.00000 0.00954 0.00954 0.04400 D15 -1.98356 0.00009 0.00000 0.00820 0.00820 -1.97535 D16 -1.16921 0.00085 0.00000 0.00369 0.00368 -1.16552 D17 -3.11125 0.00011 0.00000 0.00369 0.00368 -3.10757 D18 0.55793 0.00168 0.00000 0.01012 0.01012 0.56805 D19 1.63206 -0.00030 0.00000 -0.00516 -0.00515 1.62691 D20 -0.30998 -0.00105 0.00000 -0.00515 -0.00515 -0.31514 D21 -2.92399 0.00053 0.00000 0.00128 0.00128 -2.92271 D22 0.07261 -0.00017 0.00000 -0.00196 -0.00196 0.07066 D23 2.18780 -0.00069 0.00000 -0.00408 -0.00408 2.18372 D24 -2.08055 -0.00043 0.00000 -0.00332 -0.00332 -2.08387 D25 2.26514 -0.00060 0.00000 -0.00812 -0.00812 2.25703 D26 -1.90286 -0.00111 0.00000 -0.01023 -0.01024 -1.91310 D27 0.11198 -0.00086 0.00000 -0.00947 -0.00948 0.10250 D28 -2.00970 0.00002 0.00000 -0.00376 -0.00375 -2.01345 D29 0.10549 -0.00049 0.00000 -0.00587 -0.00587 0.09962 D30 2.12032 -0.00024 0.00000 -0.00512 -0.00512 2.11521 D31 1.10850 -0.00112 0.00000 -0.00360 -0.00359 1.10491 D32 -1.63571 -0.00077 0.00000 0.00024 0.00024 -1.63546 D33 -0.64076 -0.00094 0.00000 -0.00193 -0.00192 -0.64269 D34 2.89821 -0.00058 0.00000 0.00191 0.00191 2.90013 D35 3.03796 0.00037 0.00000 0.00170 0.00170 3.03966 D36 0.29375 0.00073 0.00000 0.00553 0.00553 0.29928 D37 -1.16138 0.00114 0.00000 0.00266 0.00266 -1.15872 D38 0.59469 -0.00005 0.00000 0.00149 0.00149 0.59618 D39 -3.07093 0.00015 0.00000 -0.00622 -0.00622 -3.07715 D40 1.58208 0.00084 0.00000 -0.00129 -0.00129 1.58079 D41 -2.94503 -0.00035 0.00000 -0.00246 -0.00246 -2.94750 D42 -0.32746 -0.00016 0.00000 -0.01017 -0.01017 -0.33764 Item Value Threshold Converged? Maximum Force 0.003299 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.013136 0.001800 NO RMS Displacement 0.003856 0.001200 NO Predicted change in Energy=-6.462273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688333 2.713680 0.075210 2 6 0 1.415888 1.542858 -0.014229 3 6 0 0.843556 0.400881 -0.547439 4 6 0 -0.649623 -0.111182 0.851911 5 6 0 -0.601576 0.925375 1.769560 6 6 0 -0.897374 2.224187 1.409732 7 1 0 1.110925 3.570045 0.566782 8 1 0 2.284577 1.431953 0.612067 9 1 0 0.016961 0.781840 2.640622 10 1 0 -1.651258 2.395102 0.663364 11 1 0 -0.793271 3.013743 2.130139 12 1 0 -0.007937 2.948370 -0.708332 13 1 0 1.397144 -0.518291 -0.589209 14 1 0 0.113783 0.518155 -1.327370 15 1 0 -1.410302 -0.113367 0.093771 16 1 0 -0.319664 -1.087202 1.156280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381362 0.000000 3 C 2.400172 1.384192 0.000000 4 C 3.220751 2.784311 2.109496 0.000000 5 C 2.780777 2.762852 2.780644 1.385222 0.000000 6 C 2.129558 2.800545 3.191520 2.413813 1.379813 7 H 1.074052 2.130743 3.369952 4.090509 3.372479 8 H 2.116373 1.076646 2.117570 3.323902 3.150602 9 H 3.280867 3.095865 3.315437 2.107441 1.077932 10 H 2.433332 3.254664 3.415708 2.705603 2.117924 11 H 2.551063 3.412067 4.083586 3.379298 2.127920 12 H 1.074155 2.117668 2.690841 3.493849 3.253439 13 H 3.374834 2.139928 1.073817 2.536104 3.412161 14 H 2.667896 2.114198 1.074530 2.393350 3.204457 15 H 3.520910 3.277513 2.399057 1.073971 2.131031 16 H 4.078170 3.361465 2.543645 1.074303 2.122746 6 7 8 9 10 6 C 0.000000 7 H 2.560306 0.000000 8 H 3.374717 2.439456 0.000000 9 H 2.105104 3.643029 3.111233 0.000000 10 H 1.074532 3.003245 4.052294 3.048790 0.000000 11 H 1.073882 2.525772 3.778856 2.428675 1.808393 12 H 2.408679 1.806723 3.049360 3.988730 2.210918 13 H 4.096555 4.258255 2.456432 3.745272 4.398814 14 H 3.380046 3.727752 3.051031 3.977923 3.255968 15 H 2.731118 4.488636 4.038412 3.053674 2.583585 16 H 3.370947 4.907550 3.663930 2.410374 3.760658 11 12 13 14 15 11 H 0.000000 12 H 2.945835 0.000000 13 H 4.966693 3.742483 0.000000 14 H 4.359481 2.510770 1.807241 0.000000 15 H 3.782372 3.461824 2.917564 2.177452 0.000000 16 H 4.241515 4.456432 2.513528 2.988907 1.807421 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 -1.101474 1.173441 0.155630 2 6 0 -1.383716 -0.050195 -0.419881 3 6 0 -1.011716 -1.224397 0.211669 4 6 0 1.096387 -1.180831 0.148574 5 6 0 1.377266 0.051403 -0.418474 6 6 0 1.026723 1.231315 0.205074 7 1 0 -1.317253 2.079134 -0.379859 8 1 0 -1.587288 -0.083087 -1.476594 9 1 0 1.519678 0.079476 -1.486589 10 1 0 1.054921 1.277298 1.278252 11 1 0 1.205277 2.168356 -0.288176 12 1 0 -1.155308 1.264384 1.224574 13 1 0 -1.202407 -2.175553 -0.248789 14 1 0 -1.008510 -1.241337 1.286060 15 1 0 1.166849 -1.303043 1.213240 16 1 0 1.303220 -2.070051 -0.417672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438685 3.8060938 2.4067362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4365807351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602403686 A.U. after 11 cycles Convg = 0.9318D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002891481 0.000751601 -0.000743841 2 6 0.000186826 0.001444560 -0.004069215 3 6 -0.000511212 -0.000700232 0.001084955 4 6 0.002308949 -0.000759087 0.001084745 5 6 -0.000872610 0.000388045 -0.000376378 6 6 -0.001886572 -0.001488622 0.003211291 7 1 0.000716260 -0.000071691 -0.000449794 8 1 -0.001448785 -0.000343731 0.000728780 9 1 -0.001235643 0.000158206 -0.000489721 10 1 0.000598030 0.000250531 -0.000589142 11 1 0.000109825 -0.000025852 0.000121765 12 1 -0.001000587 -0.000353726 0.000669714 13 1 0.001066200 0.000616451 0.000247326 14 1 0.000855905 -0.000191624 -0.000889838 15 1 -0.000673213 0.000809433 0.000603559 16 1 -0.001104854 -0.000484262 -0.000144208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069215 RMS 0.001190511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002914365 RMS 0.000651849 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 23 25 26 27 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 --- -0.17621 0.00293 0.00859 0.01482 0.01686 Eigenvalues --- 0.02110 0.02717 0.03493 0.03931 0.04263 Eigenvalues --- 0.04580 0.04982 0.05741 0.05994 0.06080 Eigenvalues --- 0.06342 0.06607 0.06903 0.07421 0.07601 Eigenvalues --- 0.08722 0.09366 0.10025 0.11649 0.15243 Eigenvalues --- 0.17471 0.19340 0.29007 0.31456 0.32734 Eigenvalues --- 0.34903 0.35064 0.35238 0.35516 0.35723 Eigenvalues --- 0.35886 0.35943 0.36045 0.40201 0.43207 Eigenvalues --- 0.44186 0.544951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.64088 -0.49317 -0.24478 -0.23125 0.20310 R13 D36 D35 A10 D4 1 0.19375 -0.12382 -0.11811 -0.10779 0.10606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.20310 -0.00081 -0.17621 2 R2 -0.58485 -0.49317 0.00004 0.00293 3 R3 0.00397 -0.00296 -0.00164 0.00859 4 R4 0.00288 -0.00218 0.00023 0.01482 5 R5 -0.05301 -0.24478 0.00002 0.01686 6 R6 -0.00011 -0.01678 0.00027 0.02110 7 R7 0.58009 0.64088 0.00012 0.02717 8 R8 -0.00424 0.00141 0.00011 0.03493 9 R9 -0.00315 0.00282 -0.00015 0.03931 10 R10 -0.05392 -0.23125 -0.00007 0.04263 11 R11 -0.00315 0.00194 -0.00029 0.04580 12 R12 -0.00424 -0.00027 0.00002 0.04982 13 R13 0.05285 0.19375 0.00002 0.05741 14 R14 -0.00010 -0.00094 -0.00004 0.05994 15 R15 0.00288 -0.00337 0.00013 0.06080 16 R16 0.00396 -0.00225 -0.00019 0.06342 17 A1 0.11088 0.08590 0.00011 0.06607 18 A2 -0.04387 -0.01973 -0.00008 0.06903 19 A3 -0.01590 -0.04236 -0.00001 0.07421 20 A4 0.04162 -0.01452 0.00019 0.07601 21 A5 0.00035 0.04258 0.00004 0.08722 22 A6 -0.02112 0.00239 0.00013 0.09366 23 A7 -0.00400 0.02842 0.00007 0.10025 24 A8 -0.00540 -0.02276 -0.00014 0.11649 25 A9 0.00899 -0.00834 -0.00038 0.15243 26 A10 -0.10801 -0.10779 0.00011 0.17471 27 A11 0.04547 0.04457 -0.00067 0.19340 28 A12 0.01385 0.02619 -0.00002 0.29007 29 A13 -0.04203 0.00747 0.00186 0.31456 30 A14 -0.00298 -0.02458 0.00037 0.32734 31 A15 0.02097 -0.00644 0.00001 0.34903 32 A16 -0.10848 -0.08755 -0.00004 0.35064 33 A17 -0.00154 -0.02243 -0.00004 0.35238 34 A18 -0.04373 -0.02143 -0.00003 0.35516 35 A19 0.01684 0.03076 -0.00003 0.35723 36 A20 0.04326 0.04120 -0.00002 0.35886 37 A21 0.02135 -0.00337 0.00006 0.35943 38 A22 0.00333 0.03600 0.00003 0.36045 39 A23 0.00483 -0.01916 0.00051 0.40201 40 A24 -0.00864 -0.01346 0.00098 0.43207 41 A25 0.11145 0.08493 0.00222 0.44186 42 A26 -0.00117 -0.00208 -0.00482 0.54495 43 A27 0.04312 -0.01028 0.000001000.00000 44 A28 -0.01456 -0.01202 0.000001000.00000 45 A29 -0.04415 -0.02610 0.000001000.00000 46 A30 -0.02140 -0.00015 0.000001000.00000 47 D1 0.05385 0.06218 0.000001000.00000 48 D2 0.05336 0.07260 0.000001000.00000 49 D3 0.16366 0.09565 0.000001000.00000 50 D4 0.16317 0.10606 0.000001000.00000 51 D5 -0.00705 -0.02511 0.000001000.00000 52 D6 -0.00755 -0.01470 0.000001000.00000 53 D7 0.00345 -0.01417 0.000001000.00000 54 D8 -0.00230 -0.01724 0.000001000.00000 55 D9 0.01372 -0.01513 0.000001000.00000 56 D10 -0.01085 -0.02082 0.000001000.00000 57 D11 -0.01660 -0.02389 0.000001000.00000 58 D12 -0.00058 -0.02179 0.000001000.00000 59 D13 0.00580 -0.03113 0.000001000.00000 60 D14 0.00005 -0.03420 0.000001000.00000 61 D15 0.01607 -0.03210 0.000001000.00000 62 D16 0.05811 0.05164 0.000001000.00000 63 D17 0.16737 0.09877 0.000001000.00000 64 D18 -0.00345 -0.03118 0.000001000.00000 65 D19 0.05579 0.03840 0.000001000.00000 66 D20 0.16505 0.08553 0.000001000.00000 67 D21 -0.00577 -0.04442 0.000001000.00000 68 D22 -0.00159 -0.00881 0.000001000.00000 69 D23 -0.00439 0.00050 0.000001000.00000 70 D24 0.01150 -0.01094 0.000001000.00000 71 D25 -0.01275 0.00045 0.000001000.00000 72 D26 -0.01555 0.00977 0.000001000.00000 73 D27 0.00034 -0.00168 0.000001000.00000 74 D28 0.00311 -0.01064 0.000001000.00000 75 D29 0.00030 -0.00132 0.000001000.00000 76 D30 0.01619 -0.01277 0.000001000.00000 77 D31 -0.06022 -0.05143 0.000001000.00000 78 D32 -0.05694 -0.05714 0.000001000.00000 79 D33 0.00304 0.01913 0.000001000.00000 80 D34 0.00632 0.01342 0.000001000.00000 81 D35 -0.16764 -0.11811 0.000001000.00000 82 D36 -0.16436 -0.12382 0.000001000.00000 83 D37 -0.05261 -0.02299 0.000001000.00000 84 D38 0.00810 0.02154 0.000001000.00000 85 D39 -0.16303 -0.05721 0.000001000.00000 86 D40 -0.05295 -0.01848 0.000001000.00000 87 D41 0.00776 0.02605 0.000001000.00000 88 D42 -0.16337 -0.05270 0.000001000.00000 RFO step: Lambda0=3.707886313D-06 Lambda=-3.85295996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01653299 RMS(Int)= 0.00024971 Iteration 2 RMS(Cart)= 0.00025572 RMS(Int)= 0.00005519 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 -0.00061 0.00000 0.00409 0.00405 2.61445 R2 4.02428 0.00291 0.00000 -0.00605 -0.00607 4.01822 R3 2.02967 0.00002 0.00000 0.00047 0.00047 2.03014 R4 2.02986 0.00008 0.00000 0.00033 0.00033 2.03019 R5 2.61574 -0.00039 0.00000 -0.00405 -0.00408 2.61167 R6 2.03457 -0.00071 0.00000 0.00172 0.00172 2.03629 R7 3.98637 0.00157 0.00000 -0.00040 -0.00039 3.98598 R8 2.02922 0.00001 0.00000 0.00029 0.00029 2.02951 R9 2.03057 0.00004 0.00000 -0.00009 -0.00009 2.03047 R10 2.61769 -0.00014 0.00000 -0.00166 -0.00163 2.61606 R11 2.02951 0.00005 0.00000 0.00100 0.00100 2.03051 R12 2.03014 0.00006 0.00000 -0.00059 -0.00059 2.02954 R13 2.60747 -0.00083 0.00000 0.00427 0.00430 2.61177 R14 2.03700 -0.00113 0.00000 -0.00088 -0.00088 2.03612 R15 2.03057 0.00003 0.00000 0.00082 0.00082 2.03139 R16 2.02934 0.00007 0.00000 -0.00001 -0.00001 2.02933 A1 1.81104 -0.00031 0.00000 -0.00378 -0.00380 1.80723 A2 2.09232 -0.00029 0.00000 -0.02017 -0.02017 2.07214 A3 2.07072 0.00029 0.00000 0.01305 0.01308 2.08380 A4 1.76138 0.00084 0.00000 0.01217 0.01217 1.77355 A5 1.59548 -0.00084 0.00000 0.00256 0.00253 1.59801 A6 1.99840 0.00016 0.00000 0.00277 0.00273 2.00113 A7 2.10184 0.00158 0.00000 0.01889 0.01883 2.12067 A8 2.06531 -0.00098 0.00000 -0.02018 -0.02030 2.04501 A9 2.06316 -0.00080 0.00000 -0.00839 -0.00858 2.05458 A10 1.81049 0.00006 0.00000 -0.00196 -0.00205 1.80844 A11 2.10368 -0.00042 0.00000 -0.01435 -0.01439 2.08930 A12 2.06051 -0.00030 0.00000 0.01302 0.01304 2.07356 A13 1.75477 0.00063 0.00000 -0.00224 -0.00231 1.75246 A14 1.59805 0.00050 0.00000 0.00930 0.00928 1.60733 A15 1.99908 0.00013 0.00000 -0.00016 -0.00014 1.99894 A16 1.80622 0.00022 0.00000 0.01060 0.01062 1.81684 A17 1.60437 -0.00007 0.00000 -0.00122 -0.00114 1.60322 A18 1.76305 0.00080 0.00000 -0.00531 -0.00552 1.75753 A19 2.08717 -0.00047 0.00000 -0.01647 -0.01648 2.07070 A20 2.07316 -0.00006 0.00000 0.01776 0.01777 2.09093 A21 1.99950 0.00004 0.00000 -0.00477 -0.00476 1.99474 A22 2.12254 0.00120 0.00000 -0.00934 -0.00938 2.11317 A23 2.04382 -0.00044 0.00000 0.00543 0.00542 2.04924 A24 2.04776 -0.00075 0.00000 0.00132 0.00134 2.04911 A25 1.79277 0.00013 0.00000 0.01250 0.01252 1.80529 A26 1.62139 -0.00114 0.00000 -0.00984 -0.00982 1.61157 A27 1.75098 0.00052 0.00000 0.00669 0.00652 1.75751 A28 2.07289 0.00039 0.00000 -0.01208 -0.01207 2.06082 A29 2.09018 -0.00026 0.00000 0.00856 0.00844 2.09862 A30 2.00097 0.00010 0.00000 -0.00221 -0.00219 1.99879 D1 1.10438 -0.00076 0.00000 -0.01166 -0.01168 1.09270 D2 -1.68762 0.00006 0.00000 0.02106 0.02096 -1.66666 D3 3.04956 -0.00007 0.00000 -0.00898 -0.00894 3.04062 D4 0.25755 0.00074 0.00000 0.02374 0.02370 0.28126 D5 -0.62990 0.00032 0.00000 -0.01687 -0.01684 -0.64674 D6 2.86128 0.00113 0.00000 0.01585 0.01580 2.87708 D7 0.05059 0.00009 0.00000 0.00942 0.00932 0.05991 D8 -2.05009 -0.00001 0.00000 0.02250 0.02248 -2.02761 D9 2.21374 0.00007 0.00000 0.02604 0.02605 2.23979 D10 -2.12629 0.00017 0.00000 0.02801 0.02796 -2.09833 D11 2.05622 0.00007 0.00000 0.04109 0.04112 2.09733 D12 0.03687 0.00015 0.00000 0.04463 0.04469 0.08155 D13 2.14468 0.00009 0.00000 0.02315 0.02307 2.16774 D14 0.04400 -0.00001 0.00000 0.03623 0.03622 0.08022 D15 -1.97535 0.00007 0.00000 0.03977 0.03979 -1.93556 D16 -1.16552 0.00071 0.00000 0.01619 0.01622 -1.14931 D17 -3.10757 0.00008 0.00000 0.02751 0.02752 -3.08005 D18 0.56805 0.00124 0.00000 0.03040 0.03045 0.59850 D19 1.62691 -0.00014 0.00000 -0.01881 -0.01885 1.60805 D20 -0.31514 -0.00077 0.00000 -0.00749 -0.00755 -0.32269 D21 -2.92271 0.00039 0.00000 -0.00460 -0.00462 -2.92733 D22 0.07066 -0.00017 0.00000 -0.01799 -0.01795 0.05271 D23 2.18372 -0.00064 0.00000 -0.03362 -0.03358 2.15014 D24 -2.08387 -0.00052 0.00000 -0.03949 -0.03943 -2.12331 D25 2.25703 -0.00033 0.00000 -0.03560 -0.03559 2.22143 D26 -1.91310 -0.00081 0.00000 -0.05123 -0.05123 -1.96432 D27 0.10250 -0.00068 0.00000 -0.05709 -0.05708 0.04542 D28 -2.01345 -0.00002 0.00000 -0.03399 -0.03398 -2.04743 D29 0.09962 -0.00049 0.00000 -0.04962 -0.04962 0.05000 D30 2.11521 -0.00037 0.00000 -0.05548 -0.05547 2.05974 D31 1.10491 -0.00080 0.00000 -0.00704 -0.00706 1.09785 D32 -1.63546 -0.00063 0.00000 -0.00030 -0.00034 -1.63580 D33 -0.64269 -0.00068 0.00000 -0.00646 -0.00642 -0.64910 D34 2.90013 -0.00052 0.00000 0.00028 0.00030 2.90043 D35 3.03966 0.00031 0.00000 0.00189 0.00200 3.04166 D36 0.29928 0.00047 0.00000 0.00863 0.00872 0.30800 D37 -1.15872 0.00096 0.00000 0.01046 0.01050 -1.14822 D38 0.59618 -0.00018 0.00000 0.00226 0.00224 0.59842 D39 -3.07715 0.00034 0.00000 -0.01026 -0.01034 -3.08748 D40 1.58079 0.00086 0.00000 0.00459 0.00468 1.58547 D41 -2.94750 -0.00028 0.00000 -0.00360 -0.00359 -2.95108 D42 -0.33764 0.00024 0.00000 -0.01613 -0.01616 -0.35380 Item Value Threshold Converged? Maximum Force 0.002914 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.065327 0.001800 NO RMS Displacement 0.016536 0.001200 NO Predicted change in Energy=-1.973391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682412 2.721136 0.071483 2 6 0 1.405408 1.546116 -0.031945 3 6 0 0.843150 0.395519 -0.551572 4 6 0 -0.646134 -0.108214 0.854626 5 6 0 -0.599185 0.921310 1.778924 6 6 0 -0.889802 2.222090 1.413292 7 1 0 1.131437 3.561700 0.567423 8 1 0 2.264066 1.438570 0.610139 9 1 0 0.016697 0.777156 2.651187 10 1 0 -1.641266 2.380319 0.661081 11 1 0 -0.801123 3.017755 2.129015 12 1 0 -0.018778 2.978499 -0.700710 13 1 0 1.412157 -0.515212 -0.566230 14 1 0 0.121715 0.483586 -1.342954 15 1 0 -1.412546 -0.089898 0.101747 16 1 0 -0.328047 -1.094285 1.137354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383507 0.000000 3 C 2.412991 1.382035 0.000000 4 C 3.222354 2.780583 2.109290 0.000000 5 C 2.792350 2.772728 2.790699 1.384360 0.000000 6 C 2.126348 2.795289 3.193771 2.408692 1.382090 7 H 1.074303 2.120585 3.370454 4.087849 3.381485 8 H 2.106360 1.077559 2.111050 3.304782 3.135574 9 H 3.298046 3.117533 3.329615 2.109705 1.077466 10 H 2.421418 3.233945 3.403275 2.687107 2.112868 11 H 2.553879 3.421147 4.094545 3.379315 2.135046 12 H 1.074331 2.127739 2.727077 3.512897 3.273757 13 H 3.378336 2.129455 1.073972 2.533978 3.407175 14 H 2.705854 2.120279 1.074481 2.401911 3.233794 15 H 3.505949 3.261178 2.398045 1.074500 2.120618 16 H 4.088343 3.368062 2.538443 1.073989 2.132547 6 7 8 9 10 6 C 0.000000 7 H 2.568162 0.000000 8 H 3.347513 2.406731 0.000000 9 H 2.107596 3.652178 3.107091 0.000000 10 H 1.074968 3.015347 4.017600 3.046226 0.000000 11 H 1.073874 2.543469 3.767783 2.441675 1.807483 12 H 2.408286 1.808668 3.049768 4.010285 2.201083 13 H 4.087829 4.240894 2.434514 3.737552 4.383354 14 H 3.412105 3.760833 3.052252 4.006292 3.274425 15 H 2.709004 4.474692 4.013995 3.048633 2.543057 16 H 3.374916 4.912546 3.662289 2.431631 3.744898 11 12 13 14 15 11 H 0.000000 12 H 2.936146 0.000000 13 H 4.964354 3.777788 0.000000 14 H 4.396387 2.580079 1.807246 0.000000 15 H 3.760474 3.464331 2.933605 2.184034 0.000000 16 H 4.256297 4.479029 2.503165 2.973868 1.804831 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 -1.105735 1.176914 0.154008 2 6 0 -1.384492 -0.054737 -0.411165 3 6 0 -1.010077 -1.233635 0.205303 4 6 0 1.097699 -1.174350 0.151714 5 6 0 1.386095 0.053997 -0.417885 6 6 0 1.019298 1.232498 0.204024 7 1 0 -1.332246 2.065198 -0.406145 8 1 0 -1.563437 -0.079497 -1.473474 9 1 0 1.539399 0.082706 -1.484003 10 1 0 1.037025 1.264400 1.278372 11 1 0 1.205300 2.176438 -0.273037 12 1 0 -1.163115 1.292794 1.220528 13 1 0 -1.190346 -2.171611 -0.285737 14 1 0 -1.020683 -1.282696 1.278611 15 1 0 1.162538 -1.274876 1.219534 16 1 0 1.308829 -2.076975 -0.390638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378978 3.8030379 2.4005370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3199583431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602527337 A.U. after 12 cycles Convg = 0.4806D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003462147 -0.000736970 -0.000715832 2 6 -0.000710416 0.003008950 -0.000284781 3 6 0.000288791 -0.001447475 0.000149675 4 6 -0.000677457 -0.000645211 -0.000580920 5 6 0.002185177 0.001560089 -0.000154177 6 6 -0.002857633 -0.002052608 0.001563559 7 1 -0.000705083 0.000691776 -0.000397322 8 1 -0.000857703 -0.000690872 -0.000547445 9 1 -0.001222364 -0.000087106 -0.000043152 10 1 0.000404388 0.000764415 -0.000146278 11 1 0.000730102 -0.000439558 0.000363112 12 1 -0.000377737 -0.000836132 0.000332371 13 1 0.000535693 0.000218019 -0.000365788 14 1 0.000469119 0.000406315 -0.000341460 15 1 -0.000040906 0.000229523 -0.000025295 16 1 -0.000626118 0.000056845 0.001193734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462147 RMS 0.001096649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001665717 RMS 0.000501752 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 23 25 26 27 28 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 --- -0.17607 0.00134 0.01063 0.01492 0.01676 Eigenvalues --- 0.02125 0.02678 0.03416 0.03924 0.04257 Eigenvalues --- 0.04499 0.05008 0.05722 0.05973 0.06076 Eigenvalues --- 0.06325 0.06667 0.06894 0.07410 0.07607 Eigenvalues --- 0.08719 0.09363 0.10006 0.11618 0.15215 Eigenvalues --- 0.17410 0.19230 0.29026 0.31069 0.32726 Eigenvalues --- 0.34903 0.35064 0.35238 0.35516 0.35723 Eigenvalues --- 0.35886 0.35944 0.36045 0.40162 0.43062 Eigenvalues --- 0.43806 0.527571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.64244 -0.49361 -0.24540 -0.23092 0.20375 R13 D36 D35 A10 D4 1 0.19277 -0.12240 -0.12071 -0.10827 0.10060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05351 0.20375 -0.00092 -0.17607 2 R2 -0.58426 -0.49361 -0.00061 0.00134 3 R3 0.00402 -0.00297 0.00010 0.01063 4 R4 0.00294 -0.00217 0.00001 0.01492 5 R5 -0.05324 -0.24540 0.00014 0.01676 6 R6 -0.00006 -0.01723 -0.00052 0.02125 7 R7 0.58150 0.64244 0.00055 0.02678 8 R8 -0.00418 0.00138 0.00066 0.03416 9 R9 -0.00309 0.00293 -0.00038 0.03924 10 R10 -0.05335 -0.23092 -0.00002 0.04257 11 R11 -0.00309 0.00185 -0.00068 0.04499 12 R12 -0.00418 -0.00015 0.00064 0.05008 13 R13 0.05252 0.19277 -0.00012 0.05722 14 R14 -0.00006 -0.00107 -0.00065 0.05973 15 R15 0.00294 -0.00341 -0.00076 0.06076 16 R16 0.00402 -0.00221 -0.00014 0.06325 17 A1 0.11073 0.08769 -0.00079 0.06667 18 A2 -0.04470 -0.01975 -0.00015 0.06894 19 A3 -0.01618 -0.04358 -0.00033 0.07410 20 A4 0.04383 -0.01224 -0.00040 0.07607 21 A5 -0.00063 0.03978 -0.00028 0.08719 22 A6 -0.02154 0.00161 0.00054 0.09363 23 A7 -0.00353 0.02701 -0.00030 0.10006 24 A8 -0.00502 -0.02046 0.00091 0.11618 25 A9 0.00825 -0.00759 -0.00134 0.15215 26 A10 -0.10934 -0.10827 -0.00009 0.17410 27 A11 0.04513 0.04671 -0.00088 0.19230 28 A12 0.01457 0.02457 0.00139 0.29026 29 A13 -0.04358 0.00636 0.00063 0.31069 30 A14 -0.00054 -0.02301 -0.00026 0.32726 31 A15 0.02117 -0.00647 0.00008 0.34903 32 A16 -0.10864 -0.08775 0.00006 0.35064 33 A17 -0.00203 -0.02416 0.00021 0.35238 34 A18 -0.04244 -0.01889 0.00012 0.35516 35 A19 0.01709 0.03382 -0.00001 0.35723 36 A20 0.04400 0.03865 -0.00006 0.35886 37 A21 0.02149 -0.00313 -0.00027 0.35944 38 A22 0.00320 0.03731 0.00006 0.36045 39 A23 0.00490 -0.02049 0.00039 0.40162 40 A24 -0.00837 -0.01475 0.00100 0.43062 41 A25 0.11046 0.08243 0.00079 0.43806 42 A26 0.00043 0.00079 -0.00296 0.52757 43 A27 0.04245 -0.01099 0.000001000.00000 44 A28 -0.01489 -0.01106 0.000001000.00000 45 A29 -0.04552 -0.02736 0.000001000.00000 46 A30 -0.02166 -0.00035 0.000001000.00000 47 D1 0.05473 0.05993 0.000001000.00000 48 D2 0.05382 0.06507 0.000001000.00000 49 D3 0.16345 0.09545 0.000001000.00000 50 D4 0.16254 0.10060 0.000001000.00000 51 D5 -0.00683 -0.02656 0.000001000.00000 52 D6 -0.00774 -0.02142 0.000001000.00000 53 D7 0.00243 -0.01195 0.000001000.00000 54 D8 -0.00232 -0.01570 0.000001000.00000 55 D9 0.01407 -0.01404 0.000001000.00000 56 D10 -0.01192 -0.02061 0.000001000.00000 57 D11 -0.01667 -0.02435 0.000001000.00000 58 D12 -0.00027 -0.02269 0.000001000.00000 59 D13 0.00476 -0.03027 0.000001000.00000 60 D14 0.00000 -0.03401 0.000001000.00000 61 D15 0.01640 -0.03235 0.000001000.00000 62 D16 0.05646 0.04771 0.000001000.00000 63 D17 0.16597 0.09355 0.000001000.00000 64 D18 -0.00498 -0.03642 0.000001000.00000 65 D19 0.05459 0.03991 0.000001000.00000 66 D20 0.16410 0.08575 0.000001000.00000 67 D21 -0.00685 -0.04423 0.000001000.00000 68 D22 -0.00238 -0.00273 0.000001000.00000 69 D23 -0.00505 0.00910 0.000001000.00000 70 D24 0.01124 -0.00188 0.000001000.00000 71 D25 -0.01333 0.00935 0.000001000.00000 72 D26 -0.01600 0.02119 0.000001000.00000 73 D27 0.00029 0.01021 0.000001000.00000 74 D28 0.00268 -0.00154 0.000001000.00000 75 D29 0.00000 0.01029 0.000001000.00000 76 D30 0.01630 -0.00068 0.000001000.00000 77 D31 -0.05803 -0.05351 0.000001000.00000 78 D32 -0.05536 -0.05520 0.000001000.00000 79 D33 0.00350 0.01600 0.000001000.00000 80 D34 0.00617 0.01431 0.000001000.00000 81 D35 -0.16700 -0.12071 0.000001000.00000 82 D36 -0.16433 -0.12240 0.000001000.00000 83 D37 -0.05332 -0.02447 0.000001000.00000 84 D38 0.00670 0.02089 0.000001000.00000 85 D39 -0.16385 -0.05664 0.000001000.00000 86 D40 -0.05302 -0.02407 0.000001000.00000 87 D41 0.00700 0.02129 0.000001000.00000 88 D42 -0.16355 -0.05624 0.000001000.00000 RFO step: Lambda0=4.804829255D-06 Lambda=-3.66849136D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04601729 RMS(Int)= 0.00086261 Iteration 2 RMS(Cart)= 0.00112412 RMS(Int)= 0.00025944 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61445 -0.00160 0.00000 -0.00163 -0.00164 2.61281 R2 4.01822 0.00167 0.00000 0.00933 0.00937 4.02758 R3 2.03014 0.00006 0.00000 -0.00069 -0.00069 2.02945 R4 2.03019 -0.00019 0.00000 0.00056 0.00056 2.03075 R5 2.61167 0.00062 0.00000 0.00327 0.00328 2.61494 R6 2.03629 -0.00094 0.00000 -0.00022 -0.00022 2.03607 R7 3.98598 0.00141 0.00000 -0.00355 -0.00359 3.98239 R8 2.02951 0.00010 0.00000 0.00006 0.00006 2.02958 R9 2.03047 -0.00003 0.00000 -0.00017 -0.00017 2.03030 R10 2.61606 0.00034 0.00000 -0.00058 -0.00061 2.61545 R11 2.03051 0.00005 0.00000 -0.00006 -0.00006 2.03045 R12 2.02954 0.00008 0.00000 -0.00018 -0.00018 2.02937 R13 2.61177 -0.00140 0.00000 -0.00117 -0.00115 2.61063 R14 2.03612 -0.00072 0.00000 -0.00004 -0.00004 2.03607 R15 2.03139 -0.00007 0.00000 -0.00090 -0.00090 2.03050 R16 2.02933 -0.00002 0.00000 0.00039 0.00039 2.02971 A1 1.80723 -0.00007 0.00000 -0.00052 -0.00142 1.80582 A2 2.07214 0.00052 0.00000 0.01287 0.01304 2.08519 A3 2.08380 -0.00019 0.00000 -0.01104 -0.01099 2.07281 A4 1.77355 -0.00007 0.00000 -0.01020 -0.00979 1.76376 A5 1.59801 -0.00040 0.00000 0.00332 0.00357 1.60158 A6 2.00113 -0.00009 0.00000 0.00142 0.00135 2.00248 A7 2.12067 0.00076 0.00000 -0.00543 -0.00594 2.11473 A8 2.04501 0.00024 0.00000 0.00426 0.00443 2.04944 A9 2.05458 -0.00103 0.00000 0.00475 0.00496 2.05955 A10 1.80844 -0.00022 0.00000 0.00952 0.00864 1.81708 A11 2.08930 -0.00011 0.00000 -0.00121 -0.00116 2.08814 A12 2.07356 -0.00035 0.00000 -0.00096 -0.00086 2.07270 A13 1.75246 0.00070 0.00000 0.00813 0.00860 1.76106 A14 1.60733 0.00028 0.00000 -0.01229 -0.01213 1.59520 A15 1.99894 0.00008 0.00000 -0.00110 -0.00113 1.99781 A16 1.81684 0.00001 0.00000 -0.00939 -0.01031 1.80652 A17 1.60322 -0.00024 0.00000 0.01218 0.01238 1.61560 A18 1.75753 0.00103 0.00000 -0.01425 -0.01377 1.74376 A19 2.07070 0.00014 0.00000 -0.00016 -0.00008 2.07062 A20 2.09093 -0.00079 0.00000 0.00369 0.00370 2.09463 A21 1.99474 0.00026 0.00000 0.00300 0.00298 1.99772 A22 2.11317 0.00026 0.00000 0.00087 0.00039 2.11355 A23 2.04924 -0.00006 0.00000 0.00105 0.00122 2.05046 A24 2.04911 -0.00001 0.00000 0.00277 0.00291 2.05201 A25 1.80529 0.00011 0.00000 -0.00372 -0.00458 1.80071 A26 1.61157 -0.00061 0.00000 -0.00679 -0.00656 1.60501 A27 1.75751 0.00009 0.00000 0.00625 0.00665 1.76416 A28 2.06082 0.00045 0.00000 0.01159 0.01166 2.07248 A29 2.09862 -0.00035 0.00000 -0.01072 -0.01059 2.08804 A30 1.99879 0.00011 0.00000 0.00191 0.00185 2.00064 D1 1.09270 -0.00025 0.00000 0.03270 0.03249 1.12519 D2 -1.66666 0.00005 0.00000 0.02114 0.02115 -1.64552 D3 3.04062 -0.00014 0.00000 0.02586 0.02559 3.06621 D4 0.28126 0.00016 0.00000 0.01431 0.01424 0.29550 D5 -0.64674 0.00033 0.00000 0.03279 0.03280 -0.61394 D6 2.87708 0.00063 0.00000 0.02124 0.02146 2.89854 D7 0.05991 0.00021 0.00000 -0.07155 -0.07150 -0.01159 D8 -2.02761 -0.00010 0.00000 -0.08095 -0.08091 -2.10853 D9 2.23979 -0.00009 0.00000 -0.08219 -0.08219 2.15760 D10 -2.09833 -0.00031 0.00000 -0.08123 -0.08118 -2.17951 D11 2.09733 -0.00062 0.00000 -0.09062 -0.09059 2.00674 D12 0.08155 -0.00061 0.00000 -0.09187 -0.09187 -0.01032 D13 2.16774 -0.00012 0.00000 -0.08217 -0.08216 2.08558 D14 0.08022 -0.00043 0.00000 -0.09157 -0.09157 -0.01136 D15 -1.93556 -0.00042 0.00000 -0.09282 -0.09285 -2.02841 D16 -1.14931 0.00039 0.00000 0.03515 0.03554 -1.11377 D17 -3.08005 -0.00027 0.00000 0.01893 0.01926 -3.06079 D18 0.59850 0.00046 0.00000 0.02591 0.02596 0.62446 D19 1.60805 0.00035 0.00000 0.04665 0.04681 1.65487 D20 -0.32269 -0.00031 0.00000 0.03043 0.03054 -0.29215 D21 -2.92733 0.00043 0.00000 0.03741 0.03724 -2.89009 D22 0.05271 -0.00035 0.00000 -0.07427 -0.07424 -0.02153 D23 2.15014 -0.00027 0.00000 -0.07239 -0.07246 2.07768 D24 -2.12331 0.00007 0.00000 -0.06836 -0.06846 -2.19177 D25 2.22143 -0.00027 0.00000 -0.06852 -0.06840 2.15303 D26 -1.96432 -0.00019 0.00000 -0.06664 -0.06662 -2.03094 D27 0.04542 0.00016 0.00000 -0.06260 -0.06263 -0.01721 D28 -2.04743 -0.00003 0.00000 -0.07132 -0.07120 -2.11864 D29 0.05000 0.00005 0.00000 -0.06943 -0.06943 -0.01943 D30 2.05974 0.00039 0.00000 -0.06540 -0.06543 1.99431 D31 1.09785 -0.00008 0.00000 0.05074 0.05039 1.14824 D32 -1.63580 -0.00060 0.00000 0.03738 0.03726 -1.59854 D33 -0.64910 0.00014 0.00000 0.04189 0.04186 -0.60725 D34 2.90043 -0.00037 0.00000 0.02853 0.02873 2.92916 D35 3.04166 0.00082 0.00000 0.02799 0.02765 3.06931 D36 0.30800 0.00031 0.00000 0.01464 0.01453 0.32253 D37 -1.14822 0.00007 0.00000 0.01982 0.02011 -1.12811 D38 0.59842 -0.00043 0.00000 0.01353 0.01353 0.61194 D39 -3.08748 0.00004 0.00000 0.01981 0.02009 -3.06740 D40 1.58547 0.00057 0.00000 0.03280 0.03287 1.61833 D41 -2.95108 0.00007 0.00000 0.02650 0.02629 -2.92480 D42 -0.35380 0.00054 0.00000 0.03279 0.03285 -0.32095 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.119659 0.001800 NO RMS Displacement 0.046037 0.001200 NO Predicted change in Energy=-2.114080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660965 2.714185 0.048825 2 6 0 1.410011 1.554331 -0.024396 3 6 0 0.869937 0.383605 -0.526924 4 6 0 -0.671423 -0.094378 0.828377 5 6 0 -0.595053 0.913880 1.773438 6 6 0 -0.876037 2.225261 1.442037 7 1 0 1.084047 3.588347 0.507291 8 1 0 2.272195 1.479061 0.617366 9 1 0 0.024659 0.739641 2.637429 10 1 0 -1.645544 2.421842 0.718332 11 1 0 -0.743339 2.998564 2.175548 12 1 0 -0.057884 2.915178 -0.724275 13 1 0 1.448429 -0.520995 -0.503870 14 1 0 0.171260 0.444349 -1.340850 15 1 0 -1.426706 -0.030260 0.066851 16 1 0 -0.385354 -1.096463 1.087682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382640 0.000000 3 C 2.409722 1.383768 0.000000 4 C 3.204838 2.788876 2.107392 0.000000 5 C 2.791590 2.768152 2.778318 1.384036 0.000000 6 C 2.131306 2.797604 3.211998 2.408146 1.381484 7 H 1.073940 2.127479 3.374288 4.092339 3.402246 8 H 2.108277 1.077443 2.115597 3.344416 3.142776 9 H 3.317315 3.109377 3.294599 2.110162 1.077443 10 H 2.419440 3.261999 3.468821 2.700441 2.119134 11 H 2.564350 3.400364 4.091947 3.374364 2.128283 12 H 1.074628 2.120484 2.703454 3.441597 3.245353 13 H 3.375199 2.130340 1.074005 2.539815 3.379470 14 H 2.706135 2.121230 1.074390 2.388700 3.241371 15 H 3.448286 3.250571 2.407991 1.074469 2.120255 16 H 4.085958 3.389212 2.524541 1.073895 2.134412 6 7 8 9 10 6 C 0.000000 7 H 2.563920 0.000000 8 H 3.338901 2.423407 0.000000 9 H 2.108858 3.711457 3.111079 0.000000 10 H 1.074492 2.975893 4.030845 3.049969 0.000000 11 H 1.074078 2.543671 3.718906 2.430204 1.808331 12 H 2.416251 1.809397 3.048229 4.005100 2.201172 13 H 4.090431 4.247578 2.436387 3.672068 4.441480 14 H 3.465969 3.759459 3.052731 3.991916 3.384005 15 H 2.698471 4.426305 4.032738 3.050750 2.546590 16 H 3.376416 4.944031 3.730561 2.437438 3.755392 11 12 13 14 15 11 H 0.000000 12 H 2.980901 0.000000 13 H 4.936641 3.758304 0.000000 14 H 4.441347 2.556887 1.806539 0.000000 15 H 3.753314 3.342926 2.972027 2.181827 0.000000 16 H 4.252159 4.414033 2.495388 2.929452 1.806460 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 -1.052908 1.211435 0.189345 2 6 0 -1.387859 0.012389 -0.412145 3 6 0 -1.060867 -1.198219 0.172935 4 6 0 1.046452 -1.210066 0.185819 5 6 0 1.380159 -0.012667 -0.422812 6 6 0 1.078272 1.197822 0.170551 7 1 0 -1.257476 2.133915 -0.321076 8 1 0 -1.582117 0.026015 -1.471845 9 1 0 1.528543 -0.021717 -1.489950 10 1 0 1.124965 1.274321 1.241299 11 1 0 1.285904 2.112382 -0.353007 12 1 0 -1.076112 1.276226 1.261767 13 1 0 -1.265934 -2.113555 -0.350127 14 1 0 -1.094088 -1.280534 1.243652 15 1 0 1.087677 -1.271942 1.257713 16 1 0 1.229147 -2.139274 -0.320583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5401896 3.8024733 2.4021655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3401242934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602655912 A.U. after 12 cycles Convg = 0.7376D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004115123 -0.001156570 -0.001969344 2 6 -0.000672410 0.003781416 -0.000791065 3 6 -0.000693799 -0.001391500 0.000196061 4 6 0.001721585 -0.000819376 -0.000433391 5 6 -0.000703031 0.001307313 -0.000361684 6 6 -0.001651296 -0.001992655 0.003005786 7 1 -0.000165824 0.000253252 -0.000100343 8 1 -0.001204391 -0.000844226 -0.000104955 9 1 -0.001031635 0.000053272 -0.000365045 10 1 0.000467228 0.000126825 -0.000317079 11 1 0.000235362 0.000034831 -0.000132547 12 1 -0.000482354 -0.000178969 0.000729409 13 1 0.000731889 0.000333805 -0.000580920 14 1 0.000517893 0.000410874 -0.000410078 15 1 -0.000317632 0.000049598 0.000292080 16 1 -0.000866711 0.000032112 0.001343115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004115123 RMS 0.001215263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002426242 RMS 0.000619205 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 21 22 23 24 25 26 27 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 --- -0.17517 0.00292 0.01220 0.01496 0.01686 Eigenvalues --- 0.01955 0.02615 0.03195 0.03945 0.04265 Eigenvalues --- 0.04395 0.05016 0.05709 0.05940 0.06038 Eigenvalues --- 0.06317 0.06721 0.06894 0.07444 0.07603 Eigenvalues --- 0.08714 0.09351 0.10002 0.11658 0.15064 Eigenvalues --- 0.17371 0.19078 0.29042 0.30228 0.32726 Eigenvalues --- 0.34903 0.35064 0.35238 0.35516 0.35723 Eigenvalues --- 0.35886 0.35944 0.36045 0.40061 0.42352 Eigenvalues --- 0.43505 0.503031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.63902 -0.49867 -0.24604 -0.23049 0.20418 R13 D35 D36 A10 D3 1 0.19217 -0.12483 -0.11044 -0.10681 0.09228 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.20418 -0.00171 -0.17517 2 R2 -0.58477 -0.49867 0.00013 0.00292 3 R3 0.00398 -0.00292 0.00036 0.01220 4 R4 0.00290 -0.00216 -0.00103 0.01496 5 R5 -0.05381 -0.24604 -0.00010 0.01686 6 R6 -0.00009 -0.01767 -0.00015 0.01955 7 R7 0.58054 0.63902 0.00035 0.02615 8 R8 -0.00422 0.00132 0.00020 0.03195 9 R9 -0.00313 0.00314 -0.00010 0.03945 10 R10 -0.05296 -0.23049 0.00036 0.04265 11 R11 -0.00313 0.00190 -0.00066 0.04395 12 R12 -0.00422 0.00017 0.00052 0.05016 13 R13 0.05275 0.19217 -0.00005 0.05709 14 R14 -0.00009 -0.00134 -0.00074 0.05940 15 R15 0.00290 -0.00329 0.00050 0.06038 16 R16 0.00398 -0.00214 -0.00020 0.06317 17 A1 0.11141 0.09147 -0.00081 0.06721 18 A2 -0.04540 -0.01934 -0.00014 0.06894 19 A3 -0.01463 -0.04361 0.00009 0.07444 20 A4 0.04313 -0.01472 -0.00033 0.07603 21 A5 -0.00081 0.04006 -0.00035 0.08714 22 A6 -0.02133 0.00132 0.00046 0.09351 23 A7 0.00052 0.02879 -0.00032 0.10002 24 A8 -0.00722 -0.01923 0.00078 0.11658 25 A9 0.00631 -0.00688 -0.00064 0.15064 26 A10 -0.10876 -0.10681 -0.00016 0.17371 27 A11 0.04533 0.05010 0.00085 0.19078 28 A12 0.01538 0.02203 0.00151 0.29042 29 A13 -0.04290 0.00775 0.00177 0.30228 30 A14 -0.00179 -0.02588 -0.00009 0.32726 31 A15 0.02118 -0.00690 0.00003 0.34903 32 A16 -0.10830 -0.08877 0.00006 0.35064 33 A17 -0.00207 -0.01888 0.00016 0.35238 34 A18 -0.04271 -0.01638 0.00022 0.35516 35 A19 0.01607 0.03505 -0.00007 0.35723 36 A20 0.04311 0.03301 -0.00004 0.35886 37 A21 0.02123 -0.00363 -0.00031 0.35944 38 A22 -0.00105 0.03581 0.00003 0.36045 39 A23 0.00723 -0.02261 0.00124 0.40061 40 A24 -0.00663 -0.01680 -0.00229 0.42352 41 A25 0.11057 0.07990 -0.00020 0.43505 42 A26 0.00022 0.00544 -0.00351 0.50303 43 A27 0.04249 -0.01621 0.000001000.00000 44 A28 -0.01558 -0.00894 0.000001000.00000 45 A29 -0.04399 -0.02580 0.000001000.00000 46 A30 -0.02142 -0.00189 0.000001000.00000 47 D1 0.05296 0.05585 0.000001000.00000 48 D2 0.05284 0.04969 0.000001000.00000 49 D3 0.16286 0.09228 0.000001000.00000 50 D4 0.16274 0.08612 0.000001000.00000 51 D5 -0.00773 -0.03178 0.000001000.00000 52 D6 -0.00785 -0.03794 0.000001000.00000 53 D7 -0.00082 -0.01113 0.000001000.00000 54 D8 -0.00405 -0.01742 0.000001000.00000 55 D9 0.01231 -0.01461 0.000001000.00000 56 D10 -0.01342 -0.02008 0.000001000.00000 57 D11 -0.01666 -0.02637 0.000001000.00000 58 D12 -0.00030 -0.02356 0.000001000.00000 59 D13 0.00315 -0.02883 0.000001000.00000 60 D14 -0.00008 -0.03511 0.000001000.00000 61 D15 0.01628 -0.03231 0.000001000.00000 62 D16 0.05834 0.04682 0.000001000.00000 63 D17 0.16698 0.08826 0.000001000.00000 64 D18 -0.00360 -0.04037 0.000001000.00000 65 D19 0.05568 0.05054 0.000001000.00000 66 D20 0.16432 0.09199 0.000001000.00000 67 D21 -0.00626 -0.03664 0.000001000.00000 68 D22 0.00091 0.00717 0.000001000.00000 69 D23 -0.00372 0.02104 0.000001000.00000 70 D24 0.01191 0.01110 0.000001000.00000 71 D25 -0.01193 0.02261 0.000001000.00000 72 D26 -0.01656 0.03647 0.000001000.00000 73 D27 -0.00093 0.02654 0.000001000.00000 74 D28 0.00432 0.01064 0.000001000.00000 75 D29 -0.00030 0.02451 0.000001000.00000 76 D30 0.01533 0.01457 0.000001000.00000 77 D31 -0.05855 -0.05745 0.000001000.00000 78 D32 -0.05584 -0.04306 0.000001000.00000 79 D33 0.00337 0.00619 0.000001000.00000 80 D34 0.00608 0.02059 0.000001000.00000 81 D35 -0.16773 -0.12483 0.000001000.00000 82 D36 -0.16503 -0.11044 0.000001000.00000 83 D37 -0.05407 -0.02739 0.000001000.00000 84 D38 0.00698 0.02377 0.000001000.00000 85 D39 -0.16361 -0.05104 0.000001000.00000 86 D40 -0.05377 -0.04305 0.000001000.00000 87 D41 0.00728 0.00811 0.000001000.00000 88 D42 -0.16330 -0.06670 0.000001000.00000 RFO step: Lambda0=1.675041703D-05 Lambda=-2.12927657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01129424 RMS(Int)= 0.00008441 Iteration 2 RMS(Cart)= 0.00009037 RMS(Int)= 0.00002664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61281 -0.00240 0.00000 -0.00513 -0.00512 2.60769 R2 4.02758 0.00243 0.00000 0.00088 0.00088 4.02846 R3 2.02945 0.00010 0.00000 0.00003 0.00003 2.02949 R4 2.03075 -0.00024 0.00000 -0.00077 -0.00077 2.02998 R5 2.61494 0.00088 0.00000 0.00026 0.00027 2.61522 R6 2.03607 -0.00097 0.00000 -0.00203 -0.00203 2.03405 R7 3.98239 0.00137 0.00000 0.02628 0.02629 4.00868 R8 2.02958 0.00010 0.00000 0.00017 0.00017 2.02975 R9 2.03030 0.00000 0.00000 -0.00011 -0.00011 2.03019 R10 2.61545 0.00010 0.00000 -0.00100 -0.00101 2.61444 R11 2.03045 0.00002 0.00000 -0.00007 -0.00007 2.03038 R12 2.02937 0.00006 0.00000 0.00025 0.00025 2.02962 R13 2.61063 -0.00150 0.00000 -0.00077 -0.00078 2.60985 R14 2.03607 -0.00089 0.00000 -0.00010 -0.00010 2.03597 R15 2.03050 -0.00010 0.00000 -0.00024 -0.00024 2.03026 R16 2.02971 -0.00004 0.00000 -0.00047 -0.00047 2.02925 A1 1.80582 -0.00020 0.00000 -0.00207 -0.00207 1.80375 A2 2.08519 0.00026 0.00000 0.00516 0.00513 2.09031 A3 2.07281 0.00012 0.00000 0.00424 0.00421 2.07702 A4 1.76376 0.00014 0.00000 -0.01163 -0.01163 1.75213 A5 1.60158 -0.00055 0.00000 0.00037 0.00039 1.60196 A6 2.00248 -0.00008 0.00000 -0.00265 -0.00269 1.99979 A7 2.11473 0.00123 0.00000 0.00830 0.00825 2.12299 A8 2.04944 0.00004 0.00000 0.00346 0.00345 2.05288 A9 2.05955 -0.00133 0.00000 -0.01545 -0.01543 2.04411 A10 1.81708 -0.00025 0.00000 -0.00958 -0.00956 1.80752 A11 2.08814 -0.00036 0.00000 -0.00455 -0.00458 2.08356 A12 2.07270 -0.00020 0.00000 0.00529 0.00530 2.07800 A13 1.76106 0.00076 0.00000 -0.00013 -0.00018 1.76088 A14 1.59520 0.00049 0.00000 0.00628 0.00628 1.60148 A15 1.99781 0.00007 0.00000 0.00179 0.00178 1.99959 A16 1.80652 0.00015 0.00000 0.00114 0.00112 1.80765 A17 1.61560 -0.00029 0.00000 -0.01405 -0.01404 1.60156 A18 1.74376 0.00138 0.00000 0.01850 0.01854 1.76229 A19 2.07062 -0.00009 0.00000 -0.00020 -0.00021 2.07040 A20 2.09463 -0.00075 0.00000 -0.00534 -0.00542 2.08921 A21 1.99772 0.00023 0.00000 0.00259 0.00266 2.00037 A22 2.11355 0.00092 0.00000 0.00095 0.00093 2.11448 A23 2.05046 -0.00040 0.00000 0.00274 0.00267 2.05314 A24 2.05201 -0.00049 0.00000 0.00247 0.00241 2.05442 A25 1.80071 0.00013 0.00000 0.00409 0.00405 1.80476 A26 1.60501 -0.00072 0.00000 -0.00263 -0.00261 1.60240 A27 1.76416 0.00013 0.00000 -0.00448 -0.00448 1.75968 A28 2.07248 0.00022 0.00000 -0.00506 -0.00504 2.06744 A29 2.08804 -0.00006 0.00000 0.00580 0.00580 2.09383 A30 2.00064 0.00007 0.00000 0.00037 0.00036 2.00100 D1 1.12519 -0.00043 0.00000 0.00171 0.00172 1.12691 D2 -1.64552 0.00005 0.00000 0.01610 0.01614 -1.62937 D3 3.06621 -0.00028 0.00000 -0.01174 -0.01177 3.05444 D4 0.29550 0.00020 0.00000 0.00265 0.00266 0.29816 D5 -0.61394 0.00030 0.00000 0.00109 0.00109 -0.61285 D6 2.89854 0.00078 0.00000 0.01548 0.01551 2.91405 D7 -0.01159 0.00016 0.00000 0.01188 0.01192 0.00033 D8 -2.10853 0.00012 0.00000 0.01720 0.01723 -2.09130 D9 2.15760 0.00020 0.00000 0.01802 0.01804 2.17564 D10 -2.17951 -0.00011 0.00000 0.01193 0.01194 -2.16757 D11 2.00674 -0.00015 0.00000 0.01725 0.01725 2.02399 D12 -0.01032 -0.00006 0.00000 0.01807 0.01806 0.00774 D13 2.08558 0.00009 0.00000 0.01605 0.01606 2.10164 D14 -0.01136 0.00005 0.00000 0.02137 0.02137 0.01001 D15 -2.02841 0.00013 0.00000 0.02219 0.02218 -2.00623 D16 -1.11377 0.00018 0.00000 -0.00975 -0.00974 -1.12351 D17 -3.06079 -0.00042 0.00000 -0.00052 -0.00057 -3.06136 D18 0.62446 0.00054 0.00000 -0.00616 -0.00618 0.61827 D19 1.65487 -0.00002 0.00000 -0.02031 -0.02026 1.63461 D20 -0.29215 -0.00062 0.00000 -0.01109 -0.01108 -0.30324 D21 -2.89009 0.00034 0.00000 -0.01672 -0.01670 -2.90679 D22 -0.02153 0.00007 0.00000 0.01013 0.01011 -0.01142 D23 2.07768 -0.00009 0.00000 0.00587 0.00588 2.08355 D24 -2.19177 0.00027 0.00000 0.00796 0.00788 -2.18389 D25 2.15303 -0.00009 0.00000 0.00113 0.00114 2.15417 D26 -2.03094 -0.00025 0.00000 -0.00314 -0.00310 -2.03404 D27 -0.01721 0.00010 0.00000 -0.00105 -0.00109 -0.01830 D28 -2.11864 0.00017 0.00000 0.00435 0.00436 -2.11427 D29 -0.01943 0.00001 0.00000 0.00009 0.00013 -0.01930 D30 1.99431 0.00037 0.00000 0.00218 0.00213 1.99644 D31 1.14824 -0.00083 0.00000 -0.01050 -0.01051 1.13774 D32 -1.59854 -0.00080 0.00000 -0.02836 -0.02836 -1.62689 D33 -0.60725 -0.00054 0.00000 0.00561 0.00560 -0.60164 D34 2.92916 -0.00051 0.00000 -0.01225 -0.01225 2.91691 D35 3.06931 0.00064 0.00000 0.01086 0.01083 3.08014 D36 0.32253 0.00068 0.00000 -0.00700 -0.00702 0.31551 D37 -1.12811 0.00055 0.00000 -0.00284 -0.00283 -1.13094 D38 0.61194 -0.00016 0.00000 -0.00520 -0.00520 0.60674 D39 -3.06740 0.00033 0.00000 -0.00287 -0.00286 -3.07026 D40 1.61833 0.00054 0.00000 0.01508 0.01509 1.63342 D41 -2.92480 -0.00017 0.00000 0.01272 0.01272 -2.91208 D42 -0.32095 0.00031 0.00000 0.01506 0.01506 -0.30589 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.042427 0.001800 NO RMS Displacement 0.011303 0.001200 NO Predicted change in Energy=-9.907580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664660 2.717598 0.048095 2 6 0 1.406071 1.556528 -0.032126 3 6 0 0.870147 0.386737 -0.541626 4 6 0 -0.667344 -0.097956 0.837183 5 6 0 -0.592043 0.914882 1.776630 6 6 0 -0.873215 2.224334 1.439523 7 1 0 1.083222 3.585827 0.521770 8 1 0 2.259012 1.463172 0.617758 9 1 0 0.013143 0.741545 2.650972 10 1 0 -1.639910 2.411979 0.710666 11 1 0 -0.745493 3.004562 2.166190 12 1 0 -0.053728 2.931084 -0.721510 13 1 0 1.454476 -0.514222 -0.518984 14 1 0 0.169191 0.444232 -1.353747 15 1 0 -1.418927 -0.035393 0.071933 16 1 0 -0.389099 -1.098762 1.110133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379930 0.000000 3 C 2.413070 1.383913 0.000000 4 C 3.213135 2.791427 2.121301 0.000000 5 C 2.795876 2.770518 2.791281 1.383500 0.000000 6 C 2.131770 2.794076 3.215746 2.407951 1.381073 7 H 1.073957 2.128165 3.377927 4.090749 3.393396 8 H 2.107144 1.076371 2.105192 3.323977 3.126039 9 H 3.332301 3.131049 3.324610 2.111316 1.077391 10 H 2.417323 3.249852 3.459802 2.694748 2.115563 11 H 2.560705 3.399798 4.098240 3.376091 2.131213 12 H 1.074221 2.120299 2.712859 3.461377 3.255082 13 H 3.374914 2.127764 1.074095 2.552368 3.391227 14 H 2.716402 2.124560 1.074329 2.407059 3.255802 15 H 3.452661 3.244327 2.407179 1.074430 2.119611 16 H 4.099138 3.402640 2.553569 1.074027 2.130766 6 7 8 9 10 6 C 0.000000 7 H 2.554130 0.000000 8 H 3.326486 2.428449 0.000000 9 H 2.109954 3.710595 3.114263 0.000000 10 H 1.074367 2.971372 4.013784 3.047577 0.000000 11 H 1.073832 2.527090 3.714912 2.435527 1.808228 12 H 2.416840 1.807509 3.049127 4.021466 2.199221 13 H 4.093114 4.246340 2.418583 3.701758 4.432823 14 H 3.472424 3.771291 3.048347 4.018771 3.377377 15 H 2.697122 4.424516 4.008848 3.050557 2.538985 16 H 3.374289 4.945632 3.717314 2.433662 3.748254 11 12 13 14 15 11 H 0.000000 12 H 2.970311 0.000000 13 H 4.942860 3.766408 0.000000 14 H 4.447684 2.575626 1.807601 0.000000 15 H 3.752433 3.360552 2.972357 2.187402 0.000000 16 H 4.252004 4.439262 2.528730 2.960274 1.808081 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 -1.061100 1.209773 0.180922 2 6 0 -1.386003 0.007346 -0.413061 3 6 0 -1.065654 -1.203288 0.175972 4 6 0 1.055634 -1.207596 0.182248 5 6 0 1.384480 -0.005472 -0.418442 6 6 0 1.070645 1.200303 0.177358 7 1 0 -1.251562 2.129970 -0.339027 8 1 0 -1.557318 0.005863 -1.475710 9 1 0 1.556904 -0.008905 -1.481941 10 1 0 1.106680 1.266455 1.249081 11 1 0 1.275511 2.121330 -0.335335 12 1 0 -1.092443 1.286943 1.251908 13 1 0 -1.268886 -2.116315 -0.352005 14 1 0 -1.101953 -1.288659 1.246288 15 1 0 1.085374 -1.272435 1.254307 16 1 0 1.259686 -2.130638 -0.327547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378132 3.7898140 2.3950523 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1946349573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602740445 A.U. after 11 cycles Convg = 0.6610D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354846 0.000959983 -0.000647156 2 6 0.000022633 -0.000592035 -0.000813788 3 6 -0.000097653 -0.000407601 0.000640028 4 6 0.000831825 -0.000186194 0.000026058 5 6 -0.000753871 0.000642757 0.000347629 6 6 -0.001565518 -0.001336889 0.001494966 7 1 0.000617565 -0.000008318 -0.000513201 8 1 -0.000081931 0.000494544 0.000206359 9 1 -0.000482854 0.000100364 -0.000723894 10 1 0.000381727 0.000512211 -0.000368245 11 1 0.000081378 -0.000278914 0.000337043 12 1 -0.000362556 -0.000364969 0.000140435 13 1 0.000251390 0.000141110 -0.000528748 14 1 0.000185084 0.000442774 -0.000114826 15 1 -0.000272960 -0.000157346 0.000301273 16 1 -0.000109105 0.000038526 0.000216066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565518 RMS 0.000589235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002028565 RMS 0.000361060 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 21 22 23 24 25 26 27 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 --- -0.17425 0.00259 0.01018 0.01241 0.01649 Eigenvalues --- 0.01870 0.02784 0.03181 0.03919 0.04289 Eigenvalues --- 0.04693 0.05097 0.05714 0.06002 0.06091 Eigenvalues --- 0.06343 0.06894 0.06975 0.07475 0.07614 Eigenvalues --- 0.08748 0.09346 0.10103 0.11795 0.14999 Eigenvalues --- 0.17444 0.18959 0.29093 0.29856 0.32778 Eigenvalues --- 0.34903 0.35065 0.35238 0.35520 0.35723 Eigenvalues --- 0.35887 0.35949 0.36046 0.39972 0.42003 Eigenvalues --- 0.43527 0.495841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.62428 -0.50821 -0.24563 -0.23057 0.20687 R13 D35 A10 D36 A1 1 0.19289 -0.13215 -0.10085 -0.09806 0.09514 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.20687 -0.00087 -0.17425 2 R2 -0.58417 -0.50821 0.00016 0.00259 3 R3 0.00402 -0.00272 -0.00037 0.01018 4 R4 0.00293 -0.00181 -0.00023 0.01241 5 R5 -0.05351 -0.24563 -0.00020 0.01649 6 R6 -0.00007 -0.01668 -0.00026 0.01870 7 R7 0.58138 0.62428 -0.00034 0.02784 8 R8 -0.00418 0.00142 0.00010 0.03181 9 R9 -0.00309 0.00329 -0.00021 0.03919 10 R10 -0.05315 -0.23057 -0.00004 0.04289 11 R11 -0.00309 0.00198 0.00052 0.04693 12 R12 -0.00418 0.00019 -0.00031 0.05097 13 R13 0.05290 0.19289 0.00005 0.05714 14 R14 -0.00006 -0.00218 0.00019 0.06002 15 R15 0.00293 -0.00290 0.00029 0.06091 16 R16 0.00402 -0.00191 0.00015 0.06343 17 A1 0.11094 0.09514 -0.00016 0.06894 18 A2 -0.04373 -0.02145 -0.00056 0.06975 19 A3 -0.01454 -0.04553 -0.00007 0.07475 20 A4 0.04280 -0.01033 0.00002 0.07614 21 A5 -0.00084 0.04207 -0.00024 0.08748 22 A6 -0.02071 0.00184 -0.00002 0.09346 23 A7 0.00013 0.02419 0.00054 0.10103 24 A8 -0.00691 -0.02064 0.00048 0.11795 25 A9 0.00649 -0.00008 -0.00038 0.14999 26 A10 -0.10908 -0.10085 0.00063 0.17444 27 A11 0.04447 0.05080 0.00075 0.18959 28 A12 0.01538 0.01829 -0.00006 0.29093 29 A13 -0.04346 0.01101 0.00127 0.29856 30 A14 -0.00098 -0.02836 0.00060 0.32778 31 A15 0.02119 -0.00819 0.00002 0.34903 32 A16 -0.10876 -0.08939 -0.00006 0.35065 33 A17 -0.00186 -0.00927 0.00003 0.35238 34 A18 -0.04291 -0.02322 -0.00010 0.35520 35 A19 0.01537 0.03440 0.00002 0.35723 36 A20 0.04472 0.03495 0.00000 0.35887 37 A21 0.02136 -0.00515 0.00011 0.35949 38 A22 -0.00048 0.03685 -0.00002 0.36046 39 A23 0.00700 -0.02637 0.00045 0.39972 40 A24 -0.00679 -0.02037 -0.00163 0.42003 41 A25 0.11060 0.08008 0.00035 0.43527 42 A26 0.00038 0.01046 -0.00163 0.49584 43 A27 0.04227 -0.01597 0.000001000.00000 44 A28 -0.01517 -0.00696 0.000001000.00000 45 A29 -0.04432 -0.02836 0.000001000.00000 46 A30 -0.02121 -0.00373 0.000001000.00000 47 D1 0.05373 0.04995 0.000001000.00000 48 D2 0.05321 0.04023 0.000001000.00000 49 D3 0.16406 0.09359 0.000001000.00000 50 D4 0.16353 0.08386 0.000001000.00000 51 D5 -0.00727 -0.04227 0.000001000.00000 52 D6 -0.00780 -0.05199 0.000001000.00000 53 D7 -0.00059 -0.01365 0.000001000.00000 54 D8 -0.00403 -0.02332 0.000001000.00000 55 D9 0.01231 -0.01985 0.000001000.00000 56 D10 -0.01273 -0.02231 0.000001000.00000 57 D11 -0.01618 -0.03198 0.000001000.00000 58 D12 0.00016 -0.02851 0.000001000.00000 59 D13 0.00345 -0.03210 0.000001000.00000 60 D14 0.00001 -0.04177 0.000001000.00000 61 D15 0.01635 -0.03829 0.000001000.00000 62 D16 0.05757 0.05397 0.000001000.00000 63 D17 0.16634 0.08635 0.000001000.00000 64 D18 -0.00441 -0.03472 0.000001000.00000 65 D19 0.05530 0.05930 0.000001000.00000 66 D20 0.16407 0.09168 0.000001000.00000 67 D21 -0.00669 -0.02939 0.000001000.00000 68 D22 -0.00011 0.00499 0.000001000.00000 69 D23 -0.00366 0.02249 0.000001000.00000 70 D24 0.01240 0.01213 0.000001000.00000 71 D25 -0.01255 0.02574 0.000001000.00000 72 D26 -0.01611 0.04323 0.000001000.00000 73 D27 -0.00005 0.03288 0.000001000.00000 74 D28 0.00351 0.01226 0.000001000.00000 75 D29 -0.00005 0.02976 0.000001000.00000 76 D30 0.01602 0.01940 0.000001000.00000 77 D31 -0.05764 -0.05686 0.000001000.00000 78 D32 -0.05542 -0.02277 0.000001000.00000 79 D33 0.00407 -0.00430 0.000001000.00000 80 D34 0.00628 0.02979 0.000001000.00000 81 D35 -0.16647 -0.13215 0.000001000.00000 82 D36 -0.16425 -0.09806 0.000001000.00000 83 D37 -0.05406 -0.02475 0.000001000.00000 84 D38 0.00657 0.03255 0.000001000.00000 85 D39 -0.16422 -0.04811 0.000001000.00000 86 D40 -0.05341 -0.06010 0.000001000.00000 87 D41 0.00721 -0.00280 0.000001000.00000 88 D42 -0.16357 -0.08346 0.000001000.00000 RFO step: Lambda0=4.309462861D-06 Lambda=-8.51938462D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00884355 RMS(Int)= 0.00004458 Iteration 2 RMS(Cart)= 0.00004577 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60769 -0.00004 0.00000 0.00337 0.00336 2.61105 R2 4.02846 0.00203 0.00000 0.01605 0.01605 4.04451 R3 2.02949 0.00001 0.00000 0.00008 0.00008 2.02956 R4 2.02998 0.00007 0.00000 -0.00014 -0.00014 2.02984 R5 2.61522 -0.00017 0.00000 -0.00368 -0.00368 2.61154 R6 2.03405 0.00002 0.00000 0.00175 0.00175 2.03579 R7 4.00868 0.00055 0.00000 0.01626 0.01626 4.02494 R8 2.02975 0.00001 0.00000 -0.00012 -0.00012 2.02962 R9 2.03019 -0.00001 0.00000 -0.00034 -0.00034 2.02985 R10 2.61444 -0.00002 0.00000 -0.00217 -0.00217 2.61226 R11 2.03038 -0.00003 0.00000 -0.00039 -0.00039 2.02999 R12 2.02962 -0.00001 0.00000 -0.00047 -0.00047 2.02915 R13 2.60985 -0.00063 0.00000 -0.00016 -0.00016 2.60969 R14 2.03597 -0.00087 0.00000 -0.00224 -0.00224 2.03374 R15 2.03026 0.00007 0.00000 0.00007 0.00007 2.03033 R16 2.02925 0.00004 0.00000 0.00005 0.00005 2.02930 A1 1.80375 -0.00012 0.00000 -0.00298 -0.00299 1.80076 A2 2.09031 -0.00039 0.00000 -0.00810 -0.00809 2.08222 A3 2.07702 0.00013 0.00000 0.00225 0.00223 2.07925 A4 1.75213 0.00081 0.00000 0.01112 0.01113 1.76326 A5 1.60196 -0.00047 0.00000 -0.00229 -0.00227 1.59969 A6 1.99979 0.00016 0.00000 0.00336 0.00335 2.00314 A7 2.12299 0.00041 0.00000 0.00124 0.00121 2.12420 A8 2.05288 -0.00074 0.00000 -0.00907 -0.00906 2.04383 A9 2.04411 0.00033 0.00000 0.00712 0.00713 2.05124 A10 1.80752 0.00015 0.00000 -0.00310 -0.00311 1.80441 A11 2.08356 -0.00013 0.00000 0.00128 0.00128 2.08484 A12 2.07800 -0.00023 0.00000 -0.00051 -0.00052 2.07748 A13 1.76088 0.00039 0.00000 -0.00049 -0.00048 1.76040 A14 1.60148 0.00004 0.00000 -0.00128 -0.00129 1.60019 A15 1.99959 0.00006 0.00000 0.00180 0.00180 2.00139 A16 1.80765 0.00022 0.00000 0.00051 0.00049 1.80813 A17 1.60156 0.00006 0.00000 -0.00544 -0.00543 1.59613 A18 1.76229 0.00017 0.00000 -0.00442 -0.00441 1.75788 A19 2.07040 -0.00021 0.00000 -0.00010 -0.00011 2.07030 A20 2.08921 -0.00004 0.00000 0.00425 0.00425 2.09346 A21 2.00037 0.00002 0.00000 0.00041 0.00038 2.00076 A22 2.11448 0.00050 0.00000 0.00039 0.00036 2.11484 A23 2.05314 -0.00028 0.00000 0.00117 0.00113 2.05427 A24 2.05442 -0.00026 0.00000 0.00328 0.00324 2.05766 A25 1.80476 -0.00005 0.00000 -0.00043 -0.00043 1.80433 A26 1.60240 -0.00061 0.00000 -0.00934 -0.00934 1.59306 A27 1.75968 0.00041 0.00000 0.00860 0.00861 1.76829 A28 2.06744 0.00041 0.00000 0.00080 0.00079 2.06823 A29 2.09383 -0.00031 0.00000 -0.00103 -0.00105 2.09278 A30 2.00100 0.00004 0.00000 0.00067 0.00069 2.00169 D1 1.12691 -0.00040 0.00000 0.00020 0.00021 1.12712 D2 -1.62937 -0.00046 0.00000 0.00081 0.00081 -1.62856 D3 3.05444 0.00034 0.00000 0.00817 0.00817 3.06261 D4 0.29816 0.00028 0.00000 0.00878 0.00877 0.30693 D5 -0.61285 0.00019 0.00000 0.00397 0.00398 -0.60887 D6 2.91405 0.00013 0.00000 0.00458 0.00458 2.91864 D7 0.00033 0.00001 0.00000 0.00929 0.00930 0.00963 D8 -2.09130 -0.00023 0.00000 0.01127 0.01126 -2.08004 D9 2.17564 -0.00018 0.00000 0.01161 0.01163 2.18727 D10 -2.16757 0.00015 0.00000 0.01474 0.01475 -2.15282 D11 2.02399 -0.00008 0.00000 0.01671 0.01671 2.04069 D12 0.00774 -0.00004 0.00000 0.01706 0.01708 0.02482 D13 2.10164 -0.00001 0.00000 0.01044 0.01045 2.11209 D14 0.01001 -0.00025 0.00000 0.01242 0.01240 0.02242 D15 -2.00623 -0.00020 0.00000 0.01276 0.01278 -1.99346 D16 -1.12351 0.00027 0.00000 -0.00966 -0.00965 -1.13316 D17 -3.06136 -0.00026 0.00000 -0.00751 -0.00750 -3.06886 D18 0.61827 0.00033 0.00000 -0.01325 -0.01324 0.60503 D19 1.63461 0.00011 0.00000 -0.01366 -0.01365 1.62096 D20 -0.30324 -0.00042 0.00000 -0.01150 -0.01150 -0.31474 D21 -2.90679 0.00017 0.00000 -0.01724 -0.01725 -2.92403 D22 -0.01142 0.00011 0.00000 0.01063 0.01063 -0.00079 D23 2.08355 -0.00005 0.00000 0.00901 0.00900 2.09255 D24 -2.18389 0.00000 0.00000 0.00762 0.00763 -2.17626 D25 2.15417 0.00019 0.00000 0.01061 0.01061 2.16478 D26 -2.03404 0.00002 0.00000 0.00898 0.00898 -2.02506 D27 -0.01830 0.00008 0.00000 0.00760 0.00760 -0.01070 D28 -2.11427 0.00031 0.00000 0.01210 0.01210 -2.10217 D29 -0.01930 0.00015 0.00000 0.01047 0.01047 -0.00883 D30 1.99644 0.00020 0.00000 0.00909 0.00909 2.00554 D31 1.13774 -0.00030 0.00000 -0.00401 -0.00401 1.13373 D32 -1.62689 -0.00014 0.00000 -0.01902 -0.01901 -1.64591 D33 -0.60164 -0.00043 0.00000 0.00219 0.00219 -0.59945 D34 2.91691 -0.00026 0.00000 -0.01283 -0.01282 2.90409 D35 3.08014 0.00004 0.00000 -0.00712 -0.00713 3.07301 D36 0.31551 0.00021 0.00000 -0.02213 -0.02214 0.29337 D37 -1.13094 0.00045 0.00000 -0.00508 -0.00508 -1.13602 D38 0.60674 -0.00017 0.00000 -0.01614 -0.01614 0.59060 D39 -3.07026 0.00012 0.00000 -0.01503 -0.01503 -3.08528 D40 1.63342 0.00028 0.00000 0.00950 0.00951 1.64294 D41 -2.91208 -0.00034 0.00000 -0.00155 -0.00154 -2.91362 D42 -0.30589 -0.00005 0.00000 -0.00044 -0.00043 -0.30633 Item Value Threshold Converged? Maximum Force 0.002029 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.034834 0.001800 NO RMS Displacement 0.008846 0.001200 NO Predicted change in Energy=-4.072870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669842 2.719976 0.046269 2 6 0 1.406806 1.554075 -0.035482 3 6 0 0.868632 0.389063 -0.548262 4 6 0 -0.665855 -0.100375 0.845403 5 6 0 -0.591810 0.915196 1.780293 6 6 0 -0.876952 2.222727 1.439429 7 1 0 1.101655 3.582780 0.518055 8 1 0 2.256364 1.463418 0.620719 9 1 0 0.002926 0.742548 2.660465 10 1 0 -1.634785 2.406247 0.700272 11 1 0 -0.762931 3.003102 2.168251 12 1 0 -0.048959 2.939158 -0.721241 13 1 0 1.451145 -0.513151 -0.533094 14 1 0 0.160774 0.452239 -1.353705 15 1 0 -1.417432 -0.041481 0.080146 16 1 0 -0.379258 -1.099374 1.115344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381710 0.000000 3 C 2.413740 1.381965 0.000000 4 C 3.221348 2.794475 2.129906 0.000000 5 C 2.802826 2.774829 2.798549 1.382349 0.000000 6 C 2.140262 2.799644 3.218742 2.407122 1.380989 7 H 1.073999 2.124891 3.375079 4.098399 3.402509 8 H 2.103801 1.077296 2.108685 3.321941 3.123661 9 H 3.344999 3.146043 3.342204 2.110033 1.076207 10 H 2.416082 3.243271 3.448907 2.691290 2.116004 11 H 2.576006 3.415242 4.107876 3.375045 2.130527 12 H 1.074146 2.123199 2.715673 3.474723 3.263247 13 H 3.376270 2.126736 1.074030 2.559751 3.400824 14 H 2.713247 2.122346 1.074148 2.413457 3.256172 15 H 3.461720 3.245842 2.409637 1.074223 2.118345 16 H 4.102556 3.399297 2.557393 1.073781 2.132095 6 7 8 9 10 6 C 0.000000 7 H 2.571684 0.000000 8 H 3.326335 2.415696 0.000000 9 H 2.110935 3.723445 3.123812 0.000000 10 H 1.074404 2.984214 4.004534 3.048335 0.000000 11 H 1.073857 2.556532 3.725805 2.436989 1.808682 12 H 2.422259 1.809424 3.048472 4.032831 2.195344 13 H 4.098281 4.243077 2.426208 3.724639 4.423464 14 H 3.465992 3.766832 3.051611 4.027748 3.355741 15 H 2.695628 4.435406 4.006708 3.047977 2.534398 16 H 3.374772 4.946961 3.709321 2.434366 3.746734 11 12 13 14 15 11 H 0.000000 12 H 2.977081 0.000000 13 H 4.956151 3.768839 0.000000 14 H 4.445707 2.574639 1.808435 0.000000 15 H 3.749406 3.376262 2.971071 2.188703 0.000000 16 H 4.252779 4.448807 2.532071 2.965694 1.807921 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 -1.073769 1.205317 0.176106 2 6 0 -1.386975 -0.003774 -0.414761 3 6 0 -1.062839 -1.208395 0.179926 4 6 0 1.067056 -1.201744 0.178271 5 6 0 1.387842 0.003678 -0.417500 6 6 0 1.066483 1.205374 0.182322 7 1 0 -1.277691 2.117406 -0.353028 8 1 0 -1.549666 -0.002081 -1.479700 9 1 0 1.574139 0.003935 -1.477459 10 1 0 1.087286 1.264739 1.254883 11 1 0 1.278628 2.129270 -0.322236 12 1 0 -1.107911 1.288671 1.246469 13 1 0 -1.262804 -2.125630 -0.341835 14 1 0 -1.093334 -1.285923 1.250838 15 1 0 1.095308 -1.269641 1.249973 16 1 0 1.269254 -2.123482 -0.334096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387666 3.7701577 2.3875897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9965611584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602757009 A.U. after 12 cycles Convg = 0.2084D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001947454 -0.000353298 -0.000151633 2 6 -0.000744673 0.001690656 0.000485270 3 6 0.000250716 -0.000941196 0.000673751 4 6 0.000975862 -0.000269962 -0.000844868 5 6 -0.001515011 0.000130842 0.000039085 6 6 -0.000873359 -0.000775597 0.000849049 7 1 -0.000354797 0.000307981 -0.000165819 8 1 -0.000201090 -0.000383105 -0.000887206 9 1 0.000311078 0.000334913 -0.000239801 10 1 0.000127263 0.000363871 0.000030565 11 1 0.000492317 -0.000006500 -0.000039892 12 1 -0.000162046 -0.000251807 0.000093870 13 1 0.000002165 -0.000020581 -0.000319912 14 1 0.000249385 0.000350218 -0.000250705 15 1 -0.000163557 -0.000174660 0.000059599 16 1 -0.000341708 -0.000001776 0.000668646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947454 RMS 0.000613827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000838103 RMS 0.000278604 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 21 22 23 24 25 26 27 28 29 30 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 --- -0.17332 0.00142 0.01189 0.01527 0.01670 Eigenvalues --- 0.01833 0.02877 0.03170 0.03973 0.04296 Eigenvalues --- 0.04701 0.05141 0.05736 0.06007 0.06128 Eigenvalues --- 0.06331 0.06904 0.07104 0.07494 0.07619 Eigenvalues --- 0.08760 0.09345 0.10183 0.11912 0.14959 Eigenvalues --- 0.17518 0.18886 0.29154 0.29792 0.32810 Eigenvalues --- 0.34903 0.35066 0.35239 0.35522 0.35723 Eigenvalues --- 0.35887 0.35952 0.36046 0.39975 0.42007 Eigenvalues --- 0.43539 0.494611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60921 -0.52242 -0.24331 -0.22962 0.20584 R13 D35 A1 A10 D42 1 0.19367 -0.13422 0.09879 -0.09661 -0.09358 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05327 0.20584 -0.00067 -0.17332 2 R2 -0.58355 -0.52242 -0.00001 0.00142 3 R3 0.00405 -0.00257 -0.00012 0.01189 4 R4 0.00297 -0.00153 -0.00003 0.01527 5 R5 -0.05339 -0.24331 -0.00033 0.01670 6 R6 -0.00004 -0.01772 -0.00028 0.01833 7 R7 0.58201 0.60921 0.00026 0.02877 8 R8 -0.00415 0.00156 0.00018 0.03170 9 R9 -0.00306 0.00366 0.00023 0.03973 10 R10 -0.05318 -0.22962 0.00012 0.04296 11 R11 -0.00306 0.00232 0.00014 0.04701 12 R12 -0.00415 0.00046 0.00021 0.05141 13 R13 0.05298 0.19367 -0.00016 0.05736 14 R14 -0.00004 -0.00144 -0.00003 0.06007 15 R15 0.00297 -0.00269 -0.00028 0.06128 16 R16 0.00405 -0.00182 -0.00011 0.06331 17 A1 0.11055 0.09879 -0.00011 0.06904 18 A2 -0.04414 -0.01955 0.00049 0.07104 19 A3 -0.01477 -0.04684 -0.00008 0.07494 20 A4 0.04338 -0.01281 0.00004 0.07619 21 A5 -0.00036 0.04355 0.00018 0.08760 22 A6 -0.02099 -0.00106 -0.00031 0.09345 23 A7 -0.00045 0.02281 0.00049 0.10183 24 A8 -0.00656 -0.01721 -0.00050 0.11912 25 A9 0.00685 -0.00284 -0.00034 0.14959 26 A10 -0.10956 -0.09661 -0.00041 0.17518 27 A11 0.04437 0.04981 0.00034 0.18886 28 A12 0.01483 0.01628 0.00070 0.29154 29 A13 -0.04337 0.01358 0.00101 0.29792 30 A14 -0.00059 -0.02757 -0.00040 0.32810 31 A15 0.02101 -0.00984 -0.00001 0.34903 32 A16 -0.10925 -0.08919 0.00004 0.35066 33 A17 -0.00143 -0.00292 -0.00004 0.35239 34 A18 -0.04247 -0.02328 0.00008 0.35522 35 A19 0.01489 0.03351 -0.00007 0.35723 36 A20 0.04415 0.03348 -0.00003 0.35887 37 A21 0.02087 -0.00708 -0.00012 0.35952 38 A22 0.00029 0.03811 0.00007 0.36046 39 A23 0.00676 -0.02822 0.00090 0.39975 40 A24 -0.00720 -0.02507 -0.00108 0.42007 41 A25 0.11010 0.08141 0.00006 0.43539 42 A26 0.00079 0.01899 -0.00093 0.49461 43 A27 0.04240 -0.01961 0.000001000.00000 44 A28 -0.01433 -0.00735 0.000001000.00000 45 A29 -0.04511 -0.02958 0.000001000.00000 46 A30 -0.02107 -0.00502 0.000001000.00000 47 D1 0.05493 0.04422 0.000001000.00000 48 D2 0.05394 0.03726 0.000001000.00000 49 D3 0.16438 0.08746 0.000001000.00000 50 D4 0.16339 0.08051 0.000001000.00000 51 D5 -0.00655 -0.05188 0.000001000.00000 52 D6 -0.00753 -0.05884 0.000001000.00000 53 D7 -0.00026 -0.01592 0.000001000.00000 54 D8 -0.00335 -0.02685 0.000001000.00000 55 D9 0.01300 -0.02376 0.000001000.00000 56 D10 -0.01300 -0.02787 0.000001000.00000 57 D11 -0.01609 -0.03881 0.000001000.00000 58 D12 0.00026 -0.03572 0.000001000.00000 59 D13 0.00318 -0.03520 0.000001000.00000 60 D14 0.00009 -0.04614 0.000001000.00000 61 D15 0.01645 -0.04304 0.000001000.00000 62 D16 0.05668 0.06266 0.000001000.00000 63 D17 0.16582 0.08956 0.000001000.00000 64 D18 -0.00512 -0.02300 0.000001000.00000 65 D19 0.05484 0.06666 0.000001000.00000 66 D20 0.16398 0.09355 0.000001000.00000 67 D21 -0.00696 -0.01901 0.000001000.00000 68 D22 -0.00045 0.00106 0.000001000.00000 69 D23 -0.00376 0.02010 0.000001000.00000 70 D24 0.01230 0.00946 0.000001000.00000 71 D25 -0.01274 0.02360 0.000001000.00000 72 D26 -0.01605 0.04264 0.000001000.00000 73 D27 0.00001 0.03200 0.000001000.00000 74 D28 0.00329 0.00895 0.000001000.00000 75 D29 -0.00002 0.02799 0.000001000.00000 76 D30 0.01604 0.01735 0.000001000.00000 77 D31 -0.05675 -0.05782 0.000001000.00000 78 D32 -0.05486 -0.00527 0.000001000.00000 79 D33 0.00471 -0.01271 0.000001000.00000 80 D34 0.00659 0.03983 0.000001000.00000 81 D35 -0.16626 -0.13422 0.000001000.00000 82 D36 -0.16437 -0.08167 0.000001000.00000 83 D37 -0.05476 -0.02112 0.000001000.00000 84 D38 0.00612 0.04675 0.000001000.00000 85 D39 -0.16452 -0.04034 0.000001000.00000 86 D40 -0.05386 -0.07436 0.000001000.00000 87 D41 0.00703 -0.00649 0.000001000.00000 88 D42 -0.16361 -0.09358 0.000001000.00000 RFO step: Lambda0=2.596661019D-06 Lambda=-4.43287931D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302228 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 -0.00084 0.00000 -0.00165 -0.00165 2.60940 R2 4.04451 0.00081 0.00000 -0.00107 -0.00107 4.04344 R3 2.02956 0.00003 0.00000 -0.00012 -0.00012 2.02945 R4 2.02984 -0.00001 0.00000 0.00009 0.00009 2.02993 R5 2.61154 0.00046 0.00000 0.00094 0.00094 2.61248 R6 2.03579 -0.00067 0.00000 -0.00134 -0.00134 2.03445 R7 4.02494 0.00034 0.00000 0.00204 0.00204 4.02698 R8 2.02962 0.00001 0.00000 -0.00012 -0.00012 2.02950 R9 2.02985 0.00004 0.00000 0.00018 0.00018 2.03003 R10 2.61226 0.00036 0.00000 0.00037 0.00037 2.61263 R11 2.02999 0.00006 0.00000 0.00003 0.00003 2.03002 R12 2.02915 0.00008 0.00000 0.00026 0.00026 2.02941 R13 2.60969 -0.00037 0.00000 -0.00004 -0.00004 2.60965 R14 2.03374 -0.00008 0.00000 0.00084 0.00084 2.03457 R15 2.03033 -0.00005 0.00000 -0.00025 -0.00025 2.03008 R16 2.02930 0.00002 0.00000 -0.00002 -0.00002 2.02928 A1 1.80076 -0.00008 0.00000 0.00124 0.00124 1.80200 A2 2.08222 0.00022 0.00000 0.00530 0.00530 2.08752 A3 2.07925 -0.00003 0.00000 -0.00199 -0.00199 2.07726 A4 1.76326 0.00010 0.00000 -0.00307 -0.00307 1.76019 A5 1.59969 -0.00026 0.00000 -0.00247 -0.00247 1.59722 A6 2.00314 -0.00008 0.00000 -0.00148 -0.00148 2.00166 A7 2.12420 0.00067 0.00000 -0.00034 -0.00034 2.12386 A8 2.04383 0.00021 0.00000 0.00593 0.00592 2.04975 A9 2.05124 -0.00084 0.00000 -0.00301 -0.00302 2.04822 A10 1.80441 0.00001 0.00000 0.00008 0.00008 1.80448 A11 2.08484 0.00000 0.00000 0.00222 0.00222 2.08706 A12 2.07748 -0.00018 0.00000 -0.00122 -0.00122 2.07626 A13 1.76040 0.00027 0.00000 -0.00049 -0.00049 1.75991 A14 1.60019 0.00010 0.00000 -0.00120 -0.00120 1.59899 A15 2.00139 -0.00001 0.00000 -0.00033 -0.00033 2.00106 A16 1.80813 -0.00012 0.00000 -0.00190 -0.00189 1.80624 A17 1.59613 0.00008 0.00000 0.00116 0.00116 1.59729 A18 1.75788 0.00055 0.00000 0.00258 0.00257 1.76045 A19 2.07030 -0.00001 0.00000 0.00194 0.00194 2.07223 A20 2.09346 -0.00028 0.00000 -0.00324 -0.00324 2.09022 A21 2.00076 0.00004 0.00000 0.00062 0.00061 2.00137 A22 2.11484 0.00060 0.00000 0.00248 0.00248 2.11732 A23 2.05427 -0.00014 0.00000 -0.00011 -0.00011 2.05416 A24 2.05766 -0.00053 0.00000 -0.00291 -0.00291 2.05475 A25 1.80433 -0.00003 0.00000 -0.00155 -0.00155 1.80278 A26 1.59306 -0.00013 0.00000 0.00256 0.00256 1.59562 A27 1.76829 -0.00018 0.00000 -0.00479 -0.00480 1.76349 A28 2.06823 0.00016 0.00000 0.00220 0.00220 2.07043 A29 2.09278 0.00003 0.00000 -0.00054 -0.00055 2.09224 A30 2.00169 -0.00001 0.00000 0.00048 0.00048 2.00217 D1 1.12712 -0.00028 0.00000 0.00026 0.00026 1.12738 D2 -1.62856 -0.00023 0.00000 -0.00661 -0.00662 -1.63518 D3 3.06261 -0.00012 0.00000 -0.00022 -0.00021 3.06240 D4 0.30693 -0.00007 0.00000 -0.00709 -0.00710 0.29983 D5 -0.60887 0.00009 0.00000 0.00311 0.00312 -0.60575 D6 2.91864 0.00014 0.00000 -0.00376 -0.00377 2.91487 D7 0.00963 0.00006 0.00000 -0.00102 -0.00103 0.00861 D8 -2.08004 -0.00007 0.00000 -0.00379 -0.00379 -2.08384 D9 2.18727 0.00000 0.00000 -0.00430 -0.00430 2.18297 D10 -2.15282 -0.00020 0.00000 -0.00606 -0.00606 -2.15888 D11 2.04069 -0.00032 0.00000 -0.00883 -0.00883 2.03186 D12 0.02482 -0.00026 0.00000 -0.00934 -0.00933 0.01549 D13 2.11209 -0.00007 0.00000 -0.00359 -0.00360 2.10849 D14 0.02242 -0.00019 0.00000 -0.00636 -0.00637 0.01605 D15 -1.99346 -0.00013 0.00000 -0.00687 -0.00687 -2.00033 D16 -1.13316 0.00017 0.00000 0.00004 0.00004 -1.13312 D17 -3.06886 -0.00016 0.00000 -0.00045 -0.00045 -3.06931 D18 0.60503 0.00024 0.00000 -0.00175 -0.00174 0.60329 D19 1.62096 0.00035 0.00000 0.00881 0.00880 1.62976 D20 -0.31474 0.00002 0.00000 0.00832 0.00831 -0.30642 D21 -2.92403 0.00041 0.00000 0.00703 0.00702 -2.91702 D22 -0.00079 -0.00001 0.00000 0.00108 0.00108 0.00029 D23 2.09255 -0.00001 0.00000 0.00312 0.00312 2.09568 D24 -2.17626 0.00012 0.00000 0.00432 0.00432 -2.17195 D25 2.16478 0.00010 0.00000 0.00335 0.00335 2.16813 D26 -2.02506 0.00010 0.00000 0.00539 0.00539 -2.01967 D27 -0.01070 0.00022 0.00000 0.00659 0.00659 -0.00411 D28 -2.10217 0.00015 0.00000 0.00269 0.00269 -2.09949 D29 -0.00883 0.00015 0.00000 0.00473 0.00473 -0.00411 D30 2.00554 0.00027 0.00000 0.00592 0.00592 2.01146 D31 1.13373 -0.00030 0.00000 0.00070 0.00070 1.13443 D32 -1.64591 0.00005 0.00000 0.00301 0.00301 -1.64289 D33 -0.59945 -0.00032 0.00000 -0.00021 -0.00021 -0.59966 D34 2.90409 0.00002 0.00000 0.00211 0.00211 2.90621 D35 3.07301 0.00017 0.00000 0.00101 0.00102 3.07402 D36 0.29337 0.00052 0.00000 0.00333 0.00333 0.29670 D37 -1.13602 0.00019 0.00000 -0.00115 -0.00115 -1.13717 D38 0.59060 0.00007 0.00000 0.00168 0.00168 0.59228 D39 -3.08528 0.00042 0.00000 0.00621 0.00621 -3.07907 D40 1.64294 -0.00008 0.00000 -0.00291 -0.00291 1.64003 D41 -2.91362 -0.00020 0.00000 -0.00008 -0.00008 -2.91370 D42 -0.30633 0.00015 0.00000 0.00445 0.00445 -0.30187 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.010063 0.001800 NO RMS Displacement 0.003022 0.001200 NO Predicted change in Energy=-2.088337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670427 2.719412 0.048266 2 6 0 1.407569 1.554636 -0.033147 3 6 0 0.870030 0.389500 -0.547650 4 6 0 -0.667046 -0.101515 0.844258 5 6 0 -0.593413 0.915364 1.778051 6 6 0 -0.878330 2.223338 1.438792 7 1 0 1.096330 3.584934 0.520300 8 1 0 2.260773 1.460996 0.616710 9 1 0 0.003352 0.744633 2.657765 10 1 0 -1.636984 2.410261 0.701521 11 1 0 -0.758255 3.003189 2.167188 12 1 0 -0.049002 2.935522 -0.719594 13 1 0 1.450977 -0.513668 -0.533808 14 1 0 0.162012 0.454555 -1.352932 15 1 0 -1.418048 -0.045711 0.078182 16 1 0 -0.380232 -1.099300 1.118960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380836 0.000000 3 C 2.413181 1.382463 0.000000 4 C 3.221811 2.795837 2.130987 0.000000 5 C 2.800721 2.773633 2.797693 1.382547 0.000000 6 C 2.139697 2.799840 3.219577 2.408953 1.380966 7 H 1.073936 2.127272 3.376763 4.099312 3.400555 8 H 2.106168 1.076587 2.106657 3.326461 3.129347 9 H 3.339794 3.141486 3.339451 2.110499 1.076650 10 H 2.417945 3.246711 3.453841 2.696326 2.117232 11 H 2.571282 3.410363 4.105244 3.376041 2.130167 12 H 1.074193 2.121239 2.712270 3.471485 3.258167 13 H 3.376517 2.128480 1.073966 2.560265 3.400935 14 H 2.711349 2.122127 1.074244 2.413337 3.253624 15 H 3.465331 3.249248 2.411716 1.074240 2.119727 16 H 4.102782 3.401023 2.560716 1.073916 2.130427 6 7 8 9 10 6 C 0.000000 7 H 2.568435 0.000000 8 H 3.333310 2.424116 0.000000 9 H 2.109461 3.718960 3.126504 0.000000 10 H 1.074274 2.980554 4.012581 3.048263 0.000000 11 H 1.073846 2.547578 3.727852 2.433472 1.808841 12 H 2.419426 1.808551 3.048770 4.026076 2.194802 13 H 4.099759 4.246817 2.424614 3.723584 4.428420 14 H 3.464769 3.765796 3.049133 4.024302 3.358861 15 H 2.700210 4.438372 4.011720 3.049470 2.543282 16 H 3.374954 4.947795 3.712449 2.432107 3.751092 11 12 13 14 15 11 H 0.000000 12 H 2.973404 0.000000 13 H 4.954227 3.765815 0.000000 14 H 4.442259 2.569210 1.808273 0.000000 15 H 3.754339 3.376164 2.970660 2.189735 0.000000 16 H 4.251129 4.446322 2.535337 2.969637 1.808405 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 -1.072290 1.205451 0.176168 2 6 0 -1.387048 -0.002358 -0.414453 3 6 0 -1.063733 -1.207711 0.180353 4 6 0 1.067248 -1.203374 0.177745 5 6 0 1.386579 0.003029 -0.417280 6 6 0 1.067398 1.205575 0.181949 7 1 0 -1.273109 2.120830 -0.348324 8 1 0 -1.557710 -0.005311 -1.477423 9 1 0 1.568778 0.004873 -1.478399 10 1 0 1.091159 1.268680 1.254105 11 1 0 1.274367 2.128315 -0.326834 12 1 0 -1.103564 1.285741 1.246899 13 1 0 -1.264390 -2.125968 -0.339209 14 1 0 -1.092556 -1.283441 1.251537 15 1 0 1.097160 -1.274590 1.249204 16 1 0 1.270945 -2.122796 -0.338458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370005 3.7713615 2.3873302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9928862745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602783145 A.U. after 11 cycles Convg = 0.2900D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166658 0.000079275 -0.000318565 2 6 -0.000060204 0.000501777 -0.000423941 3 6 -0.000353909 -0.000513098 0.000665149 4 6 0.001123060 -0.000135673 -0.000373407 5 6 -0.001567608 0.000403458 0.000280572 6 6 -0.000593285 -0.000900853 0.000944347 7 1 0.000115110 0.000073898 -0.000210889 8 1 -0.000098542 0.000088097 -0.000127088 9 1 0.000130360 0.000145499 -0.000513936 10 1 0.000120236 0.000285898 -0.000072521 11 1 0.000195984 -0.000088772 0.000085993 12 1 -0.000153090 -0.000216915 0.000079860 13 1 0.000208322 0.000120613 -0.000295311 14 1 0.000216180 0.000249828 -0.000190487 15 1 -0.000156193 -0.000088338 0.000127543 16 1 -0.000293079 -0.000004694 0.000342681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567608 RMS 0.000458298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001111434 RMS 0.000221710 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 21 22 23 24 25 26 27 28 29 30 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 --- -0.16905 0.00214 0.00950 0.01474 0.01665 Eigenvalues --- 0.01803 0.02816 0.03176 0.04001 0.04289 Eigenvalues --- 0.04724 0.05208 0.05743 0.06008 0.06146 Eigenvalues --- 0.06349 0.06931 0.07248 0.07497 0.07625 Eigenvalues --- 0.08758 0.09342 0.10386 0.12003 0.14878 Eigenvalues --- 0.17665 0.18687 0.28778 0.29336 0.32884 Eigenvalues --- 0.34903 0.35067 0.35239 0.35523 0.35724 Eigenvalues --- 0.35887 0.35954 0.36047 0.39731 0.41466 Eigenvalues --- 0.43557 0.488661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.59035 -0.53834 -0.24385 -0.22973 0.20886 R13 D35 D42 D4 A1 1 0.19540 -0.13867 -0.12101 0.10884 0.09804 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.20886 -0.00076 -0.16905 2 R2 -0.58360 -0.53834 -0.00006 0.00214 3 R3 0.00405 -0.00187 0.00031 0.00950 4 R4 0.00296 -0.00151 -0.00022 0.01474 5 R5 -0.05337 -0.24385 0.00009 0.01665 6 R6 -0.00004 -0.01686 0.00001 0.01803 7 R7 0.58195 0.59035 0.00007 0.02816 8 R8 -0.00415 0.00225 0.00006 0.03176 9 R9 -0.00306 0.00370 0.00002 0.04001 10 R10 -0.05322 -0.22973 0.00006 0.04289 11 R11 -0.00306 0.00297 -0.00004 0.04724 12 R12 -0.00415 0.00013 -0.00002 0.05208 13 R13 0.05298 0.19540 -0.00002 0.05743 14 R14 -0.00004 -0.00301 0.00000 0.06008 15 R15 0.00296 -0.00171 -0.00002 0.06146 16 R16 0.00405 -0.00163 0.00001 0.06349 17 A1 0.11053 0.09804 0.00002 0.06931 18 A2 -0.04399 -0.03624 0.00002 0.07248 19 A3 -0.01448 -0.04077 -0.00002 0.07497 20 A4 0.04295 -0.00519 0.00001 0.07625 21 A5 -0.00029 0.05556 0.00005 0.08758 22 A6 -0.02076 0.00163 0.00007 0.09342 23 A7 -0.00040 0.02773 -0.00008 0.10386 24 A8 -0.00665 -0.03498 -0.00004 0.12003 25 A9 0.00689 -0.00175 -0.00020 0.14878 26 A10 -0.10944 -0.09344 0.00020 0.17665 27 A11 0.04431 0.03952 0.00048 0.18687 28 A12 0.01471 0.01981 0.00094 0.28778 29 A13 -0.04321 0.01937 0.00045 0.29336 30 A14 -0.00073 -0.02061 0.00015 0.32884 31 A15 0.02093 -0.01086 0.00000 0.34903 32 A16 -0.10923 -0.08230 0.00000 0.35067 33 A17 -0.00134 -0.00098 0.00001 0.35239 34 A18 -0.04275 -0.03097 0.00000 0.35523 35 A19 0.01496 0.02524 0.00000 0.35724 36 A20 0.04422 0.04442 -0.00001 0.35887 37 A21 0.02098 -0.01101 -0.00001 0.35954 38 A22 0.00022 0.03060 0.00003 0.36047 39 A23 0.00678 -0.02948 0.00062 0.39731 40 A24 -0.00715 -0.02068 0.00088 0.41466 41 A25 0.11025 0.09074 0.00006 0.43557 42 A26 0.00045 0.01835 -0.00099 0.48866 43 A27 0.04251 -0.00604 0.000001000.00000 44 A28 -0.01436 -0.01791 0.000001000.00000 45 A29 -0.04451 -0.02760 0.000001000.00000 46 A30 -0.02092 -0.00809 0.000001000.00000 47 D1 0.05466 0.03622 0.000001000.00000 48 D2 0.05373 0.06386 0.000001000.00000 49 D3 0.16452 0.08121 0.000001000.00000 50 D4 0.16359 0.10884 0.000001000.00000 51 D5 -0.00661 -0.07536 0.000001000.00000 52 D6 -0.00754 -0.04772 0.000001000.00000 53 D7 -0.00008 -0.01547 0.000001000.00000 54 D8 -0.00339 -0.01701 0.000001000.00000 55 D9 0.01284 -0.01216 0.000001000.00000 56 D10 -0.01281 -0.01186 0.000001000.00000 57 D11 -0.01613 -0.01340 0.000001000.00000 58 D12 0.00011 -0.00855 0.000001000.00000 59 D13 0.00336 -0.02540 0.000001000.00000 60 D14 0.00004 -0.02694 0.000001000.00000 61 D15 0.01627 -0.02210 0.000001000.00000 62 D16 0.05668 0.07474 0.000001000.00000 63 D17 0.16595 0.09730 0.000001000.00000 64 D18 -0.00504 0.00066 0.000001000.00000 65 D19 0.05481 0.04026 0.000001000.00000 66 D20 0.16408 0.06283 0.000001000.00000 67 D21 -0.00691 -0.03381 0.000001000.00000 68 D22 -0.00039 -0.01049 0.000001000.00000 69 D23 -0.00369 0.00159 0.000001000.00000 70 D24 0.01235 -0.01366 0.000001000.00000 71 D25 -0.01271 0.00436 0.000001000.00000 72 D26 -0.01602 0.01643 0.000001000.00000 73 D27 0.00002 0.00118 0.000001000.00000 74 D28 0.00329 -0.00905 0.000001000.00000 75 D29 -0.00001 0.00303 0.000001000.00000 76 D30 0.01603 -0.01223 0.000001000.00000 77 D31 -0.05690 -0.06320 0.000001000.00000 78 D32 -0.05499 0.00171 0.000001000.00000 79 D33 0.00471 -0.02148 0.000001000.00000 80 D34 0.00661 0.04344 0.000001000.00000 81 D35 -0.16617 -0.13867 0.000001000.00000 82 D36 -0.16426 -0.07375 0.000001000.00000 83 D37 -0.05466 -0.01075 0.000001000.00000 84 D38 0.00630 0.05874 0.000001000.00000 85 D39 -0.16457 -0.05432 0.000001000.00000 86 D40 -0.05378 -0.07744 0.000001000.00000 87 D41 0.00718 -0.00796 0.000001000.00000 88 D42 -0.16369 -0.12101 0.000001000.00000 RFO step: Lambda0=3.423120104D-06 Lambda=-2.62636578D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499842 RMS(Int)= 0.00001573 Iteration 2 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60940 -0.00045 0.00000 0.00060 0.00060 2.61000 R2 4.04344 0.00111 0.00000 0.00267 0.00267 4.04611 R3 2.02945 0.00001 0.00000 -0.00013 -0.00013 2.02931 R4 2.02993 0.00000 0.00000 0.00002 0.00002 2.02995 R5 2.61248 0.00011 0.00000 -0.00091 -0.00091 2.61157 R6 2.03445 -0.00016 0.00000 0.00006 0.00006 2.03452 R7 4.02698 0.00026 0.00000 0.00664 0.00664 4.03362 R8 2.02950 0.00001 0.00000 -0.00007 -0.00007 2.02943 R9 2.03003 0.00002 0.00000 0.00003 0.00003 2.03006 R10 2.61263 0.00011 0.00000 -0.00087 -0.00087 2.61177 R11 2.03002 0.00001 0.00000 -0.00012 -0.00012 2.02990 R12 2.02941 0.00001 0.00000 0.00004 0.00004 2.02944 R13 2.60965 -0.00057 0.00000 -0.00066 -0.00066 2.60899 R14 2.03457 -0.00037 0.00000 -0.00026 -0.00026 2.03432 R15 2.03008 0.00001 0.00000 -0.00016 -0.00016 2.02992 R16 2.02928 0.00002 0.00000 0.00007 0.00007 2.02935 A1 1.80200 -0.00004 0.00000 0.00137 0.00136 1.80336 A2 2.08752 -0.00011 0.00000 0.00214 0.00214 2.08966 A3 2.07726 0.00006 0.00000 -0.00253 -0.00253 2.07474 A4 1.76019 0.00032 0.00000 0.00100 0.00100 1.76119 A5 1.59722 -0.00026 0.00000 -0.00289 -0.00288 1.59433 A6 2.00166 0.00005 0.00000 0.00045 0.00045 2.00211 A7 2.12386 0.00035 0.00000 -0.00233 -0.00233 2.12153 A8 2.04975 -0.00025 0.00000 0.00049 0.00048 2.05023 A9 2.04822 -0.00011 0.00000 0.00415 0.00414 2.05236 A10 1.80448 0.00010 0.00000 0.00155 0.00155 1.80604 A11 2.08706 -0.00015 0.00000 0.00198 0.00197 2.08903 A12 2.07626 -0.00012 0.00000 -0.00272 -0.00271 2.07355 A13 1.75991 0.00029 0.00000 0.00211 0.00211 1.76202 A14 1.59899 0.00006 0.00000 -0.00321 -0.00322 1.59578 A15 2.00106 0.00004 0.00000 0.00029 0.00029 2.00135 A16 1.80624 0.00007 0.00000 -0.00278 -0.00278 1.80346 A17 1.59729 0.00003 0.00000 -0.00009 -0.00009 1.59720 A18 1.76045 0.00032 0.00000 0.00079 0.00078 1.76124 A19 2.07223 -0.00009 0.00000 0.00318 0.00317 2.07541 A20 2.09022 -0.00013 0.00000 -0.00247 -0.00247 2.08775 A21 2.00137 0.00002 0.00000 0.00059 0.00059 2.00196 A22 2.11732 0.00045 0.00000 0.00373 0.00372 2.12104 A23 2.05416 -0.00028 0.00000 -0.00344 -0.00343 2.05072 A24 2.05475 -0.00025 0.00000 -0.00052 -0.00051 2.05424 A25 1.80278 -0.00001 0.00000 -0.00116 -0.00117 1.80161 A26 1.59562 -0.00023 0.00000 0.00089 0.00089 1.59650 A27 1.76349 0.00008 0.00000 -0.00024 -0.00024 1.76325 A28 2.07043 0.00014 0.00000 0.00309 0.00309 2.07352 A29 2.09224 -0.00006 0.00000 -0.00307 -0.00307 2.08916 A30 2.00217 0.00000 0.00000 0.00049 0.00049 2.00266 D1 1.12738 -0.00028 0.00000 0.00279 0.00278 1.13017 D2 -1.63518 -0.00023 0.00000 -0.00498 -0.00498 -1.64016 D3 3.06240 0.00003 0.00000 0.00599 0.00599 3.06839 D4 0.29983 0.00009 0.00000 -0.00178 -0.00177 0.29806 D5 -0.60575 0.00004 0.00000 0.00623 0.00623 -0.59953 D6 2.91487 0.00009 0.00000 -0.00154 -0.00153 2.91333 D7 0.00861 -0.00005 0.00000 -0.00779 -0.00779 0.00082 D8 -2.08384 -0.00013 0.00000 -0.01106 -0.01106 -2.09490 D9 2.18297 -0.00009 0.00000 -0.01174 -0.01174 2.17123 D10 -2.15888 -0.00004 0.00000 -0.01109 -0.01109 -2.16997 D11 2.03186 -0.00012 0.00000 -0.01436 -0.01436 2.01750 D12 0.01549 -0.00008 0.00000 -0.01504 -0.01504 0.00045 D13 2.10849 -0.00007 0.00000 -0.01102 -0.01102 2.09747 D14 0.01605 -0.00015 0.00000 -0.01430 -0.01430 0.00175 D15 -2.00033 -0.00011 0.00000 -0.01497 -0.01497 -2.01530 D16 -1.13312 0.00022 0.00000 0.00244 0.00244 -1.13069 D17 -3.06931 -0.00015 0.00000 -0.00221 -0.00222 -3.07152 D18 0.60329 0.00032 0.00000 -0.00136 -0.00136 0.60192 D19 1.62976 0.00013 0.00000 0.00944 0.00945 1.63921 D20 -0.30642 -0.00024 0.00000 0.00479 0.00479 -0.30163 D21 -2.91702 0.00023 0.00000 0.00564 0.00565 -2.91137 D22 0.00029 0.00007 0.00000 -0.00246 -0.00246 -0.00217 D23 2.09568 0.00000 0.00000 0.00035 0.00035 2.09603 D24 -2.17195 0.00006 0.00000 0.00104 0.00104 -2.17091 D25 2.16813 0.00007 0.00000 0.00121 0.00122 2.16935 D26 -2.01967 -0.00001 0.00000 0.00403 0.00403 -2.01564 D27 -0.00411 0.00006 0.00000 0.00471 0.00471 0.00060 D28 -2.09949 0.00016 0.00000 0.00104 0.00104 -2.09844 D29 -0.00411 0.00008 0.00000 0.00385 0.00385 -0.00025 D30 2.01146 0.00014 0.00000 0.00454 0.00454 2.01600 D31 1.13443 -0.00029 0.00000 0.00243 0.00242 1.13685 D32 -1.64289 0.00002 0.00000 0.00328 0.00328 -1.63961 D33 -0.59966 -0.00033 0.00000 0.00313 0.00313 -0.59652 D34 2.90621 -0.00002 0.00000 0.00399 0.00399 2.91019 D35 3.07402 0.00009 0.00000 0.00027 0.00027 3.07429 D36 0.29670 0.00041 0.00000 0.00112 0.00112 0.29783 D37 -1.13717 0.00033 0.00000 0.00209 0.00209 -1.13508 D38 0.59228 0.00010 0.00000 0.00346 0.00346 0.59575 D39 -3.07907 0.00027 0.00000 0.00468 0.00467 -3.07440 D40 1.64003 0.00001 0.00000 0.00065 0.00065 1.64068 D41 -2.91370 -0.00022 0.00000 0.00203 0.00202 -2.91168 D42 -0.30187 -0.00005 0.00000 0.00324 0.00324 -0.29864 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.017767 0.001800 NO RMS Displacement 0.004998 0.001200 NO Predicted change in Energy=-1.144632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669836 2.718013 0.047226 2 6 0 1.410139 1.554668 -0.031267 3 6 0 0.873732 0.389400 -0.545359 4 6 0 -0.671323 -0.101906 0.842993 5 6 0 -0.596632 0.915063 1.775926 6 6 0 -0.878877 2.224318 1.440821 7 1 0 1.092917 3.588011 0.513372 8 1 0 2.266855 1.466660 0.614799 9 1 0 0.001213 0.741043 2.654094 10 1 0 -1.639104 2.418418 0.707160 11 1 0 -0.751767 3.000056 2.172464 12 1 0 -0.052255 2.926120 -0.720358 13 1 0 1.454106 -0.514114 -0.533015 14 1 0 0.165849 0.456628 -1.350605 15 1 0 -1.419108 -0.047127 0.073790 16 1 0 -0.385419 -1.099106 1.120819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381152 0.000000 3 C 2.411466 1.381981 0.000000 4 C 3.222405 2.800187 2.134502 0.000000 5 C 2.800531 2.775278 2.797616 1.382088 0.000000 6 C 2.141110 2.802689 3.222339 2.410766 1.380618 7 H 1.073866 2.128790 3.376399 4.103252 3.404890 8 H 2.106773 1.076619 2.108850 3.338467 3.138795 9 H 3.339345 3.139780 3.334882 2.107832 1.076514 10 H 2.420016 3.254109 3.464111 2.703162 2.118746 11 H 2.572380 3.408726 4.104185 3.375816 2.128029 12 H 1.074201 2.119982 2.706109 3.463560 3.251481 13 H 3.376152 2.129211 1.073929 2.565299 3.402834 14 H 2.705881 2.120047 1.074262 2.413440 3.250652 15 H 3.465601 3.252910 2.414750 1.074178 2.121213 16 H 4.103238 3.404973 2.564617 1.073935 2.128533 6 7 8 9 10 6 C 0.000000 7 H 2.570562 0.000000 8 H 3.339459 2.426633 0.000000 9 H 2.108719 3.725552 3.133429 0.000000 10 H 1.074187 2.978161 4.021305 3.048734 0.000000 11 H 1.073885 2.549733 3.726889 2.429421 1.809084 12 H 2.417958 1.808759 3.048105 4.020491 2.194005 13 H 4.103394 4.248860 2.429301 3.720750 4.439113 14 H 3.465291 3.760243 3.049132 4.018161 3.367622 15 H 2.705566 4.440465 4.021265 3.049016 2.555087 16 H 3.375063 4.952124 3.724751 2.426225 3.757102 11 12 13 14 15 11 H 0.000000 12 H 2.977113 0.000000 13 H 4.953270 3.760244 0.000000 14 H 4.441065 2.557962 1.808424 0.000000 15 H 3.759668 3.367366 2.973491 2.189694 0.000000 16 H 4.247740 4.438848 2.541895 2.971892 1.808713 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 -1.070303 1.205630 0.179312 2 6 0 -1.388910 0.000102 -0.414636 3 6 0 -1.066732 -1.205833 0.178486 4 6 0 1.067769 -1.205291 0.179337 5 6 0 1.386368 0.000353 -0.416551 6 6 0 1.070807 1.205473 0.178609 7 1 0 -1.273630 2.124390 -0.338109 8 1 0 -1.568139 0.001540 -1.476231 9 1 0 1.565287 -0.001811 -1.478089 10 1 0 1.098777 1.276571 1.250076 11 1 0 1.276103 2.124084 -0.338339 12 1 0 -1.095227 1.278615 1.250741 13 1 0 -1.270401 -2.124469 -0.339154 14 1 0 -1.093975 -1.279347 1.249884 15 1 0 1.095719 -1.278514 1.250652 16 1 0 1.271494 -2.123654 -0.338777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375579 3.7654136 2.3848205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9358534277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602794327 A.U. after 11 cycles Convg = 0.3518D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736237 -0.000158430 -0.000320026 2 6 0.000099879 0.001013343 -0.000354058 3 6 -0.000384372 -0.000534017 0.000361577 4 6 0.001168902 -0.000187554 -0.000220371 5 6 -0.001450531 -0.000195163 0.000181664 6 6 -0.000127117 -0.000350383 0.000896581 7 1 0.000157138 0.000011212 -0.000115483 8 1 -0.000293098 -0.000195305 -0.000038603 9 1 0.000142753 0.000303653 -0.000309615 10 1 0.000130286 0.000137237 -0.000119561 11 1 0.000005218 0.000040877 -0.000009748 12 1 -0.000079507 -0.000015151 0.000054349 13 1 0.000199400 0.000119437 -0.000159257 14 1 0.000150267 0.000040213 -0.000131326 15 1 -0.000194803 0.000035143 0.000179594 16 1 -0.000260653 -0.000065113 0.000104282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450531 RMS 0.000399799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000798747 RMS 0.000178000 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 21 22 23 24 25 26 27 28 29 30 31 32 33 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 --- -0.15536 0.00270 0.00937 0.01508 0.01699 Eigenvalues --- 0.02155 0.02804 0.03298 0.04104 0.04240 Eigenvalues --- 0.04729 0.05204 0.05757 0.06011 0.06147 Eigenvalues --- 0.06354 0.06964 0.07277 0.07495 0.07637 Eigenvalues --- 0.08744 0.09296 0.10420 0.12048 0.14733 Eigenvalues --- 0.17174 0.18025 0.26261 0.29229 0.32876 Eigenvalues --- 0.34903 0.35067 0.35240 0.35523 0.35724 Eigenvalues --- 0.35886 0.35955 0.36047 0.38629 0.40750 Eigenvalues --- 0.43584 0.478641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.57420 -0.53201 0.24188 0.22693 -0.20781 R13 D42 D35 D40 D5 1 -0.19542 0.15208 0.14909 0.11427 0.10932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.20781 0.00060 -0.15536 2 R2 -0.58346 0.57420 -0.00001 0.00270 3 R3 0.00406 0.00137 -0.00009 0.00937 4 R4 0.00297 0.00111 0.00000 0.01508 5 R5 -0.05335 0.24188 -0.00013 0.01699 6 R6 -0.00003 0.01850 0.00014 0.02155 7 R7 0.58214 -0.53201 -0.00004 0.02804 8 R8 -0.00414 -0.00282 0.00004 0.03298 9 R9 -0.00305 -0.00432 0.00012 0.04104 10 R10 -0.05321 0.22693 0.00006 0.04240 11 R11 -0.00305 -0.00406 -0.00012 0.04729 12 R12 -0.00414 -0.00052 -0.00001 0.05204 13 R13 0.05309 -0.19542 0.00009 0.05757 14 R14 -0.00003 0.00450 -0.00002 0.06011 15 R15 0.00297 0.00058 0.00001 0.06147 16 R16 0.00406 0.00158 -0.00005 0.06354 17 A1 0.11036 -0.09938 -0.00015 0.06964 18 A2 -0.04427 0.04254 0.00012 0.07277 19 A3 -0.01424 0.03985 0.00004 0.07495 20 A4 0.04280 0.01233 0.00008 0.07637 21 A5 0.00001 -0.07445 0.00010 0.08744 22 A6 -0.02072 -0.00109 0.00021 0.09296 23 A7 -0.00006 -0.02686 0.00019 0.10420 24 A8 -0.00686 0.03383 -0.00011 0.12048 25 A9 0.00679 0.00524 -0.00014 0.14733 26 A10 -0.10952 0.08830 0.00043 0.17174 27 A11 0.04454 -0.03784 0.00042 0.18025 28 A12 0.01466 -0.02337 0.00100 0.26261 29 A13 -0.04294 -0.01841 -0.00001 0.29229 30 A14 -0.00092 0.01550 -0.00001 0.32876 31 A15 0.02093 0.01757 0.00000 0.34903 32 A16 -0.10939 0.07658 -0.00001 0.35067 33 A17 -0.00092 -0.02616 0.00002 0.35240 34 A18 -0.04303 0.04495 0.00002 0.35523 35 A19 0.01470 -0.01616 -0.00003 0.35724 36 A20 0.04411 -0.04885 -0.00002 0.35886 37 A21 0.02089 0.01631 -0.00001 0.35955 38 A22 -0.00010 -0.02071 0.00002 0.36047 39 A23 0.00692 0.02954 -0.00082 0.38629 40 A24 -0.00695 0.02255 0.00020 0.40750 41 A25 0.11027 -0.09201 -0.00012 0.43584 42 A26 0.00026 -0.02996 -0.00028 0.47864 43 A27 0.04278 0.01376 0.000001000.00000 44 A28 -0.01449 0.02431 0.000001000.00000 45 A29 -0.04425 0.02049 0.000001000.00000 46 A30 -0.02089 0.01159 0.000001000.00000 47 D1 0.05474 -0.02533 0.000001000.00000 48 D2 0.05375 -0.06384 0.000001000.00000 49 D3 0.16465 -0.05970 0.000001000.00000 50 D4 0.16366 -0.09821 0.000001000.00000 51 D5 -0.00642 0.10932 0.000001000.00000 52 D6 -0.00741 0.07081 0.000001000.00000 53 D7 -0.00008 0.00731 0.000001000.00000 54 D8 -0.00337 0.00586 0.000001000.00000 55 D9 0.01280 -0.00087 0.000001000.00000 56 D10 -0.01292 -0.00538 0.000001000.00000 57 D11 -0.01620 -0.00684 0.000001000.00000 58 D12 -0.00003 -0.01356 0.000001000.00000 59 D13 0.00327 0.01102 0.000001000.00000 60 D14 -0.00001 0.00956 0.000001000.00000 61 D15 0.01616 0.00284 0.000001000.00000 62 D16 0.05646 -0.08145 0.000001000.00000 63 D17 0.16584 -0.10262 0.000001000.00000 64 D18 -0.00506 -0.01814 0.000001000.00000 65 D19 0.05467 -0.03711 0.000001000.00000 66 D20 0.16406 -0.05827 0.000001000.00000 67 D21 -0.00685 0.02620 0.000001000.00000 68 D22 0.00002 0.01381 0.000001000.00000 69 D23 -0.00338 0.00231 0.000001000.00000 70 D24 0.01262 0.01857 0.000001000.00000 71 D25 -0.01271 -0.00050 0.000001000.00000 72 D26 -0.01611 -0.01200 0.000001000.00000 73 D27 -0.00011 0.00426 0.000001000.00000 74 D28 0.00339 0.01882 0.000001000.00000 75 D29 0.00000 0.00732 0.000001000.00000 76 D30 0.01599 0.02358 0.000001000.00000 77 D31 -0.05666 0.06266 0.000001000.00000 78 D32 -0.05489 -0.03884 0.000001000.00000 79 D33 0.00505 0.05328 0.000001000.00000 80 D34 0.00683 -0.04822 0.000001000.00000 81 D35 -0.16592 0.14909 0.000001000.00000 82 D36 -0.16414 0.04759 0.000001000.00000 83 D37 -0.05492 0.01120 0.000001000.00000 84 D38 0.00626 -0.07115 0.000001000.00000 85 D39 -0.16468 0.04901 0.000001000.00000 86 D40 -0.05392 0.11427 0.000001000.00000 87 D41 0.00725 0.03191 0.000001000.00000 88 D42 -0.16369 0.15208 0.000001000.00000 RFO step: Lambda0=2.323424993D-06 Lambda=-1.35585225D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198704 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61000 -0.00045 0.00000 -0.00050 -0.00050 2.60950 R2 4.04611 0.00080 0.00000 0.00265 0.00265 4.04877 R3 2.02931 0.00002 0.00000 0.00000 0.00000 2.02931 R4 2.02995 0.00001 0.00000 0.00007 0.00007 2.03001 R5 2.61157 0.00032 0.00000 -0.00025 -0.00025 2.61132 R6 2.03452 -0.00024 0.00000 -0.00042 -0.00042 2.03410 R7 4.03362 0.00015 0.00000 0.00826 0.00826 4.04189 R8 2.02943 0.00001 0.00000 -0.00010 -0.00010 2.02933 R9 2.03006 0.00000 0.00000 -0.00005 -0.00005 2.03001 R10 2.61177 0.00013 0.00000 -0.00098 -0.00098 2.61079 R11 2.02990 0.00001 0.00000 -0.00003 -0.00003 2.02988 R12 2.02944 0.00002 0.00000 -0.00003 -0.00003 2.02942 R13 2.60899 -0.00013 0.00000 0.00135 0.00135 2.61034 R14 2.03432 -0.00022 0.00000 -0.00031 -0.00031 2.03401 R15 2.02992 0.00001 0.00000 -0.00008 -0.00008 2.02984 R16 2.02935 0.00002 0.00000 0.00006 0.00006 2.02941 A1 1.80336 -0.00004 0.00000 -0.00026 -0.00026 1.80310 A2 2.08966 -0.00009 0.00000 0.00043 0.00043 2.09009 A3 2.07474 0.00006 0.00000 -0.00134 -0.00134 2.07340 A4 1.76119 0.00021 0.00000 0.00170 0.00170 1.76289 A5 1.59433 -0.00012 0.00000 0.00060 0.00060 1.59494 A6 2.00211 0.00002 0.00000 -0.00016 -0.00016 2.00195 A7 2.12153 0.00038 0.00000 0.00182 0.00182 2.12334 A8 2.05023 -0.00003 0.00000 0.00139 0.00139 2.05162 A9 2.05236 -0.00037 0.00000 -0.00314 -0.00314 2.04923 A10 1.80604 0.00002 0.00000 -0.00194 -0.00194 1.80410 A11 2.08903 -0.00012 0.00000 0.00034 0.00034 2.08937 A12 2.07355 -0.00003 0.00000 0.00053 0.00053 2.07408 A13 1.76202 0.00019 0.00000 0.00087 0.00087 1.76289 A14 1.59578 0.00009 0.00000 -0.00132 -0.00132 1.59446 A15 2.00135 0.00000 0.00000 0.00036 0.00036 2.00172 A16 1.80346 0.00007 0.00000 0.00054 0.00053 1.80399 A17 1.59720 0.00003 0.00000 -0.00136 -0.00136 1.59584 A18 1.76124 0.00022 0.00000 0.00057 0.00057 1.76181 A19 2.07541 -0.00015 0.00000 -0.00064 -0.00064 2.07477 A20 2.08775 -0.00002 0.00000 0.00067 0.00067 2.08841 A21 2.00196 0.00000 0.00000 0.00002 0.00002 2.00199 A22 2.12104 0.00041 0.00000 0.00157 0.00157 2.12262 A23 2.05072 -0.00004 0.00000 0.00181 0.00181 2.05253 A24 2.05424 -0.00045 0.00000 -0.00381 -0.00381 2.05043 A25 1.80161 -0.00003 0.00000 0.00088 0.00088 1.80249 A26 1.59650 -0.00022 0.00000 -0.00294 -0.00294 1.59356 A27 1.76325 0.00009 0.00000 0.00035 0.00035 1.76360 A28 2.07352 0.00010 0.00000 0.00224 0.00224 2.07576 A29 2.08916 0.00000 0.00000 -0.00118 -0.00118 2.08799 A30 2.00266 -0.00003 0.00000 -0.00020 -0.00020 2.00246 D1 1.13017 -0.00020 0.00000 0.00169 0.00169 1.13185 D2 -1.64016 -0.00005 0.00000 0.00214 0.00214 -1.63802 D3 3.06839 -0.00001 0.00000 0.00383 0.00383 3.07222 D4 0.29806 0.00014 0.00000 0.00428 0.00428 0.30234 D5 -0.59953 -0.00005 0.00000 0.00157 0.00157 -0.59796 D6 2.91333 0.00010 0.00000 0.00202 0.00202 2.91536 D7 0.00082 -0.00002 0.00000 -0.00070 -0.00070 0.00012 D8 -2.09490 -0.00005 0.00000 -0.00234 -0.00234 -2.09724 D9 2.17123 0.00001 0.00000 -0.00150 -0.00150 2.16973 D10 -2.16997 0.00001 0.00000 -0.00179 -0.00179 -2.17176 D11 2.01750 -0.00002 0.00000 -0.00343 -0.00343 2.01407 D12 0.00045 0.00004 0.00000 -0.00259 -0.00259 -0.00214 D13 2.09747 0.00000 0.00000 -0.00196 -0.00196 2.09551 D14 0.00175 -0.00004 0.00000 -0.00360 -0.00360 -0.00185 D15 -2.01530 0.00003 0.00000 -0.00277 -0.00277 -2.01806 D16 -1.13069 0.00008 0.00000 -0.00128 -0.00128 -1.13196 D17 -3.07152 -0.00011 0.00000 -0.00117 -0.00117 -3.07269 D18 0.60192 0.00019 0.00000 -0.00382 -0.00382 0.59810 D19 1.63921 0.00000 0.00000 -0.00081 -0.00081 1.63839 D20 -0.30163 -0.00020 0.00000 -0.00070 -0.00070 -0.30233 D21 -2.91137 0.00010 0.00000 -0.00336 -0.00336 -2.91472 D22 -0.00217 0.00009 0.00000 0.00093 0.00093 -0.00123 D23 2.09603 -0.00004 0.00000 -0.00004 -0.00004 2.09599 D24 -2.17091 -0.00001 0.00000 -0.00025 -0.00025 -2.17116 D25 2.16935 0.00005 0.00000 0.00091 0.00091 2.17026 D26 -2.01564 -0.00009 0.00000 -0.00006 -0.00006 -2.01571 D27 0.00060 -0.00005 0.00000 -0.00028 -0.00028 0.00033 D28 -2.09844 0.00009 0.00000 0.00109 0.00109 -2.09736 D29 -0.00025 -0.00004 0.00000 0.00012 0.00012 -0.00013 D30 2.01600 -0.00001 0.00000 -0.00010 -0.00010 2.01590 D31 1.13685 -0.00033 0.00000 -0.00283 -0.00283 1.13402 D32 -1.63961 0.00001 0.00000 -0.00075 -0.00075 -1.64036 D33 -0.59652 -0.00037 0.00000 -0.00132 -0.00132 -0.59784 D34 2.91019 -0.00002 0.00000 0.00076 0.00076 2.91096 D35 3.07429 -0.00002 0.00000 -0.00143 -0.00143 3.07286 D36 0.29783 0.00033 0.00000 0.00065 0.00065 0.29848 D37 -1.13508 0.00030 0.00000 0.00221 0.00222 -1.13286 D38 0.59575 0.00005 0.00000 -0.00002 -0.00002 0.59572 D39 -3.07440 0.00020 0.00000 0.00172 0.00172 -3.07268 D40 1.64068 0.00004 0.00000 0.00126 0.00126 1.64194 D41 -2.91168 -0.00021 0.00000 -0.00098 -0.00098 -2.91266 D42 -0.29864 -0.00006 0.00000 0.00076 0.00076 -0.29787 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.006677 0.001800 NO RMS Displacement 0.001988 0.001200 NO Predicted change in Energy=-5.618524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669880 2.718652 0.047047 2 6 0 1.409621 1.555294 -0.031884 3 6 0 0.875546 0.389788 -0.547511 4 6 0 -0.671742 -0.103289 0.844451 5 6 0 -0.598715 0.913885 1.776523 6 6 0 -0.879504 2.224309 1.441823 7 1 0 1.093705 3.589208 0.511473 8 1 0 2.265377 1.464640 0.614718 9 1 0 -0.001768 0.742779 2.655674 10 1 0 -1.637758 2.421952 0.707127 11 1 0 -0.751327 2.998696 2.174759 12 1 0 -0.051903 2.926035 -0.721072 13 1 0 1.457096 -0.512912 -0.535864 14 1 0 0.166216 0.456242 -1.351512 15 1 0 -1.418863 -0.048761 0.074603 16 1 0 -0.385699 -1.100370 1.122505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380887 0.000000 3 C 2.412344 1.381850 0.000000 4 C 3.224773 2.801951 2.138874 0.000000 5 C 2.803142 2.777616 2.801652 1.381570 0.000000 6 C 2.142514 2.803477 3.225386 2.411998 1.381331 7 H 1.073865 2.128814 3.377178 4.106363 3.409104 8 H 2.107227 1.076397 2.106588 3.337342 3.139450 9 H 3.340676 3.142477 3.339861 2.108370 1.076350 10 H 2.418456 3.253267 3.467059 2.707192 2.120727 11 H 2.573988 3.409161 4.106564 3.376147 2.127985 12 H 1.074237 2.118953 2.706073 3.465815 3.253572 13 H 3.376759 2.129254 1.073873 2.570021 3.407233 14 H 2.707055 2.120233 1.074236 2.416093 3.252562 15 H 3.467303 3.253406 2.417367 1.074164 2.120345 16 H 4.105580 3.407101 2.569098 1.073921 2.128459 6 7 8 9 10 6 C 0.000000 7 H 2.573335 0.000000 8 H 3.339383 2.428429 0.000000 9 H 2.106842 3.728246 3.134730 0.000000 10 H 1.074146 2.976853 4.019881 3.048429 0.000000 11 H 1.073918 2.553305 3.726602 2.425341 1.808960 12 H 2.419806 1.808697 3.047917 4.021384 2.192895 13 H 4.106497 4.249278 2.426493 3.727057 4.442585 14 H 3.467321 3.761174 3.047853 4.020928 3.369916 15 H 2.706852 4.442823 4.019420 3.049036 2.559770 16 H 3.376285 4.955214 3.723618 2.428005 3.761242 11 12 13 14 15 11 H 0.000000 12 H 2.979985 0.000000 13 H 4.955401 3.760018 0.000000 14 H 4.443034 2.558302 1.808566 0.000000 15 H 3.760752 3.369138 2.976448 2.191190 0.000000 16 H 4.247737 4.440961 2.547781 2.974629 1.808704 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 -1.069901 1.207163 0.178591 2 6 0 -1.388996 0.001759 -0.414728 3 6 0 -1.070794 -1.205181 0.178192 4 6 0 1.068079 -1.207003 0.179079 5 6 0 1.388618 -0.001552 -0.414955 6 6 0 1.072612 1.204990 0.178739 7 1 0 -1.273950 2.126086 -0.338258 8 1 0 -1.565920 0.000890 -1.476485 9 1 0 1.568809 -0.000842 -1.476115 10 1 0 1.097064 1.279175 1.250041 11 1 0 1.279352 2.122303 -0.340003 12 1 0 -1.095831 1.279423 1.250081 13 1 0 -1.276381 -2.123191 -0.339684 14 1 0 -1.096721 -1.278878 1.249584 15 1 0 1.094468 -1.280593 1.250394 16 1 0 1.271398 -2.125426 -0.339059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355411 3.7590017 2.3810994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8454863082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602799235 A.U. after 10 cycles Convg = 0.6933D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193739 -0.000018886 -0.000238220 2 6 0.000307813 -0.000077727 -0.000285516 3 6 -0.000529562 -0.000034920 0.000319913 4 6 0.000775638 -0.000196801 -0.000167701 5 6 -0.001056222 0.000573027 0.000070855 6 6 0.000222748 -0.000376925 0.000437417 7 1 0.000102942 -0.000051049 0.000022079 8 1 -0.000068260 0.000131479 0.000054885 9 1 0.000188419 -0.000082381 -0.000226236 10 1 -0.000024574 -0.000054855 -0.000003945 11 1 -0.000047566 0.000042825 -0.000032087 12 1 -0.000088967 0.000063921 0.000081984 13 1 0.000148448 0.000081166 -0.000041674 14 1 0.000131496 0.000017819 -0.000136152 15 1 -0.000083950 0.000017941 0.000051389 16 1 -0.000172141 -0.000034635 0.000093009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056222 RMS 0.000267590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000411540 RMS 0.000100971 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 21 22 23 24 25 26 27 28 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 --- -0.13809 0.00188 0.00545 0.01547 0.01684 Eigenvalues --- 0.02110 0.02833 0.03363 0.04065 0.04357 Eigenvalues --- 0.04977 0.05194 0.05761 0.06013 0.06154 Eigenvalues --- 0.06349 0.07206 0.07311 0.07497 0.07651 Eigenvalues --- 0.08671 0.09252 0.10995 0.12077 0.14053 Eigenvalues --- 0.15574 0.17996 0.23695 0.29219 0.32878 Eigenvalues --- 0.34903 0.35067 0.35240 0.35523 0.35725 Eigenvalues --- 0.35886 0.35956 0.36047 0.37599 0.40701 Eigenvalues --- 0.43671 0.475351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60014 -0.49572 0.24479 0.22661 -0.20988 R13 D35 D42 D40 D5 1 -0.18826 0.15383 0.15055 0.12555 0.11873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.20988 0.00032 -0.13809 2 R2 -0.58320 0.60014 -0.00005 0.00188 3 R3 0.00408 0.00125 0.00004 0.00545 4 R4 0.00299 0.00104 0.00004 0.01547 5 R5 -0.05324 0.24479 0.00004 0.01684 6 R6 -0.00002 0.02112 -0.00001 0.02110 7 R7 0.58253 -0.49572 0.00006 0.02833 8 R8 -0.00412 -0.00362 0.00002 0.03363 9 R9 -0.00303 -0.00514 0.00010 0.04065 10 R10 -0.05324 0.22661 -0.00012 0.04357 11 R11 -0.00303 -0.00499 0.00012 0.04977 12 R12 -0.00412 -0.00104 0.00002 0.05194 13 R13 0.05314 -0.18826 0.00000 0.05761 14 R14 -0.00002 0.00607 -0.00002 0.06013 15 R15 0.00299 -0.00042 -0.00003 0.06154 16 R16 0.00408 0.00199 -0.00001 0.06349 17 A1 0.11015 -0.10051 -0.00012 0.07206 18 A2 -0.04440 0.04295 0.00003 0.07311 19 A3 -0.01438 0.03493 0.00010 0.07497 20 A4 0.04282 0.02994 0.00003 0.07651 21 A5 0.00029 -0.07894 0.00006 0.08671 22 A6 -0.02082 -0.00261 0.00003 0.09252 23 A7 -0.00003 -0.01863 -0.00028 0.10995 24 A8 -0.00684 0.03694 0.00000 0.12077 25 A9 0.00680 -0.00741 0.00028 0.14053 26 A10 -0.10965 0.08137 -0.00044 0.15574 27 A11 0.04441 -0.03999 0.00011 0.17996 28 A12 0.01445 -0.02244 0.00042 0.23695 29 A13 -0.04294 -0.01652 0.00001 0.29219 30 A14 -0.00069 0.01089 0.00002 0.32878 31 A15 0.02083 0.02427 -0.00001 0.34903 32 A16 -0.10972 0.08583 0.00000 0.35067 33 A17 -0.00063 -0.05033 -0.00001 0.35240 34 A18 -0.04299 0.05462 0.00000 0.35523 35 A19 0.01458 -0.01729 0.00001 0.35725 36 A20 0.04428 -0.04664 0.00000 0.35886 37 A21 0.02085 0.01707 0.00000 0.35956 38 A22 -0.00004 -0.02222 0.00004 0.36047 39 A23 0.00685 0.04406 -0.00017 0.37599 40 A24 -0.00688 0.00808 -0.00024 0.40701 41 A25 0.11008 -0.08478 0.00015 0.43671 42 A26 0.00020 -0.04847 -0.00024 0.47535 43 A27 0.04297 0.02325 0.000001000.00000 44 A28 -0.01428 0.03522 0.000001000.00000 45 A29 -0.04428 0.01167 0.000001000.00000 46 A30 -0.02075 0.01018 0.000001000.00000 47 D1 0.05508 -0.02331 0.000001000.00000 48 D2 0.05390 -0.05523 0.000001000.00000 49 D3 0.16495 -0.03642 0.000001000.00000 50 D4 0.16377 -0.06834 0.000001000.00000 51 D5 -0.00605 0.11873 0.000001000.00000 52 D6 -0.00723 0.08681 0.000001000.00000 53 D7 -0.00004 0.00867 0.000001000.00000 54 D8 -0.00324 -0.00024 0.000001000.00000 55 D9 0.01291 -0.00242 0.000001000.00000 56 D10 -0.01295 -0.01124 0.000001000.00000 57 D11 -0.01615 -0.02015 0.000001000.00000 58 D12 0.00000 -0.02234 0.000001000.00000 59 D13 0.00322 0.00578 0.000001000.00000 60 D14 0.00002 -0.00314 0.000001000.00000 61 D15 0.01618 -0.00532 0.000001000.00000 62 D16 0.05598 -0.08281 0.000001000.00000 63 D17 0.16556 -0.10049 0.000001000.00000 64 D18 -0.00541 -0.02877 0.000001000.00000 65 D19 0.05439 -0.04193 0.000001000.00000 66 D20 0.16397 -0.05961 0.000001000.00000 67 D21 -0.00700 0.01211 0.000001000.00000 68 D22 0.00004 0.01379 0.000001000.00000 69 D23 -0.00328 -0.00444 0.000001000.00000 70 D24 0.01280 0.00824 0.000001000.00000 71 D25 -0.01280 -0.00482 0.000001000.00000 72 D26 -0.01612 -0.02305 0.000001000.00000 73 D27 -0.00004 -0.01037 0.000001000.00000 74 D28 0.00330 0.02058 0.000001000.00000 75 D29 -0.00002 0.00235 0.000001000.00000 76 D30 0.01606 0.01502 0.000001000.00000 77 D31 -0.05604 0.04773 0.000001000.00000 78 D32 -0.05446 -0.04627 0.000001000.00000 79 D33 0.00543 0.06200 0.000001000.00000 80 D34 0.00700 -0.03199 0.000001000.00000 81 D35 -0.16557 0.15383 0.000001000.00000 82 D36 -0.16399 0.05984 0.000001000.00000 83 D37 -0.05521 0.02444 0.000001000.00000 84 D38 0.00610 -0.07229 0.000001000.00000 85 D39 -0.16490 0.04944 0.000001000.00000 86 D40 -0.05404 0.12555 0.000001000.00000 87 D41 0.00728 0.02882 0.000001000.00000 88 D42 -0.16372 0.15055 0.000001000.00000 RFO step: Lambda0=7.456574278D-07 Lambda=-6.85812252D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00360523 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60950 -0.00006 0.00000 0.00096 0.00096 2.61046 R2 4.04877 0.00033 0.00000 -0.00034 -0.00034 4.04843 R3 2.02931 0.00001 0.00000 0.00003 0.00003 2.02935 R4 2.03001 0.00001 0.00000 0.00007 0.00007 2.03008 R5 2.61132 0.00000 0.00000 -0.00067 -0.00067 2.61064 R6 2.03410 -0.00003 0.00000 -0.00007 -0.00007 2.03402 R7 4.04189 -0.00002 0.00000 0.00549 0.00549 4.04738 R8 2.02933 0.00001 0.00000 0.00006 0.00006 2.02939 R9 2.03001 0.00002 0.00000 0.00001 0.00001 2.03002 R10 2.61079 0.00013 0.00000 0.00010 0.00010 2.61089 R11 2.02988 0.00002 0.00000 0.00015 0.00015 2.03002 R12 2.02942 0.00001 0.00000 0.00004 0.00004 2.02945 R13 2.61034 -0.00041 0.00000 -0.00097 -0.00097 2.60937 R14 2.03401 -0.00007 0.00000 0.00028 0.00028 2.03428 R15 2.02984 0.00001 0.00000 0.00008 0.00008 2.02992 R16 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 A1 1.80310 -0.00001 0.00000 0.00051 0.00050 1.80361 A2 2.09009 -0.00010 0.00000 -0.00010 -0.00010 2.08999 A3 2.07340 0.00011 0.00000 0.00032 0.00032 2.07372 A4 1.76289 0.00008 0.00000 0.00088 0.00089 1.76378 A5 1.59494 -0.00010 0.00000 -0.00165 -0.00165 1.59328 A6 2.00195 0.00001 0.00000 -0.00014 -0.00014 2.00181 A7 2.12334 0.00005 0.00000 -0.00072 -0.00072 2.12262 A8 2.05162 -0.00019 0.00000 -0.00224 -0.00224 2.04937 A9 2.04923 0.00011 0.00000 0.00245 0.00245 2.05168 A10 1.80410 0.00007 0.00000 0.00065 0.00065 1.80475 A11 2.08937 -0.00014 0.00000 -0.00049 -0.00049 2.08888 A12 2.07408 0.00001 0.00000 -0.00080 -0.00080 2.07328 A13 1.76289 0.00010 0.00000 0.00176 0.00176 1.76466 A14 1.59446 0.00005 0.00000 -0.00082 -0.00082 1.59364 A15 2.00172 0.00002 0.00000 0.00047 0.00047 2.00219 A16 1.80399 0.00001 0.00000 -0.00109 -0.00109 1.80290 A17 1.59584 0.00002 0.00000 -0.00203 -0.00203 1.59381 A18 1.76181 0.00014 0.00000 0.00306 0.00307 1.76487 A19 2.07477 -0.00007 0.00000 0.00093 0.00093 2.07570 A20 2.08841 -0.00002 0.00000 -0.00099 -0.00099 2.08742 A21 2.00199 0.00000 0.00000 0.00012 0.00012 2.00211 A22 2.12262 0.00023 0.00000 0.00286 0.00286 2.12548 A23 2.05253 -0.00030 0.00000 -0.00441 -0.00441 2.04812 A24 2.05043 0.00002 0.00000 0.00085 0.00085 2.05128 A25 1.80249 0.00001 0.00000 0.00130 0.00129 1.80378 A26 1.59356 -0.00003 0.00000 0.00109 0.00109 1.59465 A27 1.76360 0.00003 0.00000 0.00056 0.00057 1.76417 A28 2.07576 -0.00006 0.00000 -0.00030 -0.00030 2.07546 A29 2.08799 0.00005 0.00000 -0.00060 -0.00060 2.08739 A30 2.00246 0.00000 0.00000 -0.00060 -0.00060 2.00186 D1 1.13185 -0.00008 0.00000 0.00243 0.00243 1.13429 D2 -1.63802 -0.00003 0.00000 0.00349 0.00348 -1.63453 D3 3.07222 -0.00003 0.00000 0.00385 0.00385 3.07606 D4 0.30234 0.00001 0.00000 0.00490 0.00490 0.30724 D5 -0.59796 0.00001 0.00000 0.00399 0.00399 -0.59397 D6 2.91536 0.00006 0.00000 0.00504 0.00504 2.92040 D7 0.00012 -0.00010 0.00000 -0.00643 -0.00644 -0.00632 D8 -2.09724 -0.00003 0.00000 -0.00665 -0.00665 -2.10388 D9 2.16973 -0.00003 0.00000 -0.00634 -0.00634 2.16339 D10 -2.17176 -0.00001 0.00000 -0.00690 -0.00691 -2.17866 D11 2.01407 0.00005 0.00000 -0.00712 -0.00712 2.00695 D12 -0.00214 0.00006 0.00000 -0.00681 -0.00681 -0.00896 D13 2.09551 -0.00001 0.00000 -0.00650 -0.00650 2.08901 D14 -0.00185 0.00005 0.00000 -0.00671 -0.00671 -0.00856 D15 -2.01806 0.00006 0.00000 -0.00640 -0.00640 -2.02447 D16 -1.13196 0.00009 0.00000 0.00203 0.00203 -1.12993 D17 -3.07269 -0.00002 0.00000 -0.00039 -0.00039 -3.07308 D18 0.59810 0.00021 0.00000 0.00118 0.00118 0.59928 D19 1.63839 -0.00001 0.00000 0.00003 0.00003 1.63842 D20 -0.30233 -0.00013 0.00000 -0.00239 -0.00239 -0.30472 D21 -2.91472 0.00010 0.00000 -0.00082 -0.00083 -2.91555 D22 -0.00123 0.00009 0.00000 -0.00189 -0.00189 -0.00312 D23 2.09599 0.00002 0.00000 -0.00168 -0.00168 2.09431 D24 -2.17116 0.00004 0.00000 -0.00165 -0.00165 -2.17281 D25 2.17026 0.00001 0.00000 -0.00143 -0.00143 2.16883 D26 -2.01571 -0.00006 0.00000 -0.00122 -0.00122 -2.01693 D27 0.00033 -0.00004 0.00000 -0.00119 -0.00119 -0.00086 D28 -2.09736 0.00005 0.00000 -0.00092 -0.00092 -2.09828 D29 -0.00013 -0.00002 0.00000 -0.00072 -0.00071 -0.00085 D30 2.01590 0.00000 0.00000 -0.00068 -0.00068 2.01522 D31 1.13402 -0.00012 0.00000 -0.00116 -0.00116 1.13286 D32 -1.64036 0.00002 0.00000 0.00088 0.00088 -1.63949 D33 -0.59784 -0.00014 0.00000 0.00160 0.00160 -0.59625 D34 2.91096 0.00001 0.00000 0.00363 0.00363 2.91459 D35 3.07286 0.00005 0.00000 0.00142 0.00142 3.07429 D36 0.29848 0.00019 0.00000 0.00346 0.00346 0.30194 D37 -1.13286 0.00018 0.00000 0.00448 0.00449 -1.12838 D38 0.59572 0.00013 0.00000 0.00646 0.00646 0.60218 D39 -3.07268 0.00011 0.00000 0.00316 0.00316 -3.06952 D40 1.64194 -0.00003 0.00000 0.00140 0.00140 1.64334 D41 -2.91266 -0.00007 0.00000 0.00337 0.00336 -2.90929 D42 -0.29787 -0.00010 0.00000 0.00007 0.00007 -0.29780 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.011080 0.001800 NO RMS Displacement 0.003605 0.001200 NO Predicted change in Energy=-3.057073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668726 2.718179 0.045216 2 6 0 1.410763 1.555583 -0.032293 3 6 0 0.878156 0.389416 -0.546986 4 6 0 -0.674061 -0.103750 0.843922 5 6 0 -0.601004 0.913827 1.775633 6 6 0 -0.877704 2.225227 1.443485 7 1 0 1.092281 3.590935 0.505783 8 1 0 2.265352 1.468820 0.616319 9 1 0 -0.003511 0.738396 2.653740 10 1 0 -1.638467 2.426391 0.712286 11 1 0 -0.745753 2.997596 2.177904 12 1 0 -0.055846 2.922047 -0.721269 13 1 0 1.461207 -0.512344 -0.534618 14 1 0 0.169809 0.455303 -1.351904 15 1 0 -1.418225 -0.048318 0.071170 16 1 0 -0.391562 -1.101163 1.124472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.411991 1.381494 0.000000 4 C 3.225568 2.804930 2.141779 0.000000 5 C 2.803969 2.779866 2.803120 1.381624 0.000000 6 C 2.142336 2.804180 3.227262 2.413520 1.380817 7 H 1.073883 2.129229 3.376966 4.109136 3.412718 8 H 2.106246 1.076358 2.107772 3.341396 3.141341 9 H 3.343029 3.143683 3.338229 2.105775 1.076497 10 H 2.419352 3.257378 3.473964 2.710907 2.120115 11 H 2.574332 3.408069 4.106667 3.376832 2.127173 12 H 1.074275 2.119636 2.704987 3.462291 3.250333 13 H 3.376464 2.128661 1.073905 2.574236 3.409390 14 H 2.705821 2.119424 1.074239 2.417914 3.253596 15 H 3.465479 3.253672 2.418077 1.074243 2.121030 16 H 4.108087 3.412446 2.574449 1.073940 2.127924 6 7 8 9 10 6 C 0.000000 7 H 2.573963 0.000000 8 H 3.336938 2.427279 0.000000 9 H 2.107035 3.735165 3.135657 0.000000 10 H 1.074188 2.975868 4.020691 3.048221 0.000000 11 H 1.073935 2.554684 3.720545 2.425144 1.808660 12 H 2.418091 1.808664 3.047781 4.020168 2.192132 13 H 4.108247 4.249170 2.428234 3.724967 4.449597 14 H 3.470463 3.759541 3.048347 4.019374 3.378747 15 H 2.710059 4.442488 4.020900 3.047950 2.565876 16 H 3.376829 4.959875 3.731250 2.423473 3.764081 11 12 13 14 15 11 H 0.000000 12 H 2.981088 0.000000 13 H 4.954607 3.759166 0.000000 14 H 4.445341 2.556061 1.808868 0.000000 15 H 3.764059 3.362604 2.978830 2.191033 0.000000 16 H 4.246763 4.439108 2.555786 2.978282 1.808857 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 -1.070049 1.206372 0.180841 2 6 0 -1.390203 0.001845 -0.414869 3 6 0 -1.072075 -1.205613 0.176201 4 6 0 1.069699 -1.207290 0.180532 5 6 0 1.389660 -0.001536 -0.413325 6 6 0 1.072281 1.206224 0.175948 7 1 0 -1.277115 2.126481 -0.332724 8 1 0 -1.566204 0.005313 -1.476735 9 1 0 1.569434 -0.005305 -1.474698 10 1 0 1.100354 1.284892 1.246884 11 1 0 1.277526 2.121637 -0.346766 12 1 0 -1.091752 1.275886 1.252644 13 1 0 -1.278628 -2.122676 -0.343033 14 1 0 -1.098836 -1.280160 1.247516 15 1 0 1.092193 -1.280966 1.252010 16 1 0 1.277150 -2.125115 -0.337068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349063 3.7549165 2.3787623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7926656713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602797848 A.U. after 10 cycles Convg = 0.5749D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118783 -0.000171746 -0.000095291 2 6 -0.000185523 0.000352950 0.000110044 3 6 -0.000152856 -0.000059502 0.000165434 4 6 0.000268535 0.000258065 -0.000098041 5 6 -0.000155670 -0.000763426 0.000154748 6 6 0.000058714 0.000325766 0.000050063 7 1 0.000032948 -0.000079765 0.000115321 8 1 0.000078030 -0.000119825 -0.000144717 9 1 0.000056865 0.000228003 -0.000102776 10 1 0.000075354 -0.000015322 -0.000098221 11 1 -0.000073183 0.000033864 -0.000014579 12 1 0.000125171 0.000085020 -0.000062038 13 1 -0.000010094 -0.000003796 0.000034300 14 1 0.000076996 -0.000078720 -0.000053700 15 1 -0.000084917 0.000014174 0.000118507 16 1 0.000008414 -0.000005741 -0.000079052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763426 RMS 0.000170203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322367 RMS 0.000075243 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 --- -0.12744 0.00045 0.00861 0.01553 0.01724 Eigenvalues --- 0.01906 0.02802 0.03399 0.03923 0.04530 Eigenvalues --- 0.05041 0.05185 0.05761 0.05994 0.06183 Eigenvalues --- 0.06342 0.07225 0.07318 0.07456 0.07662 Eigenvalues --- 0.08586 0.09146 0.11182 0.12090 0.12801 Eigenvalues --- 0.15075 0.18002 0.22905 0.29238 0.32886 Eigenvalues --- 0.34903 0.35068 0.35239 0.35524 0.35725 Eigenvalues --- 0.35886 0.35956 0.36047 0.37298 0.40713 Eigenvalues --- 0.43720 0.474201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.59453 -0.51458 0.25069 0.23476 -0.20783 R13 D35 D42 D40 D5 1 -0.18895 0.15716 0.11532 0.10205 0.10108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 -0.20783 -0.00001 -0.12744 2 R2 -0.58302 0.59453 0.00006 0.00045 3 R3 0.00410 0.00173 -0.00014 0.00861 4 R4 0.00301 0.00125 0.00001 0.01553 5 R5 -0.05320 0.25069 0.00001 0.01724 6 R6 0.00000 0.02410 -0.00012 0.01906 7 R7 0.58284 -0.51458 -0.00006 0.02802 8 R8 -0.00411 -0.00364 -0.00007 0.03399 9 R9 -0.00302 -0.00542 -0.00003 0.03923 10 R10 -0.05320 0.23476 0.00014 0.04530 11 R11 -0.00302 -0.00479 -0.00015 0.05041 12 R12 -0.00411 -0.00098 -0.00001 0.05185 13 R13 0.05326 -0.18895 0.00014 0.05761 14 R14 0.00000 0.00947 -0.00002 0.05994 15 R15 0.00301 -0.00044 0.00011 0.06183 16 R16 0.00410 0.00236 -0.00001 0.06342 17 A1 0.10990 -0.09703 0.00000 0.07225 18 A2 -0.04451 0.03363 -0.00019 0.07318 19 A3 -0.01425 0.03664 -0.00006 0.07456 20 A4 0.04290 0.04581 -0.00005 0.07662 21 A5 0.00042 -0.07961 -0.00001 0.08586 22 A6 -0.02079 -0.00428 0.00007 0.09146 23 A7 0.00029 -0.01750 0.00039 0.11182 24 A8 -0.00695 0.03031 -0.00001 0.12090 25 A9 0.00664 -0.00576 -0.00007 0.12801 26 A10 -0.10985 0.08643 -0.00003 0.15075 27 A11 0.04451 -0.04568 -0.00013 0.18002 28 A12 0.01459 -0.02394 0.00002 0.22905 29 A13 -0.04290 -0.01607 -0.00015 0.29238 30 A14 -0.00063 0.01341 0.00007 0.32886 31 A15 0.02090 0.02751 0.00000 0.34903 32 A16 -0.10986 0.09666 -0.00001 0.35068 33 A17 -0.00031 -0.05845 0.00000 0.35239 34 A18 -0.04317 0.06165 0.00000 0.35524 35 A19 0.01427 -0.01995 0.00000 0.35725 36 A20 0.04457 -0.04687 -0.00001 0.35886 37 A21 0.02082 0.01447 0.00001 0.35956 38 A22 -0.00032 -0.03087 -0.00004 0.36047 39 A23 0.00694 0.04285 -0.00015 0.37298 40 A24 -0.00664 0.00720 0.00023 0.40713 41 A25 0.11008 -0.07632 -0.00025 0.43720 42 A26 0.00023 -0.04963 0.00001 0.47420 43 A27 0.04306 0.02798 0.000001000.00000 44 A28 -0.01456 0.03404 0.000001000.00000 45 A29 -0.04444 0.01148 0.000001000.00000 46 A30 -0.02086 0.00538 0.000001000.00000 47 D1 0.05532 -0.03914 0.000001000.00000 48 D2 0.05403 -0.05956 0.000001000.00000 49 D3 0.16511 -0.03445 0.000001000.00000 50 D4 0.16382 -0.05487 0.000001000.00000 51 D5 -0.00586 0.10108 0.000001000.00000 52 D6 -0.00716 0.08066 0.000001000.00000 53 D7 -0.00011 0.01800 0.000001000.00000 54 D8 -0.00325 0.00952 0.000001000.00000 55 D9 0.01295 0.01199 0.000001000.00000 56 D10 -0.01305 0.00038 0.000001000.00000 57 D11 -0.01619 -0.00810 0.000001000.00000 58 D12 0.00001 -0.00563 0.000001000.00000 59 D13 0.00312 0.01745 0.000001000.00000 60 D14 -0.00002 0.00898 0.000001000.00000 61 D15 0.01617 0.01144 0.000001000.00000 62 D16 0.05568 -0.07174 0.000001000.00000 63 D17 0.16531 -0.09078 0.000001000.00000 64 D18 -0.00557 -0.01230 0.000001000.00000 65 D19 0.05421 -0.04396 0.000001000.00000 66 D20 0.16384 -0.06300 0.000001000.00000 67 D21 -0.00704 0.01548 0.000001000.00000 68 D22 0.00026 0.01284 0.000001000.00000 69 D23 -0.00301 -0.00883 0.000001000.00000 70 D24 0.01313 0.00001 0.000001000.00000 71 D25 -0.01290 -0.00968 0.000001000.00000 72 D26 -0.01616 -0.03135 0.000001000.00000 73 D27 -0.00002 -0.02251 0.000001000.00000 74 D28 0.00329 0.01970 0.000001000.00000 75 D29 0.00003 -0.00197 0.000001000.00000 76 D30 0.01617 0.00686 0.000001000.00000 77 D31 -0.05555 0.03490 0.000001000.00000 78 D32 -0.05415 -0.02569 0.000001000.00000 79 D33 0.00579 0.05317 0.000001000.00000 80 D34 0.00718 -0.00742 0.000001000.00000 81 D35 -0.16516 0.15716 0.000001000.00000 82 D36 -0.16377 0.09657 0.000001000.00000 83 D37 -0.05538 0.03421 0.000001000.00000 84 D38 0.00589 -0.05921 0.000001000.00000 85 D39 -0.16507 0.04748 0.000001000.00000 86 D40 -0.05404 0.10205 0.000001000.00000 87 D41 0.00723 0.00863 0.000001000.00000 88 D42 -0.16373 0.11532 0.000001000.00000 RFO step: Lambda0=6.950919423D-10 Lambda=-1.39134372D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01475280 RMS(Int)= 0.00009502 Iteration 2 RMS(Cart)= 0.00012136 RMS(Int)= 0.00002750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 -0.00016 0.00000 0.00094 0.00094 2.61140 R2 4.04843 -0.00001 0.00000 -0.00512 -0.00512 4.04330 R3 2.02935 0.00000 0.00000 0.00022 0.00022 2.02956 R4 2.03008 -0.00002 0.00000 0.00000 0.00000 2.03008 R5 2.61064 0.00003 0.00000 0.00068 0.00068 2.61133 R6 2.03402 -0.00002 0.00000 0.00017 0.00017 2.03419 R7 4.04738 -0.00016 0.00000 -0.00908 -0.00907 4.03830 R8 2.02939 0.00000 0.00000 -0.00001 -0.00001 2.02937 R9 2.03002 -0.00002 0.00000 0.00009 0.00009 2.03011 R10 2.61089 -0.00018 0.00000 0.00237 0.00237 2.61327 R11 2.03002 -0.00003 0.00000 0.00005 0.00005 2.03007 R12 2.02945 -0.00001 0.00000 0.00012 0.00012 2.02957 R13 2.60937 0.00032 0.00000 -0.00167 -0.00168 2.60769 R14 2.03428 -0.00009 0.00000 0.00047 0.00047 2.03476 R15 2.02992 0.00001 0.00000 0.00020 0.00020 2.03012 R16 2.02944 0.00001 0.00000 -0.00013 -0.00013 2.02931 A1 1.80361 0.00002 0.00000 0.00213 0.00202 1.80563 A2 2.08999 -0.00002 0.00000 -0.00403 -0.00402 2.08598 A3 2.07372 -0.00002 0.00000 0.00381 0.00382 2.07754 A4 1.76378 -0.00004 0.00000 0.00375 0.00381 1.76759 A5 1.59328 0.00008 0.00000 -0.00315 -0.00313 1.59016 A6 2.00181 0.00001 0.00000 -0.00110 -0.00110 2.00071 A7 2.12262 0.00004 0.00000 0.00102 0.00096 2.12359 A8 2.04937 0.00015 0.00000 -0.00188 -0.00186 2.04751 A9 2.05168 -0.00018 0.00000 0.00049 0.00051 2.05218 A10 1.80475 -0.00002 0.00000 0.00086 0.00079 1.80555 A11 2.08888 0.00001 0.00000 0.00025 0.00026 2.08914 A12 2.07328 0.00002 0.00000 -0.00071 -0.00071 2.07257 A13 1.76466 -0.00003 0.00000 -0.00365 -0.00361 1.76104 A14 1.59364 0.00007 0.00000 0.00309 0.00311 1.59674 A15 2.00219 -0.00003 0.00000 0.00035 0.00035 2.00254 A16 1.80290 0.00006 0.00000 0.00181 0.00174 1.80465 A17 1.59381 0.00007 0.00000 -0.00182 -0.00181 1.59200 A18 1.76487 -0.00007 0.00000 0.00230 0.00234 1.76721 A19 2.07570 -0.00005 0.00000 -0.00002 -0.00001 2.07569 A20 2.08742 0.00003 0.00000 -0.00050 -0.00050 2.08693 A21 2.00211 -0.00001 0.00000 -0.00073 -0.00073 2.00138 A22 2.12548 -0.00002 0.00000 -0.00448 -0.00453 2.12094 A23 2.04812 0.00020 0.00000 -0.00028 -0.00026 2.04786 A24 2.05128 -0.00020 0.00000 0.00360 0.00361 2.05489 A25 1.80378 -0.00006 0.00000 -0.00062 -0.00074 1.80305 A26 1.59465 -0.00004 0.00000 0.00559 0.00563 1.60028 A27 1.76417 0.00004 0.00000 -0.00334 -0.00328 1.76088 A28 2.07546 0.00004 0.00000 -0.00555 -0.00555 2.06992 A29 2.08739 0.00000 0.00000 0.00471 0.00473 2.09212 A30 2.00186 -0.00001 0.00000 -0.00014 -0.00015 2.00171 D1 1.13429 -0.00001 0.00000 -0.01673 -0.01676 1.11753 D2 -1.63453 0.00000 0.00000 -0.01567 -0.01568 -1.65021 D3 3.07606 -0.00006 0.00000 -0.01247 -0.01251 3.06355 D4 0.30724 -0.00005 0.00000 -0.01142 -0.01143 0.29581 D5 -0.59397 -0.00011 0.00000 -0.01550 -0.01550 -0.60947 D6 2.92040 -0.00010 0.00000 -0.01444 -0.01442 2.90598 D7 -0.00632 0.00003 0.00000 0.02735 0.02735 0.02103 D8 -2.10388 0.00002 0.00000 0.03162 0.03162 -2.07226 D9 2.16339 0.00003 0.00000 0.03089 0.03089 2.19428 D10 -2.17866 0.00006 0.00000 0.02936 0.02936 -2.14930 D11 2.00695 0.00005 0.00000 0.03363 0.03363 2.04058 D12 -0.00896 0.00006 0.00000 0.03290 0.03290 0.02394 D13 2.08901 0.00004 0.00000 0.03076 0.03076 2.11977 D14 -0.00856 0.00002 0.00000 0.03503 0.03503 0.02647 D15 -2.02447 0.00003 0.00000 0.03430 0.03430 -1.99017 D16 -1.12993 -0.00007 0.00000 -0.00508 -0.00505 -1.13498 D17 -3.07308 -0.00002 0.00000 -0.00126 -0.00123 -3.07430 D18 0.59928 0.00001 0.00000 -0.00113 -0.00112 0.59816 D19 1.63842 -0.00001 0.00000 -0.00662 -0.00661 1.63181 D20 -0.30472 0.00004 0.00000 -0.00280 -0.00279 -0.30752 D21 -2.91555 0.00006 0.00000 -0.00267 -0.00269 -2.91824 D22 -0.00312 0.00001 0.00000 0.01817 0.01817 0.01505 D23 2.09431 -0.00002 0.00000 0.01792 0.01792 2.11223 D24 -2.17281 -0.00002 0.00000 0.01703 0.01702 -2.15579 D25 2.16883 0.00000 0.00000 0.01724 0.01724 2.18607 D26 -2.01693 -0.00003 0.00000 0.01699 0.01699 -1.99994 D27 -0.00086 -0.00003 0.00000 0.01610 0.01610 0.01524 D28 -2.09828 -0.00003 0.00000 0.01787 0.01787 -2.08041 D29 -0.00085 -0.00005 0.00000 0.01762 0.01762 0.01677 D30 2.01522 -0.00005 0.00000 0.01673 0.01673 2.03195 D31 1.13286 -0.00005 0.00000 -0.00701 -0.00705 1.12582 D32 -1.63949 0.00008 0.00000 -0.00425 -0.00427 -1.64376 D33 -0.59625 -0.00015 0.00000 -0.00592 -0.00593 -0.60218 D34 2.91459 -0.00002 0.00000 -0.00317 -0.00316 2.91143 D35 3.07429 -0.00008 0.00000 -0.00312 -0.00315 3.07114 D36 0.30194 0.00005 0.00000 -0.00037 -0.00038 0.30156 D37 -1.12838 0.00001 0.00000 -0.01417 -0.01415 -1.14253 D38 0.60218 -0.00006 0.00000 -0.00973 -0.00973 0.59244 D39 -3.06952 0.00001 0.00000 -0.01182 -0.01179 -3.08131 D40 1.64334 -0.00003 0.00000 -0.01772 -0.01772 1.62562 D41 -2.90929 -0.00010 0.00000 -0.01327 -0.01330 -2.92259 D42 -0.29780 -0.00004 0.00000 -0.01537 -0.01536 -0.31316 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.042691 0.001800 NO RMS Displacement 0.014749 0.001200 NO Predicted change in Energy=-7.183759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675802 2.719962 0.054768 2 6 0 1.410459 1.552905 -0.034075 3 6 0 0.868101 0.391698 -0.550764 4 6 0 -0.666992 -0.106137 0.850067 5 6 0 -0.598733 0.917401 1.777465 6 6 0 -0.883355 2.223035 1.433204 7 1 0 1.107383 3.582189 0.527815 8 1 0 2.268270 1.459032 0.609423 9 1 0 0.002373 0.750187 2.655017 10 1 0 -1.639842 2.406369 0.692784 11 1 0 -0.768344 3.005030 2.160145 12 1 0 -0.043790 2.942645 -0.711172 13 1 0 1.446745 -0.512967 -0.547958 14 1 0 0.153763 0.465942 -1.349701 15 1 0 -1.415372 -0.061175 0.080678 16 1 0 -0.376305 -1.099969 1.135164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381896 0.000000 3 C 2.413392 1.381854 0.000000 4 C 3.228378 2.801772 2.136979 0.000000 5 C 2.800241 2.778920 2.801539 1.382880 0.000000 6 C 2.139624 2.804205 3.218310 2.410789 1.379929 7 H 1.073998 2.127338 3.376362 4.105606 3.401992 8 H 2.105598 1.076449 2.108486 3.335181 3.142833 9 H 3.330887 3.139789 3.339915 2.106937 1.076748 10 H 2.422315 3.249779 3.448926 2.698863 2.116002 11 H 2.568936 3.416205 4.105665 3.377268 2.129179 12 H 1.074274 2.122423 2.713780 3.481511 3.256208 13 H 3.377789 2.129135 1.073897 2.566684 3.411382 14 H 2.706596 2.119350 1.074286 2.416587 3.247959 15 H 3.479713 3.256339 2.412066 1.074269 2.122168 16 H 4.106830 3.405493 2.572153 1.074003 2.128805 6 7 8 9 10 6 C 0.000000 7 H 2.574891 0.000000 8 H 3.345901 2.421180 0.000000 9 H 2.108701 3.710292 3.133880 0.000000 10 H 1.074293 2.992827 4.022156 3.047977 0.000000 11 H 1.073866 2.552639 3.743778 2.433767 1.808605 12 H 2.412686 1.808122 3.048065 4.017490 2.192274 13 H 4.103666 4.247676 2.429654 3.733740 4.425944 14 H 3.450731 3.761044 3.048859 4.017646 3.339764 15 H 2.707395 4.454024 4.019929 3.048857 2.552222 16 H 3.374653 4.949021 3.717347 2.424134 3.753217 11 12 13 14 15 11 H 0.000000 12 H 2.961982 0.000000 13 H 4.961527 3.766906 0.000000 14 H 4.429026 2.565307 1.809104 0.000000 15 H 3.760910 3.395762 2.964964 2.187698 0.000000 16 H 4.249153 4.456709 2.549703 2.984562 1.808506 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 -1.084292 1.196334 0.170455 2 6 0 -1.390758 -0.018460 -0.412632 3 6 0 -1.052682 -1.216796 0.186714 4 6 0 1.084126 -1.195400 0.170196 5 6 0 1.387901 0.019443 -0.416519 6 6 0 1.055188 1.215159 0.186614 7 1 0 -1.298307 2.106181 -0.358551 8 1 0 -1.571417 -0.025430 -1.473790 9 1 0 1.562044 0.025536 -1.479074 10 1 0 1.078241 1.274061 1.259043 11 1 0 1.253755 2.142102 -0.317900 12 1 0 -1.113939 1.283152 1.240805 13 1 0 -1.250459 -2.141077 -0.323035 14 1 0 -1.071618 -1.281742 1.258868 15 1 0 1.116002 -1.277817 1.240824 16 1 0 1.298796 -2.106640 -0.356153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361821 3.7617401 2.3822732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8746194750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602780096 A.U. after 11 cycles Convg = 0.6165D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340157 -0.000220870 -0.000498430 2 6 -0.000380759 0.000775490 0.000076899 3 6 0.000015974 -0.000027218 0.000374400 4 6 0.000499971 0.000544011 0.000077533 5 6 -0.000032494 -0.001770291 -0.000267424 6 6 -0.000469735 0.000556549 0.000498289 7 1 -0.000058886 0.000038873 -0.000020980 8 1 -0.000073765 -0.000357873 -0.000068707 9 1 -0.000288921 0.000439814 -0.000127419 10 1 0.000134162 0.000328912 -0.000113216 11 1 0.000201707 -0.000091752 0.000088470 12 1 0.000101093 -0.000221336 -0.000059645 13 1 0.000110268 0.000063127 -0.000131089 14 1 0.000132109 -0.000101497 -0.000097782 15 1 -0.000225114 0.000028236 0.000320257 16 1 -0.000005768 0.000015823 -0.000051156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770291 RMS 0.000375460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000687994 RMS 0.000178385 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 --- -0.12767 0.00254 0.00911 0.01535 0.01660 Eigenvalues --- 0.01788 0.02787 0.03321 0.03945 0.04521 Eigenvalues --- 0.05051 0.05198 0.05697 0.05988 0.06150 Eigenvalues --- 0.06347 0.07237 0.07298 0.07459 0.07655 Eigenvalues --- 0.08562 0.09082 0.11242 0.12105 0.12552 Eigenvalues --- 0.14895 0.18018 0.22778 0.29259 0.32890 Eigenvalues --- 0.34903 0.35068 0.35239 0.35524 0.35725 Eigenvalues --- 0.35886 0.35957 0.36048 0.37216 0.40734 Eigenvalues --- 0.43744 0.473971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58155 -0.53705 0.25321 0.23816 -0.20747 R13 D35 D36 A16 A1 1 -0.18922 0.15394 0.12393 0.10137 -0.09496 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05334 -0.20747 0.00003 -0.12767 2 R2 -0.58315 0.58155 -0.00022 0.00254 3 R3 0.00409 0.00206 -0.00027 0.00911 4 R4 0.00300 0.00138 -0.00005 0.01535 5 R5 -0.05327 0.25321 -0.00015 0.01660 6 R6 -0.00001 0.02463 0.00003 0.01788 7 R7 0.58265 -0.53705 -0.00008 0.02787 8 R8 -0.00412 -0.00345 -0.00008 0.03321 9 R9 -0.00303 -0.00516 0.00002 0.03945 10 R10 -0.05316 0.23816 0.00018 0.04521 11 R11 -0.00303 -0.00426 -0.00025 0.05051 12 R12 -0.00412 -0.00087 -0.00006 0.05198 13 R13 0.05298 -0.18922 0.00024 0.05697 14 R14 -0.00001 0.01082 -0.00002 0.05988 15 R15 0.00300 -0.00019 0.00015 0.06150 16 R16 0.00409 0.00256 -0.00002 0.06347 17 A1 0.11004 -0.09496 -0.00031 0.07237 18 A2 -0.04467 0.02870 0.00016 0.07298 19 A3 -0.01449 0.04193 -0.00023 0.07459 20 A4 0.04306 0.04557 -0.00005 0.07655 21 A5 0.00014 -0.07940 0.00013 0.08562 22 A6 -0.02081 -0.00496 0.00027 0.09082 23 A7 -0.00099 -0.01620 0.00080 0.11242 24 A8 -0.00626 0.02715 -0.00001 0.12105 25 A9 0.00720 -0.00297 0.00013 0.12552 26 A10 -0.11000 0.09123 0.00004 0.14895 27 A11 0.04482 -0.04741 -0.00029 0.18018 28 A12 0.01434 -0.02350 0.00036 0.22778 29 A13 -0.04310 -0.01931 -0.00059 0.29259 30 A14 -0.00041 0.01851 0.00022 0.32890 31 A15 0.02092 0.02540 -0.00002 0.34903 32 A16 -0.10945 0.10137 -0.00005 0.35068 33 A17 -0.00088 -0.05313 0.00003 0.35239 34 A18 -0.04294 0.05765 0.00002 0.35524 35 A19 0.01477 -0.02299 0.00000 0.35725 36 A20 0.04436 -0.04450 -0.00002 0.35886 37 A21 0.02091 0.01152 0.00004 0.35957 38 A22 0.00094 -0.03658 -0.00008 0.36048 39 A23 0.00636 0.04022 -0.00057 0.37216 40 A24 -0.00735 0.00572 0.00046 0.40734 41 A25 0.11009 -0.07186 -0.00057 0.43744 42 A26 0.00054 -0.04614 -0.00023 0.47397 43 A27 0.04274 0.03345 0.000001000.00000 44 A28 -0.01461 0.03033 0.000001000.00000 45 A29 -0.04455 0.00957 0.000001000.00000 46 A30 -0.02105 0.00413 0.000001000.00000 47 D1 0.05535 -0.04474 0.000001000.00000 48 D2 0.05403 -0.06844 0.000001000.00000 49 D3 0.16485 -0.04094 0.000001000.00000 50 D4 0.16354 -0.06464 0.000001000.00000 51 D5 -0.00602 0.09288 0.000001000.00000 52 D6 -0.00734 0.06918 0.000001000.00000 53 D7 0.00079 0.01394 0.000001000.00000 54 D8 -0.00289 0.00796 0.000001000.00000 55 D9 0.01326 0.01004 0.000001000.00000 56 D10 -0.01276 0.00127 0.000001000.00000 57 D11 -0.01644 -0.00471 0.000001000.00000 58 D12 -0.00029 -0.00263 0.000001000.00000 59 D13 0.00357 0.01932 0.000001000.00000 60 D14 -0.00011 0.01334 0.000001000.00000 61 D15 0.01604 0.01542 0.000001000.00000 62 D16 0.05551 -0.06054 0.000001000.00000 63 D17 0.16527 -0.07810 0.000001000.00000 64 D18 -0.00567 0.00793 0.000001000.00000 65 D19 0.05408 -0.03065 0.000001000.00000 66 D20 0.16384 -0.04821 0.000001000.00000 67 D21 -0.00710 0.03782 0.000001000.00000 68 D22 -0.00093 0.00533 0.000001000.00000 69 D23 -0.00364 -0.01737 0.000001000.00000 70 D24 0.01254 -0.01097 0.000001000.00000 71 D25 -0.01338 -0.01884 0.000001000.00000 72 D26 -0.01609 -0.04154 0.000001000.00000 73 D27 0.00009 -0.03514 0.000001000.00000 74 D28 0.00278 0.00906 0.000001000.00000 75 D29 0.00007 -0.01364 0.000001000.00000 76 D30 0.01625 -0.00724 0.000001000.00000 77 D31 -0.05628 0.03215 0.000001000.00000 78 D32 -0.05464 0.00213 0.000001000.00000 79 D33 0.00529 0.04232 0.000001000.00000 80 D34 0.00693 0.01231 0.000001000.00000 81 D35 -0.16550 0.15394 0.000001000.00000 82 D36 -0.16386 0.12393 0.000001000.00000 83 D37 -0.05509 0.04406 0.000001000.00000 84 D38 0.00588 -0.04316 0.000001000.00000 85 D39 -0.16503 0.04859 0.000001000.00000 86 D40 -0.05393 0.08117 0.000001000.00000 87 D41 0.00704 -0.00605 0.000001000.00000 88 D42 -0.16388 0.08570 0.000001000.00000 RFO step: Lambda0=6.906442293D-09 Lambda=-4.51018686D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01070311 RMS(Int)= 0.00004962 Iteration 2 RMS(Cart)= 0.00006375 RMS(Int)= 0.00001484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 -0.00043 0.00000 -0.00129 -0.00129 2.61011 R2 4.04330 0.00037 0.00000 0.00262 0.00261 4.04592 R3 2.02956 0.00000 0.00000 -0.00015 -0.00015 2.02941 R4 2.03008 -0.00007 0.00000 -0.00009 -0.00009 2.03000 R5 2.61133 -0.00015 0.00000 -0.00039 -0.00039 2.61094 R6 2.03419 -0.00007 0.00000 0.00000 0.00000 2.03419 R7 4.03830 0.00003 0.00000 0.00397 0.00397 4.04228 R8 2.02937 0.00001 0.00000 0.00006 0.00006 2.02943 R9 2.03011 -0.00002 0.00000 -0.00006 -0.00006 2.03005 R10 2.61327 -0.00062 0.00000 -0.00239 -0.00239 2.61087 R11 2.03007 -0.00007 0.00000 -0.00009 -0.00009 2.02999 R12 2.02957 -0.00003 0.00000 -0.00012 -0.00012 2.02945 R13 2.60769 0.00069 0.00000 0.00261 0.00261 2.61030 R14 2.03476 -0.00033 0.00000 -0.00070 -0.00070 2.03406 R15 2.03012 0.00004 0.00000 -0.00013 -0.00013 2.02999 R16 2.02931 0.00001 0.00000 0.00012 0.00012 2.02943 A1 1.80563 0.00001 0.00000 -0.00143 -0.00148 1.80414 A2 2.08598 -0.00002 0.00000 0.00255 0.00255 2.08853 A3 2.07754 -0.00005 0.00000 -0.00318 -0.00317 2.07436 A4 1.76759 -0.00003 0.00000 -0.00369 -0.00366 1.76393 A5 1.59016 0.00006 0.00000 0.00436 0.00437 1.59453 A6 2.00071 0.00005 0.00000 0.00102 0.00102 2.00174 A7 2.12359 0.00025 0.00000 0.00002 -0.00001 2.12358 A8 2.04751 0.00024 0.00000 0.00283 0.00284 2.05036 A9 2.05218 -0.00048 0.00000 -0.00257 -0.00255 2.04963 A10 1.80555 -0.00006 0.00000 -0.00102 -0.00105 1.80449 A11 2.08914 -0.00001 0.00000 -0.00079 -0.00078 2.08836 A12 2.07257 -0.00001 0.00000 0.00150 0.00150 2.07407 A13 1.76104 0.00008 0.00000 0.00247 0.00250 1.76354 A14 1.59674 0.00014 0.00000 -0.00111 -0.00110 1.59565 A15 2.00254 -0.00006 0.00000 -0.00087 -0.00087 2.00166 A16 1.80465 0.00009 0.00000 0.00010 0.00007 1.80471 A17 1.59200 0.00017 0.00000 0.00354 0.00355 1.59555 A18 1.76721 -0.00003 0.00000 -0.00363 -0.00361 1.76361 A19 2.07569 -0.00013 0.00000 -0.00121 -0.00121 2.07448 A20 2.08693 -0.00001 0.00000 0.00094 0.00095 2.08787 A21 2.00138 0.00002 0.00000 0.00029 0.00029 2.00166 A22 2.12094 0.00018 0.00000 0.00248 0.00245 2.12339 A23 2.04786 0.00032 0.00000 0.00260 0.00261 2.05048 A24 2.05489 -0.00053 0.00000 -0.00489 -0.00488 2.05001 A25 1.80305 -0.00020 0.00000 0.00077 0.00071 1.80376 A26 1.60028 -0.00017 0.00000 -0.00581 -0.00578 1.59450 A27 1.76088 0.00012 0.00000 0.00309 0.00312 1.76400 A28 2.06992 0.00018 0.00000 0.00487 0.00487 2.07478 A29 2.09212 -0.00003 0.00000 -0.00391 -0.00390 2.08822 A30 2.00171 -0.00002 0.00000 0.00011 0.00011 2.00182 D1 1.11753 0.00000 0.00000 0.01224 0.01223 1.12976 D2 -1.65021 0.00007 0.00000 0.01192 0.01192 -1.63829 D3 3.06355 -0.00004 0.00000 0.00787 0.00785 3.07140 D4 0.29581 0.00002 0.00000 0.00754 0.00753 0.30335 D5 -0.60947 -0.00006 0.00000 0.00896 0.00896 -0.60051 D6 2.90598 0.00000 0.00000 0.00864 0.00865 2.91463 D7 0.02103 -0.00005 0.00000 -0.01975 -0.01975 0.00129 D8 -2.07226 -0.00015 0.00000 -0.02326 -0.02326 -2.09553 D9 2.19428 -0.00011 0.00000 -0.02245 -0.02244 2.17184 D10 -2.14930 -0.00001 0.00000 -0.02041 -0.02041 -2.16972 D11 2.04058 -0.00012 0.00000 -0.02393 -0.02393 2.01665 D12 0.02394 -0.00008 0.00000 -0.02311 -0.02311 0.00083 D13 2.11977 -0.00008 0.00000 -0.02203 -0.02203 2.09773 D14 0.02647 -0.00018 0.00000 -0.02555 -0.02555 0.00092 D15 -1.99017 -0.00014 0.00000 -0.02473 -0.02473 -2.01490 D16 -1.13498 -0.00011 0.00000 0.00384 0.00386 -1.13112 D17 -3.07430 -0.00017 0.00000 0.00185 0.00186 -3.07244 D18 0.59816 0.00001 0.00000 0.00242 0.00243 0.60059 D19 1.63181 -0.00003 0.00000 0.00527 0.00528 1.63709 D20 -0.30752 -0.00009 0.00000 0.00328 0.00328 -0.30424 D21 -2.91824 0.00010 0.00000 0.00385 0.00384 -2.91439 D22 0.01505 -0.00001 0.00000 -0.01408 -0.01408 0.00097 D23 2.11223 -0.00008 0.00000 -0.01430 -0.01430 2.09792 D24 -2.15579 -0.00003 0.00000 -0.01362 -0.01363 -2.16941 D25 2.18607 -0.00002 0.00000 -0.01430 -0.01430 2.17177 D26 -1.99994 -0.00008 0.00000 -0.01453 -0.01453 -2.01446 D27 0.01524 -0.00003 0.00000 -0.01385 -0.01385 0.00139 D28 -2.08041 -0.00004 0.00000 -0.01515 -0.01515 -2.09555 D29 0.01677 -0.00010 0.00000 -0.01537 -0.01537 0.00141 D30 2.03195 -0.00005 0.00000 -0.01469 -0.01469 2.01726 D31 1.12582 -0.00012 0.00000 0.00464 0.00462 1.13044 D32 -1.64376 0.00005 0.00000 0.00513 0.00512 -1.63864 D33 -0.60218 -0.00033 0.00000 0.00076 0.00076 -0.60142 D34 2.91143 -0.00016 0.00000 0.00125 0.00126 2.91269 D35 3.07114 -0.00010 0.00000 0.00065 0.00063 3.07177 D36 0.30156 0.00007 0.00000 0.00113 0.00113 0.30269 D37 -1.14253 0.00013 0.00000 0.01138 0.01139 -1.13113 D38 0.59244 -0.00013 0.00000 0.00656 0.00656 0.59900 D39 -3.08131 0.00013 0.00000 0.00883 0.00886 -3.07245 D40 1.62562 0.00013 0.00000 0.01242 0.01242 1.63804 D41 -2.92259 -0.00013 0.00000 0.00760 0.00758 -2.91501 D42 -0.31316 0.00013 0.00000 0.00988 0.00988 -0.30328 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.030100 0.001800 NO RMS Displacement 0.010704 0.001200 NO Predicted change in Energy=-2.274462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669868 2.718651 0.048058 2 6 0 1.409609 1.555039 -0.032810 3 6 0 0.874945 0.389839 -0.547972 4 6 0 -0.671359 -0.103934 0.845154 5 6 0 -0.600356 0.914101 1.776509 6 6 0 -0.879333 2.224639 1.440839 7 1 0 1.095694 3.587921 0.513182 8 1 0 2.265292 1.464531 0.613994 9 1 0 -0.001340 0.743365 2.654356 10 1 0 -1.637863 2.421780 0.706176 11 1 0 -0.752416 2.999276 2.173745 12 1 0 -0.051836 2.928492 -0.719455 13 1 0 1.457444 -0.512324 -0.537045 14 1 0 0.165961 0.456425 -1.352295 15 1 0 -1.418634 -0.051113 0.075255 16 1 0 -0.385515 -1.100541 1.125170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381213 0.000000 3 C 2.412608 1.381648 0.000000 4 C 3.225095 2.802399 2.139081 0.000000 5 C 2.803108 2.779280 2.802602 1.381614 0.000000 6 C 2.141006 2.803437 3.224803 2.412539 1.381309 7 H 1.073918 2.128206 3.376761 4.106395 3.409091 8 H 2.106770 1.076448 2.106702 3.337280 3.141075 9 H 3.338422 3.141728 3.338826 2.107143 1.076376 10 H 2.418031 3.253371 3.466393 2.707891 2.120172 11 H 2.572972 3.410140 4.106728 3.376631 2.128116 12 H 1.074228 2.119829 2.707968 3.468057 3.253995 13 H 3.376658 2.128505 1.073928 2.570809 3.409070 14 H 2.707873 2.120061 1.074257 2.417414 3.253633 15 H 3.469030 3.254284 2.417304 1.074222 2.120255 16 H 4.106121 3.408151 2.570875 1.073938 2.128187 6 7 8 9 10 6 C 0.000000 7 H 2.572901 0.000000 8 H 3.339177 2.426296 0.000000 9 H 2.106577 3.725535 3.133812 0.000000 10 H 1.074226 2.978165 4.019881 3.048063 0.000000 11 H 1.073928 2.553328 3.727577 2.425745 1.808667 12 H 2.418064 1.808609 3.048008 4.019942 2.191955 13 H 4.106521 4.248041 2.425998 3.726908 4.442464 14 H 3.467105 3.761739 3.047911 4.020395 3.369526 15 H 2.708267 4.444795 4.019792 3.048225 2.561508 16 H 3.376436 4.954815 3.723933 2.426105 3.761738 11 12 13 14 15 11 H 0.000000 12 H 2.977655 0.000000 13 H 4.956127 3.761704 0.000000 14 H 4.443250 2.561062 1.808601 0.000000 15 H 3.761965 3.373092 2.976483 2.192359 0.000000 16 H 4.247661 4.443770 2.550580 2.977601 1.808578 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 -1.070393 1.206485 0.177807 2 6 0 -1.389679 0.000060 -0.414091 3 6 0 -1.069658 -1.206122 0.178922 4 6 0 1.069423 -1.206484 0.177949 5 6 0 1.389601 0.000070 -0.414143 6 6 0 1.070613 1.206055 0.179036 7 1 0 -1.276031 2.123974 -0.341066 8 1 0 -1.566582 -0.000794 -1.475903 9 1 0 1.567229 0.000780 -1.475761 10 1 0 1.095468 1.279831 1.250438 11 1 0 1.277296 2.123885 -0.338835 12 1 0 -1.096485 1.281260 1.249111 13 1 0 -1.275761 -2.124067 -0.338978 14 1 0 -1.095875 -1.279802 1.250328 15 1 0 1.096483 -1.281676 1.249195 16 1 0 1.274818 -2.123774 -0.341410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352149 3.7588458 2.3804694 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8366083842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802639 A.U. after 11 cycles Convg = 0.8137D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182732 0.000013339 -0.000142768 2 6 0.000063636 0.000047366 0.000026863 3 6 -0.000221478 -0.000091657 0.000142596 4 6 0.000283827 -0.000075853 -0.000141618 5 6 -0.000212464 0.000245631 -0.000013740 6 6 -0.000052575 -0.000166175 0.000219677 7 1 0.000012088 -0.000009459 0.000014415 8 1 -0.000046764 0.000048761 -0.000030120 9 1 0.000017903 -0.000022386 -0.000046142 10 1 -0.000002594 -0.000019774 0.000001775 11 1 0.000020512 0.000015965 -0.000017281 12 1 -0.000025785 0.000004307 0.000014399 13 1 0.000040242 0.000027621 -0.000024557 14 1 0.000034868 -0.000008313 -0.000037557 15 1 -0.000034267 0.000007994 0.000016126 16 1 -0.000059879 -0.000017366 0.000017932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283827 RMS 0.000097033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163275 RMS 0.000038556 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 --- -0.11202 0.00294 0.00988 0.01545 0.01621 Eigenvalues --- 0.01904 0.02764 0.03248 0.03896 0.04566 Eigenvalues --- 0.05087 0.05182 0.05700 0.05987 0.06158 Eigenvalues --- 0.06341 0.07130 0.07335 0.07501 0.07698 Eigenvalues --- 0.08448 0.09072 0.11588 0.11743 0.12151 Eigenvalues --- 0.14907 0.18093 0.22458 0.29294 0.32905 Eigenvalues --- 0.34903 0.35069 0.35239 0.35524 0.35726 Eigenvalues --- 0.35887 0.35958 0.36048 0.37105 0.40805 Eigenvalues --- 0.43825 0.473811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.59246 -0.50773 0.25570 0.23961 -0.20711 R13 D36 D35 A16 D5 1 -0.18202 0.15996 0.14259 0.11454 0.10128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.20711 0.00026 -0.11202 2 R2 -0.58311 0.59246 -0.00001 0.00294 3 R3 0.00409 0.00231 -0.00002 0.00988 4 R4 0.00300 0.00122 0.00000 0.01545 5 R5 -0.05319 0.25570 -0.00003 0.01621 6 R6 -0.00001 0.02944 -0.00002 0.01904 7 R7 0.58275 -0.50773 0.00002 0.02764 8 R8 -0.00411 -0.00364 -0.00003 0.03248 9 R9 -0.00302 -0.00602 0.00000 0.03896 10 R10 -0.05321 0.23961 0.00000 0.04566 11 R11 -0.00302 -0.00509 0.00001 0.05087 12 R12 -0.00411 -0.00094 -0.00001 0.05182 13 R13 0.05315 -0.18202 -0.00001 0.05700 14 R14 -0.00001 0.01310 0.00002 0.05987 15 R15 0.00300 -0.00038 0.00000 0.06158 16 R16 0.00409 0.00338 0.00000 0.06341 17 A1 0.11004 -0.09050 -0.00002 0.07130 18 A2 -0.04451 0.02809 -0.00001 0.07335 19 A3 -0.01450 0.03389 0.00002 0.07501 20 A4 0.04297 0.06779 0.00001 0.07698 21 A5 0.00031 -0.08441 0.00002 0.08448 22 A6 -0.02087 -0.00802 -0.00001 0.09072 23 A7 -0.00008 -0.01923 0.00003 0.11588 24 A8 -0.00675 0.03502 0.00013 0.11743 25 A9 0.00680 -0.00895 -0.00003 0.12151 26 A10 -0.10980 0.08673 -0.00008 0.14907 27 A11 0.04454 -0.04820 0.00002 0.18093 28 A12 0.01459 -0.02812 0.00012 0.22458 29 A13 -0.04305 -0.01319 0.00006 0.29294 30 A14 -0.00053 0.01632 -0.00004 0.32905 31 A15 0.02093 0.03123 0.00000 0.34903 32 A16 -0.10982 0.11454 0.00001 0.35069 33 A17 -0.00051 -0.07378 -0.00001 0.35239 34 A18 -0.04306 0.07529 0.00000 0.35524 35 A19 0.01465 -0.02015 0.00000 0.35726 36 A20 0.04451 -0.05223 0.00001 0.35887 37 A21 0.02093 0.01080 -0.00001 0.35958 38 A22 0.00005 -0.02767 0.00002 0.36048 39 A23 0.00674 0.04071 -0.00008 0.37105 40 A24 -0.00683 -0.01776 -0.00007 0.40805 41 A25 0.11002 -0.06084 0.00005 0.43825 42 A26 0.00027 -0.05745 -0.00003 0.47381 43 A27 0.04302 0.04406 0.000001000.00000 44 A28 -0.01444 0.04514 0.000001000.00000 45 A29 -0.04451 -0.00466 0.000001000.00000 46 A30 -0.02086 -0.00165 0.000001000.00000 47 D1 0.05527 -0.04181 0.000001000.00000 48 D2 0.05399 -0.06100 0.000001000.00000 49 D3 0.16500 -0.00766 0.000001000.00000 50 D4 0.16372 -0.02685 0.000001000.00000 51 D5 -0.00593 0.10128 0.000001000.00000 52 D6 -0.00721 0.08210 0.000001000.00000 53 D7 0.00004 0.00933 0.000001000.00000 54 D8 -0.00318 -0.01107 0.000001000.00000 55 D9 0.01302 -0.00154 0.000001000.00000 56 D10 -0.01298 -0.01408 0.000001000.00000 57 D11 -0.01620 -0.03447 0.000001000.00000 58 D12 -0.00001 -0.02495 0.000001000.00000 59 D13 0.00323 0.00529 0.000001000.00000 60 D14 0.00001 -0.01510 0.000001000.00000 61 D15 0.01620 -0.00558 0.000001000.00000 62 D16 0.05570 -0.06946 0.000001000.00000 63 D17 0.16531 -0.09105 0.000001000.00000 64 D18 -0.00558 -0.00763 0.000001000.00000 65 D19 0.05422 -0.04133 0.000001000.00000 66 D20 0.16383 -0.06292 0.000001000.00000 67 D21 -0.00706 0.02050 0.000001000.00000 68 D22 -0.00005 0.02705 0.000001000.00000 69 D23 -0.00328 0.00380 0.000001000.00000 70 D24 0.01289 0.00713 0.000001000.00000 71 D25 -0.01293 0.00297 0.000001000.00000 72 D26 -0.01617 -0.02028 0.000001000.00000 73 D27 0.00000 -0.01695 0.000001000.00000 74 D28 0.00323 0.03714 0.000001000.00000 75 D29 0.00000 0.01389 0.000001000.00000 76 D30 0.01617 0.01722 0.000001000.00000 77 D31 -0.05575 -0.00675 0.000001000.00000 78 D32 -0.05426 0.01061 0.000001000.00000 79 D33 0.00557 0.01924 0.000001000.00000 80 D34 0.00707 0.03661 0.000001000.00000 81 D35 -0.16532 0.14259 0.000001000.00000 82 D36 -0.16383 0.15996 0.000001000.00000 83 D37 -0.05527 0.07352 0.000001000.00000 84 D38 0.00596 -0.01620 0.000001000.00000 85 D39 -0.16498 0.06364 0.000001000.00000 86 D40 -0.05400 0.06803 0.000001000.00000 87 D41 0.00722 -0.02169 0.000001000.00000 88 D42 -0.16372 0.05815 0.000001000.00000 RFO step: Lambda0=6.007907590D-07 Lambda=-5.52449826D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080200 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61011 -0.00006 0.00000 0.00040 0.00040 2.61052 R2 4.04592 0.00016 0.00000 -0.00186 -0.00186 4.04406 R3 2.02941 0.00000 0.00000 0.00002 0.00002 2.02943 R4 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R5 2.61094 0.00007 0.00000 -0.00043 -0.00043 2.61051 R6 2.03419 -0.00006 0.00000 -0.00022 -0.00022 2.03397 R7 4.04228 -0.00010 0.00000 0.00065 0.00065 4.04292 R8 2.02943 0.00000 0.00000 0.00003 0.00003 2.02946 R9 2.03005 0.00000 0.00000 0.00003 0.00003 2.03008 R10 2.61087 0.00009 0.00000 -0.00029 -0.00029 2.61058 R11 2.02999 0.00001 0.00000 0.00008 0.00008 2.03007 R12 2.02945 0.00000 0.00000 0.00001 0.00001 2.02946 R13 2.61030 -0.00016 0.00000 0.00013 0.00013 2.61042 R14 2.03406 -0.00002 0.00000 0.00002 0.00002 2.03408 R15 2.02999 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 A1 1.80414 -0.00003 0.00000 0.00019 0.00019 1.80433 A2 2.08853 -0.00001 0.00000 -0.00034 -0.00034 2.08819 A3 2.07436 0.00003 0.00000 0.00017 0.00017 2.07453 A4 1.76393 0.00003 0.00000 -0.00018 -0.00018 1.76375 A5 1.59453 -0.00002 0.00000 0.00033 0.00033 1.59485 A6 2.00174 0.00000 0.00000 0.00002 0.00002 2.00175 A7 2.12358 0.00003 0.00000 0.00030 0.00030 2.12387 A8 2.05036 -0.00006 0.00000 -0.00058 -0.00058 2.04977 A9 2.04963 0.00002 0.00000 0.00026 0.00026 2.04989 A10 1.80449 0.00003 0.00000 0.00010 0.00010 1.80459 A11 2.08836 -0.00003 0.00000 -0.00026 -0.00026 2.08810 A12 2.07407 0.00000 0.00000 0.00027 0.00027 2.07434 A13 1.76354 0.00003 0.00000 0.00045 0.00045 1.76399 A14 1.59565 0.00001 0.00000 -0.00005 -0.00005 1.59559 A15 2.00166 0.00000 0.00000 -0.00026 -0.00026 2.00140 A16 1.80471 0.00000 0.00000 -0.00028 -0.00028 1.80443 A17 1.59555 0.00002 0.00000 0.00071 0.00071 1.59626 A18 1.76361 0.00004 0.00000 -0.00019 -0.00019 1.76342 A19 2.07448 -0.00002 0.00000 -0.00015 -0.00015 2.07433 A20 2.08787 0.00000 0.00000 0.00017 0.00017 2.08804 A21 2.00166 0.00000 0.00000 -0.00013 -0.00013 2.00153 A22 2.12339 0.00008 0.00000 0.00030 0.00030 2.12370 A23 2.05048 -0.00008 0.00000 -0.00082 -0.00082 2.04966 A24 2.05001 0.00000 0.00000 0.00022 0.00022 2.05022 A25 1.80376 -0.00001 0.00000 0.00050 0.00050 1.80426 A26 1.59450 0.00000 0.00000 0.00034 0.00034 1.59484 A27 1.76400 0.00000 0.00000 -0.00019 -0.00019 1.76381 A28 2.07478 -0.00002 0.00000 -0.00045 -0.00045 2.07433 A29 2.08822 0.00003 0.00000 0.00016 0.00016 2.08839 A30 2.00182 0.00000 0.00000 -0.00006 -0.00006 2.00177 D1 1.12976 -0.00002 0.00000 0.00011 0.00011 1.12987 D2 -1.63829 -0.00002 0.00000 0.00014 0.00014 -1.63815 D3 3.07140 -0.00002 0.00000 -0.00014 -0.00014 3.07126 D4 0.30335 -0.00002 0.00000 -0.00010 -0.00010 0.30324 D5 -0.60051 0.00001 0.00000 -0.00045 -0.00045 -0.60096 D6 2.91463 0.00001 0.00000 -0.00042 -0.00042 2.91421 D7 0.00129 -0.00003 0.00000 -0.00107 -0.00107 0.00022 D8 -2.09553 -0.00001 0.00000 -0.00078 -0.00078 -2.09630 D9 2.17184 -0.00001 0.00000 -0.00077 -0.00077 2.17106 D10 -2.16972 -0.00001 0.00000 -0.00069 -0.00069 -2.17041 D11 2.01665 0.00001 0.00000 -0.00040 -0.00040 2.01625 D12 0.00083 0.00001 0.00000 -0.00040 -0.00040 0.00043 D13 2.09773 -0.00001 0.00000 -0.00077 -0.00077 2.09697 D14 0.00092 0.00001 0.00000 -0.00047 -0.00047 0.00045 D15 -2.01490 0.00001 0.00000 -0.00047 -0.00047 -2.01537 D16 -1.13112 0.00001 0.00000 0.00111 0.00111 -1.13001 D17 -3.07244 -0.00003 0.00000 0.00061 0.00061 -3.07183 D18 0.60059 0.00004 0.00000 0.00120 0.00120 0.60179 D19 1.63709 0.00000 0.00000 0.00090 0.00090 1.63799 D20 -0.30424 -0.00004 0.00000 0.00040 0.00040 -0.30383 D21 -2.91439 0.00003 0.00000 0.00099 0.00099 -2.91340 D22 0.00097 0.00002 0.00000 -0.00113 -0.00113 -0.00016 D23 2.09792 0.00000 0.00000 -0.00113 -0.00113 2.09680 D24 -2.16941 0.00000 0.00000 -0.00112 -0.00112 -2.17054 D25 2.17177 0.00000 0.00000 -0.00119 -0.00119 2.17058 D26 -2.01446 -0.00002 0.00000 -0.00119 -0.00119 -2.01565 D27 0.00139 -0.00001 0.00000 -0.00119 -0.00119 0.00020 D28 -2.09555 0.00001 0.00000 -0.00142 -0.00142 -2.09697 D29 0.00141 -0.00001 0.00000 -0.00141 -0.00141 -0.00001 D30 2.01726 -0.00001 0.00000 -0.00141 -0.00141 2.01585 D31 1.13044 -0.00002 0.00000 0.00003 0.00003 1.13047 D32 -1.63864 0.00001 0.00000 0.00088 0.00088 -1.63776 D33 -0.60142 -0.00003 0.00000 -0.00060 -0.00060 -0.60202 D34 2.91269 -0.00001 0.00000 0.00025 0.00025 2.91294 D35 3.07177 0.00003 0.00000 -0.00032 -0.00032 3.07144 D36 0.30269 0.00005 0.00000 0.00053 0.00053 0.30322 D37 -1.13113 0.00004 0.00000 0.00075 0.00075 -1.13038 D38 0.59900 0.00002 0.00000 0.00130 0.00130 0.60030 D39 -3.07245 0.00004 0.00000 0.00056 0.00056 -3.07189 D40 1.63804 0.00000 0.00000 -0.00031 -0.00031 1.63773 D41 -2.91501 -0.00001 0.00000 0.00024 0.00024 -2.91477 D42 -0.30328 0.00000 0.00000 -0.00050 -0.00050 -0.30378 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002693 0.001800 NO RMS Displacement 0.000802 0.001200 YES Predicted change in Energy= 2.416643D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669177 2.718615 0.048038 2 6 0 1.409435 1.555085 -0.032930 3 6 0 0.875469 0.389613 -0.547593 4 6 0 -0.671953 -0.103836 0.844932 5 6 0 -0.600633 0.914010 1.776239 6 6 0 -0.878679 2.224906 1.440912 7 1 0 1.095108 3.587891 0.513076 8 1 0 2.265143 1.465551 0.613784 9 1 0 -0.001116 0.742395 2.653586 10 1 0 -1.637829 2.422355 0.706954 11 1 0 -0.750991 2.999400 2.173824 12 1 0 -0.052624 2.928444 -0.719406 13 1 0 1.458561 -0.512176 -0.535974 14 1 0 0.167038 0.455208 -1.352508 15 1 0 -1.419418 -0.050686 0.075180 16 1 0 -0.386528 -1.100626 1.124746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.412796 1.381421 0.000000 4 C 3.224888 2.802649 2.139424 0.000000 5 C 2.802801 2.779289 2.802511 1.381460 0.000000 6 C 2.140024 2.802916 3.224824 2.412668 1.381377 7 H 1.073927 2.128198 3.376721 4.106274 3.408923 8 H 2.106501 1.076333 2.106569 3.338104 3.141365 9 H 3.338206 3.141256 3.337724 2.106504 1.076387 10 H 2.417482 3.253522 3.467362 2.708061 2.119965 11 H 2.571902 3.409289 4.106394 3.376726 2.128270 12 H 1.074241 2.120137 2.708605 3.467772 3.253690 13 H 3.376716 2.128153 1.073943 2.571524 3.408903 14 H 2.708631 2.120039 1.074274 2.417680 3.254055 15 H 3.468716 3.254628 2.418309 1.074265 2.120059 16 H 4.106144 3.408592 2.571024 1.073943 2.128155 6 7 8 9 10 6 C 0.000000 7 H 2.571856 0.000000 8 H 3.338320 2.425584 0.000000 9 H 2.106783 3.725633 3.133636 0.000000 10 H 1.074239 2.977417 4.019621 3.048028 0.000000 11 H 1.073921 2.551957 3.726055 2.426223 1.808638 12 H 2.417500 1.808638 3.047867 4.019768 2.191690 13 H 4.106384 4.247724 2.425680 3.725305 4.443420 14 H 3.468219 3.762369 3.047809 4.019893 3.371735 15 H 2.708494 4.444529 4.020580 3.047742 2.561791 16 H 3.376586 4.954955 3.725280 2.425411 3.761874 11 12 13 14 15 11 H 0.000000 12 H 2.977168 0.000000 13 H 4.955431 3.762339 0.000000 14 H 4.444177 2.562414 1.808478 0.000000 15 H 3.762197 3.372641 2.978128 2.193414 0.000000 16 H 4.247778 4.443624 2.551199 2.977220 1.808541 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 -1.070111 1.206321 0.178336 2 6 0 -1.389725 -0.000166 -0.413758 3 6 0 -1.069539 -1.206475 0.178378 4 6 0 1.069885 -1.206213 0.178368 5 6 0 1.389564 0.000158 -0.414005 6 6 0 1.069914 1.206455 0.178341 7 1 0 -1.276104 2.123735 -0.340546 8 1 0 -1.567065 -0.000164 -1.475380 9 1 0 1.566571 -0.000147 -1.475738 10 1 0 1.095730 1.280792 1.249693 11 1 0 1.275853 2.124104 -0.340134 12 1 0 -1.095960 1.281135 1.249657 13 1 0 -1.275617 -2.123989 -0.340325 14 1 0 -1.096162 -1.281278 1.249714 15 1 0 1.097251 -1.280999 1.249678 16 1 0 1.275582 -2.123673 -0.340580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350077 3.7595265 2.3805173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8417691001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802377 A.U. after 9 cycles Convg = 0.4813D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086020 -0.000052640 -0.000053917 2 6 0.000015500 0.000185327 0.000035407 3 6 -0.000122445 -0.000115983 -0.000053184 4 6 0.000059423 -0.000081067 -0.000093968 5 6 -0.000028717 0.000064053 0.000077945 6 6 -0.000038793 -0.000070671 0.000059040 7 1 0.000016100 0.000004064 -0.000019106 8 1 0.000020261 -0.000008458 0.000024395 9 1 0.000000766 0.000048983 -0.000006685 10 1 -0.000015162 0.000004917 0.000011786 11 1 -0.000002593 -0.000008143 0.000013956 12 1 0.000005798 -0.000001435 -0.000004599 13 1 0.000014159 0.000011621 0.000001347 14 1 -0.000010951 0.000004541 0.000017184 15 1 0.000039989 0.000016263 -0.000035898 16 1 -0.000039354 -0.000001372 0.000026296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185327 RMS 0.000052273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132005 RMS 0.000027594 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 --- -0.09256 -0.00338 0.00969 0.01330 0.01564 Eigenvalues --- 0.01885 0.02772 0.03295 0.03801 0.04617 Eigenvalues --- 0.05096 0.05167 0.05700 0.06062 0.06161 Eigenvalues --- 0.06352 0.07103 0.07371 0.07519 0.07703 Eigenvalues --- 0.08400 0.09098 0.11605 0.11991 0.12196 Eigenvalues --- 0.14875 0.18161 0.22589 0.29632 0.32955 Eigenvalues --- 0.34903 0.35069 0.35241 0.35525 0.35727 Eigenvalues --- 0.35887 0.35960 0.36051 0.37217 0.40863 Eigenvalues --- 0.43901 0.474621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 D36 1 0.55645 -0.53154 -0.24207 -0.23134 -0.21329 R1 R13 A16 D35 D37 1 0.19528 0.17298 -0.12605 -0.12559 -0.11696 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.19528 -0.00018 -0.09256 2 R2 -0.58300 -0.53154 0.00000 -0.00338 3 R3 0.00410 -0.00304 -0.00001 0.00969 4 R4 0.00301 -0.00147 0.00001 0.01330 5 R5 -0.05320 -0.24207 0.00000 0.01564 6 R6 0.00000 -0.02495 -0.00001 0.01885 7 R7 0.58289 0.55645 -0.00005 0.02772 8 R8 -0.00411 0.00172 0.00002 0.03295 9 R9 -0.00302 0.00419 0.00002 0.03801 10 R10 -0.05317 -0.23134 -0.00005 0.04617 11 R11 -0.00302 0.00217 0.00003 0.05096 12 R12 -0.00411 0.00043 -0.00001 0.05167 13 R13 0.05316 0.17298 0.00003 0.05700 14 R14 0.00000 -0.01746 0.00004 0.06062 15 R15 0.00301 -0.00050 0.00000 0.06161 16 R16 0.00410 -0.00290 0.00002 0.06352 17 A1 0.10997 0.08745 -0.00001 0.07103 18 A2 -0.04452 -0.01455 0.00002 0.07371 19 A3 -0.01452 -0.04496 0.00000 0.07519 20 A4 0.04304 -0.06281 -0.00002 0.07703 21 A5 0.00033 0.07318 0.00003 0.08400 22 A6 -0.02089 0.00938 -0.00001 0.09098 23 A7 -0.00002 0.00948 0.00002 0.11605 24 A8 -0.00676 -0.01731 -0.00001 0.11991 25 A9 0.00677 0.00757 0.00001 0.12196 26 A10 -0.10989 -0.09647 0.00000 0.14875 27 A11 0.04459 0.06460 -0.00002 0.18161 28 A12 0.01461 0.02001 -0.00001 0.22589 29 A13 -0.04306 0.00000 0.00013 0.29632 30 A14 -0.00041 -0.03295 -0.00003 0.32955 31 A15 0.02095 -0.01981 0.00000 0.34903 32 A16 -0.10988 -0.12605 0.00000 0.35069 33 A17 -0.00043 0.03186 0.00000 0.35241 34 A18 -0.04307 -0.06027 0.00000 0.35525 35 A19 0.01467 0.03800 0.00000 0.35727 36 A20 0.04451 0.04416 0.00000 0.35887 37 A21 0.02096 -0.00063 -0.00001 0.35960 38 A22 0.00001 0.03008 0.00000 0.36051 39 A23 0.00676 -0.01524 0.00003 0.37217 40 A24 -0.00678 0.01350 0.00001 0.40863 41 A25 0.10995 0.04171 -0.00002 0.43901 42 A26 0.00037 0.05405 0.00004 0.47462 43 A27 0.04302 -0.04432 0.000001000.00000 44 A28 -0.01452 -0.03291 0.000001000.00000 45 A29 -0.04452 -0.00187 0.000001000.00000 46 A30 -0.02089 0.00859 0.000001000.00000 47 D1 0.05539 0.04757 0.000001000.00000 48 D2 0.05404 0.04699 0.000001000.00000 49 D3 0.16509 0.02390 0.000001000.00000 50 D4 0.16374 0.02332 0.000001000.00000 51 D5 -0.00583 -0.07675 0.000001000.00000 52 D6 -0.00718 -0.07733 0.000001000.00000 53 D7 -0.00001 0.02192 0.000001000.00000 54 D8 -0.00322 0.03365 0.000001000.00000 55 D9 0.01297 0.01783 0.000001000.00000 56 D10 -0.01299 0.02953 0.000001000.00000 57 D11 -0.01620 0.04127 0.000001000.00000 58 D12 0.00000 0.02544 0.000001000.00000 59 D13 0.00321 0.01076 0.000001000.00000 60 D14 0.00000 0.02249 0.000001000.00000 61 D15 0.01619 0.00667 0.000001000.00000 62 D16 0.05553 0.02993 0.000001000.00000 63 D17 0.16518 0.06696 0.000001000.00000 64 D18 -0.00571 -0.06019 0.000001000.00000 65 D19 0.05412 0.02545 0.000001000.00000 66 D20 0.16377 0.06248 0.000001000.00000 67 D21 -0.00712 -0.06467 0.000001000.00000 68 D22 0.00001 0.01313 0.000001000.00000 69 D23 -0.00326 0.04082 0.000001000.00000 70 D24 0.01293 0.04013 0.000001000.00000 71 D25 -0.01294 0.04580 0.000001000.00000 72 D26 -0.01621 0.07349 0.000001000.00000 73 D27 -0.00003 0.07280 0.000001000.00000 74 D28 0.00326 0.01794 0.000001000.00000 75 D29 -0.00001 0.04563 0.000001000.00000 76 D30 0.01617 0.04495 0.000001000.00000 77 D31 -0.05556 0.01700 0.000001000.00000 78 D32 -0.05414 -0.07071 0.000001000.00000 79 D33 0.00569 0.04180 0.000001000.00000 80 D34 0.00711 -0.04591 0.000001000.00000 81 D35 -0.16520 -0.12559 0.000001000.00000 82 D36 -0.16378 -0.21329 0.000001000.00000 83 D37 -0.05541 -0.11696 0.000001000.00000 84 D38 0.00582 -0.03871 0.000001000.00000 85 D39 -0.16510 -0.09021 0.000001000.00000 86 D40 -0.05406 -0.03508 0.000001000.00000 87 D41 0.00716 0.04317 0.000001000.00000 88 D42 -0.16376 -0.00832 0.000001000.00000 RFO step: Lambda0=3.684393076D-07 Lambda=-3.37526727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08982119 RMS(Int)= 0.00409432 Iteration 2 RMS(Cart)= 0.00478218 RMS(Int)= 0.00128267 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00128265 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00008 0.00000 -0.01640 -0.01642 2.59410 R2 4.04406 0.00010 0.00000 0.11839 0.11774 4.16180 R3 2.02943 0.00000 0.00000 -0.00206 -0.00206 2.02737 R4 2.03002 0.00000 0.00000 -0.00125 -0.00125 2.02877 R5 2.61051 0.00013 0.00000 0.00668 0.00683 2.61734 R6 2.03397 0.00003 0.00000 -0.00162 -0.00162 2.03235 R7 4.04292 -0.00004 0.00000 -0.09377 -0.09311 3.94981 R8 2.02946 0.00000 0.00000 -0.00131 -0.00131 2.02815 R9 2.03008 -0.00001 0.00000 0.00306 0.00306 2.03315 R10 2.61058 0.00011 0.00000 0.01698 0.01712 2.62771 R11 2.03007 0.00000 0.00000 -0.00061 -0.00061 2.02945 R12 2.02946 0.00000 0.00000 0.00103 0.00103 2.03049 R13 2.61042 -0.00005 0.00000 -0.02679 -0.02703 2.58339 R14 2.03408 -0.00001 0.00000 0.00388 0.00388 2.03796 R15 2.03002 0.00000 0.00000 -0.00274 -0.00274 2.02728 R16 2.02942 0.00000 0.00000 -0.00229 -0.00229 2.02713 A1 1.80433 0.00000 0.00000 -0.02705 -0.03071 1.77362 A2 2.08819 -0.00001 0.00000 0.02909 0.02810 2.11629 A3 2.07453 0.00000 0.00000 0.01669 0.01483 2.08936 A4 1.76375 0.00002 0.00000 -0.01234 -0.00935 1.75440 A5 1.59485 0.00000 0.00000 -0.05973 -0.05906 1.53580 A6 2.00175 0.00000 0.00000 0.00332 0.00126 2.00302 A7 2.12387 -0.00001 0.00000 -0.00870 -0.00910 2.11477 A8 2.04977 0.00001 0.00000 0.00826 0.00836 2.05814 A9 2.04989 0.00000 0.00000 0.00773 0.00751 2.05740 A10 1.80459 0.00001 0.00000 -0.00225 -0.00520 1.79939 A11 2.08810 -0.00002 0.00000 0.03375 0.03372 2.12182 A12 2.07434 0.00001 0.00000 -0.02558 -0.02514 2.04920 A13 1.76399 0.00000 0.00000 -0.04502 -0.04325 1.72074 A14 1.59559 -0.00001 0.00000 0.03136 0.03237 1.62797 A15 2.00140 0.00001 0.00000 -0.00109 -0.00095 2.00046 A16 1.80443 0.00001 0.00000 0.00414 0.00078 1.80521 A17 1.59626 -0.00005 0.00000 0.03377 0.03472 1.63098 A18 1.76342 0.00003 0.00000 -0.03100 -0.02982 1.73360 A19 2.07433 0.00001 0.00000 0.00656 0.00629 2.08061 A20 2.08804 -0.00001 0.00000 -0.00770 -0.00710 2.08095 A21 2.00153 0.00000 0.00000 -0.00133 -0.00123 2.00030 A22 2.12370 -0.00001 0.00000 -0.01781 -0.02215 2.10155 A23 2.04966 0.00004 0.00000 0.00512 0.00499 2.05465 A24 2.05022 -0.00004 0.00000 0.04276 0.04329 2.09352 A25 1.80426 0.00000 0.00000 -0.04853 -0.05215 1.75211 A26 1.59484 0.00000 0.00000 -0.02760 -0.02697 1.56787 A27 1.76381 0.00002 0.00000 -0.02843 -0.02546 1.73835 A28 2.07433 0.00000 0.00000 0.00790 0.00528 2.07961 A29 2.08839 -0.00001 0.00000 0.03230 0.03118 2.11957 A30 2.00177 0.00000 0.00000 0.01292 0.01100 2.01276 D1 1.12987 -0.00001 0.00000 -0.03958 -0.04154 1.08833 D2 -1.63815 -0.00001 0.00000 -0.06331 -0.06425 -1.70241 D3 3.07126 0.00001 0.00000 -0.06011 -0.06218 3.00908 D4 0.30324 0.00001 0.00000 -0.08384 -0.08489 0.21835 D5 -0.60096 -0.00001 0.00000 0.04205 0.04218 -0.55877 D6 2.91421 -0.00001 0.00000 0.01832 0.01947 2.93368 D7 0.00022 0.00000 0.00000 0.14242 0.14102 0.14124 D8 -2.09630 0.00000 0.00000 0.15020 0.14923 -1.94707 D9 2.17106 0.00000 0.00000 0.14665 0.14610 2.31717 D10 -2.17041 0.00000 0.00000 0.12635 0.12588 -2.04454 D11 2.01625 0.00000 0.00000 0.13414 0.13408 2.15034 D12 0.00043 0.00000 0.00000 0.13058 0.13096 0.13139 D13 2.09697 0.00000 0.00000 0.13804 0.13765 2.23462 D14 0.00045 0.00000 0.00000 0.14583 0.14586 0.14631 D15 -2.01537 -0.00001 0.00000 0.14227 0.14273 -1.87264 D16 -1.13001 0.00000 0.00000 -0.10389 -0.10319 -1.23319 D17 -3.07183 -0.00001 0.00000 -0.06233 -0.06104 -3.13287 D18 0.60179 -0.00001 0.00000 -0.07642 -0.07634 0.52545 D19 1.63799 0.00000 0.00000 -0.08005 -0.08031 1.55768 D20 -0.30383 -0.00001 0.00000 -0.03849 -0.03817 -0.34200 D21 -2.91340 -0.00001 0.00000 -0.05258 -0.05346 -2.96686 D22 -0.00016 0.00001 0.00000 0.12170 0.12211 0.12195 D23 2.09680 0.00001 0.00000 0.13902 0.13934 2.23613 D24 -2.17054 0.00001 0.00000 0.14160 0.14172 -2.02881 D25 2.17058 0.00000 0.00000 0.13901 0.13942 2.30999 D26 -2.01565 0.00000 0.00000 0.15633 0.15664 -1.85901 D27 0.00020 -0.00001 0.00000 0.15891 0.15903 0.15923 D28 -2.09697 0.00001 0.00000 0.13962 0.13976 -1.95721 D29 -0.00001 0.00000 0.00000 0.15694 0.15698 0.15698 D30 2.01585 0.00000 0.00000 0.15953 0.15937 2.17522 D31 1.13047 -0.00002 0.00000 0.00750 0.00653 1.13700 D32 -1.63776 -0.00001 0.00000 -0.09226 -0.09166 -1.72942 D33 -0.60202 0.00002 0.00000 -0.03729 -0.03760 -0.63962 D34 2.91294 0.00004 0.00000 -0.13704 -0.13579 2.77715 D35 3.07144 0.00002 0.00000 -0.03186 -0.03308 3.03837 D36 0.30322 0.00003 0.00000 -0.13161 -0.13127 0.17195 D37 -1.13038 0.00002 0.00000 -0.11187 -0.11084 -1.24123 D38 0.60030 0.00002 0.00000 -0.17100 -0.17172 0.42858 D39 -3.07189 0.00000 0.00000 -0.05771 -0.05619 -3.12808 D40 1.63773 0.00002 0.00000 -0.01976 -0.01865 1.61908 D41 -2.91477 0.00002 0.00000 -0.07889 -0.07953 -2.99430 D42 -0.30378 0.00000 0.00000 0.03440 0.03601 -0.26777 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.289287 0.001800 NO RMS Displacement 0.090566 0.001200 NO Predicted change in Energy=-1.005292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743037 2.728869 0.071568 2 6 0 1.411594 1.533129 -0.015904 3 6 0 0.809112 0.413543 -0.565330 4 6 0 -0.618201 -0.108500 0.869586 5 6 0 -0.562969 0.943169 1.777601 6 6 0 -0.933327 2.203730 1.399834 7 1 0 1.160264 3.562308 0.602875 8 1 0 2.261167 1.382997 0.626226 9 1 0 0.010933 0.798039 2.679049 10 1 0 -1.615841 2.324577 0.581025 11 1 0 -0.885630 3.029341 2.083061 12 1 0 0.018928 2.989634 -0.676923 13 1 0 1.322957 -0.526503 -0.629739 14 1 0 0.070602 0.574015 -1.331097 15 1 0 -1.419021 -0.142276 0.154816 16 1 0 -0.233444 -1.069924 1.156214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372739 0.000000 3 C 2.402237 1.385037 0.000000 4 C 3.246609 2.756648 2.090152 0.000000 5 C 2.793730 2.731961 2.766304 1.390522 0.000000 6 C 2.202330 2.820048 3.178479 2.393089 1.367073 7 H 1.072840 2.136263 3.376793 4.087653 3.348044 8 H 2.103267 1.075474 2.113790 3.251853 3.081372 9 H 3.326114 3.124897 3.363171 2.119382 1.078440 10 H 2.446897 3.185605 3.293415 2.645452 2.109176 11 H 2.605560 3.452759 4.090052 3.374921 2.132963 12 H 1.073579 2.120818 2.696866 3.520803 3.248278 13 H 3.380176 2.150985 1.073253 2.488131 3.392924 14 H 2.657638 2.109003 1.075895 2.404846 3.194009 15 H 3.595122 3.293708 2.406683 1.073941 2.131771 16 H 4.069497 3.294829 2.500262 1.074490 2.132428 6 7 8 9 10 6 C 0.000000 7 H 2.619923 0.000000 8 H 3.387751 2.441706 0.000000 9 H 2.122259 3.643163 3.101581 0.000000 10 H 1.072790 3.039608 3.989963 3.062420 0.000000 11 H 1.072710 2.580830 3.838639 2.477445 1.812736 12 H 2.416062 1.807895 3.050756 4.008204 2.167304 13 H 4.082175 4.273661 2.470602 3.797880 4.269794 14 H 3.334941 3.722567 3.046989 4.016842 3.092696 15 H 2.699946 4.536233 4.011541 3.049707 2.511126 16 H 3.356485 4.868899 3.538473 2.422402 3.710054 11 12 13 14 15 11 H 0.000000 12 H 2.904705 0.000000 13 H 4.988102 3.750458 0.000000 14 H 4.312712 2.503164 1.808711 0.000000 15 H 3.749905 3.545186 2.877777 2.222608 0.000000 16 H 4.253042 4.461400 2.430497 2.996948 1.808016 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 -1.188447 1.134465 0.119148 2 6 0 -1.367878 -0.113550 -0.423692 3 6 0 -0.950028 -1.252633 0.244305 4 6 0 1.133333 -1.134848 0.124030 5 6 0 1.354171 0.118636 -0.435932 6 6 0 1.007122 1.251822 0.245489 7 1 0 -1.399940 2.022369 -0.444661 8 1 0 -1.527383 -0.182935 -1.485007 9 1 0 1.554381 0.166993 -1.494521 10 1 0 0.944114 1.219293 1.315933 11 1 0 1.158706 2.226633 -0.175787 12 1 0 -1.218828 1.260570 1.184862 13 1 0 -1.079918 -2.230914 -0.177554 14 1 0 -0.951201 -1.224584 1.319833 15 1 0 1.266677 -1.267392 1.181385 16 1 0 1.323750 -2.013383 -0.464568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596239 3.7904890 2.4161060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6114608591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602187510 A.U. after 14 cycles Convg = 0.5797D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008427886 -0.003642571 -0.006895701 2 6 0.005001894 0.015890884 -0.001088878 3 6 -0.016551072 -0.010213007 0.005791273 4 6 0.015313880 -0.003537483 -0.012764237 5 6 -0.014601589 0.003902623 0.005930776 6 6 -0.002422971 -0.005427562 0.011382607 7 1 0.002029355 -0.000725576 -0.000032549 8 1 0.000196183 -0.000228436 0.000444394 9 1 0.000781259 0.003771594 -0.002985111 10 1 -0.000865000 -0.000043374 0.000262347 11 1 0.001267899 0.000026630 0.000451215 12 1 0.000155391 -0.000603494 -0.000060055 13 1 0.003577897 0.002092023 -0.001271643 14 1 0.002409444 -0.000968766 -0.002084046 15 1 -0.000598703 0.000455351 0.000462609 16 1 -0.004121752 -0.000748834 0.002457000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016551072 RMS 0.006032490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011694106 RMS 0.002609865 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 26 27 28 29 30 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 --- -0.10243 0.00357 0.01000 0.01485 0.01591 Eigenvalues --- 0.01937 0.02920 0.03299 0.03826 0.04632 Eigenvalues --- 0.05078 0.05176 0.05739 0.06081 0.06183 Eigenvalues --- 0.06413 0.07117 0.07389 0.07535 0.07701 Eigenvalues --- 0.08514 0.09098 0.11614 0.12071 0.12325 Eigenvalues --- 0.14931 0.18346 0.22861 0.29827 0.32956 Eigenvalues --- 0.34904 0.35071 0.35242 0.35528 0.35727 Eigenvalues --- 0.35887 0.35962 0.36051 0.37238 0.40804 Eigenvalues --- 0.43920 0.474181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.55557 -0.54902 0.24262 0.23008 -0.19833 R13 D36 A16 D35 D6 1 -0.17710 0.15838 0.12319 0.11118 0.10207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 -0.19833 0.01843 -0.10243 2 R2 -0.59034 0.55557 -0.00233 0.00357 3 R3 0.00340 0.00252 -0.00013 0.01000 4 R4 0.00234 0.00063 0.00159 0.01485 5 R5 -0.05482 0.24262 0.00311 0.01591 6 R6 -0.00056 0.02446 0.00131 0.01937 7 R7 0.56923 -0.54902 0.00334 0.02920 8 R8 -0.00479 -0.00179 -0.00055 0.03299 9 R9 -0.00361 -0.00305 0.00168 0.03826 10 R10 -0.05476 0.23008 -0.00228 0.04632 11 R11 -0.00368 -0.00182 0.00189 0.05078 12 R12 -0.00475 -0.00055 -0.00122 0.05176 13 R13 0.05125 -0.17710 0.00237 0.05739 14 R14 -0.00046 0.01532 0.00153 0.06081 15 R15 0.00232 0.00014 -0.00125 0.06183 16 R16 0.00340 0.00214 0.00136 0.06413 17 A1 0.11613 -0.09166 -0.00243 0.07117 18 A2 -0.03781 0.01517 0.00132 0.07389 19 A3 -0.00776 0.04847 0.00099 0.07535 20 A4 0.03737 0.05737 -0.00055 0.07701 21 A5 -0.00649 -0.09501 0.00553 0.08514 22 A6 -0.01645 -0.01077 0.00065 0.09098 23 A7 -0.00944 0.00464 0.00779 0.11614 24 A8 -0.00385 0.00864 -0.00124 0.12071 25 A9 0.01136 -0.01796 -0.00014 0.12325 26 A10 -0.10309 0.09239 -0.00244 0.14931 27 A11 0.04412 -0.06207 0.00118 0.18346 28 A12 0.01310 -0.02077 0.00506 0.22861 29 A13 -0.04272 -0.01485 0.00746 0.29827 30 A14 -0.00778 0.05388 -0.00203 0.32956 31 A15 0.02066 0.01951 0.00032 0.34904 32 A16 -0.10230 0.12319 0.00045 0.35071 33 A17 -0.00830 -0.02086 -0.00011 0.35242 34 A18 -0.04350 0.04777 0.00030 0.35528 35 A19 0.02033 -0.04512 0.00028 0.35727 36 A20 0.03896 -0.03219 0.00035 0.35887 37 A21 0.02164 -0.00222 -0.00076 0.35962 38 A22 0.00698 -0.04226 0.00016 0.36051 39 A23 0.00393 0.02621 -0.00248 0.37238 40 A24 -0.01208 0.00407 -0.00037 0.40804 41 A25 0.11548 -0.05486 -0.00060 0.43920 42 A26 -0.00586 -0.06434 0.00124 0.47418 43 A27 0.03835 0.04265 0.000001000.00000 44 A28 -0.00496 0.02117 0.000001000.00000 45 A29 -0.03894 0.01449 0.000001000.00000 46 A30 -0.01675 -0.00563 0.000001000.00000 47 D1 0.04370 -0.07021 0.000001000.00000 48 D2 0.04754 -0.05165 0.000001000.00000 49 D3 0.15750 -0.05792 0.000001000.00000 50 D4 0.16135 -0.03936 0.000001000.00000 51 D5 -0.01502 0.08351 0.000001000.00000 52 D6 -0.01118 0.10207 0.000001000.00000 53 D7 0.00805 0.03028 0.000001000.00000 54 D8 0.00269 0.02766 0.000001000.00000 55 D9 0.01783 0.04204 0.000001000.00000 56 D10 -0.00844 0.02598 0.000001000.00000 57 D11 -0.01380 0.02336 0.000001000.00000 58 D12 0.00133 0.03773 0.000001000.00000 59 D13 0.00777 0.05213 0.000001000.00000 60 D14 0.00240 0.04951 0.000001000.00000 61 D15 0.01754 0.06388 0.000001000.00000 62 D16 0.06709 -0.05355 0.000001000.00000 63 D17 0.17590 -0.07392 0.000001000.00000 64 D18 0.00336 0.05567 0.000001000.00000 65 D19 0.06030 -0.06696 0.000001000.00000 66 D20 0.16911 -0.08732 0.000001000.00000 67 D21 -0.00343 0.04227 0.000001000.00000 68 D22 -0.00291 0.02752 0.000001000.00000 69 D23 -0.00613 -0.00001 0.000001000.00000 70 D24 0.00793 0.00027 0.000001000.00000 71 D25 -0.00794 -0.01326 0.000001000.00000 72 D26 -0.01116 -0.04079 0.000001000.00000 73 D27 0.00291 -0.04051 0.000001000.00000 74 D28 0.00584 0.01512 0.000001000.00000 75 D29 0.00261 -0.01241 0.000001000.00000 76 D30 0.01668 -0.01213 0.000001000.00000 77 D31 -0.07337 -0.01621 0.000001000.00000 78 D32 -0.06672 0.03100 0.000001000.00000 79 D33 -0.00721 -0.05138 0.000001000.00000 80 D34 -0.00055 -0.00418 0.000001000.00000 81 D35 -0.17842 0.11118 0.000001000.00000 82 D36 -0.17177 0.15838 0.000001000.00000 83 D37 -0.04516 0.08084 0.000001000.00000 84 D38 0.01363 -0.02111 0.000001000.00000 85 D39 -0.15847 0.06101 0.000001000.00000 86 D40 -0.04936 0.03583 0.000001000.00000 87 D41 0.00943 -0.06612 0.000001000.00000 88 D42 -0.16267 0.01600 0.000001000.00000 RFO step: Lambda0=3.215768454D-03 Lambda=-3.61886804D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05346595 RMS(Int)= 0.00184614 Iteration 2 RMS(Cart)= 0.00195191 RMS(Int)= 0.00069397 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00069397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59410 -0.00732 0.00000 0.01913 0.01912 2.61322 R2 4.16180 0.01169 0.00000 -0.10784 -0.10832 4.05348 R3 2.02737 0.00021 0.00000 0.00194 0.00194 2.02931 R4 2.02877 -0.00021 0.00000 0.00045 0.00045 2.02922 R5 2.61734 0.00981 0.00000 -0.01123 -0.01095 2.60639 R6 2.03235 0.00045 0.00000 0.00002 0.00002 2.03237 R7 3.94981 -0.00412 0.00000 0.10317 0.10364 4.05346 R8 2.02815 -0.00004 0.00000 0.00114 0.00114 2.02929 R9 2.03315 -0.00032 0.00000 -0.00207 -0.00207 2.03108 R10 2.62771 0.00809 0.00000 -0.01846 -0.01853 2.60918 R11 2.02945 0.00012 0.00000 0.00031 0.00031 2.02976 R12 2.03049 -0.00015 0.00000 -0.00062 -0.00062 2.02987 R13 2.58339 -0.00589 0.00000 0.02542 0.02521 2.60860 R14 2.03796 -0.00259 0.00000 -0.00412 -0.00412 2.03383 R15 2.02728 0.00035 0.00000 0.00263 0.00263 2.02991 R16 2.02713 0.00036 0.00000 0.00175 0.00175 2.02888 A1 1.77362 0.00003 0.00000 0.03675 0.03542 1.80904 A2 2.11629 -0.00199 0.00000 -0.02969 -0.03068 2.08561 A3 2.08936 0.00086 0.00000 -0.01017 -0.01214 2.07723 A4 1.75440 0.00193 0.00000 0.01028 0.01189 1.76629 A5 1.53580 -0.00095 0.00000 0.04460 0.04481 1.58061 A6 2.00302 0.00082 0.00000 0.00355 0.00200 2.00502 A7 2.11477 0.00169 0.00000 0.00537 0.00543 2.12020 A8 2.05814 -0.00083 0.00000 -0.00489 -0.00492 2.05321 A9 2.05740 -0.00115 0.00000 -0.00585 -0.00611 2.05129 A10 1.79939 0.00169 0.00000 0.00200 0.00117 1.80056 A11 2.12182 -0.00286 0.00000 -0.02289 -0.02313 2.09869 A12 2.04920 0.00058 0.00000 0.01634 0.01653 2.06573 A13 1.72074 0.00234 0.00000 0.03703 0.03754 1.75827 A14 1.62797 0.00049 0.00000 -0.02325 -0.02279 1.60518 A15 2.00046 0.00010 0.00000 -0.00139 -0.00126 1.99919 A16 1.80521 0.00133 0.00000 -0.00106 -0.00246 1.80275 A17 1.63098 -0.00076 0.00000 -0.03124 -0.03054 1.60044 A18 1.73360 0.00302 0.00000 0.02942 0.02979 1.76339 A19 2.08061 -0.00045 0.00000 0.00463 0.00437 2.08498 A20 2.08095 -0.00138 0.00000 -0.00408 -0.00380 2.07715 A21 2.00030 -0.00001 0.00000 0.00075 0.00092 2.00122 A22 2.10155 0.00343 0.00000 0.03098 0.02872 2.13027 A23 2.05465 0.00035 0.00000 -0.00544 -0.00572 2.04893 A24 2.09352 -0.00443 0.00000 -0.04278 -0.04239 2.05113 A25 1.75211 -0.00039 0.00000 0.04352 0.04184 1.79395 A26 1.56787 -0.00092 0.00000 0.02635 0.02643 1.59430 A27 1.73835 0.00123 0.00000 0.01325 0.01491 1.75326 A28 2.07961 -0.00050 0.00000 -0.00331 -0.00506 2.07455 A29 2.11957 0.00023 0.00000 -0.02468 -0.02545 2.09412 A30 2.01276 0.00028 0.00000 -0.00496 -0.00611 2.00665 D1 1.08833 -0.00204 0.00000 0.01483 0.01400 1.10233 D2 -1.70241 -0.00087 0.00000 0.03327 0.03282 -1.66959 D3 3.00908 -0.00050 0.00000 0.04110 0.03989 3.04897 D4 0.21835 0.00068 0.00000 0.05954 0.05870 0.27705 D5 -0.55877 -0.00116 0.00000 -0.05678 -0.05647 -0.61524 D6 2.93368 0.00002 0.00000 -0.03834 -0.03766 2.89602 D7 0.14124 -0.00160 0.00000 -0.08005 -0.08058 0.06066 D8 -1.94707 -0.00086 0.00000 -0.08658 -0.08719 -2.03426 D9 2.31717 -0.00107 0.00000 -0.08748 -0.08771 2.22946 D10 -2.04454 -0.00019 0.00000 -0.06541 -0.06557 -2.11011 D11 2.15034 0.00056 0.00000 -0.07194 -0.07218 2.07815 D12 0.13139 0.00035 0.00000 -0.07284 -0.07270 0.05869 D13 2.23462 -0.00093 0.00000 -0.07791 -0.07776 2.15686 D14 0.14631 -0.00018 0.00000 -0.08444 -0.08437 0.06194 D15 -1.87264 -0.00040 0.00000 -0.08534 -0.08488 -1.95752 D16 -1.23319 0.00137 0.00000 0.07035 0.07034 -1.16286 D17 -3.13287 -0.00151 0.00000 0.03271 0.03314 -3.09973 D18 0.52545 0.00310 0.00000 0.04965 0.04964 0.57508 D19 1.55768 0.00026 0.00000 0.05210 0.05177 1.60945 D20 -0.34200 -0.00262 0.00000 0.01446 0.01457 -0.32743 D21 -2.96686 0.00199 0.00000 0.03140 0.03107 -2.93580 D22 0.12195 0.00083 0.00000 -0.05341 -0.05313 0.06882 D23 2.23613 0.00041 0.00000 -0.05862 -0.05832 2.17781 D24 -2.02881 0.00068 0.00000 -0.06016 -0.06007 -2.08888 D25 2.30999 -0.00076 0.00000 -0.06301 -0.06276 2.24723 D26 -1.85901 -0.00118 0.00000 -0.06823 -0.06796 -1.92697 D27 0.15923 -0.00091 0.00000 -0.06977 -0.06971 0.08952 D28 -1.95721 -0.00025 0.00000 -0.06394 -0.06390 -2.02111 D29 0.15698 -0.00067 0.00000 -0.06916 -0.06910 0.08788 D30 2.17522 -0.00040 0.00000 -0.07070 -0.07085 2.10437 D31 1.13700 -0.00276 0.00000 -0.03261 -0.03283 1.10417 D32 -1.72942 0.00057 0.00000 0.04360 0.04426 -1.68516 D33 -0.63962 -0.00251 0.00000 0.00389 0.00379 -0.63583 D34 2.77715 0.00082 0.00000 0.08011 0.08088 2.85802 D35 3.03837 0.00123 0.00000 0.00102 0.00046 3.03883 D36 0.17195 0.00456 0.00000 0.07723 0.07755 0.24950 D37 -1.24123 0.00386 0.00000 0.07650 0.07703 -1.16420 D38 0.42858 0.00244 0.00000 0.13172 0.13121 0.55979 D39 -3.12808 0.00252 0.00000 0.03922 0.04003 -3.08804 D40 1.61908 0.00124 0.00000 0.00480 0.00563 1.62471 D41 -2.99430 -0.00017 0.00000 0.06002 0.05982 -2.93448 D42 -0.26777 -0.00009 0.00000 -0.03248 -0.03136 -0.29913 Item Value Threshold Converged? Maximum Force 0.011694 0.000450 NO RMS Force 0.002610 0.000300 NO Maximum Displacement 0.180234 0.001800 NO RMS Displacement 0.053054 0.001200 NO Predicted change in Energy=-4.562958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692946 2.721527 0.068417 2 6 0 1.413145 1.545508 -0.034492 3 6 0 0.853667 0.402548 -0.566413 4 6 0 -0.654976 -0.115848 0.867561 5 6 0 -0.601695 0.924028 1.774312 6 6 0 -0.899216 2.223740 1.416860 7 1 0 1.130009 3.567479 0.564932 8 1 0 2.271338 1.428583 0.603082 9 1 0 -0.016442 0.774801 2.665120 10 1 0 -1.634261 2.396042 0.652731 11 1 0 -0.799480 3.014336 2.136380 12 1 0 -0.018355 2.965476 -0.698146 13 1 0 1.418332 -0.510180 -0.601689 14 1 0 0.125419 0.507600 -1.349875 15 1 0 -1.417869 -0.118884 0.111464 16 1 0 -0.322400 -1.090608 1.172615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382859 0.000000 3 C 2.409669 1.379244 0.000000 4 C 3.241331 2.801950 2.144998 0.000000 5 C 2.795922 2.778055 2.805176 1.380717 0.000000 6 C 2.145012 2.813083 3.212897 2.415586 1.380413 7 H 1.073864 2.127872 3.372401 4.104224 3.383672 8 H 2.109240 1.075485 2.104818 3.319416 3.143354 9 H 3.322024 3.150494 3.367264 2.105279 1.076257 10 H 2.421416 3.237648 3.413226 2.704578 2.119189 11 H 2.567011 3.430139 4.106022 3.380656 2.130634 12 H 1.073815 2.122719 2.710419 3.514438 3.258963 13 H 3.379225 2.132509 1.073855 2.571536 3.432615 14 H 2.689817 2.113226 1.074799 2.432020 3.234602 15 H 3.539114 3.287270 2.427196 1.074103 2.125762 16 H 4.096652 3.379102 2.576211 1.074161 2.121038 6 7 8 9 10 6 C 0.000000 7 H 2.578599 0.000000 8 H 3.368519 2.424657 0.000000 9 H 2.106387 3.677525 3.148550 0.000000 10 H 1.074185 3.003525 4.023946 3.048848 0.000000 11 H 1.073638 2.549186 3.780944 2.430685 1.811177 12 H 2.408182 1.810115 3.049250 4.013804 2.181805 13 H 4.113379 4.251051 2.436779 3.792334 4.397502 14 H 3.413185 3.746804 3.044211 4.026376 3.266973 15 H 2.731473 4.504063 4.030706 3.046938 2.581598 16 H 3.373021 4.916965 3.660350 2.408512 3.761381 11 12 13 14 15 11 H 0.000000 12 H 2.940592 0.000000 13 H 4.983766 3.762121 0.000000 14 H 4.392395 2.546875 1.807563 0.000000 15 H 3.781501 3.482439 2.950549 2.215791 0.000000 16 H 4.243467 4.477053 2.552490 3.019564 1.808409 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 -1.100063 1.188477 0.148367 2 6 0 -1.390671 -0.040425 -0.415231 3 6 0 -1.042335 -1.219726 0.209449 4 6 0 1.101581 -1.190386 0.147972 5 6 0 1.386246 0.039052 -0.412231 6 6 0 1.043828 1.223762 0.208053 7 1 0 -1.308178 2.085815 -0.403590 8 1 0 -1.569793 -0.073400 -1.475182 9 1 0 1.575542 0.068798 -1.471293 10 1 0 1.038536 1.264403 1.281456 11 1 0 1.236922 2.160332 -0.280054 12 1 0 -1.142077 1.294858 1.216074 13 1 0 -1.243253 -2.162444 -0.263919 14 1 0 -1.048089 -1.249380 1.283824 15 1 0 1.165655 -1.313157 1.213110 16 1 0 1.303216 -2.080350 -0.418709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354683 3.7520120 2.3786603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7850239619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602556120 A.U. after 13 cycles Convg = 0.8477D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650593 -0.001164667 0.000361947 2 6 -0.000330172 0.002396175 0.000317519 3 6 -0.001509940 -0.001210166 -0.001464305 4 6 0.001454681 -0.001239341 -0.000825227 5 6 -0.002297918 0.000971678 0.001876489 6 6 0.001298788 -0.000944772 -0.000356586 7 1 0.000046131 0.000306364 -0.000522748 8 1 0.000422352 0.000138465 0.000459711 9 1 0.000989802 0.000557136 -0.000483466 10 1 -0.000464377 0.000097322 0.000508051 11 1 -0.000285701 -0.000173197 0.000244788 12 1 0.000242410 0.000100291 -0.000261499 13 1 0.000261789 0.000189914 0.000804697 14 1 -0.000229914 -0.000560047 0.000217723 15 1 0.000733271 0.000927917 -0.000714100 16 1 -0.000981795 -0.000393070 -0.000162995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396175 RMS 0.000887998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001812325 RMS 0.000418116 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 27 28 29 30 31 32 33 34 35 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 --- -0.09146 0.00232 0.00976 0.01639 0.01808 Eigenvalues --- 0.01964 0.02957 0.03304 0.03795 0.04546 Eigenvalues --- 0.05071 0.05195 0.05679 0.06065 0.06177 Eigenvalues --- 0.06393 0.07057 0.07394 0.07500 0.07662 Eigenvalues --- 0.08327 0.09125 0.11184 0.11997 0.12220 Eigenvalues --- 0.14869 0.18204 0.22463 0.29787 0.32962 Eigenvalues --- 0.34904 0.35070 0.35241 0.35525 0.35727 Eigenvalues --- 0.35887 0.35961 0.36051 0.37158 0.40842 Eigenvalues --- 0.43931 0.474181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60309 -0.49403 0.23299 0.22309 -0.19467 R13 D6 D5 A16 A5 1 -0.17605 0.14362 0.12331 0.11743 -0.11614 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05354 -0.19467 0.00177 -0.09146 2 R2 -0.58295 0.60309 -0.00124 0.00232 3 R3 0.00410 0.00164 0.00037 0.00976 4 R4 0.00301 -0.00046 0.00004 0.01639 5 R5 -0.05281 0.23299 -0.00094 0.01808 6 R6 0.00000 0.02251 -0.00009 0.01964 7 R7 0.58279 -0.49403 0.00117 0.02957 8 R8 -0.00411 -0.00156 -0.00010 0.03304 9 R9 -0.00302 -0.00257 0.00065 0.03795 10 R10 -0.05362 0.22309 -0.00070 0.04546 11 R11 -0.00302 -0.00239 0.00036 0.05071 12 R12 -0.00411 -0.00070 -0.00022 0.05195 13 R13 0.05286 -0.17605 0.00050 0.05679 14 R14 0.00000 0.01665 0.00043 0.06065 15 R15 0.00301 -0.00146 0.00008 0.06177 16 R16 0.00410 0.00148 0.00019 0.06393 17 A1 0.10989 -0.09300 -0.00017 0.07057 18 A2 -0.04361 0.02310 0.00035 0.07394 19 A3 -0.01475 0.05694 0.00002 0.07500 20 A4 0.04262 0.04821 -0.00022 0.07662 21 A5 0.00073 -0.11614 -0.00008 0.08327 22 A6 -0.02042 0.00060 -0.00064 0.09125 23 A7 -0.00380 0.00494 -0.00040 0.11184 24 A8 -0.00493 0.01243 0.00026 0.11997 25 A9 0.00870 -0.02252 -0.00007 0.12220 26 A10 -0.10979 0.08436 0.00006 0.14869 27 A11 0.04528 -0.06145 -0.00026 0.18204 28 A12 0.01383 -0.02223 -0.00002 0.22463 29 A13 -0.04281 -0.00764 0.00214 0.29787 30 A14 -0.00053 0.05574 -0.00035 0.32962 31 A15 0.02110 0.01788 0.00004 0.34904 32 A16 -0.10996 0.11743 0.00006 0.35070 33 A17 0.00000 -0.02223 0.00000 0.35241 34 A18 -0.04358 0.04626 0.00008 0.35525 35 A19 0.01621 -0.03588 -0.00001 0.35727 36 A20 0.04304 -0.04288 0.00005 0.35887 37 A21 0.02105 0.00453 -0.00021 0.35961 38 A22 0.00382 -0.02614 0.00002 0.36051 39 A23 0.00504 0.02805 0.00082 0.37158 40 A24 -0.00886 0.00473 0.00008 0.40842 41 A25 0.10998 -0.06231 -0.00023 0.43931 42 A26 -0.00021 -0.09641 0.00055 0.47418 43 A27 0.04322 0.04128 0.000001000.00000 44 A28 -0.01232 0.03884 0.000001000.00000 45 A29 -0.04374 0.01356 0.000001000.00000 46 A30 -0.02009 0.00434 0.000001000.00000 47 D1 0.05614 -0.05168 0.000001000.00000 48 D2 0.05442 -0.03137 0.000001000.00000 49 D3 0.16552 -0.04584 0.000001000.00000 50 D4 0.16380 -0.02553 0.000001000.00000 51 D5 -0.00546 0.12331 0.000001000.00000 52 D6 -0.00718 0.14362 0.000001000.00000 53 D7 0.00301 0.01410 0.000001000.00000 54 D8 -0.00157 0.01025 0.000001000.00000 55 D9 0.01406 0.02190 0.000001000.00000 56 D10 -0.01168 0.00559 0.000001000.00000 57 D11 -0.01626 0.00173 0.000001000.00000 58 D12 -0.00063 0.01339 0.000001000.00000 59 D13 0.00459 0.02592 0.000001000.00000 60 D14 0.00001 0.02207 0.000001000.00000 61 D15 0.01565 0.03372 0.000001000.00000 62 D16 0.05460 -0.05490 0.000001000.00000 63 D17 0.16509 -0.07645 0.000001000.00000 64 D18 -0.00592 0.05324 0.000001000.00000 65 D19 0.05356 -0.06812 0.000001000.00000 66 D20 0.16405 -0.08968 0.000001000.00000 67 D21 -0.00696 0.04001 0.000001000.00000 68 D22 -0.00236 0.01646 0.000001000.00000 69 D23 -0.00476 -0.00684 0.000001000.00000 70 D24 0.01136 -0.00147 0.000001000.00000 71 D25 -0.01363 -0.02110 0.000001000.00000 72 D26 -0.01603 -0.04439 0.000001000.00000 73 D27 0.00009 -0.03903 0.000001000.00000 74 D28 0.00241 0.00889 0.000001000.00000 75 D29 0.00000 -0.01441 0.000001000.00000 76 D30 0.01612 -0.00904 0.000001000.00000 77 D31 -0.05651 -0.00422 0.000001000.00000 78 D32 -0.05475 -0.02704 0.000001000.00000 79 D33 0.00550 -0.03758 0.000001000.00000 80 D34 0.00725 -0.06040 0.000001000.00000 81 D35 -0.16546 0.11323 0.000001000.00000 82 D36 -0.16370 0.09041 0.000001000.00000 83 D37 -0.05453 0.07717 0.000001000.00000 84 D38 0.00654 -0.06173 0.000001000.00000 85 D39 -0.16511 0.06332 0.000001000.00000 86 D40 -0.05363 0.10446 0.000001000.00000 87 D41 0.00744 -0.03443 0.000001000.00000 88 D42 -0.16420 0.09061 0.000001000.00000 RFO step: Lambda0=3.429698124D-05 Lambda=-6.81464942D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05179180 RMS(Int)= 0.00126742 Iteration 2 RMS(Cart)= 0.00150962 RMS(Int)= 0.00028249 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00028249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61322 -0.00117 0.00000 -0.00436 -0.00438 2.60885 R2 4.05348 0.00059 0.00000 -0.00790 -0.00793 4.04556 R3 2.02931 0.00002 0.00000 0.00030 0.00030 2.02961 R4 2.02922 0.00005 0.00000 0.00128 0.00128 2.03050 R5 2.60639 0.00181 0.00000 0.00460 0.00455 2.61094 R6 2.03237 0.00059 0.00000 0.00261 0.00261 2.03498 R7 4.05346 -0.00080 0.00000 0.02358 0.02361 4.07707 R8 2.02929 -0.00005 0.00000 -0.00033 -0.00033 2.02896 R9 2.03108 -0.00006 0.00000 -0.00200 -0.00200 2.02907 R10 2.60918 0.00148 0.00000 -0.00011 -0.00005 2.60913 R11 2.02976 -0.00002 0.00000 -0.00005 -0.00005 2.02971 R12 2.02987 0.00001 0.00000 -0.00085 -0.00085 2.02902 R13 2.60860 -0.00090 0.00000 0.00194 0.00195 2.61055 R14 2.03383 0.00006 0.00000 -0.00127 -0.00127 2.03256 R15 2.02991 -0.00003 0.00000 0.00028 0.00028 2.03020 R16 2.02888 0.00001 0.00000 0.00068 0.00068 2.02956 A1 1.80904 -0.00019 0.00000 -0.00684 -0.00768 1.80136 A2 2.08561 0.00000 0.00000 0.00020 0.00026 2.08587 A3 2.07723 -0.00004 0.00000 -0.00361 -0.00350 2.07372 A4 1.76629 0.00035 0.00000 0.00351 0.00406 1.77036 A5 1.58061 0.00023 0.00000 0.02209 0.02215 1.60275 A6 2.00502 -0.00016 0.00000 -0.00566 -0.00585 1.99917 A7 2.12020 0.00000 0.00000 0.01085 0.01045 2.13065 A8 2.05321 -0.00021 0.00000 -0.00882 -0.00861 2.04460 A9 2.05129 0.00021 0.00000 -0.00344 -0.00334 2.04795 A10 1.80056 0.00014 0.00000 0.00007 -0.00101 1.79955 A11 2.09869 -0.00013 0.00000 -0.01496 -0.01480 2.08389 A12 2.06573 0.00019 0.00000 0.01503 0.01507 2.08080 A13 1.75827 -0.00023 0.00000 0.00580 0.00625 1.76452 A14 1.60518 -0.00028 0.00000 -0.01946 -0.01906 1.58613 A15 1.99919 0.00014 0.00000 0.00744 0.00735 2.00655 A16 1.80275 0.00014 0.00000 0.00047 -0.00058 1.80216 A17 1.60044 -0.00083 0.00000 -0.02650 -0.02636 1.57408 A18 1.76339 0.00042 0.00000 0.00935 0.00964 1.77303 A19 2.08498 0.00012 0.00000 -0.01152 -0.01163 2.07336 A20 2.07715 -0.00001 0.00000 0.01653 0.01665 2.09381 A21 2.00122 0.00002 0.00000 0.00232 0.00231 2.00353 A22 2.13027 -0.00020 0.00000 -0.00587 -0.00652 2.12375 A23 2.04893 0.00022 0.00000 0.00197 0.00212 2.05106 A24 2.05113 -0.00017 0.00000 -0.00218 -0.00196 2.04917 A25 1.79395 0.00040 0.00000 0.01972 0.01890 1.81285 A26 1.59430 0.00015 0.00000 0.00064 0.00081 1.59511 A27 1.75326 0.00016 0.00000 0.01348 0.01395 1.76722 A28 2.07455 -0.00013 0.00000 -0.00350 -0.00368 2.07087 A29 2.09412 -0.00015 0.00000 -0.00654 -0.00670 2.08742 A30 2.00665 -0.00006 0.00000 -0.00689 -0.00709 1.99955 D1 1.10233 -0.00005 0.00000 0.03610 0.03557 1.13791 D2 -1.66959 -0.00008 0.00000 0.04128 0.04101 -1.62857 D3 3.04897 0.00026 0.00000 0.03576 0.03536 3.08433 D4 0.27705 0.00023 0.00000 0.04094 0.04080 0.31786 D5 -0.61524 -0.00020 0.00000 0.01509 0.01499 -0.60026 D6 2.89602 -0.00023 0.00000 0.02026 0.02043 2.91645 D7 0.06066 -0.00011 0.00000 -0.06954 -0.06971 -0.00905 D8 -2.03426 -0.00007 0.00000 -0.06920 -0.06922 -2.10348 D9 2.22946 -0.00006 0.00000 -0.06384 -0.06378 2.16568 D10 -2.11011 -0.00018 0.00000 -0.06849 -0.06861 -2.17872 D11 2.07815 -0.00015 0.00000 -0.06816 -0.06813 2.01003 D12 0.05869 -0.00013 0.00000 -0.06279 -0.06268 -0.00399 D13 2.15686 -0.00011 0.00000 -0.06801 -0.06822 2.08864 D14 0.06194 -0.00007 0.00000 -0.06767 -0.06774 -0.00580 D15 -1.95752 -0.00006 0.00000 -0.06231 -0.06229 -2.01982 D16 -1.16286 -0.00003 0.00000 0.03642 0.03662 -1.12623 D17 -3.09973 0.00022 0.00000 0.03619 0.03651 -3.06323 D18 0.57508 -0.00022 0.00000 0.01837 0.01830 0.59339 D19 1.60945 -0.00009 0.00000 0.03015 0.03012 1.63956 D20 -0.32743 0.00017 0.00000 0.02993 0.03000 -0.29743 D21 -2.93580 -0.00027 0.00000 0.01210 0.01179 -2.92400 D22 0.06882 -0.00011 0.00000 -0.08120 -0.08116 -0.01234 D23 2.17781 -0.00021 0.00000 -0.10088 -0.10079 2.07702 D24 -2.08888 -0.00032 0.00000 -0.10342 -0.10337 -2.19225 D25 2.24723 -0.00030 0.00000 -0.09520 -0.09524 2.15199 D26 -1.92697 -0.00039 0.00000 -0.11488 -0.11487 -2.04184 D27 0.08952 -0.00051 0.00000 -0.11742 -0.11745 -0.02793 D28 -2.02111 -0.00025 0.00000 -0.09123 -0.09125 -2.11236 D29 0.08788 -0.00035 0.00000 -0.11092 -0.11088 -0.02300 D30 2.10437 -0.00046 0.00000 -0.11346 -0.11346 1.99091 D31 1.10417 -0.00041 0.00000 0.02492 0.02472 1.12890 D32 -1.68516 0.00012 0.00000 0.04484 0.04485 -1.64031 D33 -0.63583 0.00046 0.00000 0.06022 0.06020 -0.57563 D34 2.85802 0.00099 0.00000 0.08014 0.08032 2.93835 D35 3.03883 0.00019 0.00000 0.04444 0.04422 3.08305 D36 0.24950 0.00073 0.00000 0.06436 0.06435 0.31384 D37 -1.16420 0.00036 0.00000 0.04040 0.04074 -1.12346 D38 0.55979 0.00073 0.00000 0.05174 0.05171 0.61150 D39 -3.08804 -0.00005 0.00000 0.01286 0.01321 -3.07483 D40 1.62471 -0.00010 0.00000 0.02125 0.02141 1.64613 D41 -2.93448 0.00027 0.00000 0.03260 0.03239 -2.90209 D42 -0.29913 -0.00051 0.00000 -0.00629 -0.00611 -0.30524 Item Value Threshold Converged? Maximum Force 0.001812 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.168854 0.001800 NO RMS Displacement 0.051726 0.001200 NO Predicted change in Energy=-3.867979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664888 2.720904 0.042156 2 6 0 1.406965 1.559565 -0.038525 3 6 0 0.883780 0.388753 -0.552754 4 6 0 -0.679304 -0.106064 0.849634 5 6 0 -0.602070 0.909981 1.781298 6 6 0 -0.871835 2.222943 1.447011 7 1 0 1.095241 3.593176 0.497633 8 1 0 2.260694 1.475773 0.612443 9 1 0 -0.005508 0.735074 2.659024 10 1 0 -1.637375 2.422598 0.720182 11 1 0 -0.741896 2.994995 2.182210 12 1 0 -0.056978 2.928667 -0.726140 13 1 0 1.474332 -0.507605 -0.528802 14 1 0 0.171057 0.440646 -1.354157 15 1 0 -1.410077 -0.034728 0.065721 16 1 0 -0.411753 -1.108531 1.125926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380542 0.000000 3 C 2.416766 1.381649 0.000000 4 C 3.232742 2.813479 2.157491 0.000000 5 C 2.812337 2.787460 2.815533 1.380693 0.000000 6 C 2.140818 2.799967 3.231949 2.412095 1.381445 7 H 1.074022 2.126079 3.378810 4.117924 3.424646 8 H 2.102897 1.076863 2.105989 3.346947 3.143527 9 H 3.352752 3.154621 3.350565 2.106040 1.075584 10 H 2.418496 3.253993 3.480390 2.707174 2.117979 11 H 2.575655 3.407305 4.112827 3.375832 2.127807 12 H 1.074494 2.119053 2.714084 3.475621 3.264883 13 H 3.377050 2.125583 1.073678 2.588333 3.414317 14 H 2.719033 2.123756 1.073739 2.424603 3.263293 15 H 3.449571 3.238574 2.413219 1.074076 2.118622 16 H 4.122898 3.432553 2.595811 1.073713 2.130757 6 7 8 9 10 6 C 0.000000 7 H 2.578419 0.000000 8 H 3.326786 2.419682 0.000000 9 H 2.105529 3.748601 3.142101 0.000000 10 H 1.074334 2.981103 4.012858 3.044640 0.000000 11 H 1.073995 2.563337 3.713187 2.424224 1.807497 12 H 2.425824 1.807430 3.045376 4.034084 2.201274 13 H 4.106608 4.244254 2.419627 3.727789 4.452952 14 H 3.480051 3.771166 3.050507 4.027839 3.391378 15 H 2.700879 4.429995 4.006879 3.048053 2.553123 16 H 3.378386 4.977131 3.752901 2.431934 3.759741 11 12 13 14 15 11 H 0.000000 12 H 2.988647 0.000000 13 H 4.952723 3.767203 0.000000 14 H 4.456914 2.576170 1.810779 0.000000 15 H 3.755691 3.352555 2.982765 2.177618 0.000000 16 H 4.250136 4.455893 2.580030 2.981683 1.809348 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 -1.085213 1.195870 0.182062 2 6 0 -1.390967 -0.011685 -0.413103 3 6 0 -1.066212 -1.220797 0.171308 4 6 0 1.091085 -1.194600 0.183381 5 6 0 1.396381 0.013312 -0.411644 6 6 0 1.055483 1.217214 0.173846 7 1 0 -1.309244 2.111313 -0.333008 8 1 0 -1.561265 -0.006232 -1.476401 9 1 0 1.580775 0.012723 -1.471304 10 1 0 1.084930 1.295768 1.244900 11 1 0 1.253943 2.135357 -0.346819 12 1 0 -1.116147 1.267607 1.253712 13 1 0 -1.258877 -2.132543 -0.361969 14 1 0 -1.087597 -1.308375 1.241255 15 1 0 1.089375 -1.257328 1.255622 16 1 0 1.320764 -2.114176 -0.321087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5331232 3.7367938 2.3695999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5778209569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602752927 A.U. after 12 cycles Convg = 0.5094D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003018151 0.001422787 0.000696306 2 6 0.000536372 -0.004387928 0.000053431 3 6 0.002218380 0.002395416 0.001110150 4 6 -0.001365303 0.001759460 0.001021998 5 6 0.001513850 -0.002972486 -0.001276609 6 6 0.000185903 0.002840181 -0.002081456 7 1 -0.000299014 -0.000087932 0.000437856 8 1 0.000060230 -0.000269299 -0.000523109 9 1 0.000060507 -0.000428788 0.000622741 10 1 0.000075733 0.000203280 -0.000101444 11 1 0.000114301 -0.000015024 -0.000007901 12 1 -0.000117998 -0.000035125 0.000116536 13 1 -0.000316008 -0.000368272 -0.000260203 14 1 0.000074799 0.000177504 -0.000124656 15 1 -0.000546538 -0.000393552 0.000506226 16 1 0.000822937 0.000159777 -0.000189866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387928 RMS 0.001269576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002833610 RMS 0.000644761 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 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 0 Eigenvalues --- -0.10797 0.00302 0.00909 0.01521 0.01699 Eigenvalues --- 0.01934 0.03002 0.03292 0.03865 0.04540 Eigenvalues --- 0.05074 0.05220 0.05750 0.06056 0.06194 Eigenvalues --- 0.06364 0.07133 0.07395 0.07505 0.07676 Eigenvalues --- 0.08438 0.09113 0.11452 0.12059 0.12215 Eigenvalues --- 0.14846 0.18152 0.22511 0.29761 0.32965 Eigenvalues --- 0.34903 0.35070 0.35240 0.35525 0.35727 Eigenvalues --- 0.35887 0.35963 0.36051 0.37112 0.40848 Eigenvalues --- 0.43934 0.474321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.55984 -0.55756 -0.23259 -0.22023 0.19669 R13 D36 A5 A16 A10 1 0.18106 -0.10676 0.10484 -0.10465 -0.10223 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.19669 0.00358 -0.10797 2 R2 -0.58129 -0.55756 0.00020 0.00302 3 R3 0.00421 -0.00143 -0.00022 0.00909 4 R4 0.00312 0.00058 0.00013 0.01521 5 R5 -0.05305 -0.23259 -0.00028 0.01699 6 R6 0.00009 -0.01643 0.00052 0.01934 7 R7 0.58482 0.55984 -0.00073 0.03002 8 R8 -0.00399 0.00146 0.00007 0.03292 9 R9 -0.00290 0.00055 -0.00089 0.03865 10 R10 -0.05291 -0.22023 0.00090 0.04540 11 R11 -0.00290 0.00113 -0.00024 0.05074 12 R12 -0.00399 -0.00035 -0.00069 0.05220 13 R13 0.05356 0.18106 -0.00089 0.05750 14 R14 0.00009 -0.01265 -0.00058 0.06056 15 R15 0.00312 0.00122 0.00023 0.06194 16 R16 0.00421 -0.00127 -0.00010 0.06364 17 A1 0.10865 0.08314 0.00047 0.07133 18 A2 -0.04515 -0.02888 -0.00039 0.07395 19 A3 -0.01521 -0.04662 -0.00020 0.07505 20 A4 0.04367 -0.03234 0.00052 0.07676 21 A5 0.00139 0.10484 -0.00079 0.08438 22 A6 -0.02148 -0.00510 0.00071 0.09113 23 A7 0.00079 0.01571 -0.00078 0.11452 24 A8 -0.00694 -0.02412 -0.00105 0.12059 25 A9 0.00650 0.00438 0.00054 0.12215 26 A10 -0.11132 -0.10223 -0.00006 0.14846 27 A11 0.04366 0.04493 0.00069 0.18152 28 A12 0.01367 0.03753 -0.00088 0.22511 29 A13 -0.04313 0.00124 -0.00364 0.29761 30 A14 0.00120 -0.05562 0.00042 0.32965 31 A15 0.02027 -0.00489 -0.00007 0.34903 32 A16 -0.11086 -0.10465 -0.00021 0.35070 33 A17 0.00073 -0.04093 -0.00001 0.35240 34 A18 -0.04257 -0.02059 -0.00011 0.35525 35 A19 0.01230 0.02418 0.00001 0.35727 36 A20 0.04526 0.05811 0.00017 0.35887 37 A21 0.02010 -0.00014 0.00042 0.35963 38 A22 -0.00046 0.01087 -0.00011 0.36051 39 A23 0.00706 -0.00730 0.00003 0.37112 40 A24 -0.00625 0.00360 0.00025 0.40848 41 A25 0.10905 0.07460 0.00067 0.43934 42 A26 0.00155 0.07580 0.00043 0.47432 43 A27 0.04315 -0.01972 0.000001000.00000 44 A28 -0.01546 -0.04685 0.000001000.00000 45 A29 -0.04547 -0.01489 0.000001000.00000 46 A30 -0.02132 -0.00707 0.000001000.00000 47 D1 0.05750 0.06118 0.000001000.00000 48 D2 0.05514 0.07278 0.000001000.00000 49 D3 0.16650 0.06551 0.000001000.00000 50 D4 0.16414 0.07710 0.000001000.00000 51 D5 -0.00404 -0.09765 0.000001000.00000 52 D6 -0.00639 -0.08606 0.000001000.00000 53 D7 -0.00050 -0.00300 0.000001000.00000 54 D8 -0.00343 0.01052 0.000001000.00000 55 D9 0.01286 0.00260 0.000001000.00000 56 D10 -0.01309 0.00887 0.000001000.00000 57 D11 -0.01603 0.02238 0.000001000.00000 58 D12 0.00027 0.01446 0.000001000.00000 59 D13 0.00291 -0.00672 0.000001000.00000 60 D14 -0.00002 0.00680 0.000001000.00000 61 D15 0.01628 -0.00112 0.000001000.00000 62 D16 0.05332 0.04279 0.000001000.00000 63 D17 0.16353 0.09116 0.000001000.00000 64 D18 -0.00773 -0.07278 0.000001000.00000 65 D19 0.05295 0.02540 0.000001000.00000 66 D20 0.16317 0.07377 0.000001000.00000 67 D21 -0.00810 -0.09017 0.000001000.00000 68 D22 0.00002 -0.01435 0.000001000.00000 69 D23 -0.00235 -0.01493 0.000001000.00000 70 D24 0.01414 -0.02650 0.000001000.00000 71 D25 -0.01362 -0.00469 0.000001000.00000 72 D26 -0.01599 -0.00527 0.000001000.00000 73 D27 0.00049 -0.01684 0.000001000.00000 74 D28 0.00263 -0.02208 0.000001000.00000 75 D29 0.00025 -0.02266 0.000001000.00000 76 D30 0.01674 -0.03423 0.000001000.00000 77 D31 -0.05256 -0.01200 0.000001000.00000 78 D32 -0.05240 -0.03424 0.000001000.00000 79 D33 0.00773 0.09023 0.000001000.00000 80 D34 0.00790 0.06799 0.000001000.00000 81 D35 -0.16333 -0.08452 0.000001000.00000 82 D36 -0.16316 -0.10676 0.000001000.00000 83 D37 -0.05759 -0.06710 0.000001000.00000 84 D38 0.00385 0.05146 0.000001000.00000 85 D39 -0.16666 -0.08809 0.000001000.00000 86 D40 -0.05505 -0.04709 0.000001000.00000 87 D41 0.00639 0.07146 0.000001000.00000 88 D42 -0.16413 -0.06809 0.000001000.00000 RFO step: Lambda0=1.184933638D-04 Lambda=-2.15577923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01065319 RMS(Int)= 0.00009216 Iteration 2 RMS(Cart)= 0.00008778 RMS(Int)= 0.00002276 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60885 0.00283 0.00000 0.00182 0.00182 2.61066 R2 4.04556 -0.00232 0.00000 -0.00147 -0.00148 4.04408 R3 2.02961 -0.00001 0.00000 -0.00017 -0.00017 2.02944 R4 2.03050 -0.00001 0.00000 -0.00046 -0.00046 2.03004 R5 2.61094 -0.00281 0.00000 -0.00012 -0.00012 2.61082 R6 2.03498 -0.00025 0.00000 -0.00070 -0.00070 2.03428 R7 4.07707 0.00045 0.00000 -0.03323 -0.03322 4.04385 R8 2.02896 0.00013 0.00000 0.00049 0.00049 2.02944 R9 2.02907 0.00005 0.00000 0.00095 0.00095 2.03002 R10 2.60913 -0.00184 0.00000 0.00171 0.00172 2.61085 R11 2.02971 -0.00002 0.00000 0.00028 0.00028 2.02999 R12 2.02902 0.00001 0.00000 0.00043 0.00043 2.02945 R13 2.61055 0.00243 0.00000 0.00005 0.00005 2.61060 R14 2.03256 0.00061 0.00000 0.00164 0.00164 2.03420 R15 2.03020 0.00005 0.00000 -0.00018 -0.00018 2.03002 R16 2.02956 0.00000 0.00000 -0.00010 -0.00010 2.02946 A1 1.80136 0.00043 0.00000 0.00333 0.00333 1.80469 A2 2.08587 0.00004 0.00000 0.00241 0.00240 2.08827 A3 2.07372 0.00004 0.00000 0.00060 0.00061 2.07433 A4 1.77036 -0.00066 0.00000 -0.00643 -0.00642 1.76394 A5 1.60275 -0.00005 0.00000 -0.00786 -0.00788 1.59487 A6 1.99917 0.00006 0.00000 0.00244 0.00239 2.00156 A7 2.13065 -0.00038 0.00000 -0.00703 -0.00702 2.12363 A8 2.04460 0.00054 0.00000 0.00545 0.00545 2.05005 A9 2.04795 -0.00011 0.00000 0.00189 0.00187 2.04983 A10 1.79955 -0.00023 0.00000 0.00501 0.00500 1.80455 A11 2.08389 0.00027 0.00000 0.00421 0.00419 2.08807 A12 2.08080 -0.00008 0.00000 -0.00628 -0.00632 2.07448 A13 1.76452 0.00002 0.00000 -0.00055 -0.00057 1.76396 A14 1.58613 0.00011 0.00000 0.00861 0.00865 1.59477 A15 2.00655 -0.00014 0.00000 -0.00478 -0.00481 2.00174 A16 1.80216 -0.00002 0.00000 0.00250 0.00247 1.80464 A17 1.57408 0.00079 0.00000 0.02075 0.02073 1.59482 A18 1.77303 -0.00074 0.00000 -0.00905 -0.00906 1.76397 A19 2.07336 -0.00018 0.00000 0.00129 0.00118 2.07453 A20 2.09381 0.00019 0.00000 -0.00583 -0.00586 2.08795 A21 2.00353 -0.00002 0.00000 -0.00181 -0.00178 2.00175 A22 2.12375 -0.00029 0.00000 -0.00022 -0.00024 2.12351 A23 2.05106 -0.00002 0.00000 -0.00087 -0.00086 2.05019 A24 2.04917 0.00037 0.00000 0.00067 0.00069 2.04985 A25 1.81285 -0.00049 0.00000 -0.00839 -0.00840 1.80444 A26 1.59511 0.00021 0.00000 0.00008 0.00010 1.59521 A27 1.76722 0.00000 0.00000 -0.00298 -0.00298 1.76423 A28 2.07087 0.00019 0.00000 0.00360 0.00357 2.07444 A29 2.08742 0.00004 0.00000 0.00052 0.00049 2.08791 A30 1.99955 -0.00006 0.00000 0.00212 0.00210 2.00165 D1 1.13791 0.00038 0.00000 -0.00794 -0.00797 1.12994 D2 -1.62857 0.00027 0.00000 -0.00938 -0.00940 -1.63797 D3 3.08433 -0.00013 0.00000 -0.01246 -0.01247 3.07186 D4 0.31786 -0.00024 0.00000 -0.01390 -0.01391 0.30395 D5 -0.60026 0.00017 0.00000 -0.00078 -0.00079 -0.60105 D6 2.91645 0.00007 0.00000 -0.00222 -0.00222 2.91423 D7 -0.00905 0.00005 0.00000 0.00890 0.00888 -0.00017 D8 -2.10348 -0.00013 0.00000 0.00655 0.00654 -2.09694 D9 2.16568 -0.00011 0.00000 0.00472 0.00472 2.17040 D10 -2.17872 0.00011 0.00000 0.00761 0.00760 -2.17112 D11 2.01003 -0.00007 0.00000 0.00526 0.00527 2.01529 D12 -0.00399 -0.00005 0.00000 0.00343 0.00345 -0.00054 D13 2.08864 0.00015 0.00000 0.00782 0.00779 2.09643 D14 -0.00580 -0.00003 0.00000 0.00547 0.00545 -0.00034 D15 -2.01982 -0.00001 0.00000 0.00364 0.00364 -2.01618 D16 -1.12623 0.00000 0.00000 -0.00336 -0.00335 -1.12959 D17 -3.06323 0.00001 0.00000 -0.00810 -0.00811 -3.07133 D18 0.59339 -0.00003 0.00000 0.00789 0.00787 0.60125 D19 1.63956 0.00024 0.00000 -0.00120 -0.00120 1.63837 D20 -0.29743 0.00025 0.00000 -0.00594 -0.00595 -0.30338 D21 -2.92400 0.00021 0.00000 0.01005 0.01003 -2.91398 D22 -0.01234 -0.00001 0.00000 0.01192 0.01191 -0.00042 D23 2.07702 0.00002 0.00000 0.01928 0.01934 2.09636 D24 -2.19225 0.00011 0.00000 0.02124 0.02124 -2.17101 D25 2.15199 0.00020 0.00000 0.01830 0.01827 2.17025 D26 -2.04184 0.00023 0.00000 0.02565 0.02569 -2.01614 D27 -0.02793 0.00032 0.00000 0.02762 0.02760 -0.00033 D28 -2.11236 0.00008 0.00000 0.01527 0.01523 -2.09713 D29 -0.02300 0.00011 0.00000 0.02262 0.02266 -0.00034 D30 1.99091 0.00020 0.00000 0.02459 0.02456 2.01547 D31 1.12890 0.00064 0.00000 0.00138 0.00139 1.13029 D32 -1.64031 0.00034 0.00000 0.00250 0.00251 -1.63780 D33 -0.57563 -0.00022 0.00000 -0.02503 -0.02503 -0.60067 D34 2.93835 -0.00052 0.00000 -0.02392 -0.02391 2.91443 D35 3.08305 -0.00021 0.00000 -0.01100 -0.01099 3.07206 D36 0.31384 -0.00051 0.00000 -0.00988 -0.00988 0.30397 D37 -1.12346 -0.00036 0.00000 -0.00646 -0.00644 -1.12991 D38 0.61150 -0.00034 0.00000 -0.01013 -0.01014 0.60137 D39 -3.07483 -0.00003 0.00000 0.00297 0.00298 -3.07185 D40 1.64613 -0.00014 0.00000 -0.00789 -0.00788 1.63825 D41 -2.90209 -0.00012 0.00000 -0.01156 -0.01157 -2.91366 D42 -0.30524 0.00019 0.00000 0.00154 0.00155 -0.30369 Item Value Threshold Converged? Maximum Force 0.002834 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.046561 0.001800 NO RMS Displacement 0.010656 0.001200 NO Predicted change in Energy=-4.934539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668769 2.718437 0.047447 2 6 0 1.409523 1.555149 -0.033761 3 6 0 0.875397 0.389376 -0.548019 4 6 0 -0.671912 -0.103830 0.845466 5 6 0 -0.600294 0.914086 1.776886 6 6 0 -0.878256 2.225049 1.441370 7 1 0 1.094728 3.588194 0.511574 8 1 0 2.265777 1.465771 0.612522 9 1 0 -0.000665 0.742919 2.654324 10 1 0 -1.638142 2.422628 0.708208 11 1 0 -0.750201 2.999311 2.174497 12 1 0 -0.053468 2.927677 -0.719762 13 1 0 1.458527 -0.512377 -0.536261 14 1 0 0.166060 0.454616 -1.352118 15 1 0 -1.418566 -0.050113 0.075022 16 1 0 -0.387114 -1.100744 1.125467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381503 0.000000 3 C 2.412841 1.381585 0.000000 4 C 3.224818 2.803145 2.139911 0.000000 5 C 2.803063 2.780066 2.803242 1.381602 0.000000 6 C 2.140033 2.803339 3.225316 2.412749 1.381470 7 H 1.073933 2.128323 3.376874 4.106524 3.409541 8 H 2.106873 1.076495 2.106808 3.338851 3.142366 9 H 3.338656 3.142316 3.338784 2.107018 1.076453 10 H 2.417840 3.254428 3.468443 2.708400 2.120118 11 H 2.572296 3.409753 4.106875 3.376675 2.128081 12 H 1.074252 2.120088 2.708368 3.467340 3.253739 13 H 3.376773 2.128279 1.073936 2.571935 3.409427 14 H 2.708576 2.120245 1.074240 2.417320 3.254086 15 H 3.467362 3.253734 2.417353 1.074226 2.120281 16 H 4.106478 3.409616 2.571954 1.073940 2.128223 6 7 8 9 10 6 C 0.000000 7 H 2.572032 0.000000 8 H 3.338927 2.426154 0.000000 9 H 2.106688 3.726507 3.135001 0.000000 10 H 1.074240 2.977547 4.020611 3.047970 0.000000 11 H 1.073943 2.552618 3.726611 2.425560 1.808592 12 H 2.417530 1.808542 3.048122 4.020002 2.192114 13 H 4.106712 4.247940 2.425784 3.726238 4.444358 14 H 3.468228 3.762324 3.048123 4.020261 3.372411 15 H 2.708358 4.443478 4.020098 3.048302 2.561950 16 H 3.376672 4.955690 3.726653 2.426076 3.762091 11 12 13 14 15 11 H 0.000000 12 H 2.977801 0.000000 13 H 4.955668 3.762150 0.000000 14 H 4.444324 2.562049 1.808638 0.000000 15 H 3.762113 3.370817 2.977418 2.191465 0.000000 16 H 4.247675 4.443463 2.552236 2.977176 1.808633 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 -1.068614 1.207472 0.178495 2 6 0 -1.390098 0.001528 -0.413871 3 6 0 -1.071340 -1.205367 0.178222 4 6 0 1.068570 -1.207461 0.178512 5 6 0 1.389966 -0.001452 -0.414002 6 6 0 1.071418 1.205286 0.178253 7 1 0 -1.273871 2.125385 -0.339807 8 1 0 -1.567636 0.001745 -1.475625 9 1 0 1.567363 -0.001563 -1.475738 10 1 0 1.097835 1.279990 1.249567 11 1 0 1.278745 2.122451 -0.340570 12 1 0 -1.094279 1.281865 1.249861 13 1 0 -1.278320 -2.122553 -0.340688 14 1 0 -1.097313 -1.280183 1.249539 15 1 0 1.094151 -1.281957 1.249846 16 1 0 1.273915 -2.125221 -0.340041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347835 3.7582435 2.3799843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8224601188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802341 A.U. after 12 cycles Convg = 0.3397D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027255 -0.000025226 -0.000020610 2 6 -0.000048229 -0.000056948 0.000045776 3 6 0.000013672 0.000072404 0.000086534 4 6 0.000085607 0.000052269 0.000125321 5 6 0.000002488 -0.000036268 -0.000126931 6 6 0.000010267 -0.000023655 0.000062630 7 1 0.000016336 -0.000008689 0.000001692 8 1 -0.000076951 0.000020545 -0.000054337 9 1 -0.000036568 -0.000021343 -0.000066551 10 1 0.000009365 -0.000001518 -0.000011707 11 1 0.000001325 0.000013044 -0.000015081 12 1 0.000009583 -0.000002842 -0.000005384 13 1 0.000008870 0.000008807 -0.000022497 14 1 0.000023533 0.000010804 -0.000015809 15 1 -0.000034812 0.000003786 0.000028725 16 1 -0.000011742 -0.000005171 -0.000011772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126931 RMS 0.000043476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146301 RMS 0.000029147 Search for a saddle point. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 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 0 0 Eigenvalues --- -0.11283 0.00265 0.00933 0.01602 0.01635 Eigenvalues --- 0.01960 0.03205 0.03285 0.03905 0.04691 Eigenvalues --- 0.05135 0.05246 0.05771 0.06057 0.06198 Eigenvalues --- 0.06403 0.07130 0.07404 0.07522 0.07646 Eigenvalues --- 0.08464 0.09068 0.10851 0.12104 0.12294 Eigenvalues --- 0.14734 0.18216 0.22114 0.29849 0.32968 Eigenvalues --- 0.34903 0.35071 0.35240 0.35525 0.35727 Eigenvalues --- 0.35888 0.35964 0.36052 0.36762 0.40888 Eigenvalues --- 0.43998 0.473771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.55074 -0.54719 0.22905 0.21906 -0.19420 R13 D33 D6 A16 D18 1 -0.18085 -0.11395 0.10605 0.10250 0.10160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.19420 -0.00003 -0.11283 2 R2 -0.58296 0.55074 0.00001 0.00265 3 R3 0.00410 0.00146 0.00000 0.00933 4 R4 0.00301 -0.00098 0.00000 0.01602 5 R5 -0.05318 0.22905 0.00001 0.01635 6 R6 0.00000 0.01334 0.00001 0.01960 7 R7 0.58295 -0.54719 -0.00001 0.03205 8 R8 -0.00410 -0.00051 -0.00001 0.03285 9 R9 -0.00301 0.00066 -0.00001 0.03905 10 R10 -0.05318 0.21906 -0.00002 0.04691 11 R11 -0.00301 0.00068 -0.00002 0.05135 12 R12 -0.00410 0.00005 -0.00001 0.05246 13 R13 0.05317 -0.18085 0.00001 0.05771 14 R14 0.00000 0.01135 0.00003 0.06057 15 R15 0.00301 -0.00108 0.00000 0.06198 16 R16 0.00410 0.00031 0.00000 0.06403 17 A1 0.10993 -0.09080 -0.00002 0.07130 18 A2 -0.04458 0.01933 0.00000 0.07404 19 A3 -0.01455 0.05531 -0.00003 0.07522 20 A4 0.04303 0.02855 0.00002 0.07646 21 A5 0.00039 -0.10048 -0.00005 0.08464 22 A6 -0.02091 0.00878 0.00002 0.09068 23 A7 0.00003 -0.00208 0.00000 0.10851 24 A8 -0.00678 0.01269 0.00001 0.12104 25 A9 0.00675 -0.01239 -0.00004 0.12294 26 A10 -0.10991 0.09698 -0.00004 0.14734 27 A11 0.04454 -0.05836 -0.00002 0.18216 28 A12 0.01455 -0.03142 0.00011 0.22114 29 A13 -0.04306 0.00613 -0.00008 0.29849 30 A14 -0.00039 0.07980 -0.00002 0.32968 31 A15 0.02090 -0.00233 0.00000 0.34903 32 A16 -0.10992 0.10250 0.00000 0.35071 33 A17 -0.00039 0.06639 0.00000 0.35240 34 A18 -0.04306 0.01172 0.00000 0.35525 35 A19 0.01455 -0.03803 -0.00001 0.35727 36 A20 0.04456 -0.04878 -0.00001 0.35888 37 A21 0.02091 -0.00518 0.00001 0.35964 38 A22 -0.00003 -0.01210 0.00000 0.36052 39 A23 0.00678 0.00313 -0.00014 0.36762 40 A24 -0.00675 0.00316 0.00001 0.40888 41 A25 0.10991 -0.06694 -0.00005 0.43998 42 A26 0.00039 -0.09362 -0.00015 0.47377 43 A27 0.04307 0.02013 0.000001000.00000 44 A28 -0.01459 0.03669 0.000001000.00000 45 A29 -0.04457 0.02513 0.000001000.00000 46 A30 -0.02093 0.00932 0.000001000.00000 47 D1 0.05546 -0.05714 0.000001000.00000 48 D2 0.05408 -0.04927 0.000001000.00000 49 D3 0.16513 -0.07623 0.000001000.00000 50 D4 0.16375 -0.06836 0.000001000.00000 51 D5 -0.00577 0.09818 0.000001000.00000 52 D6 -0.00715 0.10605 0.000001000.00000 53 D7 -0.00001 0.00196 0.000001000.00000 54 D8 -0.00322 0.00198 0.000001000.00000 55 D9 0.01298 0.01140 0.000001000.00000 56 D10 -0.01300 0.00490 0.000001000.00000 57 D11 -0.01621 0.00492 0.000001000.00000 58 D12 0.00000 0.01434 0.000001000.00000 59 D13 0.00320 0.01539 0.000001000.00000 60 D14 0.00000 0.01541 0.000001000.00000 61 D15 0.01620 0.02484 0.000001000.00000 62 D16 0.05547 -0.04074 0.000001000.00000 63 D17 0.16513 -0.08873 0.000001000.00000 64 D18 -0.00576 0.10160 0.000001000.00000 65 D19 0.05409 -0.04349 0.000001000.00000 66 D20 0.16375 -0.09149 0.000001000.00000 67 D21 -0.00714 0.09884 0.000001000.00000 68 D22 0.00001 0.00208 0.000001000.00000 69 D23 -0.00320 -0.00128 0.000001000.00000 70 D24 0.01300 0.00995 0.000001000.00000 71 D25 -0.01298 -0.02092 0.000001000.00000 72 D26 -0.01620 -0.02429 0.000001000.00000 73 D27 0.00000 -0.01305 0.000001000.00000 74 D28 0.00321 -0.00437 0.000001000.00000 75 D29 0.00000 -0.00774 0.000001000.00000 76 D30 0.01620 0.00350 0.000001000.00000 77 D31 -0.05549 0.01358 0.000001000.00000 78 D32 -0.05411 0.03023 0.000001000.00000 79 D33 0.00577 -0.11395 0.000001000.00000 80 D34 0.00714 -0.09729 0.000001000.00000 81 D35 -0.16513 0.07697 0.000001000.00000 82 D36 -0.16375 0.09363 0.000001000.00000 83 D37 -0.05548 0.06884 0.000001000.00000 84 D38 0.00576 -0.07027 0.000001000.00000 85 D39 -0.16512 0.07884 0.000001000.00000 86 D40 -0.05410 0.05218 0.000001000.00000 87 D41 0.00714 -0.08693 0.000001000.00000 88 D42 -0.16374 0.06218 0.000001000.00000 RFO step: Lambda0=6.910265124D-09 Lambda=-3.58833901D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058663 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 -0.00007 0.00000 -0.00021 -0.00021 2.61045 R2 4.04408 -0.00001 0.00000 0.00008 0.00008 4.04416 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.61082 -0.00011 0.00000 -0.00030 -0.00030 2.61052 R6 2.03428 -0.00010 0.00000 -0.00025 -0.00025 2.03403 R7 4.04385 -0.00001 0.00000 -0.00017 -0.00017 4.04368 R8 2.02944 0.00000 0.00000 -0.00002 -0.00002 2.02943 R9 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R10 2.61085 -0.00015 0.00000 -0.00036 -0.00036 2.61049 R11 2.02999 0.00000 0.00000 0.00004 0.00004 2.03004 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R13 2.61060 -0.00002 0.00000 -0.00012 -0.00012 2.61048 R14 2.03420 -0.00007 0.00000 -0.00019 -0.00019 2.03401 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 A1 1.80469 -0.00003 0.00000 -0.00031 -0.00031 1.80438 A2 2.08827 -0.00001 0.00000 -0.00011 -0.00011 2.08816 A3 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A4 1.76394 0.00002 0.00000 0.00018 0.00018 1.76412 A5 1.59487 0.00002 0.00000 0.00020 0.00020 1.59508 A6 2.00156 0.00000 0.00000 0.00009 0.00009 2.00166 A7 2.12363 0.00004 0.00000 0.00017 0.00017 2.12380 A8 2.05005 -0.00003 0.00000 -0.00022 -0.00022 2.04983 A9 2.04983 -0.00001 0.00000 0.00008 0.00008 2.04991 A10 1.80455 0.00000 0.00000 -0.00008 -0.00008 1.80447 A11 2.08807 0.00000 0.00000 0.00021 0.00021 2.08828 A12 2.07448 -0.00001 0.00000 -0.00023 -0.00023 2.07425 A13 1.76396 0.00000 0.00000 -0.00011 -0.00011 1.76385 A14 1.59477 0.00003 0.00000 0.00042 0.00042 1.59519 A15 2.00174 0.00000 0.00000 -0.00010 -0.00010 2.00165 A16 1.80464 -0.00003 0.00000 -0.00022 -0.00022 1.80442 A17 1.59482 0.00004 0.00000 0.00031 0.00031 1.59512 A18 1.76397 0.00001 0.00000 0.00003 0.00003 1.76400 A19 2.07453 -0.00002 0.00000 -0.00003 -0.00003 2.07450 A20 2.08795 0.00002 0.00000 0.00011 0.00011 2.08806 A21 2.00175 -0.00001 0.00000 -0.00014 -0.00014 2.00161 A22 2.12351 0.00006 0.00000 0.00032 0.00032 2.12383 A23 2.05019 -0.00006 0.00000 -0.00038 -0.00038 2.04981 A24 2.04985 0.00000 0.00000 0.00007 0.00007 2.04993 A25 1.80444 -0.00002 0.00000 -0.00012 -0.00012 1.80432 A26 1.59521 0.00001 0.00000 -0.00002 -0.00002 1.59518 A27 1.76423 -0.00001 0.00000 -0.00037 -0.00037 1.76386 A28 2.07444 -0.00001 0.00000 -0.00002 -0.00002 2.07442 A29 2.08791 0.00002 0.00000 0.00027 0.00027 2.08817 A30 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 D1 1.12994 0.00001 0.00000 -0.00006 -0.00006 1.12988 D2 -1.63797 0.00000 0.00000 -0.00019 -0.00019 -1.63816 D3 3.07186 0.00001 0.00000 -0.00011 -0.00011 3.07175 D4 0.30395 -0.00001 0.00000 -0.00024 -0.00024 0.30371 D5 -0.60105 0.00000 0.00000 -0.00012 -0.00012 -0.60117 D6 2.91423 -0.00001 0.00000 -0.00025 -0.00025 2.91398 D7 -0.00017 -0.00002 0.00000 0.00065 0.00065 0.00049 D8 -2.09694 -0.00001 0.00000 0.00070 0.00070 -2.09624 D9 2.17040 0.00000 0.00000 0.00074 0.00074 2.17115 D10 -2.17112 0.00000 0.00000 0.00083 0.00083 -2.17029 D11 2.01529 0.00001 0.00000 0.00087 0.00087 2.01617 D12 -0.00054 0.00001 0.00000 0.00092 0.00092 0.00037 D13 2.09643 -0.00001 0.00000 0.00066 0.00066 2.09710 D14 -0.00034 0.00000 0.00000 0.00071 0.00071 0.00037 D15 -2.01618 0.00000 0.00000 0.00075 0.00075 -2.01543 D16 -1.12959 -0.00003 0.00000 -0.00082 -0.00082 -1.13041 D17 -3.07133 -0.00003 0.00000 -0.00073 -0.00073 -3.07206 D18 0.60125 0.00001 0.00000 -0.00045 -0.00045 0.60080 D19 1.63837 -0.00001 0.00000 -0.00075 -0.00075 1.63762 D20 -0.30338 -0.00002 0.00000 -0.00066 -0.00066 -0.30404 D21 -2.91398 0.00002 0.00000 -0.00038 -0.00038 -2.91436 D22 -0.00042 0.00000 0.00000 0.00091 0.00091 0.00048 D23 2.09636 -0.00001 0.00000 0.00093 0.00093 2.09729 D24 -2.17101 -0.00001 0.00000 0.00086 0.00086 -2.17015 D25 2.17025 0.00001 0.00000 0.00106 0.00106 2.17131 D26 -2.01614 -0.00001 0.00000 0.00108 0.00108 -2.01507 D27 -0.00033 -0.00001 0.00000 0.00101 0.00101 0.00068 D28 -2.09713 0.00001 0.00000 0.00104 0.00104 -2.09609 D29 -0.00034 -0.00001 0.00000 0.00106 0.00106 0.00071 D30 2.01547 0.00000 0.00000 0.00099 0.00099 2.01646 D31 1.13029 0.00000 0.00000 -0.00029 -0.00029 1.13000 D32 -1.63780 -0.00001 0.00000 -0.00033 -0.00033 -1.63813 D33 -0.60067 -0.00002 0.00000 -0.00052 -0.00052 -0.60118 D34 2.91443 -0.00002 0.00000 -0.00056 -0.00056 2.91387 D35 3.07206 0.00000 0.00000 -0.00035 -0.00035 3.07170 D36 0.30397 -0.00001 0.00000 -0.00039 -0.00039 0.30358 D37 -1.12991 -0.00001 0.00000 -0.00053 -0.00053 -1.13043 D38 0.60137 -0.00002 0.00000 -0.00064 -0.00064 0.60073 D39 -3.07185 0.00001 0.00000 -0.00011 -0.00011 -3.07195 D40 1.63825 -0.00001 0.00000 -0.00058 -0.00058 1.63767 D41 -2.91366 -0.00002 0.00000 -0.00069 -0.00069 -2.91435 D42 -0.30369 0.00000 0.00000 -0.00016 -0.00016 -0.30385 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001813 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-1.759698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669045 2.718549 0.047643 2 6 0 1.409246 1.555040 -0.033551 3 6 0 0.875013 0.389615 -0.548059 4 6 0 -0.671664 -0.104059 0.845825 5 6 0 -0.600210 0.914139 1.776668 6 6 0 -0.878443 2.224951 1.441046 7 1 0 1.095324 3.587944 0.512149 8 1 0 2.265203 1.465445 0.612877 9 1 0 -0.000433 0.743127 2.653910 10 1 0 -1.638074 2.422260 0.707539 11 1 0 -0.750591 2.999502 2.173885 12 1 0 -0.052805 2.928295 -0.719785 13 1 0 1.457961 -0.512256 -0.536927 14 1 0 0.165646 0.455421 -1.352104 15 1 0 -1.418755 -0.051073 0.075723 16 1 0 -0.386301 -1.100752 1.126022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381392 0.000000 3 C 2.412720 1.381426 0.000000 4 C 3.225169 2.802874 2.139822 0.000000 5 C 2.802933 2.779489 2.802813 1.381412 0.000000 6 C 2.140077 2.802988 3.224842 2.412743 1.381407 7 H 1.073931 2.128154 3.376669 4.106638 3.409263 8 H 2.106533 1.076363 2.106611 3.338083 3.141486 9 H 3.338131 3.141472 3.338260 2.106524 1.076350 10 H 2.417861 3.253836 3.467533 2.708387 2.120054 11 H 2.572005 3.409420 4.106468 3.376694 2.128177 12 H 1.074247 2.119986 2.708364 3.468327 3.254036 13 H 3.376715 2.128255 1.073928 2.571756 3.409308 14 H 2.708219 2.119973 1.074254 2.417643 3.253639 15 H 3.468501 3.254095 2.417578 1.074249 2.120109 16 H 4.106546 3.409081 2.571897 1.073937 2.128117 6 7 8 9 10 6 C 0.000000 7 H 2.572228 0.000000 8 H 3.338446 2.425648 0.000000 9 H 2.106595 3.725696 3.133794 0.000000 10 H 1.074245 2.977996 4.019954 3.047903 0.000000 11 H 1.073932 2.552456 3.726271 2.425776 1.808592 12 H 2.417759 1.808590 3.047799 4.019890 2.192351 13 H 4.106514 4.247788 2.425899 3.726169 4.443592 14 H 3.467426 3.761973 3.047857 4.019764 3.371052 15 H 2.708565 4.444492 4.019939 3.047858 2.562161 16 H 3.376647 4.955394 3.725474 2.425536 3.762138 11 12 13 14 15 11 H 0.000000 12 H 2.977466 0.000000 13 H 4.955668 3.762079 0.000000 14 H 4.443471 2.561768 1.808587 0.000000 15 H 3.762278 3.372727 2.977167 2.192157 0.000000 16 H 4.247683 4.444260 2.552064 2.977823 1.808568 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 -1.070716 1.205863 0.178111 2 6 0 -1.389763 -0.000789 -0.413872 3 6 0 -1.069211 -1.206857 0.178567 4 6 0 1.070611 -1.205866 0.178118 5 6 0 1.389726 0.000786 -0.413876 6 6 0 1.069361 1.206877 0.178572 7 1 0 -1.277363 2.123137 -0.340766 8 1 0 -1.566923 -0.001052 -1.475556 9 1 0 1.566871 0.001013 -1.475549 10 1 0 1.095290 1.281299 1.249922 11 1 0 1.275093 2.124586 -0.339903 12 1 0 -1.097061 1.280656 1.249428 13 1 0 -1.274933 -2.124651 -0.339751 14 1 0 -1.095154 -1.281112 1.249937 15 1 0 1.097002 -1.280862 1.249420 16 1 0 1.277130 -2.123097 -0.340898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350703 3.7589594 2.3802919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8365132748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802468 A.U. after 10 cycles Convg = 0.4368D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013116 0.000019134 -0.000036827 2 6 0.000043478 0.000005579 0.000033666 3 6 -0.000045366 -0.000028284 -0.000014125 4 6 0.000016067 -0.000041265 -0.000058989 5 6 -0.000012021 0.000032980 0.000029439 6 6 -0.000005625 0.000006334 0.000016873 7 1 0.000001891 -0.000001563 0.000003007 8 1 0.000011151 -0.000006270 -0.000001699 9 1 0.000006121 0.000006947 0.000016304 10 1 0.000000121 -0.000001008 -0.000002883 11 1 -0.000002421 -0.000003683 0.000005075 12 1 -0.000009048 0.000005297 0.000005936 13 1 0.000015733 0.000008078 -0.000000901 14 1 0.000007328 -0.000007217 -0.000006845 15 1 -0.000005104 0.000005995 0.000007114 16 1 -0.000009191 -0.000001054 0.000004856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058989 RMS 0.000018998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061363 RMS 0.000010124 Search for a saddle point. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 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 0 0 0 Eigenvalues --- -0.09884 0.00014 0.00906 0.01546 0.01603 Eigenvalues --- 0.01938 0.03126 0.03501 0.03890 0.04718 Eigenvalues --- 0.05145 0.05280 0.05785 0.06022 0.06222 Eigenvalues --- 0.06461 0.07063 0.07420 0.07523 0.07636 Eigenvalues --- 0.08178 0.09077 0.10427 0.12142 0.12435 Eigenvalues --- 0.14667 0.18263 0.22143 0.29849 0.32987 Eigenvalues --- 0.34904 0.35072 0.35241 0.35526 0.35728 Eigenvalues --- 0.35889 0.35965 0.36053 0.36752 0.40912 Eigenvalues --- 0.44069 0.476051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.55096 -0.53679 0.21144 0.20249 -0.19204 R13 D33 D34 D6 A5 1 -0.17744 -0.14402 -0.11202 0.10608 -0.10491 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.19204 0.00003 -0.09884 2 R2 -0.58297 0.55096 0.00000 0.00014 3 R3 0.00410 0.00105 0.00000 0.00906 4 R4 0.00301 -0.00165 0.00000 0.01546 5 R5 -0.05318 0.21144 0.00000 0.01603 6 R6 0.00000 0.00609 0.00000 0.01938 7 R7 0.58292 -0.53679 -0.00001 0.03126 8 R8 -0.00410 -0.00048 0.00000 0.03501 9 R9 -0.00301 0.00228 0.00000 0.03890 10 R10 -0.05318 0.20249 0.00001 0.04718 11 R11 -0.00301 0.00220 0.00000 0.05145 12 R12 -0.00410 0.00061 0.00000 0.05280 13 R13 0.05318 -0.17744 0.00000 0.05785 14 R14 0.00000 0.01047 0.00000 0.06022 15 R15 0.00301 -0.00165 -0.00001 0.06222 16 R16 0.00410 -0.00028 0.00001 0.06461 17 A1 0.10994 -0.09318 0.00001 0.07063 18 A2 -0.04456 0.02160 0.00000 0.07420 19 A3 -0.01457 0.05408 -0.00001 0.07523 20 A4 0.04304 0.02993 0.00001 0.07636 21 A5 0.00038 -0.10491 0.00002 0.08178 22 A6 -0.02092 0.01041 -0.00001 0.09077 23 A7 -0.00003 0.00356 0.00001 0.10427 24 A8 -0.00675 0.00816 0.00000 0.12142 25 A9 0.00678 -0.01151 0.00002 0.12435 26 A10 -0.10991 0.09714 -0.00001 0.14667 27 A11 0.04456 -0.05290 0.00001 0.18263 28 A12 0.01456 -0.03707 -0.00002 0.22143 29 A13 -0.04304 0.00891 0.00002 0.29849 30 A14 -0.00041 0.08680 0.00000 0.32987 31 A15 0.02092 -0.00760 0.00000 0.34904 32 A16 -0.10991 0.10107 0.00000 0.35072 33 A17 -0.00040 0.07968 0.00000 0.35241 34 A18 -0.04305 0.01286 0.00000 0.35526 35 A19 0.01458 -0.03510 0.00000 0.35728 36 A20 0.04454 -0.05372 0.00000 0.35889 37 A21 0.02092 -0.00940 0.00000 0.35965 38 A22 0.00003 0.00083 0.00000 0.36053 39 A23 0.00675 -0.01372 0.00002 0.36752 40 A24 -0.00678 0.00214 -0.00001 0.40912 41 A25 0.10994 -0.06551 0.00003 0.44069 42 A26 0.00037 -0.09813 0.00006 0.47605 43 A27 0.04305 0.00907 0.000001000.00000 44 A28 -0.01455 0.04088 0.000001000.00000 45 A29 -0.04454 0.02818 0.000001000.00000 46 A30 -0.02091 0.00904 0.000001000.00000 47 D1 0.05544 -0.05811 0.000001000.00000 48 D2 0.05408 -0.05634 0.000001000.00000 49 D3 0.16511 -0.07606 0.000001000.00000 50 D4 0.16375 -0.07430 0.000001000.00000 51 D5 -0.00578 0.10431 0.000001000.00000 52 D6 -0.00715 0.10608 0.000001000.00000 53 D7 0.00003 0.00174 0.000001000.00000 54 D8 -0.00321 -0.00156 0.000001000.00000 55 D9 0.01299 0.01047 0.000001000.00000 56 D10 -0.01297 0.00254 0.000001000.00000 57 D11 -0.01620 -0.00076 0.000001000.00000 58 D12 -0.00001 0.01128 0.000001000.00000 59 D13 0.00323 0.01223 0.000001000.00000 60 D14 0.00000 0.00893 0.000001000.00000 61 D15 0.01619 0.02097 0.000001000.00000 62 D16 0.05549 -0.04681 0.000001000.00000 63 D17 0.16516 -0.10101 0.000001000.00000 64 D18 -0.00574 0.10205 0.000001000.00000 65 D19 0.05410 -0.04457 0.000001000.00000 66 D20 0.16377 -0.09877 0.000001000.00000 67 D21 -0.00713 0.10429 0.000001000.00000 68 D22 -0.00002 0.01448 0.000001000.00000 69 D23 -0.00323 0.01779 0.000001000.00000 70 D24 0.01296 0.02789 0.000001000.00000 71 D25 -0.01298 -0.00128 0.000001000.00000 72 D26 -0.01619 0.00203 0.000001000.00000 73 D27 0.00000 0.01214 0.000001000.00000 74 D28 0.00321 0.01181 0.000001000.00000 75 D29 0.00000 0.01512 0.000001000.00000 76 D30 0.01619 0.02522 0.000001000.00000 77 D31 -0.05551 -0.00058 0.000001000.00000 78 D32 -0.05411 0.03142 0.000001000.00000 79 D33 0.00574 -0.14402 0.000001000.00000 80 D34 0.00714 -0.11202 0.000001000.00000 81 D35 -0.16516 0.06089 0.000001000.00000 82 D36 -0.16376 0.09289 0.000001000.00000 83 D37 -0.05544 0.07577 0.000001000.00000 84 D38 0.00579 -0.06646 0.000001000.00000 85 D39 -0.16511 0.09710 0.000001000.00000 86 D40 -0.05408 0.04053 0.000001000.00000 87 D41 0.00715 -0.10170 0.000001000.00000 88 D42 -0.16375 0.06186 0.000001000.00000 RFO step: Lambda0=9.839002196D-09 Lambda=-1.08173897D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277729 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00004 0.00000 -0.00035 -0.00035 2.61010 R2 4.04416 0.00002 0.00000 0.00042 0.00042 4.04458 R3 2.02944 0.00000 0.00000 -0.00004 -0.00004 2.02940 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61052 0.00004 0.00000 -0.00005 -0.00005 2.61047 R6 2.03403 0.00001 0.00000 -0.00004 -0.00004 2.03400 R7 4.04368 0.00000 0.00000 -0.00098 -0.00098 4.04269 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03005 0.00000 0.00000 0.00000 0.00000 2.03004 R10 2.61049 0.00006 0.00000 -0.00043 -0.00043 2.61006 R11 2.03004 0.00000 0.00000 0.00004 0.00004 2.03008 R12 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02942 R13 2.61048 0.00000 0.00000 -0.00001 -0.00001 2.61047 R14 2.03401 0.00002 0.00000 -0.00015 -0.00015 2.03385 R15 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.02998 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80438 0.00000 0.00000 -0.00044 -0.00044 1.80394 A2 2.08816 0.00000 0.00000 0.00054 0.00054 2.08870 A3 2.07433 0.00001 0.00000 -0.00026 -0.00026 2.07407 A4 1.76412 0.00000 0.00000 -0.00071 -0.00071 1.76341 A5 1.59508 -0.00001 0.00000 0.00040 0.00040 1.59548 A6 2.00166 0.00000 0.00000 0.00010 0.00010 2.00176 A7 2.12380 -0.00001 0.00000 0.00019 0.00018 2.12398 A8 2.04983 0.00001 0.00000 -0.00022 -0.00022 2.04961 A9 2.04991 0.00000 0.00000 -0.00022 -0.00022 2.04969 A10 1.80447 0.00000 0.00000 0.00040 0.00040 1.80486 A11 2.08828 -0.00001 0.00000 -0.00031 -0.00031 2.08797 A12 2.07425 0.00001 0.00000 0.00043 0.00043 2.07468 A13 1.76385 0.00001 0.00000 -0.00030 -0.00030 1.76355 A14 1.59519 0.00000 0.00000 -0.00004 -0.00004 1.59515 A15 2.00165 0.00000 0.00000 -0.00014 -0.00014 2.00150 A16 1.80442 0.00000 0.00000 -0.00034 -0.00034 1.80407 A17 1.59512 0.00000 0.00000 0.00068 0.00068 1.59581 A18 1.76400 0.00000 0.00000 -0.00109 -0.00109 1.76291 A19 2.07450 -0.00001 0.00000 -0.00040 -0.00040 2.07410 A20 2.08806 0.00000 0.00000 0.00077 0.00077 2.08883 A21 2.00161 0.00000 0.00000 0.00000 0.00000 2.00160 A22 2.12383 0.00000 0.00000 -0.00045 -0.00045 2.12338 A23 2.04981 0.00001 0.00000 0.00035 0.00035 2.05016 A24 2.04993 -0.00001 0.00000 0.00051 0.00051 2.05043 A25 1.80432 0.00000 0.00000 -0.00006 -0.00007 1.80425 A26 1.59518 -0.00001 0.00000 -0.00088 -0.00088 1.59431 A27 1.76386 0.00001 0.00000 0.00036 0.00037 1.76423 A28 2.07442 0.00000 0.00000 0.00018 0.00018 2.07460 A29 2.08817 0.00000 0.00000 0.00012 0.00012 2.08829 A30 2.00166 0.00000 0.00000 -0.00002 -0.00002 2.00164 D1 1.12988 0.00000 0.00000 0.00165 0.00165 1.13153 D2 -1.63816 0.00000 0.00000 0.00245 0.00245 -1.63571 D3 3.07175 0.00000 0.00000 0.00071 0.00071 3.07246 D4 0.30371 0.00000 0.00000 0.00151 0.00151 0.30522 D5 -0.60117 0.00001 0.00000 0.00152 0.00152 -0.59965 D6 2.91398 0.00000 0.00000 0.00232 0.00232 2.91629 D7 0.00049 0.00000 0.00000 -0.00380 -0.00380 -0.00331 D8 -2.09624 0.00000 0.00000 -0.00372 -0.00371 -2.09996 D9 2.17115 0.00000 0.00000 -0.00354 -0.00354 2.16761 D10 -2.17029 0.00000 0.00000 -0.00391 -0.00391 -2.17420 D11 2.01617 0.00000 0.00000 -0.00383 -0.00383 2.01234 D12 0.00037 0.00000 0.00000 -0.00365 -0.00365 -0.00328 D13 2.09710 0.00000 0.00000 -0.00402 -0.00402 2.09308 D14 0.00037 0.00000 0.00000 -0.00394 -0.00394 -0.00357 D15 -2.01543 0.00000 0.00000 -0.00376 -0.00376 -2.01919 D16 -1.13041 0.00000 0.00000 0.00226 0.00226 -1.12815 D17 -3.07206 -0.00001 0.00000 0.00250 0.00250 -3.06956 D18 0.60080 0.00001 0.00000 0.00259 0.00259 0.60339 D19 1.63762 0.00001 0.00000 0.00146 0.00146 1.63908 D20 -0.30404 0.00000 0.00000 0.00170 0.00170 -0.30233 D21 -2.91436 0.00001 0.00000 0.00179 0.00179 -2.91257 D22 0.00048 0.00001 0.00000 -0.00492 -0.00492 -0.00444 D23 2.09729 0.00000 0.00000 -0.00520 -0.00520 2.09209 D24 -2.17015 0.00000 0.00000 -0.00518 -0.00518 -2.17533 D25 2.17131 0.00000 0.00000 -0.00524 -0.00524 2.16607 D26 -2.01507 -0.00001 0.00000 -0.00551 -0.00551 -2.02058 D27 0.00068 0.00000 0.00000 -0.00549 -0.00549 -0.00481 D28 -2.09609 0.00000 0.00000 -0.00543 -0.00543 -2.10152 D29 0.00071 -0.00001 0.00000 -0.00570 -0.00570 -0.00499 D30 2.01646 0.00000 0.00000 -0.00568 -0.00568 2.01078 D31 1.13000 0.00000 0.00000 0.00301 0.00301 1.13301 D32 -1.63813 0.00000 0.00000 0.00168 0.00168 -1.63645 D33 -0.60118 -0.00001 0.00000 0.00254 0.00254 -0.59865 D34 2.91387 0.00000 0.00000 0.00120 0.00121 2.91508 D35 3.07170 0.00001 0.00000 0.00178 0.00178 3.07348 D36 0.30358 0.00001 0.00000 0.00045 0.00045 0.30402 D37 -1.13043 0.00001 0.00000 0.00118 0.00118 -1.12926 D38 0.60073 0.00000 0.00000 0.00015 0.00015 0.60089 D39 -3.07195 0.00000 0.00000 0.00071 0.00071 -3.07124 D40 1.63767 0.00001 0.00000 0.00248 0.00248 1.64015 D41 -2.91435 0.00000 0.00000 0.00146 0.00146 -2.91289 D42 -0.30385 0.00000 0.00000 0.00201 0.00201 -0.30184 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009140 0.001800 NO RMS Displacement 0.002777 0.001200 NO Predicted change in Energy=-5.068301D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667646 2.718329 0.046105 2 6 0 1.409012 1.555680 -0.033613 3 6 0 0.876306 0.388956 -0.546685 4 6 0 -0.672797 -0.102931 0.844334 5 6 0 -0.599392 0.913549 1.776564 6 6 0 -0.877215 2.224920 1.442824 7 1 0 1.092701 3.589222 0.508881 8 1 0 2.264523 1.467696 0.613593 9 1 0 0.000255 0.740568 2.653409 10 1 0 -1.637683 2.423753 0.710632 11 1 0 -0.747376 2.998700 2.176126 12 1 0 -0.055311 2.925433 -0.720998 13 1 0 1.459768 -0.512536 -0.532090 14 1 0 0.168738 0.452267 -1.352513 15 1 0 -1.419472 -0.046610 0.074036 16 1 0 -0.389543 -1.100849 1.122257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381206 0.000000 3 C 2.412657 1.381399 0.000000 4 C 3.223890 2.802804 2.139301 0.000000 5 C 2.803053 2.778986 2.801851 1.381185 0.000000 6 C 2.140297 2.802603 3.225484 2.412233 1.381399 7 H 1.073912 2.128296 3.376795 4.106276 3.410194 8 H 2.106215 1.076344 2.106435 3.338856 3.140317 9 H 3.339908 3.141512 3.336420 2.106476 1.076269 10 H 2.417212 3.254198 3.470070 2.707954 2.120136 11 H 2.572525 3.408118 4.106191 3.376292 2.128239 12 H 1.074247 2.119661 2.707768 3.464469 3.252925 13 H 3.376426 2.128045 1.073932 2.571022 3.406427 14 H 2.709258 2.120211 1.074253 2.417139 3.254832 15 H 3.464352 3.252575 2.417770 1.074270 2.119679 16 H 4.106321 3.409983 2.570460 1.073925 2.128369 6 7 8 9 10 6 C 0.000000 7 H 2.571797 0.000000 8 H 3.336395 2.425903 0.000000 9 H 2.106839 3.729245 3.133125 0.000000 10 H 1.074222 2.975570 4.018790 3.048006 0.000000 11 H 1.073930 2.552314 3.722502 2.426090 1.808559 12 H 2.418341 1.808632 3.047583 4.020367 2.192065 13 H 4.105538 4.247679 2.425188 3.721271 4.445262 14 H 3.471344 3.762842 3.047783 4.019815 3.377348 15 H 2.706931 4.440651 4.019461 3.047694 2.560384 16 H 3.376586 4.956818 3.728301 2.426353 3.761663 11 12 13 14 15 11 H 0.000000 12 H 2.979539 0.000000 13 H 4.953252 3.761753 0.000000 14 H 4.446896 2.562335 1.808507 0.000000 15 H 3.760906 3.365421 2.979010 2.192335 0.000000 16 H 4.247939 4.440749 2.550084 2.974614 1.808574 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 -1.068849 1.206944 0.180036 2 6 0 -1.389669 0.001858 -0.413743 3 6 0 -1.070845 -1.205710 0.176504 4 6 0 1.068453 -1.206645 0.180284 5 6 0 1.389314 -0.001946 -0.414209 6 6 0 1.071445 1.205584 0.176632 7 1 0 -1.274661 2.125644 -0.336604 8 1 0 -1.566225 0.003641 -1.475506 9 1 0 1.566892 -0.003969 -1.475726 10 1 0 1.098449 1.281832 1.247804 11 1 0 1.277641 2.122188 -0.343602 12 1 0 -1.093612 1.279398 1.251552 13 1 0 -1.276050 -2.122027 -0.344634 14 1 0 -1.098933 -1.282928 1.247609 15 1 0 1.093393 -1.278544 1.251855 16 1 0 1.274016 -2.125742 -0.335775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357409 3.7597926 2.3808736 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8556273483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801591 A.U. after 10 cycles Convg = 0.8053D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004807 0.000078540 -0.000111602 2 6 0.000137984 0.000053280 0.000127375 3 6 -0.000140098 -0.000181966 -0.000062060 4 6 0.000096907 -0.000199727 -0.000258070 5 6 -0.000213580 0.000216592 0.000163284 6 6 0.000018222 -0.000012842 0.000048900 7 1 0.000026924 -0.000013037 0.000009098 8 1 0.000040426 -0.000001025 0.000003438 9 1 0.000062248 0.000021882 0.000036515 10 1 -0.000013576 -0.000017623 0.000000277 11 1 -0.000007518 -0.000011936 0.000015500 12 1 -0.000017461 0.000035305 0.000006898 13 1 0.000049773 0.000025832 -0.000062613 14 1 -0.000004209 0.000018258 0.000006079 15 1 -0.000012543 -0.000022755 0.000019839 16 1 -0.000018691 0.000011224 0.000057141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258070 RMS 0.000088318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284985 RMS 0.000045388 Search for a saddle point. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 46 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 0 0 0 0 Eigenvalues --- -0.09879 0.00269 0.00924 0.01498 0.01582 Eigenvalues --- 0.01915 0.03189 0.03506 0.03896 0.04724 Eigenvalues --- 0.05126 0.05312 0.05791 0.06037 0.06226 Eigenvalues --- 0.06495 0.07067 0.07423 0.07527 0.07611 Eigenvalues --- 0.08232 0.09099 0.10356 0.12177 0.12466 Eigenvalues --- 0.14633 0.18288 0.22111 0.30005 0.32999 Eigenvalues --- 0.34904 0.35072 0.35241 0.35526 0.35728 Eigenvalues --- 0.35889 0.35966 0.36054 0.36749 0.40934 Eigenvalues --- 0.44159 0.477431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.54365 -0.54180 -0.21243 -0.20068 0.19536 R13 D33 D18 D34 D6 1 0.17720 0.14215 -0.11685 0.11405 -0.11267 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.19536 -0.00015 -0.09879 2 R2 -0.58299 -0.54180 0.00005 0.00269 3 R3 0.00410 -0.00102 -0.00003 0.00924 4 R4 0.00301 0.00163 -0.00004 0.01498 5 R5 -0.05323 -0.21243 0.00002 0.01582 6 R6 0.00000 -0.00695 0.00001 0.01915 7 R7 0.58285 0.54365 -0.00008 0.03189 8 R8 -0.00411 0.00035 0.00001 0.03506 9 R9 -0.00302 -0.00237 0.00001 0.03896 10 R10 -0.05315 -0.20068 0.00003 0.04724 11 R11 -0.00302 -0.00226 -0.00001 0.05126 12 R12 -0.00411 -0.00049 0.00003 0.05312 13 R13 0.05319 0.17720 0.00000 0.05791 14 R14 0.00000 -0.00898 0.00000 0.06037 15 R15 0.00301 0.00160 -0.00003 0.06226 16 R16 0.00410 0.00039 0.00004 0.06495 17 A1 0.10999 0.09426 0.00005 0.07067 18 A2 -0.04456 -0.02279 0.00001 0.07423 19 A3 -0.01447 -0.05485 -0.00002 0.07527 20 A4 0.04303 -0.02383 0.00003 0.07611 21 A5 0.00033 0.10109 0.00013 0.08232 22 A6 -0.02090 -0.01010 -0.00004 0.09099 23 A7 0.00021 -0.00632 0.00007 0.10356 24 A8 -0.00687 -0.00608 0.00002 0.12177 25 A9 0.00665 0.01454 0.00004 0.12466 26 A10 -0.10990 -0.09764 -0.00004 0.14633 27 A11 0.04449 0.05512 0.00003 0.18288 28 A12 0.01465 0.03446 -0.00003 0.22111 29 A13 -0.04303 -0.00779 -0.00014 0.30005 30 A14 -0.00042 -0.09041 -0.00001 0.32999 31 A15 0.02091 0.00938 0.00000 0.34904 32 A16 -0.10987 -0.10007 0.00000 0.35072 33 A17 -0.00044 -0.08707 0.00000 0.35241 34 A18 -0.04302 -0.00606 -0.00001 0.35526 35 A19 0.01452 0.03820 0.00000 0.35728 36 A20 0.04449 0.04995 0.00001 0.35889 37 A21 0.02090 0.00972 -0.00001 0.35966 38 A22 -0.00022 0.00189 0.00000 0.36054 39 A23 0.00690 0.01233 0.00007 0.36749 40 A24 -0.00669 -0.00462 -0.00005 0.40934 41 A25 0.10995 0.06389 0.00011 0.44159 42 A26 0.00040 0.10164 0.00026 0.47743 43 A27 0.04297 -0.01021 0.000001000.00000 44 A28 -0.01456 -0.03993 0.000001000.00000 45 A29 -0.04447 -0.02977 0.000001000.00000 46 A30 -0.02088 -0.00849 0.000001000.00000 47 D1 0.05533 0.05507 0.000001000.00000 48 D2 0.05402 0.04555 0.000001000.00000 49 D3 0.16507 0.08084 0.000001000.00000 50 D4 0.16376 0.07132 0.000001000.00000 51 D5 -0.00586 -0.10315 0.000001000.00000 52 D6 -0.00718 -0.11267 0.000001000.00000 53 D7 -0.00019 0.00753 0.000001000.00000 54 D8 -0.00331 0.00921 0.000001000.00000 55 D9 0.01288 -0.00405 0.000001000.00000 56 D10 -0.01306 0.00511 0.000001000.00000 57 D11 -0.01617 0.00679 0.000001000.00000 58 D12 0.00002 -0.00648 0.000001000.00000 59 D13 0.00313 -0.00470 0.000001000.00000 60 D14 0.00001 -0.00302 0.000001000.00000 61 D15 0.01621 -0.01629 0.000001000.00000 62 D16 0.05561 0.03755 0.000001000.00000 63 D17 0.16523 0.08960 0.000001000.00000 64 D18 -0.00568 -0.11685 0.000001000.00000 65 D19 0.05416 0.04287 0.000001000.00000 66 D20 0.16379 0.09492 0.000001000.00000 67 D21 -0.00712 -0.11154 0.000001000.00000 68 D22 0.00014 0.00320 0.000001000.00000 69 D23 -0.00319 0.00110 0.000001000.00000 70 D24 0.01297 -0.00945 0.000001000.00000 71 D25 -0.01286 0.02170 0.000001000.00000 72 D26 -0.01619 0.01960 0.000001000.00000 73 D27 -0.00004 0.00905 0.000001000.00000 74 D28 0.00333 0.00979 0.000001000.00000 75 D29 0.00000 0.00770 0.000001000.00000 76 D30 0.01615 -0.00286 0.000001000.00000 77 D31 -0.05555 -0.00839 0.000001000.00000 78 D32 -0.05415 -0.03649 0.000001000.00000 79 D33 0.00571 0.14215 0.000001000.00000 80 D34 0.00710 0.11405 0.000001000.00000 81 D35 -0.16523 -0.06256 0.000001000.00000 82 D36 -0.16383 -0.09066 0.000001000.00000 83 D37 -0.05547 -0.07861 0.000001000.00000 84 D38 0.00580 0.06715 0.000001000.00000 85 D39 -0.16512 -0.09664 0.000001000.00000 86 D40 -0.05411 -0.04707 0.000001000.00000 87 D41 0.00716 0.09869 0.000001000.00000 88 D42 -0.16376 -0.06510 0.000001000.00000 RFO step: Lambda0=2.192026742D-07 Lambda=-2.02832539D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241923 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61010 0.00010 0.00000 0.00049 0.00049 2.61059 R2 4.04458 0.00009 0.00000 -0.00063 -0.00063 4.04395 R3 2.02940 0.00000 0.00000 0.00004 0.00004 2.02944 R4 2.03003 0.00001 0.00000 0.00000 0.00000 2.03004 R5 2.61047 0.00020 0.00000 0.00011 0.00011 2.61058 R6 2.03400 0.00003 0.00000 0.00008 0.00008 2.03407 R7 4.04269 0.00003 0.00000 0.00133 0.00133 4.04403 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61006 0.00028 0.00000 0.00053 0.00053 2.61060 R11 2.03008 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R12 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R13 2.61047 -0.00004 0.00000 0.00010 0.00010 2.61057 R14 2.03385 0.00006 0.00000 0.00022 0.00022 2.03408 R15 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80394 0.00001 0.00000 0.00051 0.00051 1.80445 A2 2.08870 -0.00002 0.00000 -0.00060 -0.00060 2.08810 A3 2.07407 0.00002 0.00000 0.00031 0.00031 2.07438 A4 1.76341 0.00001 0.00000 0.00061 0.00061 1.76402 A5 1.59548 -0.00002 0.00000 -0.00035 -0.00035 1.59513 A6 2.00176 0.00000 0.00000 -0.00010 -0.00010 2.00166 A7 2.12398 0.00000 0.00000 -0.00017 -0.00017 2.12381 A8 2.04961 0.00001 0.00000 0.00026 0.00026 2.04988 A9 2.04969 0.00000 0.00000 0.00017 0.00017 2.04986 A10 1.80486 -0.00001 0.00000 -0.00044 -0.00044 1.80442 A11 2.08797 -0.00005 0.00000 0.00009 0.00009 2.08806 A12 2.07468 0.00002 0.00000 -0.00027 -0.00027 2.07441 A13 1.76355 0.00007 0.00000 0.00058 0.00058 1.76413 A14 1.59515 -0.00001 0.00000 -0.00009 -0.00009 1.59506 A15 2.00150 0.00000 0.00000 0.00016 0.00016 2.00166 A16 1.80407 0.00001 0.00000 0.00035 0.00035 1.80442 A17 1.59581 0.00001 0.00000 -0.00063 -0.00063 1.59518 A18 1.76291 0.00003 0.00000 0.00111 0.00111 1.76402 A19 2.07410 -0.00001 0.00000 0.00027 0.00027 2.07438 A20 2.08883 -0.00002 0.00000 -0.00074 -0.00074 2.08809 A21 2.00160 0.00001 0.00000 0.00006 0.00006 2.00166 A22 2.12338 0.00003 0.00000 0.00040 0.00040 2.12378 A23 2.05016 0.00000 0.00000 -0.00028 -0.00028 2.04988 A24 2.05043 -0.00004 0.00000 -0.00055 -0.00055 2.04988 A25 1.80425 0.00001 0.00000 0.00018 0.00018 1.80443 A26 1.59431 -0.00001 0.00000 0.00085 0.00085 1.59516 A27 1.76423 0.00002 0.00000 -0.00015 -0.00015 1.76408 A28 2.07460 0.00000 0.00000 -0.00021 -0.00021 2.07439 A29 2.08829 -0.00002 0.00000 -0.00024 -0.00024 2.08805 A30 2.00164 0.00001 0.00000 0.00002 0.00002 2.00166 D1 1.13153 0.00000 0.00000 -0.00137 -0.00138 1.13015 D2 -1.63571 -0.00001 0.00000 -0.00220 -0.00220 -1.63792 D3 3.07246 0.00001 0.00000 -0.00054 -0.00054 3.07192 D4 0.30522 -0.00001 0.00000 -0.00137 -0.00137 0.30385 D5 -0.59965 0.00001 0.00000 -0.00137 -0.00137 -0.60102 D6 2.91629 -0.00001 0.00000 -0.00220 -0.00220 2.91410 D7 -0.00331 0.00000 0.00000 0.00322 0.00322 -0.00009 D8 -2.09996 0.00000 0.00000 0.00316 0.00316 -2.09680 D9 2.16761 -0.00001 0.00000 0.00296 0.00296 2.17057 D10 -2.17420 0.00002 0.00000 0.00342 0.00342 -2.17078 D11 2.01234 0.00002 0.00000 0.00336 0.00336 2.01570 D12 -0.00328 0.00001 0.00000 0.00316 0.00316 -0.00012 D13 2.09308 0.00002 0.00000 0.00353 0.00353 2.09660 D14 -0.00357 0.00002 0.00000 0.00347 0.00347 -0.00010 D15 -2.01919 0.00001 0.00000 0.00327 0.00327 -2.01592 D16 -1.12815 0.00001 0.00000 -0.00187 -0.00187 -1.13002 D17 -3.06956 -0.00005 0.00000 -0.00233 -0.00233 -3.07189 D18 0.60339 0.00000 0.00000 -0.00233 -0.00233 0.60106 D19 1.63908 0.00003 0.00000 -0.00103 -0.00103 1.63805 D20 -0.30233 -0.00003 0.00000 -0.00148 -0.00148 -0.30382 D21 -2.91257 0.00001 0.00000 -0.00148 -0.00148 -2.91405 D22 -0.00444 0.00004 0.00000 0.00430 0.00430 -0.00014 D23 2.09209 0.00003 0.00000 0.00446 0.00446 2.09655 D24 -2.17533 0.00004 0.00000 0.00451 0.00451 -2.17082 D25 2.16607 0.00001 0.00000 0.00447 0.00447 2.17054 D26 -2.02058 0.00000 0.00000 0.00463 0.00463 -2.01595 D27 -0.00481 0.00001 0.00000 0.00468 0.00468 -0.00013 D28 -2.10152 0.00002 0.00000 0.00468 0.00468 -2.09684 D29 -0.00499 0.00001 0.00000 0.00484 0.00484 -0.00014 D30 2.01078 0.00002 0.00000 0.00489 0.00489 2.01567 D31 1.13301 -0.00003 0.00000 -0.00281 -0.00281 1.13020 D32 -1.63645 0.00001 0.00000 -0.00138 -0.00138 -1.63783 D33 -0.59865 -0.00004 0.00000 -0.00237 -0.00237 -0.60101 D34 2.91508 0.00000 0.00000 -0.00093 -0.00093 2.91415 D35 3.07348 0.00001 0.00000 -0.00154 -0.00154 3.07195 D36 0.30402 0.00005 0.00000 -0.00010 -0.00010 0.30392 D37 -1.12926 0.00004 0.00000 -0.00083 -0.00083 -1.13008 D38 0.60089 0.00003 0.00000 0.00023 0.00023 0.60111 D39 -3.07124 0.00001 0.00000 -0.00066 -0.00066 -3.07189 D40 1.64015 0.00001 0.00000 -0.00221 -0.00220 1.63794 D41 -2.91289 0.00000 0.00000 -0.00115 -0.00115 -2.91405 D42 -0.30184 -0.00002 0.00000 -0.00203 -0.00203 -0.30387 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008393 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-9.045206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668781 2.718507 0.047469 2 6 0 1.409279 1.555095 -0.033608 3 6 0 0.875315 0.389461 -0.548010 4 6 0 -0.671897 -0.103969 0.845652 5 6 0 -0.600260 0.914084 1.776722 6 6 0 -0.878247 2.225037 1.441258 7 1 0 1.094979 3.588059 0.511763 8 1 0 2.265296 1.465721 0.612807 9 1 0 -0.000460 0.742888 2.653956 10 1 0 -1.638072 2.422567 0.708009 11 1 0 -0.750182 2.999382 2.174283 12 1 0 -0.053227 2.927995 -0.719884 13 1 0 1.458598 -0.512196 -0.536532 14 1 0 0.166114 0.454834 -1.352228 15 1 0 -1.418896 -0.050496 0.075497 16 1 0 -0.386960 -1.100822 1.125707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412822 1.381459 0.000000 4 C 3.225040 2.803013 2.140006 0.000000 5 C 2.802985 2.779647 2.803021 1.381468 0.000000 6 C 2.139966 2.803003 3.225136 2.412798 1.381453 7 H 1.073934 2.128182 3.376744 4.106629 3.409414 8 H 2.106642 1.076385 2.106627 3.338449 3.141721 9 H 3.338372 3.141663 3.338334 2.106646 1.076386 10 H 2.417739 3.254052 3.468171 2.708472 2.120076 11 H 2.572097 3.409402 4.106678 3.376711 2.128145 12 H 1.074249 2.120084 2.708484 3.467919 3.253940 13 H 3.376731 2.128158 1.073935 2.572176 3.409444 14 H 2.708513 2.120092 1.074247 2.417684 3.254007 15 H 3.467933 3.253983 2.417793 1.074246 2.120081 16 H 4.106636 3.409455 2.572082 1.073935 2.128182 6 7 8 9 10 6 C 0.000000 7 H 2.572044 0.000000 8 H 3.338376 2.425731 0.000000 9 H 2.106635 3.726121 3.134075 0.000000 10 H 1.074247 2.977659 4.020062 3.047918 0.000000 11 H 1.073935 2.552476 3.726048 2.425683 1.808597 12 H 2.417714 1.808595 3.047927 4.019984 2.192275 13 H 4.106695 4.247733 2.425675 3.726030 4.444219 14 H 3.468122 3.762227 3.047920 4.019979 3.372185 15 H 2.708442 4.443983 4.020060 3.047929 2.562060 16 H 3.376725 4.955671 3.726214 2.425735 3.762182 11 12 13 14 15 11 H 0.000000 12 H 2.977758 0.000000 13 H 4.955644 3.762200 0.000000 14 H 4.444165 2.562127 1.808597 0.000000 15 H 3.762159 3.371809 2.977871 2.192262 0.000000 16 H 4.247719 4.443979 2.552568 2.977603 1.808595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069754 1.206577 0.178407 2 6 0 -1.389832 0.000255 -0.413857 3 6 0 -1.070227 -1.206244 0.178293 4 6 0 1.069780 -1.206570 0.178402 5 6 0 1.389815 -0.000246 -0.413894 6 6 0 1.070212 1.206229 0.178293 7 1 0 -1.275856 2.124107 -0.340240 8 1 0 -1.567093 0.000329 -1.475546 9 1 0 1.566982 -0.000324 -1.475600 10 1 0 1.096450 1.280920 1.249619 11 1 0 1.276620 2.123619 -0.340482 12 1 0 -1.095825 1.281168 1.249746 13 1 0 -1.276677 -2.123626 -0.340481 14 1 0 -1.096359 -1.280959 1.249620 15 1 0 1.095904 -1.281140 1.249738 16 1 0 1.275891 -2.124100 -0.340242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348466 3.7586847 2.3801287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299275396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802487 A.U. after 10 cycles Convg = 0.4537D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002207 -0.000013818 0.000000366 2 6 -0.000008502 -0.000003725 0.000011433 3 6 0.000002122 0.000017541 0.000003711 4 6 0.000001597 0.000013728 0.000023278 5 6 0.000016546 -0.000016019 -0.000017781 6 6 0.000001766 -0.000005293 0.000004345 7 1 0.000001324 0.000000442 -0.000001510 8 1 -0.000006259 0.000003117 -0.000008479 9 1 -0.000010792 0.000000413 -0.000007185 10 1 0.000000748 0.000000763 -0.000001200 11 1 -0.000000803 0.000003390 -0.000002798 12 1 0.000001602 0.000000188 -0.000000419 13 1 -0.000003704 -0.000001835 0.000000724 14 1 0.000001461 0.000001148 -0.000001536 15 1 0.000000843 0.000000349 -0.000002186 16 1 -0.000000154 -0.000000389 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023278 RMS 0.000007523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026054 RMS 0.000004358 Search for a saddle point. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 46 47 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 0 0 0 0 0 Eigenvalues --- -0.09589 0.00270 0.00950 0.01568 0.01592 Eigenvalues --- 0.01953 0.03049 0.03577 0.03875 0.04761 Eigenvalues --- 0.05106 0.05347 0.05744 0.05988 0.06230 Eigenvalues --- 0.06506 0.07055 0.07327 0.07447 0.07582 Eigenvalues --- 0.08468 0.09029 0.10322 0.12192 0.12616 Eigenvalues --- 0.14355 0.18320 0.22199 0.30206 0.33005 Eigenvalues --- 0.34904 0.35072 0.35241 0.35525 0.35728 Eigenvalues --- 0.35890 0.35967 0.36054 0.36692 0.40959 Eigenvalues --- 0.44250 0.481911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.54276 -0.52999 0.20693 0.19839 -0.19147 R13 D33 D34 D21 D6 1 -0.17527 -0.15209 -0.12571 0.11469 0.11447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.19147 -0.00001 -0.09589 2 R2 -0.58295 0.54276 0.00000 0.00270 3 R3 0.00410 0.00059 0.00000 0.00950 4 R4 0.00301 -0.00231 0.00000 0.01568 5 R5 -0.05318 0.20693 0.00000 0.01592 6 R6 0.00000 0.00802 0.00000 0.01953 7 R7 0.58296 -0.52999 0.00000 0.03049 8 R8 -0.00410 0.00005 0.00000 0.03577 9 R9 -0.00301 0.00277 0.00000 0.03875 10 R10 -0.05318 0.19839 0.00000 0.04761 11 R11 -0.00301 0.00300 0.00000 0.05106 12 R12 -0.00410 0.00028 0.00000 0.05347 13 R13 0.05318 -0.17527 -0.00001 0.05744 14 R14 0.00000 0.01024 0.00000 0.05988 15 R15 0.00301 -0.00193 0.00000 0.06230 16 R16 0.00410 -0.00109 0.00000 0.06506 17 A1 0.10992 -0.10092 0.00000 0.07055 18 A2 -0.04456 0.01954 0.00000 0.07327 19 A3 -0.01457 0.05624 0.00000 0.07447 20 A4 0.04306 0.01802 0.00000 0.07582 21 A5 0.00039 -0.09488 -0.00001 0.08468 22 A6 -0.02092 0.01595 0.00000 0.09029 23 A7 0.00001 0.01004 -0.00001 0.10322 24 A8 -0.00677 0.00415 0.00000 0.12192 25 A9 0.00676 -0.01357 0.00000 0.12616 26 A10 -0.10992 0.09174 0.00000 0.14355 27 A11 0.04457 -0.05600 0.00000 0.18320 28 A12 0.01457 -0.03357 0.00000 0.22199 29 A13 -0.04306 0.01451 0.00001 0.30206 30 A14 -0.00039 0.09681 0.00000 0.33005 31 A15 0.02092 -0.01286 0.00000 0.34904 32 A16 -0.10993 0.09511 0.00000 0.35072 33 A17 -0.00039 0.10291 0.00000 0.35241 34 A18 -0.04305 0.00148 0.00000 0.35525 35 A19 0.01457 -0.04124 0.00000 0.35728 36 A20 0.04456 -0.04831 0.00000 0.35890 37 A21 0.02092 -0.01140 0.00000 0.35967 38 A22 -0.00001 0.00126 0.00000 0.36054 39 A23 0.00677 -0.01947 -0.00002 0.36692 40 A24 -0.00676 0.00887 0.00000 0.40959 41 A25 0.10992 -0.06426 0.00001 0.44250 42 A26 0.00039 -0.10816 -0.00003 0.48191 43 A27 0.04306 0.00651 0.000001000.00000 44 A28 -0.01458 0.03909 0.000001000.00000 45 A29 -0.04456 0.03301 0.000001000.00000 46 A30 -0.02092 0.01144 0.000001000.00000 47 D1 0.05547 -0.04103 0.000001000.00000 48 D2 0.05409 -0.03993 0.000001000.00000 49 D3 0.16513 -0.08023 0.000001000.00000 50 D4 0.16375 -0.07913 0.000001000.00000 51 D5 -0.00576 0.11337 0.000001000.00000 52 D6 -0.00714 0.11447 0.000001000.00000 53 D7 -0.00001 -0.01420 0.000001000.00000 54 D8 -0.00322 -0.01293 0.000001000.00000 55 D9 0.01298 -0.00074 0.000001000.00000 56 D10 -0.01298 -0.00300 0.000001000.00000 57 D11 -0.01620 -0.00173 0.000001000.00000 58 D12 0.00000 0.01045 0.000001000.00000 59 D13 0.00321 0.00013 0.000001000.00000 60 D14 0.00000 0.00140 0.000001000.00000 61 D15 0.01620 0.01359 0.000001000.00000 62 D16 0.05546 -0.04652 0.000001000.00000 63 D17 0.16512 -0.10239 0.000001000.00000 64 D18 -0.00577 0.11218 0.000001000.00000 65 D19 0.05409 -0.04402 0.000001000.00000 66 D20 0.16375 -0.09988 0.000001000.00000 67 D21 -0.00714 0.11469 0.000001000.00000 68 D22 0.00001 -0.00600 0.000001000.00000 69 D23 -0.00321 -0.00335 0.000001000.00000 70 D24 0.01299 0.00864 0.000001000.00000 71 D25 -0.01298 -0.02495 0.000001000.00000 72 D26 -0.01620 -0.02230 0.000001000.00000 73 D27 0.00000 -0.01031 0.000001000.00000 74 D28 0.00322 -0.01428 0.000001000.00000 75 D29 0.00000 -0.01163 0.000001000.00000 76 D30 0.01620 0.00035 0.000001000.00000 77 D31 -0.05546 0.01334 0.000001000.00000 78 D32 -0.05409 0.03973 0.000001000.00000 79 D33 0.00577 -0.15209 0.000001000.00000 80 D34 0.00714 -0.12571 0.000001000.00000 81 D35 -0.16513 0.05903 0.000001000.00000 82 D36 -0.16375 0.08541 0.000001000.00000 83 D37 -0.05547 0.07673 0.000001000.00000 84 D38 0.00576 -0.07725 0.000001000.00000 85 D39 -0.16513 0.09807 0.000001000.00000 86 D40 -0.05410 0.04458 0.000001000.00000 87 D41 0.00714 -0.10940 0.000001000.00000 88 D42 -0.16375 0.06592 0.000001000.00000 RFO step: Lambda0=4.585510860D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011342 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00002 0.00000 -0.00004 -0.00004 2.61054 R2 4.04395 -0.00001 0.00000 0.00006 0.00006 4.04401 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61058 -0.00001 0.00000 -0.00003 -0.00003 2.61055 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04403 0.00000 0.00000 -0.00008 -0.00008 4.04395 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R10 2.61060 -0.00003 0.00000 -0.00006 -0.00006 2.61054 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61057 0.00000 0.00000 -0.00003 -0.00003 2.61054 R14 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80445 0.00000 0.00000 -0.00002 -0.00002 1.80443 A2 2.08810 0.00000 0.00000 0.00001 0.00001 2.08811 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A4 1.76402 0.00000 0.00000 0.00005 0.00005 1.76407 A5 1.59513 0.00000 0.00000 -0.00003 -0.00003 1.59510 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12381 0.00000 0.00000 -0.00003 -0.00003 2.12378 A8 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A9 2.04986 0.00000 0.00000 0.00003 0.00003 2.04989 A10 1.80442 0.00000 0.00000 0.00001 0.00001 1.80443 A11 2.08806 0.00000 0.00000 0.00006 0.00006 2.08812 A12 2.07441 0.00000 0.00000 -0.00004 -0.00004 2.07437 A13 1.76413 0.00000 0.00000 -0.00011 -0.00011 1.76402 A14 1.59506 0.00000 0.00000 0.00007 0.00007 1.59513 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80441 A17 1.59518 0.00000 0.00000 -0.00005 -0.00005 1.59513 A18 1.76402 0.00000 0.00000 0.00003 0.00003 1.76406 A19 2.07438 0.00000 0.00000 0.00003 0.00003 2.07441 A20 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12378 0.00000 0.00000 0.00002 0.00002 2.12380 A23 2.04988 0.00000 0.00000 0.00002 0.00002 2.04989 A24 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A25 1.80443 0.00000 0.00000 -0.00004 -0.00004 1.80439 A26 1.59516 0.00000 0.00000 -0.00003 -0.00003 1.59513 A27 1.76408 0.00000 0.00000 -0.00005 -0.00005 1.76403 A28 2.07439 0.00000 0.00000 0.00001 0.00001 2.07440 A29 2.08805 0.00000 0.00000 0.00006 0.00006 2.08811 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13015 0.00000 0.00000 -0.00005 -0.00005 1.13010 D2 -1.63792 0.00000 0.00000 -0.00010 -0.00010 -1.63801 D3 3.07192 0.00000 0.00000 0.00000 0.00000 3.07191 D4 0.30385 0.00000 0.00000 -0.00005 -0.00005 0.30380 D5 -0.60102 0.00000 0.00000 -0.00001 -0.00001 -0.60103 D6 2.91410 0.00000 0.00000 -0.00005 -0.00005 2.91405 D7 -0.00009 0.00000 0.00000 0.00015 0.00015 0.00006 D8 -2.09680 0.00000 0.00000 0.00015 0.00015 -2.09664 D9 2.17057 0.00000 0.00000 0.00018 0.00018 2.17075 D10 -2.17078 0.00000 0.00000 0.00013 0.00013 -2.17065 D11 2.01570 0.00000 0.00000 0.00013 0.00013 2.01583 D12 -0.00012 0.00000 0.00000 0.00016 0.00016 0.00004 D13 2.09660 0.00000 0.00000 0.00014 0.00014 2.09674 D14 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D15 -2.01592 0.00000 0.00000 0.00017 0.00017 -2.01576 D16 -1.13002 0.00000 0.00000 -0.00014 -0.00014 -1.13016 D17 -3.07189 0.00000 0.00000 -0.00004 -0.00004 -3.07192 D18 0.60106 0.00000 0.00000 -0.00006 -0.00006 0.60100 D19 1.63805 0.00000 0.00000 -0.00010 -0.00010 1.63796 D20 -0.30382 0.00000 0.00000 0.00000 0.00000 -0.30381 D21 -2.91405 0.00000 0.00000 -0.00002 -0.00002 -2.91407 D22 -0.00014 0.00000 0.00000 0.00019 0.00019 0.00005 D23 2.09655 0.00000 0.00000 0.00021 0.00021 2.09676 D24 -2.17082 0.00000 0.00000 0.00019 0.00019 -2.17063 D25 2.17054 0.00000 0.00000 0.00022 0.00022 2.17076 D26 -2.01595 0.00000 0.00000 0.00024 0.00024 -2.01571 D27 -0.00013 0.00000 0.00000 0.00021 0.00021 0.00008 D28 -2.09684 0.00000 0.00000 0.00021 0.00021 -2.09663 D29 -0.00014 0.00000 0.00000 0.00023 0.00023 0.00008 D30 2.01567 0.00000 0.00000 0.00021 0.00021 2.01588 D31 1.13020 0.00000 0.00000 -0.00005 -0.00005 1.13015 D32 -1.63783 0.00000 0.00000 -0.00017 -0.00017 -1.63800 D33 -0.60101 0.00000 0.00000 0.00001 0.00001 -0.60100 D34 2.91415 0.00000 0.00000 -0.00011 -0.00011 2.91404 D35 3.07195 0.00000 0.00000 -0.00002 -0.00002 3.07193 D36 0.30392 0.00000 0.00000 -0.00014 -0.00014 0.30378 D37 -1.13008 0.00000 0.00000 -0.00011 -0.00011 -1.13020 D38 0.60111 0.00000 0.00000 -0.00017 -0.00017 0.60094 D39 -3.07189 0.00000 0.00000 -0.00005 -0.00005 -3.07195 D40 1.63794 0.00000 0.00000 0.00001 0.00001 1.63795 D41 -2.91405 0.00000 0.00000 -0.00004 -0.00004 -2.91409 D42 -0.30387 0.00000 0.00000 0.00007 0.00007 -0.30380 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.328746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.362 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3871 61.0379 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6391 121.8701 112.9112 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8534 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0711 98.0317 111.4155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3943 111.956 112.9151 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6865 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6856 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4494 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4483 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3859 100.0 61.0379 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6371 112.9112 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8548 113.0432 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0772 111.4155 98.0317 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3904 112.9151 111.956 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6868 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3859 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.397 112.9151 111.956 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0711 111.4155 98.0317 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.853 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6386 112.9112 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6867 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6837 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4492 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4495 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3865 61.0379 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3959 111.956 112.9151 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0745 98.0317 111.4155 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8537 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6364 121.8701 112.9112 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6868 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7529 98.5416 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8457 -80.6381 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0079 179.564 -122.9796 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4093 0.3843 57.8168 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4358 -0.714 -1.7805 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9655 -179.8938 179.016 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0052 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1375 -115.0587 -120.4014 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3645 122.0966 119.5895 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3766 -122.0966 -119.5895 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.491 122.8446 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0069 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1265 115.0587 120.4014 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0058 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5038 -122.8446 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7454 -118.5281 -98.5416 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0062 122.9796 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4383 1.7805 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8534 60.6754 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4074 -57.8168 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9629 -179.016 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0082 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1236 120.4014 115.0587 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3788 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3631 119.5895 122.0966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5051 -120.009 -122.8446 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0075 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.14 -120.4014 -115.0587 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0082 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4895 120.009 122.8446 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7555 118.5281 98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8407 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4355 -1.7805 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9683 179.016 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0096 -122.9796 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4133 57.8168 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.749 -98.5416 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4413 0.714 1.7805 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0066 -179.564 122.9796 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8472 80.6381 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9625 179.8938 -179.016 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4104 -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 0.668781 2.718507 0.047469 2 6 0 1.409279 1.555095 -0.033608 3 6 0 0.875315 0.389461 -0.548010 4 6 0 -0.671897 -0.103969 0.845652 5 6 0 -0.600260 0.914084 1.776722 6 6 0 -0.878247 2.225037 1.441258 7 1 0 1.094979 3.588059 0.511763 8 1 0 2.265296 1.465721 0.612807 9 1 0 -0.000460 0.742888 2.653956 10 1 0 -1.638072 2.422567 0.708009 11 1 0 -0.750182 2.999382 2.174283 12 1 0 -0.053227 2.927995 -0.719884 13 1 0 1.458598 -0.512196 -0.536532 14 1 0 0.166114 0.454834 -1.352228 15 1 0 -1.418896 -0.050496 0.075497 16 1 0 -0.386960 -1.100822 1.125707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412822 1.381459 0.000000 4 C 3.225040 2.803013 2.140006 0.000000 5 C 2.802985 2.779647 2.803021 1.381468 0.000000 6 C 2.139966 2.803003 3.225136 2.412798 1.381453 7 H 1.073934 2.128182 3.376744 4.106629 3.409414 8 H 2.106642 1.076385 2.106627 3.338449 3.141721 9 H 3.338372 3.141663 3.338334 2.106646 1.076386 10 H 2.417739 3.254052 3.468171 2.708472 2.120076 11 H 2.572097 3.409402 4.106678 3.376711 2.128145 12 H 1.074249 2.120084 2.708484 3.467919 3.253940 13 H 3.376731 2.128158 1.073935 2.572176 3.409444 14 H 2.708513 2.120092 1.074247 2.417684 3.254007 15 H 3.467933 3.253983 2.417793 1.074246 2.120081 16 H 4.106636 3.409455 2.572082 1.073935 2.128182 6 7 8 9 10 6 C 0.000000 7 H 2.572044 0.000000 8 H 3.338376 2.425731 0.000000 9 H 2.106635 3.726121 3.134075 0.000000 10 H 1.074247 2.977659 4.020062 3.047918 0.000000 11 H 1.073935 2.552476 3.726048 2.425683 1.808597 12 H 2.417714 1.808595 3.047927 4.019984 2.192275 13 H 4.106695 4.247733 2.425675 3.726030 4.444219 14 H 3.468122 3.762227 3.047920 4.019979 3.372185 15 H 2.708442 4.443983 4.020060 3.047929 2.562060 16 H 3.376725 4.955671 3.726214 2.425735 3.762182 11 12 13 14 15 11 H 0.000000 12 H 2.977758 0.000000 13 H 4.955644 3.762200 0.000000 14 H 4.444165 2.562127 1.808597 0.000000 15 H 3.762159 3.371809 2.977871 2.192262 0.000000 16 H 4.247719 4.443979 2.552568 2.977603 1.808595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069754 1.206577 0.178407 2 6 0 -1.389832 0.000255 -0.413857 3 6 0 -1.070227 -1.206244 0.178293 4 6 0 1.069780 -1.206570 0.178402 5 6 0 1.389815 -0.000246 -0.413894 6 6 0 1.070212 1.206229 0.178293 7 1 0 -1.275856 2.124107 -0.340240 8 1 0 -1.567093 0.000329 -1.475546 9 1 0 1.566982 -0.000324 -1.475600 10 1 0 1.096450 1.280920 1.249619 11 1 0 1.276620 2.123619 -0.340482 12 1 0 -1.095825 1.281168 1.249746 13 1 0 -1.276677 -2.123626 -0.340481 14 1 0 -1.096359 -1.280959 1.249620 15 1 0 1.095904 -1.281140 1.249738 16 1 0 1.275891 -2.124100 -0.340242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348466 3.7586847 2.3801287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52287 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29214 Alpha virt. eigenvalues -- 0.14562 0.17067 0.26438 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43029 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87178 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00487 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09474 1.12986 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31743 1.32584 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37357 1.40830 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46677 1.47395 1.61230 1.78586 Alpha virt. eigenvalues -- 1.84857 1.86656 1.97390 2.11061 2.63466 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342110 0.439223 -0.105791 -0.020011 -0.032994 0.081189 2 C 0.439223 5.281956 0.439231 -0.032991 -0.086020 -0.032991 3 C -0.105791 0.439231 5.342099 0.081179 -0.032988 -0.020008 4 C -0.020011 -0.032991 0.081179 5.342106 0.439236 -0.105800 5 C -0.032994 -0.086020 -0.032988 0.439236 5.281958 0.439215 6 C 0.081189 -0.032991 -0.020008 -0.105800 0.439215 5.342127 7 H 0.392456 -0.044226 0.003246 0.000120 0.000417 -0.009494 8 H -0.043472 0.407756 -0.043474 0.000474 -0.000293 0.000474 9 H 0.000475 -0.000293 0.000474 -0.043472 0.407755 -0.043474 10 H -0.016283 -0.000075 0.000332 0.000908 -0.054300 0.395184 11 H -0.009492 0.000417 0.000120 0.003247 -0.044231 0.392458 12 H 0.395184 -0.054301 0.000909 0.000333 -0.000075 -0.016284 13 H 0.003247 -0.044230 0.392458 -0.009489 0.000417 0.000120 14 H 0.000909 -0.054299 0.395183 -0.016284 -0.000075 0.000332 15 H 0.000333 -0.000075 -0.016281 0.395183 -0.054302 0.000909 16 H 0.000120 0.000417 -0.009493 0.392455 -0.044226 0.003247 7 8 9 10 11 12 1 C 0.392456 -0.043472 0.000475 -0.016283 -0.009492 0.395184 2 C -0.044226 0.407756 -0.000293 -0.000075 0.000417 -0.054301 3 C 0.003246 -0.043474 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043472 0.000908 0.003247 0.000333 5 C 0.000417 -0.000293 0.407755 -0.054300 -0.044231 -0.000075 6 C -0.009494 0.000474 -0.043474 0.395184 0.392458 -0.016284 7 H 0.468336 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469764 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469763 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477429 -0.023484 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023484 0.468342 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477433 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000333 0.000120 2 C -0.044230 -0.054299 -0.000075 0.000417 3 C 0.392458 0.395183 -0.016281 -0.009493 4 C -0.009489 -0.016284 0.395183 0.392455 5 C 0.000417 -0.000075 -0.054302 -0.044226 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468341 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477428 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477436 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468338 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219499 3 C -0.427198 4 C -0.427196 5 C -0.219494 6 C -0.427204 7 H 0.214952 8 H 0.208748 9 H 0.208748 10 H 0.217627 11 H 0.214947 12 H 0.217625 13 H 0.214945 14 H 0.217628 15 H 0.217620 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005376 2 C -0.010751 3 C 0.005375 4 C 0.005375 5 C -0.010746 6 C 0.005371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8234 YY= -35.7149 ZZ= -36.1433 XY= 0.0017 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1789 ZZ= 2.7506 XY= 0.0017 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4131 XYY= -0.0001 XXY= -0.0002 XXZ= -2.2478 XZZ= 0.0002 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1912 YYYY= -307.7844 ZZZZ= -89.1397 XXXY= 0.0121 XXXZ= 0.0021 YYYX= 0.0035 YYYZ= -0.0002 ZZZX= 0.0006 ZZZY= 0.0000 XXYY= -116.4743 XXZZ= -75.9996 YYZZ= -68.2315 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= 0.0012 N-N= 2.288299275396D+02 E-N=-9.960052471085D+02 KE= 2.312133706728D+02 1|1|UNPC-CHWS-LAP68|FTS|RHF|3-21G|C6H10|WX610|27-Oct-2012|0||# opt=(ca lcfc,qst2,noeigen) freq hf/3-21g geom=connectivity||Chair Reactant TS e||0,1|C,0.6687807861,2.7185074315,0.0474689732|C,1.4092793686,1.55509 46521,-0.0336081382|C,0.8753145076,0.3894610459,-0.5480095346|C,-0.671 8967646,-0.1039687725,0.8456518132|C,-0.6002598359,0.9140837979,1.7767 218213|C,-0.8782467404,2.2250373395,1.4412578348|H,1.0949791099,3.5880 592944,0.5117626473|H,2.2652957733,1.4657207568,0.6128071296|H,-0.0004 598391,0.7428880913,2.6539559788|H,-1.6380719728,2.422566653,0.7080087 153|H,-0.7501822521,2.999382432,2.1742828157|H,-0.053226676,2.92799502 48,-0.719884108|H,1.4585977888,-0.5121964256,-0.5365316463|H,0.1661141 204,0.4548339923,-1.3522277152|H,-1.418896028,-0.050496304,0.075497192 3|H,-0.3869602732,-1.1008215665,1.1257073123||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.6028025|RMSD=4.537e-009|RMSF=7.523e-006|Dipole=-0.0 427392,0.0076501,-0.0447055|Quadrupole=-1.325418,1.9984723,-0.6730543, -1.1022151,3.0318276,1.04521|PG=C01 [X(C6H10)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 27 17:30:01 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\{chair_reac_TS_e}.chk ------------------- Chair Reactant TS e ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6687807861,2.7185074315,0.0474689732 C,0,1.4092793686,1.5550946521,-0.0336081382 C,0,0.8753145076,0.3894610459,-0.5480095346 C,0,-0.6718967646,-0.1039687725,0.8456518132 C,0,-0.6002598359,0.9140837979,1.7767218213 C,0,-0.8782467404,2.2250373395,1.4412578348 H,0,1.0949791099,3.5880592944,0.5117626473 H,0,2.2652957733,1.4657207568,0.6128071296 H,0,-0.0004598391,0.7428880913,2.6539559788 H,0,-1.6380719728,2.422566653,0.7080087153 H,0,-0.7501822521,2.999382432,2.1742828157 H,0,-0.053226676,2.9279950248,-0.719884108 H,0,1.4585977888,-0.5121964256,-0.5365316463 H,0,0.1661141204,0.4548339923,-1.3522277152 H,0,-1.418896028,-0.050496304,0.0754971923 H,0,-0.3869602732,-1.1008215665,1.1257073123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3871 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6391 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8534 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0711 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3943 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6865 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6856 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4494 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4483 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3859 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6371 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8548 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0772 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3904 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6868 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.397 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0711 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.853 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6386 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6867 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6837 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4492 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4495 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3865 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3959 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0745 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8537 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6364 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6868 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7529 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8457 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0079 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4093 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4358 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9655 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0052 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1375 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3645 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3766 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.491 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0069 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1265 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0058 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5038 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7454 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0062 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4383 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8534 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4074 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9629 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0082 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1236 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3788 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3631 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5051 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0075 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.14 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0082 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4895 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7555 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8407 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4355 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9683 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0096 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4133 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.749 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4413 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0066 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8472 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9625 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668781 2.718507 0.047469 2 6 0 1.409279 1.555095 -0.033608 3 6 0 0.875315 0.389461 -0.548010 4 6 0 -0.671897 -0.103969 0.845652 5 6 0 -0.600260 0.914084 1.776722 6 6 0 -0.878247 2.225037 1.441258 7 1 0 1.094979 3.588059 0.511763 8 1 0 2.265296 1.465721 0.612807 9 1 0 -0.000460 0.742888 2.653956 10 1 0 -1.638072 2.422567 0.708009 11 1 0 -0.750182 2.999382 2.174283 12 1 0 -0.053227 2.927995 -0.719884 13 1 0 1.458598 -0.512196 -0.536532 14 1 0 0.166114 0.454834 -1.352228 15 1 0 -1.418896 -0.050496 0.075497 16 1 0 -0.386960 -1.100822 1.125707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412822 1.381459 0.000000 4 C 3.225040 2.803013 2.140006 0.000000 5 C 2.802985 2.779647 2.803021 1.381468 0.000000 6 C 2.139966 2.803003 3.225136 2.412798 1.381453 7 H 1.073934 2.128182 3.376744 4.106629 3.409414 8 H 2.106642 1.076385 2.106627 3.338449 3.141721 9 H 3.338372 3.141663 3.338334 2.106646 1.076386 10 H 2.417739 3.254052 3.468171 2.708472 2.120076 11 H 2.572097 3.409402 4.106678 3.376711 2.128145 12 H 1.074249 2.120084 2.708484 3.467919 3.253940 13 H 3.376731 2.128158 1.073935 2.572176 3.409444 14 H 2.708513 2.120092 1.074247 2.417684 3.254007 15 H 3.467933 3.253983 2.417793 1.074246 2.120081 16 H 4.106636 3.409455 2.572082 1.073935 2.128182 6 7 8 9 10 6 C 0.000000 7 H 2.572044 0.000000 8 H 3.338376 2.425731 0.000000 9 H 2.106635 3.726121 3.134075 0.000000 10 H 1.074247 2.977659 4.020062 3.047918 0.000000 11 H 1.073935 2.552476 3.726048 2.425683 1.808597 12 H 2.417714 1.808595 3.047927 4.019984 2.192275 13 H 4.106695 4.247733 2.425675 3.726030 4.444219 14 H 3.468122 3.762227 3.047920 4.019979 3.372185 15 H 2.708442 4.443983 4.020060 3.047929 2.562060 16 H 3.376725 4.955671 3.726214 2.425735 3.762182 11 12 13 14 15 11 H 0.000000 12 H 2.977758 0.000000 13 H 4.955644 3.762200 0.000000 14 H 4.444165 2.562127 1.808597 0.000000 15 H 3.762159 3.371809 2.977871 2.192262 0.000000 16 H 4.247719 4.443979 2.552568 2.977603 1.808595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069754 1.206577 0.178407 2 6 0 -1.389832 0.000255 -0.413857 3 6 0 -1.070227 -1.206244 0.178293 4 6 0 1.069780 -1.206570 0.178402 5 6 0 1.389815 -0.000246 -0.413894 6 6 0 1.070212 1.206229 0.178293 7 1 0 -1.275856 2.124107 -0.340240 8 1 0 -1.567093 0.000329 -1.475546 9 1 0 1.566982 -0.000324 -1.475600 10 1 0 1.096450 1.280920 1.249619 11 1 0 1.276620 2.123619 -0.340482 12 1 0 -1.095825 1.281168 1.249746 13 1 0 -1.276677 -2.123626 -0.340481 14 1 0 -1.096359 -1.280959 1.249620 15 1 0 1.095904 -1.281140 1.249738 16 1 0 1.275891 -2.124100 -0.340242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348466 3.7586847 2.3801287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299275396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\{chair_reac_TS_e}.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802487 A.U. after 1 cycles Convg = 0.9424D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52287 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29214 Alpha virt. eigenvalues -- 0.14562 0.17067 0.26438 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43029 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87178 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00487 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09474 1.12986 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31743 1.32584 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37357 1.40830 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46677 1.47395 1.61230 1.78586 Alpha virt. eigenvalues -- 1.84857 1.86656 1.97390 2.11061 2.63466 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342110 0.439223 -0.105791 -0.020011 -0.032994 0.081189 2 C 0.439223 5.281956 0.439231 -0.032991 -0.086020 -0.032991 3 C -0.105791 0.439231 5.342099 0.081179 -0.032988 -0.020008 4 C -0.020011 -0.032991 0.081179 5.342106 0.439236 -0.105800 5 C -0.032994 -0.086020 -0.032988 0.439236 5.281958 0.439215 6 C 0.081189 -0.032991 -0.020008 -0.105800 0.439215 5.342127 7 H 0.392456 -0.044226 0.003246 0.000120 0.000417 -0.009494 8 H -0.043472 0.407756 -0.043474 0.000474 -0.000293 0.000474 9 H 0.000475 -0.000293 0.000474 -0.043472 0.407755 -0.043474 10 H -0.016283 -0.000075 0.000332 0.000908 -0.054300 0.395184 11 H -0.009492 0.000417 0.000120 0.003247 -0.044231 0.392458 12 H 0.395184 -0.054301 0.000909 0.000333 -0.000075 -0.016284 13 H 0.003247 -0.044230 0.392458 -0.009489 0.000417 0.000120 14 H 0.000909 -0.054299 0.395183 -0.016284 -0.000075 0.000332 15 H 0.000333 -0.000075 -0.016281 0.395183 -0.054302 0.000909 16 H 0.000120 0.000417 -0.009493 0.392455 -0.044226 0.003247 7 8 9 10 11 12 1 C 0.392456 -0.043472 0.000475 -0.016283 -0.009492 0.395184 2 C -0.044226 0.407756 -0.000293 -0.000075 0.000417 -0.054301 3 C 0.003246 -0.043474 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043472 0.000908 0.003247 0.000333 5 C 0.000417 -0.000293 0.407755 -0.054300 -0.044231 -0.000075 6 C -0.009494 0.000474 -0.043474 0.395184 0.392458 -0.016284 7 H 0.468336 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469764 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469763 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477429 -0.023484 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023484 0.468342 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477433 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000333 0.000120 2 C -0.044230 -0.054299 -0.000075 0.000417 3 C 0.392458 0.395183 -0.016281 -0.009493 4 C -0.009489 -0.016284 0.395183 0.392455 5 C 0.000417 -0.000075 -0.054302 -0.044226 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468341 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477428 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477436 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468338 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219499 3 C -0.427198 4 C -0.427196 5 C -0.219494 6 C -0.427204 7 H 0.214952 8 H 0.208748 9 H 0.208748 10 H 0.217627 11 H 0.214947 12 H 0.217625 13 H 0.214945 14 H 0.217628 15 H 0.217620 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005376 2 C -0.010751 3 C 0.005375 4 C 0.005375 5 C -0.010746 6 C 0.005371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064395 2 C -0.168906 3 C 0.064402 4 C 0.064402 5 C -0.168915 6 C 0.064411 7 H 0.004931 8 H 0.022887 9 H 0.022890 10 H 0.003683 11 H 0.004919 12 H 0.003682 13 H 0.004922 14 H 0.003688 15 H 0.003680 16 H 0.004930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073008 2 C -0.146019 3 C 0.073012 4 C 0.073012 5 C -0.146025 6 C 0.073013 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8234 YY= -35.7149 ZZ= -36.1433 XY= 0.0017 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1789 ZZ= 2.7506 XY= 0.0017 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4131 XYY= -0.0001 XXY= -0.0002 XXZ= -2.2478 XZZ= 0.0002 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1912 YYYY= -307.7844 ZZZZ= -89.1397 XXXY= 0.0121 XXXZ= 0.0021 YYYX= 0.0035 YYYZ= -0.0002 ZZZX= 0.0006 ZZZY= 0.0000 XXYY= -116.4743 XXZZ= -75.9996 YYZZ= -68.2315 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= 0.0012 N-N= 2.288299275396D+02 E-N=-9.960052472909D+02 KE= 2.312133707308D+02 Exact polarizability: 63.748 0.003 74.237 0.001 0.000 50.335 Approx polarizability: 59.560 0.003 74.158 0.001 0.000 47.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9840 -0.0010 -0.0010 -0.0008 2.2610 2.5855 Low frequencies --- 3.5607 155.3139 381.9696 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9840 155.3139 381.9696 Red. masses -- 8.4532 2.2249 5.3920 Frc consts -- 3.5141 0.0316 0.4635 IR Inten -- 1.6209 0.0000 0.0608 Raman Activ -- 27.0063 0.1940 42.0760 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2243 441.8977 459.2770 Red. masses -- 4.5464 2.1413 2.1543 Frc consts -- 0.4184 0.2464 0.2677 IR Inten -- 0.0000 12.2326 0.0039 Raman Activ -- 21.0822 18.1727 1.7837 Depolar (P) -- 0.7500 0.7500 0.1181 Depolar (U) -- 0.8571 0.8571 0.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.04 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.13 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.21 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.21 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.13 7 8 9 A A A Frequencies -- 459.7729 494.2112 858.4684 Red. masses -- 1.7180 1.8144 1.4368 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7568 0.0413 0.1263 Raman Activ -- 0.6497 8.2048 5.1424 Depolar (P) -- 0.7494 0.1990 0.7301 Depolar (U) -- 0.8568 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.03 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 -0.03 0.00 -0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 0.09 0.03 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.03 0.00 0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 0.05 0.08 -0.02 0.00 0.03 -0.01 7 1 -0.03 0.04 0.27 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 -0.14 0.00 -0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 -0.13 0.00 0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 0.09 0.36 -0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 0.09 -0.36 0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 -0.03 -0.04 0.27 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 0.09 -0.36 -0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4138 872.0837 886.0668 Red. masses -- 1.2603 1.4577 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8921 71.8142 7.4139 Raman Activ -- 1.1331 6.2499 0.6270 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2506 1085.2504 1105.8260 Red. masses -- 1.2295 1.0423 1.8286 Frc consts -- 0.6975 0.7233 1.3175 IR Inten -- 0.0000 0.0000 2.6498 Raman Activ -- 0.7790 3.8298 7.1573 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3086 1131.1180 1160.7030 Red. masses -- 1.0766 1.9134 1.2593 Frc consts -- 0.7947 1.4424 0.9996 IR Inten -- 0.2040 26.4507 0.1536 Raman Activ -- 0.0001 0.1130 19.2919 Depolar (P) -- 0.7487 0.7500 0.3202 Depolar (U) -- 0.8563 0.8571 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5966 1188.2206 1198.1698 Red. masses -- 1.2211 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5384 0.0000 0.0000 Raman Activ -- 2.9753 5.4158 6.9407 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4829 1396.5452 1403.0924 Red. masses -- 1.2706 1.4489 2.0927 Frc consts -- 1.1115 1.6650 2.4274 IR Inten -- 20.3707 3.5435 2.1054 Raman Activ -- 3.2415 7.0411 2.6157 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6499 1423.6049 1583.0319 Red. masses -- 1.8756 1.3469 1.3351 Frc consts -- 2.2209 1.6083 1.9713 IR Inten -- 0.1059 0.0000 10.4147 Raman Activ -- 9.9333 8.8647 0.0173 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7680 1671.4380 1687.0707 Red. masses -- 1.1983 1.2690 1.5063 Frc consts -- 1.8068 2.0888 2.5260 IR Inten -- 0.0000 0.5776 0.0647 Raman Activ -- 9.3323 3.5412 23.4195 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.08 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.08 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.07 -0.26 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.33 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.07 -0.26 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.33 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.28 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.10 -0.35 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.10 -0.35 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.08 0.28 31 32 33 A A A Frequencies -- 1687.1540 1747.5441 3301.9226 Red. masses -- 1.2403 2.8541 1.0712 Frc consts -- 2.0801 5.1354 6.8810 IR Inten -- 8.4559 0.0000 0.4507 Raman Activ -- 10.5472 22.2190 20.7463 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.16 0.34 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 -0.01 0.04 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.01 0.04 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.07 0.33 -0.06 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.01 0.16 0.34 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.07 0.33 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.01 -0.15 0.32 -0.01 0.00 0.20 0.05 0.21 0.13 14 1 -0.06 -0.31 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.18 15 1 0.06 -0.31 -0.06 -0.01 0.30 0.08 0.00 -0.01 0.18 16 1 -0.01 -0.15 0.32 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8405 3307.1837 3308.9015 Red. masses -- 1.0590 1.0816 1.0751 Frc consts -- 6.8062 6.9702 6.9355 IR Inten -- 0.0000 27.4457 31.0424 Raman Activ -- 26.9807 77.8156 2.0656 Depolar (P) -- 0.7500 0.6991 0.7500 Depolar (U) -- 0.8571 0.8229 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4747 3324.5935 3379.7749 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8455 6.9312 7.5044 IR Inten -- 30.9359 1.1352 0.0000 Raman Activ -- 0.2703 361.6786 23.5057 Depolar (P) -- 0.7498 0.0784 0.7500 Depolar (U) -- 0.8570 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8686 3396.8148 3403.6346 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.5766 12.5557 40.0907 Raman Activ -- 36.0493 92.0833 97.7904 Depolar (P) -- 0.7500 0.7500 0.6037 Depolar (U) -- 0.8571 0.8571 0.7529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.97183 480.15233 758.25361 X 1.00000 0.00008 0.00000 Y -0.00008 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53485 3.75868 2.38013 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.5 (Joules/Mol) 95.30174 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.46 549.57 568.64 635.79 660.80 (Kelvin) 661.51 711.06 1235.14 1245.14 1254.73 1274.85 1411.80 1561.43 1591.03 1610.43 1627.42 1669.99 1672.72 1709.58 1723.90 1753.12 2009.31 2018.73 2039.68 2048.25 2277.63 2301.71 2404.82 2427.32 2427.44 2514.32 4750.72 4752.04 4758.29 4760.77 4773.10 4783.34 4862.74 4868.63 4887.25 4897.06 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.599 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257806D-56 -56.588707 -130.300314 Total V=0 0.185296D+14 13.267867 30.550392 Vib (Bot) 0.647330D-69 -69.188874 -159.313270 Vib (Bot) 1 0.130351D+01 0.115114 0.265059 Vib (Bot) 2 0.472698D+00 -0.325416 -0.749299 Vib (Bot) 3 0.452546D+00 -0.344337 -0.792866 Vib (Bot) 4 0.390610D+00 -0.408256 -0.940045 Vib (Bot) 5 0.370560D+00 -0.431141 -0.992740 Vib (Bot) 6 0.370009D+00 -0.431788 -0.994228 Vib (Bot) 7 0.334261D+00 -0.475914 -1.095833 Vib (V=0) 0.465265D+01 0.667700 1.537436 Vib (V=0) 1 0.189611D+01 0.277864 0.639806 Vib (V=0) 2 0.118807D+01 0.074843 0.172332 Vib (V=0) 3 0.117439D+01 0.069811 0.160746 Vib (V=0) 4 0.113449D+01 0.054800 0.126182 Vib (V=0) 5 0.112235D+01 0.050127 0.115421 Vib (V=0) 6 0.112202D+01 0.050000 0.115129 Vib (V=0) 7 0.110144D+01 0.041961 0.096619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136260D+06 5.134369 11.822322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002208 -0.000013816 0.000000363 2 6 -0.000008507 -0.000003725 0.000011443 3 6 0.000002127 0.000017541 0.000003707 4 6 0.000001602 0.000013728 0.000023273 5 6 0.000016538 -0.000016028 -0.000017781 6 6 0.000001773 -0.000005287 0.000004340 7 1 0.000001322 0.000000440 -0.000001510 8 1 -0.000006261 0.000003117 -0.000008481 9 1 -0.000010789 0.000000413 -0.000007181 10 1 0.000000746 0.000000761 -0.000001201 11 1 -0.000000804 0.000003390 -0.000002795 12 1 0.000001603 0.000000189 -0.000000418 13 1 -0.000003705 -0.000001834 0.000000723 14 1 0.000001460 0.000001147 -0.000001535 15 1 0.000000842 0.000000351 -0.000002186 16 1 -0.000000153 -0.000000388 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023273 RMS 0.000007523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026056 RMS 0.000004358 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13196 Eigenvalues --- 0.14245 0.16302 0.22100 0.38559 0.38608 Eigenvalues --- 0.38960 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48017 Eigenvalues --- 0.48501 0.57772 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R1 R5 1 -0.55521 0.55521 0.14998 -0.14998 0.14998 R13 D21 D6 D41 D34 1 -0.14997 0.11745 0.11745 -0.11744 -0.11742 Angle between quadratic step and forces= 73.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00002 0.00000 -0.00004 -0.00004 2.61055 R2 4.04395 -0.00001 0.00000 0.00003 0.00003 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61058 -0.00001 0.00000 -0.00003 -0.00003 2.61055 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04403 0.00000 0.00000 -0.00004 -0.00004 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61060 -0.00003 0.00000 -0.00004 -0.00004 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61057 0.00000 0.00000 -0.00002 -0.00002 2.61055 R14 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A5 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12381 0.00000 0.00000 -0.00002 -0.00002 2.12379 A8 2.04988 0.00000 0.00000 0.00002 0.00002 2.04989 A9 2.04986 0.00000 0.00000 0.00003 0.00003 2.04989 A10 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A11 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A12 2.07441 0.00000 0.00000 -0.00002 -0.00002 2.07439 A13 1.76413 0.00000 0.00000 -0.00007 -0.00007 1.76406 A14 1.59506 0.00000 0.00000 0.00006 0.00006 1.59512 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A17 1.59518 0.00000 0.00000 -0.00005 -0.00005 1.59512 A18 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A19 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A20 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A23 2.04988 0.00000 0.00000 0.00002 0.00002 2.04989 A24 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A25 1.80443 0.00000 0.00000 -0.00002 -0.00002 1.80442 A26 1.59516 0.00000 0.00000 -0.00003 -0.00003 1.59512 A27 1.76408 0.00000 0.00000 -0.00002 -0.00002 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63792 0.00000 0.00000 -0.00009 -0.00009 -1.63801 D3 3.07192 0.00000 0.00000 0.00002 0.00002 3.07194 D4 0.30385 0.00000 0.00000 -0.00006 -0.00006 0.30379 D5 -0.60102 0.00000 0.00000 0.00002 0.00002 -0.60100 D6 2.91410 0.00000 0.00000 -0.00006 -0.00006 2.91404 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 -2.09680 0.00000 0.00000 0.00011 0.00011 -2.09669 D9 2.17057 0.00000 0.00000 0.00013 0.00013 2.17070 D10 -2.17078 0.00000 0.00000 0.00008 0.00008 -2.17070 D11 2.01570 0.00000 0.00000 0.00010 0.00010 2.01580 D12 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D13 2.09660 0.00000 0.00000 0.00009 0.00009 2.09669 D14 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D15 -2.01592 0.00000 0.00000 0.00012 0.00012 -2.01580 D16 -1.13002 0.00000 0.00000 -0.00013 -0.00013 -1.13015 D17 -3.07189 0.00000 0.00000 -0.00005 -0.00005 -3.07194 D18 0.60106 0.00000 0.00000 -0.00007 -0.00007 0.60100 D19 1.63805 0.00000 0.00000 -0.00005 -0.00005 1.63801 D20 -0.30382 0.00000 0.00000 0.00003 0.00003 -0.30379 D21 -2.91405 0.00000 0.00000 0.00002 0.00002 -2.91404 D22 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D23 2.09655 0.00000 0.00000 0.00014 0.00014 2.09669 D24 -2.17082 0.00000 0.00000 0.00012 0.00012 -2.17070 D25 2.17054 0.00000 0.00000 0.00015 0.00015 2.17070 D26 -2.01595 0.00000 0.00000 0.00015 0.00015 -2.01580 D27 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D28 -2.09684 0.00000 0.00000 0.00015 0.00015 -2.09669 D29 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D30 2.01567 0.00000 0.00000 0.00012 0.00012 2.01580 D31 1.13020 0.00000 0.00000 -0.00005 -0.00005 1.13015 D32 -1.63783 0.00000 0.00000 -0.00018 -0.00018 -1.63801 D33 -0.60101 0.00000 0.00000 0.00002 0.00002 -0.60100 D34 2.91415 0.00000 0.00000 -0.00011 -0.00011 2.91404 D35 3.07195 0.00000 0.00000 0.00000 0.00000 3.07194 D36 0.30392 0.00000 0.00000 -0.00013 -0.00013 0.30379 D37 -1.13008 0.00000 0.00000 -0.00007 -0.00007 -1.13015 D38 0.60111 0.00000 0.00000 -0.00012 -0.00012 0.60100 D39 -3.07189 0.00000 0.00000 -0.00005 -0.00005 -3.07194 D40 1.63794 0.00000 0.00000 0.00006 0.00006 1.63801 D41 -2.91405 0.00000 0.00000 0.00001 0.00001 -2.91403 D42 -0.30387 0.00000 0.00000 0.00008 0.00008 -0.30379 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-3.785840D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3871 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6391 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8534 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0711 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3943 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6865 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6856 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4494 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4483 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3859 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6371 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8548 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0772 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3904 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6868 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3859 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.397 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0711 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.853 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6386 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6867 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6837 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4492 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4495 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3865 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3959 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0745 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8537 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6364 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6868 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7529 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8457 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0079 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4093 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4358 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9655 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0052 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1375 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3645 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3766 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.491 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0069 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1265 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0058 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5038 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7454 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0062 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4383 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8534 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4074 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9629 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0082 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1236 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3788 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3631 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5051 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0075 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.14 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0082 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4895 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7555 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8407 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4355 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9683 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0096 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4133 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.749 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4413 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0066 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8472 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9625 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP68|Freq|RHF|3-21G|C6H10|WX610|27-Oct-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair Reactant TS e||0,1|C,0.6687807861,2.7185074315,0.0474689732|C,1.4092793686,1.5 550946521,-0.0336081382|C,0.8753145076,0.3894610459,-0.5480095346|C,-0 .6718967646,-0.1039687725,0.8456518132|C,-0.6002598359,0.9140837979,1. 7767218213|C,-0.8782467404,2.2250373395,1.4412578348|H,1.0949791099,3. 5880592944,0.5117626473|H,2.2652957733,1.4657207568,0.6128071296|H,-0. 0004598391,0.7428880913,2.6539559788|H,-1.6380719728,2.422566653,0.708 0087153|H,-0.7501822521,2.999382432,2.1742828157|H,-0.053226676,2.9279 950248,-0.719884108|H,1.4585977888,-0.5121964256,-0.5365316463|H,0.166 1141204,0.4548339923,-1.3522277152|H,-1.418896028,-0.050496304,0.07549 71923|H,-0.3869602732,-1.1008215665,1.1257073123||Version=EM64W-G09Rev C.01|State=1-A|HF=-231.6028025|RMSD=9.424e-010|RMSF=7.523e-006|ZeroPoi nt=0.151873|Thermal=0.1575019|Dipole=-0.042739,0.0076501,-0.0447057|Di poleDeriv=-0.0109941,0.0429238,0.1118843,0.0418739,0.0655285,0.0228688 ,-0.1077144,-0.0529299,0.1386494,-0.1070103,-0.0575427,0.2128896,-0.12 24131,-0.1023407,0.0765254,0.4665337,0.0990306,-0.2973674,0.0051521,-0 .1024908,0.0806573,0.0063075,0.0552573,-0.0470136,-0.1210097,-0.008563 5,0.1327955,0.1416436,0.0604651,-0.095248,-0.0528479,0.0744465,-0.0106 027,0.1047948,-0.0440425,-0.0228846,-0.3621157,-0.1402834,0.4479673,-0 .0753992,-0.0877502,0.035842,0.1943044,0.01335,-0.056879,0.1407847,0.0 079201,-0.112471,0.0135174,0.0298571,0.0204969,0.1087406,0.0913083,0.0 225911,0.0372174,-0.0903832,-0.040984,-0.0613538,-0.0786209,-0.023843, -0.0331627,-0.0130425,0.0561956,-0.0362745,0.0157659,-0.0879725,0.0414 949,0.0465184,-0.0126086,-0.1886008,-0.0215325,0.0584178,0.0802713,0.0 496621,-0.1801109,0.0239259,0.0398595,0.0073321,-0.079478,0.0162506,-0 .0514601,-0.0193541,0.0638397,-0.0490834,0.0192138,0.0389544,-0.019089 8,-0.1024505,-0.0092208,-0.0085517,0.0536047,0.0390954,0.003192,0.0268 661,-0.0108336,-0.0845242,0.0013268,-0.1140002,-0.0280147,0.0132998,0. 0122335,-0.1033671,-0.0063376,0.0110229,-0.0040117,-0.0723599,0.056245 4,-0.0132758,0.0060287,0.1127536,0.0131105,0.0830599,-0.0325488,-0.036 3934,0.0078156,-0.0469757,0.0412865,0.0072149,0.0365799,-0.0978756,0.0 355557,0.0400575,0.0117138,-0.052305,-0.0417573,-0.0362084,-0.0107251, -0.0381369,-0.0792635,0.0260575,0.0150141,0.0210856,-0.1024569,0.00441 74,0.00675,0.0612566,-0.0124021,-0.023325,0.000479,-0.1044221,0.042222 5,-0.023978,0.0714624,0.0579558|Polar=57.521599,0.2618962,73.3190873,- 6.8202709,3.6810581,57.480564|PolarDeriv=3.4825742,-4.7556379,2.497305 3,-2.4644908,-4.4259476,2.273517,0.7150047,4.2274205,3.7055932,-0.8865 319,-3.4252075,0.0056143,-0.827433,0.0604152,-6.5768063,4.7703368,2.66 57659,-0.948415,3.4508479,2.1120779,0.0728982,-4.0383214,-0.3657106,-0 .6733573,2.9987165,-7.4430197,-3.0242935,-2.3681185,0.3977878,0.933636 6,-4.6820417,-2.7357971,3.7009799,-0.9663095,1.8068423,-1.5703919,1.92 77195,5.0628898,0.2281144,-0.8076508,2.9747801,6.3528276,-1.2496163,4. 4431123,2.814763,0.5440191,-0.4328251,-0.0485867,-1.3726956,0.1865072, -2.7148286,5.9003881,-3.9557539,-5.0062815,-2.9878631,-5.0170137,-5.52 03969,4.0815823,-1.5864324,-0.947411,-1.6084661,-4.1188676,-2.5511554, 0.2673364,2.6917463,-0.0516537,3.5505098,3.1683423,-1.4765666,-0.63878 22,5.1055994,5.0134591,-2.0796982,-0.7780462,3.7603921,0.0220552,3.104 2669,-4.5155167,-0.4531449,1.1748403,4.4084772,2.2243157,-6.5225279,-4 .8623489,-0.2014818,1.4848877,1.4609582,-4.0759481,-2.7444088,1.311128 9,-4.5976006,3.1175933,-4.4786278,6.2411661,-0.536862,-0.6380288,-0.33 7637,-1.1354202,-3.6973497,-0.8247874,4.4817184,2.7310808,5.1277455,-3 .2881392,2.2325899,-1.811195,-4.190544,0.47494,1.8467117,2.7348509,2.0 002951,0.7751191,0.949538,-0.3693379,0.9654065,2.7139323,7.8628281,0.6 981113,1.1812253,0.2985144,0.6837196,0.9124373,2.3462709,0.3046142,1.5 395198,1.2226792,6.6962396,-0.1259141,0.5079043,2.1762728,0.1838287,0. 4425391,-0.6064977,1.2647002,0.0917082,-0.2127299,0.521103,-0.2014828, 3.8104119,-0.0039419,-0.2155421,2.7021726,-0.1852333,1.8584216,1.56905 ,-0.4811963,-0.1002474,2.4029951,-0.8892972,3.5594708,0.0095258,0.4615 153,-0.7719238,-0.2766298,1.4042654,-0.7898212,0.2463666,-0.4020967,0. 7072345,1.8502309,-1.1304406,6.8583722,-5.0833618,1.7635635,-0.5577823 ,-2.1942109,-0.0121656,-0.4235544,0.8489889,-1.9070256,1.8986995,0.018 1729,-0.3390455,0.1667268,-2.5146796,1.3332034,-1.0236844,-1.4723656,1 .436873,-1.409391,0.2496002,1.1883714,0.3625315,0.5005028,-0.0534037,0 .1924962,0.7182709,-1.0161451,5.2477596,-0.5229882,3.4913532,2.3072973 ,-0.457045,-0.3335814,2.4005043,-0.5061937,3.7423125,4.718746,-2.14557 3,1.6849908,-1.6802249,-1.3248854,1.6495549,-1.5308634,-0.1061944,-0.6 168974,2.5713406,0.6701352,-1.4176775,0.6739826,-0.3528942,0.7165081,- 0.9394971,-2.2681958,1.9363807,-4.2928661,3.168572,-3.3192984,2.443471 3,-0.7400933,0.6197484,-0.4969066,-1.8694337,3.3470102,-6.4304506,0.86 63412,-1.7072151,-1.0328956,0.0562705,0.474587,-0.1852678,0.4189282,-1 .441885,-0.3379361,-1.690791,-1.0176658,-0.4022663,-1.7176587,-1.00440 22,-2.9020204,0.0387929,-0.3310897,-0.9631797,0.3022919,-1.674681,-0.0 106768,-0.2444868,0.3234027,-0.4334441,-2.2082821,-0.8464122,-5.949677 3,-4.5422678,-0.9499455,-0.523808,-2.8128293,-0.4053319,-0.6371029,0.0 489987,-1.0698057,-1.5798687,-0.2716704,-0.606318,0.3712408,-2.1923714 ,-1.4651506,-0.9664234,-2.0511751,-1.3906468,-2.8306053,0.7358403,-1.2 196198,1.3904414,-0.0995529,-0.202164,0.3132486,-0.1127147,0.00574,-9. 5829481,-0.2272677,1.9562981,-0.4906278,-0.6298947,-0.431584,1.6835227 ,0.0517763,-2.3479689,0.8878171|HyperPolar=7.1185537,-0.421886,25.7358 436,-13.8228218,-14.7096671,7.0740046,24.9592161,-15.4605794,11.128033 1,7.9592716|PG=C01 [X(C6H10)]|NImag=1||0.42872469,-0.08070812,0.760204 34,0.31661755,0.08114231,0.38509942,-0.18031957,0.14998081,-0.03960525 ,0.61360291,0.05802643,-0.31530885,0.03739189,-0.07244490,0.70102567,- 0.05832927,-0.00572584,-0.07469713,0.24160168,0.10374555,0.41200953,0. 08305826,-0.01081818,-0.03165556,-0.15380258,-0.00194001,-0.06377772,0 .43888785,0.05291695,-0.06930647,-0.06034244,-0.09344723,-0.26596133,- 0.10461858,-0.13572490,0.70595458,-0.02120495,0.00565914,0.01960940,-0 .08429497,-0.14788557,-0.15057915,0.29429990,0.16038336,0.42919545,-0. 04794686,0.02146950,0.03183801,-0.00902136,-0.07506104,-0.00845121,0.0 4934628,0.05099529,-0.03136848,0.33004179,0.02347971,-0.01082199,-0.01 908353,-0.00339000,0.01705027,0.00847762,-0.01583652,-0.03408692,0.008 08482,-0.06941260,0.75932193,0.08294046,-0.03033186,-0.05095692,0.0032 6408,0.10655076,0.01705426,-0.10107861,-0.07434855,0.02935875,0.312540 00,0.07517407,0.48466326,-0.00256873,-0.00608547,0.00373803,-0.0128627 9,0.00167427,0.02868851,-0.02007566,-0.00952523,0.01421706,-0.07926207 ,-0.01416573,-0.06452320,0.35662888,-0.10678620,0.02300188,0.07447406, 0.00554652,-0.10823982,-0.02275864,0.09017943,0.06892000,-0.04198368,- 0.06263051,-0.26756144,-0.06549079,-0.09043741,0.71571231,-0.01402344, 0.00786434,0.00464653,0.01357522,-0.02410504,-0.01558681,0.03586933,0. 02496896,-0.02376212,-0.06981348,-0.15652407,-0.22349025,0.22288599,0. 04009918,0.65430118,0.04677733,-0.01542179,-0.04288687,-0.02045007,0.0 5896863,0.02590876,-0.03519202,-0.03462240,0.01258829,0.02991730,-0.01 701621,-0.03640271,-0.10428235,0.12969302,-0.04312413,0.34653072,0.079 96289,-0.03926490,-0.05493617,-0.01369843,0.07526886,0.02231380,-0.060 26634,-0.05672182,0.02452041,0.05166880,-0.06627684,-0.07075366,0.0807 7593,-0.32230580,0.08331773,-0.16038292,0.71776196,-0.08485892,0.01760 935,0.03710699,0.01808339,-0.07541767,-0.02973560,0.05390593,0.0439661 7,-0.01780862,-0.02420815,-0.01024413,0.06971538,-0.04661900,-0.007573 97,-0.14376508,0.28446469,0.11902763,0.50976364,-0.10538045,-0.1040568 8,-0.07278977,0.01384930,0.02710650,0.01185791,-0.00358730,0.00155053, -0.00220834,0.00186539,-0.00163082,-0.00295190,-0.00041478,0.00380894, 0.00020334,-0.00645506,-0.00815798,0.00080422,0.10786359,-0.08907597,- 0.26581132,-0.11427584,-0.01822863,-0.01706313,-0.01320036,0.00398273, -0.00451090,-0.00006621,0.00129660,-0.00046894,-0.00140246,-0.00033913 ,0.00192175,0.00011985,-0.00173460,-0.00388302,-0.00017263,0.10147058, 0.28060055,-0.07053199,-0.10660931,-0.10692301,-0.00143251,-0.00904461 ,-0.00178729,0.00314495,0.00329722,0.00307142,-0.00383728,0.00227367,0 .00531026,0.00103382,-0.00645015,-0.00067382,0.00761077,0.01204676,-0. 00327507,0.06911396,0.12356009,0.11274765,-0.01338532,0.00229121,-0.01 556494,-0.24425069,0.02118095,-0.14272455,-0.00858396,0.00236362,-0.01 117645,0.00104359,-0.00029967,-0.00042794,0.00144470,0.00041105,-0.000 84343,0.00092971,0.00048145,-0.00008667,-0.00075472,-0.00052834,0.0032 2995,0.25947376,0.02751706,-0.00131429,0.02309468,0.02377692,-0.072306 18,0.01106986,-0.02720878,0.00440623,-0.02473709,0.00002259,0.00039150 ,0.00079770,0.00071098,-0.00060244,-0.00037713,0.00047366,0.00102035,- 0.00064148,-0.00162849,0.00070378,0.00153957,-0.02665332,0.07467877,0. 00242064,-0.00413597,0.00515724,-0.15287318,0.01016964,-0.16437443,-0. 01216435,0.00400081,-0.00536513,-0.00095552,0.00023001,0.00056613,-0.0 0201568,-0.00048071,0.00042053,-0.00078964,-0.00018295,0.00005193,0.00 284075,0.00142083,-0.00280294,0.16811018,-0.00672734,0.15993506,0.0004 7103,-0.00008246,-0.00100805,0.00071736,0.00065905,-0.00206902,0.00028 134,0.00049446,-0.00082617,0.00284254,0.00373611,-0.00065698,-0.147700 19,0.03055033,-0.14583864,-0.00054133,-0.00172619,-0.00731598,-0.00007 806,0.00007215,0.00006342,-0.00044329,-0.00024866,0.00076400,0.1397568 0,-0.00072465,0.00050474,0.00001236,0.00036040,-0.00056088,-0.00066110 ,0.00082092,0.00097696,-0.00026736,-0.01913884,0.00625838,-0.02536304, 0.02795523,-0.07782575,0.03408708,0.02549531,-0.00455159,0.03123876,-0 .00003561,-0.00007828,-0.00000266,-0.00026385,0.00008788,0.00018313,-0 .03505129,0.08152002,-0.00053516,0.00027473,0.00102483,-0.00089646,-0. 00055657,0.00110698,-0.00006877,-0.00042149,0.00074528,-0.01824133,0.0 0411392,-0.01864493,-0.13568733,0.03498858,-0.25540389,-0.00673143,0.0 0025449,-0.00444846,0.00019015,0.00011558,-0.00017925,0.00082331,0.000 18845,-0.00029337,0.15938565,-0.03638256,0.27280771,-0.02289344,0.0026 3419,0.00431795,0.00250210,-0.01007096,-0.00228631,0.00670343,0.006964 05,-0.00182070,-0.00711893,0.00122579,0.01030882,0.00091347,-0.0148250 6,-0.00675038,-0.19839392,0.05701689,-0.17199553,-0.00016855,-0.000183 79,0.00030356,0.00014736,-0.00034724,-0.00007066,0.00554108,0.00105332 ,-0.00230360,0.21151650,-0.00484210,-0.00022900,0.00211823,0.00064359, -0.00164470,-0.00067450,0.00124417,0.00134204,-0.00010383,-0.00175755, 0.00195348,0.00253127,0.02902674,-0.00523468,0.02832094,0.04048737,-0. 07421563,0.02746654,-0.00013713,0.00001563,-0.00010011,0.00001076,-0.0 0004546,-0.00011473,0.00258401,-0.00551168,0.00031489,-0.04565111,0.07 599080,0.01718154,-0.00164764,-0.00696637,-0.00111477,0.00849264,0.002 66186,-0.00609139,-0.00553088,0.00150388,0.00733778,-0.00241276,-0.008 06671,-0.00933595,0.01252417,-0.00491953,-0.16041187,0.02390130,-0.193 07125,0.00025489,0.00030499,0.00016382,-0.00020418,-0.00005205,0.00040 475,-0.00426419,0.00101027,0.00330872,0.16976365,-0.04227474,0.2160392 4,-0.00758279,0.00802357,0.01101015,0.00160314,-0.00672748,-0.00113084 ,0.00467131,0.00517754,-0.00232689,0.00124393,0.00436280,0.00351012,0. 00322118,-0.00433457,0.00297369,-0.05204370,-0.01347378,-0.04120756,0. 00084880,0.00032241,-0.00094034,-0.00021361,-0.00005544,0.00001180,-0. 00362957,-0.00090613,0.00295817,-0.00003387,-0.01906809,-0.01665504,0. 05098432,-0.00241045,0.00117790,0.00336881,0.00033679,-0.00142906,-0.0 0033505,0.00100722,0.00132510,-0.00013603,0.00243459,-0.00460051,0.004 54054,-0.00537003,-0.02191063,-0.03067924,-0.02228484,-0.22099517,-0.1 4904386,0.00018270,0.00102805,0.00007813,0.00000153,-0.00009333,0.0000 8338,-0.00106807,0.00105464,0.00111812,0.00103790,0.00704072,0.0061149 3,0.02606408,0.23823893,0.00278279,-0.00439637,-0.00720517,-0.00092929 ,0.00299633,0.00065959,-0.00188278,-0.00243075,0.00070948,-0.00166288, 0.00061760,-0.00166991,-0.00015097,0.01663364,0.01368536,-0.04128433,- 0.16356022,-0.20507551,0.00035942,0.00036714,0.00094728,0.00019685,0.0 0001873,-0.00002872,0.00290104,-0.00004192,-0.00027859,-0.00070481,-0. 01677459,-0.01330527,0.03969377,0.16576384,0.21198798,-0.18037473,0.03 674772,-0.16086610,-0.01686922,0.01472999,-0.01525329,-0.00774699,-0.0 0794319,0.00511571,0.00372632,-0.00272251,-0.00763796,-0.00026829,0.00 935404,0.00183698,-0.00734711,-0.00994227,0.01612175,-0.00720026,0.004 03921,-0.00881566,0.00225118,0.00509550,-0.00353342,0.00041329,0.00017 827,-0.00013219,0.00129017,-0.00120588,0.00318037,0.00005334,0.0002134 8,0.00039028,0.21117422,0.04608966,-0.08070432,0.03110987,0.02218461,0 .00382477,0.02666225,-0.00372930,-0.00153648,0.00246948,0.00197181,-0. 00121309,-0.00347046,-0.00054965,0.00445338,0.00092018,-0.00140112,-0. 00472543,0.00725105,-0.01925884,0.00866533,-0.02125406,0.00362004,-0.0 0355706,-0.00195550,0.00002493,0.00009962,-0.00007069,0.00046253,0.000 81111,-0.00027758,-0.00018936,0.00010318,0.00003850,-0.04849732,0.0741 8318,-0.17499289,0.04265057,-0.20460064,0.00549800,-0.01448271,0.00380 446,0.00852463,0.00604667,-0.00394699,-0.00373192,0.00309387,0.0070355 3,0.00095080,-0.00914633,-0.00066543,0.00363660,0.00983125,-0.01801751 ,-0.00823440,0.00403324,-0.00776368,-0.00155354,-0.00271155,0.00464465 ,0.00007373,-0.00036040,-0.00000609,-0.00011758,0.00017348,0.00147326, 0.00031277,0.00002918,-0.00014611,0.16873480,-0.04009491,0.21818663,-0 .00263599,-0.00026914,-0.00236237,0.01470057,-0.02304204,-0.00247406,- 0.14872581,0.15559805,-0.01675017,-0.00755360,0.00571212,0.00417054,0. 00022038,-0.00343876,-0.00165889,0.00147629,0.00307173,-0.00172344,0.0 0025765,-0.00065259,-0.00022229,-0.00079635,-0.00027523,0.00320941,-0. 00006099,-0.00006343,0.00019508,-0.00028434,-0.00014959,0.00020898,-0. 00032846,-0.00009379,0.00028304,-0.00003348,0.00005384,-0.00017521,0.1 5311597,-0.00509692,-0.00229890,-0.00301891,0.02292627,-0.02399265,0.0 0206269,0.14104069,-0.27738881,-0.00059252,-0.00368679,0.00181910,0.00 326017,0.00008383,-0.00192746,-0.00076436,0.00076860,0.00184670,-0.001 09176,0.00091301,-0.00107847,-0.00022027,-0.00143138,0.00091578,0.0012 2392,-0.00009279,-0.00007990,-0.00001951,-0.00022459,-0.00004149,0.000 13310,-0.00013109,-0.00004790,0.00008182,-0.00004800,0.00044632,-0.000 14633,-0.15451600,0.29960357,0.00165528,-0.00555061,-0.00008952,0.0083 3471,-0.00231862,0.00428899,-0.02066978,-0.00840466,-0.05200179,0.0090 0686,-0.00792322,-0.00787052,-0.00005030,0.00601914,0.00254073,-0.0032 7525,-0.00498229,0.00338158,0.00023572,-0.00087057,0.00090600,0.003041 01,0.00112449,-0.00297346,0.00001479,0.00007153,-0.00019484,0.00070952 ,0.00013037,-0.00046718,0.00047075,0.00008722,-0.00025955,0.00024658,- 0.00078526,0.00058811,0.01503288,0.00031263,0.04848837,-0.00884575,0.0 0293787,0.00803556,-0.01057698,-0.00967120,-0.01665126,-0.17766159,0.0 2654646,-0.16153547,-0.00820260,-0.00020839,0.01886918,0.00135068,-0.0 0923605,-0.00287418,0.00300061,0.00673053,-0.00537926,-0.00002168,-0.0 0008845,0.00010984,0.00327170,-0.00155525,-0.00511062,0.00043148,-0.00 001668,-0.00019162,-0.00107312,-0.00005752,0.00101469,-0.00055612,-0.0 0009627,0.00020162,0.00245599,0.00013995,-0.00070704,-0.01007551,-0.00 060803,-0.01410953,0.20513190,-0.00253951,0.00184254,0.00179782,-0.024 36192,0.00376608,-0.02793664,0.02458607,-0.06658026,0.01283348,-0.0018 7269,-0.00072191,0.00537620,0.00031012,-0.00169830,-0.00113441,0.00046 814,0.00164203,-0.00097380,-0.00000392,0.00007557,0.00054073,-0.001170 93,-0.00429987,-0.00353864,0.00003219,-0.00011761,-0.00001740,-0.00011 219,-0.00009872,0.00003495,-0.00017951,-0.00005044,0.00013917,0.000676 24,-0.00039138,0.00048124,0.01850589,0.00093225,0.02306859,-0.01406685 ,0.06488899,0.00956148,-0.00134273,-0.00623013,-0.00908136,0.01572229, -0.00242827,-0.17628143,-0.00126737,-0.22143810,0.00444513,0.00040906, -0.02116841,-0.00058156,0.00905735,0.00386687,-0.00315794,-0.00699575, 0.00490872,-0.00019708,-0.00016292,0.00094744,-0.00282245,-0.00240393, 0.00436700,0.00001167,0.00030870,0.00019271,0.00128653,0.00004344,-0.0 0094639,0.00070086,0.00012859,-0.00018669,-0.00043743,-0.00101037,0.00 034100,0.00167040,-0.00076897,0.00284490,0.17477632,-0.01131045,0.2335 2594,0.00751426,-0.00399950,-0.00452145,0.00076721,0.00998309,0.002814 96,-0.02170580,-0.00793702,0.00164172,-0.19258427,0.01140341,-0.181669 77,0.00266135,0.01481741,0.00542650,-0.00622431,-0.00726525,0.00801193 ,-0.00029883,-0.00019074,0.00070915,0.00007524,0.00036072,0.00011061,0 .00556461,0.00178550,-0.00166607,0.00049106,-0.00043179,-0.00092427,0. 00073199,0.00011733,-0.00011773,-0.00097738,-0.00064943,0.00110099,-0. 00019096,-0.00002477,0.00032643,0.00128234,-0.00028757,-0.00024621,0.2 0648636,0.00328610,-0.00134094,-0.00194164,-0.00037096,0.00427441,0.00 112577,-0.00734278,-0.00355894,0.00092990,0.02054857,-0.07120427,0.005 81778,-0.02178733,0.01105335,-0.01940466,-0.00302106,-0.00183243,0.002 97716,-0.00001815,-0.00005528,0.00022961,0.00010738,0.00006298,-0.0000 9111,0.00134632,-0.00266389,-0.00404901,0.00097239,-0.00027921,-0.0004 1995,0.00067466,0.00028108,0.00007320,-0.00056737,-0.00044247,0.000499 97,-0.00005959,0.00013034,0.00014029,-0.00037509,0.00079690,-0.0005421 3,-0.01684928,0.06300297,-0.00637888,0.00294036,0.00337401,0.00023670, -0.00816320,-0.00152258,0.01568846,0.00707699,-0.00481863,-0.16438189, 0.01193936,-0.20189966,-0.02030959,-0.00611006,-0.02295501,0.00605015, 0.00748218,-0.00517268,0.00024148,0.00014109,-0.00043875,-0.00016478,- 0.00018992,0.00036844,-0.00397284,-0.00512221,0.00043846,-0.00050602,- 0.00108218,0.00219351,0.00041671,0.00006408,-0.00001199,0.00083852,0.0 0046113,-0.00069785,0.00032911,-0.00026846,0.00007058,0.00332228,0.000 51740,0.00149490,0.17386609,-0.00876731,0.23405814,0.00538807,-0.00264 332,-0.00429688,0.00041067,0.00662874,0.00227572,-0.00586674,-0.013406 98,0.00564992,-0.06833745,0.07476251,-0.04025414,0.00099422,0.00732782 ,0.00215552,0.00229790,-0.00479508,0.00200260,-0.00032503,-0.00016145, 0.00046064,-0.00020931,0.00001498,0.00004568,-0.00356609,-0.00144847,0 .00290159,0.00086101,-0.00069586,0.00005974,0.00103011,-0.00007217,-0. 00007602,-0.00054705,-0.00027234,0.00068024,0.00091463,0.00012796,-0.0 0096968,0.00008864,0.00001644,0.00035307,-0.00359285,0.02345620,-0.005 27552,0.07045924,0.00090511,-0.00033042,-0.00091150,0.00018617,0.00129 653,0.00045317,0.00000559,-0.00327297,0.00089169,0.08315227,-0.3298387 4,0.06711234,0.00772288,-0.01775636,0.01329066,-0.00046979,-0.00276727 ,-0.00437734,-0.00010443,-0.00006133,0.00011540,-0.00012050,-0.0000486 3,-0.00008477,-0.00123010,0.00088735,0.00014848,0.00004790,0.00014680, 0.00009924,0.00044041,-0.00112256,0.00047388,-0.00010792,-0.00001666,0 .00010275,-0.00038147,0.00116151,-0.00011904,-0.00037503,0.00001412,0. 00013519,-0.00083210,0.00177539,-0.00091924,-0.08883898,0.34993323,-0. 00230424,0.00159955,0.00165047,-0.00036600,-0.00309509,-0.00087440,0.0 0223720,0.00762453,-0.00447312,-0.03851566,0.08177371,-0.07993626,0.00 775937,-0.03380178,0.01176075,-0.00219511,-0.00128450,-0.00455845,0.00 027965,0.00008818,-0.00025008,0.00016764,0.00000700,-0.00007768,0.0027 3756,0.00128942,-0.00017527,-0.00013444,0.00002554,-0.00000634,0.00020 189,-0.00118263,0.00017783,0.00021107,0.00000637,-0.00022934,0.0002669 9,-0.00018325,0.00074758,0.00022946,0.00012176,-0.00009147,-0.00486289 ,0.02342212,-0.00448090,0.03428750,-0.07641089,0.08081669||-0.00000221 ,0.00001382,-0.00000036,0.00000851,0.00000373,-0.00001144,-0.00000213, -0.00001754,-0.00000371,-0.00000160,-0.00001373,-0.00002327,-0.0000165 4,0.00001603,0.00001778,-0.00000177,0.00000529,-0.00000434,-0.00000132 ,-0.00000044,0.00000151,0.00000626,-0.00000312,0.00000848,0.00001079,- 0.00000041,0.00000718,-0.00000075,-0.00000076,0.00000120,0.00000080,-0 .00000339,0.00000279,-0.00000160,-0.00000019,0.00000042,0.00000371,0.0 0000183,-0.00000072,-0.00000146,-0.00000115,0.00000153,-0.00000084,-0. 00000035,0.00000219,0.00000015,0.00000039,0.00000076|||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 27 17:30:17 2012.