Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2014 ****************************************** %rwf=First QST2 cal.rwf %nosave %chk=H:\Physicial computaional\e\First QST2 cal.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.87983 -0.0306 -0.13875 C -3.73372 -0.49507 -1.07013 H -4.50173 0.13214 0.87913 H -5.63077 -0.83122 -0.0719 H -2.76287 -0.54736 -0.55998 H -3.92951 -1.49708 -1.4788 C -5.50108 1.22937 -0.67644 C -5.52865 2.40431 -0.04634 H -5.9475 1.15117 -1.6698 H -5.9879 3.28329 -0.49099 H -5.09526 2.53166 0.94401 C -3.79228 0.58527 -2.11513 C -2.80591 1.43653 -2.39919 H -4.73396 0.66518 -2.66197 H -2.91111 2.20248 -3.16305 H -1.8501 1.3971 -1.87985 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.13989 -4.01832 0.86224 C -7.08913 -3.07682 3.52125 H -3.62064 -4.89792 1.23362 H -4.61506 -4.11081 -0.1127 H -8.01694 -3.02481 2.9544 H -7.0558 -3.80129 4.33073 C -4.18907 -2.88285 1.55977 C -4.89154 -1.62579 1.12512 H -3.69856 -2.83893 2.53427 H -5.31131 -1.74942 0.11813 H -4.18128 -0.78801 1.06996 C -6.05145 -2.28832 3.23887 C -6.01034 -1.26863 2.13382 H -5.14094 -2.37848 3.8347 H -5.81455 -0.26661 2.5425 H -6.98119 -1.21634 1.62368 Iteration 1 RMS(Cart)= 0.11211511 RMS(Int)= 1.00771353 Iteration 2 RMS(Cart)= 0.06318336 RMS(Int)= 0.99571446 Iteration 3 RMS(Cart)= 0.05636454 RMS(Int)= 0.98719877 Iteration 4 RMS(Cart)= 0.05241920 RMS(Int)= 0.98135538 Iteration 5 RMS(Cart)= 0.04883299 RMS(Int)= 0.97777091 Iteration 6 RMS(Cart)= 0.04422243 RMS(Int)= 0.97609107 Iteration 7 RMS(Cart)= 0.03844602 RMS(Int)= 0.97616225 Iteration 8 RMS(Cart)= 0.03516470 RMS(Int)= 0.97664489 Iteration 9 RMS(Cart)= 0.02501282 RMS(Int)= 0.97724411 Iteration 10 RMS(Cart)= 0.02429544 RMS(Int)= 0.97785329 Iteration 11 RMS(Cart)= 0.00874046 RMS(Int)= 0.97834138 Iteration 12 RMS(Cart)= 0.00570846 RMS(Int)= 0.97860583 Iteration 13 RMS(Cart)= 0.00464536 RMS(Int)= 0.97877877 Iteration 14 RMS(Cart)= 0.00376866 RMS(Int)= 0.97891064 Iteration 15 RMS(Cart)= 0.00304748 RMS(Int)= 0.97901738 Iteration 16 RMS(Cart)= 0.00245756 RMS(Int)= 0.97910474 Iteration 17 RMS(Cart)= 0.00197842 RMS(Int)= 0.97917580 Iteration 18 RMS(Cart)= 0.00159142 RMS(Int)= 0.97923304 Iteration 19 RMS(Cart)= 0.00128005 RMS(Int)= 0.97927870 Iteration 20 RMS(Cart)= 0.00103013 RMS(Int)= 0.97931486 Iteration 21 RMS(Cart)= 0.00082977 RMS(Int)= 0.97934333 Iteration 22 RMS(Cart)= 0.00066920 RMS(Int)= 0.97936565 Iteration 23 RMS(Cart)= 0.00054048 RMS(Int)= 0.97938312 Iteration 24 RMS(Cart)= 0.00043722 RMS(Int)= 0.97939676 Iteration 25 RMS(Cart)= 0.00035429 RMS(Int)= 0.97940741 Iteration 26 RMS(Cart)= 0.00028760 RMS(Int)= 0.97941573 Iteration 27 RMS(Cart)= 0.00023389 RMS(Int)= 0.97942223 Iteration 28 RMS(Cart)= 0.00019057 RMS(Int)= 0.97942732 Iteration 29 RMS(Cart)= 0.00015557 RMS(Int)= 0.97943131 Iteration 30 RMS(Cart)= 0.00012724 RMS(Int)= 0.97943443 Iteration 31 RMS(Cart)= 0.00010426 RMS(Int)= 0.97943689 Iteration 32 RMS(Cart)= 0.00008560 RMS(Int)= 0.97943883 Iteration 33 RMS(Cart)= 0.00007040 RMS(Int)= 0.97944036 Iteration 34 RMS(Cart)= 0.00005801 RMS(Int)= 0.97944157 Iteration 35 RMS(Cart)= 0.00004789 RMS(Int)= 0.97944253 Iteration 36 RMS(Cart)= 0.00003960 RMS(Int)= 0.97944330 Iteration 37 RMS(Cart)= 0.00003280 RMS(Int)= 0.97944391 Iteration 38 RMS(Cart)= 0.00002720 RMS(Int)= 0.97944439 Iteration 39 RMS(Cart)= 0.00002260 RMS(Int)= 0.97944478 Iteration 40 RMS(Cart)= 0.00001880 RMS(Int)= 0.97944509 Iteration 41 RMS(Cart)= 0.00001566 RMS(Int)= 0.97944534 Iteration 42 RMS(Cart)= 0.00001307 RMS(Int)= 0.97944555 Iteration 43 RMS(Cart)= 0.00001091 RMS(Int)= 0.97944571 Iteration 44 RMS(Cart)= 0.00000912 RMS(Int)= 0.97944584 Iteration 45 RMS(Cart)= 0.00000763 RMS(Int)= 0.97944595 Iteration 46 RMS(Cart)= 0.00000639 RMS(Int)= 0.97944603 Iteration 47 RMS(Cart)= 0.00000536 RMS(Int)= 0.97944610 Iteration 48 RMS(Cart)= 0.00000450 RMS(Int)= 0.97944616 Iteration 49 RMS(Cart)= 0.00000378 RMS(Int)= 0.97944621 Iteration 50 RMS(Cart)= 0.00000317 RMS(Int)= 0.97944625 Iteration 51 RMS(Cart)= 0.00000267 RMS(Int)= 0.97944628 Iteration 52 RMS(Cart)= 0.00000224 RMS(Int)= 0.97944630 Iteration 53 RMS(Cart)= 0.00000189 RMS(Int)= 0.97944632 Iteration 54 RMS(Cart)= 0.00000159 RMS(Int)= 0.97944634 Iteration 55 RMS(Cart)= 0.00000134 RMS(Int)= 0.97944636 Iteration 56 RMS(Cart)= 0.00000113 RMS(Int)= 0.97944637 Iteration 57 RMS(Cart)= 0.00000095 RMS(Int)= 0.97944638 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.97944639 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.97944639 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.97944640 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.97944640 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.97944641 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.97944641 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.97944641 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.97944641 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.97944641 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.9256 5.3077 2.3932 2.3821 0.9954 2 2.0749 2.0643 -0.0105 -0.0105 1.0000 3 2.0782 2.0676 -0.0106 -0.0106 1.0000 4 2.8425 2.6751 -0.1613 -0.1674 1.0383 5 2.0749 2.0659 -0.0089 -0.0089 6 2.0782 2.0660 -0.0122 -0.0122 1.0000 7 2.8425 2.6911 -0.1613 -0.1514 0.9390 8 2.5200 2.6634 0.1613 0.1434 0.8893 9 2.0633 2.0633 0.0000 0.0000 10 2.0538 2.0643 0.0105 0.0105 1.0000 11 2.0570 2.0676 0.0106 0.0106 1.0000 12 7.0418 4.9946 -2.0581 -2.0472 0.9947 13 2.5200 2.6969 0.1613 0.1769 1.0972 14 2.0633 2.0633 0.0000 0.0000 15 2.0538 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0659 0.0089 0.0089 17 1.9254 1.8774 -0.0201 -0.0481 2.3935 18 1.9004 1.8494 -0.0189 -0.0510 2.6987 19 1.9199 1.4269 -0.4741 -0.4929 1.0397 20 1.8616 1.8661 0.0857 0.0046 0.0533 21 1.9278 2.1629 0.0996 0.2351 2.3595 22 1.9279 2.1598 0.0977 0.2319 2.3743 23 1.9707 1.9961 -0.0541 0.0253 -0.4687 24 1.9446 1.9799 -0.0296 0.0353 -1.1917 25 1.7453 1.4043 -0.3868 -0.3410 0.8816 26 1.8616 1.9136 0.0857 0.0520 0.6074 27 1.9730 2.0554 0.0751 0.0824 1.0972 28 1.9707 2.0672 0.0782 0.0965 1.2348 29 2.1867 2.1884 0.0000 0.0017 30 2.0198 2.0373 0.0284 0.0175 0.6154 31 2.0766 2.0566 -0.0284 -0.0200 0.7041 32 2.1270 2.1491 -0.0996 0.0221 -0.2214 33 2.1232 2.1480 -0.0977 0.0248 -0.2541 34 0.9977 1.5022 0.4611 0.5046 1.0943 35 2.0329 1.8518 -0.0857 -0.1812 2.1145 36 1.8343 1.8539 0.0456 0.0196 0.4298 37 1.8901 1.8719 0.0051 -0.0182 38 2.1867 2.1932 0.0000 0.0065 39 2.0198 2.0459 0.0284 0.0261 0.9183 40 2.0766 2.0441 -0.0284 -0.0326 1.1464 41 1.0366 1.4468 0.4416 0.4102 0.9288 42 1.7620 1.7462 0.0692 -0.0158 -0.2281 43 1.9281 1.8338 -0.0013 -0.0943 44 2.1270 2.1041 -0.0996 -0.0229 0.2302 45 2.1232 2.1003 -0.0977 -0.0229 0.2346 46 2.0329 2.0240 -0.0857 -0.0090 0.1045 47 -0.0296 -0.1013 -1.0844 -0.0717 0.0661 48 2.0650 2.1112 -1.0325 0.0462 -0.0448 49 -2.1310 -2.1305 2.0844 0.0005 0.0002 50 -2.0669 -2.0925 1.0335 -0.0256 -0.0248 51 0.0276 0.1200 1.0854 0.0924 0.0851 52 2.1149 2.1615 -2.0809 0.0467 -0.0224 53 2.1014 2.0466 -0.0272 -0.0548 2.0118 54 -2.0872 -2.0241 0.0247 0.0632 2.5546 55 0.0000 0.0174 0.0000 0.0174 56 -2.0687 -1.7765 0.2610 0.2922 1.1193 57 1.0590 1.3184 0.2608 0.2594 0.9946 58 0.0609 0.0677 -1.5974 0.0068 -0.0043 59 -3.0946 -3.1205 1.5439 -0.0259 -0.0168 60 2.1161 2.6961 -1.0518 0.5800 -0.5514 61 -1.0394 -0.4921 2.0895 0.5472 0.2619 62 2.0687 1.8322 -0.2610 -0.2365 0.9060 63 -1.0590 -1.3148 -0.2608 -0.2558 0.9809 64 -0.0311 -0.1331 0.0093 -0.1020 65 3.1244 3.0031 -3.1321 -0.1213 0.0387 66 -2.1464 -2.5036 2.6402 -0.3572 -0.1353 67 1.0091 0.6325 -0.5012 -0.3766 0.7513 68 3.1340 -2.6151 -1.5974 -5.7490 3.5989 69 -0.0125 -0.0824 -1.0518 -0.0700 0.0665 70 1.5994 1.8036 0.2346 0.2042 0.8702 71 0.0067 0.5736 1.5439 0.5669 0.3672 72 -3.1397 3.1063 2.0895 6.2460 2.9892 73 -1.5279 -1.2909 0.2344 0.2370 1.0108 74 -0.0378 -0.0016 0.0189 0.0362 1.9143 75 2.0686 2.0907 0.0231 0.0221 0.9556 76 -2.0530 -2.0886 -0.0390 -0.0356 0.9130 77 -2.1056 -2.1555 2.1183 -0.0500 -0.0236 78 0.0008 -0.0632 -1.0191 -0.0640 0.0628 79 2.1624 2.0407 -1.0812 -0.1217 0.1126 80 1.9935 2.1533 -2.0542 0.1598 -0.0778 81 -2.1833 -2.0376 1.0916 0.1457 0.1335 82 -0.0217 0.0663 1.0295 0.0880 0.0855 83 -1.6713 -1.8640 -0.1987 -0.1927 0.9697 84 -3.1340 2.7175 2.6251 5.8515 2.2291 85 0.0125 -0.0605 0.0242 -0.0730 -3.0130 86 1.4560 1.2831 -0.1985 -0.1730 0.8712 87 -0.0067 -0.4187 -0.5163 -0.4120 0.7979 88 3.1397 3.0865 -3.1172 -0.0532 0.0171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8087 1.5481 4.081 estimate D2E/DX2 ! ! R2 R(1,3) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R4 R(1,7) 1.4156 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,5) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R6 R(2,6) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R7 R(2,12) 1.4241 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(7,8) 1.4094 1.3335 1.5042 estimate D2E/DX2 ! ! R9 R(7,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R10 R(8,10) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R11 R(8,11) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R12 R(8,13) 2.643 3.7264 1.5481 estimate D2E/DX2 ! ! R13 R(12,13) 1.4271 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(12,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(13,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(13,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5662 110.3198 108.0189 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.9644 108.8853 106.7206 estimate D2E/DX2 ! ! A3 A(2,1,7) 81.7572 110.0 55.6736 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.9219 106.6601 116.4777 estimate D2E/DX2 ! ! A5 A(3,1,7) 123.9223 110.4543 121.8701 estimate D2E/DX2 ! ! A6 A(4,1,7) 123.7467 110.4583 121.6516 estimate D2E/DX2 ! ! A7 A(1,2,5) 114.3667 112.9151 106.7206 estimate D2E/DX2 ! ! A8 A(1,2,6) 113.4393 111.4155 108.0189 estimate D2E/DX2 ! ! A9 A(1,2,12) 80.4616 100.0 55.6736 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.6417 106.6601 116.4777 estimate D2E/DX2 ! ! A11 A(5,2,12) 117.766 113.0432 121.6516 estimate D2E/DX2 ! ! A12 A(6,2,12) 118.4423 112.9111 121.8701 estimate D2E/DX2 ! ! A13 A(1,7,8) 125.3844 125.2867 125.2867 estimate D2E/DX2 ! ! A14 A(1,7,9) 116.7284 115.7271 118.9816 estimate D2E/DX2 ! ! A15 A(8,7,9) 117.8358 118.9816 115.7271 estimate D2E/DX2 ! ! A16 A(7,8,10) 123.1336 121.8701 110.4543 estimate D2E/DX2 ! ! A17 A(7,8,11) 123.0737 121.6516 110.4583 estimate D2E/DX2 ! ! A18 A(7,8,13) 86.0709 57.1613 110.0 estimate D2E/DX2 ! ! A19 A(10,8,11) 106.0979 116.4777 106.6601 estimate D2E/DX2 ! ! A20 A(10,8,13) 106.2202 105.0979 110.3198 estimate D2E/DX2 ! ! A21 A(11,8,13) 107.2539 108.297 108.8853 estimate D2E/DX2 ! ! A22 A(2,12,13) 125.6618 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(2,12,14) 117.2214 115.7271 118.9816 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.1161 118.9816 115.7271 estimate D2E/DX2 ! ! A25 A(8,13,12) 82.8934 59.3911 110.0 estimate D2E/DX2 ! ! A26 A(8,13,15) 100.0485 100.953 108.8853 estimate D2E/DX2 ! ! A27 A(8,13,16) 105.0679 110.4721 110.3198 estimate D2E/DX2 ! ! A28 A(12,13,15) 120.5566 121.8701 110.4583 estimate D2E/DX2 ! ! A29 A(12,13,16) 120.3384 121.6516 110.4543 estimate D2E/DX2 ! ! A30 A(15,13,16) 115.9645 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -5.8048 -1.6951 -125.9629 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 120.962 118.314 0.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -122.0671 -122.0965 116.7568 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -119.8912 -118.4252 0.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 6.8757 1.5838 125.9629 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 123.8465 121.1733 -117.2803 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 117.2618 120.4014 117.2803 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -115.9713 -119.5895 -116.7568 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 0.9995 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -101.7887 -118.5281 -88.617 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 75.539 60.6753 90.5626 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 3.8805 3.4886 -179.564 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -178.7918 -177.308 -0.3844 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 154.4754 121.2457 0.7141 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -28.1969 -59.5509 179.8937 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 104.9778 118.5281 88.617 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -75.3334 -60.6753 -90.5626 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -7.6245 -1.7806 -0.7141 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 172.0643 179.016 -179.8937 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -143.4478 -122.9797 179.564 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 36.241 57.8169 0.3844 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -149.8316 179.564 -3.4886 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -4.724 -0.7141 -121.2457 estimate D2E/DX2 ! ! D24 D(1,7,8,13) 103.3391 91.6402 118.5281 estimate D2E/DX2 ! ! D25 D(9,7,8,10) 32.8675 0.3844 177.308 estimate D2E/DX2 ! ! D26 D(9,7,8,11) 177.9751 -179.8937 59.5509 estimate D2E/DX2 ! ! D27 D(9,7,8,13) -73.9619 -87.5394 -60.6753 estimate D2E/DX2 ! ! D28 D(7,8,13,12) -0.0928 -2.1653 0.0 estimate D2E/DX2 ! ! D29 D(7,8,13,15) 119.7892 118.5228 121.1733 estimate D2E/DX2 ! ! D30 D(7,8,13,16) -119.6686 -117.6295 -122.0965 estimate D2E/DX2 ! ! D31 D(10,8,13,12) -123.5018 -120.6395 122.0965 estimate D2E/DX2 ! ! D32 D(10,8,13,15) -3.6198 0.0486 -116.7301 estimate D2E/DX2 ! ! D33 D(10,8,13,16) 116.9224 123.8963 0.0 estimate D2E/DX2 ! ! D34 D(11,8,13,12) 123.3736 114.2198 -121.1733 estimate D2E/DX2 ! ! D35 D(11,8,13,15) -116.7445 -125.0921 0.0 estimate D2E/DX2 ! ! D36 D(11,8,13,16) 3.7977 -1.2444 116.7301 estimate D2E/DX2 ! ! D37 D(2,12,13,8) -106.7969 -95.7561 -118.5281 estimate D2E/DX2 ! ! D38 D(2,12,13,15) 155.6997 -179.564 121.2457 estimate D2E/DX2 ! ! D39 D(2,12,13,16) -3.4657 0.7141 3.4886 estimate D2E/DX2 ! ! D40 D(14,12,13,8) 73.514 83.4235 60.6753 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -23.9894 -0.3844 -59.5509 estimate D2E/DX2 ! ! D42 D(14,12,13,16) 176.8452 179.8937 -177.308 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.427534 0.029939 0.295376 2 6 0 -3.370840 -0.719209 -1.464621 3 1 0 -4.990716 0.123173 1.292296 4 1 0 -6.118782 -0.817506 0.328551 5 1 0 -2.375282 -0.737404 -1.013289 6 1 0 -3.559818 -1.666794 -1.976127 7 6 0 -5.542826 1.103430 -0.620163 8 6 0 -5.049610 2.407665 -0.414907 9 1 0 -6.017767 0.882871 -1.578264 10 1 0 -5.515983 3.296968 -0.845010 11 1 0 -4.587939 2.730704 0.522958 12 6 0 -3.792108 0.486914 -2.093708 13 6 0 -3.093981 1.731165 -2.059106 14 1 0 -4.727901 0.456772 -2.655453 15 1 0 -3.242242 2.473794 -2.847642 16 1 0 -2.178839 1.834682 -1.470067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808702 0.000000 3 H 1.092406 3.306690 0.000000 4 H 1.094114 3.282730 1.756763 0.000000 5 H 3.408469 1.093237 3.591212 3.977530 0.000000 6 H 3.395143 1.093284 3.991747 3.546988 1.787163 7 C 1.415588 2.958487 2.218835 2.218508 3.684637 8 C 2.510162 3.701014 2.852528 3.478158 4.171516 9 H 2.141587 3.096094 3.141988 2.556839 4.026435 10 H 3.461471 4.595132 3.862248 4.320822 5.115513 11 H 2.837401 4.163376 2.748332 3.869246 4.391318 12 C 2.931070 1.424061 3.610263 3.603091 2.161864 13 C 3.726020 2.536611 4.173145 4.620178 2.775624 14 H 3.062526 2.154676 3.970527 3.530242 3.107664 15 H 4.541640 3.482033 5.071654 5.403271 3.798455 16 H 4.114354 2.818378 4.297274 5.078610 2.619706 6 7 8 9 10 6 H 0.000000 7 C 3.666756 0.000000 8 C 4.610651 1.409404 0.000000 9 H 3.563790 1.091867 2.148423 0.000000 10 H 5.453892 2.205195 1.092406 2.572414 0.000000 11 H 5.161439 2.206026 1.094114 3.142297 1.747357 12 C 2.169388 2.369903 2.844111 2.318625 3.525251 13 C 3.430746 2.908857 2.643015 3.082099 3.129195 14 H 2.517029 2.285755 2.988230 1.733681 3.459116 15 H 4.243214 3.483137 3.031361 3.441787 3.139753 16 H 3.797833 3.545909 3.111751 3.956642 3.696688 11 12 13 14 15 11 H 0.000000 12 C 3.537638 0.000000 13 C 3.146116 1.427144 0.000000 14 H 3.910582 1.091867 2.156247 0.000000 15 H 3.638386 2.195099 1.093284 2.512468 0.000000 16 H 3.252501 2.192725 1.093237 3.130733 1.853916 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 1.401753 -1.260663 -0.208873 2 6 0 -1.406901 -1.262318 -0.192692 3 1 0 1.725539 -1.367093 -1.246749 4 1 0 1.706238 -2.171816 0.314745 5 1 0 -1.863673 -1.263825 -1.185931 6 1 0 -1.837840 -2.065361 0.411198 7 6 0 1.201761 -0.014636 0.432460 8 6 0 1.312793 1.247801 -0.184260 9 1 0 0.896394 -0.045075 1.480314 10 1 0 1.624538 2.148088 0.350202 11 1 0 1.642547 1.379846 -1.219109 12 6 0 -1.168099 -0.001996 0.425782 13 6 0 -1.330081 1.273128 -0.194347 14 1 0 -0.836894 -0.010954 1.466165 15 1 0 -1.514603 2.165523 0.409684 16 1 0 -1.609606 1.342771 -1.248947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2388315 3.0657921 2.0248073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0520685034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.492906973 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0049 ********************************************************************** 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 -- -11.18702 -11.18572 -11.18263 -11.18130 -11.18057 Alpha occ. eigenvalues -- -11.17206 -1.06955 -1.02816 -0.91177 -0.88724 Alpha occ. eigenvalues -- -0.78074 -0.73302 -0.64548 -0.61696 -0.59762 Alpha occ. eigenvalues -- -0.57645 -0.52704 -0.51634 -0.51304 -0.47094 Alpha occ. eigenvalues -- -0.45856 -0.30038 -0.24226 Alpha virt. eigenvalues -- 0.06272 0.14456 0.25678 0.28133 0.29813 Alpha virt. eigenvalues -- 0.32183 0.33396 0.33798 0.34797 0.35153 Alpha virt. eigenvalues -- 0.36494 0.38420 0.45209 0.51074 0.56210 Alpha virt. eigenvalues -- 0.56372 0.61316 0.83431 0.86765 0.94515 Alpha virt. eigenvalues -- 0.98168 0.99627 1.00180 1.01465 1.02031 Alpha virt. eigenvalues -- 1.03480 1.08505 1.12157 1.13138 1.20332 Alpha virt. eigenvalues -- 1.21323 1.24532 1.24952 1.28377 1.30641 Alpha virt. eigenvalues -- 1.33300 1.34973 1.35613 1.37011 1.37506 Alpha virt. eigenvalues -- 1.42055 1.43451 1.49458 1.59315 1.62605 Alpha virt. eigenvalues -- 1.75393 1.77305 1.95424 1.98026 2.17421 Alpha virt. eigenvalues -- 2.74217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212752 0.049422 0.385863 0.382103 -0.000080 -0.000149 2 C 0.049422 5.250724 -0.000354 0.000156 0.388363 0.383973 3 H 0.385863 -0.000354 0.484829 -0.035486 -0.000024 -0.000001 4 H 0.382103 0.000156 -0.035486 0.483523 -0.000001 -0.000009 5 H -0.000080 0.388363 -0.000024 -0.000001 0.501370 -0.033997 6 H -0.000149 0.383973 -0.000001 -0.000009 -0.033997 0.493541 7 C 0.476763 -0.017982 -0.043169 -0.039762 0.000361 0.000097 8 C -0.080054 -0.003061 0.000265 0.001891 0.000035 -0.000003 9 H -0.041520 0.000526 0.001803 -0.001586 -0.000011 0.000015 10 H 0.001845 -0.000002 0.000006 -0.000043 0.000000 0.000000 11 H 0.000133 0.000040 0.001247 0.000015 -0.000002 0.000000 12 C -0.017789 0.458768 0.000299 0.000104 -0.053278 -0.047072 13 C -0.003421 -0.075413 0.000046 -0.000012 -0.000278 0.002277 14 H 0.000476 -0.040716 -0.000008 0.000009 0.002259 -0.002205 15 H -0.000008 0.001706 0.000000 0.000000 0.000020 -0.000055 16 H 0.000052 0.000635 -0.000002 0.000000 0.001652 -0.000008 7 8 9 10 11 12 1 C 0.476763 -0.080054 -0.041520 0.001845 0.000133 -0.017789 2 C -0.017982 -0.003061 0.000526 -0.000002 0.000040 0.458768 3 H -0.043169 0.000265 0.001803 0.000006 0.001247 0.000299 4 H -0.039762 0.001891 -0.001586 -0.000043 0.000015 0.000104 5 H 0.000361 0.000035 -0.000011 0.000000 -0.000002 -0.053278 6 H 0.000097 -0.000003 0.000015 0.000000 0.000000 -0.047072 7 C 5.382784 0.434990 0.400296 -0.041717 -0.043798 -0.175898 8 C 0.434990 5.244283 -0.042609 0.382449 0.386084 -0.019931 9 H 0.400296 -0.042609 0.465469 -0.001745 0.001847 -0.008013 10 H -0.041717 0.382449 -0.001745 0.484552 -0.036126 0.000122 11 H -0.043798 0.386084 0.001847 -0.036126 0.482633 0.000344 12 C -0.175898 -0.019931 -0.008013 0.000122 0.000344 5.390776 13 C -0.022093 0.074090 0.000525 -0.000801 -0.000850 0.431186 14 H -0.008278 -0.000324 -0.000776 0.000008 -0.000001 0.398062 15 H 0.000172 0.000014 0.000000 0.000026 -0.000016 -0.044620 16 H 0.000380 -0.001256 -0.000004 -0.000008 0.000004 -0.047344 13 14 15 16 1 C -0.003421 0.000476 -0.000008 0.000052 2 C -0.075413 -0.040716 0.001706 0.000635 3 H 0.000046 -0.000008 0.000000 -0.000002 4 H -0.000012 0.000009 0.000000 0.000000 5 H -0.000278 0.002259 0.000020 0.001652 6 H 0.002277 -0.002205 -0.000055 -0.000008 7 C -0.022093 -0.008278 0.000172 0.000380 8 C 0.074090 -0.000324 0.000014 -0.001256 9 H 0.000525 -0.000776 0.000000 -0.000004 10 H -0.000801 0.000008 0.000026 -0.000008 11 H -0.000850 -0.000001 -0.000016 0.000004 12 C 0.431186 0.398062 -0.044620 -0.047344 13 C 5.262083 -0.044451 0.385350 0.388181 14 H -0.044451 0.474664 -0.000913 0.001816 15 H 0.385350 -0.000913 0.465274 -0.022869 16 H 0.388181 0.001816 -0.022869 0.466399 Mulliken charges: 1 1 C -0.366388 2 C -0.396785 3 H 0.204686 4 H 0.209098 5 H 0.193609 6 H 0.203595 7 C -0.303146 8 C -0.376862 9 H 0.225783 10 H 0.211432 11 H 0.208446 12 C -0.265718 13 C -0.396420 14 H 0.220377 15 H 0.215918 16 H 0.212372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047397 2 C 0.000419 7 C -0.077363 8 C 0.043017 12 C -0.045341 13 C 0.031870 Electronic spatial extent (au): = 669.6289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1236 Y= 0.4465 Z= 0.2801 Tot= 0.5414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9435 YY= -37.0115 ZZ= -36.9325 XY= -0.0102 XZ= -0.2286 YZ= -0.2302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6477 YY= 1.2843 ZZ= 1.3633 XY= -0.0102 XZ= -0.2286 YZ= -0.2302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3314 YYY= 2.7199 ZZZ= -0.3032 XYY= 1.7221 XXY= -1.3553 XXZ= -5.6675 XZZ= -0.1006 YZZ= 0.5723 YYZ= 1.8570 XYZ= 0.3634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -518.0616 YYYY= -338.6661 ZZZZ= -93.0610 XXXY= 4.5950 XXXZ= -0.5364 YYYX= -1.8789 YYYZ= -0.0293 ZZZX= -0.1277 ZZZY= -1.1009 XXYY= -115.7272 XXZZ= -91.0795 YYZZ= -73.1316 XXYZ= -0.1841 YYXZ= -2.1660 ZZXY= -0.5540 N-N= 2.170520685034D+02 E-N=-9.715300187757D+02 KE= 2.303697827295D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008448303 0.026411755 -0.010080615 2 6 0.009062624 0.041421107 -0.037427452 3 1 0.005080700 0.011275801 -0.016051375 4 1 0.013386443 0.005977017 -0.022584714 5 1 -0.014457822 0.006018316 0.005591942 6 1 -0.019561110 0.008967111 0.017111755 7 6 -0.030634739 -0.003433922 0.062534369 8 6 0.000858594 -0.006495134 0.004153546 9 1 -0.008643960 0.009125988 0.023942472 10 1 0.008399907 -0.018378463 -0.016653773 11 1 0.001056673 -0.019149244 -0.008408779 12 6 0.064879420 -0.020924840 -0.019655445 13 6 -0.028164252 -0.025240051 0.014748762 14 1 0.025810386 -0.003808854 -0.005069638 15 1 -0.005975425 -0.008303107 0.015092714 16 1 -0.012649135 -0.003463480 -0.007243770 ------------------------------------------------------------------- Cartesian Forces: Max 0.064879420 RMS 0.020895705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068336991 RMS 0.016515744 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00642 0.01750 0.01773 0.01926 0.02633 Eigenvalues --- 0.03151 0.03321 0.04091 0.04536 0.04737 Eigenvalues --- 0.05216 0.05290 0.05710 0.05864 0.07123 Eigenvalues --- 0.07323 0.07565 0.07771 0.08098 0.08370 Eigenvalues --- 0.08492 0.10234 0.10295 0.12273 0.15982 Eigenvalues --- 0.15999 0.17360 0.21944 0.34341 0.34341 Eigenvalues --- 0.34435 0.34436 0.34441 0.34441 0.34536 Eigenvalues --- 0.34536 0.34598 0.34598 0.38574 0.40318 Eigenvalues --- 0.42392 0.431631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 D35 D33 D1 D32 1 0.22916 0.22715 0.22578 0.22379 0.22377 D4 D2 D30 D5 D29 1 0.21919 0.21583 0.21163 0.21124 0.20961 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.61767 0.61767 0.00433 0.04536 2 R2 -0.00272 -0.00272 0.00678 0.01750 3 R3 -0.00275 -0.00275 -0.00102 0.01773 4 R4 -0.05831 -0.05831 -0.00704 0.01926 5 R5 -0.00232 -0.00232 0.00800 0.02633 6 R6 -0.00315 -0.00315 0.01737 0.03151 7 R7 -0.02443 -0.02443 0.01673 0.03321 8 R8 0.02593 0.02593 -0.00119 0.04091 9 R9 0.00000 0.00000 -0.00021 0.00642 10 R10 0.00272 0.00272 -0.00594 0.04737 11 R11 0.00275 0.00275 -0.00515 0.05216 12 R12 -0.53099 -0.53099 0.00162 0.05290 13 R13 0.05712 0.05712 0.00496 0.05710 14 R14 0.00000 0.00000 -0.00196 0.05864 15 R15 0.00315 0.00315 0.01179 0.07123 16 R16 0.00232 0.00232 0.00611 0.07323 17 A1 0.04998 0.04998 0.00602 0.07565 18 A2 0.05711 0.05711 -0.00736 0.07771 19 A3 -0.09377 -0.09377 0.00499 0.08098 20 A4 -0.12452 -0.12452 0.00188 0.08370 21 A5 0.06800 0.06800 0.00034 0.08492 22 A6 0.06589 0.06589 -0.01384 0.10234 23 A7 0.00384 0.00384 -0.02432 0.10295 24 A8 0.00740 0.00740 -0.00423 0.12273 25 A9 -0.10427 -0.10427 0.00030 0.15982 26 A10 0.01337 0.01337 0.00025 0.15999 27 A11 0.02407 0.02407 -0.00136 0.17360 28 A12 0.02773 0.02773 0.01434 0.21944 29 A13 0.00961 0.00961 -0.00047 0.34341 30 A14 0.00016 0.00016 -0.00926 0.34341 31 A15 -0.01053 -0.01053 0.00128 0.34435 32 A16 0.01463 0.01463 -0.00994 0.34436 33 A17 0.02513 0.02513 -0.00127 0.34441 34 A18 0.13947 0.13947 -0.00911 0.34441 35 A19 -0.14358 -0.14358 0.00010 0.34536 36 A20 0.04780 0.04780 -0.00836 0.34536 37 A21 0.01149 0.01149 -0.00955 0.34598 38 A22 0.00984 0.00984 -0.00970 0.34598 39 A23 0.00262 0.00262 -0.01324 0.38574 40 A24 -0.01246 -0.01246 0.00390 0.40318 41 A25 0.10252 0.10252 -0.04404 0.42392 42 A26 0.00939 0.00939 -0.03463 0.43163 43 A27 -0.02023 -0.02023 0.000001000.00000 44 A28 -0.01036 -0.01036 0.000001000.00000 45 A29 -0.01246 -0.01246 0.000001000.00000 46 A30 -0.00967 -0.00967 0.000001000.00000 47 D1 -0.05910 -0.05910 0.000001000.00000 48 D2 -0.03033 -0.03033 0.000001000.00000 49 D3 -0.04166 -0.04166 0.000001000.00000 50 D4 0.03343 0.03343 0.000001000.00000 51 D5 0.06220 0.06220 0.000001000.00000 52 D6 0.05086 0.05086 0.000001000.00000 53 D7 -0.01265 -0.01265 0.000001000.00000 54 D8 0.01612 0.01612 0.000001000.00000 55 D9 0.00478 0.00478 0.000001000.00000 56 D10 0.08507 0.08507 0.000001000.00000 57 D11 0.06513 0.06513 0.000001000.00000 58 D12 0.08624 0.08624 0.000001000.00000 59 D13 0.06630 0.06630 0.000001000.00000 60 D14 0.07662 0.07662 0.000001000.00000 61 D15 0.05668 0.05668 0.000001000.00000 62 D16 -0.06341 -0.06341 0.000001000.00000 63 D17 -0.06408 -0.06408 0.000001000.00000 64 D18 -0.01648 -0.01648 0.000001000.00000 65 D19 -0.01714 -0.01714 0.000001000.00000 66 D20 -0.10787 -0.10787 0.000001000.00000 67 D21 -0.10853 -0.10853 0.000001000.00000 68 D22 0.17881 0.17881 0.000001000.00000 69 D23 -0.08238 -0.08238 0.000001000.00000 70 D24 0.02736 0.02736 0.000001000.00000 71 D25 0.19868 0.19868 0.000001000.00000 72 D26 -0.06251 -0.06251 0.000001000.00000 73 D27 0.04724 0.04724 0.000001000.00000 74 D28 0.00148 0.00148 0.000001000.00000 75 D29 0.00417 0.00417 0.000001000.00000 76 D30 -0.00991 -0.00991 0.000001000.00000 77 D31 -0.06136 -0.06136 0.000001000.00000 78 D32 -0.05868 -0.05868 0.000001000.00000 79 D33 -0.07275 -0.07275 0.000001000.00000 80 D34 0.07498 0.07498 0.000001000.00000 81 D35 0.07767 0.07767 0.000001000.00000 82 D36 0.06359 0.06359 0.000001000.00000 83 D37 -0.04342 -0.04342 0.000001000.00000 84 D38 -0.11420 -0.11420 0.000001000.00000 85 D39 -0.00836 -0.00836 0.000001000.00000 86 D40 -0.04281 -0.04281 0.000001000.00000 87 D41 -0.11358 -0.11358 0.000001000.00000 88 D42 -0.00774 -0.00774 0.000001000.00000 RFO step: Lambda0=4.577134053D-02 Lambda=-3.15520546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.032 Iteration 1 RMS(Cart)= 0.03942284 RMS(Int)= 0.00083740 Iteration 2 RMS(Cart)= 0.00116300 RMS(Int)= 0.00023565 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00023565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30768 0.01761 0.00000 -0.20586 -0.20594 5.10173 R2 2.06435 -0.01165 0.00000 0.00043 0.00043 2.06478 R3 2.06758 -0.01377 0.00000 0.00034 0.00034 2.06792 R4 2.67507 -0.06834 0.00000 0.01745 0.01747 2.69254 R5 2.06592 -0.01096 0.00000 0.00032 0.00032 2.06624 R6 2.06601 -0.01240 0.00000 0.00054 0.00054 2.06655 R7 2.69109 -0.06256 0.00000 0.00603 0.00603 2.69712 R8 2.66339 -0.04152 0.00000 -0.01017 -0.01003 2.65335 R9 2.06333 -0.01909 0.00000 -0.00081 -0.00081 2.06252 R10 2.06435 -0.01199 0.00000 -0.00143 -0.00143 2.06291 R11 2.06758 -0.01242 0.00000 -0.00146 -0.00146 2.06611 R12 4.99457 0.00824 0.00000 0.18346 0.18354 5.17812 R13 2.69691 -0.05484 0.00000 -0.02140 -0.02157 2.67534 R14 2.06333 -0.01941 0.00000 -0.00082 -0.00082 2.06251 R15 2.06601 -0.01572 0.00000 -0.00174 -0.00174 2.06427 R16 2.06592 -0.01482 0.00000 -0.00142 -0.00142 2.06450 A1 1.87738 -0.01907 0.00000 -0.01906 -0.01865 1.85874 A2 1.84943 -0.00158 0.00000 -0.02015 -0.02003 1.82940 A3 1.42693 0.01160 0.00000 0.03385 0.03401 1.46095 A4 1.86614 0.01382 0.00000 0.04401 0.04386 1.91000 A5 2.16285 -0.00620 0.00000 -0.02405 -0.02403 2.13882 A6 2.15979 -0.00517 0.00000 -0.02299 -0.02283 2.13696 A7 1.99608 -0.01983 0.00000 -0.00374 -0.00369 1.99239 A8 1.97989 -0.00452 0.00000 -0.00374 -0.00361 1.97628 A9 1.40432 0.01123 0.00000 0.03744 0.03727 1.44159 A10 1.91361 0.01175 0.00000 -0.00348 -0.00367 1.90994 A11 2.05540 -0.00312 0.00000 -0.00824 -0.00830 2.04711 A12 2.06721 -0.00003 0.00000 -0.00916 -0.00934 2.05787 A13 2.18837 0.01087 0.00000 -0.00303 -0.00301 2.18536 A14 2.03729 -0.00518 0.00000 -0.00017 -0.00019 2.03710 A15 2.05662 -0.00610 0.00000 0.00339 0.00338 2.06000 A16 2.14909 -0.00530 0.00000 -0.00558 -0.00690 2.14219 A17 2.14804 -0.00654 0.00000 -0.00952 -0.01034 2.13770 A18 1.50222 0.01390 0.00000 -0.04531 -0.04552 1.45670 A19 1.85176 0.01419 0.00000 0.05060 0.05057 1.90232 A20 1.85389 -0.00348 0.00000 -0.01718 -0.01760 1.83630 A21 1.87193 -0.01834 0.00000 -0.00595 -0.00663 1.86530 A22 2.19321 0.01289 0.00000 -0.00291 -0.00297 2.19024 A23 2.04590 -0.00608 0.00000 -0.00107 -0.00105 2.04485 A24 2.04406 -0.00676 0.00000 0.00400 0.00402 2.04808 A25 1.44676 0.01629 0.00000 -0.03243 -0.03240 1.41436 A26 1.74618 -0.00005 0.00000 -0.00351 -0.00348 1.74270 A27 1.83378 -0.01607 0.00000 0.00531 0.00532 1.83910 A28 2.10411 -0.00131 0.00000 0.00335 0.00310 2.10721 A29 2.10030 -0.00328 0.00000 0.00392 0.00371 2.10402 A30 2.02396 0.00429 0.00000 0.00356 0.00347 2.02743 D1 -0.10131 0.00559 0.00000 0.02125 0.02131 -0.08000 D2 2.11119 0.00066 0.00000 0.00973 0.00980 2.12099 D3 -2.13047 0.00499 0.00000 0.01464 0.01464 -2.11584 D4 -2.09250 -0.00078 0.00000 -0.01083 -0.01090 -2.10340 D5 0.12000 -0.00571 0.00000 -0.02235 -0.02242 0.09759 D6 2.16153 -0.00139 0.00000 -0.01744 -0.01758 2.14395 D7 2.04661 0.00174 0.00000 0.00498 0.00492 2.05153 D8 -2.02408 -0.00319 0.00000 -0.00654 -0.00659 -2.03067 D9 0.01745 0.00114 0.00000 -0.00164 -0.00175 0.01569 D10 -1.77655 0.02478 0.00000 -0.02477 -0.02502 -1.80157 D11 1.31840 0.01359 0.00000 -0.01972 -0.01992 1.29848 D12 0.06773 0.00919 0.00000 -0.02640 -0.02663 0.04110 D13 -3.12050 -0.00200 0.00000 -0.02135 -0.02153 3.14115 D14 2.69610 0.01919 0.00000 -0.02229 -0.02225 2.67386 D15 -0.49213 0.00799 0.00000 -0.01724 -0.01715 -0.50927 D16 1.83221 -0.02332 0.00000 0.01712 0.01708 1.84929 D17 -1.31482 -0.01207 0.00000 0.01940 0.01938 -1.29543 D18 -0.13307 -0.00640 0.00000 0.00292 0.00299 -0.13008 D19 3.00309 0.00486 0.00000 0.00521 0.00529 3.00838 D20 -2.50364 -0.02266 0.00000 0.03187 0.03175 -2.47189 D21 0.63253 -0.01141 0.00000 0.03416 0.03405 0.66658 D22 -2.61505 -0.01821 0.00000 -0.06462 -0.06444 -2.67949 D23 -0.08245 -0.00881 0.00000 0.02518 0.02495 -0.05750 D24 1.80361 -0.02256 0.00000 -0.01333 -0.01339 1.79021 D25 0.57365 -0.00694 0.00000 -0.06963 -0.06951 0.50414 D26 3.10625 0.00247 0.00000 0.02017 0.01988 3.12613 D27 -1.29088 -0.01128 0.00000 -0.01835 -0.01846 -1.30934 D28 -0.00162 0.00046 0.00000 -0.00040 -0.00045 -0.00207 D29 2.09072 0.00129 0.00000 -0.00114 -0.00101 2.08971 D30 -2.08861 0.00012 0.00000 0.00324 0.00328 -2.08533 D31 -2.15551 0.00218 0.00000 0.02107 0.02056 -2.13495 D32 -0.06318 0.00301 0.00000 0.02032 0.02001 -0.04317 D33 2.04068 0.00184 0.00000 0.02470 0.02430 2.06498 D34 2.15328 -0.00415 0.00000 -0.02597 -0.02583 2.12744 D35 -2.03758 -0.00331 0.00000 -0.02672 -0.02639 -2.06396 D36 0.06628 -0.00449 0.00000 -0.02234 -0.02210 0.04419 D37 -1.86396 0.02240 0.00000 0.01901 0.01900 -1.84495 D38 2.71747 0.01296 0.00000 0.04203 0.04206 2.75953 D39 -0.06049 0.01306 0.00000 0.00666 0.00665 -0.05384 D40 1.28306 0.01115 0.00000 0.01674 0.01672 1.29978 D41 -0.41869 0.00172 0.00000 0.03976 0.03977 -0.37892 D42 3.08653 0.00181 0.00000 0.00439 0.00436 3.09089 Item Value Threshold Converged? Maximum Force 0.068337 0.000450 NO RMS Force 0.016516 0.000300 NO Maximum Displacement 0.119129 0.001800 NO RMS Displacement 0.040031 0.001200 NO Predicted change in Energy= 2.094115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.386245 0.014607 0.269212 2 6 0 -3.409621 -0.702944 -1.423883 3 1 0 -4.927676 0.117890 1.255566 4 1 0 -6.073207 -0.837179 0.274435 5 1 0 -2.416064 -0.725264 -0.967943 6 1 0 -3.599089 -1.653647 -1.930007 7 6 0 -5.538897 1.114112 -0.624057 8 6 0 -5.091068 2.422569 -0.381424 9 1 0 -6.009811 0.903248 -1.585833 10 1 0 -5.555114 3.299387 -0.836995 11 1 0 -4.622351 2.717398 0.561323 12 6 0 -3.796547 0.497859 -2.091277 13 6 0 -3.068001 1.711737 -2.087381 14 1 0 -4.731586 0.476112 -2.653815 15 1 0 -3.217131 2.454861 -2.874009 16 1 0 -2.149761 1.806416 -1.503089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699721 0.000000 3 H 1.092633 3.187116 0.000000 4 H 1.094296 3.161802 1.785222 0.000000 5 H 3.301506 1.093406 3.458771 3.864029 0.000000 6 H 3.288399 1.093571 3.879609 3.412836 1.785220 7 C 1.424831 2.911224 2.213376 2.213665 3.640556 8 C 2.511720 3.699029 2.831604 3.467089 4.172351 9 H 2.149351 3.060566 3.140280 2.548275 3.993602 10 H 3.470157 4.578890 3.859329 4.314497 5.105742 11 H 2.823817 4.136484 2.707885 3.849975 4.365579 12 C 2.886621 1.427253 3.553194 3.544306 2.159547 13 C 3.715917 2.527374 4.144157 4.594172 2.759917 14 H 3.030784 2.156500 3.930653 3.478409 3.105980 15 H 4.532079 3.480180 5.043887 5.376561 3.793151 16 H 4.102007 2.808987 4.263580 5.053871 2.601289 6 7 8 9 10 6 H 0.000000 7 C 3.623376 0.000000 8 C 4.608650 1.404095 0.000000 9 H 3.530971 1.091438 2.145466 0.000000 10 H 5.436292 2.195685 1.091647 2.551272 0.000000 11 H 5.134183 2.194473 1.093340 3.134719 1.778779 12 C 2.166559 2.359721 2.881647 2.306155 3.537562 13 C 3.410665 2.933223 2.740141 3.091836 3.204658 14 H 2.518397 2.275678 3.013583 1.719561 3.456865 15 H 4.232833 3.500070 3.118600 3.444700 3.213848 16 H 3.775559 3.569065 3.207657 3.965166 3.777443 11 12 13 14 15 11 H 0.000000 12 C 3.555924 0.000000 13 C 3.231562 1.415731 0.000000 14 H 3.920766 1.091431 2.148286 0.000000 15 H 3.720897 2.185921 1.092363 2.501502 0.000000 16 H 3.347445 2.184076 1.092486 3.124052 1.854503 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 1.338468 -1.276365 -0.204700 2 6 0 -1.361113 -1.254536 -0.188022 3 1 0 1.641490 -1.378199 -1.249523 4 1 0 1.614400 -2.181841 0.344353 5 1 0 -1.814810 -1.265834 -1.182792 6 1 0 -1.795223 -2.053948 0.418927 7 6 0 1.196434 -0.009770 0.432250 8 6 0 1.374704 1.235063 -0.192324 9 1 0 0.888386 -0.018842 1.479275 10 1 0 1.672443 2.132255 0.353653 11 1 0 1.695468 1.329099 -1.233314 12 6 0 -1.163113 0.018335 0.426507 13 6 0 -1.365172 1.272815 -0.197790 14 1 0 -0.830604 0.023402 1.466042 15 1 0 -1.540859 2.171185 0.398299 16 1 0 -1.651934 1.329469 -1.250446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2481399 3.0861820 2.0369769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4414824820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003512 -0.000227 0.003734 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.496235691 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -V/T= 2.0048 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 0.005804040 0.014220522 -0.015120578 2 6 0.003023588 0.030253453 -0.020527145 3 1 0.001305759 0.007971850 -0.015639935 4 1 0.013292463 0.008208925 -0.017182263 5 1 -0.014596556 0.006055029 0.005393606 6 1 -0.018149607 0.009570430 0.015578943 7 6 -0.027760694 0.019997036 0.057567589 8 6 -0.015506287 -0.022781346 0.007707632 9 1 -0.009322314 0.008702986 0.024453081 10 1 0.011771713 -0.016339016 -0.013678870 11 1 -0.000171544 -0.014787919 -0.009919924 12 6 0.067038103 0.001577739 -0.026804544 13 6 -0.023506832 -0.039173270 0.004070332 14 1 0.025966649 -0.004485519 -0.005554231 15 1 -0.006911459 -0.006162842 0.016186981 16 1 -0.012277021 -0.002828057 -0.006530675 ------------------------------------------------------------------- Cartesian Forces: Max 0.067038103 RMS 0.019983806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066281772 RMS 0.016276296 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 --- -0.05266 0.00643 0.01742 0.01780 0.01920 Eigenvalues --- 0.02561 0.03135 0.03284 0.04047 0.04937 Eigenvalues --- 0.05103 0.05420 0.05445 0.05851 0.07307 Eigenvalues --- 0.07493 0.07630 0.07748 0.08159 0.08379 Eigenvalues --- 0.08597 0.10233 0.10313 0.12292 0.15985 Eigenvalues --- 0.15998 0.17340 0.21948 0.34327 0.34341 Eigenvalues --- 0.34435 0.34436 0.34440 0.34441 0.34519 Eigenvalues --- 0.34536 0.34595 0.34598 0.37312 0.38742 Eigenvalues --- 0.40968 0.429291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 A18 1 0.63075 -0.54097 0.19027 0.17224 0.14103 A19 D38 D41 D21 D20 1 -0.12599 -0.11457 -0.11359 -0.10850 -0.10750 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.63075 0.63075 -0.01111 -0.05266 2 R2 -0.00288 -0.00288 -0.00004 0.00643 3 R3 -0.00292 -0.00292 0.00816 0.01742 4 R4 -0.05633 -0.05633 -0.00097 0.01780 5 R5 -0.00246 -0.00246 -0.00780 0.01920 6 R6 -0.00332 -0.00332 0.01191 0.02561 7 R7 -0.02916 -0.02916 0.02115 0.03135 8 R8 0.02871 0.02871 0.01238 0.03284 9 R9 -0.00017 -0.00017 -0.00116 0.04047 10 R10 0.00266 0.00266 -0.00599 0.04937 11 R11 0.00268 0.00268 -0.00332 0.05103 12 R12 -0.54097 -0.54097 -0.00045 0.05420 13 R13 0.05541 0.05541 -0.00613 0.05445 14 R14 -0.00017 -0.00017 -0.00068 0.05851 15 R15 0.00307 0.00307 0.00292 0.07307 16 R16 0.00222 0.00222 0.00579 0.07493 17 A1 0.03878 0.03878 0.00790 0.07630 18 A2 0.04424 0.04424 0.00268 0.07748 19 A3 -0.10105 -0.10105 -0.00613 0.08159 20 A4 -0.10415 -0.10415 -0.00240 0.08379 21 A5 0.06355 0.06355 -0.00065 0.08597 22 A6 0.06125 0.06125 -0.01279 0.10233 23 A7 0.00436 0.00436 -0.02460 0.10313 24 A8 0.00705 0.00705 -0.00344 0.12292 25 A9 -0.10279 -0.10279 -0.00056 0.15985 26 A10 0.01399 0.01399 -0.00053 0.15998 27 A11 0.02408 0.02408 0.00198 0.17340 28 A12 0.02838 0.02838 0.01532 0.21948 29 A13 0.00893 0.00893 -0.01073 0.34327 30 A14 0.00060 0.00060 -0.00100 0.34341 31 A15 -0.01015 -0.01015 -0.00139 0.34435 32 A16 0.01612 0.01612 -0.00930 0.34436 33 A17 0.02359 0.02359 -0.00022 0.34440 34 A18 0.14103 0.14103 -0.00915 0.34441 35 A19 -0.12599 -0.12599 -0.00963 0.34519 36 A20 0.04196 0.04196 -0.00058 0.34536 37 A21 0.01040 0.01040 -0.01217 0.34595 38 A22 0.00878 0.00878 -0.00357 0.34598 39 A23 0.00330 0.00330 -0.00581 0.37312 40 A24 -0.01208 -0.01208 -0.01041 0.38742 41 A25 0.10463 0.10463 -0.01639 0.40968 42 A26 0.00788 0.00788 -0.05208 0.42929 43 A27 -0.02219 -0.02219 0.000001000.00000 44 A28 -0.00984 -0.00984 0.000001000.00000 45 A29 -0.01057 -0.01057 0.000001000.00000 46 A30 -0.00852 -0.00852 0.000001000.00000 47 D1 -0.05310 -0.05310 0.000001000.00000 48 D2 -0.02377 -0.02377 0.000001000.00000 49 D3 -0.03504 -0.03504 0.000001000.00000 50 D4 0.02747 0.02747 0.000001000.00000 51 D5 0.05680 0.05680 0.000001000.00000 52 D6 0.04553 0.04553 0.000001000.00000 53 D7 -0.01292 -0.01292 0.000001000.00000 54 D8 0.01642 0.01642 0.000001000.00000 55 D9 0.00515 0.00515 0.000001000.00000 56 D10 0.08486 0.08486 0.000001000.00000 57 D11 0.06681 0.06681 0.000001000.00000 58 D12 0.07112 0.07112 0.000001000.00000 59 D13 0.05307 0.05307 0.000001000.00000 60 D14 0.09334 0.09334 0.000001000.00000 61 D15 0.07529 0.07529 0.000001000.00000 62 D16 -0.06432 -0.06432 0.000001000.00000 63 D17 -0.06532 -0.06532 0.000001000.00000 64 D18 -0.01920 -0.01920 0.000001000.00000 65 D19 -0.02020 -0.02020 0.000001000.00000 66 D20 -0.10750 -0.10750 0.000001000.00000 67 D21 -0.10850 -0.10850 0.000001000.00000 68 D22 0.17224 0.17224 0.000001000.00000 69 D23 -0.07029 -0.07029 0.000001000.00000 70 D24 0.03225 0.03225 0.000001000.00000 71 D25 0.19027 0.19027 0.000001000.00000 72 D26 -0.05227 -0.05227 0.000001000.00000 73 D27 0.05028 0.05028 0.000001000.00000 74 D28 0.00311 0.00311 0.000001000.00000 75 D29 0.00392 0.00392 0.000001000.00000 76 D30 -0.01023 -0.01023 0.000001000.00000 77 D31 -0.05025 -0.05025 0.000001000.00000 78 D32 -0.04944 -0.04944 0.000001000.00000 79 D33 -0.06359 -0.06359 0.000001000.00000 80 D34 0.06871 0.06871 0.000001000.00000 81 D35 0.06952 0.06952 0.000001000.00000 82 D36 0.05537 0.05537 0.000001000.00000 83 D37 -0.04366 -0.04366 0.000001000.00000 84 D38 -0.11457 -0.11457 0.000001000.00000 85 D39 -0.00954 -0.00954 0.000001000.00000 86 D40 -0.04268 -0.04268 0.000001000.00000 87 D41 -0.11359 -0.11359 0.000001000.00000 88 D42 -0.00856 -0.00856 0.000001000.00000 RFO step: Lambda0=2.248478944D-03 Lambda=-3.19171394D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.07506284 RMS(Int)= 0.00271969 Iteration 2 RMS(Cart)= 0.00395965 RMS(Int)= 0.00049632 Iteration 3 RMS(Cart)= 0.00001280 RMS(Int)= 0.00049625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10173 0.00768 0.00000 0.20595 0.20566 5.30740 R2 2.06478 -0.01282 0.00000 -0.01539 -0.01539 2.04939 R3 2.06792 -0.01482 0.00000 -0.01771 -0.01771 2.05021 R4 2.69254 -0.05406 0.00000 -0.05379 -0.05367 2.63887 R5 2.06624 -0.01114 0.00000 -0.01310 -0.01310 2.05314 R6 2.06655 -0.01239 0.00000 -0.01458 -0.01458 2.05197 R7 2.69712 -0.04554 0.00000 -0.04236 -0.04244 2.65468 R8 2.65335 -0.05662 0.00000 -0.05095 -0.05093 2.60242 R9 2.06252 -0.01921 0.00000 -0.02182 -0.02182 2.04070 R10 2.06291 -0.01242 0.00000 -0.01385 -0.01385 2.04906 R11 2.06611 -0.01261 0.00000 -0.01406 -0.01406 2.05205 R12 5.17812 0.02017 0.00000 0.03086 0.03115 5.20926 R13 2.67534 -0.06628 0.00000 -0.05972 -0.05978 2.61557 R14 2.06251 -0.01929 0.00000 -0.02184 -0.02184 2.04067 R15 2.06427 -0.01491 0.00000 -0.01621 -0.01621 2.04806 R16 2.06450 -0.01406 0.00000 -0.01539 -0.01539 2.04911 A1 1.85874 -0.01883 0.00000 -0.04448 -0.04461 1.81413 A2 1.82940 -0.00175 0.00000 -0.00929 -0.00931 1.82009 A3 1.46095 0.01554 0.00000 0.04550 0.04540 1.50634 A4 1.91000 0.01123 0.00000 0.00985 0.00937 1.91937 A5 2.13882 -0.00541 0.00000 -0.00733 -0.00669 2.13213 A6 2.13696 -0.00485 0.00000 -0.00073 -0.00081 2.13614 A7 1.99239 -0.02032 0.00000 -0.06452 -0.06521 1.92718 A8 1.97628 -0.00531 0.00000 -0.03290 -0.03361 1.94267 A9 1.44159 0.01494 0.00000 0.04523 0.04529 1.48688 A10 1.90994 0.01196 0.00000 0.03154 0.02938 1.93931 A11 2.04711 -0.00378 0.00000 -0.00032 0.00062 2.04773 A12 2.05787 -0.00107 0.00000 0.00866 0.00926 2.06712 A13 2.18536 0.01186 0.00000 0.00993 0.00961 2.19498 A14 2.03710 -0.00536 0.00000 -0.00312 -0.00354 2.03357 A15 2.06000 -0.00688 0.00000 -0.00866 -0.00910 2.05091 A16 2.14219 -0.00355 0.00000 -0.00570 -0.00641 2.13578 A17 2.13770 -0.00497 0.00000 -0.01102 -0.01004 2.12767 A18 1.45670 0.01189 0.00000 0.08070 0.08120 1.53790 A19 1.90232 0.01127 0.00000 0.00475 0.00406 1.90639 A20 1.83630 -0.00202 0.00000 -0.00871 -0.00927 1.82702 A21 1.86530 -0.01845 0.00000 -0.05323 -0.05335 1.81195 A22 2.19024 0.01407 0.00000 0.01549 0.01505 2.20529 A23 2.04485 -0.00631 0.00000 -0.00451 -0.00489 2.03996 A24 2.04808 -0.00774 0.00000 -0.01084 -0.01122 2.03686 A25 1.41436 0.01239 0.00000 0.07621 0.07663 1.49099 A26 1.74270 0.00150 0.00000 -0.00394 -0.00415 1.73855 A27 1.83910 -0.01635 0.00000 -0.04972 -0.04995 1.78915 A28 2.10721 -0.00061 0.00000 -0.00358 -0.00436 2.10285 A29 2.10402 -0.00252 0.00000 -0.00747 -0.00648 2.09754 A30 2.02743 0.00374 0.00000 0.00363 0.00308 2.03050 D1 -0.08000 0.00440 0.00000 0.01394 0.01343 -0.06657 D2 2.12099 -0.00100 0.00000 -0.02611 -0.02505 2.09594 D3 -2.11584 0.00365 0.00000 -0.00031 0.00019 -2.11565 D4 -2.10340 0.00074 0.00000 0.02654 0.02557 -2.07783 D5 0.09759 -0.00466 0.00000 -0.01351 -0.01291 0.08468 D6 2.14395 0.00000 0.00000 0.01228 0.01232 2.15628 D7 2.05153 0.00205 0.00000 0.01657 0.01554 2.06706 D8 -2.03067 -0.00335 0.00000 -0.02348 -0.02294 -2.05361 D9 0.01569 0.00131 0.00000 0.00231 0.00230 0.01799 D10 -1.80157 0.02355 0.00000 0.13036 0.13058 -1.67099 D11 1.29848 0.01248 0.00000 0.07644 0.07661 1.37509 D12 0.04110 0.01065 0.00000 0.10581 0.10584 0.14694 D13 3.14115 -0.00042 0.00000 0.05188 0.05186 -3.09017 D14 2.67386 0.01607 0.00000 0.11286 0.11295 2.78681 D15 -0.50927 0.00500 0.00000 0.05894 0.05898 -0.45029 D16 1.84929 -0.02239 0.00000 -0.12946 -0.12971 1.71958 D17 -1.29543 -0.01095 0.00000 -0.07487 -0.07501 -1.37044 D18 -0.13008 -0.00671 0.00000 -0.07953 -0.07939 -0.20947 D19 3.00838 0.00472 0.00000 -0.02494 -0.02468 2.98370 D20 -2.47189 -0.02073 0.00000 -0.14261 -0.14286 -2.61474 D21 0.66658 -0.00930 0.00000 -0.08803 -0.08815 0.57843 D22 -2.67949 -0.01919 0.00000 -0.07261 -0.07245 -2.75194 D23 -0.05750 -0.00947 0.00000 -0.10009 -0.10003 -0.15753 D24 1.79021 -0.02419 0.00000 -0.11318 -0.11290 1.67732 D25 0.50414 -0.00803 0.00000 -0.01817 -0.01812 0.48601 D26 3.12613 0.00170 0.00000 -0.04565 -0.04570 3.08042 D27 -1.30934 -0.01302 0.00000 -0.05873 -0.05857 -1.36791 D28 -0.00207 0.00046 0.00000 0.00317 0.00321 0.00114 D29 2.08971 0.00107 0.00000 0.00820 0.00886 2.09857 D30 -2.08533 -0.00017 0.00000 -0.00766 -0.00660 -2.09193 D31 -2.13495 0.00125 0.00000 -0.01072 -0.01128 -2.14623 D32 -0.04317 0.00186 0.00000 -0.00568 -0.00563 -0.04880 D33 2.06498 0.00062 0.00000 -0.02155 -0.02108 2.04390 D34 2.12744 -0.00235 0.00000 0.01183 0.01076 2.13820 D35 -2.06396 -0.00174 0.00000 0.01686 0.01641 -2.04756 D36 0.04419 -0.00298 0.00000 0.00099 0.00095 0.04513 D37 -1.84495 0.02471 0.00000 0.11380 0.11367 -1.73128 D38 2.75953 0.01570 0.00000 0.07379 0.07375 2.83328 D39 -0.05384 0.01284 0.00000 0.09968 0.09970 0.04586 D40 1.29978 0.01325 0.00000 0.05911 0.05904 1.35882 D41 -0.37892 0.00424 0.00000 0.01910 0.01912 -0.35981 D42 3.09089 0.00138 0.00000 0.04499 0.04506 3.13595 Item Value Threshold Converged? Maximum Force 0.066282 0.000450 NO RMS Force 0.016276 0.000300 NO Maximum Displacement 0.318603 0.001800 NO RMS Displacement 0.075441 0.001200 NO Predicted change in Energy=-4.446101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.424100 0.045314 0.290913 2 6 0 -3.368392 -0.696617 -1.473054 3 1 0 -4.925028 0.138930 1.249185 4 1 0 -6.089633 -0.811429 0.301844 5 1 0 -2.412106 -0.707709 -0.957476 6 1 0 -3.573859 -1.656675 -1.936903 7 6 0 -5.628336 1.140552 -0.550968 8 6 0 -5.102795 2.401060 -0.373621 9 1 0 -6.178408 0.953020 -1.461141 10 1 0 -5.546674 3.283353 -0.821143 11 1 0 -4.585791 2.684238 0.538352 12 6 0 -3.709382 0.471834 -2.174411 13 6 0 -3.066702 1.694941 -2.092544 14 1 0 -4.584569 0.424781 -2.805253 15 1 0 -3.211204 2.444538 -2.861837 16 1 0 -2.185188 1.807032 -1.471116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808554 0.000000 3 H 1.084492 3.245279 0.000000 4 H 1.084926 3.250938 1.776779 0.000000 5 H 3.346285 1.086475 3.449772 3.888554 0.000000 6 H 3.359066 1.085856 3.898847 3.472110 1.791504 7 C 1.396432 3.054960 2.176796 2.179522 3.731682 8 C 2.468680 3.716519 2.789683 3.427855 4.152727 9 H 2.112487 3.258471 3.095088 2.495851 4.146894 10 H 3.425870 4.583673 3.815770 4.280554 5.076680 11 H 2.779911 4.118008 2.664387 3.812763 4.297407 12 C 3.033150 1.404797 3.648236 3.666633 2.134287 13 C 3.736236 2.488843 4.128159 4.599250 2.736714 14 H 3.230333 2.124000 4.078736 3.667081 3.068617 15 H 4.537953 3.438064 5.015329 5.375458 3.768529 16 H 4.086434 2.769158 4.205868 5.024382 2.576672 6 7 8 9 10 6 H 0.000000 7 C 3.737134 0.000000 8 C 4.609415 1.377144 0.000000 9 H 3.717597 1.079889 2.106291 0.000000 10 H 5.435144 2.161309 1.084318 2.497827 0.000000 11 H 5.098472 2.157889 1.085899 3.087315 1.769311 12 C 2.146003 2.600987 2.984352 2.614648 3.620996 13 C 3.393341 3.040686 2.756624 3.260649 3.207768 14 H 2.471442 2.585262 3.176015 2.150813 3.610231 15 H 4.219830 3.589293 3.125896 3.604286 3.212859 16 H 3.760669 3.625760 3.173295 4.083533 3.728482 11 12 13 14 15 11 H 0.000000 12 C 3.608587 0.000000 13 C 3.194988 1.384099 0.000000 14 H 4.035448 1.079874 2.103612 0.000000 15 H 3.675355 2.147625 1.083784 2.443102 0.000000 16 H 3.251207 2.144888 1.084345 3.073690 1.842072 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 1.401789 -1.245120 -0.202524 2 6 0 -1.406711 -1.244124 -0.185181 3 1 0 1.656575 -1.340245 -1.252361 4 1 0 1.672424 -2.151892 0.328121 5 1 0 -1.792059 -1.268260 -1.200736 6 1 0 -1.797946 -2.069939 0.401375 7 6 0 1.316204 -0.004196 0.432145 8 6 0 1.372507 1.223352 -0.189531 9 1 0 1.104164 -0.017826 1.490925 10 1 0 1.652981 2.128608 0.337339 11 1 0 1.635241 1.324019 -1.238346 12 6 0 -1.284720 0.013612 0.428556 13 6 0 -1.384027 1.244590 -0.196395 14 1 0 -1.046263 0.021904 1.481740 15 1 0 -1.559512 2.143112 0.383649 16 1 0 -1.615852 1.301826 -1.254121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3491035 2.8739625 1.9643945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3260389988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000180 0.000123 -0.004013 Ang= -0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.531844188 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0037 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 0.003686597 0.006539680 -0.005084308 2 6 0.006506639 0.022358540 -0.017112348 3 1 0.004064883 0.006412282 -0.010432323 4 1 0.008858867 0.003568646 -0.015694520 5 1 -0.011081476 0.003473952 0.006708476 6 1 -0.016014748 0.006229616 0.012812678 7 6 -0.010054720 -0.004984253 0.025923010 8 6 0.000016272 0.003561631 0.008117212 9 1 -0.005552463 0.003553836 0.008255714 10 1 0.007692522 -0.012056363 -0.013736838 11 1 0.002501590 -0.011828370 -0.006229279 12 6 0.026441886 -0.009404261 -0.006166170 13 6 -0.012358793 -0.011921244 0.008657836 14 1 0.008278129 -0.002491628 -0.003635255 15 1 -0.005641844 -0.002802237 0.011048400 16 1 -0.007343342 -0.000209825 -0.003432285 ------------------------------------------------------------------- Cartesian Forces: Max 0.026441886 RMS 0.010345934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030296343 RMS 0.007979975 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04940 0.00589 0.01066 0.01797 0.01856 Eigenvalues --- 0.02368 0.03232 0.04418 0.04777 0.05431 Eigenvalues --- 0.05621 0.05671 0.05898 0.06748 0.07024 Eigenvalues --- 0.07358 0.07786 0.07911 0.07993 0.08150 Eigenvalues --- 0.08301 0.10169 0.11799 0.12421 0.15927 Eigenvalues --- 0.15983 0.17493 0.23574 0.34306 0.34341 Eigenvalues --- 0.34418 0.34436 0.34440 0.34442 0.34512 Eigenvalues --- 0.34536 0.34598 0.35065 0.37487 0.39033 Eigenvalues --- 0.41151 0.451751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 A18 1 0.64038 -0.50923 0.18498 0.15693 0.15036 D20 A19 D21 A25 D10 1 -0.13212 -0.12951 -0.12209 0.11439 0.10796 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.64038 0.64038 -0.00322 -0.04940 2 R2 -0.00570 -0.00570 0.00031 0.00589 3 R3 -0.00619 -0.00619 -0.01457 0.01066 4 R4 -0.06411 -0.06411 -0.00106 0.01797 5 R5 -0.00486 -0.00486 0.00202 0.01856 6 R6 -0.00597 -0.00597 0.00822 0.02368 7 R7 -0.03571 -0.03571 0.00023 0.03232 8 R8 0.01768 0.01768 0.00124 0.04418 9 R9 -0.00436 -0.00436 -0.00771 0.04777 10 R10 -0.00012 -0.00012 -0.00022 0.05431 11 R11 -0.00014 -0.00014 -0.00074 0.05621 12 R12 -0.50923 -0.50923 0.00213 0.05671 13 R13 0.04106 0.04106 -0.00096 0.05898 14 R14 -0.00436 -0.00436 -0.00353 0.06748 15 R15 -0.00019 -0.00019 0.00957 0.07024 16 R16 -0.00084 -0.00084 -0.00281 0.07358 17 A1 0.03307 0.03307 0.00428 0.07786 18 A2 0.04740 0.04740 -0.00383 0.07911 19 A3 -0.08706 -0.08706 -0.00269 0.07993 20 A4 -0.10774 -0.10774 -0.00100 0.08150 21 A5 0.06022 0.06022 0.00254 0.08301 22 A6 0.06075 0.06075 0.00022 0.10169 23 A7 -0.00836 -0.00836 -0.00665 0.11799 24 A8 0.00183 0.00183 -0.00499 0.12421 25 A9 -0.09152 -0.09152 -0.00015 0.15927 26 A10 0.01868 0.01868 -0.00011 0.15983 27 A11 0.02014 0.02014 -0.00081 0.17493 28 A12 0.02832 0.02832 0.00002 0.23574 29 A13 0.00505 0.00505 -0.00646 0.34306 30 A14 0.00182 0.00182 -0.00046 0.34341 31 A15 -0.00906 -0.00906 -0.00642 0.34418 32 A16 0.01149 0.01149 -0.00069 0.34436 33 A17 0.02322 0.02322 -0.00059 0.34440 34 A18 0.15036 0.15036 -0.00140 0.34442 35 A19 -0.12951 -0.12951 -0.00249 0.34512 36 A20 0.04168 0.04168 -0.00039 0.34536 37 A21 0.00172 0.00172 0.00001 0.34598 38 A22 0.00750 0.00750 -0.00223 0.35065 39 A23 0.00384 0.00384 0.00438 0.37487 40 A24 -0.01174 -0.01174 -0.00567 0.39033 41 A25 0.11439 0.11439 0.00574 0.41151 42 A26 0.00734 0.00734 -0.02519 0.45175 43 A27 -0.02978 -0.02978 0.000001000.00000 44 A28 -0.01227 -0.01227 0.000001000.00000 45 A29 -0.01096 -0.01096 0.000001000.00000 46 A30 -0.00875 -0.00875 0.000001000.00000 47 D1 -0.05118 -0.05118 0.000001000.00000 48 D2 -0.03186 -0.03186 0.000001000.00000 49 D3 -0.03754 -0.03754 0.000001000.00000 50 D4 0.03597 0.03597 0.000001000.00000 51 D5 0.05529 0.05529 0.000001000.00000 52 D6 0.04960 0.04960 0.000001000.00000 53 D7 -0.00829 -0.00829 0.000001000.00000 54 D8 0.01103 0.01103 0.000001000.00000 55 D9 0.00534 0.00534 0.000001000.00000 56 D10 0.10796 0.10796 0.000001000.00000 57 D11 0.07962 0.07962 0.000001000.00000 58 D12 0.09765 0.09765 0.000001000.00000 59 D13 0.06931 0.06931 0.000001000.00000 60 D14 0.10126 0.10126 0.000001000.00000 61 D15 0.07292 0.07292 0.000001000.00000 62 D16 -0.08747 -0.08747 0.000001000.00000 63 D17 -0.07743 -0.07743 0.000001000.00000 64 D18 -0.03248 -0.03248 0.000001000.00000 65 D19 -0.02245 -0.02245 0.000001000.00000 66 D20 -0.13212 -0.13212 0.000001000.00000 67 D21 -0.12209 -0.12209 0.000001000.00000 68 D22 0.15693 0.15693 0.000001000.00000 69 D23 -0.09316 -0.09316 0.000001000.00000 70 D24 0.00763 0.00763 0.000001000.00000 71 D25 0.18498 0.18498 0.000001000.00000 72 D26 -0.06511 -0.06511 0.000001000.00000 73 D27 0.03568 0.03568 0.000001000.00000 74 D28 0.00341 0.00341 0.000001000.00000 75 D29 0.00810 0.00810 0.000001000.00000 76 D30 -0.00832 -0.00832 0.000001000.00000 77 D31 -0.05780 -0.05780 0.000001000.00000 78 D32 -0.05311 -0.05311 0.000001000.00000 79 D33 -0.06953 -0.06953 0.000001000.00000 80 D34 0.06835 0.06835 0.000001000.00000 81 D35 0.07304 0.07304 0.000001000.00000 82 D36 0.05662 0.05662 0.000001000.00000 83 D37 -0.02058 -0.02058 0.000001000.00000 84 D38 -0.09574 -0.09574 0.000001000.00000 85 D39 0.01056 0.01056 0.000001000.00000 86 D40 -0.03020 -0.03020 0.000001000.00000 87 D41 -0.10536 -0.10536 0.000001000.00000 88 D42 0.00095 0.00095 0.000001000.00000 RFO step: Lambda0=2.084811162D-04 Lambda=-1.52954382D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06429046 RMS(Int)= 0.00209487 Iteration 2 RMS(Cart)= 0.00242618 RMS(Int)= 0.00096345 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00096344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30740 -0.00967 0.00000 -0.13817 -0.13836 5.16903 R2 2.04939 -0.00679 0.00000 -0.00898 -0.00898 2.04041 R3 2.05021 -0.00841 0.00000 -0.01143 -0.01143 2.03878 R4 2.63887 -0.03030 0.00000 -0.01968 -0.01963 2.61924 R5 2.05314 -0.00661 0.00000 -0.00867 -0.00867 2.04447 R6 2.05197 -0.00795 0.00000 -0.01086 -0.01086 2.04111 R7 2.65468 -0.02807 0.00000 -0.01864 -0.01868 2.63600 R8 2.60242 -0.01642 0.00000 -0.01139 -0.01141 2.59101 R9 2.04070 -0.00475 0.00000 0.00067 0.00067 2.04137 R10 2.04906 -0.00729 0.00000 -0.00947 -0.00947 2.03959 R11 2.05205 -0.00713 0.00000 -0.00882 -0.00882 2.04324 R12 5.20926 -0.00550 0.00000 -0.18592 -0.18573 5.02353 R13 2.61557 -0.02320 0.00000 -0.01814 -0.01812 2.59745 R14 2.04067 -0.00448 0.00000 0.00156 0.00156 2.04222 R15 2.04806 -0.00903 0.00000 -0.01082 -0.01082 2.03723 R16 2.04911 -0.00796 0.00000 -0.00895 -0.00895 2.04016 A1 1.81413 -0.00972 0.00000 -0.03306 -0.03342 1.78071 A2 1.82009 -0.00377 0.00000 -0.04887 -0.04939 1.77070 A3 1.50634 0.00566 0.00000 0.03697 0.03790 1.54424 A4 1.91937 0.00859 0.00000 0.02837 0.02729 1.94666 A5 2.13213 -0.00303 0.00000 -0.00709 -0.00690 2.12523 A6 2.13614 -0.00270 0.00000 -0.00358 -0.00332 2.13282 A7 1.92718 -0.01186 0.00000 -0.06339 -0.06493 1.86225 A8 1.94267 -0.00754 0.00000 -0.08350 -0.08511 1.85756 A9 1.48688 0.00522 0.00000 0.03576 0.03754 1.52442 A10 1.93931 0.00772 0.00000 0.03126 0.02500 1.96431 A11 2.04773 0.00060 0.00000 0.02622 0.02596 2.07370 A12 2.06712 0.00122 0.00000 0.02316 0.02302 2.09014 A13 2.19498 -0.00121 0.00000 -0.02249 -0.02259 2.17239 A14 2.03357 0.00079 0.00000 0.01192 0.01178 2.04535 A15 2.05091 -0.00003 0.00000 0.00818 0.00802 2.05893 A16 2.13578 -0.00199 0.00000 -0.00258 -0.00223 2.13355 A17 2.12767 -0.00267 0.00000 -0.00417 -0.00393 2.12374 A18 1.53790 0.00438 0.00000 0.04331 0.04467 1.58257 A19 1.90639 0.00880 0.00000 0.02588 0.02460 1.93098 A20 1.82702 -0.00463 0.00000 -0.04727 -0.04815 1.77887 A21 1.81195 -0.00953 0.00000 -0.04113 -0.04157 1.77038 A22 2.20529 -0.00073 0.00000 -0.02322 -0.02355 2.18174 A23 2.03996 -0.00024 0.00000 0.00891 0.00876 2.04871 A24 2.03686 0.00071 0.00000 0.01267 0.01251 2.04938 A25 1.49099 0.00578 0.00000 0.04909 0.05032 1.54131 A26 1.73855 -0.00210 0.00000 -0.03420 -0.03509 1.70346 A27 1.78915 -0.00764 0.00000 -0.03054 -0.03118 1.75797 A28 2.10285 0.00002 0.00000 0.00358 0.00393 2.10678 A29 2.09754 -0.00043 0.00000 0.00492 0.00521 2.10275 A30 2.03050 0.00172 0.00000 -0.00287 -0.00377 2.02673 D1 -0.06657 0.00413 0.00000 0.03300 0.03170 -0.03487 D2 2.09594 0.00018 0.00000 -0.03175 -0.02967 2.06627 D3 -2.11565 0.00269 0.00000 -0.00230 -0.00189 -2.11753 D4 -2.07783 0.00000 0.00000 0.03410 0.03198 -2.04585 D5 0.08468 -0.00395 0.00000 -0.03064 -0.02939 0.05529 D6 2.15628 -0.00144 0.00000 -0.00120 -0.00161 2.15467 D7 2.06706 0.00165 0.00000 0.03236 0.03077 2.09784 D8 -2.05361 -0.00231 0.00000 -0.03238 -0.03060 -2.08421 D9 0.01799 0.00020 0.00000 -0.00294 -0.00282 0.01517 D10 -1.67099 0.01089 0.00000 0.08504 0.08487 -1.58612 D11 1.37509 0.00513 0.00000 0.05507 0.05510 1.43019 D12 0.14694 0.00267 0.00000 0.06859 0.06851 0.21545 D13 -3.09017 -0.00310 0.00000 0.03862 0.03874 -3.05143 D14 2.78681 0.01202 0.00000 0.11985 0.11967 2.90648 D15 -0.45029 0.00626 0.00000 0.08988 0.08989 -0.36040 D16 1.71958 -0.01019 0.00000 -0.09205 -0.09168 1.62790 D17 -1.37044 -0.00416 0.00000 -0.05291 -0.05278 -1.42322 D18 -0.20947 0.00044 0.00000 -0.04172 -0.04103 -0.25050 D19 2.98370 0.00646 0.00000 -0.00257 -0.00213 2.98157 D20 -2.61474 -0.01578 0.00000 -0.16505 -0.16545 -2.78019 D21 0.57843 -0.00976 0.00000 -0.12590 -0.12655 0.45187 D22 -2.75194 -0.01367 0.00000 -0.10920 -0.10883 -2.86077 D23 -0.15753 -0.00182 0.00000 -0.05879 -0.05870 -0.21623 D24 1.67732 -0.01069 0.00000 -0.08057 -0.08011 1.59720 D25 0.48601 -0.00789 0.00000 -0.07912 -0.07901 0.40700 D26 3.08042 0.00396 0.00000 -0.02872 -0.02889 3.05154 D27 -1.36791 -0.00491 0.00000 -0.05050 -0.05030 -1.41821 D28 0.00114 0.00019 0.00000 0.00271 0.00274 0.00388 D29 2.09857 0.00106 0.00000 0.01348 0.01304 2.11160 D30 -2.09193 -0.00031 0.00000 -0.01155 -0.01119 -2.10312 D31 -2.14623 0.00159 0.00000 -0.00101 -0.00043 -2.14665 D32 -0.04880 0.00246 0.00000 0.00975 0.00987 -0.03893 D33 2.04390 0.00110 0.00000 -0.01528 -0.01436 2.02954 D34 2.13820 -0.00251 0.00000 0.00528 0.00484 2.14304 D35 -2.04756 -0.00164 0.00000 0.01604 0.01513 -2.03242 D36 0.04513 -0.00301 0.00000 -0.00899 -0.00909 0.03604 D37 -1.73128 0.01071 0.00000 0.08595 0.08561 -1.64567 D38 2.83328 0.00978 0.00000 0.09698 0.09661 2.92989 D39 0.04586 0.00518 0.00000 0.07915 0.07925 0.12511 D40 1.35882 0.00466 0.00000 0.04677 0.04660 1.40542 D41 -0.35981 0.00373 0.00000 0.05780 0.05760 -0.30220 D42 3.13595 -0.00087 0.00000 0.03996 0.04024 -3.10699 Item Value Threshold Converged? Maximum Force 0.030296 0.000450 NO RMS Force 0.007980 0.000300 NO Maximum Displacement 0.175620 0.001800 NO RMS Displacement 0.064694 0.001200 NO Predicted change in Energy=-2.078609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.389285 0.046082 0.259217 2 6 0 -3.387532 -0.666813 -1.463229 3 1 0 -4.857597 0.144090 1.193850 4 1 0 -6.007905 -0.837725 0.246298 5 1 0 -2.470928 -0.674371 -0.888547 6 1 0 -3.645715 -1.644062 -1.843969 7 6 0 -5.647201 1.140112 -0.551767 8 6 0 -5.069971 2.374107 -0.396892 9 1 0 -6.257981 0.972752 -1.426907 10 1 0 -5.467963 3.259337 -0.868983 11 1 0 -4.515784 2.633965 0.494409 12 6 0 -3.707553 0.471329 -2.203502 13 6 0 -3.108285 1.699906 -2.059421 14 1 0 -4.543081 0.402049 -2.885413 15 1 0 -3.265634 2.478123 -2.788687 16 1 0 -2.249752 1.818280 -1.415633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735334 0.000000 3 H 1.079739 3.143044 0.000000 4 H 1.078875 3.133377 1.784664 0.000000 5 H 3.217642 1.081887 3.271459 3.718167 0.000000 6 H 3.212478 1.080110 3.727532 3.255663 1.798126 7 C 1.386044 3.033454 2.159331 2.163066 3.673483 8 C 2.439702 3.635226 2.747461 3.407239 4.036083 9 H 2.111011 3.305899 3.084821 2.477898 4.164687 10 H 3.406470 4.482853 3.785841 4.280339 4.945367 11 H 2.741434 4.000054 2.608741 3.786900 4.127843 12 C 3.012315 1.394914 3.601623 3.606489 2.137984 13 C 3.648860 2.456579 4.008045 4.490402 2.722932 14 H 3.275893 2.121406 4.099494 3.672923 3.072453 15 H 4.440094 3.415014 4.882894 5.265552 3.765674 16 H 3.975233 2.733587 4.051317 4.892862 2.557352 6 7 8 9 10 6 H 0.000000 7 C 3.664336 0.000000 8 C 4.502024 1.371104 0.000000 9 H 3.720966 1.080246 2.106204 0.000000 10 H 5.321138 2.150318 1.079305 2.482716 0.000000 11 H 4.952429 2.146202 1.081234 3.079989 1.776674 12 C 2.146617 2.633958 2.956448 2.712786 3.557102 13 C 3.393726 3.005409 2.658337 3.293844 3.068721 14 H 2.465044 2.685093 3.218596 2.322461 3.617387 15 H 4.246100 3.530715 2.997855 3.615899 3.024204 16 H 3.757659 3.570551 3.049657 4.096455 3.568242 11 12 13 14 15 11 H 0.000000 12 C 3.550909 0.000000 13 C 3.061955 1.374512 0.000000 14 H 4.050356 1.080698 2.103647 0.000000 15 H 3.516515 2.136576 1.078058 2.439530 0.000000 16 H 3.073842 2.135462 1.079608 3.070068 1.831033 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 1.360935 -1.231148 -0.204985 2 6 0 -1.374341 -1.224945 -0.188181 3 1 0 1.579268 -1.311596 -1.259354 4 1 0 1.576287 -2.151375 0.315380 5 1 0 -1.691665 -1.266608 -1.221646 6 1 0 -1.678376 -2.095767 0.373840 7 6 0 1.330890 -0.006041 0.442570 8 6 0 1.326442 1.208285 -0.194075 9 1 0 1.189721 -0.017115 1.513496 10 1 0 1.556386 2.128916 0.320186 11 1 0 1.543583 1.296883 -1.249569 12 6 0 -1.302970 0.016616 0.443655 13 6 0 -1.331791 1.231242 -0.199102 14 1 0 -1.132406 0.022179 1.510793 15 1 0 -1.467557 2.145060 0.356517 16 1 0 -1.530223 1.285371 -1.258937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4009269 2.9785704 2.0323547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4365329104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 0.000051 0.000169 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.553226101 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0031 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 0.003517438 0.001909061 -0.007072356 2 6 -0.000241635 0.015976447 -0.012148831 3 1 0.004510833 0.004763519 -0.007435796 4 1 0.004984852 0.001973263 -0.011482803 5 1 -0.008538781 0.004051580 0.005247517 6 1 -0.011926059 0.005163656 0.008173941 7 6 -0.009149925 -0.007638907 0.021464303 8 6 0.005848223 0.008597012 0.001048319 9 1 -0.002092685 0.002517981 0.006454596 10 1 0.004232283 -0.008623412 -0.010549578 11 1 0.002745094 -0.009457566 -0.004188404 12 6 0.021174170 -0.016172305 -0.003110984 13 6 -0.012785549 0.000101170 0.009067984 14 1 0.006585259 -0.001324421 -0.000547052 15 1 -0.003897404 -0.001574379 0.006176556 16 1 -0.004966115 -0.000262699 -0.001097412 ------------------------------------------------------------------- Cartesian Forces: Max 0.021464303 RMS 0.008235283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022901064 RMS 0.005864378 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 --- -0.07789 0.00581 0.00854 0.01791 0.01864 Eigenvalues --- 0.02248 0.03368 0.04536 0.05074 0.05583 Eigenvalues --- 0.05664 0.05853 0.06099 0.06821 0.07396 Eigenvalues --- 0.07683 0.07750 0.07849 0.08048 0.08180 Eigenvalues --- 0.08412 0.09912 0.11881 0.12648 0.15870 Eigenvalues --- 0.15940 0.17536 0.23724 0.34335 0.34342 Eigenvalues --- 0.34425 0.34438 0.34439 0.34446 0.34530 Eigenvalues --- 0.34536 0.34598 0.35065 0.38471 0.39293 Eigenvalues --- 0.41232 0.452811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 R4 1 0.61147 -0.59342 0.14325 0.13680 -0.13651 R7 A18 D41 R13 D38 1 -0.13078 0.12372 -0.12227 0.12204 -0.12182 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.60289 0.61147 0.00209 -0.07789 2 R2 -0.00725 0.00723 0.00122 0.00581 3 R3 -0.00819 0.00713 -0.03173 0.00854 4 R4 -0.06604 -0.13651 0.00043 0.01791 5 R5 -0.00637 0.00032 0.00209 0.01864 6 R6 -0.00787 -0.00096 -0.00374 0.02248 7 R7 -0.03907 -0.13078 0.00078 0.03368 8 R8 0.01594 0.11359 -0.00088 0.04536 9 R9 -0.00411 -0.00292 -0.01544 0.05074 10 R10 -0.00186 0.00717 0.00117 0.05583 11 R11 -0.00176 0.00509 0.00021 0.05664 12 R12 -0.53505 -0.59342 0.00183 0.05853 13 R13 0.03659 0.12204 -0.00126 0.06099 14 R14 -0.00395 -0.00505 -0.00709 0.06821 15 R15 -0.00217 -0.00107 0.00794 0.07396 16 R16 -0.00246 -0.00226 0.01104 0.07683 17 A1 0.02811 0.01758 -0.00025 0.07750 18 A2 0.04098 0.03197 -0.00259 0.07849 19 A3 -0.07798 -0.10962 -0.00353 0.08048 20 A4 -0.10333 -0.03036 0.00171 0.08180 21 A5 0.05710 0.02695 -0.00307 0.08412 22 A6 0.05691 0.03309 -0.00135 0.09912 23 A7 -0.01976 0.00780 -0.00941 0.11881 24 A8 -0.01171 0.01845 -0.00500 0.12648 25 A9 -0.08233 -0.11513 -0.00019 0.15870 26 A10 0.01945 0.00431 -0.00021 0.15940 27 A11 0.02016 0.02226 -0.00099 0.17536 28 A12 0.02689 0.02637 0.00262 0.23724 29 A13 -0.00377 0.00952 -0.00577 0.34335 30 A14 0.00589 -0.00489 -0.00127 0.34342 31 A15 -0.00555 -0.00526 -0.00729 0.34425 32 A16 0.01401 -0.01400 -0.00180 0.34438 33 A17 0.02497 -0.01780 -0.00059 0.34439 34 A18 0.15668 0.12372 -0.00340 0.34446 35 A19 -0.12481 -0.03479 -0.00398 0.34530 36 A20 0.03217 0.00714 -0.00047 0.34536 37 A21 -0.00274 0.00832 -0.00005 0.34598 38 A22 0.00084 0.00725 -0.00507 0.35065 39 A23 0.00627 -0.00195 0.00497 0.38471 40 A24 -0.00835 -0.00532 -0.01524 0.39293 41 A25 0.12155 0.11788 0.01107 0.41232 42 A26 -0.00090 -0.00364 -0.02889 0.45281 43 A27 -0.03437 -0.00341 0.000001000.00000 44 A28 -0.01027 -0.01686 0.000001000.00000 45 A29 -0.00861 -0.02062 0.000001000.00000 46 A30 -0.01000 0.00026 0.000001000.00000 47 D1 -0.04516 -0.01725 0.000001000.00000 48 D2 -0.03882 0.00142 0.000001000.00000 49 D3 -0.03787 -0.00492 0.000001000.00000 50 D4 0.04300 -0.00096 0.000001000.00000 51 D5 0.04934 0.01771 0.000001000.00000 52 D6 0.05029 0.01137 0.000001000.00000 53 D7 -0.00193 -0.01351 0.000001000.00000 54 D8 0.00441 0.00515 0.000001000.00000 55 D9 0.00536 -0.00118 0.000001000.00000 56 D10 0.12291 0.07055 0.000001000.00000 57 D11 0.08975 0.06411 0.000001000.00000 58 D12 0.11377 0.02547 0.000001000.00000 59 D13 0.08061 0.01903 0.000001000.00000 60 D14 0.11766 0.09892 0.000001000.00000 61 D15 0.08450 0.09249 0.000001000.00000 62 D16 -0.10465 -0.06656 0.000001000.00000 63 D17 -0.08755 -0.06595 0.000001000.00000 64 D18 -0.03820 -0.01357 0.000001000.00000 65 D19 -0.02110 -0.01296 0.000001000.00000 66 D20 -0.16284 -0.10903 0.000001000.00000 67 D21 -0.14574 -0.10842 0.000001000.00000 68 D22 0.13882 0.13680 0.000001000.00000 69 D23 -0.10564 -0.03625 0.000001000.00000 70 D24 -0.00470 0.04971 0.000001000.00000 71 D25 0.17147 0.14325 0.000001000.00000 72 D26 -0.07299 -0.02980 0.000001000.00000 73 D27 0.02794 0.05616 0.000001000.00000 74 D28 0.00337 0.00206 0.000001000.00000 75 D29 0.00971 0.00111 0.000001000.00000 76 D30 -0.00980 -0.00053 0.000001000.00000 77 D31 -0.05676 -0.01674 0.000001000.00000 78 D32 -0.05042 -0.01769 0.000001000.00000 79 D33 -0.06993 -0.01933 0.000001000.00000 80 D34 0.06749 0.01554 0.000001000.00000 81 D35 0.07382 0.01459 0.000001000.00000 82 D36 0.05432 0.01295 0.000001000.00000 83 D37 -0.00657 -0.05674 0.000001000.00000 84 D38 -0.07737 -0.12182 0.000001000.00000 85 D39 0.02493 0.00754 0.000001000.00000 86 D40 -0.02299 -0.05718 0.000001000.00000 87 D41 -0.09379 -0.12227 0.000001000.00000 88 D42 0.00851 0.00709 0.000001000.00000 RFO step: Lambda0=5.585984867D-05 Lambda=-3.34751653D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.06042246 RMS(Int)= 0.00147522 Iteration 2 RMS(Cart)= 0.00181813 RMS(Int)= 0.00066340 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00066340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16903 -0.01067 0.00000 -0.18260 -0.18258 4.98646 R2 2.04041 -0.00378 0.00000 -0.00598 -0.00598 2.03443 R3 2.03878 -0.00434 0.00000 -0.00624 -0.00624 2.03254 R4 2.61924 -0.02056 0.00000 -0.01517 -0.01518 2.60406 R5 2.04447 -0.00448 0.00000 -0.00819 -0.00819 2.03628 R6 2.04111 -0.00470 0.00000 -0.00761 -0.00761 2.03350 R7 2.63600 -0.02290 0.00000 -0.02616 -0.02614 2.60986 R8 2.59101 -0.00507 0.00000 -0.00167 -0.00175 2.58926 R9 2.04137 -0.00444 0.00000 -0.00578 -0.00578 2.03559 R10 2.03959 -0.00402 0.00000 -0.00604 -0.00604 2.03355 R11 2.04324 -0.00432 0.00000 -0.00690 -0.00690 2.03633 R12 5.02353 -0.00897 0.00000 -0.15884 -0.15887 4.86466 R13 2.59745 -0.00896 0.00000 -0.00579 -0.00572 2.59173 R14 2.04222 -0.00466 0.00000 -0.00645 -0.00645 2.03578 R15 2.03723 -0.00475 0.00000 -0.00549 -0.00549 2.03174 R16 2.04016 -0.00463 0.00000 -0.00601 -0.00601 2.03416 A1 1.78071 -0.00852 0.00000 -0.05064 -0.05070 1.73001 A2 1.77070 -0.00224 0.00000 -0.03213 -0.03221 1.73849 A3 1.54424 0.00439 0.00000 0.04329 0.04346 1.58770 A4 1.94666 0.00635 0.00000 0.03133 0.03018 1.97684 A5 2.12523 -0.00216 0.00000 -0.01057 -0.01000 2.11522 A6 2.13282 -0.00196 0.00000 -0.00701 -0.00676 2.12606 A7 1.86225 -0.01062 0.00000 -0.07281 -0.07352 1.78873 A8 1.85756 -0.00538 0.00000 -0.05849 -0.05939 1.79817 A9 1.52442 0.00516 0.00000 0.04554 0.04619 1.57060 A10 1.96431 0.00555 0.00000 0.03164 0.02758 1.99189 A11 2.07370 0.00017 0.00000 0.00931 0.00974 2.08343 A12 2.09014 0.00025 0.00000 0.00764 0.00802 2.09816 A13 2.17239 0.00133 0.00000 -0.00401 -0.00425 2.16814 A14 2.04535 -0.00057 0.00000 0.00169 0.00133 2.04668 A15 2.05893 -0.00128 0.00000 -0.00259 -0.00292 2.05601 A16 2.13355 -0.00181 0.00000 -0.00572 -0.00551 2.12804 A17 2.12374 -0.00208 0.00000 -0.00871 -0.00835 2.11539 A18 1.58257 0.00409 0.00000 0.03650 0.03662 1.61919 A19 1.93098 0.00681 0.00000 0.03364 0.03243 1.96341 A20 1.77887 -0.00304 0.00000 -0.03271 -0.03274 1.74613 A21 1.77038 -0.00842 0.00000 -0.05217 -0.05231 1.71807 A22 2.18174 0.00171 0.00000 -0.00433 -0.00483 2.17691 A23 2.04871 -0.00142 0.00000 -0.00162 -0.00202 2.04670 A24 2.04938 -0.00068 0.00000 0.00181 0.00143 2.05080 A25 1.54131 0.00546 0.00000 0.04480 0.04498 1.58629 A26 1.70346 -0.00111 0.00000 -0.01731 -0.01751 1.68595 A27 1.75797 -0.00707 0.00000 -0.04315 -0.04341 1.71455 A28 2.10678 0.00003 0.00000 0.00303 0.00312 2.10990 A29 2.10275 -0.00059 0.00000 -0.00068 -0.00015 2.10260 A30 2.02673 0.00137 0.00000 0.00240 0.00166 2.02839 D1 -0.03487 0.00262 0.00000 0.01875 0.01791 -0.01696 D2 2.06627 0.00078 0.00000 -0.01253 -0.01068 2.05559 D3 -2.11753 0.00203 0.00000 0.00288 0.00350 -2.11403 D4 -2.04585 -0.00069 0.00000 0.01220 0.01038 -2.03547 D5 0.05529 -0.00253 0.00000 -0.01908 -0.01822 0.03707 D6 2.15467 -0.00128 0.00000 -0.00367 -0.00403 2.15064 D7 2.09784 0.00055 0.00000 0.01286 0.01148 2.10932 D8 -2.08421 -0.00129 0.00000 -0.01842 -0.01711 -2.10132 D9 0.01517 -0.00004 0.00000 -0.00301 -0.00293 0.01224 D10 -1.58612 0.00916 0.00000 0.07698 0.07699 -1.50913 D11 1.43019 0.00410 0.00000 0.02993 0.02988 1.46007 D12 0.21545 0.00159 0.00000 0.04313 0.04309 0.25854 D13 -3.05143 -0.00347 0.00000 -0.00392 -0.00402 -3.05545 D14 2.90648 0.00923 0.00000 0.08824 0.08835 2.99482 D15 -0.36040 0.00417 0.00000 0.04119 0.04123 -0.31917 D16 1.62790 -0.00894 0.00000 -0.08446 -0.08429 1.54360 D17 -1.42322 -0.00362 0.00000 -0.02890 -0.02881 -1.45203 D18 -0.25050 0.00034 0.00000 -0.02764 -0.02731 -0.27781 D19 2.98157 0.00565 0.00000 0.02792 0.02818 3.00975 D20 -2.78019 -0.01212 0.00000 -0.12464 -0.12480 -2.90499 D21 0.45187 -0.00681 0.00000 -0.06908 -0.06931 0.38256 D22 -2.86077 -0.01035 0.00000 -0.09652 -0.09659 -2.95737 D23 -0.21623 -0.00136 0.00000 -0.04028 -0.04021 -0.25645 D24 1.59720 -0.00908 0.00000 -0.08031 -0.08037 1.51683 D25 0.40700 -0.00530 0.00000 -0.04942 -0.04953 0.35747 D26 3.05154 0.00369 0.00000 0.00682 0.00685 3.05839 D27 -1.41821 -0.00403 0.00000 -0.03321 -0.03331 -1.45152 D28 0.00388 0.00000 0.00000 0.00140 0.00129 0.00517 D29 2.11160 0.00073 0.00000 0.00985 0.00962 2.12123 D30 -2.10312 0.00005 0.00000 -0.00361 -0.00314 -2.10626 D31 -2.14665 0.00127 0.00000 0.00281 0.00310 -2.14355 D32 -0.03893 0.00200 0.00000 0.01126 0.01143 -0.02750 D33 2.02954 0.00131 0.00000 -0.00220 -0.00134 2.02820 D34 2.14304 -0.00234 0.00000 -0.00600 -0.00665 2.13639 D35 -2.03242 -0.00161 0.00000 0.00245 0.00168 -2.03074 D36 0.03604 -0.00229 0.00000 -0.01101 -0.01109 0.02495 D37 -1.64567 0.00905 0.00000 0.08482 0.08498 -1.56069 D38 2.92989 0.00709 0.00000 0.07814 0.07814 3.00803 D39 0.12511 0.00401 0.00000 0.06118 0.06126 0.18637 D40 1.40542 0.00370 0.00000 0.02908 0.02921 1.43463 D41 -0.30220 0.00174 0.00000 0.02240 0.02237 -0.27984 D42 -3.10699 -0.00134 0.00000 0.00544 0.00549 -3.10150 Item Value Threshold Converged? Maximum Force 0.022901 0.000450 NO RMS Force 0.005864 0.000300 NO Maximum Displacement 0.161360 0.001800 NO RMS Displacement 0.060565 0.001200 NO Predicted change in Energy=-1.593562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.350817 0.036230 0.222352 2 6 0 -3.420740 -0.642397 -1.444114 3 1 0 -4.772209 0.127370 1.125633 4 1 0 -5.943107 -0.860834 0.185930 5 1 0 -2.551252 -0.638341 -0.807643 6 1 0 -3.719140 -1.621929 -1.774915 7 6 0 -5.656252 1.140010 -0.543997 8 6 0 -5.042410 2.358623 -0.419212 9 1 0 -6.306217 0.989119 -1.389636 10 1 0 -5.416604 3.237700 -0.914404 11 1 0 -4.442085 2.595562 0.443721 12 6 0 -3.699018 0.467227 -2.217856 13 6 0 -3.144779 1.707956 -2.032429 14 1 0 -4.500914 0.382293 -2.932206 15 1 0 -3.310057 2.498039 -2.742641 16 1 0 -2.316566 1.840534 -1.357756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638719 0.000000 3 H 1.076573 3.003766 0.000000 4 H 1.075573 3.011161 1.797384 0.000000 5 H 3.058349 1.077553 3.042453 3.541379 0.000000 6 H 3.066094 1.076083 3.547136 3.061078 1.807490 7 C 1.378010 2.997448 2.143510 2.149059 3.587905 8 C 2.429039 3.561792 2.727279 3.397404 3.916445 9 H 2.102212 3.315236 3.069588 2.456946 4.133655 10 H 3.397934 4.395364 3.775070 4.276204 4.821342 11 H 2.724882 3.884771 2.581852 3.777062 3.949594 12 C 2.978055 1.381079 3.527912 3.546528 2.127991 13 C 3.570057 2.438530 3.888462 4.398913 2.712469 14 H 3.285320 2.105038 4.074879 3.653499 3.058863 15 H 4.360779 3.400112 4.766709 5.176052 3.762563 16 H 3.867678 2.718751 3.890030 4.778300 2.550004 6 7 8 9 10 6 H 0.000000 7 C 3.591081 0.000000 8 C 4.408375 1.370180 0.000000 9 H 3.695805 1.077186 2.101065 0.000000 10 H 5.218990 2.143581 1.076110 2.464422 0.000000 11 H 4.819982 2.137386 1.077582 3.068688 1.790679 12 C 2.135690 2.661804 2.935508 2.784925 3.510643 13 C 3.388855 2.974136 2.574265 3.305238 2.958257 14 H 2.442826 2.759072 3.242566 2.450893 3.614327 15 H 4.251821 3.490403 2.901518 3.617242 2.885670 16 H 3.758974 3.508053 2.929080 4.079613 3.429121 11 12 13 14 15 11 H 0.000000 12 C 3.487973 0.000000 13 C 2.932945 1.371486 0.000000 14 H 4.037189 1.077287 2.099067 0.000000 15 H 3.382884 2.133282 1.075151 2.435253 0.000000 16 H 2.886731 2.130005 1.076429 3.062146 1.826813 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 1.309715 -1.225267 -0.204241 2 6 0 -1.328922 -1.212810 -0.187603 3 1 0 1.473369 -1.296972 -1.265884 4 1 0 1.488160 -2.149314 0.316483 5 1 0 -1.568767 -1.264074 -1.236872 6 1 0 -1.572234 -2.104583 0.363301 7 6 0 1.342833 -0.008878 0.442451 8 6 0 1.287767 1.203648 -0.193271 9 1 0 1.252105 -0.017983 1.515770 10 1 0 1.482443 2.126880 0.324181 11 1 0 1.448267 1.284738 -1.255743 12 6 0 -1.318867 0.014420 0.445790 13 6 0 -1.286403 1.225330 -0.197341 14 1 0 -1.198548 0.016330 1.516334 15 1 0 -1.403070 2.143848 0.349160 16 1 0 -1.438458 1.282480 -1.261442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4323265 3.1028083 2.0981096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5304255785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000512 0.000172 0.000141 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723835. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.569186310 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0026 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 0.005829828 -0.001208791 -0.007468807 2 6 -0.003094230 0.008852502 -0.003847479 3 1 0.003631590 0.002775037 -0.004648542 4 1 0.002885387 0.001119766 -0.007573569 5 1 -0.005588904 0.002554597 0.004376719 6 1 -0.008214488 0.003257165 0.005425225 7 6 -0.007218805 -0.004974351 0.015922562 8 6 0.009654162 0.006065292 -0.003870962 9 1 -0.002810779 0.001843367 0.003867484 10 1 0.002211633 -0.005755237 -0.007062565 11 1 0.002131231 -0.006162349 -0.002397915 12 6 0.015442305 -0.011162900 -0.004115693 13 6 -0.013933511 0.004769801 0.010410243 14 1 0.004031113 -0.000799785 -0.002044365 15 1 -0.002304566 -0.001105838 0.003282949 16 1 -0.002651965 -0.000068278 -0.000255284 ------------------------------------------------------------------- Cartesian Forces: Max 0.015922562 RMS 0.006218903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011282802 RMS 0.004106710 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 --- -0.07769 0.00578 0.00762 0.01763 0.01877 Eigenvalues --- 0.02281 0.03457 0.04665 0.05294 0.05549 Eigenvalues --- 0.05694 0.05988 0.06302 0.06715 0.07508 Eigenvalues --- 0.07667 0.07718 0.07856 0.07986 0.08348 Eigenvalues --- 0.08514 0.09612 0.11909 0.12995 0.15760 Eigenvalues --- 0.15840 0.17776 0.23821 0.34336 0.34342 Eigenvalues --- 0.34428 0.34437 0.34441 0.34445 0.34529 Eigenvalues --- 0.34537 0.34598 0.35078 0.38447 0.39289 Eigenvalues --- 0.41192 0.453671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 D25 R4 R7 1 0.60521 -0.60220 -0.13934 0.13611 0.13072 D22 A18 R13 D41 A25 1 -0.12975 -0.12447 -0.12215 0.12064 -0.11859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.56541 -0.60220 -0.00272 -0.07769 2 R2 -0.00831 -0.00711 -0.00084 0.00578 3 R3 -0.00929 -0.00706 -0.02878 0.00762 4 R4 -0.06750 0.13611 -0.00080 0.01763 5 R5 -0.00785 -0.00010 0.00175 0.01877 6 R6 -0.00923 0.00111 -0.00353 0.02281 7 R7 -0.04467 0.13072 0.00084 0.03457 8 R8 0.01632 -0.11336 -0.00173 0.04665 9 R9 -0.00515 0.00302 -0.01278 0.05294 10 R10 -0.00296 -0.00708 0.00011 0.05549 11 R11 -0.00302 -0.00496 0.00010 0.05694 12 R12 -0.56139 0.60521 0.00117 0.05988 13 R13 0.03458 -0.12215 -0.00062 0.06302 14 R14 -0.00512 0.00518 -0.00484 0.06715 15 R15 -0.00317 0.00106 0.00412 0.07508 16 R16 -0.00356 0.00231 0.00193 0.07667 17 A1 0.01966 -0.01367 0.00385 0.07718 18 A2 0.03565 -0.02833 -0.00128 0.07856 19 A3 -0.06983 0.10661 0.00300 0.07986 20 A4 -0.09694 0.02914 0.00000 0.08348 21 A5 0.05276 -0.02505 -0.00252 0.08514 22 A6 0.05381 -0.03183 -0.00086 0.09612 23 A7 -0.03277 -0.00495 0.00679 0.11909 24 A8 -0.02259 -0.01522 -0.00232 0.12995 25 A9 -0.07228 0.11146 -0.00012 0.15760 26 A10 0.02037 -0.00417 0.00025 0.15840 27 A11 0.01770 -0.01900 -0.00054 0.17776 28 A12 0.02512 -0.02319 0.00134 0.23821 29 A13 -0.00809 -0.01060 -0.00285 0.34336 30 A14 0.00701 0.00569 -0.00061 0.34342 31 A15 -0.00479 0.00620 -0.00361 0.34428 32 A16 0.01476 0.01143 -0.00092 0.34437 33 A17 0.02706 0.01473 -0.00060 0.34441 34 A18 0.16242 -0.12447 -0.00182 0.34445 35 A19 -0.11768 0.03216 -0.00207 0.34529 36 A20 0.02707 -0.00510 -0.00034 0.34537 37 A21 -0.00993 -0.00594 -0.00006 0.34598 38 A22 -0.00250 -0.00829 -0.00198 0.35078 39 A23 0.00647 0.00289 0.00348 0.38447 40 A24 -0.00720 0.00581 -0.00785 0.39289 41 A25 0.12883 -0.11859 0.00675 0.41192 42 A26 -0.00467 0.00431 -0.01336 0.45367 43 A27 -0.04230 0.00502 0.000001000.00000 44 A28 -0.00965 0.01637 0.000001000.00000 45 A29 -0.00636 0.01896 0.000001000.00000 46 A30 -0.01040 -0.00042 0.000001000.00000 47 D1 -0.04186 0.01583 0.000001000.00000 48 D2 -0.04076 0.00359 0.000001000.00000 49 D3 -0.03741 0.00755 0.000001000.00000 50 D4 0.04517 -0.00370 0.000001000.00000 51 D5 0.04627 -0.01594 0.000001000.00000 52 D6 0.04961 -0.01198 0.000001000.00000 53 D7 0.00037 0.00992 0.000001000.00000 54 D8 0.00146 -0.00232 0.000001000.00000 55 D9 0.00481 0.00164 0.000001000.00000 56 D10 0.13575 -0.07499 0.000001000.00000 57 D11 0.09476 -0.06539 0.000001000.00000 58 D12 0.12283 -0.02837 0.000001000.00000 59 D13 0.08183 -0.01876 0.000001000.00000 60 D14 0.13000 -0.10465 0.000001000.00000 61 D15 0.08901 -0.09504 0.000001000.00000 62 D16 -0.11946 0.07080 0.000001000.00000 63 D17 -0.09220 0.06692 0.000001000.00000 64 D18 -0.04213 0.01451 0.000001000.00000 65 D19 -0.01486 0.01063 0.000001000.00000 66 D20 -0.18550 0.11662 0.000001000.00000 67 D21 -0.15824 0.11273 0.000001000.00000 68 D22 0.12302 -0.12975 0.000001000.00000 69 D23 -0.11337 0.03799 0.000001000.00000 70 D24 -0.01836 -0.04468 0.000001000.00000 71 D25 0.16314 -0.13934 0.000001000.00000 72 D26 -0.07324 0.02839 0.000001000.00000 73 D27 0.02176 -0.05427 0.000001000.00000 74 D28 0.00365 -0.00252 0.000001000.00000 75 D29 0.01212 -0.00275 0.000001000.00000 76 D30 -0.00841 -0.00118 0.000001000.00000 77 D31 -0.05573 0.01685 0.000001000.00000 78 D32 -0.04726 0.01661 0.000001000.00000 79 D33 -0.06779 0.01819 0.000001000.00000 80 D34 0.06319 -0.01394 0.000001000.00000 81 D35 0.07166 -0.01417 0.000001000.00000 82 D36 0.05114 -0.01260 0.000001000.00000 83 D37 0.00887 0.05174 0.000001000.00000 84 D38 -0.06285 0.11697 0.000001000.00000 85 D39 0.03611 -0.01132 0.000001000.00000 86 D40 -0.01741 0.05540 0.000001000.00000 87 D41 -0.08913 0.12064 0.000001000.00000 88 D42 0.00983 -0.00765 0.000001000.00000 RFO step: Lambda0=9.502317215D-05 Lambda=-2.77334401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.05815177 RMS(Int)= 0.00130234 Iteration 2 RMS(Cart)= 0.00171556 RMS(Int)= 0.00044908 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00044908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.98646 -0.01108 0.00000 -0.20011 -0.20007 4.78639 R2 2.03443 -0.00171 0.00000 -0.00232 -0.00232 2.03210 R3 2.03254 -0.00227 0.00000 -0.00319 -0.00319 2.02935 R4 2.60406 -0.01128 0.00000 -0.00574 -0.00576 2.59830 R5 2.03628 -0.00191 0.00000 -0.00308 -0.00308 2.03320 R6 2.03350 -0.00235 0.00000 -0.00360 -0.00360 2.02990 R7 2.60986 -0.01112 0.00000 -0.00875 -0.00873 2.60114 R8 2.58926 -0.00072 0.00000 0.00333 0.00324 2.59250 R9 2.03559 -0.00160 0.00000 -0.00084 -0.00084 2.03475 R10 2.03355 -0.00222 0.00000 -0.00364 -0.00364 2.02992 R11 2.03633 -0.00209 0.00000 -0.00315 -0.00315 2.03319 R12 4.86466 -0.01084 0.00000 -0.16113 -0.16117 4.70349 R13 2.59173 -0.00268 0.00000 0.00241 0.00249 2.59422 R14 2.03578 -0.00158 0.00000 -0.00081 -0.00081 2.03497 R15 2.03174 -0.00263 0.00000 -0.00287 -0.00287 2.02887 R16 2.03416 -0.00221 0.00000 -0.00207 -0.00207 2.03209 A1 1.73001 -0.00724 0.00000 -0.05452 -0.05452 1.67549 A2 1.73849 -0.00111 0.00000 -0.01547 -0.01547 1.72302 A3 1.58770 0.00393 0.00000 0.04350 0.04356 1.63126 A4 1.97684 0.00404 0.00000 0.02152 0.02074 1.99758 A5 2.11522 -0.00120 0.00000 -0.00692 -0.00624 2.10898 A6 2.12606 -0.00138 0.00000 -0.00625 -0.00628 2.11978 A7 1.78873 -0.00879 0.00000 -0.07206 -0.07240 1.71633 A8 1.79817 -0.00331 0.00000 -0.03589 -0.03645 1.76172 A9 1.57060 0.00411 0.00000 0.04613 0.04643 1.61704 A10 1.99189 0.00312 0.00000 0.01839 0.01580 2.00769 A11 2.08343 0.00052 0.00000 0.00737 0.00795 2.09138 A12 2.09816 0.00011 0.00000 0.00352 0.00381 2.10197 A13 2.16814 0.00031 0.00000 -0.00461 -0.00467 2.16347 A14 2.04668 -0.00007 0.00000 0.00226 0.00200 2.04868 A15 2.05601 -0.00077 0.00000 -0.00284 -0.00308 2.05294 A16 2.12804 -0.00145 0.00000 -0.00717 -0.00713 2.12091 A17 2.11539 -0.00132 0.00000 -0.00699 -0.00659 2.10880 A18 1.61919 0.00362 0.00000 0.03396 0.03393 1.65312 A19 1.96341 0.00450 0.00000 0.02556 0.02488 1.98829 A20 1.74613 -0.00154 0.00000 -0.01527 -0.01517 1.73096 A21 1.71807 -0.00684 0.00000 -0.05076 -0.05078 1.66729 A22 2.17691 0.00047 0.00000 -0.00520 -0.00562 2.17129 A23 2.04670 -0.00029 0.00000 0.00206 0.00183 2.04853 A24 2.05080 -0.00068 0.00000 -0.00221 -0.00239 2.04842 A25 1.58629 0.00434 0.00000 0.04109 0.04120 1.62749 A26 1.68595 0.00027 0.00000 0.00058 0.00049 1.68644 A27 1.71455 -0.00599 0.00000 -0.04469 -0.04483 1.66972 A28 2.10990 -0.00020 0.00000 0.00005 -0.00021 2.10969 A29 2.10260 -0.00026 0.00000 -0.00152 -0.00103 2.10158 A30 2.02839 0.00082 0.00000 0.00193 0.00169 2.03008 D1 -0.01696 0.00165 0.00000 0.01210 0.01152 -0.00543 D2 2.05559 0.00043 0.00000 -0.00917 -0.00784 2.04775 D3 -2.11403 0.00119 0.00000 0.00193 0.00259 -2.11144 D4 -2.03547 -0.00038 0.00000 0.00803 0.00675 -2.02873 D5 0.03707 -0.00160 0.00000 -0.01324 -0.01262 0.02446 D6 2.15064 -0.00084 0.00000 -0.00214 -0.00218 2.14845 D7 2.10932 0.00034 0.00000 0.00720 0.00607 2.11539 D8 -2.10132 -0.00088 0.00000 -0.01407 -0.01330 -2.11462 D9 0.01224 -0.00011 0.00000 -0.00297 -0.00286 0.00938 D10 -1.50913 0.00755 0.00000 0.07189 0.07191 -1.43722 D11 1.46007 0.00377 0.00000 0.03580 0.03574 1.49581 D12 0.25854 0.00130 0.00000 0.03376 0.03377 0.29230 D13 -3.05545 -0.00248 0.00000 -0.00233 -0.00240 -3.05785 D14 2.99482 0.00656 0.00000 0.06343 0.06354 3.05836 D15 -0.31917 0.00278 0.00000 0.02734 0.02737 -0.29180 D16 1.54360 -0.00767 0.00000 -0.08054 -0.08043 1.46317 D17 -1.45203 -0.00349 0.00000 -0.03623 -0.03610 -1.48813 D18 -0.27781 0.00004 0.00000 -0.02506 -0.02493 -0.30274 D19 3.00975 0.00422 0.00000 0.01926 0.01940 3.02915 D20 -2.90499 -0.00904 0.00000 -0.09408 -0.09411 -2.99911 D21 0.38256 -0.00485 0.00000 -0.04977 -0.04978 0.33278 D22 -2.95737 -0.00719 0.00000 -0.07336 -0.07344 -3.03081 D23 -0.25645 -0.00138 0.00000 -0.03596 -0.03592 -0.29237 D24 1.51683 -0.00742 0.00000 -0.07584 -0.07588 1.44095 D25 0.35747 -0.00345 0.00000 -0.03755 -0.03766 0.31982 D26 3.05839 0.00235 0.00000 -0.00016 -0.00014 3.05826 D27 -1.45152 -0.00369 0.00000 -0.04003 -0.04009 -1.49161 D28 0.00517 0.00003 0.00000 0.00051 0.00031 0.00548 D29 2.12123 0.00048 0.00000 0.00655 0.00666 2.12788 D30 -2.10626 0.00015 0.00000 -0.00058 -0.00024 -2.10650 D31 -2.14355 0.00091 0.00000 0.00229 0.00222 -2.14134 D32 -0.02750 0.00136 0.00000 0.00833 0.00857 -0.01893 D33 2.02820 0.00103 0.00000 0.00120 0.00168 2.02988 D34 2.13639 -0.00161 0.00000 -0.00729 -0.00792 2.12846 D35 -2.03074 -0.00116 0.00000 -0.00125 -0.00157 -2.03232 D36 0.02495 -0.00149 0.00000 -0.00838 -0.00846 0.01649 D37 -1.56069 0.00786 0.00000 0.08419 0.08428 -1.47641 D38 3.00803 0.00492 0.00000 0.05858 0.05854 3.06657 D39 0.18637 0.00344 0.00000 0.05654 0.05658 0.24295 D40 1.43463 0.00369 0.00000 0.04011 0.04027 1.47489 D41 -0.27984 0.00076 0.00000 0.01450 0.01453 -0.26531 D42 -3.10150 -0.00072 0.00000 0.01246 0.01257 -3.08893 Item Value Threshold Converged? Maximum Force 0.011283 0.000450 NO RMS Force 0.004107 0.000300 NO Maximum Displacement 0.167442 0.001800 NO RMS Displacement 0.058234 0.001200 NO Predicted change in Energy=-1.200664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.310555 0.022548 0.184688 2 6 0 -3.458466 -0.623252 -1.417818 3 1 0 -4.683602 0.102467 1.054691 4 1 0 -5.890223 -0.880132 0.135888 5 1 0 -2.637584 -0.606419 -0.722489 6 1 0 -3.780489 -1.603313 -1.717224 7 6 0 -5.659620 1.139310 -0.537474 8 6 0 -5.013570 2.345865 -0.442937 9 1 0 -6.352718 1.006471 -1.350705 10 1 0 -5.379504 3.219960 -0.948827 11 1 0 -4.368850 2.562198 0.390811 12 6 0 -3.692404 0.465122 -2.227362 13 6 0 -3.181262 1.720000 -2.006893 14 1 0 -4.455323 0.366762 -2.980958 15 1 0 -3.344079 2.512974 -2.712140 16 1 0 -2.383918 1.866600 -1.300425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.532848 0.000000 3 H 1.075343 2.853232 0.000000 4 H 1.073885 2.897142 1.807107 0.000000 5 H 2.891944 1.075924 2.801263 3.375113 0.000000 6 H 2.932882 1.074179 3.377694 2.899654 1.813705 7 C 1.374962 2.954100 2.136035 2.141201 3.494924 8 C 2.424854 3.490616 2.717463 3.392731 3.799926 9 H 2.100390 3.322228 3.064164 2.446044 4.098571 10 H 3.393089 4.322108 3.770561 4.271791 4.712804 11 H 2.716453 3.774524 2.567116 3.772161 3.778472 12 C 2.938072 1.376462 3.447589 3.496437 2.127320 13 C 3.495463 2.432012 3.774485 4.323271 2.712472 14 H 3.297154 2.101728 4.050732 3.650810 3.058094 15 H 4.296611 3.394741 4.668392 5.109529 3.766757 16 H 3.764478 2.714369 3.734606 4.679926 2.552289 6 7 8 9 10 6 H 0.000000 7 C 3.527736 0.000000 8 C 4.329007 1.371895 0.000000 9 H 3.682617 1.076743 2.100318 0.000000 10 H 5.139187 2.139342 1.074185 2.451160 0.000000 11 H 4.705471 2.133638 1.075918 3.064130 1.802415 12 C 2.132234 2.679587 2.909784 2.852868 3.474203 13 C 3.389305 2.939159 2.488979 3.316299 2.863852 14 H 2.435902 2.831568 3.266503 2.582066 3.622763 15 H 4.257244 3.460904 2.822128 3.629734 2.784252 16 H 3.763566 3.441114 2.807142 4.061247 3.305864 11 12 13 14 15 11 H 0.000000 12 C 3.422007 0.000000 13 C 2.805111 1.372804 0.000000 14 H 4.024456 1.076860 2.098402 0.000000 15 H 3.268162 2.133081 1.073634 2.431738 0.000000 16 H 2.698905 2.129669 1.075335 3.060135 1.825555 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 1.256697 -1.221457 -0.201308 2 6 0 -1.276081 -1.209208 -0.187097 3 1 0 1.362754 -1.289062 -1.269271 4 1 0 1.417998 -2.145893 0.320831 5 1 0 -1.438367 -1.269434 -1.249006 6 1 0 -1.481255 -2.112965 0.356031 7 6 0 1.349247 -0.009161 0.440792 8 6 0 1.246592 1.203360 -0.192729 9 1 0 1.313678 -0.014792 1.516932 10 1 0 1.424358 2.125887 0.328056 11 1 0 1.352188 1.278018 -1.260846 12 6 0 -1.330252 0.012029 0.445590 13 6 0 -1.242311 1.222553 -0.195884 14 1 0 -1.268204 0.015856 1.520654 15 1 0 -1.359792 2.142531 0.344976 16 1 0 -1.346713 1.281161 -1.264533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438513 3.2413606 2.1638084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3820169754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000373 -0.000507 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.581079391 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.007902250 -0.002417487 -0.008735491 2 6 -0.006329511 0.006658804 0.001165562 3 1 0.002177008 0.001624191 -0.002958031 4 1 0.001512454 0.000687840 -0.004616726 5 1 -0.003776518 0.001730523 0.002655962 6 1 -0.005267356 0.002083387 0.003273048 7 6 -0.006228329 -0.001446641 0.013114706 8 6 0.010669878 0.001542699 -0.006839252 9 1 -0.002463115 0.001355774 0.003115554 10 1 0.001059510 -0.003481737 -0.004387919 11 1 0.001087176 -0.003742863 -0.001420319 12 6 0.013852759 -0.006889644 -0.004514787 13 6 -0.014895936 0.003978832 0.010771881 14 1 0.003260797 -0.000860330 -0.001823090 15 1 -0.001072750 -0.000767989 0.001600013 16 1 -0.001488317 -0.000055359 -0.000401113 ------------------------------------------------------------------- Cartesian Forces: Max 0.014895936 RMS 0.005430913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010528494 RMS 0.003211281 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 --- -0.07748 0.00579 0.00800 0.01715 0.01882 Eigenvalues --- 0.02291 0.03550 0.04818 0.05473 0.05565 Eigenvalues --- 0.05702 0.06075 0.06394 0.06633 0.07435 Eigenvalues --- 0.07684 0.07833 0.07868 0.08020 0.08500 Eigenvalues --- 0.08598 0.09329 0.12031 0.13448 0.15657 Eigenvalues --- 0.15727 0.18048 0.23908 0.34337 0.34342 Eigenvalues --- 0.34429 0.34437 0.34441 0.34445 0.34530 Eigenvalues --- 0.34537 0.34598 0.35084 0.38408 0.39267 Eigenvalues --- 0.41159 0.453801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 D25 R4 R7 1 0.61256 -0.59803 -0.13615 0.13564 0.13020 D22 A18 R13 D20 D41 1 -0.12508 -0.12383 -0.12244 0.12007 0.11884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.52436 -0.59803 -0.00225 -0.07748 2 R2 -0.00865 -0.00711 -0.00066 0.00579 3 R3 -0.00977 -0.00702 -0.02500 0.00800 4 R4 -0.06713 0.13564 -0.00025 0.01715 5 R5 -0.00833 -0.00008 0.00105 0.01882 6 R6 -0.00979 0.00116 -0.00155 0.02291 7 R7 -0.04660 0.13020 0.00059 0.03550 8 R8 0.01743 -0.11326 -0.00171 0.04818 9 R9 -0.00525 0.00295 0.00082 0.05473 10 R10 -0.00359 -0.00701 -0.00982 0.05565 11 R11 -0.00356 -0.00494 -0.00186 0.05702 12 R12 -0.58640 0.61256 0.00090 0.06075 13 R13 0.03414 -0.12244 -0.00053 0.06394 14 R14 -0.00520 0.00511 0.00281 0.06633 15 R15 -0.00365 0.00106 -0.00076 0.07435 16 R16 -0.00388 0.00226 0.00212 0.07684 17 A1 0.01073 -0.01109 0.00135 0.07833 18 A2 0.03333 -0.02537 -0.00043 0.07868 19 A3 -0.06135 0.10477 0.00220 0.08020 20 A4 -0.09287 0.02819 -0.00080 0.08500 21 A5 0.04939 -0.02361 -0.00161 0.08598 22 A6 0.05168 -0.03106 -0.00064 0.09329 23 A7 -0.04517 -0.00346 0.00512 0.12031 24 A8 -0.02960 -0.01326 -0.00119 0.13448 25 A9 -0.06215 0.10902 0.00000 0.15657 26 A10 0.01889 -0.00361 0.00008 0.15727 27 A11 0.01563 -0.01621 -0.00035 0.18048 28 A12 0.02425 -0.02106 -0.00012 0.23908 29 A13 -0.01140 -0.01182 -0.00151 0.34337 30 A14 0.00772 0.00649 -0.00035 0.34342 31 A15 -0.00444 0.00711 -0.00197 0.34429 32 A16 0.01339 0.01022 -0.00056 0.34437 33 A17 0.02942 0.01223 -0.00038 0.34441 34 A18 0.16694 -0.12383 -0.00108 0.34445 35 A19 -0.11244 0.03042 -0.00110 0.34530 36 A20 0.02586 -0.00426 -0.00023 0.34537 37 A21 -0.01723 -0.00473 -0.00002 0.34598 38 A22 -0.00587 -0.00948 -0.00106 0.35084 39 A23 0.00719 0.00367 0.00115 0.38408 40 A24 -0.00678 0.00655 -0.00443 0.39267 41 A25 0.13485 -0.11780 0.00402 0.41159 42 A26 -0.00451 0.00390 -0.00837 0.45380 43 A27 -0.05014 0.00588 0.000001000.00000 44 A28 -0.01099 0.01686 0.000001000.00000 45 A29 -0.00429 0.01773 0.000001000.00000 46 A30 -0.01072 -0.00026 0.000001000.00000 47 D1 -0.04038 0.01510 0.000001000.00000 48 D2 -0.04171 0.00674 0.000001000.00000 49 D3 -0.03769 0.01056 0.000001000.00000 50 D4 0.04648 -0.00661 0.000001000.00000 51 D5 0.04515 -0.01497 0.000001000.00000 52 D6 0.04918 -0.01115 0.000001000.00000 53 D7 0.00134 0.00644 0.000001000.00000 54 D8 0.00002 -0.00192 0.000001000.00000 55 D9 0.00404 0.00190 0.000001000.00000 56 D10 0.14695 -0.07679 0.000001000.00000 57 D11 0.10038 -0.06566 0.000001000.00000 58 D12 0.12962 -0.02918 0.000001000.00000 59 D13 0.08305 -0.01805 0.000001000.00000 60 D14 0.13642 -0.10754 0.000001000.00000 61 D15 0.08984 -0.09641 0.000001000.00000 62 D16 -0.13245 0.07244 0.000001000.00000 63 D17 -0.09742 0.06702 0.000001000.00000 64 D18 -0.04550 0.01436 0.000001000.00000 65 D19 -0.01047 0.00894 0.000001000.00000 66 D20 -0.20089 0.12007 0.000001000.00000 67 D21 -0.16586 0.11465 0.000001000.00000 68 D22 0.11128 -0.12508 0.000001000.00000 69 D23 -0.11984 0.03822 0.000001000.00000 70 D24 -0.03161 -0.04169 0.000001000.00000 71 D25 0.15662 -0.13615 0.000001000.00000 72 D26 -0.07450 0.02714 0.000001000.00000 73 D27 0.01373 -0.05277 0.000001000.00000 74 D28 0.00370 -0.00264 0.000001000.00000 75 D29 0.01501 -0.00516 0.000001000.00000 76 D30 -0.00585 -0.00368 0.000001000.00000 77 D31 -0.05649 0.01815 0.000001000.00000 78 D32 -0.04518 0.01564 0.000001000.00000 79 D33 -0.06605 0.01711 0.000001000.00000 80 D34 0.05839 -0.01132 0.000001000.00000 81 D35 0.06970 -0.01384 0.000001000.00000 82 D36 0.04883 -0.01236 0.000001000.00000 83 D37 0.02411 0.04838 0.000001000.00000 84 D38 -0.05193 0.11371 0.000001000.00000 85 D39 0.04607 -0.01309 0.000001000.00000 86 D40 -0.00953 0.05352 0.000001000.00000 87 D41 -0.08557 0.11884 0.000001000.00000 88 D42 0.01243 -0.00796 0.000001000.00000 RFO step: Lambda0=6.526635974D-05 Lambda=-2.25720795D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.05474296 RMS(Int)= 0.00139547 Iteration 2 RMS(Cart)= 0.00197085 RMS(Int)= 0.00030457 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00030456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78639 -0.01053 0.00000 -0.20676 -0.20672 4.57967 R2 2.03210 -0.00100 0.00000 -0.00151 -0.00151 2.03060 R3 2.02935 -0.00118 0.00000 -0.00154 -0.00154 2.02781 R4 2.59830 -0.00671 0.00000 -0.00269 -0.00274 2.59556 R5 2.03320 -0.00114 0.00000 -0.00213 -0.00213 2.03107 R6 2.02990 -0.00123 0.00000 -0.00182 -0.00182 2.02808 R7 2.60114 -0.00667 0.00000 -0.00533 -0.00527 2.59586 R8 2.59250 -0.00072 0.00000 0.00169 0.00159 2.59409 R9 2.03475 -0.00093 0.00000 -0.00046 -0.00046 2.03429 R10 2.02992 -0.00113 0.00000 -0.00184 -0.00184 2.02808 R11 2.03319 -0.00120 0.00000 -0.00203 -0.00203 2.03116 R12 4.70349 -0.01052 0.00000 -0.16488 -0.16491 4.53857 R13 2.59422 -0.00227 0.00000 0.00009 0.00019 2.59441 R14 2.03497 -0.00096 0.00000 -0.00056 -0.00056 2.03441 R15 2.02887 -0.00146 0.00000 -0.00140 -0.00140 2.02748 R16 2.03209 -0.00137 0.00000 -0.00146 -0.00146 2.03062 A1 1.67549 -0.00577 0.00000 -0.05134 -0.05128 1.62421 A2 1.72302 -0.00013 0.00000 -0.00233 -0.00236 1.72066 A3 1.63126 0.00337 0.00000 0.04388 0.04391 1.67517 A4 1.99758 0.00243 0.00000 0.01310 0.01275 2.01033 A5 2.10898 -0.00072 0.00000 -0.00617 -0.00547 2.10352 A6 2.11978 -0.00092 0.00000 -0.00466 -0.00497 2.11481 A7 1.71633 -0.00699 0.00000 -0.06527 -0.06541 1.65092 A8 1.76172 -0.00172 0.00000 -0.01742 -0.01785 1.74388 A9 1.61704 0.00371 0.00000 0.04844 0.04870 1.66573 A10 2.00769 0.00176 0.00000 0.01039 0.00912 2.01681 A11 2.09138 0.00031 0.00000 0.00223 0.00295 2.09433 A12 2.10197 -0.00005 0.00000 0.00088 0.00095 2.10292 A13 2.16347 -0.00067 0.00000 -0.00829 -0.00835 2.15512 A14 2.04868 0.00022 0.00000 0.00246 0.00218 2.05086 A15 2.05294 -0.00010 0.00000 -0.00052 -0.00078 2.05216 A16 2.12091 -0.00103 0.00000 -0.00598 -0.00616 2.11475 A17 2.10880 -0.00086 0.00000 -0.00653 -0.00607 2.10273 A18 1.65312 0.00315 0.00000 0.03494 0.03490 1.68802 A19 1.98829 0.00276 0.00000 0.01643 0.01615 2.00444 A20 1.73096 -0.00040 0.00000 -0.00210 -0.00203 1.72893 A21 1.66729 -0.00535 0.00000 -0.04625 -0.04619 1.62110 A22 2.17129 -0.00066 0.00000 -0.00998 -0.01037 2.16092 A23 2.04853 0.00005 0.00000 0.00230 0.00206 2.05059 A24 2.04842 0.00006 0.00000 0.00078 0.00059 2.04900 A25 1.62749 0.00376 0.00000 0.04128 0.04144 1.66893 A26 1.68644 0.00101 0.00000 0.01250 0.01233 1.69878 A27 1.66972 -0.00497 0.00000 -0.04326 -0.04330 1.62643 A28 2.10969 -0.00032 0.00000 -0.00138 -0.00198 2.10771 A29 2.10158 -0.00015 0.00000 -0.00259 -0.00215 2.09943 A30 2.03008 0.00048 0.00000 0.00022 0.00026 2.03034 D1 -0.00543 0.00093 0.00000 0.00626 0.00591 0.00047 D2 2.04775 0.00026 0.00000 -0.00669 -0.00595 2.04180 D3 -2.11144 0.00086 0.00000 0.00358 0.00422 -2.10722 D4 -2.02873 -0.00027 0.00000 0.00460 0.00389 -2.02484 D5 0.02446 -0.00093 0.00000 -0.00836 -0.00796 0.01649 D6 2.14845 -0.00034 0.00000 0.00192 0.00221 2.15066 D7 2.11539 -0.00005 0.00000 0.00009 -0.00079 2.11460 D8 -2.11462 -0.00071 0.00000 -0.01286 -0.01265 -2.12726 D9 0.00938 -0.00012 0.00000 -0.00259 -0.00248 0.00690 D10 -1.43722 0.00645 0.00000 0.07303 0.07304 -1.36418 D11 1.49581 0.00335 0.00000 0.03687 0.03684 1.53265 D12 0.29230 0.00163 0.00000 0.03869 0.03870 0.33100 D13 -3.05785 -0.00147 0.00000 0.00253 0.00250 -3.05535 D14 3.05836 0.00462 0.00000 0.04865 0.04871 3.10707 D15 -0.29180 0.00153 0.00000 0.01249 0.01251 -0.27929 D16 1.46317 -0.00666 0.00000 -0.08102 -0.08088 1.38228 D17 -1.48813 -0.00322 0.00000 -0.03771 -0.03763 -1.52576 D18 -0.30274 -0.00078 0.00000 -0.03417 -0.03412 -0.33686 D19 3.02915 0.00267 0.00000 0.00914 0.00913 3.03828 D20 -2.99911 -0.00640 0.00000 -0.07140 -0.07127 -3.07038 D21 0.33278 -0.00296 0.00000 -0.02809 -0.02802 0.30477 D22 -3.03081 -0.00502 0.00000 -0.05799 -0.05804 -3.08885 D23 -0.29237 -0.00183 0.00000 -0.04275 -0.04273 -0.33510 D24 1.44095 -0.00635 0.00000 -0.07684 -0.07685 1.36411 D25 0.31982 -0.00195 0.00000 -0.02207 -0.02214 0.29767 D26 3.05826 0.00124 0.00000 -0.00684 -0.00683 3.05143 D27 -1.49161 -0.00328 0.00000 -0.04092 -0.04095 -1.53256 D28 0.00548 0.00005 0.00000 0.00068 0.00043 0.00591 D29 2.12788 0.00050 0.00000 0.00807 0.00844 2.13633 D30 -2.10650 0.00026 0.00000 0.00256 0.00287 -2.10363 D31 -2.14134 0.00042 0.00000 -0.00132 -0.00168 -2.14302 D32 -0.01893 0.00087 0.00000 0.00608 0.00632 -0.01260 D33 2.02988 0.00063 0.00000 0.00056 0.00075 2.03063 D34 2.12846 -0.00115 0.00000 -0.00745 -0.00808 2.12038 D35 -2.03232 -0.00069 0.00000 -0.00006 -0.00008 -2.03239 D36 0.01649 -0.00094 0.00000 -0.00557 -0.00565 0.01084 D37 -1.47641 0.00686 0.00000 0.08565 0.08564 -1.39078 D38 3.06657 0.00341 0.00000 0.04573 0.04567 3.11224 D39 0.24295 0.00329 0.00000 0.05958 0.05958 0.30253 D40 1.47489 0.00341 0.00000 0.04249 0.04257 1.51746 D41 -0.26531 -0.00003 0.00000 0.00258 0.00260 -0.26271 D42 -3.08893 -0.00015 0.00000 0.01642 0.01651 -3.07242 Item Value Threshold Converged? Maximum Force 0.010528 0.000450 NO RMS Force 0.003211 0.000300 NO Maximum Displacement 0.164216 0.001800 NO RMS Displacement 0.055296 0.001200 NO Predicted change in Energy=-9.550446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.270513 0.009594 0.146294 2 6 0 -3.499011 -0.603182 -1.389746 3 1 0 -4.599615 0.079190 0.982775 4 1 0 -5.845805 -0.894858 0.096397 5 1 0 -2.724484 -0.570418 -0.645287 6 1 0 -3.829571 -1.584715 -1.671016 7 6 0 -5.661856 1.139245 -0.529925 8 6 0 -4.984351 2.331551 -0.468317 9 1 0 -6.397355 1.023522 -1.307424 10 1 0 -5.349782 3.204790 -0.973979 11 1 0 -4.300571 2.529047 0.337119 12 6 0 -3.684736 0.463626 -2.234968 13 6 0 -3.218590 1.729744 -1.980973 14 1 0 -4.404888 0.350480 -3.027161 15 1 0 -3.368617 2.522011 -2.688720 16 1 0 -2.452422 1.887536 -1.244244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.423454 0.000000 3 H 1.074546 2.702927 0.000000 4 H 1.073071 2.793051 1.813125 0.000000 5 H 2.728604 1.074795 2.566845 3.224593 0.000000 6 H 2.814383 1.073214 3.225547 2.768547 1.817178 7 C 1.373512 2.907446 2.130806 2.136280 3.400649 8 C 2.418909 3.415834 2.706810 3.386844 3.682355 9 H 2.100267 3.324656 3.060825 2.440308 4.058208 10 H 3.386824 4.254276 3.763113 4.266012 4.610035 11 H 2.706445 3.665435 2.551097 3.764148 3.613288 12 C 2.896764 1.373671 3.367293 3.457015 2.125656 13 C 3.419733 2.422959 3.662699 4.255145 2.705354 14 H 3.307012 2.100288 4.023817 3.658377 3.056981 15 H 4.238721 3.386912 4.578494 5.056514 3.762133 16 H 3.660861 2.705586 3.583318 4.588472 2.544465 6 7 8 9 10 6 H 0.000000 7 C 3.475531 0.000000 8 C 4.256423 1.372735 0.000000 9 H 3.678127 1.076501 2.100386 0.000000 10 H 5.073092 2.135662 1.073211 2.442647 0.000000 11 H 4.601900 2.129885 1.074842 3.060658 1.810097 12 C 2.129488 2.696782 2.880833 2.920979 3.446223 13 C 3.384526 2.902375 2.401710 3.325202 2.780607 14 H 2.432098 2.904876 3.287568 2.716690 3.640806 15 H 4.255985 3.439678 2.752646 3.650576 2.707681 16 H 3.759680 3.372041 2.685121 4.038937 3.194198 11 12 13 14 15 11 H 0.000000 12 C 3.355718 0.000000 13 C 2.680134 1.372903 0.000000 14 H 4.009416 1.076564 2.098614 0.000000 15 H 3.166116 2.131379 1.072894 2.429804 0.000000 16 H 2.515532 2.127828 1.074560 3.058342 1.824413 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 1.205740 -1.214462 -0.197554 2 6 0 -1.217678 -1.207488 -0.186168 3 1 0 1.257889 -1.277713 -1.268968 4 1 0 1.365735 -2.139205 0.322768 5 1 0 -1.308910 -1.270734 -1.255215 6 1 0 -1.402615 -2.119184 0.348994 7 6 0 1.355302 -0.006061 0.438003 8 6 0 1.201111 1.204432 -0.190752 9 1 0 1.375928 -0.009592 1.514301 10 1 0 1.373639 2.126793 0.330081 11 1 0 1.256888 1.273374 -1.261929 12 6 0 -1.341442 0.007349 0.442977 13 6 0 -1.200572 1.215398 -0.193919 14 1 0 -1.340673 0.011802 1.519532 15 1 0 -1.334007 2.136238 0.340262 16 1 0 -1.258642 1.273214 -1.265350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4679479 3.3869004 2.2318699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3545763633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000060 0.000525 -0.001637 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724173. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590377164 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.009018747 -0.003860059 -0.009300326 2 6 -0.008562569 0.004079149 0.004699459 3 1 0.000587850 0.001031060 -0.001289860 4 1 0.000588225 0.000445605 -0.002390393 5 1 -0.001867790 0.000813586 0.001059010 6 1 -0.002912212 0.001073037 0.001845078 7 6 -0.005559667 0.001118071 0.010833730 8 6 0.010117033 -0.000754801 -0.008162771 9 1 -0.002130613 0.001020243 0.002666301 10 1 0.000445100 -0.001857147 -0.002445863 11 1 0.000033356 -0.001876829 -0.000447496 12 6 0.012128371 -0.003824284 -0.004855997 13 6 -0.014152292 0.003857771 0.009512833 14 1 0.002802021 -0.000831204 -0.001639425 15 1 -0.000173628 -0.000359830 0.000732849 16 1 -0.000361931 -0.000074369 -0.000817127 ------------------------------------------------------------------- Cartesian Forces: Max 0.014152292 RMS 0.004939722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008861995 RMS 0.002385389 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 --- -0.07736 0.00580 0.01014 0.01649 0.01893 Eigenvalues --- 0.02310 0.03660 0.04972 0.05366 0.05700 Eigenvalues --- 0.05871 0.06124 0.06409 0.06561 0.07225 Eigenvalues --- 0.07749 0.07912 0.07989 0.08077 0.08573 Eigenvalues --- 0.08778 0.09071 0.12209 0.13994 0.15535 Eigenvalues --- 0.15587 0.18330 0.23959 0.34337 0.34342 Eigenvalues --- 0.34430 0.34437 0.34441 0.34445 0.34531 Eigenvalues --- 0.34537 0.34598 0.35090 0.38350 0.39271 Eigenvalues --- 0.41128 0.454401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 R4 D25 R7 1 0.61375 -0.60032 0.13537 -0.13446 0.12992 D22 R13 A18 D20 D41 1 -0.12312 -0.12216 -0.12194 0.12004 0.11759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.48115 -0.60032 -0.00118 -0.07736 2 R2 -0.00875 -0.00711 -0.00028 0.00580 3 R3 -0.00986 -0.00701 -0.02001 0.01014 4 R4 -0.06602 0.13537 -0.00008 0.01649 5 R5 -0.00855 -0.00008 0.00080 0.01893 6 R6 -0.00993 0.00117 -0.00079 0.02310 7 R7 -0.04729 0.12992 0.00043 0.03660 8 R8 0.01798 -0.11286 -0.00143 0.04972 9 R9 -0.00521 0.00292 -0.00016 0.05366 10 R10 -0.00382 -0.00699 0.00232 0.05700 11 R11 -0.00382 -0.00494 -0.00626 0.05871 12 R12 -0.60788 0.61375 -0.00108 0.06124 13 R13 0.03337 -0.12216 -0.00015 0.06409 14 R14 -0.00519 0.00507 0.00278 0.06561 15 R15 -0.00380 0.00106 -0.00014 0.07225 16 R16 -0.00405 0.00223 0.00057 0.07749 17 A1 0.00270 -0.01005 0.00082 0.07912 18 A2 0.03380 -0.02329 0.00016 0.07989 19 A3 -0.05255 0.10453 0.00125 0.08077 20 A4 -0.09122 0.02736 -0.00101 0.08573 21 A5 0.04695 -0.02270 -0.00051 0.08778 22 A6 0.05034 -0.03102 -0.00050 0.09071 23 A7 -0.05576 -0.00353 0.00385 0.12209 24 A8 -0.03280 -0.01268 -0.00063 0.13994 25 A9 -0.05224 0.10828 0.00009 0.15535 26 A10 0.01688 -0.00328 0.00000 0.15587 27 A11 0.01399 -0.01416 -0.00012 0.18330 28 A12 0.02446 -0.02011 -0.00023 0.23959 29 A13 -0.01489 -0.01295 -0.00077 0.34337 30 A14 0.00809 0.00726 -0.00017 0.34342 31 A15 -0.00389 0.00781 -0.00094 0.34430 32 A16 0.01045 0.01018 -0.00033 0.34437 33 A17 0.03138 0.01055 -0.00023 0.34441 34 A18 0.17076 -0.12194 -0.00065 0.34445 35 A19 -0.10975 0.02978 -0.00055 0.34531 36 A20 0.02692 -0.00385 -0.00017 0.34537 37 A21 -0.02342 -0.00500 -0.00002 0.34598 38 A22 -0.00990 -0.01050 -0.00085 0.35090 39 A23 0.00767 0.00442 0.00031 0.38350 40 A24 -0.00592 0.00699 -0.00142 0.39271 41 A25 0.14008 -0.11565 0.00188 0.41128 42 A26 -0.00232 0.00337 -0.00371 0.45440 43 A27 -0.05673 0.00559 0.000001000.00000 44 A28 -0.01383 0.01815 0.000001000.00000 45 A29 -0.00274 0.01696 0.000001000.00000 46 A30 -0.01111 0.00029 0.000001000.00000 47 D1 -0.04063 0.01481 0.000001000.00000 48 D2 -0.04231 0.00832 0.000001000.00000 49 D3 -0.03815 0.01350 0.000001000.00000 50 D4 0.04739 -0.00805 0.000001000.00000 51 D5 0.04571 -0.01454 0.000001000.00000 52 D6 0.04987 -0.00936 0.000001000.00000 53 D7 0.00076 0.00339 0.000001000.00000 54 D8 -0.00093 -0.00309 0.000001000.00000 55 D9 0.00324 0.00208 0.000001000.00000 56 D10 0.15735 -0.07613 0.000001000.00000 57 D11 0.10562 -0.06473 0.000001000.00000 58 D12 0.13702 -0.02853 0.000001000.00000 59 D13 0.08529 -0.01713 0.000001000.00000 60 D14 0.13808 -0.10812 0.000001000.00000 61 D15 0.08635 -0.09672 0.000001000.00000 62 D16 -0.14404 0.07153 0.000001000.00000 63 D17 -0.10213 0.06588 0.000001000.00000 64 D18 -0.05017 0.01349 0.000001000.00000 65 D19 -0.00826 0.00784 0.000001000.00000 66 D20 -0.20992 0.12004 0.000001000.00000 67 D21 -0.16801 0.11439 0.000001000.00000 68 D22 0.10291 -0.12312 0.000001000.00000 69 D23 -0.12708 0.03678 0.000001000.00000 70 D24 -0.04460 -0.04126 0.000001000.00000 71 D25 0.15311 -0.13446 0.000001000.00000 72 D26 -0.07687 0.02544 0.000001000.00000 73 D27 0.00561 -0.05259 0.000001000.00000 74 D28 0.00366 -0.00271 0.000001000.00000 75 D29 0.01891 -0.00809 0.000001000.00000 76 D30 -0.00250 -0.00640 0.000001000.00000 77 D31 -0.05945 0.02022 0.000001000.00000 78 D32 -0.04420 0.01484 0.000001000.00000 79 D33 -0.06561 0.01653 0.000001000.00000 80 D34 0.05378 -0.00869 0.000001000.00000 81 D35 0.06903 -0.01407 0.000001000.00000 82 D36 0.04762 -0.01238 0.000001000.00000 83 D37 0.03848 0.04758 0.000001000.00000 84 D38 -0.04380 0.11226 0.000001000.00000 85 D39 0.05573 -0.01243 0.000001000.00000 86 D40 -0.00172 0.05291 0.000001000.00000 87 D41 -0.08400 0.11759 0.000001000.00000 88 D42 0.01554 -0.00710 0.000001000.00000 RFO step: Lambda0=1.789605524D-05 Lambda=-1.61860259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.05171036 RMS(Int)= 0.00146435 Iteration 2 RMS(Cart)= 0.00208746 RMS(Int)= 0.00028666 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00028665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57967 -0.00886 0.00000 -0.20734 -0.20731 4.37235 R2 2.03060 -0.00057 0.00000 -0.00093 -0.00093 2.02966 R3 2.02781 -0.00058 0.00000 -0.00051 -0.00051 2.02730 R4 2.59556 -0.00277 0.00000 0.00174 0.00168 2.59724 R5 2.03107 -0.00059 0.00000 -0.00130 -0.00130 2.02977 R6 2.02808 -0.00057 0.00000 -0.00070 -0.00070 2.02739 R7 2.59586 -0.00228 0.00000 0.00131 0.00138 2.59724 R8 2.59409 -0.00017 0.00000 0.00361 0.00350 2.59759 R9 2.03429 -0.00058 0.00000 -0.00012 -0.00012 2.03417 R10 2.02808 -0.00051 0.00000 -0.00068 -0.00068 2.02739 R11 2.03116 -0.00066 0.00000 -0.00128 -0.00128 2.02988 R12 4.53857 -0.00859 0.00000 -0.17120 -0.17123 4.36735 R13 2.59441 -0.00092 0.00000 0.00357 0.00367 2.59809 R14 2.03441 -0.00058 0.00000 -0.00018 -0.00018 2.03424 R15 2.02748 -0.00072 0.00000 -0.00034 -0.00034 2.02713 R16 2.03062 -0.00083 0.00000 -0.00105 -0.00105 2.02958 A1 1.62421 -0.00397 0.00000 -0.04233 -0.04218 1.58202 A2 1.72066 0.00042 0.00000 0.00808 0.00801 1.72867 A3 1.67517 0.00290 0.00000 0.04586 0.04580 1.72097 A4 2.01033 0.00131 0.00000 0.00603 0.00597 2.01629 A5 2.10352 -0.00053 0.00000 -0.00725 -0.00663 2.09689 A6 2.11481 -0.00062 0.00000 -0.00387 -0.00456 2.11025 A7 1.65092 -0.00486 0.00000 -0.05496 -0.05493 1.59599 A8 1.74388 -0.00055 0.00000 -0.00372 -0.00414 1.73974 A9 1.66573 0.00303 0.00000 0.05073 0.05085 1.71658 A10 2.01681 0.00082 0.00000 0.00328 0.00280 2.01961 A11 2.09433 0.00010 0.00000 -0.00180 -0.00109 2.09324 A12 2.10292 -0.00006 0.00000 0.00050 0.00025 2.10317 A13 2.15512 -0.00086 0.00000 -0.01079 -0.01084 2.14428 A14 2.05086 0.00019 0.00000 0.00198 0.00166 2.05252 A15 2.05216 0.00015 0.00000 0.00083 0.00052 2.05268 A16 2.11475 -0.00068 0.00000 -0.00488 -0.00533 2.10942 A17 2.10273 -0.00059 0.00000 -0.00726 -0.00679 2.09594 A18 1.68802 0.00262 0.00000 0.03812 0.03800 1.72602 A19 2.00444 0.00151 0.00000 0.00881 0.00876 2.01320 A20 1.72893 0.00022 0.00000 0.00709 0.00710 1.73603 A21 1.62110 -0.00370 0.00000 -0.03888 -0.03873 1.58238 A22 2.16092 -0.00090 0.00000 -0.01289 -0.01333 2.14760 A23 2.05059 0.00011 0.00000 0.00202 0.00177 2.05236 A24 2.04900 0.00024 0.00000 0.00197 0.00175 2.05075 A25 1.66893 0.00305 0.00000 0.04441 0.04448 1.71341 A26 1.69878 0.00125 0.00000 0.02039 0.02011 1.71888 A27 1.62643 -0.00361 0.00000 -0.03864 -0.03856 1.58786 A28 2.10771 -0.00027 0.00000 -0.00118 -0.00216 2.10555 A29 2.09943 -0.00016 0.00000 -0.00475 -0.00439 2.09504 A30 2.03034 0.00016 0.00000 -0.00313 -0.00300 2.02734 D1 0.00047 0.00049 0.00000 0.00302 0.00279 0.00327 D2 2.04180 0.00008 0.00000 -0.00728 -0.00701 2.03479 D3 -2.10722 0.00070 0.00000 0.00595 0.00658 -2.10064 D4 -2.02484 -0.00014 0.00000 0.00402 0.00377 -2.02106 D5 0.01649 -0.00055 0.00000 -0.00629 -0.00603 0.01046 D6 2.15066 0.00008 0.00000 0.00695 0.00756 2.15822 D7 2.11460 -0.00030 0.00000 -0.00511 -0.00581 2.10879 D8 -2.12726 -0.00071 0.00000 -0.01541 -0.01561 -2.14288 D9 0.00690 -0.00009 0.00000 -0.00218 -0.00202 0.00488 D10 -1.36418 0.00518 0.00000 0.07719 0.07724 -1.28695 D11 1.53265 0.00272 0.00000 0.03905 0.03908 1.57173 D12 0.33100 0.00218 0.00000 0.05402 0.05401 0.38501 D13 -3.05535 -0.00027 0.00000 0.01588 0.01585 -3.03950 D14 3.10707 0.00296 0.00000 0.03877 0.03884 -3.13728 D15 -0.27929 0.00051 0.00000 0.00063 0.00068 -0.27861 D16 1.38228 -0.00549 0.00000 -0.08579 -0.08568 1.29660 D17 -1.52576 -0.00273 0.00000 -0.04105 -0.04102 -1.56678 D18 -0.33686 -0.00164 0.00000 -0.05155 -0.05151 -0.38837 D19 3.03828 0.00112 0.00000 -0.00681 -0.00685 3.03143 D20 -3.07038 -0.00424 0.00000 -0.05789 -0.05772 -3.12809 D21 0.30477 -0.00147 0.00000 -0.01315 -0.01306 0.29171 D22 -3.08885 -0.00334 0.00000 -0.04802 -0.04809 -3.13694 D23 -0.33510 -0.00227 0.00000 -0.05625 -0.05622 -0.39131 D24 1.36411 -0.00514 0.00000 -0.08021 -0.08022 1.28388 D25 0.29767 -0.00089 0.00000 -0.01001 -0.01008 0.28760 D26 3.05143 0.00018 0.00000 -0.01824 -0.01820 3.03322 D27 -1.53256 -0.00269 0.00000 -0.04220 -0.04221 -1.57476 D28 0.00591 0.00000 0.00000 0.00003 -0.00027 0.00564 D29 2.13633 0.00062 0.00000 0.01231 0.01290 2.14922 D30 -2.10363 0.00032 0.00000 0.00506 0.00537 -2.09826 D31 -2.14302 -0.00004 0.00000 -0.00681 -0.00744 -2.15046 D32 -0.01260 0.00058 0.00000 0.00547 0.00572 -0.00688 D33 2.03063 0.00027 0.00000 -0.00178 -0.00181 2.02882 D34 2.12038 -0.00088 0.00000 -0.00892 -0.00958 2.11080 D35 -2.03239 -0.00026 0.00000 0.00336 0.00358 -2.02881 D36 0.01084 -0.00056 0.00000 -0.00389 -0.00395 0.00689 D37 -1.39078 0.00566 0.00000 0.09018 0.09014 -1.30064 D38 3.11224 0.00232 0.00000 0.03832 0.03825 -3.13269 D39 0.30253 0.00324 0.00000 0.07080 0.07075 0.37329 D40 1.51746 0.00288 0.00000 0.04547 0.04552 1.56299 D41 -0.26271 -0.00046 0.00000 -0.00639 -0.00636 -0.26907 D42 -3.07242 0.00046 0.00000 0.02610 0.02614 -3.04628 Item Value Threshold Converged? Maximum Force 0.008862 0.000450 NO RMS Force 0.002385 0.000300 NO Maximum Displacement 0.156609 0.001800 NO RMS Displacement 0.052216 0.001200 NO Predicted change in Energy=-7.294218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.231636 -0.003790 0.107437 2 6 0 -3.541169 -0.585120 -1.361511 3 1 0 -4.525720 0.057308 0.914615 4 1 0 -5.809220 -0.906875 0.065804 5 1 0 -2.807358 -0.537254 -0.578611 6 1 0 -3.868774 -1.570024 -1.632879 7 6 0 -5.664170 1.140394 -0.519247 8 6 0 -4.954363 2.317305 -0.496018 9 1 0 -6.442190 1.041517 -1.256556 10 1 0 -5.324440 3.193066 -0.993103 11 1 0 -4.238527 2.499157 0.283944 12 6 0 -3.673458 0.461516 -2.242435 13 6 0 -3.257795 1.740203 -1.955401 14 1 0 -4.345816 0.332114 -3.073085 15 1 0 -3.387428 2.530377 -2.669218 16 1 0 -2.520105 1.907268 -1.192910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313749 0.000000 3 H 1.074051 2.561797 0.000000 4 H 1.072800 2.699038 1.815902 0.000000 5 H 2.575339 1.074105 2.352870 3.092421 0.000000 6 H 2.709093 1.072847 3.093463 2.662822 1.817883 7 C 1.374400 2.862506 2.127229 2.134159 3.313518 8 C 2.414233 3.342195 2.698371 3.382567 3.572808 9 H 2.102043 3.327595 3.058677 2.438343 4.020464 10 H 3.382261 4.194100 3.756370 4.262137 4.519158 11 H 2.698548 3.564631 2.538277 3.757088 3.465838 12 C 2.857678 1.374399 3.294950 3.429568 2.125083 13 C 3.345573 2.416637 3.560443 4.195481 2.699121 14 H 3.318619 2.101966 4.001204 3.678215 3.056968 15 H 4.187233 3.382315 4.500626 5.015986 3.757323 16 H 3.563067 2.698703 3.447681 4.507997 2.536841 6 7 8 9 10 6 H 0.000000 7 C 3.436566 0.000000 8 C 4.193123 1.374585 0.000000 9 H 3.685679 1.076437 2.102304 0.000000 10 H 5.021484 2.133874 1.072850 2.438839 0.000000 11 H 4.513220 2.126924 1.074165 3.058428 1.814267 12 C 2.129990 2.719041 2.852129 2.995702 3.427526 13 C 3.381555 2.865824 2.311101 3.334204 2.703304 14 H 2.433082 2.985543 3.309470 2.863183 3.670025 15 H 4.256639 3.426073 2.687654 3.680202 2.645852 16 H 3.755534 3.305611 2.565035 4.017005 3.091520 11 12 13 14 15 11 H 0.000000 12 C 3.294521 0.000000 13 C 2.559787 1.374847 0.000000 14 H 3.997153 1.076471 2.101362 0.000000 15 H 3.073517 2.131699 1.072714 2.431866 0.000000 16 H 2.341880 2.126482 1.074006 3.057677 1.822087 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 1.156443 -1.207065 -0.192537 2 6 0 -1.157292 -1.208446 -0.184550 3 1 0 1.164832 -1.266577 -1.264905 4 1 0 1.327436 -2.132126 0.323140 5 1 0 -1.188017 -1.271473 -1.256364 6 1 0 -1.335319 -2.126628 0.341043 7 6 0 1.363510 -0.001122 0.433404 8 6 0 1.152495 1.207159 -0.187091 9 1 0 1.442709 -0.003536 1.506921 10 1 0 1.328565 2.130004 0.330947 11 1 0 1.166624 1.271693 -1.259223 12 6 0 -1.355527 0.001090 0.437302 13 6 0 -1.158603 1.208183 -0.190674 14 1 0 -1.420458 0.004558 1.511807 15 1 0 -1.317284 2.129967 0.334538 16 1 0 -1.175245 1.265328 -1.263030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4928688 3.5338233 2.2961613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2354338379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000138 0.000717 -0.002218 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597249953 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.008409021 -0.003928297 -0.008771803 2 6 -0.009081697 0.002837676 0.005600935 3 1 -0.001169591 0.000812946 0.000415358 4 1 -0.000038451 0.000341294 -0.000806393 5 1 0.000197518 -0.000102618 -0.000690259 6 1 -0.001077284 0.000377661 0.000699771 7 6 -0.004211633 0.002763290 0.008683876 8 6 0.007775775 -0.002328460 -0.007669601 9 1 -0.001595511 0.000770217 0.002242818 10 1 0.000064650 -0.000790504 -0.001051475 11 1 -0.001159774 -0.000410905 0.000581588 12 6 0.010320408 -0.001309941 -0.003697818 13 6 -0.011975551 0.002060385 0.006945403 14 1 0.002404701 -0.000681814 -0.001234122 15 1 0.000313676 -0.000166688 0.000239553 16 1 0.000823741 -0.000244243 -0.001487829 ------------------------------------------------------------------- Cartesian Forces: Max 0.011975551 RMS 0.004223513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005528816 RMS 0.001544839 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 --- -0.07725 0.00582 0.01387 0.01568 0.01910 Eigenvalues --- 0.02331 0.03782 0.05068 0.05201 0.05823 Eigenvalues --- 0.06006 0.06155 0.06409 0.06811 0.06973 Eigenvalues --- 0.07798 0.07992 0.08112 0.08125 0.08661 Eigenvalues --- 0.08877 0.09074 0.12409 0.14630 0.15385 Eigenvalues --- 0.15411 0.18639 0.23985 0.34338 0.34343 Eigenvalues --- 0.34431 0.34438 0.34441 0.34445 0.34531 Eigenvalues --- 0.34537 0.34598 0.35097 0.38303 0.39261 Eigenvalues --- 0.41101 0.454611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 R4 D25 R7 1 0.61246 -0.60550 0.13496 -0.13309 0.12944 D22 R13 A18 D20 D41 1 -0.12203 -0.12180 -0.11934 0.11900 0.11615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.43792 -0.60550 -0.00026 -0.07725 2 R2 -0.00865 -0.00712 -0.00013 0.00582 3 R3 -0.00964 -0.00700 -0.01349 0.01387 4 R4 -0.06388 0.13496 -0.00032 0.01568 5 R5 -0.00851 -0.00010 0.00071 0.01910 6 R6 -0.00974 0.00117 -0.00022 0.02331 7 R7 -0.04602 0.12944 0.00028 0.03782 8 R8 0.01853 -0.11239 -0.00096 0.05068 9 R9 -0.00505 0.00288 -0.00022 0.05201 10 R10 -0.00376 -0.00699 0.00081 0.05823 11 R11 -0.00387 -0.00495 -0.00213 0.06006 12 R12 -0.62441 0.61246 0.00095 0.06155 13 R13 0.03338 -0.12180 0.00016 0.06409 14 R14 -0.00504 0.00503 -0.00243 0.06811 15 R15 -0.00368 0.00106 -0.00025 0.06973 16 R16 -0.00405 0.00221 -0.00024 0.07798 17 A1 -0.00280 -0.00979 0.00041 0.07992 18 A2 0.03639 -0.02159 0.00036 0.08112 19 A3 -0.04352 0.10496 0.00008 0.08125 20 A4 -0.09220 0.02611 -0.00107 0.08661 21 A5 0.04550 -0.02239 0.00025 0.08877 22 A6 0.04933 -0.03168 -0.00010 0.09074 23 A7 -0.06321 -0.00408 0.00253 0.12409 24 A8 -0.03302 -0.01240 -0.00029 0.14630 25 A9 -0.04309 0.10822 0.00008 0.15385 26 A10 0.01490 -0.00348 0.00000 0.15411 27 A11 0.01304 -0.01314 0.00009 0.18639 28 A12 0.02574 -0.02036 -0.00012 0.23985 29 A13 -0.01864 -0.01406 -0.00042 0.34338 30 A14 0.00808 0.00801 -0.00001 0.34343 31 A15 -0.00315 0.00838 -0.00041 0.34431 32 A16 0.00614 0.01127 -0.00016 0.34438 33 A17 0.03245 0.01000 -0.00021 0.34441 34 A18 0.17347 -0.11934 -0.00038 0.34445 35 A19 -0.10982 0.02988 -0.00028 0.34531 36 A20 0.02961 -0.00348 -0.00020 0.34537 37 A21 -0.02739 -0.00591 -0.00001 0.34598 38 A22 -0.01418 -0.01141 -0.00073 0.35097 39 A23 0.00778 0.00515 -0.00067 0.38303 40 A24 -0.00491 0.00725 0.00028 0.39261 41 A25 0.14416 -0.11290 0.00045 0.41101 42 A26 0.00098 0.00311 -0.00205 0.45461 43 A27 -0.06104 0.00487 0.000001000.00000 44 A28 -0.01775 0.02013 0.000001000.00000 45 A29 -0.00218 0.01680 0.000001000.00000 46 A30 -0.01191 0.00133 0.000001000.00000 47 D1 -0.04217 0.01446 0.000001000.00000 48 D2 -0.04352 0.00868 0.000001000.00000 49 D3 -0.03873 0.01604 0.000001000.00000 50 D4 0.04878 -0.00836 0.000001000.00000 51 D5 0.04744 -0.01413 0.000001000.00000 52 D6 0.05223 -0.00677 0.000001000.00000 53 D7 -0.00090 0.00069 0.000001000.00000 54 D8 -0.00224 -0.00509 0.000001000.00000 55 D9 0.00254 0.00227 0.000001000.00000 56 D10 0.16645 -0.07427 0.000001000.00000 57 D11 0.10993 -0.06316 0.000001000.00000 58 D12 0.14669 -0.02763 0.000001000.00000 59 D13 0.09017 -0.01651 0.000001000.00000 60 D14 0.13513 -0.10763 0.000001000.00000 61 D15 0.07861 -0.09652 0.000001000.00000 62 D16 -0.15396 0.06943 0.000001000.00000 63 D17 -0.10600 0.06399 0.000001000.00000 64 D18 -0.05686 0.01248 0.000001000.00000 65 D19 -0.00890 0.00704 0.000001000.00000 66 D20 -0.21370 0.11900 0.000001000.00000 67 D21 -0.16574 0.11356 0.000001000.00000 68 D22 0.09719 -0.12203 0.000001000.00000 69 D23 -0.13601 0.03465 0.000001000.00000 70 D24 -0.05724 -0.04160 0.000001000.00000 71 D25 0.15201 -0.13309 0.000001000.00000 72 D26 -0.08119 0.02359 0.000001000.00000 73 D27 -0.00242 -0.05266 0.000001000.00000 74 D28 0.00325 -0.00275 0.000001000.00000 75 D29 0.02390 -0.01136 0.000001000.00000 76 D30 0.00119 -0.00887 0.000001000.00000 77 D31 -0.06476 0.02263 0.000001000.00000 78 D32 -0.04411 0.01401 0.000001000.00000 79 D33 -0.06682 0.01651 0.000001000.00000 80 D34 0.04951 -0.00634 0.000001000.00000 81 D35 0.07016 -0.01495 0.000001000.00000 82 D36 0.04745 -0.01246 0.000001000.00000 83 D37 0.05203 0.04737 0.000001000.00000 84 D38 -0.03764 0.11102 0.000001000.00000 85 D39 0.06592 -0.01079 0.000001000.00000 86 D40 0.00600 0.05250 0.000001000.00000 87 D41 -0.08367 0.11615 0.000001000.00000 88 D42 0.01989 -0.00566 0.000001000.00000 RFO step: Lambda0=8.786717483D-07 Lambda=-8.44429524D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.04638228 RMS(Int)= 0.00161612 Iteration 2 RMS(Cart)= 0.00225509 RMS(Int)= 0.00036639 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00036638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37235 -0.00553 0.00000 -0.20711 -0.20710 4.16525 R2 2.02966 -0.00041 0.00000 -0.00105 -0.00105 2.02862 R3 2.02730 -0.00024 0.00000 0.00020 0.00020 2.02750 R4 2.59724 -0.00060 0.00000 0.00493 0.00486 2.60210 R5 2.02977 -0.00037 0.00000 -0.00133 -0.00133 2.02843 R6 2.02739 -0.00019 0.00000 -0.00001 -0.00001 2.02738 R7 2.59724 -0.00037 0.00000 0.00419 0.00427 2.60151 R8 2.59759 -0.00058 0.00000 0.00420 0.00407 2.60166 R9 2.03417 -0.00045 0.00000 0.00014 0.00014 2.03431 R10 2.02739 -0.00018 0.00000 0.00007 0.00007 2.02747 R11 2.02988 -0.00042 0.00000 -0.00122 -0.00122 2.02866 R12 4.36735 -0.00512 0.00000 -0.17724 -0.17725 4.19010 R13 2.59809 -0.00120 0.00000 0.00376 0.00388 2.60197 R14 2.03424 -0.00047 0.00000 0.00004 0.00004 2.03428 R15 2.02713 -0.00032 0.00000 0.00029 0.00029 2.02743 R16 2.02958 -0.00053 0.00000 -0.00106 -0.00106 2.02851 A1 1.58202 -0.00157 0.00000 -0.02140 -0.02110 1.56092 A2 1.72867 0.00065 0.00000 0.01787 0.01784 1.74651 A3 1.72097 0.00202 0.00000 0.04950 0.04933 1.77031 A4 2.01629 0.00054 0.00000 -0.00096 -0.00112 2.01518 A5 2.09689 -0.00052 0.00000 -0.01096 -0.01086 2.08603 A6 2.11025 -0.00046 0.00000 -0.00593 -0.00725 2.10300 A7 1.59599 -0.00212 0.00000 -0.03281 -0.03256 1.56343 A8 1.73974 0.00018 0.00000 0.00869 0.00827 1.74801 A9 1.71658 0.00206 0.00000 0.05464 0.05465 1.77123 A10 2.01961 0.00025 0.00000 -0.00329 -0.00339 2.01621 A11 2.09324 -0.00021 0.00000 -0.00763 -0.00738 2.08587 A12 2.10317 -0.00014 0.00000 -0.00216 -0.00300 2.10017 A13 2.14428 -0.00074 0.00000 -0.01471 -0.01486 2.12943 A14 2.05252 0.00013 0.00000 0.00191 0.00148 2.05400 A15 2.05268 0.00017 0.00000 0.00152 0.00107 2.05375 A16 2.10942 -0.00044 0.00000 -0.00613 -0.00700 2.10242 A17 2.09594 -0.00047 0.00000 -0.00981 -0.00962 2.08632 A18 1.72602 0.00175 0.00000 0.04233 0.04212 1.76814 A19 2.01320 0.00063 0.00000 0.00206 0.00198 2.01517 A20 1.73603 0.00045 0.00000 0.01415 0.01416 1.75019 A21 1.58238 -0.00157 0.00000 -0.02249 -0.02219 1.56019 A22 2.14760 -0.00077 0.00000 -0.01757 -0.01814 2.12945 A23 2.05236 0.00009 0.00000 0.00217 0.00183 2.05418 A24 2.05075 0.00020 0.00000 0.00305 0.00272 2.05347 A25 1.71341 0.00221 0.00000 0.05022 0.05023 1.76365 A26 1.71888 0.00099 0.00000 0.02671 0.02634 1.74522 A27 1.58786 -0.00168 0.00000 -0.02431 -0.02404 1.56382 A28 2.10555 -0.00025 0.00000 -0.00303 -0.00463 2.10092 A29 2.09504 -0.00028 0.00000 -0.00881 -0.00889 2.08615 A30 2.02734 -0.00004 0.00000 -0.00767 -0.00776 2.01958 D1 0.00327 0.00020 0.00000 0.00011 0.00000 0.00327 D2 2.03479 0.00004 0.00000 -0.00893 -0.00915 2.02564 D3 -2.10064 0.00056 0.00000 0.00762 0.00815 -2.09249 D4 -2.02106 -0.00012 0.00000 0.00339 0.00362 -2.01745 D5 0.01046 -0.00028 0.00000 -0.00565 -0.00553 0.00492 D6 2.15822 0.00025 0.00000 0.01090 0.01177 2.16998 D7 2.10879 -0.00041 0.00000 -0.00986 -0.01028 2.09851 D8 -2.14288 -0.00057 0.00000 -0.01889 -0.01943 -2.16230 D9 0.00488 -0.00004 0.00000 -0.00234 -0.00213 0.00276 D10 -1.28695 0.00353 0.00000 0.08490 0.08502 -1.20193 D11 1.57173 0.00173 0.00000 0.03900 0.03908 1.61081 D12 0.38501 0.00278 0.00000 0.08708 0.08696 0.47197 D13 -3.03950 0.00098 0.00000 0.04117 0.04102 -2.99848 D14 -3.13728 0.00155 0.00000 0.03223 0.03244 -3.10484 D15 -0.27861 -0.00025 0.00000 -0.01367 -0.01349 -0.29210 D16 1.29660 -0.00379 0.00000 -0.09349 -0.09340 1.20321 D17 -1.56678 -0.00181 0.00000 -0.04242 -0.04245 -1.60923 D18 -0.38837 -0.00248 0.00000 -0.08594 -0.08578 -0.47415 D19 3.03143 -0.00051 0.00000 -0.03487 -0.03483 2.99659 D20 -3.12809 -0.00226 0.00000 -0.04778 -0.04766 3.10743 D21 0.29171 -0.00029 0.00000 0.00329 0.00329 0.29499 D22 -3.13694 -0.00195 0.00000 -0.04339 -0.04354 3.10270 D23 -0.39131 -0.00261 0.00000 -0.08364 -0.08353 -0.47485 D24 1.28388 -0.00352 0.00000 -0.08687 -0.08690 1.19698 D25 0.28760 -0.00014 0.00000 0.00246 0.00232 0.28992 D26 3.03322 -0.00080 0.00000 -0.03779 -0.03766 2.99556 D27 -1.57476 -0.00171 0.00000 -0.04102 -0.04103 -1.61580 D28 0.00564 -0.00005 0.00000 -0.00110 -0.00147 0.00417 D29 2.14922 0.00054 0.00000 0.01643 0.01716 2.16639 D30 -2.09826 0.00030 0.00000 0.00689 0.00712 -2.09115 D31 -2.15046 -0.00025 0.00000 -0.01171 -0.01255 -2.16301 D32 -0.00688 0.00034 0.00000 0.00582 0.00608 -0.00080 D33 2.02882 0.00010 0.00000 -0.00372 -0.00396 2.02485 D34 2.11080 -0.00064 0.00000 -0.01084 -0.01147 2.09933 D35 -2.02881 -0.00004 0.00000 0.00670 0.00716 -2.02164 D36 0.00689 -0.00029 0.00000 -0.00285 -0.00288 0.00401 D37 -1.30064 0.00386 0.00000 0.09757 0.09752 -1.20311 D38 -3.13269 0.00131 0.00000 0.03367 0.03369 -3.09900 D39 0.37329 0.00315 0.00000 0.09720 0.09702 0.47030 D40 1.56299 0.00187 0.00000 0.04641 0.04647 1.60945 D41 -0.26907 -0.00068 0.00000 -0.01749 -0.01737 -0.28644 D42 -3.04628 0.00116 0.00000 0.04604 0.04596 -3.00032 Item Value Threshold Converged? Maximum Force 0.005529 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.131163 0.001800 NO RMS Displacement 0.046748 0.001200 NO Predicted change in Energy=-4.551029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.194188 -0.016541 0.067385 2 6 0 -3.584613 -0.566967 -1.334254 3 1 0 -4.471138 0.039976 0.858840 4 1 0 -5.780583 -0.914652 0.041624 5 1 0 -2.875657 -0.509223 -0.530367 6 1 0 -3.898566 -1.556896 -1.603451 7 6 0 -5.667831 1.143775 -0.503033 8 6 0 -4.924263 2.302228 -0.525475 9 1 0 -6.486892 1.061933 -1.196806 10 1 0 -5.303138 3.182435 -1.007947 11 1 0 -4.189676 2.474479 0.238172 12 6 0 -3.656281 0.458276 -2.250188 13 6 0 -3.300105 1.749199 -1.930009 14 1 0 -4.276407 0.311634 -3.117814 15 1 0 -3.403122 2.535467 -2.652653 16 1 0 -2.579706 1.922041 -1.153200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.204154 0.000000 3 H 1.073497 2.442123 0.000000 4 H 1.072906 2.614614 1.814884 0.000000 5 H 2.444510 1.073399 2.185652 2.988334 0.000000 6 H 2.615918 1.072843 2.990103 2.580840 1.815343 7 C 1.376970 2.820880 2.122533 2.132249 3.244901 8 C 2.408533 3.268190 2.690620 3.376863 3.478659 9 H 2.105319 3.330980 3.055052 2.437103 3.994206 10 H 3.376634 4.137369 3.748622 4.256251 4.443994 11 H 2.691355 3.476927 2.528093 3.749110 3.349593 12 C 2.821658 1.376661 3.241145 3.413208 2.122077 13 C 3.270316 2.408422 3.474254 4.139590 2.690654 14 H 3.330994 2.105138 3.990676 3.707880 3.054634 15 H 4.137544 3.375829 4.438324 4.981443 3.748660 16 H 3.476124 2.690313 3.341854 4.440726 2.527163 6 7 8 9 10 6 H 0.000000 7 C 3.410988 0.000000 8 C 4.136052 1.376740 0.000000 9 H 3.704464 1.076513 2.104953 0.000000 10 H 4.978826 2.131683 1.072888 2.435872 0.000000 11 H 4.441656 2.122523 1.073520 3.054775 1.814886 12 C 2.130232 2.751143 2.825345 3.079995 3.417066 13 C 3.375657 2.830004 2.217306 3.341486 2.629925 14 H 2.434639 3.076622 3.332028 3.023154 3.707724 15 H 4.253673 3.418564 2.625483 3.714893 2.594935 16 H 3.747682 3.250374 2.456731 4.000973 3.004458 11 12 13 14 15 11 H 0.000000 12 C 3.246771 0.000000 13 C 2.453238 1.376902 0.000000 14 H 3.993503 1.076492 2.104909 0.000000 15 H 2.996542 2.130914 1.072868 2.434017 0.000000 16 H 2.198432 2.122500 1.073444 3.054818 1.817324 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 1.106716 -1.200048 -0.185595 2 6 0 -1.097420 -1.207868 -0.181554 3 1 0 1.094357 -1.257789 -1.257466 4 1 0 1.298484 -2.124564 0.323936 5 1 0 -1.091262 -1.269038 -1.253192 6 1 0 -1.282333 -2.130897 0.333050 7 6 0 1.376468 0.003814 0.425958 8 6 0 1.103111 1.208479 -0.181883 9 1 0 1.514932 0.002564 1.493527 10 1 0 1.290450 2.131672 0.331642 11 1 0 1.093122 1.270301 -1.253575 12 6 0 -1.374662 -0.004760 0.427432 13 6 0 -1.114178 1.200493 -0.185244 14 1 0 -1.508215 -0.003715 1.495607 15 1 0 -1.304468 2.122716 0.328896 16 1 0 -1.105274 1.258083 -1.257105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5298141 3.6746082 2.3555037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0800369933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000152 0.000869 -0.001984 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601367610 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 0.005603733 -0.003462703 -0.005807864 2 6 -0.006816442 0.000453289 0.004780729 3 1 -0.002489255 0.000649659 0.002001600 4 1 -0.000343631 0.000135239 0.000181229 5 1 0.002173847 -0.001008986 -0.001971329 6 1 0.000183944 -0.000219422 -0.000038732 7 6 -0.002196386 0.003240869 0.004658164 8 6 0.003483437 -0.002040614 -0.004772500 9 1 -0.000836743 0.000478694 0.001603780 10 1 -0.000065689 -0.000007720 -0.000151016 11 1 -0.001958119 0.000756335 0.001476824 12 6 0.005924664 0.001046065 -0.002151045 13 6 -0.006560180 0.000550842 0.002700924 14 1 0.001739381 -0.000400554 -0.000635507 15 1 0.000338927 0.000115405 0.000012760 16 1 0.001818513 -0.000286397 -0.001888017 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816442 RMS 0.002721448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002798007 RMS 0.000848008 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 --- -0.07716 0.00582 0.01474 0.01582 0.01937 Eigenvalues --- 0.02358 0.03935 0.04953 0.05102 0.05840 Eigenvalues --- 0.06115 0.06201 0.06468 0.06679 0.07291 Eigenvalues --- 0.07806 0.08004 0.08161 0.08258 0.08782 Eigenvalues --- 0.08907 0.09474 0.12686 0.15169 0.15177 Eigenvalues --- 0.15366 0.18971 0.24022 0.34338 0.34343 Eigenvalues --- 0.34432 0.34438 0.34441 0.34445 0.34531 Eigenvalues --- 0.34537 0.34598 0.35106 0.38258 0.39252 Eigenvalues --- 0.41086 0.454941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 R4 D25 R7 1 0.61521 -0.60737 -0.13462 0.13135 -0.12903 D22 R13 D20 A18 D41 1 0.12179 0.12122 -0.11684 0.11557 -0.11356 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.39341 0.61521 -0.00065 -0.07716 2 R2 -0.00771 0.00714 -0.00010 0.00582 3 R3 -0.00837 0.00698 0.00039 0.01474 4 R4 -0.05176 -0.13462 -0.00623 0.01582 5 R5 -0.00760 0.00014 -0.00051 0.01937 6 R6 -0.00852 -0.00117 -0.00008 0.02358 7 R7 -0.04366 -0.12903 -0.00008 0.03935 8 R8 0.02517 0.11175 -0.00022 0.04953 9 R9 -0.00428 -0.00288 -0.00031 0.05102 10 R10 -0.00299 0.00697 -0.00067 0.05840 11 R11 -0.00327 0.00497 -0.00001 0.06115 12 R12 -0.60247 -0.60737 0.00003 0.06201 13 R13 0.02347 0.12122 -0.00048 0.06468 14 R14 -0.00428 -0.00502 -0.00012 0.06679 15 R15 -0.00286 -0.00108 0.00201 0.07291 16 R16 -0.00344 -0.00219 -0.00047 0.07806 17 A1 0.00006 0.00994 0.00025 0.08004 18 A2 -0.02766 0.02005 -0.00040 0.08161 19 A3 -0.03535 -0.10682 0.00014 0.08258 20 A4 -0.09011 -0.02381 0.00126 0.08782 21 A5 0.05117 0.02340 0.00262 0.08907 22 A6 0.06263 0.03346 0.00009 0.09474 23 A7 -0.06098 0.00471 0.00028 0.12686 24 A8 -0.03222 0.01171 -0.00001 0.15169 25 A9 -0.02799 -0.10949 -0.00003 0.15177 26 A10 0.01391 0.00486 -0.00016 0.15366 27 A11 0.01640 0.01408 0.00026 0.18971 28 A12 0.02061 0.02225 0.00171 0.24022 29 A13 -0.02175 0.01556 -0.00010 0.34338 30 A14 0.01134 -0.00883 0.00013 0.34343 31 A15 -0.01640 -0.00895 0.00011 0.34432 32 A16 0.00100 -0.01359 0.00002 0.34438 33 A17 0.03055 -0.01102 -0.00017 0.34441 34 A18 0.18569 0.11557 -0.00009 0.34445 35 A19 -0.11685 -0.03077 -0.00001 0.34531 36 A20 0.03078 0.00303 -0.00015 0.34537 37 A21 -0.02843 0.00721 -0.00002 0.34598 38 A22 -0.01161 0.01261 -0.00102 0.35106 39 A23 0.00361 -0.00594 -0.00092 0.38258 40 A24 -0.00577 -0.00742 0.00196 0.39252 41 A25 0.13008 0.10911 -0.00084 0.41086 42 A26 0.01018 -0.00377 0.00035 0.45494 43 A27 -0.05436 -0.00393 0.000001000.00000 44 A28 -0.02256 -0.02292 0.000001000.00000 45 A29 -0.00238 -0.01759 0.000001000.00000 46 A30 -0.01326 -0.00295 0.000001000.00000 47 D1 -0.04835 -0.01388 0.000001000.00000 48 D2 -0.04863 -0.00709 0.000001000.00000 49 D3 -0.04806 -0.01746 0.000001000.00000 50 D4 0.04548 0.00696 0.000001000.00000 51 D5 0.04520 0.01375 0.000001000.00000 52 D6 0.04576 0.00337 0.000001000.00000 53 D7 0.00042 0.00111 0.000001000.00000 54 D8 0.00014 0.00791 0.000001000.00000 55 D9 0.00070 -0.00247 0.000001000.00000 56 D10 0.19085 0.07031 0.000001000.00000 57 D11 0.09516 0.06074 0.000001000.00000 58 D12 0.18345 0.02512 0.000001000.00000 59 D13 0.08776 0.01554 0.000001000.00000 60 D14 0.22333 0.10562 0.000001000.00000 61 D15 0.12764 0.09605 0.000001000.00000 62 D16 -0.14603 -0.06505 0.000001000.00000 63 D17 -0.09738 -0.06093 0.000001000.00000 64 D18 -0.06192 -0.00963 0.000001000.00000 65 D19 -0.01327 -0.00551 0.000001000.00000 66 D20 -0.19641 -0.11684 0.000001000.00000 67 D21 -0.14776 -0.11272 0.000001000.00000 68 D22 0.08478 0.12179 0.000001000.00000 69 D23 -0.16604 -0.03009 0.000001000.00000 70 D24 -0.08212 0.04371 0.000001000.00000 71 D25 0.17549 0.13135 0.000001000.00000 72 D26 -0.07533 -0.02054 0.000001000.00000 73 D27 0.00859 0.05327 0.000001000.00000 74 D28 0.00578 0.00282 0.000001000.00000 75 D29 0.02980 0.01431 0.000001000.00000 76 D30 0.00662 0.01025 0.000001000.00000 77 D31 -0.07243 -0.02463 0.000001000.00000 78 D32 -0.04842 -0.01313 0.000001000.00000 79 D33 -0.07159 -0.01719 0.000001000.00000 80 D34 0.04990 0.00509 0.000001000.00000 81 D35 0.07392 0.01658 0.000001000.00000 82 D36 0.05074 0.01252 0.000001000.00000 83 D37 0.05874 -0.04892 0.000001000.00000 84 D38 -0.03366 -0.10970 0.000001000.00000 85 D39 0.07083 0.00630 0.000001000.00000 86 D40 0.01179 -0.05277 0.000001000.00000 87 D41 -0.08062 -0.11356 0.000001000.00000 88 D42 0.02388 0.00245 0.000001000.00000 RFO step: Lambda0=5.552531969D-06 Lambda=-2.35603910D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02303884 RMS(Int)= 0.00078835 Iteration 2 RMS(Cart)= 0.00101065 RMS(Int)= 0.00040388 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00040388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16525 -0.00106 0.00000 -0.12571 -0.12573 4.03951 R2 2.02862 -0.00017 0.00000 -0.00031 -0.00031 2.02830 R3 2.02750 0.00007 0.00000 0.00128 0.00128 2.02878 R4 2.60210 0.00155 0.00000 0.00876 0.00872 2.61082 R5 2.02843 -0.00009 0.00000 -0.00050 -0.00050 2.02793 R6 2.02738 0.00016 0.00000 0.00116 0.00116 2.02854 R7 2.60151 0.00193 0.00000 0.00928 0.00931 2.61082 R8 2.60166 -0.00039 0.00000 0.00635 0.00630 2.60796 R9 2.03431 -0.00043 0.00000 0.00014 0.00014 2.03446 R10 2.02747 0.00008 0.00000 0.00111 0.00111 2.02857 R11 2.02866 -0.00017 0.00000 -0.00048 -0.00048 2.02818 R12 4.19010 -0.00039 0.00000 -0.11960 -0.11958 4.07052 R13 2.60197 -0.00060 0.00000 0.00698 0.00704 2.60901 R14 2.03428 -0.00044 0.00000 0.00011 0.00011 2.03438 R15 2.02743 0.00004 0.00000 0.00124 0.00124 2.02866 R16 2.02851 -0.00019 0.00000 -0.00034 -0.00034 2.02818 A1 1.56092 0.00113 0.00000 0.02399 0.02426 1.58518 A2 1.74651 0.00046 0.00000 0.02003 0.02025 1.76675 A3 1.77031 0.00065 0.00000 0.03387 0.03368 1.80398 A4 2.01518 -0.00008 0.00000 -0.01068 -0.01173 2.00345 A5 2.08603 -0.00059 0.00000 -0.01331 -0.01448 2.07155 A6 2.10300 -0.00027 0.00000 -0.00913 -0.01037 2.09263 A7 1.56343 0.00107 0.00000 0.01917 0.01948 1.58291 A8 1.74801 0.00050 0.00000 0.01669 0.01673 1.76474 A9 1.77123 0.00038 0.00000 0.03608 0.03594 1.80717 A10 2.01621 -0.00021 0.00000 -0.01165 -0.01246 2.00375 A11 2.08587 -0.00053 0.00000 -0.01330 -0.01443 2.07144 A12 2.10017 -0.00009 0.00000 -0.00626 -0.00731 2.09286 A13 2.12943 0.00041 0.00000 -0.00885 -0.00908 2.12034 A14 2.05400 -0.00033 0.00000 -0.00121 -0.00146 2.05254 A15 2.05375 -0.00031 0.00000 -0.00110 -0.00136 2.05238 A16 2.10242 -0.00017 0.00000 -0.00752 -0.00831 2.09411 A17 2.08632 -0.00040 0.00000 -0.01060 -0.01129 2.07503 A18 1.76814 0.00044 0.00000 0.03084 0.03065 1.79880 A19 2.01517 -0.00007 0.00000 -0.00741 -0.00797 2.00720 A20 1.75019 0.00028 0.00000 0.01406 0.01421 1.76440 A21 1.56019 0.00081 0.00000 0.01473 0.01495 1.57514 A22 2.12945 0.00048 0.00000 -0.01083 -0.01128 2.11817 A23 2.05418 -0.00035 0.00000 -0.00091 -0.00108 2.05311 A24 2.05347 -0.00037 0.00000 0.00020 0.00004 2.05351 A25 1.76365 0.00067 0.00000 0.03703 0.03692 1.80056 A26 1.74522 0.00037 0.00000 0.02150 0.02145 1.76667 A27 1.56382 0.00068 0.00000 0.01156 0.01181 1.57563 A28 2.10092 -0.00006 0.00000 -0.00495 -0.00618 2.09473 A29 2.08615 -0.00040 0.00000 -0.01160 -0.01252 2.07363 A30 2.01958 -0.00027 0.00000 -0.01323 -0.01395 2.00563 D1 0.00327 0.00003 0.00000 -0.00336 -0.00335 -0.00008 D2 2.02564 0.00007 0.00000 -0.01017 -0.01045 2.01519 D3 -2.09249 0.00029 0.00000 0.00193 0.00185 -2.09064 D4 -2.01745 -0.00014 0.00000 0.00140 0.00168 -2.01577 D5 0.00492 -0.00010 0.00000 -0.00541 -0.00542 -0.00050 D6 2.16998 0.00012 0.00000 0.00670 0.00687 2.17686 D7 2.09851 -0.00025 0.00000 -0.00797 -0.00776 2.09075 D8 -2.16230 -0.00021 0.00000 -0.01478 -0.01486 -2.17716 D9 0.00276 0.00001 0.00000 -0.00268 -0.00256 0.00019 D10 -1.20193 0.00123 0.00000 0.06229 0.06246 -1.13947 D11 1.61081 0.00038 0.00000 0.02347 0.02359 1.63439 D12 0.47197 0.00280 0.00000 0.10707 0.10673 0.57870 D13 -2.99848 0.00195 0.00000 0.06825 0.06785 -2.93063 D14 -3.10484 0.00032 0.00000 0.01795 0.01835 -3.08648 D15 -0.29210 -0.00054 0.00000 -0.02088 -0.02052 -0.31262 D16 1.20321 -0.00136 0.00000 -0.06686 -0.06694 1.13627 D17 -1.60923 -0.00048 0.00000 -0.02704 -0.02714 -1.63637 D18 -0.47415 -0.00269 0.00000 -0.10727 -0.10689 -0.58105 D19 2.99659 -0.00181 0.00000 -0.06744 -0.06710 2.92950 D20 3.10743 -0.00052 0.00000 -0.02404 -0.02428 3.08315 D21 0.29499 0.00037 0.00000 0.01578 0.01552 0.31051 D22 3.10270 -0.00064 0.00000 -0.02517 -0.02543 3.07727 D23 -0.47485 -0.00233 0.00000 -0.09352 -0.09331 -0.56816 D24 1.19698 -0.00122 0.00000 -0.06072 -0.06082 1.13616 D25 0.28992 0.00021 0.00000 0.01367 0.01346 0.30338 D26 2.99556 -0.00148 0.00000 -0.05469 -0.05442 2.94113 D27 -1.61580 -0.00036 0.00000 -0.02188 -0.02193 -1.63773 D28 0.00417 -0.00009 0.00000 -0.00322 -0.00339 0.00078 D29 2.16639 0.00021 0.00000 0.01178 0.01197 2.17836 D30 -2.09115 0.00010 0.00000 0.00222 0.00209 -2.08906 D31 -2.16301 -0.00016 0.00000 -0.01117 -0.01143 -2.17444 D32 -0.00080 0.00013 0.00000 0.00383 0.00394 0.00313 D33 2.02485 0.00002 0.00000 -0.00573 -0.00595 2.01890 D34 2.09933 -0.00027 0.00000 -0.00758 -0.00763 2.09170 D35 -2.02164 0.00002 0.00000 0.00742 0.00773 -2.01391 D36 0.00401 -0.00009 0.00000 -0.00214 -0.00215 0.00186 D37 -1.20311 0.00132 0.00000 0.06944 0.06954 -1.13358 D38 -3.09900 0.00043 0.00000 0.01970 0.01993 -3.07907 D39 0.47030 0.00242 0.00000 0.10192 0.10163 0.57194 D40 1.60945 0.00044 0.00000 0.02943 0.02953 1.63898 D41 -0.28644 -0.00044 0.00000 -0.02030 -0.02007 -0.30651 D42 -3.00032 0.00154 0.00000 0.06192 0.06162 -2.93869 Item Value Threshold Converged? Maximum Force 0.002798 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.097009 0.001800 NO RMS Displacement 0.023093 0.001200 NO Predicted change in Energy=-1.300610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.172926 -0.026380 0.042782 2 6 0 -3.611761 -0.558854 -1.316867 3 1 0 -4.470021 0.030275 0.851952 4 1 0 -5.773769 -0.915990 0.029920 5 1 0 -2.888182 -0.509209 -0.525925 6 1 0 -3.908692 -1.552529 -1.593919 7 6 0 -5.670661 1.148544 -0.486931 8 6 0 -4.903795 2.294423 -0.545912 9 1 0 -6.513502 1.077746 -1.152999 10 1 0 -5.293726 3.177309 -1.015822 11 1 0 -4.178679 2.473335 0.224868 12 6 0 -3.639675 0.455254 -2.254730 13 6 0 -3.329909 1.757041 -1.914832 14 1 0 -4.225072 0.296815 -3.144204 15 1 0 -3.414047 2.537788 -2.646819 16 1 0 -2.597750 1.931595 -1.149737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137618 0.000000 3 H 1.073332 2.405714 0.000000 4 H 1.073584 2.572093 1.808566 0.000000 5 H 2.403458 1.073136 2.166057 2.966656 0.000000 6 H 2.570254 1.073459 2.966925 2.553536 1.808471 7 C 1.381587 2.800549 2.117705 2.130743 3.239114 8 C 2.409381 3.225665 2.696026 3.375676 3.453035 9 H 2.108585 3.335478 3.048417 2.433410 4.006819 10 H 3.376219 4.108351 3.751119 4.251954 4.429115 11 H 2.696342 3.448553 2.539027 3.750978 3.335363 12 C 2.803817 1.381587 3.243695 3.413838 2.117474 13 C 3.226384 2.408397 3.454949 4.110913 2.694453 14 H 3.340623 2.108904 4.012519 3.734223 3.048333 15 H 4.111273 3.375953 4.432167 4.966065 3.749522 16 H 3.447796 2.694158 3.335742 4.425768 2.535945 6 7 8 9 10 6 H 0.000000 7 C 3.409656 0.000000 8 C 4.109451 1.380073 0.000000 9 H 3.727974 1.076587 2.107135 0.000000 10 H 4.962245 2.130186 1.073475 2.432044 0.000000 11 H 4.425885 2.118429 1.073269 3.049195 1.810586 12 C 2.130782 2.780408 2.810800 3.140093 3.417654 13 C 3.375089 2.808610 2.154028 3.343216 2.584948 14 H 2.433835 3.142653 3.346972 3.132357 3.737549 15 H 4.252525 3.418687 2.586963 3.737625 2.569499 16 H 3.748998 3.239640 2.411243 4.007766 2.972882 11 12 13 14 15 11 H 0.000000 12 C 3.242157 0.000000 13 C 2.410769 1.380628 0.000000 14 H 4.011239 1.076548 2.108300 0.000000 15 H 2.972440 2.131101 1.073522 2.434567 0.000000 16 H 2.163876 2.118065 1.073265 3.049357 1.809714 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 1.073055 -1.201454 -0.178917 2 6 0 -1.064556 -1.207092 -0.178862 3 1 0 1.088637 -1.265771 -1.250207 4 1 0 1.284531 -2.122544 0.330451 5 1 0 -1.077413 -1.271389 -1.249994 6 1 0 -1.268995 -2.129793 0.330199 7 6 0 1.389145 0.003834 0.417867 8 6 0 1.073807 1.207927 -0.178223 9 1 0 1.563430 0.003874 1.480254 10 1 0 1.277203 2.129403 0.333501 11 1 0 1.078862 1.273237 -1.249491 12 6 0 -1.391251 -0.004302 0.417248 13 6 0 -1.080210 1.201254 -0.179429 14 1 0 -1.568914 -0.005227 1.479034 15 1 0 -1.292284 2.122668 0.328969 16 1 0 -1.084996 1.264544 -1.250816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442696 3.7494240 2.3808913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8711279534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000621 0.000267 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602715758 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.001951636 -0.001532559 -0.001617519 2 6 -0.002256489 -0.000402677 0.002031556 3 1 -0.000729154 0.000055695 0.001362239 4 1 -0.000195452 -0.000046655 -0.000144658 5 1 0.001461213 -0.000677102 -0.000373074 6 1 -0.000011802 -0.000185756 -0.000275620 7 6 0.000084545 0.002351805 -0.000072081 8 6 -0.001189436 -0.001337182 -0.000319906 9 1 -0.000121887 0.000166815 0.000591539 10 1 -0.000011769 0.000051805 -0.000164804 11 1 -0.000638524 0.000704047 0.000969876 12 6 0.000585612 0.002587163 -0.000276295 13 6 -0.000286170 -0.001881049 -0.001127087 14 1 0.000600746 -0.000025028 -0.000050814 15 1 -0.000345895 0.000069623 -0.000058694 16 1 0.001102827 0.000101056 -0.000474659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587163 RMS 0.001005324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641083 RMS 0.000533776 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 --- -0.07718 0.00582 0.01407 0.01629 0.01962 Eigenvalues --- 0.02384 0.04084 0.04731 0.05172 0.05684 Eigenvalues --- 0.06304 0.06315 0.06555 0.06587 0.07272 Eigenvalues --- 0.07756 0.07947 0.08214 0.08314 0.08773 Eigenvalues --- 0.09020 0.09800 0.12918 0.14962 0.14991 Eigenvalues --- 0.15889 0.19210 0.23991 0.34338 0.34343 Eigenvalues --- 0.34432 0.34438 0.34442 0.34446 0.34531 Eigenvalues --- 0.34538 0.34598 0.35107 0.38238 0.39219 Eigenvalues --- 0.41090 0.455051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 R4 R7 D25 1 0.63968 -0.58731 -0.13553 -0.12997 0.12742 D22 R13 A9 D21 A3 1 0.12463 0.11979 -0.11514 -0.11358 -0.11278 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.37871 0.63968 -0.00201 -0.07718 2 R2 -0.00702 0.00698 -0.00004 0.00582 3 R3 -0.00739 0.00674 0.00003 0.01407 4 R4 -0.03996 -0.13553 -0.00098 0.01629 5 R5 -0.00691 0.00001 -0.00007 0.01962 6 R6 -0.00758 -0.00138 0.00004 0.02384 7 R7 -0.05100 -0.12997 -0.00012 0.04084 8 R8 0.03401 0.11046 -0.00024 0.04731 9 R9 -0.00371 -0.00294 0.00019 0.05172 10 R10 -0.00222 0.00677 -0.00090 0.05684 11 R11 -0.00266 0.00489 -0.00002 0.06304 12 R12 -0.58476 -0.58731 -0.00001 0.06315 13 R13 0.02012 0.11979 -0.00043 0.06555 14 R14 -0.00372 -0.00507 0.00038 0.06587 15 R15 -0.00205 -0.00131 0.00215 0.07272 16 R16 -0.00283 -0.00231 0.00022 0.07756 17 A1 0.00456 0.00631 0.00055 0.07947 18 A2 -0.03413 0.01701 -0.00009 0.08214 19 A3 -0.00762 -0.11278 0.00013 0.08314 20 A4 -0.10545 -0.01889 0.00019 0.08773 21 A5 0.05312 0.02764 0.00113 0.09020 22 A6 0.06624 0.03738 -0.00005 0.09800 23 A7 -0.05132 0.00119 -0.00094 0.12918 24 A8 -0.02137 0.00837 -0.00002 0.14962 25 A9 -0.03863 -0.11514 0.00000 0.14991 26 A10 0.01425 0.00932 -0.00013 0.15889 27 A11 0.02097 0.01938 0.00019 0.19210 28 A12 0.02050 0.02663 0.00179 0.23991 29 A13 -0.02550 0.01804 0.00041 0.34338 30 A14 -0.00616 -0.00922 -0.00006 0.34343 31 A15 -0.01426 -0.00902 0.00056 0.34432 32 A16 0.01750 -0.01524 0.00014 0.34438 33 A17 0.03612 -0.01258 0.00054 0.34442 34 A18 0.18406 0.10859 0.00037 0.34446 35 A19 -0.11752 -0.03090 0.00034 0.34531 36 A20 -0.04569 0.00151 0.00045 0.34538 37 A21 -0.02356 0.00494 -0.00001 0.34598 38 A22 -0.00387 0.01486 -0.00038 0.35107 39 A23 -0.00108 -0.00629 -0.00127 0.38238 40 A24 -0.01062 -0.00726 0.00206 0.39219 41 A25 0.13580 0.10170 -0.00103 0.41090 42 A26 0.00999 -0.00738 -0.00027 0.45505 43 A27 -0.04786 -0.00618 0.000001000.00000 44 A28 -0.03456 -0.02447 0.000001000.00000 45 A29 -0.00151 -0.01790 0.000001000.00000 46 A30 -0.01524 -0.00270 0.000001000.00000 47 D1 -0.05871 -0.01256 0.000001000.00000 48 D2 -0.05785 -0.00185 0.000001000.00000 49 D3 -0.06005 -0.01557 0.000001000.00000 50 D4 0.05217 0.00350 0.000001000.00000 51 D5 0.05302 0.01421 0.000001000.00000 52 D6 0.05082 0.00049 0.000001000.00000 53 D7 -0.00339 0.00073 0.000001000.00000 54 D8 -0.00253 0.01144 0.000001000.00000 55 D9 -0.00473 -0.00228 0.000001000.00000 56 D10 0.21567 0.05865 0.000001000.00000 57 D11 0.07270 0.05590 0.000001000.00000 58 D12 0.23366 0.00863 0.000001000.00000 59 D13 0.09069 0.00588 0.000001000.00000 60 D14 0.23181 0.09965 0.000001000.00000 61 D15 0.08884 0.09690 0.000001000.00000 62 D16 -0.14560 -0.05257 0.000001000.00000 63 D17 -0.09611 -0.05483 0.000001000.00000 64 D18 -0.06884 0.00752 0.000001000.00000 65 D19 -0.01936 0.00525 0.000001000.00000 66 D20 -0.18996 -0.11131 0.000001000.00000 67 D21 -0.14047 -0.11358 0.000001000.00000 68 D22 -0.03777 0.12463 0.000001000.00000 69 D23 -0.21101 -0.01284 0.000001000.00000 70 D24 -0.11954 0.05297 0.000001000.00000 71 D25 0.10356 0.12742 0.000001000.00000 72 D26 -0.06969 -0.01005 0.000001000.00000 73 D27 0.02178 0.05576 0.000001000.00000 74 D28 0.00659 0.00338 0.000001000.00000 75 D29 0.02752 0.01433 0.000001000.00000 76 D30 0.00228 0.00946 0.000001000.00000 77 D31 -0.06696 -0.02374 0.000001000.00000 78 D32 -0.04604 -0.01279 0.000001000.00000 79 D33 -0.07128 -0.01767 0.000001000.00000 80 D34 0.06303 0.00666 0.000001000.00000 81 D35 0.08396 0.01761 0.000001000.00000 82 D36 0.05872 0.01273 0.000001000.00000 83 D37 0.05520 -0.05889 0.000001000.00000 84 D38 -0.03756 -0.11046 0.000001000.00000 85 D39 0.07780 -0.01209 0.000001000.00000 86 D40 0.00763 -0.05642 0.000001000.00000 87 D41 -0.08513 -0.10799 0.000001000.00000 88 D42 0.03023 -0.00963 0.000001000.00000 RFO step: Lambda0=5.211472057D-05 Lambda=-2.05273267D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00767961 RMS(Int)= 0.00006425 Iteration 2 RMS(Cart)= 0.00005257 RMS(Int)= 0.00002553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03951 -0.00045 0.00000 0.00590 0.00591 4.04542 R2 2.02830 0.00055 0.00000 0.00223 0.00223 2.03054 R3 2.02878 0.00015 0.00000 0.00095 0.00095 2.02973 R4 2.61082 0.00151 0.00000 0.00067 0.00067 2.61149 R5 2.02793 0.00068 0.00000 0.00234 0.00234 2.03027 R6 2.02854 0.00025 0.00000 0.00090 0.00090 2.02945 R7 2.61082 0.00164 0.00000 0.00081 0.00081 2.61163 R8 2.60796 -0.00121 0.00000 0.00188 0.00188 2.60984 R9 2.03446 -0.00028 0.00000 -0.00054 -0.00054 2.03391 R10 2.02857 0.00012 0.00000 0.00080 0.00080 2.02937 R11 2.02818 0.00038 0.00000 0.00156 0.00156 2.02975 R12 4.07052 0.00156 0.00000 -0.02649 -0.02650 4.04403 R13 2.60901 -0.00152 0.00000 0.00117 0.00117 2.61018 R14 2.03438 -0.00028 0.00000 -0.00060 -0.00060 2.03378 R15 2.02866 0.00012 0.00000 0.00057 0.00057 2.02923 R16 2.02818 0.00043 0.00000 0.00152 0.00152 2.02970 A1 1.58518 0.00096 0.00000 0.01561 0.01560 1.60078 A2 1.76675 -0.00003 0.00000 0.00125 0.00125 1.76800 A3 1.80398 -0.00013 0.00000 -0.00077 -0.00078 1.80320 A4 2.00345 -0.00013 0.00000 -0.00416 -0.00421 1.99924 A5 2.07155 -0.00004 0.00000 0.00094 0.00089 2.07245 A6 2.09263 -0.00020 0.00000 -0.00444 -0.00445 2.08817 A7 1.58291 0.00111 0.00000 0.01696 0.01695 1.59986 A8 1.76474 0.00014 0.00000 0.00269 0.00268 1.76742 A9 1.80717 -0.00039 0.00000 -0.00217 -0.00218 1.80499 A10 2.00375 -0.00017 0.00000 -0.00326 -0.00335 2.00041 A11 2.07144 -0.00009 0.00000 -0.00005 -0.00009 2.07135 A12 2.09286 -0.00014 0.00000 -0.00493 -0.00494 2.08792 A13 2.12034 0.00086 0.00000 0.00252 0.00251 2.12285 A14 2.05254 -0.00043 0.00000 -0.00228 -0.00228 2.05026 A15 2.05238 -0.00042 0.00000 -0.00189 -0.00189 2.05049 A16 2.09411 -0.00005 0.00000 -0.00379 -0.00384 2.09027 A17 2.07503 0.00000 0.00000 -0.00126 -0.00137 2.07366 A18 1.79880 -0.00042 0.00000 0.00516 0.00515 1.80395 A19 2.00720 -0.00018 0.00000 -0.00526 -0.00534 2.00186 A20 1.76440 0.00005 0.00000 0.00278 0.00280 1.76721 A21 1.57514 0.00091 0.00000 0.01362 0.01361 1.58874 A22 2.11817 0.00101 0.00000 0.00305 0.00304 2.12121 A23 2.05311 -0.00044 0.00000 -0.00197 -0.00197 2.05114 A24 2.05351 -0.00053 0.00000 -0.00203 -0.00202 2.05149 A25 1.80056 -0.00035 0.00000 0.00452 0.00452 1.80508 A26 1.76667 -0.00011 0.00000 0.00143 0.00145 1.76812 A27 1.57563 0.00085 0.00000 0.01162 0.01161 1.58724 A28 2.09473 -0.00002 0.00000 -0.00434 -0.00437 2.09036 A29 2.07363 -0.00002 0.00000 -0.00078 -0.00085 2.07277 A30 2.00563 -0.00012 0.00000 -0.00327 -0.00333 2.00230 D1 -0.00008 0.00000 0.00000 -0.00203 -0.00204 -0.00212 D2 2.01519 0.00009 0.00000 -0.00130 -0.00128 2.01391 D3 -2.09064 -0.00016 0.00000 -0.00648 -0.00648 -2.09712 D4 -2.01577 -0.00008 0.00000 -0.00145 -0.00147 -2.01724 D5 -0.00050 0.00001 0.00000 -0.00072 -0.00071 -0.00121 D6 2.17686 -0.00024 0.00000 -0.00589 -0.00591 2.17094 D7 2.09075 0.00021 0.00000 0.00323 0.00323 2.09398 D8 -2.17716 0.00030 0.00000 0.00396 0.00399 -2.17317 D9 0.00019 0.00005 0.00000 -0.00121 -0.00121 -0.00102 D10 -1.13947 -0.00016 0.00000 0.00797 0.00796 -1.13150 D11 1.63439 -0.00024 0.00000 0.00248 0.00247 1.63687 D12 0.57870 0.00089 0.00000 0.02631 0.02630 0.60500 D13 -2.93063 0.00080 0.00000 0.02082 0.02081 -2.90982 D14 -3.08648 0.00007 0.00000 0.00909 0.00909 -3.07739 D15 -0.31262 -0.00002 0.00000 0.00360 0.00360 -0.30902 D16 1.13627 0.00023 0.00000 -0.00528 -0.00528 1.13099 D17 -1.63637 0.00024 0.00000 -0.00194 -0.00193 -1.63831 D18 -0.58105 -0.00083 0.00000 -0.02408 -0.02407 -0.60512 D19 2.92950 -0.00081 0.00000 -0.02074 -0.02073 2.90877 D20 3.08315 0.00006 0.00000 -0.00585 -0.00586 3.07729 D21 0.31051 0.00007 0.00000 -0.00251 -0.00252 0.30799 D22 3.07727 -0.00019 0.00000 0.00158 0.00155 3.07882 D23 -0.56816 -0.00077 0.00000 -0.02251 -0.02250 -0.59066 D24 1.13616 0.00007 0.00000 -0.00376 -0.00377 1.13239 D25 0.30338 -0.00010 0.00000 0.00714 0.00712 0.31050 D26 2.94113 -0.00068 0.00000 -0.01695 -0.01693 2.92420 D27 -1.63773 0.00016 0.00000 0.00181 0.00180 -1.63593 D28 0.00078 -0.00004 0.00000 -0.00091 -0.00091 -0.00013 D29 2.17836 -0.00025 0.00000 -0.00327 -0.00329 2.17507 D30 -2.08906 -0.00019 0.00000 -0.00390 -0.00392 -2.09298 D31 -2.17444 0.00017 0.00000 0.00005 0.00007 -2.17437 D32 0.00313 -0.00004 0.00000 -0.00231 -0.00231 0.00082 D33 2.01890 0.00001 0.00000 -0.00294 -0.00294 2.01596 D34 2.09170 0.00015 0.00000 0.00217 0.00220 2.09390 D35 -2.01391 -0.00006 0.00000 -0.00019 -0.00018 -2.01409 D36 0.00186 -0.00001 0.00000 -0.00082 -0.00082 0.00104 D37 -1.13358 -0.00019 0.00000 0.00304 0.00305 -1.13053 D38 -3.07907 0.00020 0.00000 0.00010 0.00012 -3.07895 D39 0.57194 0.00059 0.00000 0.01920 0.01919 0.59113 D40 1.63898 -0.00019 0.00000 -0.00029 -0.00028 1.63870 D41 -0.30651 0.00021 0.00000 -0.00322 -0.00321 -0.30972 D42 -2.93869 0.00060 0.00000 0.01587 0.01586 -2.92283 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.028692 0.001800 NO RMS Displacement 0.007680 0.001200 NO Predicted change in Energy=-7.706609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.173878 -0.027220 0.044588 2 6 0 -3.609566 -0.560711 -1.315967 3 1 0 -4.484531 0.025633 0.867135 4 1 0 -5.779928 -0.913809 0.026542 5 1 0 -2.873574 -0.521465 -0.534268 6 1 0 -3.907838 -1.552490 -1.600131 7 6 0 -5.668420 1.149670 -0.484680 8 6 0 -4.898099 2.294027 -0.550974 9 1 0 -6.511538 1.079204 -1.149969 10 1 0 -5.292431 3.175650 -1.020544 11 1 0 -4.182473 2.482126 0.227602 12 6 0 -3.637965 0.455812 -2.251829 13 6 0 -3.335070 1.759770 -1.911539 14 1 0 -4.222363 0.296584 -3.141431 15 1 0 -3.421953 2.536798 -2.647593 16 1 0 -2.592539 1.937583 -1.156119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140746 0.000000 3 H 1.074513 2.423901 0.000000 4 H 1.074086 2.576330 1.807541 0.000000 5 H 2.422964 1.074373 2.204185 2.985856 0.000000 6 H 2.575733 1.073937 2.985037 2.560995 1.807976 7 C 1.381943 2.802734 2.119541 2.128785 3.256734 8 C 2.412248 3.224138 2.706970 3.376590 3.467850 9 H 2.107243 3.337412 3.047537 2.427248 4.021941 10 H 3.377416 4.108492 3.760139 4.249437 4.444772 11 H 2.704292 3.459723 2.556286 3.758279 3.363811 12 C 2.804617 1.382015 3.260316 3.413919 2.118815 13 C 3.225055 2.411367 3.471242 4.108712 2.704420 14 H 3.340800 2.107794 4.026258 3.731905 3.047250 15 H 4.109898 3.376831 4.448408 4.961626 3.757636 16 H 3.459112 2.702105 3.365820 4.437181 2.551979 6 7 8 9 10 6 H 0.000000 7 C 3.412557 0.000000 8 C 4.108167 1.381065 0.000000 9 H 3.729304 1.076301 2.106603 0.000000 10 H 4.960678 2.129111 1.073896 2.428593 0.000000 11 H 4.437809 2.119155 1.074096 3.048022 1.808549 12 C 2.128572 2.779748 2.803547 3.140085 3.413332 13 C 3.375812 2.802261 2.140006 3.336631 2.574850 14 H 2.427675 3.142796 3.340190 3.133487 3.732591 15 H 4.249180 3.413052 2.575607 3.730012 2.560099 16 H 3.756031 3.245409 2.410158 4.011908 2.973316 11 12 13 14 15 11 H 0.000000 12 C 3.248078 0.000000 13 C 2.411599 1.381249 0.000000 14 H 4.016039 1.076228 2.107330 0.000000 15 H 2.974579 2.129270 1.073823 2.429628 0.000000 16 H 2.176947 2.118759 1.074071 3.048060 1.808723 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 1.073061 -1.204415 -0.177897 2 6 0 -1.067682 -1.207597 -0.178933 3 1 0 1.105904 -1.277954 -1.249387 4 1 0 1.284621 -2.121844 0.339044 5 1 0 -1.098281 -1.278947 -1.250498 6 1 0 -1.276369 -2.126255 0.336680 7 6 0 1.389270 0.002999 0.415341 8 6 0 1.067918 1.207828 -0.178344 9 1 0 1.564463 0.003626 1.477288 10 1 0 1.275725 2.127583 0.335580 11 1 0 1.087102 1.278263 -1.249956 12 6 0 -1.390473 -0.002187 0.415001 13 6 0 -1.072084 1.203766 -0.178426 14 1 0 -1.569017 -0.002769 1.476315 15 1 0 -1.284370 2.122917 0.334595 16 1 0 -1.089839 1.273017 -1.250116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372691 3.7563986 2.3804670 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8281268393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 -0.000056 0.000607 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602782278 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000356053 -0.000238686 0.000055206 2 6 -0.000082815 -0.000071195 0.000235851 3 1 0.000268845 -0.000087612 -0.000326195 4 1 0.000117536 0.000011112 -0.000346560 5 1 -0.000309843 -0.000000613 0.000301337 6 1 -0.000271096 0.000020516 0.000079942 7 6 0.000103771 0.000335459 -0.000030972 8 6 -0.000401035 -0.000137244 0.000351617 9 1 -0.000122159 0.000074023 0.000091141 10 1 0.000043059 -0.000126915 -0.000259759 11 1 -0.000321276 0.000193712 0.000315622 12 6 0.000096987 0.000484548 0.000240048 13 6 0.000346181 -0.000550481 -0.000296915 14 1 0.000056361 0.000016099 -0.000110287 15 1 -0.000297132 0.000058163 0.000028154 16 1 0.000416564 0.000019114 -0.000328231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550481 RMS 0.000242661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788820 RMS 0.000190143 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07046 0.00576 0.01124 0.01402 0.01962 Eigenvalues --- 0.02384 0.04109 0.04761 0.05224 0.05470 Eigenvalues --- 0.06278 0.06371 0.06595 0.06697 0.07384 Eigenvalues --- 0.07745 0.07946 0.08287 0.08316 0.08738 Eigenvalues --- 0.09208 0.09841 0.12886 0.14951 0.14976 Eigenvalues --- 0.15915 0.19238 0.23911 0.34338 0.34343 Eigenvalues --- 0.34430 0.34438 0.34442 0.34445 0.34532 Eigenvalues --- 0.34541 0.34598 0.35110 0.38218 0.39195 Eigenvalues --- 0.41093 0.455051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 R4 R7 D22 1 0.66977 -0.54362 -0.13717 -0.13126 0.12681 A9 A3 D21 D25 R13 1 -0.12323 -0.11992 -0.11835 0.11763 0.11592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.37905 0.66977 -0.00110 -0.07046 2 R2 -0.00662 0.00506 -0.00003 0.00576 3 R3 -0.00715 0.00549 -0.00022 0.01124 4 R4 -0.03953 -0.13717 -0.00001 0.01402 5 R5 -0.00650 -0.00143 -0.00002 0.01962 6 R6 -0.00734 -0.00197 0.00001 0.02384 7 R7 -0.05025 -0.13126 -0.00011 0.04109 8 R8 0.03405 0.10667 0.00022 0.04761 9 R9 -0.00370 -0.00277 0.00008 0.05224 10 R10 -0.00204 0.00604 0.00063 0.05470 11 R11 -0.00238 0.00417 0.00009 0.06278 12 R12 -0.58215 -0.54362 -0.00050 0.06371 13 R13 0.02027 0.11592 -0.00001 0.06595 14 R14 -0.00372 -0.00473 0.00041 0.06697 15 R15 -0.00189 -0.00171 0.00025 0.07384 16 R16 -0.00255 -0.00305 -0.00007 0.07745 17 A1 0.00761 -0.01902 -0.00007 0.07946 18 A2 -0.03475 0.00905 0.00010 0.08287 19 A3 -0.00735 -0.11992 0.00051 0.08316 20 A4 -0.10705 -0.00970 -0.00004 0.08738 21 A5 0.05389 0.03195 -0.00042 0.09208 22 A6 0.06638 0.04602 0.00024 0.09841 23 A7 -0.04786 -0.02515 -0.00035 0.12886 24 A8 -0.02066 -0.00108 -0.00013 0.14951 25 A9 -0.04015 -0.12323 -0.00001 0.14976 26 A10 0.01451 0.01735 -0.00017 0.15915 27 A11 0.02187 0.02554 0.00009 0.19238 28 A12 0.02001 0.03664 0.00040 0.23911 29 A13 -0.02611 0.02053 0.00003 0.34338 30 A14 -0.00653 -0.00866 -0.00008 0.34343 31 A15 -0.01425 -0.00812 0.00004 0.34430 32 A16 0.01694 -0.01106 0.00001 0.34438 33 A17 0.03457 -0.01115 0.00000 0.34442 34 A18 0.18343 0.09839 0.00005 0.34445 35 A19 -0.11911 -0.02448 -0.00003 0.34532 36 A20 -0.04562 -0.00420 -0.00008 0.34541 37 A21 -0.02162 -0.00821 -0.00001 0.34598 38 A22 -0.00319 0.01838 0.00006 0.35110 39 A23 -0.00152 -0.00651 -0.00010 0.38218 40 A24 -0.01080 -0.00750 0.00018 0.39195 41 A25 0.13448 0.09143 -0.00004 0.41093 42 A26 0.01085 -0.01414 -0.00022 0.45505 43 A27 -0.04557 -0.01599 0.000001000.00000 44 A28 -0.03541 -0.01872 0.000001000.00000 45 A29 -0.00278 -0.01683 0.000001000.00000 46 A30 -0.01584 0.00245 0.000001000.00000 47 D1 -0.06003 -0.00790 0.000001000.00000 48 D2 -0.05898 0.00388 0.000001000.00000 49 D3 -0.06194 -0.00603 0.000001000.00000 50 D4 0.05267 0.00538 0.000001000.00000 51 D5 0.05372 0.01717 0.000001000.00000 52 D6 0.05076 0.00726 0.000001000.00000 53 D7 -0.00293 -0.00076 0.000001000.00000 54 D8 -0.00188 0.01102 0.000001000.00000 55 D9 -0.00484 0.00111 0.000001000.00000 56 D10 0.21480 0.03900 0.000001000.00000 57 D11 0.07088 0.04828 0.000001000.00000 58 D12 0.23733 -0.04443 0.000001000.00000 59 D13 0.09342 -0.03514 0.000001000.00000 60 D14 0.23153 0.09022 0.000001000.00000 61 D15 0.08761 0.09950 0.000001000.00000 62 D16 -0.14385 -0.03632 0.000001000.00000 63 D17 -0.09481 -0.04769 0.000001000.00000 64 D18 -0.07043 0.05828 0.000001000.00000 65 D19 -0.02139 0.04692 0.000001000.00000 66 D20 -0.18831 -0.10698 0.000001000.00000 67 D21 -0.13927 -0.11835 0.000001000.00000 68 D22 -0.03849 0.12681 0.000001000.00000 69 D23 -0.21396 0.02268 0.000001000.00000 70 D24 -0.11963 0.06766 0.000001000.00000 71 D25 0.10388 0.11763 0.000001000.00000 72 D26 -0.07159 0.01351 0.000001000.00000 73 D27 0.02273 0.05848 0.000001000.00000 74 D28 0.00616 0.00548 0.000001000.00000 75 D29 0.02648 0.01600 0.000001000.00000 76 D30 0.00101 0.01325 0.000001000.00000 77 D31 -0.06749 -0.02040 0.000001000.00000 78 D32 -0.04718 -0.00988 0.000001000.00000 79 D33 -0.07265 -0.01263 0.000001000.00000 80 D34 0.06489 0.00707 0.000001000.00000 81 D35 0.08521 0.01759 0.000001000.00000 82 D36 0.05974 0.01484 0.000001000.00000 83 D37 0.05416 -0.07609 0.000001000.00000 84 D38 -0.03775 -0.11428 0.000001000.00000 85 D39 0.07875 -0.04644 0.000001000.00000 86 D40 0.00700 -0.06451 0.000001000.00000 87 D41 -0.08491 -0.10271 0.000001000.00000 88 D42 0.03159 -0.03487 0.000001000.00000 RFO step: Lambda0=1.714552066D-05 Lambda=-2.86052842D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267498 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04542 -0.00079 0.00000 0.00660 0.00661 4.05203 R2 2.03054 -0.00008 0.00000 -0.00006 -0.00006 2.03048 R3 2.02973 -0.00007 0.00000 -0.00003 -0.00003 2.02970 R4 2.61149 0.00017 0.00000 -0.00160 -0.00160 2.60989 R5 2.03027 0.00001 0.00000 0.00009 0.00009 2.03036 R6 2.02945 0.00004 0.00000 0.00016 0.00016 2.02960 R7 2.61163 0.00021 0.00000 -0.00160 -0.00160 2.61003 R8 2.60984 -0.00030 0.00000 0.00177 0.00177 2.61160 R9 2.03391 0.00003 0.00000 0.00017 0.00017 2.03408 R10 2.02937 -0.00001 0.00000 0.00018 0.00018 2.02955 R11 2.02975 0.00005 0.00000 0.00033 0.00033 2.03007 R12 4.04403 0.00067 0.00000 -0.01311 -0.01311 4.03092 R13 2.61018 -0.00034 0.00000 0.00171 0.00171 2.61189 R14 2.03378 0.00006 0.00000 0.00021 0.00021 2.03398 R15 2.02923 0.00005 0.00000 0.00023 0.00023 2.02946 R16 2.02970 0.00006 0.00000 0.00025 0.00025 2.02995 A1 1.60078 -0.00027 0.00000 -0.00344 -0.00344 1.59734 A2 1.76800 -0.00024 0.00000 -0.00313 -0.00313 1.76487 A3 1.80320 0.00015 0.00000 -0.00039 -0.00039 1.80281 A4 1.99924 0.00010 0.00000 0.00108 0.00107 2.00031 A5 2.07245 0.00016 0.00000 0.00292 0.00291 2.07536 A6 2.08817 -0.00008 0.00000 -0.00035 -0.00036 2.08781 A7 1.59986 -0.00021 0.00000 -0.00343 -0.00343 1.59644 A8 1.76742 -0.00019 0.00000 -0.00303 -0.00304 1.76438 A9 1.80499 -0.00001 0.00000 -0.00161 -0.00161 1.80338 A10 2.00041 0.00001 0.00000 0.00111 0.00110 2.00150 A11 2.07135 0.00018 0.00000 0.00330 0.00329 2.07464 A12 2.08792 0.00002 0.00000 -0.00015 -0.00016 2.08775 A13 2.12285 0.00016 0.00000 0.00032 0.00032 2.12317 A14 2.05026 -0.00012 0.00000 -0.00058 -0.00058 2.04968 A15 2.05049 -0.00005 0.00000 -0.00038 -0.00038 2.05011 A16 2.09027 -0.00004 0.00000 -0.00225 -0.00226 2.08802 A17 2.07366 0.00000 0.00000 -0.00035 -0.00037 2.07328 A18 1.80395 -0.00016 0.00000 0.00298 0.00298 1.80693 A19 2.00186 0.00000 0.00000 -0.00197 -0.00198 1.99988 A20 1.76721 -0.00001 0.00000 0.00004 0.00005 1.76725 A21 1.58874 0.00028 0.00000 0.00617 0.00616 1.59490 A22 2.12121 0.00026 0.00000 0.00121 0.00121 2.12242 A23 2.05114 -0.00016 0.00000 -0.00090 -0.00090 2.05023 A24 2.05149 -0.00011 0.00000 -0.00089 -0.00089 2.05060 A25 1.80508 -0.00018 0.00000 0.00218 0.00218 1.80726 A26 1.76812 -0.00007 0.00000 -0.00093 -0.00093 1.76719 A27 1.58724 0.00034 0.00000 0.00604 0.00604 1.59328 A28 2.09036 0.00002 0.00000 -0.00253 -0.00253 2.08783 A29 2.07277 -0.00002 0.00000 0.00021 0.00019 2.07297 A30 2.00230 -0.00004 0.00000 -0.00122 -0.00122 2.00108 D1 -0.00212 0.00004 0.00000 0.00011 0.00011 -0.00201 D2 2.01391 -0.00002 0.00000 0.00006 0.00006 2.01397 D3 -2.09712 -0.00008 0.00000 -0.00205 -0.00205 -2.09917 D4 -2.01724 0.00003 0.00000 0.00021 0.00020 -2.01704 D5 -0.00121 -0.00003 0.00000 0.00016 0.00016 -0.00105 D6 2.17094 -0.00009 0.00000 -0.00195 -0.00195 2.16899 D7 2.09398 0.00016 0.00000 0.00208 0.00208 2.09606 D8 -2.17317 0.00010 0.00000 0.00203 0.00203 -2.17114 D9 -0.00102 0.00004 0.00000 -0.00008 -0.00008 -0.00110 D10 -1.13150 -0.00003 0.00000 0.00355 0.00355 -1.12795 D11 1.63687 -0.00008 0.00000 0.00154 0.00153 1.63840 D12 0.60500 -0.00021 0.00000 0.00020 0.00020 0.60519 D13 -2.90982 -0.00026 0.00000 -0.00182 -0.00182 -2.91164 D14 -3.07739 0.00020 0.00000 0.00790 0.00790 -3.06949 D15 -0.30902 0.00015 0.00000 0.00588 0.00588 -0.30314 D16 1.13099 0.00006 0.00000 -0.00240 -0.00240 1.12859 D17 -1.63831 0.00010 0.00000 -0.00045 -0.00045 -1.63876 D18 -0.60512 0.00025 0.00000 0.00153 0.00154 -0.60358 D19 2.90877 0.00029 0.00000 0.00348 0.00349 2.91226 D20 3.07729 -0.00018 0.00000 -0.00739 -0.00739 3.06990 D21 0.30799 -0.00014 0.00000 -0.00544 -0.00544 0.30255 D22 3.07882 -0.00026 0.00000 -0.00050 -0.00050 3.07832 D23 -0.59066 -0.00035 0.00000 -0.01055 -0.01054 -0.60120 D24 1.13239 -0.00012 0.00000 -0.00158 -0.00158 1.13081 D25 0.31050 -0.00019 0.00000 0.00156 0.00156 0.31205 D26 2.92420 -0.00028 0.00000 -0.00849 -0.00848 2.91572 D27 -1.63593 -0.00005 0.00000 0.00048 0.00048 -1.63545 D28 -0.00013 -0.00003 0.00000 -0.00041 -0.00041 -0.00053 D29 2.17507 -0.00011 0.00000 -0.00272 -0.00272 2.17234 D30 -2.09298 -0.00008 0.00000 -0.00269 -0.00270 -2.09568 D31 -2.17437 0.00008 0.00000 0.00085 0.00086 -2.17351 D32 0.00082 0.00001 0.00000 -0.00146 -0.00146 -0.00064 D33 2.01596 0.00003 0.00000 -0.00143 -0.00143 2.01452 D34 2.09390 0.00002 0.00000 0.00145 0.00146 2.09536 D35 -2.01409 -0.00005 0.00000 -0.00086 -0.00085 -2.01495 D36 0.00104 -0.00003 0.00000 -0.00083 -0.00082 0.00021 D37 -1.13053 0.00004 0.00000 0.00076 0.00076 -1.12977 D38 -3.07895 0.00024 0.00000 0.00160 0.00161 -3.07734 D39 0.59113 0.00033 0.00000 0.00928 0.00928 0.60041 D40 1.63870 -0.00001 0.00000 -0.00119 -0.00119 1.63751 D41 -0.30972 0.00019 0.00000 -0.00035 -0.00034 -0.31006 D42 -2.92283 0.00028 0.00000 0.00733 0.00733 -2.91550 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.009396 0.001800 NO RMS Displacement 0.002674 0.001200 NO Predicted change in Energy=-5.767318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.174899 -0.026818 0.045572 2 6 0 -3.607642 -0.561521 -1.316620 3 1 0 -4.483535 0.022340 0.866613 4 1 0 -5.780355 -0.913697 0.023166 5 1 0 -2.874973 -0.524251 -0.531643 6 1 0 -3.910103 -1.552044 -1.601047 7 6 0 -5.667835 1.149817 -0.483547 8 6 0 -4.895032 2.293434 -0.553137 9 1 0 -6.511517 1.079613 -1.148295 10 1 0 -5.290782 3.173975 -1.023758 11 1 0 -4.184086 2.485820 0.228910 12 6 0 -3.636712 0.455680 -2.250476 13 6 0 -3.336955 1.761070 -1.909225 14 1 0 -4.221328 0.296419 -3.140063 15 1 0 -3.426925 2.536583 -2.646680 16 1 0 -2.589487 1.940742 -1.158944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144241 0.000000 3 H 1.074481 2.423755 0.000000 4 H 1.074072 2.576768 1.808123 0.000000 5 H 2.422866 1.074421 2.200307 2.983408 0.000000 6 H 2.576311 1.074020 2.982760 2.558006 1.808723 7 C 1.381095 2.804832 2.120543 2.127794 3.256516 8 C 2.412540 3.223515 2.709777 3.376627 3.467052 9 H 2.106195 3.339782 3.048015 2.424913 4.022076 10 H 3.376681 4.107634 3.762706 4.247916 4.444681 11 H 2.707153 3.465146 2.562240 3.761266 3.369384 12 C 2.805470 1.381170 3.259009 3.411722 2.120118 13 C 3.224254 2.412235 3.470317 4.105936 2.708108 14 H 3.340966 2.106565 4.024590 3.728399 3.047955 15 H 4.107878 3.376383 4.447591 4.956928 3.761215 16 H 3.465041 2.706071 3.372027 4.441491 2.559531 6 7 8 9 10 6 H 0.000000 7 C 3.411522 0.000000 8 C 4.105594 1.382001 0.000000 9 H 3.727997 1.076391 2.107273 0.000000 10 H 4.957297 2.128664 1.073990 2.427355 0.000000 11 H 4.441640 2.119908 1.074269 3.048122 1.807626 12 C 2.127783 2.780166 2.800298 3.141432 3.410265 13 C 3.376418 2.799855 2.133070 3.334853 2.568617 14 H 2.425335 3.142888 3.336784 3.134565 3.728646 15 H 4.247785 3.409390 2.568536 3.725939 2.552275 16 H 3.760191 3.249300 2.409758 4.015467 2.972564 11 12 13 14 15 11 H 0.000000 12 C 3.250915 0.000000 13 C 2.411331 1.382153 0.000000 14 H 4.018065 1.076338 2.107671 0.000000 15 H 2.974036 2.128648 1.073944 2.427516 0.000000 16 H 2.183117 2.119795 1.074203 3.048202 1.808228 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 1.073544 -1.205289 -0.177893 2 6 0 -1.070697 -1.207055 -0.179001 3 1 0 1.102680 -1.281677 -1.249259 4 1 0 1.281174 -2.122105 0.341693 5 1 0 -1.097627 -1.281327 -1.250514 6 1 0 -1.276830 -2.124801 0.339429 7 6 0 1.389813 0.001674 0.414251 8 6 0 1.065244 1.207237 -0.178372 9 1 0 1.566117 0.002070 1.476106 10 1 0 1.274083 2.125803 0.337454 11 1 0 1.090890 1.280535 -1.249831 12 6 0 -1.390351 -0.001361 0.414088 13 6 0 -1.067825 1.205178 -0.178016 14 1 0 -1.568445 -0.001985 1.475590 15 1 0 -1.278190 2.122984 0.338447 16 1 0 -1.092225 1.278197 -1.249457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358773 3.7596126 2.3808919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8442879779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 -0.000094 0.000418 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802855 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000988309 0.000572780 0.000571962 2 6 0.000712108 0.000098481 -0.001083515 3 1 0.000282180 0.000019966 -0.000444469 4 1 0.000112858 0.000010307 -0.000173026 5 1 -0.000380186 0.000134531 0.000167365 6 1 -0.000102253 0.000050827 0.000115941 7 6 0.000059676 -0.001138898 0.000181504 8 6 0.000787620 0.000508061 -0.000335497 9 1 -0.000022747 0.000069232 0.000051662 10 1 -0.000005659 -0.000075810 -0.000159978 11 1 -0.000245166 0.000043859 0.000247871 12 6 -0.000135825 -0.000957046 0.000604059 13 6 -0.000382888 0.000658062 0.000551069 14 1 0.000038627 0.000038183 -0.000030878 15 1 -0.000081899 0.000032618 0.000007658 16 1 0.000351862 -0.000065153 -0.000271729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138898 RMS 0.000426808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692467 RMS 0.000181960 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08765 0.00586 0.01400 0.01588 0.01969 Eigenvalues --- 0.02395 0.03940 0.04271 0.05239 0.05368 Eigenvalues --- 0.06154 0.06277 0.06595 0.06646 0.07434 Eigenvalues --- 0.07759 0.07950 0.08208 0.08291 0.08735 Eigenvalues --- 0.09204 0.09821 0.12771 0.14940 0.14969 Eigenvalues --- 0.15914 0.19249 0.23816 0.34336 0.34342 Eigenvalues --- 0.34432 0.34438 0.34441 0.34444 0.34532 Eigenvalues --- 0.34540 0.34598 0.35110 0.38238 0.39264 Eigenvalues --- 0.41097 0.455041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 R4 R7 R13 1 0.60967 -0.58042 -0.15382 -0.15141 0.13632 R8 D20 D21 D14 A9 1 0.13057 -0.12891 -0.12538 0.11761 -0.11358 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.37986 0.60967 0.00098 -0.08765 2 R2 -0.00658 -0.00289 -0.00005 0.00586 3 R3 -0.00709 0.00202 0.00004 0.01400 4 R4 -0.03943 -0.15382 -0.00037 0.01588 5 R5 -0.00643 -0.00725 0.00005 0.01969 6 R6 -0.00726 -0.00339 0.00002 0.02395 7 R7 -0.05025 -0.15141 0.00044 0.03940 8 R8 0.03421 0.13057 -0.00037 0.04271 9 R9 -0.00364 -0.00266 -0.00005 0.05239 10 R10 -0.00198 0.00687 0.00001 0.05368 11 R11 -0.00229 0.00618 -0.00023 0.06154 12 R12 -0.58118 -0.58042 -0.00004 0.06277 13 R13 0.02040 0.13632 0.00000 0.06595 14 R14 -0.00366 -0.00350 0.00007 0.06646 15 R15 -0.00182 0.00079 0.00013 0.07434 16 R16 -0.00248 0.00040 0.00000 0.07759 17 A1 0.00829 -0.05479 -0.00001 0.07950 18 A2 -0.03480 -0.00432 0.00027 0.08208 19 A3 -0.00746 -0.10355 -0.00004 0.08291 20 A4 -0.10782 0.00105 0.00002 0.08735 21 A5 0.05417 0.03849 -0.00010 0.09204 22 A6 0.06632 0.04393 0.00019 0.09821 23 A7 -0.04759 -0.05549 -0.00019 0.12771 24 A8 -0.02082 -0.01166 -0.00003 0.14940 25 A9 -0.04070 -0.11358 -0.00001 0.14969 26 A10 0.01424 0.01836 -0.00009 0.15914 27 A11 0.02194 0.03475 0.00002 0.19249 28 A12 0.01956 0.04028 0.00019 0.23816 29 A13 -0.02632 0.02282 0.00004 0.34336 30 A14 -0.00669 -0.01048 -0.00006 0.34342 31 A15 -0.01425 -0.01296 -0.00006 0.34432 32 A16 0.01680 -0.02454 0.00000 0.34438 33 A17 0.03382 -0.02110 0.00007 0.34441 34 A18 0.18330 0.10377 -0.00011 0.34444 35 A19 -0.11983 -0.02803 -0.00002 0.34532 36 A20 -0.04577 -0.00922 -0.00015 0.34540 37 A21 -0.02072 0.04470 -0.00001 0.34598 38 A22 -0.00290 0.02748 -0.00004 0.35110 39 A23 -0.00176 -0.01164 0.00037 0.38238 40 A24 -0.01087 -0.01577 -0.00083 0.39264 41 A25 0.13386 0.09545 0.00056 0.41097 42 A26 0.01117 -0.01911 0.00001 0.45504 43 A27 -0.04455 0.04490 0.000001000.00000 44 A28 -0.03574 -0.02900 0.000001000.00000 45 A29 -0.00328 -0.02504 0.000001000.00000 46 A30 -0.01609 -0.00919 0.000001000.00000 47 D1 -0.06022 -0.00399 0.000001000.00000 48 D2 -0.05907 0.00070 0.000001000.00000 49 D3 -0.06251 -0.00514 0.000001000.00000 50 D4 0.05282 0.00808 0.000001000.00000 51 D5 0.05398 0.01277 0.000001000.00000 52 D6 0.05053 0.00693 0.000001000.00000 53 D7 -0.00268 0.00283 0.000001000.00000 54 D8 -0.00153 0.00752 0.000001000.00000 55 D9 -0.00497 0.00168 0.000001000.00000 56 D10 0.21441 0.06039 0.000001000.00000 57 D11 0.07020 0.05547 0.000001000.00000 58 D12 0.23768 -0.05402 0.000001000.00000 59 D13 0.09346 -0.05894 0.000001000.00000 60 D14 0.23148 0.11761 0.000001000.00000 61 D15 0.08726 0.11269 0.000001000.00000 62 D16 -0.14300 -0.05379 0.000001000.00000 63 D17 -0.09414 -0.05027 0.000001000.00000 64 D18 -0.06938 0.06852 0.000001000.00000 65 D19 -0.02051 0.07205 0.000001000.00000 66 D20 -0.18819 -0.12891 0.000001000.00000 67 D21 -0.13932 -0.12538 0.000001000.00000 68 D22 -0.03888 0.09238 0.000001000.00000 69 D23 -0.21533 -0.06554 0.000001000.00000 70 D24 -0.11947 0.04240 0.000001000.00000 71 D25 0.10383 0.09679 0.000001000.00000 72 D26 -0.07263 -0.06112 0.000001000.00000 73 D27 0.02323 0.04681 0.000001000.00000 74 D28 0.00605 0.00155 0.000001000.00000 75 D29 0.02579 0.00011 0.000001000.00000 76 D30 0.00032 -0.00123 0.000001000.00000 77 D31 -0.06749 -0.00957 0.000001000.00000 78 D32 -0.04775 -0.01101 0.000001000.00000 79 D33 -0.07323 -0.01235 0.000001000.00000 80 D34 0.06590 0.00997 0.000001000.00000 81 D35 0.08564 0.00853 0.000001000.00000 82 D36 0.06017 0.00719 0.000001000.00000 83 D37 0.05364 -0.05355 0.000001000.00000 84 D38 -0.03762 -0.08313 0.000001000.00000 85 D39 0.07924 0.04826 0.000001000.00000 86 D40 0.00662 -0.05624 0.000001000.00000 87 D41 -0.08464 -0.08581 0.000001000.00000 88 D42 0.03223 0.04558 0.000001000.00000 RFO step: Lambda0=1.092406380D-05 Lambda=-2.38021907D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400173 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05203 0.00031 0.00000 -0.01347 -0.01348 4.03855 R2 2.03048 -0.00016 0.00000 -0.00064 -0.00064 2.02983 R3 2.02970 -0.00007 0.00000 -0.00032 -0.00032 2.02938 R4 2.60989 -0.00065 0.00000 0.00087 0.00087 2.61076 R5 2.03036 -0.00013 0.00000 -0.00041 -0.00041 2.02995 R6 2.02960 -0.00005 0.00000 -0.00010 -0.00010 2.02951 R7 2.61003 -0.00069 0.00000 0.00039 0.00039 2.61042 R8 2.61160 0.00063 0.00000 0.00032 0.00032 2.61192 R9 2.03408 -0.00002 0.00000 0.00005 0.00005 2.03414 R10 2.02955 0.00001 0.00000 -0.00002 -0.00002 2.02953 R11 2.03007 0.00003 0.00000 0.00010 0.00010 2.03017 R12 4.03092 -0.00034 0.00000 0.00559 0.00559 4.03651 R13 2.61189 0.00055 0.00000 -0.00007 -0.00007 2.61182 R14 2.03398 0.00000 0.00000 0.00016 0.00016 2.03415 R15 2.02946 0.00003 0.00000 0.00021 0.00021 2.02967 R16 2.02995 0.00004 0.00000 0.00033 0.00033 2.03028 A1 1.59734 -0.00026 0.00000 -0.00387 -0.00387 1.59347 A2 1.76487 -0.00009 0.00000 -0.00091 -0.00091 1.76396 A3 1.80281 -0.00002 0.00000 0.00269 0.00269 1.80550 A4 2.00031 0.00009 0.00000 0.00136 0.00135 2.00166 A5 2.07536 0.00006 0.00000 -0.00007 -0.00007 2.07529 A6 2.08781 0.00004 0.00000 -0.00031 -0.00031 2.08751 A7 1.59644 -0.00020 0.00000 -0.00290 -0.00290 1.59354 A8 1.76438 -0.00008 0.00000 -0.00033 -0.00033 1.76406 A9 1.80338 -0.00008 0.00000 0.00220 0.00220 1.80559 A10 2.00150 0.00002 0.00000 0.00005 0.00005 2.00156 A11 2.07464 0.00006 0.00000 0.00024 0.00024 2.07488 A12 2.08775 0.00009 0.00000 0.00012 0.00012 2.08787 A13 2.12317 0.00010 0.00000 -0.00028 -0.00028 2.12289 A14 2.04968 -0.00005 0.00000 0.00054 0.00054 2.05022 A15 2.05011 -0.00005 0.00000 -0.00025 -0.00025 2.04986 A16 2.08802 -0.00002 0.00000 -0.00163 -0.00163 2.08638 A17 2.07328 -0.00008 0.00000 -0.00024 -0.00024 2.07304 A18 1.80693 -0.00004 0.00000 -0.00122 -0.00122 1.80570 A19 1.99988 0.00004 0.00000 -0.00010 -0.00010 1.99978 A20 1.76725 -0.00004 0.00000 -0.00126 -0.00127 1.76599 A21 1.59490 0.00022 0.00000 0.00678 0.00678 1.60168 A22 2.12242 0.00016 0.00000 0.00036 0.00036 2.12279 A23 2.05023 -0.00008 0.00000 0.00014 0.00014 2.05037 A24 2.05060 -0.00008 0.00000 -0.00052 -0.00052 2.05008 A25 1.80726 -0.00004 0.00000 -0.00130 -0.00130 1.80595 A26 1.76719 -0.00005 0.00000 -0.00101 -0.00101 1.76618 A27 1.59328 0.00029 0.00000 0.00763 0.00763 1.60091 A28 2.08783 0.00002 0.00000 -0.00166 -0.00166 2.08616 A29 2.07297 -0.00009 0.00000 0.00032 0.00031 2.07328 A30 2.00108 -0.00003 0.00000 -0.00116 -0.00116 1.99992 D1 -0.00201 0.00004 0.00000 -0.00074 -0.00074 -0.00275 D2 2.01397 0.00000 0.00000 -0.00139 -0.00138 2.01259 D3 -2.09917 0.00004 0.00000 -0.00052 -0.00051 -2.09969 D4 -2.01704 0.00001 0.00000 -0.00113 -0.00113 -2.01817 D5 -0.00105 -0.00002 0.00000 -0.00177 -0.00178 -0.00283 D6 2.16899 0.00002 0.00000 -0.00091 -0.00091 2.16808 D7 2.09606 0.00002 0.00000 -0.00148 -0.00148 2.09458 D8 -2.17114 -0.00002 0.00000 -0.00213 -0.00213 -2.17327 D9 -0.00110 0.00002 0.00000 -0.00126 -0.00126 -0.00236 D10 -1.12795 0.00000 0.00000 0.00113 0.00113 -1.12682 D11 1.63840 0.00000 0.00000 0.00113 0.00113 1.63953 D12 0.60519 -0.00031 0.00000 -0.00190 -0.00190 0.60330 D13 -2.91164 -0.00030 0.00000 -0.00189 -0.00189 -2.91353 D14 -3.06949 0.00011 0.00000 0.00052 0.00052 -3.06898 D15 -0.30314 0.00012 0.00000 0.00052 0.00052 -0.30262 D16 1.12859 0.00003 0.00000 0.00048 0.00047 1.12907 D17 -1.63876 0.00002 0.00000 0.00065 0.00065 -1.63811 D18 -0.60358 0.00029 0.00000 0.00252 0.00252 -0.60105 D19 2.91226 0.00028 0.00000 0.00270 0.00270 2.91495 D20 3.06990 -0.00008 0.00000 0.00167 0.00167 3.07157 D21 0.30255 -0.00010 0.00000 0.00184 0.00184 0.30439 D22 3.07832 -0.00009 0.00000 -0.00484 -0.00483 3.07348 D23 -0.60120 -0.00021 0.00000 -0.00885 -0.00885 -0.61005 D24 1.13081 0.00000 0.00000 -0.00161 -0.00160 1.12921 D25 0.31205 -0.00010 0.00000 -0.00500 -0.00500 0.30705 D26 2.91572 -0.00022 0.00000 -0.00902 -0.00902 2.90670 D27 -1.63545 -0.00001 0.00000 -0.00177 -0.00177 -1.63723 D28 -0.00053 -0.00002 0.00000 -0.00173 -0.00172 -0.00226 D29 2.17234 -0.00003 0.00000 -0.00452 -0.00452 2.16782 D30 -2.09568 0.00000 0.00000 -0.00406 -0.00407 -2.09975 D31 -2.17351 0.00004 0.00000 0.00112 0.00112 -2.17240 D32 -0.00064 0.00002 0.00000 -0.00168 -0.00168 -0.00231 D33 2.01452 0.00005 0.00000 -0.00122 -0.00122 2.01330 D34 2.09536 -0.00004 0.00000 -0.00020 -0.00020 2.09516 D35 -2.01495 -0.00006 0.00000 -0.00300 -0.00300 -2.01794 D36 0.00021 -0.00003 0.00000 -0.00254 -0.00254 -0.00233 D37 -1.12977 -0.00004 0.00000 0.00279 0.00279 -1.12697 D38 -3.07734 0.00004 0.00000 0.00577 0.00577 -3.07157 D39 0.60041 0.00026 0.00000 0.01119 0.01119 0.61160 D40 1.63751 -0.00003 0.00000 0.00276 0.00276 1.64027 D41 -0.31006 0.00005 0.00000 0.00574 0.00574 -0.30433 D42 -2.91550 0.00027 0.00000 0.01116 0.01116 -2.90434 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.015081 0.001800 NO RMS Displacement 0.004001 0.001200 NO Predicted change in Energy=-6.444406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.173317 -0.028229 0.042630 2 6 0 -3.610191 -0.560723 -1.313956 3 1 0 -4.479751 0.019399 0.861458 4 1 0 -5.778376 -0.915123 0.018346 5 1 0 -2.880432 -0.522387 -0.526622 6 1 0 -3.912039 -1.551551 -1.597778 7 6 0 -5.667631 1.149835 -0.483217 8 6 0 -4.895031 2.293906 -0.550964 9 1 0 -6.512185 1.081421 -1.147090 10 1 0 -5.291351 3.173302 -1.023219 11 1 0 -4.189010 2.488472 0.235067 12 6 0 -3.636486 0.455403 -2.249369 13 6 0 -3.335588 1.760960 -1.909910 14 1 0 -4.220101 0.295906 -3.139675 15 1 0 -3.429173 2.535001 -2.648625 16 1 0 -2.581506 1.941570 -1.166252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137110 0.000000 3 H 1.074142 2.413524 0.000000 4 H 1.073902 2.569369 1.808479 0.000000 5 H 2.413620 1.074202 2.185891 2.974779 0.000000 6 H 2.569489 1.073969 2.972881 2.549532 1.808526 7 C 1.381556 2.801642 2.120635 2.127882 3.250644 8 C 2.412905 3.222092 2.709386 3.376726 3.462760 9 H 2.106970 3.338570 3.048433 2.425470 4.018309 10 H 3.376355 4.105334 3.762686 4.247031 4.440412 11 H 2.709184 3.468730 2.563829 3.762647 3.370136 12 C 2.801609 1.381377 3.252451 3.407135 2.120270 13 C 3.223485 2.412629 3.467365 4.104486 2.708196 14 H 3.337777 2.106907 4.019072 3.723964 3.048337 15 H 4.105490 3.376035 4.444396 4.953266 3.761866 16 H 3.472606 2.709516 3.377822 4.447915 2.563117 6 7 8 9 10 6 H 0.000000 7 C 3.409082 0.000000 8 C 4.104831 1.382171 0.000000 9 H 3.727791 1.076420 2.107290 0.000000 10 H 4.955488 2.127817 1.073980 2.425231 0.000000 11 H 4.444977 2.119953 1.074321 3.047506 1.807604 12 C 2.127996 2.779762 2.801537 3.142699 3.410132 13 C 3.376752 2.801312 2.136031 3.336830 2.570202 14 H 2.425994 3.143455 3.339006 3.137049 3.729125 15 H 4.247040 3.408573 2.570419 3.724576 2.552858 16 H 3.762769 3.258457 2.419735 4.023737 2.980080 11 12 13 14 15 11 H 0.000000 12 C 3.257464 0.000000 13 C 2.420439 1.382118 0.000000 14 H 4.024574 1.076425 2.107384 0.000000 15 H 2.982482 2.127701 1.074057 2.424921 0.000000 16 H 2.201559 2.120098 1.074377 3.047556 1.807796 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 1.070425 -1.205177 -0.177287 2 6 0 -1.066682 -1.207375 -0.179475 3 1 0 1.095951 -1.281648 -1.248400 4 1 0 1.276991 -2.121715 0.342860 5 1 0 -1.089939 -1.280954 -1.250902 6 1 0 -1.272533 -2.125846 0.337677 7 6 0 1.389868 0.001986 0.413825 8 6 0 1.066197 1.207723 -0.179327 9 1 0 1.568047 0.003268 1.475395 10 1 0 1.273938 2.125312 0.338656 11 1 0 1.098250 1.282178 -1.250586 12 6 0 -1.389891 -0.002450 0.413731 13 6 0 -1.069831 1.205251 -0.177260 14 1 0 -1.568995 -0.003651 1.475151 15 1 0 -1.278912 2.121185 0.343266 16 1 0 -1.103308 1.282127 -1.248360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350808 3.7633524 2.3819673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8715164598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 -0.000082 -0.000176 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602795506 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000778000 0.000499256 0.000113242 2 6 0.000426694 -0.000040781 -0.000771733 3 1 -0.000028887 0.000103359 0.000061801 4 1 -0.000027937 -0.000042507 0.000060002 5 1 0.000085922 0.000033273 -0.000078172 6 1 -0.000003927 -0.000003521 0.000023801 7 6 0.000272284 -0.000489180 0.000184417 8 6 -0.000053152 0.000152011 0.000009670 9 1 0.000086002 -0.000061225 -0.000024838 10 1 0.000061385 0.000016270 -0.000129044 11 1 0.000346189 -0.000140777 -0.000198609 12 6 -0.000004035 -0.000374748 0.000318261 13 6 0.000042787 0.000263052 -0.000033360 14 1 -0.000070677 -0.000006574 0.000113472 15 1 -0.000058547 0.000038220 0.000061791 16 1 -0.000296102 0.000053870 0.000289299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778000 RMS 0.000240797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662119 RMS 0.000143164 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08862 0.00465 0.01166 0.01403 0.01966 Eigenvalues --- 0.02371 0.03772 0.04185 0.05248 0.05530 Eigenvalues --- 0.06262 0.06485 0.06601 0.07086 0.07586 Eigenvalues --- 0.07781 0.07958 0.08285 0.08541 0.08736 Eigenvalues --- 0.09219 0.09788 0.12714 0.14939 0.14969 Eigenvalues --- 0.15916 0.19255 0.23766 0.34334 0.34343 Eigenvalues --- 0.34430 0.34438 0.34438 0.34442 0.34534 Eigenvalues --- 0.34534 0.34598 0.35112 0.38225 0.39119 Eigenvalues --- 0.41048 0.455351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 R4 R7 D23 1 0.58789 -0.54016 0.15110 0.15041 0.13923 R13 D14 D39 R8 D20 1 -0.13852 -0.13641 -0.13488 -0.13381 0.13352 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.37832 -0.54016 -0.00069 -0.08862 2 R2 -0.00668 0.00496 0.00013 0.00465 3 R3 -0.00716 -0.00132 0.00026 0.01166 4 R4 -0.03936 0.15110 -0.00005 0.01403 5 R5 -0.00651 0.00834 -0.00002 0.01966 6 R6 -0.00730 0.00323 0.00005 0.02371 7 R7 -0.05021 0.15041 0.00020 0.03772 8 R8 0.03418 -0.13381 0.00007 0.04185 9 R9 -0.00365 0.00225 0.00001 0.05248 10 R10 -0.00200 -0.00758 -0.00010 0.05530 11 R11 -0.00230 -0.00773 -0.00002 0.06262 12 R12 -0.58171 0.58789 0.00018 0.06485 13 R13 0.02037 -0.13852 -0.00001 0.06601 14 R14 -0.00365 0.00260 -0.00039 0.07086 15 R15 -0.00181 -0.00227 0.00039 0.07586 16 R16 -0.00245 -0.00252 -0.00015 0.07781 17 A1 0.00764 0.07800 -0.00005 0.07958 18 A2 -0.03472 0.01132 -0.00003 0.08285 19 A3 -0.00743 0.08702 0.00066 0.08541 20 A4 -0.10741 -0.00877 0.00012 0.08736 21 A5 0.05406 -0.04006 0.00014 0.09219 22 A6 0.06611 -0.04077 0.00000 0.09788 23 A7 -0.04815 0.07322 -0.00006 0.12714 24 A8 -0.02103 0.01587 0.00001 0.14939 25 A9 -0.04013 0.10192 0.00001 0.14969 26 A10 0.01417 -0.01957 -0.00003 0.15916 27 A11 0.02193 -0.03890 0.00000 0.19255 28 A12 0.01963 -0.03950 0.00014 0.23766 29 A13 -0.02636 -0.02081 0.00004 0.34334 30 A14 -0.00664 0.00828 0.00008 0.34343 31 A15 -0.01424 0.01504 0.00000 0.34430 32 A16 0.01676 0.03923 0.00000 0.34438 33 A17 0.03292 0.02157 0.00001 0.34438 34 A18 0.18350 -0.10646 0.00001 0.34442 35 A19 -0.11952 0.03330 0.00003 0.34534 36 A20 -0.04584 0.01829 0.00006 0.34534 37 A21 -0.02026 -0.09204 0.00000 0.34598 38 A22 -0.00299 -0.03006 -0.00005 0.35112 39 A23 -0.00174 0.01218 0.00027 0.38225 40 A24 -0.01088 0.02012 -0.00032 0.39119 41 A25 0.13371 -0.09621 0.00024 0.41048 42 A26 0.01142 0.02788 -0.00029 0.45535 43 A27 -0.04384 -0.09546 0.000001000.00000 44 A28 -0.03583 0.04577 0.000001000.00000 45 A29 -0.00382 0.02011 0.000001000.00000 46 A30 -0.01637 0.01854 0.000001000.00000 47 D1 -0.06011 0.01041 0.000001000.00000 48 D2 -0.05902 0.00888 0.000001000.00000 49 D3 -0.06236 0.01286 0.000001000.00000 50 D4 0.05245 0.00032 0.000001000.00000 51 D5 0.05353 -0.00121 0.000001000.00000 52 D6 0.05020 0.00277 0.000001000.00000 53 D7 -0.00282 0.00567 0.000001000.00000 54 D8 -0.00174 0.00414 0.000001000.00000 55 D9 -0.00508 0.00812 0.000001000.00000 56 D10 0.21482 -0.08064 0.000001000.00000 57 D11 0.07063 -0.06966 0.000001000.00000 58 D12 0.23736 0.05088 0.000001000.00000 59 D13 0.09316 0.06186 0.000001000.00000 60 D14 0.23169 -0.13641 0.000001000.00000 61 D15 0.08750 -0.12543 0.000001000.00000 62 D16 -0.14333 0.06094 0.000001000.00000 63 D17 -0.09422 0.04953 0.000001000.00000 64 D18 -0.06937 -0.07410 0.000001000.00000 65 D19 -0.02027 -0.08551 0.000001000.00000 66 D20 -0.18838 0.13352 0.000001000.00000 67 D21 -0.13927 0.12211 0.000001000.00000 68 D22 -0.03979 -0.05984 0.000001000.00000 69 D23 -0.21632 0.13923 0.000001000.00000 70 D24 -0.11965 -0.02663 0.000001000.00000 71 D25 0.10282 -0.06943 0.000001000.00000 72 D26 -0.07371 0.12964 0.000001000.00000 73 D27 0.02296 -0.03622 0.000001000.00000 74 D28 0.00580 0.01144 0.000001000.00000 75 D29 0.02502 0.03504 0.000001000.00000 76 D30 -0.00058 0.03535 0.000001000.00000 77 D31 -0.06717 0.00324 0.000001000.00000 78 D32 -0.04795 0.02684 0.000001000.00000 79 D33 -0.07355 0.02714 0.000001000.00000 80 D34 0.06626 -0.01181 0.000001000.00000 81 D35 0.08547 0.01179 0.000001000.00000 82 D36 0.05988 0.01210 0.000001000.00000 83 D37 0.05440 0.02944 0.000001000.00000 84 D38 -0.03657 0.04035 0.000001000.00000 85 D39 0.08091 -0.13488 0.000001000.00000 86 D40 0.00717 0.03923 0.000001000.00000 87 D41 -0.08380 0.05014 0.000001000.00000 88 D42 0.03368 -0.12509 0.000001000.00000 RFO step: Lambda0=5.370831578D-06 Lambda=-2.26294333D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380045 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03855 0.00066 0.00000 0.01119 0.01119 4.04974 R2 2.02983 0.00003 0.00000 0.00011 0.00011 2.02994 R3 2.02938 0.00005 0.00000 -0.00001 -0.00001 2.02937 R4 2.61076 -0.00052 0.00000 -0.00039 -0.00039 2.61037 R5 2.02995 0.00000 0.00000 0.00002 0.00002 2.02996 R6 2.02951 0.00000 0.00000 -0.00009 -0.00009 2.02942 R7 2.61042 -0.00040 0.00000 -0.00011 -0.00011 2.61031 R8 2.61192 0.00013 0.00000 -0.00089 -0.00089 2.61104 R9 2.03414 -0.00005 0.00000 -0.00006 -0.00006 2.03408 R10 2.02953 0.00005 0.00000 -0.00014 -0.00014 2.02939 R11 2.03017 0.00006 0.00000 -0.00020 -0.00020 2.02997 R12 4.03651 -0.00051 0.00000 0.00929 0.00929 4.04580 R13 2.61182 0.00021 0.00000 -0.00087 -0.00087 2.61095 R14 2.03415 -0.00005 0.00000 -0.00010 -0.00010 2.03405 R15 2.02967 -0.00001 0.00000 -0.00022 -0.00022 2.02945 R16 2.03028 0.00000 0.00000 -0.00028 -0.00028 2.03000 A1 1.59347 0.00006 0.00000 0.00104 0.00104 1.59451 A2 1.76396 0.00008 0.00000 -0.00054 -0.00054 1.76343 A3 1.80550 -0.00008 0.00000 -0.00276 -0.00277 1.80273 A4 2.00166 0.00000 0.00000 0.00018 0.00017 2.00183 A5 2.07529 -0.00008 0.00000 0.00012 0.00012 2.07541 A6 2.08751 0.00005 0.00000 0.00092 0.00092 2.08843 A7 1.59354 0.00008 0.00000 0.00024 0.00024 1.59378 A8 1.76406 0.00007 0.00000 -0.00045 -0.00045 1.76361 A9 1.80559 -0.00013 0.00000 -0.00220 -0.00221 1.80338 A10 2.00156 0.00000 0.00000 0.00060 0.00060 2.00216 A11 2.07488 -0.00007 0.00000 0.00022 0.00022 2.07509 A12 2.08787 0.00007 0.00000 0.00047 0.00047 2.08834 A13 2.12289 0.00010 0.00000 0.00056 0.00055 2.12344 A14 2.05022 -0.00006 0.00000 -0.00022 -0.00022 2.05000 A15 2.04986 -0.00004 0.00000 0.00033 0.00033 2.05019 A16 2.08638 0.00004 0.00000 0.00190 0.00190 2.08828 A17 2.07304 0.00006 0.00000 0.00068 0.00067 2.07371 A18 1.80570 0.00008 0.00000 -0.00193 -0.00194 1.80376 A19 1.99978 0.00005 0.00000 0.00133 0.00132 2.00110 A20 1.76599 -0.00013 0.00000 0.00015 0.00015 1.76614 A21 1.60168 -0.00025 0.00000 -0.00596 -0.00596 1.59572 A22 2.12279 0.00009 0.00000 0.00013 0.00013 2.12292 A23 2.05037 -0.00005 0.00000 0.00016 0.00016 2.05053 A24 2.05008 -0.00005 0.00000 0.00038 0.00038 2.05046 A25 1.80595 0.00005 0.00000 -0.00216 -0.00217 1.80378 A26 1.76618 -0.00010 0.00000 -0.00029 -0.00028 1.76590 A27 1.60091 -0.00024 0.00000 -0.00561 -0.00561 1.59530 A28 2.08616 0.00003 0.00000 0.00250 0.00249 2.08866 A29 2.07328 0.00007 0.00000 -0.00009 -0.00011 2.07317 A30 1.99992 0.00004 0.00000 0.00167 0.00166 2.00157 D1 -0.00275 0.00001 0.00000 0.00396 0.00396 0.00121 D2 2.01259 0.00003 0.00000 0.00458 0.00458 2.01717 D3 -2.09969 0.00008 0.00000 0.00403 0.00403 -2.09565 D4 -2.01817 -0.00002 0.00000 0.00361 0.00361 -2.01456 D5 -0.00283 0.00001 0.00000 0.00423 0.00423 0.00140 D6 2.16808 0.00006 0.00000 0.00368 0.00368 2.17176 D7 2.09458 -0.00007 0.00000 0.00393 0.00393 2.09851 D8 -2.17327 -0.00004 0.00000 0.00455 0.00454 -2.16872 D9 -0.00236 0.00000 0.00000 0.00400 0.00400 0.00164 D10 -1.12682 0.00005 0.00000 -0.00643 -0.00642 -1.13325 D11 1.63953 0.00005 0.00000 -0.00439 -0.00439 1.63515 D12 0.60330 0.00004 0.00000 -0.00680 -0.00680 0.59650 D13 -2.91353 0.00005 0.00000 -0.00476 -0.00476 -2.91829 D14 -3.06898 -0.00001 0.00000 -0.00425 -0.00425 -3.07323 D15 -0.30262 -0.00001 0.00000 -0.00221 -0.00221 -0.30483 D16 1.12907 -0.00007 0.00000 0.00248 0.00248 1.13155 D17 -1.63811 -0.00005 0.00000 0.00036 0.00036 -1.63775 D18 -0.60105 -0.00006 0.00000 0.00344 0.00344 -0.59761 D19 2.91495 -0.00004 0.00000 0.00132 0.00133 2.91628 D20 3.07157 -0.00005 0.00000 0.00060 0.00060 3.07217 D21 0.30439 -0.00002 0.00000 -0.00152 -0.00152 0.30288 D22 3.07348 -0.00006 0.00000 0.00239 0.00238 3.07587 D23 -0.61005 0.00026 0.00000 0.01067 0.01067 -0.59938 D24 1.12921 0.00003 0.00000 0.00265 0.00265 1.13186 D25 0.30705 -0.00006 0.00000 0.00046 0.00046 0.30751 D26 2.90670 0.00026 0.00000 0.00874 0.00875 2.91545 D27 -1.63723 0.00003 0.00000 0.00073 0.00073 -1.63650 D28 -0.00226 0.00001 0.00000 0.00439 0.00439 0.00213 D29 2.16782 0.00003 0.00000 0.00615 0.00615 2.17397 D30 -2.09975 0.00000 0.00000 0.00652 0.00651 -2.09323 D31 -2.17240 -0.00001 0.00000 0.00301 0.00301 -2.16938 D32 -0.00231 0.00001 0.00000 0.00477 0.00477 0.00245 D33 2.01330 -0.00002 0.00000 0.00513 0.00513 2.01843 D34 2.09516 0.00001 0.00000 0.00301 0.00302 2.09818 D35 -2.01794 0.00003 0.00000 0.00477 0.00477 -2.01317 D36 -0.00233 0.00000 0.00000 0.00514 0.00514 0.00281 D37 -1.12697 -0.00003 0.00000 -0.00669 -0.00669 -1.13366 D38 -3.07157 0.00004 0.00000 -0.00601 -0.00601 -3.07757 D39 0.61160 -0.00025 0.00000 -0.01469 -0.01469 0.59691 D40 1.64027 -0.00005 0.00000 -0.00462 -0.00462 1.63565 D41 -0.30433 0.00002 0.00000 -0.00394 -0.00393 -0.30826 D42 -2.90434 -0.00027 0.00000 -0.01262 -0.01262 -2.91696 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.012635 0.001800 NO RMS Displacement 0.003801 0.001200 NO Predicted change in Energy=-8.642811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.173550 -0.026598 0.045942 2 6 0 -3.608880 -0.561866 -1.317096 3 1 0 -4.478761 0.024187 0.863614 4 1 0 -5.777358 -0.914416 0.024696 5 1 0 -2.877658 -0.524865 -0.531046 6 1 0 -3.913110 -1.551861 -1.601104 7 6 0 -5.668067 1.149191 -0.484241 8 6 0 -4.898534 2.294812 -0.551103 9 1 0 -6.510744 1.077588 -1.150107 10 1 0 -5.294298 3.173761 -1.024490 11 1 0 -4.189187 2.488476 0.232003 12 6 0 -3.637617 0.456050 -2.250400 13 6 0 -3.333030 1.760043 -1.910097 14 1 0 -4.223840 0.298643 -3.139297 15 1 0 -3.422487 2.536446 -2.646669 16 1 0 -2.585047 1.937572 -1.159779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143029 0.000000 3 H 1.074198 2.419844 0.000000 4 H 1.073897 2.574294 1.808623 0.000000 5 H 2.419154 1.074211 2.193186 2.978062 0.000000 6 H 2.574470 1.073921 2.979719 2.554404 1.808841 7 C 1.381348 2.803857 2.120565 2.128247 3.254387 8 C 2.412683 3.226540 2.708020 3.376835 3.469138 9 H 2.106619 3.337140 3.048554 2.426128 4.018756 10 H 3.376789 4.108669 3.761629 4.248215 4.445613 11 H 2.707247 3.470022 2.560372 3.760975 3.373807 12 C 2.804501 1.381317 3.254399 3.410679 2.120356 13 C 3.225785 2.412261 3.466896 4.107419 2.707388 14 H 3.339683 2.106910 4.020400 3.727704 3.048499 15 H 4.109206 3.376692 4.444013 4.958837 3.760895 16 H 3.465845 2.705582 3.367686 4.441584 2.558227 6 7 8 9 10 6 H 0.000000 7 C 3.409244 0.000000 8 C 4.107366 1.381701 0.000000 9 H 3.723587 1.076387 2.107050 0.000000 10 H 4.956982 2.128487 1.073907 2.426822 0.000000 11 H 4.445315 2.119852 1.074214 3.048025 1.808220 12 C 2.128189 2.778937 2.803313 3.138760 3.410777 13 C 3.376489 2.803320 2.140945 3.337843 2.574776 14 H 2.426306 3.139833 3.337462 3.129466 3.726203 15 H 4.248315 3.412214 2.574588 3.728981 2.557599 16 H 3.759610 3.253138 2.418746 4.018801 2.981024 11 12 13 14 15 11 H 0.000000 12 C 3.255351 0.000000 13 C 2.419135 1.381656 0.000000 14 H 4.020228 1.076371 2.107170 0.000000 15 H 2.979410 2.128699 1.073939 2.427471 0.000000 16 H 2.194041 2.119496 1.074231 3.047987 1.808535 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 1.070872 -1.206620 -0.179512 2 6 0 -1.072157 -1.205684 -0.177910 3 1 0 1.095510 -1.280028 -1.250916 4 1 0 1.276445 -2.124872 0.337989 5 1 0 -1.097675 -1.280371 -1.249218 6 1 0 -1.277956 -2.123020 0.341174 7 6 0 1.389365 -0.001011 0.414785 8 6 0 1.071214 1.206063 -0.177541 9 1 0 1.564017 -0.002077 1.476908 10 1 0 1.279404 2.123341 0.340661 11 1 0 1.098990 1.280340 -1.248824 12 6 0 -1.389571 0.000965 0.414778 13 6 0 -1.069731 1.206575 -0.179513 14 1 0 -1.565447 0.001816 1.476683 15 1 0 -1.278190 2.125292 0.336092 16 1 0 -1.095049 1.277854 -1.251078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348456 3.7553928 2.3794675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7963202005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000027 0.000959 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800184 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000318761 0.000239825 -0.000190393 2 6 -0.000077924 0.000095275 -0.000353069 3 1 -0.000009909 0.000073086 0.000007335 4 1 0.000017179 -0.000030981 -0.000051582 5 1 0.000010116 0.000019059 -0.000031965 6 1 -0.000014340 -0.000000681 0.000033174 7 6 0.000193042 -0.000309998 0.000271581 8 6 0.000232413 -0.000037122 -0.000183122 9 1 -0.000045663 0.000032695 0.000108953 10 1 0.000043778 -0.000034318 -0.000163135 11 1 0.000038270 0.000016587 0.000031751 12 6 0.000168974 -0.000249896 0.000297820 13 6 -0.000226643 0.000126650 0.000207958 14 1 0.000089418 -0.000023561 -0.000014617 15 1 -0.000166034 0.000022501 0.000057128 16 1 0.000066085 0.000060880 -0.000027818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353069 RMS 0.000146502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391286 RMS 0.000082570 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07796 0.00272 0.01393 0.01567 0.01966 Eigenvalues --- 0.02340 0.03512 0.04160 0.05235 0.05433 Eigenvalues --- 0.06282 0.06486 0.06589 0.07091 0.07560 Eigenvalues --- 0.07779 0.07955 0.08285 0.08656 0.08749 Eigenvalues --- 0.09220 0.09776 0.12666 0.14948 0.14980 Eigenvalues --- 0.15879 0.19235 0.23759 0.34333 0.34345 Eigenvalues --- 0.34426 0.34436 0.34438 0.34442 0.34532 Eigenvalues --- 0.34535 0.34598 0.35115 0.38191 0.39038 Eigenvalues --- 0.41022 0.455751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 R7 R4 R13 1 0.58183 -0.53907 -0.15062 -0.14977 0.13462 D15 R8 D18 D21 D14 1 0.13153 0.13153 0.12752 -0.12720 0.12626 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.37972 0.58183 0.00043 -0.07796 2 R2 -0.00669 -0.00700 -0.00002 0.00272 3 R3 -0.00719 -0.00056 0.00000 0.01393 4 R4 -0.03955 -0.14977 -0.00017 0.01567 5 R5 -0.00653 -0.01001 0.00003 0.01966 6 R6 -0.00734 -0.00422 -0.00008 0.02340 7 R7 -0.05041 -0.15062 -0.00018 0.03512 8 R8 0.03411 0.13153 0.00003 0.04160 9 R9 -0.00368 -0.00183 0.00001 0.05235 10 R10 -0.00203 0.00599 0.00000 0.05433 11 R11 -0.00235 0.00582 -0.00001 0.06282 12 R12 -0.58192 -0.53907 0.00002 0.06486 13 R13 0.02034 0.13462 0.00002 0.06589 14 R14 -0.00368 -0.00207 -0.00004 0.07091 15 R15 -0.00186 0.00153 0.00019 0.07560 16 R16 -0.00251 0.00166 -0.00004 0.07779 17 A1 0.00743 -0.09821 0.00000 0.07955 18 A2 -0.03480 -0.01887 0.00001 0.08285 19 A3 -0.00766 -0.09905 0.00021 0.08656 20 A4 -0.10702 0.01470 0.00010 0.08749 21 A5 0.05394 0.04567 -0.00001 0.09220 22 A6 0.06615 0.04880 0.00000 0.09776 23 A7 -0.04839 -0.09461 -0.00013 0.12666 24 A8 -0.02118 -0.02288 -0.00002 0.14948 25 A9 -0.04020 -0.11211 -0.00003 0.14980 26 A10 0.01421 0.02598 -0.00004 0.15879 27 A11 0.02183 0.04477 0.00002 0.19235 28 A12 0.01962 0.04612 0.00016 0.23759 29 A13 -0.02621 0.02154 0.00004 0.34333 30 A14 -0.00648 -0.00535 0.00004 0.34345 31 A15 -0.01418 -0.01341 -0.00001 0.34426 32 A16 0.01697 -0.03369 0.00004 0.34436 33 A17 0.03367 -0.02154 0.00000 0.34438 34 A18 0.18347 0.09434 0.00002 0.34442 35 A19 -0.11914 -0.02842 0.00000 0.34532 36 A20 -0.04576 -0.01670 0.00003 0.34535 37 A21 -0.02093 0.08510 0.00000 0.34598 38 A22 -0.00287 0.03101 -0.00002 0.35115 39 A23 -0.00170 -0.01004 0.00019 0.38191 40 A24 -0.01092 -0.01801 -0.00023 0.39038 41 A25 0.13411 0.08434 0.00019 0.41022 42 A26 0.01102 -0.02803 -0.00028 0.45575 43 A27 -0.04473 0.09080 0.000001000.00000 44 A28 -0.03543 -0.03931 0.000001000.00000 45 A29 -0.00326 -0.02205 0.000001000.00000 46 A30 -0.01603 -0.01307 0.000001000.00000 47 D1 -0.05938 -0.00980 0.000001000.00000 48 D2 -0.05832 -0.00737 0.000001000.00000 49 D3 -0.06161 -0.01081 0.000001000.00000 50 D4 0.05286 -0.00030 0.000001000.00000 51 D5 0.05393 0.00213 0.000001000.00000 52 D6 0.05064 -0.00131 0.000001000.00000 53 D7 -0.00238 -0.00677 0.000001000.00000 54 D8 -0.00131 -0.00434 0.000001000.00000 55 D9 -0.00460 -0.00779 0.000001000.00000 56 D10 0.21446 0.05637 0.000001000.00000 57 D11 0.07056 0.06164 0.000001000.00000 58 D12 0.23639 -0.10454 0.000001000.00000 59 D13 0.09249 -0.09927 0.000001000.00000 60 D14 0.23182 0.12626 0.000001000.00000 61 D15 0.08791 0.13153 0.000001000.00000 62 D16 -0.14362 -0.03712 0.000001000.00000 63 D17 -0.09459 -0.04186 0.000001000.00000 64 D18 -0.06929 0.12752 0.000001000.00000 65 D19 -0.02026 0.12278 0.000001000.00000 66 D20 -0.18891 -0.12245 0.000001000.00000 67 D21 -0.13987 -0.12720 0.000001000.00000 68 D22 -0.03918 0.07989 0.000001000.00000 69 D23 -0.21498 -0.09983 0.000001000.00000 70 D24 -0.11948 0.05036 0.000001000.00000 71 D25 0.10317 0.07298 0.000001000.00000 72 D26 -0.07263 -0.10674 0.000001000.00000 73 D27 0.02287 0.04345 0.000001000.00000 74 D28 0.00656 -0.01071 0.000001000.00000 75 D29 0.02607 -0.03203 0.000001000.00000 76 D30 0.00063 -0.02790 0.000001000.00000 77 D31 -0.06665 -0.00442 0.000001000.00000 78 D32 -0.04714 -0.02574 0.000001000.00000 79 D33 -0.07257 -0.02161 0.000001000.00000 80 D34 0.06609 0.00713 0.000001000.00000 81 D35 0.08560 -0.01419 0.000001000.00000 82 D36 0.06016 -0.01006 0.000001000.00000 83 D37 0.05391 -0.05321 0.000001000.00000 84 D38 -0.03740 -0.05893 0.000001000.00000 85 D39 0.07948 0.09752 0.000001000.00000 86 D40 0.00675 -0.04684 0.000001000.00000 87 D41 -0.08456 -0.05256 0.000001000.00000 88 D42 0.03232 0.10388 0.000001000.00000 RFO step: Lambda0=2.355219798D-06 Lambda=-5.21955974D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150499 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04974 0.00014 0.00000 -0.00748 -0.00748 4.04226 R2 2.02994 0.00000 0.00000 0.00008 0.00008 2.03002 R3 2.02937 0.00002 0.00000 0.00010 0.00010 2.02947 R4 2.61037 -0.00039 0.00000 0.00039 0.00039 2.61076 R5 2.02996 -0.00002 0.00000 0.00007 0.00007 2.03003 R6 2.02942 0.00000 0.00000 0.00007 0.00007 2.02948 R7 2.61031 -0.00031 0.00000 0.00050 0.00050 2.61081 R8 2.61104 0.00007 0.00000 -0.00041 -0.00041 2.61062 R9 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03403 R10 2.02939 0.00003 0.00000 0.00010 0.00010 2.02949 R11 2.02997 0.00005 0.00000 0.00016 0.00016 2.03013 R12 4.04580 -0.00037 0.00000 -0.00205 -0.00205 4.04375 R13 2.61095 0.00009 0.00000 -0.00029 -0.00029 2.61066 R14 2.03405 -0.00003 0.00000 -0.00004 -0.00004 2.03401 R15 2.02945 -0.00001 0.00000 0.00005 0.00005 2.02950 R16 2.03000 0.00004 0.00000 0.00013 0.00013 2.03014 A1 1.59451 -0.00002 0.00000 0.00087 0.00088 1.59539 A2 1.76343 0.00001 0.00000 0.00108 0.00108 1.76450 A3 1.80273 0.00000 0.00000 0.00163 0.00163 1.80436 A4 2.00183 0.00003 0.00000 -0.00031 -0.00031 2.00153 A5 2.07541 -0.00005 0.00000 -0.00121 -0.00122 2.07419 A6 2.08843 0.00003 0.00000 -0.00034 -0.00034 2.08809 A7 1.59378 0.00000 0.00000 0.00120 0.00120 1.59498 A8 1.76361 0.00003 0.00000 0.00099 0.00099 1.76460 A9 1.80338 -0.00006 0.00000 0.00141 0.00141 1.80479 A10 2.00216 0.00000 0.00000 -0.00058 -0.00058 2.00158 A11 2.07509 -0.00003 0.00000 -0.00106 -0.00107 2.07403 A12 2.08834 0.00004 0.00000 -0.00022 -0.00023 2.08812 A13 2.12344 0.00010 0.00000 -0.00012 -0.00012 2.12333 A14 2.05000 -0.00005 0.00000 -0.00002 -0.00002 2.04998 A15 2.05019 -0.00005 0.00000 -0.00009 -0.00009 2.05010 A16 2.08828 -0.00002 0.00000 -0.00033 -0.00033 2.08795 A17 2.07371 0.00004 0.00000 0.00055 0.00055 2.07426 A18 1.80376 0.00004 0.00000 0.00045 0.00045 1.80421 A19 2.00110 0.00002 0.00000 0.00027 0.00027 2.00138 A20 1.76614 -0.00008 0.00000 -0.00125 -0.00125 1.76489 A21 1.59572 -0.00004 0.00000 -0.00012 -0.00012 1.59561 A22 2.12292 0.00012 0.00000 0.00010 0.00010 2.12301 A23 2.05053 -0.00008 0.00000 -0.00031 -0.00031 2.05022 A24 2.05046 -0.00005 0.00000 -0.00021 -0.00021 2.05025 A25 1.80378 0.00002 0.00000 0.00060 0.00059 1.80438 A26 1.76590 -0.00009 0.00000 -0.00100 -0.00100 1.76490 A27 1.59530 0.00000 0.00000 -0.00015 -0.00015 1.59515 A28 2.08866 0.00001 0.00000 -0.00057 -0.00057 2.08809 A29 2.07317 0.00003 0.00000 0.00093 0.00093 2.07410 A30 2.00157 0.00000 0.00000 -0.00006 -0.00006 2.00151 D1 0.00121 0.00001 0.00000 -0.00119 -0.00119 0.00002 D2 2.01717 0.00002 0.00000 -0.00139 -0.00139 2.01578 D3 -2.09565 0.00005 0.00000 -0.00066 -0.00066 -2.09631 D4 -2.01456 -0.00001 0.00000 -0.00120 -0.00120 -2.01576 D5 0.00140 -0.00001 0.00000 -0.00140 -0.00140 -0.00001 D6 2.17176 0.00003 0.00000 -0.00067 -0.00067 2.17109 D7 2.09851 -0.00004 0.00000 -0.00193 -0.00193 2.09657 D8 -2.16872 -0.00004 0.00000 -0.00213 -0.00213 -2.17086 D9 0.00164 0.00000 0.00000 -0.00140 -0.00140 0.00024 D10 -1.13325 0.00008 0.00000 0.00246 0.00246 -1.13079 D11 1.63515 0.00006 0.00000 0.00174 0.00174 1.63688 D12 0.59650 0.00005 0.00000 0.00407 0.00407 0.60057 D13 -2.91829 0.00002 0.00000 0.00335 0.00335 -2.91494 D14 -3.07323 0.00007 0.00000 0.00013 0.00013 -3.07309 D15 -0.30483 0.00004 0.00000 -0.00059 -0.00059 -0.30542 D16 1.13155 -0.00007 0.00000 -0.00128 -0.00128 1.13026 D17 -1.63775 -0.00004 0.00000 0.00006 0.00005 -1.63769 D18 -0.59761 -0.00003 0.00000 -0.00320 -0.00320 -0.60081 D19 2.91628 0.00000 0.00000 -0.00186 -0.00186 2.91442 D20 3.07217 -0.00006 0.00000 0.00084 0.00083 3.07301 D21 0.30288 -0.00002 0.00000 0.00217 0.00217 0.30505 D22 3.07587 -0.00013 0.00000 -0.00287 -0.00287 3.07300 D23 -0.59938 -0.00004 0.00000 -0.00178 -0.00178 -0.60116 D24 1.13186 -0.00005 0.00000 -0.00147 -0.00147 1.13039 D25 0.30751 -0.00010 0.00000 -0.00216 -0.00216 0.30535 D26 2.91545 -0.00001 0.00000 -0.00107 -0.00107 2.91437 D27 -1.63650 -0.00002 0.00000 -0.00077 -0.00077 -1.63727 D28 0.00213 -0.00001 0.00000 -0.00174 -0.00174 0.00039 D29 2.17397 -0.00004 0.00000 -0.00255 -0.00255 2.17142 D30 -2.09323 -0.00005 0.00000 -0.00277 -0.00277 -2.09600 D31 -2.16938 0.00002 0.00000 -0.00103 -0.00103 -2.17041 D32 0.00245 0.00000 0.00000 -0.00183 -0.00183 0.00062 D33 2.01843 -0.00001 0.00000 -0.00205 -0.00205 2.01638 D34 2.09818 0.00002 0.00000 -0.00113 -0.00113 2.09705 D35 -2.01317 0.00000 0.00000 -0.00194 -0.00194 -2.01511 D36 0.00281 -0.00002 0.00000 -0.00215 -0.00215 0.00066 D37 -1.13366 0.00005 0.00000 0.00328 0.00328 -1.13039 D38 -3.07757 0.00014 0.00000 0.00437 0.00437 -3.07320 D39 0.59691 0.00007 0.00000 0.00376 0.00376 0.60068 D40 1.63565 0.00001 0.00000 0.00192 0.00192 1.63757 D41 -0.30826 0.00009 0.00000 0.00302 0.00302 -0.30525 D42 -2.91696 0.00003 0.00000 0.00240 0.00240 -2.91456 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.006190 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-1.431802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.172989 -0.027514 0.043971 2 6 0 -3.610151 -0.561395 -1.315491 3 1 0 -4.479562 0.022952 0.862876 4 1 0 -5.777723 -0.914762 0.022495 5 1 0 -2.878441 -0.524026 -0.529863 6 1 0 -3.912710 -1.551853 -1.599804 7 6 0 -5.667742 1.149465 -0.483887 8 6 0 -4.897513 2.294357 -0.550709 9 1 0 -6.511289 1.079210 -1.148756 10 1 0 -5.292759 3.173295 -1.024668 11 1 0 -4.187499 2.487787 0.231966 12 6 0 -3.637012 0.455903 -2.249914 13 6 0 -3.333706 1.760180 -1.910182 14 1 0 -4.222177 0.297744 -3.139352 15 1 0 -3.425762 2.536069 -2.647016 16 1 0 -2.585132 1.939754 -1.160840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139072 0.000000 3 H 1.074241 2.417151 0.000000 4 H 1.073952 2.571661 1.808527 0.000000 5 H 2.416766 1.074247 2.191460 2.977181 0.000000 6 H 2.571752 1.073957 2.977604 2.552647 1.808567 7 C 1.381555 2.802193 2.120041 2.128274 3.253135 8 C 2.412595 3.224517 2.707801 3.376651 3.467040 9 H 2.106770 3.337062 3.047992 2.426081 4.018827 10 H 3.376613 4.106539 3.761486 4.247817 4.443416 11 H 2.708001 3.467775 2.561007 3.761652 3.371206 12 C 2.802646 1.381580 3.253736 3.409576 2.119968 13 C 3.224520 2.412424 3.467102 4.106552 2.707424 14 H 3.338170 2.106932 4.019898 3.726548 3.048009 15 H 4.106844 3.376572 4.443601 4.956434 3.761127 16 H 3.466802 2.707458 3.370225 4.443104 2.560151 6 7 8 9 10 6 H 0.000000 7 C 3.409183 0.000000 8 C 4.106552 1.381483 0.000000 9 H 3.725392 1.076364 2.106778 0.000000 10 H 4.956041 2.128132 1.073960 2.425986 0.000000 11 H 4.444050 2.120064 1.074297 3.048029 1.808494 12 C 2.128318 2.779163 2.802869 3.140466 3.409832 13 C 3.376558 2.802680 2.139861 3.337742 2.572726 14 H 2.426311 3.141111 3.338205 3.132601 3.726504 15 H 4.247926 3.410025 2.572738 3.726620 2.554163 16 H 3.761180 3.253507 2.417666 4.019377 2.978492 11 12 13 14 15 11 H 0.000000 12 C 3.254430 0.000000 13 C 2.418093 1.381503 0.000000 14 H 4.020357 1.076351 2.106883 0.000000 15 H 2.978441 2.128240 1.073966 2.426267 0.000000 16 H 2.192676 2.119988 1.074302 3.048053 1.808583 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 1.069801 -1.206108 -0.178537 2 6 0 -1.069271 -1.206387 -0.178353 3 1 0 1.096131 -1.280066 -1.249905 4 1 0 1.276699 -2.123818 0.339512 5 1 0 -1.095328 -1.280376 -1.249732 6 1 0 -1.275948 -2.124140 0.339718 7 6 0 1.389451 0.000151 0.414301 8 6 0 1.069782 1.206487 -0.178202 9 1 0 1.565765 -0.000043 1.476126 10 1 0 1.276631 2.123999 0.340232 11 1 0 1.096630 1.280942 -1.249580 12 6 0 -1.389712 -0.000171 0.414202 13 6 0 -1.070079 1.206036 -0.178631 14 1 0 -1.566836 -0.000109 1.475879 15 1 0 -1.277532 2.123786 0.339154 16 1 0 -1.096045 1.279775 -1.250085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353779 3.7596052 2.3808888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8443240027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000011 -0.000343 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802070 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.000044817 -0.000009691 -0.000049882 2 6 -0.000025600 -0.000022307 -0.000047149 3 1 -0.000021988 0.000009148 0.000027964 4 1 0.000018587 -0.000004176 -0.000031357 5 1 0.000028300 -0.000022375 -0.000024032 6 1 -0.000027330 0.000014868 0.000016224 7 6 0.000111825 0.000041902 0.000075797 8 6 -0.000161982 0.000017460 0.000073027 9 1 -0.000021365 0.000017545 0.000033364 10 1 0.000044565 -0.000021394 -0.000060867 11 1 0.000005743 -0.000026913 -0.000041504 12 6 0.000089300 0.000073298 0.000143437 13 6 0.000075260 -0.000075175 -0.000122999 14 1 0.000026603 -0.000004400 -0.000013988 15 1 -0.000063489 0.000011493 0.000042696 16 1 -0.000033612 0.000000716 -0.000020730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161982 RMS 0.000054961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085863 RMS 0.000027081 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07703 0.00281 0.01379 0.01549 0.01958 Eigenvalues --- 0.02279 0.03297 0.04161 0.05224 0.05310 Eigenvalues --- 0.06277 0.06487 0.06593 0.07120 0.07387 Eigenvalues --- 0.07774 0.07966 0.08287 0.08606 0.08744 Eigenvalues --- 0.09309 0.09774 0.12617 0.14948 0.14974 Eigenvalues --- 0.15878 0.19242 0.23583 0.34337 0.34349 Eigenvalues --- 0.34421 0.34438 0.34440 0.34445 0.34531 Eigenvalues --- 0.34536 0.34598 0.35114 0.38194 0.39011 Eigenvalues --- 0.41012 0.454851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 R7 R4 R13 1 0.56229 -0.54456 -0.14683 -0.14652 0.14180 R8 D18 D19 D21 D15 1 0.13745 0.13441 0.12603 -0.11879 0.11872 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.37879 0.56229 -0.00005 -0.07703 2 R2 -0.00668 -0.00855 -0.00001 0.00281 3 R3 -0.00717 -0.00019 0.00001 0.01379 4 R4 -0.03950 -0.14652 -0.00001 0.01549 5 R5 -0.00652 -0.01036 -0.00001 0.01958 6 R6 -0.00733 -0.00291 -0.00003 0.02279 7 R7 -0.05032 -0.14683 -0.00005 0.03297 8 R8 0.03408 0.13745 0.00000 0.04161 9 R9 -0.00368 -0.00205 0.00003 0.05224 10 R10 -0.00202 0.00642 -0.00007 0.05310 11 R11 -0.00233 0.00916 0.00000 0.06277 12 R12 -0.58210 -0.54456 0.00000 0.06487 13 R13 0.02027 0.14180 0.00001 0.06593 14 R14 -0.00369 -0.00272 -0.00001 0.07120 15 R15 -0.00185 0.00347 -0.00006 0.07387 16 R16 -0.00249 0.00605 -0.00003 0.07774 17 A1 0.00745 -0.10140 -0.00004 0.07966 18 A2 -0.03479 -0.01252 -0.00001 0.08287 19 A3 -0.00753 -0.09958 0.00004 0.08606 20 A4 -0.10703 0.01312 0.00001 0.08744 21 A5 0.05389 0.04731 0.00003 0.09309 22 A6 0.06620 0.04812 0.00002 0.09774 23 A7 -0.04825 -0.10352 -0.00005 0.12617 24 A8 -0.02105 -0.01754 0.00001 0.14948 25 A9 -0.04011 -0.10462 -0.00001 0.14974 26 A10 0.01427 0.02630 -0.00003 0.15878 27 A11 0.02189 0.04417 0.00001 0.19242 28 A12 0.01973 0.04493 0.00013 0.23583 29 A13 -0.02623 0.01011 0.00001 0.34337 30 A14 -0.00656 -0.00142 -0.00003 0.34349 31 A15 -0.01420 -0.00558 -0.00001 0.34421 32 A16 0.01707 -0.03743 0.00000 0.34438 33 A17 0.03374 -0.02772 -0.00002 0.34440 34 A18 0.18346 0.09343 -0.00004 0.34445 35 A19 -0.11915 -0.03316 0.00001 0.34531 36 A20 -0.04579 0.00262 -0.00001 0.34536 37 A21 -0.02099 0.09586 0.00000 0.34598 38 A22 -0.00293 0.01423 -0.00001 0.35114 39 A23 -0.00175 -0.00180 -0.00004 0.38194 40 A24 -0.01093 -0.00895 0.00003 0.39011 41 A25 0.13409 0.08598 0.00001 0.41012 42 A26 0.01099 -0.00602 -0.00012 0.45485 43 A27 -0.04480 0.09340 0.000001000.00000 44 A28 -0.03539 -0.04357 0.000001000.00000 45 A29 -0.00316 -0.02846 0.000001000.00000 46 A30 -0.01605 -0.01582 0.000001000.00000 47 D1 -0.05962 -0.01015 0.000001000.00000 48 D2 -0.05856 -0.00898 0.000001000.00000 49 D3 -0.06178 -0.00878 0.000001000.00000 50 D4 0.05271 0.00112 0.000001000.00000 51 D5 0.05377 0.00229 0.000001000.00000 52 D6 0.05055 0.00249 0.000001000.00000 53 D7 -0.00260 -0.00680 0.000001000.00000 54 D8 -0.00154 -0.00563 0.000001000.00000 55 D9 -0.00476 -0.00543 0.000001000.00000 56 D10 0.21470 0.04802 0.000001000.00000 57 D11 0.07071 0.05605 0.000001000.00000 58 D12 0.23686 -0.11625 0.000001000.00000 59 D13 0.09287 -0.10822 0.000001000.00000 60 D14 0.23176 0.11069 0.000001000.00000 61 D15 0.08777 0.11872 0.000001000.00000 62 D16 -0.14374 -0.03639 0.000001000.00000 63 D17 -0.09453 -0.04478 0.000001000.00000 64 D18 -0.06972 0.13441 0.000001000.00000 65 D19 -0.02051 0.12603 0.000001000.00000 66 D20 -0.18876 -0.11041 0.000001000.00000 67 D21 -0.13955 -0.11879 0.000001000.00000 68 D22 -0.03955 0.10584 0.000001000.00000 69 D23 -0.21531 -0.10578 0.000001000.00000 70 D24 -0.11968 0.05473 0.000001000.00000 71 D25 0.10289 0.09697 0.000001000.00000 72 D26 -0.07287 -0.11466 0.000001000.00000 73 D27 0.02276 0.04585 0.000001000.00000 74 D28 0.00629 -0.00633 0.000001000.00000 75 D29 0.02567 -0.02246 0.000001000.00000 76 D30 0.00025 -0.01799 0.000001000.00000 77 D31 -0.06673 -0.00359 0.000001000.00000 78 D32 -0.04735 -0.01973 0.000001000.00000 79 D33 -0.07277 -0.01526 0.000001000.00000 80 D34 0.06593 0.00811 0.000001000.00000 81 D35 0.08531 -0.00803 0.000001000.00000 82 D36 0.05989 -0.00356 0.000001000.00000 83 D37 0.05431 -0.05460 0.000001000.00000 84 D38 -0.03683 -0.08680 0.000001000.00000 85 D39 0.07997 0.09826 0.000001000.00000 86 D40 0.00697 -0.04476 0.000001000.00000 87 D41 -0.08417 -0.07696 0.000001000.00000 88 D42 0.03264 0.10811 0.000001000.00000 RFO step: Lambda0=3.835992544D-08 Lambda=-5.58827489D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056409 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04226 0.00003 0.00000 0.00092 0.00092 4.04318 R2 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R3 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 R4 2.61076 -0.00002 0.00000 -0.00009 -0.00009 2.61067 R5 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03002 R6 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R7 2.61081 -0.00002 0.00000 -0.00017 -0.00017 2.61064 R8 2.61062 -0.00007 0.00000 0.00005 0.00005 2.61067 R9 2.03403 -0.00001 0.00000 0.00003 0.00003 2.03407 R10 2.02949 -0.00001 0.00000 -0.00001 -0.00001 2.02948 R11 2.03013 -0.00003 0.00000 -0.00009 -0.00009 2.03004 R12 4.04375 0.00004 0.00000 -0.00014 -0.00014 4.04361 R13 2.61066 -0.00008 0.00000 0.00003 0.00003 2.61069 R14 2.03401 0.00000 0.00000 0.00005 0.00005 2.03406 R15 2.02950 -0.00002 0.00000 -0.00003 -0.00003 2.02947 R16 2.03014 -0.00004 0.00000 -0.00011 -0.00011 2.03003 A1 1.59539 0.00001 0.00000 -0.00017 -0.00017 1.59522 A2 1.76450 -0.00001 0.00000 -0.00015 -0.00015 1.76435 A3 1.80436 0.00000 0.00000 0.00005 0.00005 1.80441 A4 2.00153 0.00000 0.00000 0.00006 0.00006 2.00158 A5 2.07419 0.00000 0.00000 -0.00004 -0.00004 2.07415 A6 2.08809 0.00000 0.00000 0.00011 0.00011 2.08820 A7 1.59498 0.00003 0.00000 0.00011 0.00011 1.59509 A8 1.76460 0.00000 0.00000 -0.00026 -0.00026 1.76434 A9 1.80479 -0.00003 0.00000 -0.00023 -0.00023 1.80456 A10 2.00158 -0.00001 0.00000 0.00003 0.00003 2.00161 A11 2.07403 0.00000 0.00000 0.00009 0.00009 2.07411 A12 2.08812 0.00001 0.00000 0.00009 0.00009 2.08820 A13 2.12333 0.00007 0.00000 0.00017 0.00017 2.12350 A14 2.04998 -0.00003 0.00000 0.00004 0.00004 2.05002 A15 2.05010 -0.00004 0.00000 -0.00015 -0.00015 2.04995 A16 2.08795 0.00001 0.00000 0.00013 0.00013 2.08808 A17 2.07426 0.00001 0.00000 0.00011 0.00011 2.07437 A18 1.80421 -0.00001 0.00000 0.00011 0.00011 1.80432 A19 2.00138 0.00001 0.00000 0.00020 0.00020 2.00158 A20 1.76489 -0.00003 0.00000 -0.00089 -0.00089 1.76401 A21 1.59561 -0.00003 0.00000 -0.00010 -0.00010 1.59551 A22 2.12301 0.00009 0.00000 0.00041 0.00041 2.12343 A23 2.05022 -0.00004 0.00000 -0.00018 -0.00018 2.05003 A24 2.05025 -0.00005 0.00000 -0.00026 -0.00026 2.04999 A25 1.80438 -0.00001 0.00000 0.00009 0.00009 1.80447 A26 1.76490 -0.00004 0.00000 -0.00086 -0.00086 1.76405 A27 1.59515 -0.00001 0.00000 0.00014 0.00014 1.59529 A28 2.08809 0.00002 0.00000 -0.00006 -0.00006 2.08803 A29 2.07410 0.00000 0.00000 0.00030 0.00030 2.07440 A30 2.00151 0.00000 0.00000 0.00010 0.00010 2.00161 D1 0.00002 0.00000 0.00000 -0.00037 -0.00037 -0.00035 D2 2.01578 0.00000 0.00000 -0.00035 -0.00035 2.01543 D3 -2.09631 0.00000 0.00000 -0.00046 -0.00046 -2.09677 D4 -2.01576 0.00000 0.00000 -0.00037 -0.00037 -2.01613 D5 -0.00001 0.00000 0.00000 -0.00035 -0.00035 -0.00036 D6 2.17109 0.00000 0.00000 -0.00046 -0.00046 2.17063 D7 2.09657 0.00000 0.00000 -0.00045 -0.00045 2.09612 D8 -2.17086 0.00000 0.00000 -0.00043 -0.00043 -2.17129 D9 0.00024 0.00000 0.00000 -0.00054 -0.00054 -0.00030 D10 -1.13079 0.00003 0.00000 0.00054 0.00054 -1.13026 D11 1.63688 0.00001 0.00000 0.00069 0.00069 1.63757 D12 0.60057 0.00004 0.00000 0.00035 0.00035 0.60092 D13 -2.91494 0.00002 0.00000 0.00050 0.00050 -2.91444 D14 -3.07309 0.00004 0.00000 0.00064 0.00064 -3.07246 D15 -0.30542 0.00002 0.00000 0.00079 0.00079 -0.30463 D16 1.13026 -0.00002 0.00000 0.00009 0.00009 1.13035 D17 -1.63769 0.00000 0.00000 0.00025 0.00025 -1.63744 D18 -0.60081 -0.00003 0.00000 0.00006 0.00006 -0.60075 D19 2.91442 -0.00002 0.00000 0.00023 0.00023 2.91465 D20 3.07301 -0.00003 0.00000 -0.00036 -0.00036 3.07264 D21 0.30505 -0.00002 0.00000 -0.00019 -0.00019 0.30485 D22 3.07300 -0.00006 0.00000 -0.00083 -0.00083 3.07217 D23 -0.60116 0.00001 0.00000 0.00014 0.00014 -0.60102 D24 1.13039 -0.00003 0.00000 0.00013 0.00013 1.13052 D25 0.30535 -0.00005 0.00000 -0.00102 -0.00102 0.30433 D26 2.91437 0.00002 0.00000 -0.00005 -0.00005 2.91432 D27 -1.63727 -0.00001 0.00000 -0.00006 -0.00006 -1.63733 D28 0.00039 -0.00001 0.00000 -0.00072 -0.00072 -0.00033 D29 2.17142 0.00000 0.00000 -0.00112 -0.00112 2.17030 D30 -2.09600 0.00000 0.00000 -0.00109 -0.00109 -2.09709 D31 -2.17041 -0.00001 0.00000 -0.00054 -0.00054 -2.17095 D32 0.00062 0.00000 0.00000 -0.00093 -0.00093 -0.00031 D33 2.01638 -0.00001 0.00000 -0.00090 -0.00090 2.01548 D34 2.09705 -0.00001 0.00000 -0.00061 -0.00061 2.09644 D35 -2.01511 0.00000 0.00000 -0.00101 -0.00101 -2.01612 D36 0.00066 -0.00001 0.00000 -0.00098 -0.00098 -0.00032 D37 -1.13039 0.00001 0.00000 0.00039 0.00039 -1.13000 D38 -3.07320 0.00006 0.00000 0.00142 0.00142 -3.07178 D39 0.60068 0.00000 0.00000 0.00070 0.00070 0.60138 D40 1.63757 0.00000 0.00000 0.00023 0.00023 1.63780 D41 -0.30525 0.00004 0.00000 0.00126 0.00126 -0.30398 D42 -2.91456 -0.00001 0.00000 0.00055 0.00055 -2.91401 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002917 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.602481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.173432 -0.027642 0.043877 2 6 0 -3.609741 -0.561503 -1.315375 3 1 0 -4.480207 0.022450 0.862979 4 1 0 -5.778178 -0.914852 0.021791 5 1 0 -2.878214 -0.524104 -0.529590 6 1 0 -3.912352 -1.551938 -1.599635 7 6 0 -5.667747 1.149574 -0.483736 8 6 0 -4.897256 2.294323 -0.550487 9 1 0 -6.511450 1.079805 -1.148487 10 1 0 -5.291937 3.173234 -1.024957 11 1 0 -4.187036 2.487530 0.231994 12 6 0 -3.636693 0.455806 -2.249650 13 6 0 -3.333789 1.760292 -1.910295 14 1 0 -4.221904 0.297485 -3.139058 15 1 0 -3.427306 2.536067 -2.647042 16 1 0 -2.584928 1.940638 -1.161505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139557 0.000000 3 H 1.074243 2.417425 0.000000 4 H 1.073940 2.571962 1.808553 0.000000 5 H 2.417305 1.074239 2.191883 2.977666 0.000000 6 H 2.571952 1.073936 2.977520 2.552686 1.808557 7 C 1.381506 2.802641 2.119976 2.128287 3.253428 8 C 2.412688 3.224669 2.707992 3.376734 3.467059 9 H 2.106766 3.337912 3.047941 2.426086 4.019447 10 H 3.376693 4.106384 3.761735 4.247889 4.443169 11 H 2.708220 3.467596 2.561388 3.761931 3.370899 12 C 2.802777 1.381490 3.253886 3.409414 2.119934 13 C 3.224869 2.412636 3.467769 4.106627 2.707833 14 H 3.337992 2.106757 4.019785 3.725951 3.047923 15 H 4.106411 3.376620 4.443774 4.955614 3.761616 16 H 3.468058 2.708252 3.371953 4.444194 2.561306 6 7 8 9 10 6 H 0.000000 7 C 3.409517 0.000000 8 C 4.106637 1.381508 0.000000 9 H 3.726247 1.076381 2.106723 0.000000 10 H 4.955881 2.128228 1.073955 2.425885 0.000000 11 H 4.443829 2.120118 1.074252 3.048003 1.808570 12 C 2.128273 2.779379 2.802912 3.141045 3.409416 13 C 3.376701 2.802750 2.139789 3.337805 2.571881 14 H 2.426110 3.141218 3.338288 3.133116 3.726168 15 H 4.247837 3.409081 2.571913 3.725361 2.552252 16 H 3.761927 3.254063 2.417704 4.019798 2.977555 11 12 13 14 15 11 H 0.000000 12 C 3.254126 0.000000 13 C 2.417914 1.381519 0.000000 14 H 4.020138 1.076376 2.106754 0.000000 15 H 2.977985 2.128203 1.073951 2.425844 0.000000 16 H 2.192642 2.120140 1.074245 3.048009 1.808579 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 1.070088 -1.206167 -0.178224 2 6 0 -1.069469 -1.206507 -0.178549 3 1 0 1.096492 -1.280526 -1.249565 4 1 0 1.276724 -2.123693 0.340230 5 1 0 -1.095391 -1.280500 -1.249923 6 1 0 -1.275962 -2.124282 0.339513 7 6 0 1.389623 0.000313 0.414114 8 6 0 1.069640 1.206521 -0.178538 9 1 0 1.566357 0.000522 1.475887 10 1 0 1.275743 2.124196 0.339897 11 1 0 1.096044 1.280862 -1.249889 12 6 0 -1.389756 -0.000360 0.414022 13 6 0 -1.070149 1.206129 -0.178287 14 1 0 -1.566759 -0.000506 1.475746 15 1 0 -1.276509 2.123555 0.340476 16 1 0 -1.096598 1.280806 -1.249607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350659 3.7593135 2.3805729 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8385977671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000031 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802383 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -0.000032297 0.000027794 -0.000006392 2 6 0.000019586 -0.000004134 -0.000033515 3 1 -0.000003896 -0.000005983 0.000013537 4 1 0.000004748 0.000000793 -0.000022149 5 1 0.000018041 -0.000016650 -0.000000868 6 1 -0.000024651 0.000005431 0.000003778 7 6 0.000065799 0.000029938 0.000032255 8 6 -0.000085883 -0.000020722 -0.000013619 9 1 -0.000001759 0.000003442 0.000024314 10 1 0.000006866 -0.000013162 -0.000002425 11 1 0.000007187 -0.000010596 -0.000005928 12 6 0.000024570 0.000058117 0.000067965 13 6 -0.000016382 -0.000041711 -0.000073004 14 1 0.000021752 -0.000004176 -0.000000307 15 1 0.000001806 -0.000003514 0.000007928 16 1 -0.000005486 -0.000004866 0.000008431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085883 RMS 0.000027878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066719 RMS 0.000015165 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07637 0.00481 0.01402 0.01574 0.01961 Eigenvalues --- 0.02138 0.03591 0.04166 0.04730 0.05246 Eigenvalues --- 0.06278 0.06491 0.06594 0.07068 0.07187 Eigenvalues --- 0.07766 0.07949 0.08288 0.08581 0.08744 Eigenvalues --- 0.09331 0.09781 0.12596 0.14949 0.14976 Eigenvalues --- 0.15845 0.19240 0.23183 0.34337 0.34352 Eigenvalues --- 0.34422 0.34433 0.34438 0.34453 0.34529 Eigenvalues --- 0.34538 0.34598 0.35110 0.38172 0.38989 Eigenvalues --- 0.41006 0.452041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 R13 R7 R4 1 0.55201 -0.55140 -0.14551 0.14465 0.14382 R8 D18 D19 D12 D26 1 -0.14108 -0.13214 -0.12424 0.11678 0.11672 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.37892 -0.55140 0.00002 -0.07637 2 R2 -0.00668 0.00922 0.00000 0.00481 3 R3 -0.00717 -0.00003 -0.00001 0.01402 4 R4 -0.03950 0.14382 -0.00001 0.01574 5 R5 -0.00652 0.01098 -0.00001 0.01961 6 R6 -0.00733 0.00265 0.00002 0.02138 7 R7 -0.05033 0.14465 0.00000 0.03591 8 R8 0.03410 -0.14108 -0.00001 0.04166 9 R9 -0.00368 0.00153 0.00004 0.04730 10 R10 -0.00202 -0.00712 -0.00001 0.05246 11 R11 -0.00233 -0.00960 0.00000 0.06278 12 R12 -0.58203 0.55201 0.00000 0.06491 13 R13 0.02026 -0.14551 0.00000 0.06594 14 R14 -0.00368 0.00251 -0.00001 0.07068 15 R15 -0.00186 -0.00426 0.00001 0.07187 16 R16 -0.00250 -0.00657 -0.00001 0.07766 17 A1 0.00751 0.09926 -0.00001 0.07949 18 A2 -0.03481 0.00916 0.00000 0.08288 19 A3 -0.00755 0.09951 0.00000 0.08581 20 A4 -0.10707 -0.01122 0.00000 0.08744 21 A5 0.05388 -0.04620 0.00000 0.09331 22 A6 0.06622 -0.04820 0.00000 0.09781 23 A7 -0.04820 0.10508 0.00000 0.12596 24 A8 -0.02106 0.01394 0.00000 0.14949 25 A9 -0.04018 0.10052 0.00000 0.14976 26 A10 0.01426 -0.02551 -0.00002 0.15845 27 A11 0.02189 -0.04203 0.00000 0.19240 28 A12 0.01972 -0.04444 0.00007 0.23183 29 A13 -0.02618 -0.00522 0.00000 0.34337 30 A14 -0.00657 -0.00005 0.00000 0.34352 31 A15 -0.01421 0.00301 0.00001 0.34422 32 A16 0.01719 0.03851 -0.00001 0.34433 33 A17 0.03378 0.02998 0.00000 0.34438 34 A18 0.18342 -0.09383 0.00001 0.34453 35 A19 -0.11916 0.03602 0.00001 0.34529 36 A20 -0.04586 -0.01117 -0.00001 0.34538 37 A21 -0.02098 -0.09933 0.00000 0.34598 38 A22 -0.00290 -0.00647 -0.00001 0.35110 39 A23 -0.00176 -0.00151 -0.00002 0.38172 40 A24 -0.01095 0.00498 0.00003 0.38989 41 A25 0.13407 -0.08818 0.00000 0.41006 42 A26 0.01091 -0.00275 -0.00010 0.45204 43 A27 -0.04481 -0.09360 0.000001000.00000 44 A28 -0.03530 0.04383 0.000001000.00000 45 A29 -0.00313 0.03219 0.000001000.00000 46 A30 -0.01603 0.01759 0.000001000.00000 47 D1 -0.05968 0.00900 0.000001000.00000 48 D2 -0.05861 0.00854 0.000001000.00000 49 D3 -0.06185 0.00565 0.000001000.00000 50 D4 0.05266 -0.00330 0.000001000.00000 51 D5 0.05373 -0.00377 0.000001000.00000 52 D6 0.05049 -0.00665 0.000001000.00000 53 D7 -0.00266 0.00616 0.000001000.00000 54 D8 -0.00159 0.00569 0.000001000.00000 55 D9 -0.00483 0.00281 0.000001000.00000 56 D10 0.21472 -0.04527 0.000001000.00000 57 D11 0.07073 -0.05137 0.000001000.00000 58 D12 0.23692 0.11678 0.000001000.00000 59 D13 0.09294 0.11067 0.000001000.00000 60 D14 0.23179 -0.10368 0.000001000.00000 61 D15 0.08781 -0.10979 0.000001000.00000 62 D16 -0.14368 0.03879 0.000001000.00000 63 D17 -0.09446 0.04670 0.000001000.00000 64 D18 -0.06967 -0.13214 0.000001000.00000 65 D19 -0.02046 -0.12424 0.000001000.00000 66 D20 -0.18877 0.10566 0.000001000.00000 67 D21 -0.13956 0.11357 0.000001000.00000 68 D22 -0.03965 -0.11568 0.000001000.00000 69 D23 -0.21534 0.10999 0.000001000.00000 70 D24 -0.11967 -0.05415 0.000001000.00000 71 D25 0.10277 -0.10895 0.000001000.00000 72 D26 -0.07292 0.11672 0.000001000.00000 73 D27 0.02275 -0.04742 0.000001000.00000 74 D28 0.00618 0.00235 0.000001000.00000 75 D29 0.02546 0.01427 0.000001000.00000 76 D30 0.00008 0.01060 0.000001000.00000 77 D31 -0.06674 0.00209 0.000001000.00000 78 D32 -0.04746 0.01402 0.000001000.00000 79 D33 -0.07284 0.01035 0.000001000.00000 80 D34 0.06585 -0.01082 0.000001000.00000 81 D35 0.08514 0.00110 0.000001000.00000 82 D36 0.05976 -0.00256 0.000001000.00000 83 D37 0.05434 0.05466 0.000001000.00000 84 D38 -0.03668 0.09919 0.000001000.00000 85 D39 0.08005 -0.09857 0.000001000.00000 86 D40 0.00700 0.04543 0.000001000.00000 87 D41 -0.08402 0.08996 0.000001000.00000 88 D42 0.03271 -0.10780 0.000001000.00000 RFO step: Lambda0=5.403414612D-09 Lambda=-1.22852943D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019444 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04318 0.00002 0.00000 0.00040 0.00040 4.04358 R2 2.03002 0.00001 0.00000 0.00002 0.00002 2.03005 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.61067 -0.00003 0.00000 -0.00008 -0.00008 2.61059 R5 2.03002 0.00001 0.00000 0.00004 0.00004 2.03005 R6 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R7 2.61064 -0.00001 0.00000 -0.00007 -0.00007 2.61057 R8 2.61067 -0.00007 0.00000 -0.00008 -0.00008 2.61059 R9 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03405 R10 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R12 4.04361 0.00002 0.00000 -0.00003 -0.00003 4.04358 R13 2.61069 -0.00006 0.00000 -0.00008 -0.00008 2.61061 R14 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03405 R15 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 R16 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 A1 1.59522 0.00000 0.00000 -0.00003 -0.00003 1.59519 A2 1.76435 0.00000 0.00000 -0.00015 -0.00015 1.76420 A3 1.80441 0.00000 0.00000 0.00003 0.00003 1.80444 A4 2.00158 0.00000 0.00000 0.00003 0.00003 2.00161 A5 2.07415 0.00001 0.00000 0.00016 0.00016 2.07431 A6 2.08820 -0.00001 0.00000 -0.00010 -0.00010 2.08809 A7 1.59509 0.00001 0.00000 0.00013 0.00013 1.59522 A8 1.76434 0.00000 0.00000 -0.00022 -0.00022 1.76412 A9 1.80456 -0.00001 0.00000 -0.00012 -0.00012 1.80443 A10 2.00161 0.00000 0.00000 0.00002 0.00002 2.00162 A11 2.07411 0.00001 0.00000 0.00019 0.00019 2.07430 A12 2.08820 0.00000 0.00000 -0.00008 -0.00008 2.08812 A13 2.12350 0.00004 0.00000 0.00012 0.00012 2.12362 A14 2.05002 -0.00002 0.00000 -0.00003 -0.00003 2.04999 A15 2.04995 -0.00002 0.00000 -0.00003 -0.00003 2.04992 A16 2.08808 0.00000 0.00000 0.00007 0.00007 2.08814 A17 2.07437 0.00000 0.00000 -0.00007 -0.00007 2.07430 A18 1.80432 0.00000 0.00000 0.00007 0.00007 1.80439 A19 2.00158 0.00000 0.00000 0.00009 0.00009 2.00167 A20 1.76401 0.00000 0.00000 -0.00013 -0.00013 1.76388 A21 1.59551 -0.00001 0.00000 -0.00012 -0.00012 1.59539 A22 2.12343 0.00004 0.00000 0.00022 0.00022 2.12365 A23 2.05003 -0.00002 0.00000 -0.00008 -0.00008 2.04995 A24 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A25 1.80447 -0.00001 0.00000 0.00001 0.00001 1.80448 A26 1.76405 0.00001 0.00000 -0.00007 -0.00007 1.76397 A27 1.59529 -0.00001 0.00000 -0.00004 -0.00004 1.59525 A28 2.08803 0.00001 0.00000 -0.00001 -0.00001 2.08802 A29 2.07440 0.00000 0.00000 0.00002 0.00002 2.07442 A30 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 D1 -0.00035 0.00000 0.00000 -0.00006 -0.00006 -0.00041 D2 2.01543 0.00000 0.00000 -0.00004 -0.00004 2.01539 D3 -2.09677 -0.00001 0.00000 -0.00027 -0.00027 -2.09704 D4 -2.01613 0.00000 0.00000 -0.00007 -0.00007 -2.01620 D5 -0.00036 0.00000 0.00000 -0.00005 -0.00005 -0.00040 D6 2.17063 -0.00001 0.00000 -0.00028 -0.00028 2.17035 D7 2.09612 0.00001 0.00000 0.00010 0.00010 2.09623 D8 -2.17129 0.00001 0.00000 0.00012 0.00012 -2.17116 D9 -0.00030 0.00000 0.00000 -0.00011 -0.00011 -0.00041 D10 -1.13026 0.00002 0.00000 0.00021 0.00021 -1.13005 D11 1.63757 0.00001 0.00000 0.00037 0.00037 1.63794 D12 0.60092 0.00001 0.00000 0.00024 0.00024 0.60116 D13 -2.91444 0.00001 0.00000 0.00040 0.00040 -2.91404 D14 -3.07246 0.00002 0.00000 0.00042 0.00042 -3.07203 D15 -0.30463 0.00001 0.00000 0.00058 0.00058 -0.30404 D16 1.13035 -0.00001 0.00000 -0.00001 -0.00001 1.13035 D17 -1.63744 -0.00001 0.00000 -0.00011 -0.00011 -1.63755 D18 -0.60075 -0.00001 0.00000 -0.00015 -0.00015 -0.60090 D19 2.91465 -0.00001 0.00000 -0.00025 -0.00025 2.91439 D20 3.07264 -0.00002 0.00000 -0.00040 -0.00040 3.07224 D21 0.30485 -0.00002 0.00000 -0.00051 -0.00051 0.30435 D22 3.07217 -0.00001 0.00000 -0.00013 -0.00013 3.07204 D23 -0.60102 0.00000 0.00000 0.00008 0.00008 -0.60094 D24 1.13052 -0.00002 0.00000 -0.00004 -0.00004 1.13047 D25 0.30433 -0.00001 0.00000 -0.00029 -0.00029 0.30404 D26 2.91432 0.00001 0.00000 -0.00008 -0.00008 2.91424 D27 -1.63733 -0.00001 0.00000 -0.00020 -0.00020 -1.63753 D28 -0.00033 0.00000 0.00000 -0.00016 -0.00016 -0.00049 D29 2.17030 0.00000 0.00000 -0.00020 -0.00020 2.17011 D30 -2.09709 0.00001 0.00000 -0.00017 -0.00017 -2.09726 D31 -2.17095 0.00000 0.00000 -0.00021 -0.00021 -2.17115 D32 -0.00031 0.00000 0.00000 -0.00024 -0.00024 -0.00055 D33 2.01548 0.00000 0.00000 -0.00022 -0.00022 2.01526 D34 2.09644 -0.00001 0.00000 -0.00026 -0.00026 2.09618 D35 -2.01612 0.00000 0.00000 -0.00029 -0.00029 -2.01641 D36 -0.00032 0.00000 0.00000 -0.00027 -0.00027 -0.00059 D37 -1.13000 0.00001 0.00000 0.00008 0.00008 -1.12992 D38 -3.07178 0.00000 0.00000 0.00017 0.00017 -3.07161 D39 0.60138 0.00000 0.00000 0.00004 0.00004 0.60142 D40 1.63780 0.00001 0.00000 0.00019 0.00019 1.63799 D41 -0.30398 0.00000 0.00000 0.00028 0.00028 -0.30370 D42 -2.91401 -0.00001 0.00000 0.00015 0.00015 -2.91386 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-5.872311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1396 1.5481 4.081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R7 R(2,12) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.074 1.0868 1.098 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0743 1.0885 1.0997 -DE/DX = 0.0 ! ! R12 R(8,13) 2.1398 3.7264 1.5481 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(13,15) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 91.3991 110.3198 108.0189 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.0898 108.8853 106.7206 -DE/DX = 0.0 ! ! A3 A(2,1,7) 103.3853 110.0 55.6736 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6823 106.6601 116.4777 -DE/DX = 0.0 ! ! A5 A(3,1,7) 118.8403 110.4543 121.8701 -DE/DX = 0.0 ! ! A6 A(4,1,7) 119.6449 110.4583 121.6516 -DE/DX = 0.0 ! ! A7 A(1,2,5) 91.392 112.9151 106.7206 -DE/DX = 0.0 ! ! A8 A(1,2,6) 101.0893 111.4155 108.0189 -DE/DX = 0.0 ! ! A9 A(1,2,12) 103.3935 100.0 55.6736 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.6835 106.6601 116.4777 -DE/DX = 0.0 ! ! A11 A(5,2,12) 118.838 113.0432 121.6516 -DE/DX = 0.0 ! ! A12 A(6,2,12) 119.6453 112.9111 121.8701 -DE/DX = 0.0 ! ! A13 A(1,7,8) 121.6674 125.2867 125.2867 -DE/DX = 0.0 ! ! A14 A(1,7,9) 117.4575 115.7271 118.9816 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.4534 118.9816 115.7271 -DE/DX = 0.0 ! ! A16 A(7,8,10) 119.638 121.8701 110.4543 -DE/DX = 0.0 ! ! A17 A(7,8,11) 118.8527 121.6516 110.4583 -DE/DX = 0.0 ! ! A18 A(7,8,13) 103.38 57.1613 110.0 -DE/DX = 0.0 ! ! A19 A(10,8,11) 114.682 116.4777 106.6601 -DE/DX = 0.0 ! ! A20 A(10,8,13) 101.0702 105.0979 110.3198 -DE/DX = 0.0 ! ! A21 A(11,8,13) 91.4158 108.297 108.8853 -DE/DX = 0.0 ! ! A22 A(2,12,13) 121.6633 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(2,12,14) 117.4583 115.7271 118.9816 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4557 118.9816 115.7271 -DE/DX = 0.0 ! ! A25 A(8,13,12) 103.3886 59.3911 110.0 -DE/DX = 0.0 ! ! A26 A(8,13,15) 101.0724 100.953 108.8853 -DE/DX = 0.0 ! ! A27 A(8,13,16) 91.4034 110.4721 110.3198 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.635 121.8701 110.4583 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8543 121.6516 110.4543 -DE/DX = 0.0 ! ! A30 A(15,13,16) 114.6839 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0201 -1.6951 -125.9629 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.4754 118.314 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -120.1361 -122.0965 116.7568 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.516 -118.4252 0.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -0.0205 1.5838 125.9629 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 124.368 121.1733 -117.2803 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 120.099 120.4014 117.2803 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -124.4055 -119.5895 -116.7568 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -0.017 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -64.7589 -118.5281 -88.617 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 93.826 60.6753 90.5626 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 34.4301 3.4886 -179.564 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -166.985 -177.308 -0.3844 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -176.0387 121.2457 0.7141 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -17.4539 -59.5509 179.8937 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 64.7643 118.5281 88.617 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -93.8184 -60.6753 -90.5626 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -34.4204 -1.7806 -0.7141 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 166.997 179.016 -179.8937 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 176.0495 -122.9797 179.564 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 17.4668 57.8169 0.3844 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 176.0222 179.564 -3.4886 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -34.436 -0.7141 -121.2457 -DE/DX = 0.0 ! ! D24 D(1,7,8,13) 64.7738 91.6402 118.5281 -DE/DX = 0.0 ! ! D25 D(9,7,8,10) 17.4365 0.3844 177.308 -DE/DX = 0.0 ! ! D26 D(9,7,8,11) 166.9784 -179.8937 59.5509 -DE/DX = 0.0 ! ! D27 D(9,7,8,13) -93.8119 -87.5394 -60.6753 -DE/DX = 0.0 ! ! D28 D(7,8,13,12) -0.019 -2.1653 0.0 -DE/DX = 0.0 ! ! D29 D(7,8,13,15) 124.3492 118.5228 121.1733 -DE/DX = 0.0 ! ! D30 D(7,8,13,16) -120.1545 -117.6295 -122.0965 -DE/DX = 0.0 ! ! D31 D(10,8,13,12) -124.386 -120.6395 122.0965 -DE/DX = 0.0 ! ! D32 D(10,8,13,15) -0.0179 0.0486 -116.7301 -DE/DX = 0.0 ! ! D33 D(10,8,13,16) 115.4785 123.8963 0.0 -DE/DX = 0.0 ! ! D34 D(11,8,13,12) 120.1169 114.2198 -121.1733 -DE/DX = 0.0 ! ! D35 D(11,8,13,15) -115.5149 -125.0921 0.0 -DE/DX = 0.0 ! ! D36 D(11,8,13,16) -0.0185 -1.2444 116.7301 -DE/DX = 0.0 ! ! D37 D(2,12,13,8) -64.7442 -95.7561 -118.5281 -DE/DX = 0.0 ! ! D38 D(2,12,13,15) -176.0001 -179.564 121.2457 -DE/DX = 0.0 ! ! D39 D(2,12,13,16) 34.4565 0.7141 3.4886 -DE/DX = 0.0 ! ! D40 D(14,12,13,8) 93.839 83.4235 60.6753 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -17.4169 -0.3844 -59.5509 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -166.9603 179.8937 -177.308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.173432 -0.027642 0.043877 2 6 0 -3.609741 -0.561503 -1.315375 3 1 0 -4.480207 0.022450 0.862979 4 1 0 -5.778178 -0.914852 0.021791 5 1 0 -2.878214 -0.524104 -0.529590 6 1 0 -3.912352 -1.551938 -1.599635 7 6 0 -5.667747 1.149574 -0.483736 8 6 0 -4.897256 2.294323 -0.550487 9 1 0 -6.511450 1.079805 -1.148487 10 1 0 -5.291937 3.173234 -1.024957 11 1 0 -4.187036 2.487530 0.231994 12 6 0 -3.636693 0.455806 -2.249650 13 6 0 -3.333789 1.760292 -1.910295 14 1 0 -4.221904 0.297485 -3.139058 15 1 0 -3.427306 2.536067 -2.647042 16 1 0 -2.584928 1.940638 -1.161505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139557 0.000000 3 H 1.074243 2.417425 0.000000 4 H 1.073940 2.571962 1.808553 0.000000 5 H 2.417305 1.074239 2.191883 2.977666 0.000000 6 H 2.571952 1.073936 2.977520 2.552686 1.808557 7 C 1.381506 2.802641 2.119976 2.128287 3.253428 8 C 2.412688 3.224669 2.707992 3.376734 3.467059 9 H 2.106766 3.337912 3.047941 2.426086 4.019447 10 H 3.376693 4.106384 3.761735 4.247889 4.443169 11 H 2.708220 3.467596 2.561388 3.761931 3.370899 12 C 2.802777 1.381490 3.253886 3.409414 2.119934 13 C 3.224869 2.412636 3.467769 4.106627 2.707833 14 H 3.337992 2.106757 4.019785 3.725951 3.047923 15 H 4.106411 3.376620 4.443774 4.955614 3.761616 16 H 3.468058 2.708252 3.371953 4.444194 2.561306 6 7 8 9 10 6 H 0.000000 7 C 3.409517 0.000000 8 C 4.106637 1.381508 0.000000 9 H 3.726247 1.076381 2.106723 0.000000 10 H 4.955881 2.128228 1.073955 2.425885 0.000000 11 H 4.443829 2.120118 1.074252 3.048003 1.808570 12 C 2.128273 2.779379 2.802912 3.141045 3.409416 13 C 3.376701 2.802750 2.139789 3.337805 2.571881 14 H 2.426110 3.141218 3.338288 3.133116 3.726168 15 H 4.247837 3.409081 2.571913 3.725361 2.552252 16 H 3.761927 3.254063 2.417704 4.019798 2.977555 11 12 13 14 15 11 H 0.000000 12 C 3.254126 0.000000 13 C 2.417914 1.381519 0.000000 14 H 4.020138 1.076376 2.106754 0.000000 15 H 2.977985 2.128203 1.073951 2.425844 0.000000 16 H 2.192642 2.120140 1.074245 3.048009 1.808579 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 1.070088 -1.206167 -0.178224 2 6 0 -1.069469 -1.206507 -0.178549 3 1 0 1.096492 -1.280526 -1.249565 4 1 0 1.276724 -2.123693 0.340230 5 1 0 -1.095391 -1.280500 -1.249923 6 1 0 -1.275962 -2.124282 0.339513 7 6 0 1.389623 0.000313 0.414114 8 6 0 1.069640 1.206521 -0.178538 9 1 0 1.566357 0.000522 1.475887 10 1 0 1.275743 2.124196 0.339897 11 1 0 1.096044 1.280862 -1.249889 12 6 0 -1.389756 -0.000360 0.414022 13 6 0 -1.070149 1.206129 -0.178287 14 1 0 -1.566759 -0.000506 1.475746 15 1 0 -1.276509 2.123555 0.340476 16 1 0 -1.096598 1.280806 -1.249607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350659 3.7593135 2.3805729 ********************************************************************** 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 -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09240 -1.03908 -0.94468 -0.87850 Alpha occ. eigenvalues -- -0.77586 -0.72507 -0.66473 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56344 -0.54063 -0.52288 -0.50440 -0.48526 Alpha occ. eigenvalues -- -0.47662 -0.31355 -0.29210 Alpha virt. eigenvalues -- 0.14556 0.17077 0.26440 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31839 0.34070 0.35700 0.37632 0.38687 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43026 0.48099 0.53547 Alpha virt. eigenvalues -- 0.59314 0.63300 0.84107 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96903 0.98631 1.00493 1.01014 1.07034 Alpha virt. eigenvalues -- 1.08308 1.09473 1.12991 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25691 1.25777 1.31738 1.32586 1.32649 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37355 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46663 1.47395 1.61235 1.78604 Alpha virt. eigenvalues -- 1.84836 1.86676 1.97391 2.11076 2.63469 Alpha virt. eigenvalues -- 2.69607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342334 0.081178 0.395186 0.392454 -0.016312 -0.009504 2 C 0.081178 5.342298 -0.016304 -0.009500 0.395189 0.392454 3 H 0.395186 -0.016304 0.477461 -0.023487 -0.001578 0.000227 4 H 0.392454 -0.009500 -0.023487 0.468322 0.000227 -0.000081 5 H -0.016312 0.395189 -0.001578 0.000227 0.477471 -0.023484 6 H -0.009504 0.392454 0.000227 -0.000081 -0.023484 0.468323 7 C 0.439182 -0.033031 -0.054319 -0.044203 -0.000075 0.000416 8 C -0.105852 -0.020014 0.000906 0.003247 0.000334 0.000120 9 H -0.043461 0.000475 0.002374 -0.002367 -0.000006 -0.000007 10 H 0.003248 0.000120 -0.000029 -0.000059 -0.000004 -0.000001 11 H 0.000905 0.000333 0.001746 -0.000029 -0.000069 -0.000004 12 C -0.033025 0.439186 -0.000073 0.000416 -0.054324 -0.044203 13 C -0.020012 -0.105869 0.000333 0.000120 0.000907 0.003248 14 H 0.000473 -0.043463 -0.000006 -0.000007 0.002374 -0.002367 15 H 0.000120 0.003249 -0.000004 -0.000001 -0.000029 -0.000059 16 H 0.000332 0.000904 -0.000069 -0.000004 0.001746 -0.000029 7 8 9 10 11 12 1 C 0.439182 -0.105852 -0.043461 0.003248 0.000905 -0.033025 2 C -0.033031 -0.020014 0.000475 0.000120 0.000333 0.439186 3 H -0.054319 0.000906 0.002374 -0.000029 0.001746 -0.000073 4 H -0.044203 0.003247 -0.002367 -0.000059 -0.000029 0.000416 5 H -0.000075 0.000334 -0.000006 -0.000004 -0.000069 -0.054324 6 H 0.000416 0.000120 -0.000007 -0.000001 -0.000004 -0.044203 7 C 5.282033 0.439279 0.407748 -0.044221 -0.054293 -0.086099 8 C 0.439279 5.342228 -0.043464 0.392452 0.395183 -0.033016 9 H 0.407748 -0.043464 0.469744 -0.002369 0.002373 -0.000292 10 H -0.044221 0.392452 -0.002369 0.468347 -0.023491 0.000417 11 H -0.054293 0.395183 0.002373 -0.023491 0.477431 -0.000074 12 C -0.086099 -0.033016 -0.000292 0.000417 -0.000074 5.282067 13 C -0.033022 0.081116 0.000476 -0.009498 -0.016276 0.439283 14 H -0.000293 0.000477 0.000042 -0.000007 -0.000006 0.407753 15 H 0.000417 -0.009496 -0.000007 -0.000082 0.000227 -0.044226 16 H -0.000076 -0.016281 -0.000006 0.000226 -0.001574 -0.054285 13 14 15 16 1 C -0.020012 0.000473 0.000120 0.000332 2 C -0.105869 -0.043463 0.003249 0.000904 3 H 0.000333 -0.000006 -0.000004 -0.000069 4 H 0.000120 -0.000007 -0.000001 -0.000004 5 H 0.000907 0.002374 -0.000029 0.001746 6 H 0.003248 -0.002367 -0.000059 -0.000029 7 C -0.033022 -0.000293 0.000417 -0.000076 8 C 0.081116 0.000477 -0.009496 -0.016281 9 H 0.000476 0.000042 -0.000007 -0.000006 10 H -0.009498 -0.000007 -0.000082 0.000226 11 H -0.016276 -0.000006 0.000227 -0.001574 12 C 0.439283 0.407753 -0.044226 -0.054285 13 C 5.342211 -0.043459 0.392452 0.395182 14 H -0.043459 0.469745 -0.002369 0.002373 15 H 0.392452 -0.002369 0.468356 -0.023489 16 H 0.395182 0.002373 -0.023489 0.477410 Mulliken charges: 1 1 C -0.427248 2 C -0.427205 3 H 0.217635 4 H 0.214951 5 H 0.217632 6 H 0.214951 7 C -0.219442 8 C -0.427218 9 H 0.208748 10 H 0.214950 11 H 0.217619 12 C -0.219504 13 C -0.427193 14 H 0.208742 15 H 0.214941 16 H 0.217640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005338 2 C 0.005378 7 C -0.010694 8 C 0.005351 12 C -0.010762 13 C 0.005388 Electronic spatial extent (au): = 587.7402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8250 YY= -35.7159 ZZ= -36.1430 XY= -0.0016 XZ= -0.0008 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9303 YY= 3.1787 ZZ= 2.7516 XY= -0.0016 XZ= -0.0008 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0014 ZZZ= -1.4115 XYY= 0.0006 XXY= -0.0021 XXZ= 2.2430 XZZ= 0.0004 YZZ= 0.0024 YYZ= 1.4199 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1117 YYYY= -307.7460 ZZZZ= -89.1520 XXXY= -0.0108 XXXZ= -0.0059 YYYX= -0.0006 YYYZ= -0.0005 ZZZX= -0.0015 ZZZY= -0.0016 XXYY= -116.4515 XXZZ= -75.9926 YYZZ= -68.2366 XXYZ= -0.0036 YYXZ= -0.0010 ZZXY= -0.0027 N-N= 2.288385977671D+02 E-N=-9.960225536487D+02 KE= 2.312133376439D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|KWL11|15-Mar-2014 |0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0 ,1|C,-5.1734319061,-0.0276418271,0.0438774451|C,-3.6097409211,-0.56150 34278,-1.3153750865|H,-4.4802072562,0.0224499223,0.8629794771|H,-5.778 1780826,-0.9148521512,0.0217905283|H,-2.8782142495,-0.5241041385,-0.52 95896921|H,-3.9123515972,-1.5519381411,-1.5996347039|C,-5.6677466641,1 .1495737,-0.4837358765|C,-4.8972555638,2.2943229335,-0.550486828|H,-6. 5114497117,1.0798045607,-1.1484870553|H,-5.2919366285,3.1732339682,-1. 0249572784|H,-4.1870355716,2.4875297966,0.2319943345|C,-3.6366925265,0 .4558063759,-2.2496498401|C,-3.3337886446,1.7602917393,-1.9102947105|H ,-4.2219042605,0.2974845282,-3.1390582794|H,-3.4273057694,2.5360671241 ,-2.6470422453|H,-2.5849280667,1.9406378769,-1.161505189||Version=EM64 W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=6.172e-009|RMSF=2.788e-005 |Dipole=0.0419236,0.00676,0.0457192|Quadrupole=-1.3974547,1.937958,-0. 5405033,1.2122146,2.9880486,-1.0985513|PG=C01 [X(C6H10)]||@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 22:03:18 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.1734319061,-0.0276418271,0.0438774451 C,0,-3.6097409211,-0.5615034278,-1.3153750865 H,0,-4.4802072562,0.0224499223,0.8629794771 H,0,-5.7781780826,-0.9148521512,0.0217905283 H,0,-2.8782142495,-0.5241041385,-0.5295896921 H,0,-3.9123515972,-1.5519381411,-1.5996347039 C,0,-5.6677466641,1.1495737,-0.4837358765 C,0,-4.8972555638,2.2943229335,-0.550486828 H,0,-6.5114497117,1.0798045607,-1.1484870553 H,0,-5.2919366285,3.1732339682,-1.0249572784 H,0,-4.1870355716,2.4875297966,0.2319943345 C,0,-3.6366925265,0.4558063759,-2.2496498401 C,0,-3.3337886446,1.7602917393,-1.9102947105 H,0,-4.2219042605,0.2974845282,-3.1390582794 H,0,-3.4273057694,2.5360671241,-2.6470422453 H,0,-2.5849280667,1.9406378769,-1.161505189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1396 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3815 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.074 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.1398 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 91.3991 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.0898 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 103.3853 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.6823 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 118.8403 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 119.6449 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 91.392 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 101.0893 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 103.3935 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 114.6835 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 118.838 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 119.6453 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 121.6674 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 117.4575 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 117.4534 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 119.638 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 118.8527 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 103.38 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 114.682 calculate D2E/DX2 analytically ! ! A20 A(10,8,13) 101.0702 calculate D2E/DX2 analytically ! ! A21 A(11,8,13) 91.4158 calculate D2E/DX2 analytically ! ! A22 A(2,12,13) 121.6633 calculate D2E/DX2 analytically ! ! A23 A(2,12,14) 117.4583 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4557 calculate D2E/DX2 analytically ! ! A25 A(8,13,12) 103.3886 calculate D2E/DX2 analytically ! ! A26 A(8,13,15) 101.0724 calculate D2E/DX2 analytically ! ! A27 A(8,13,16) 91.4034 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.635 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8543 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 114.6839 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.0201 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 115.4754 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -120.1361 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -115.516 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -0.0205 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,12) 124.368 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) 120.099 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) -124.4055 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,12) -0.017 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -64.7589 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 93.826 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 34.4301 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -166.985 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -176.0387 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) -17.4539 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) 64.7643 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -93.8184 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,13) -34.4204 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,14) 166.997 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 176.0495 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,14) 17.4668 calculate D2E/DX2 analytically ! ! D22 D(1,7,8,10) 176.0222 calculate D2E/DX2 analytically ! ! D23 D(1,7,8,11) -34.436 calculate D2E/DX2 analytically ! ! D24 D(1,7,8,13) 64.7738 calculate D2E/DX2 analytically ! ! D25 D(9,7,8,10) 17.4365 calculate D2E/DX2 analytically ! ! D26 D(9,7,8,11) 166.9784 calculate D2E/DX2 analytically ! ! D27 D(9,7,8,13) -93.8119 calculate D2E/DX2 analytically ! ! D28 D(7,8,13,12) -0.019 calculate D2E/DX2 analytically ! ! D29 D(7,8,13,15) 124.3492 calculate D2E/DX2 analytically ! ! D30 D(7,8,13,16) -120.1545 calculate D2E/DX2 analytically ! ! D31 D(10,8,13,12) -124.386 calculate D2E/DX2 analytically ! ! D32 D(10,8,13,15) -0.0179 calculate D2E/DX2 analytically ! ! D33 D(10,8,13,16) 115.4785 calculate D2E/DX2 analytically ! ! D34 D(11,8,13,12) 120.1169 calculate D2E/DX2 analytically ! ! D35 D(11,8,13,15) -115.5149 calculate D2E/DX2 analytically ! ! D36 D(11,8,13,16) -0.0185 calculate D2E/DX2 analytically ! ! D37 D(2,12,13,8) -64.7442 calculate D2E/DX2 analytically ! ! D38 D(2,12,13,15) -176.0001 calculate D2E/DX2 analytically ! ! D39 D(2,12,13,16) 34.4565 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,8) 93.839 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -17.4169 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -166.9603 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 -5.173432 -0.027642 0.043877 2 6 0 -3.609741 -0.561503 -1.315375 3 1 0 -4.480207 0.022450 0.862979 4 1 0 -5.778178 -0.914852 0.021791 5 1 0 -2.878214 -0.524104 -0.529590 6 1 0 -3.912352 -1.551938 -1.599635 7 6 0 -5.667747 1.149574 -0.483736 8 6 0 -4.897256 2.294323 -0.550487 9 1 0 -6.511450 1.079805 -1.148487 10 1 0 -5.291937 3.173234 -1.024957 11 1 0 -4.187036 2.487530 0.231994 12 6 0 -3.636693 0.455806 -2.249650 13 6 0 -3.333789 1.760292 -1.910295 14 1 0 -4.221904 0.297485 -3.139058 15 1 0 -3.427306 2.536067 -2.647042 16 1 0 -2.584928 1.940638 -1.161505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139557 0.000000 3 H 1.074243 2.417425 0.000000 4 H 1.073940 2.571962 1.808553 0.000000 5 H 2.417305 1.074239 2.191883 2.977666 0.000000 6 H 2.571952 1.073936 2.977520 2.552686 1.808557 7 C 1.381506 2.802641 2.119976 2.128287 3.253428 8 C 2.412688 3.224669 2.707992 3.376734 3.467059 9 H 2.106766 3.337912 3.047941 2.426086 4.019447 10 H 3.376693 4.106384 3.761735 4.247889 4.443169 11 H 2.708220 3.467596 2.561388 3.761931 3.370899 12 C 2.802777 1.381490 3.253886 3.409414 2.119934 13 C 3.224869 2.412636 3.467769 4.106627 2.707833 14 H 3.337992 2.106757 4.019785 3.725951 3.047923 15 H 4.106411 3.376620 4.443774 4.955614 3.761616 16 H 3.468058 2.708252 3.371953 4.444194 2.561306 6 7 8 9 10 6 H 0.000000 7 C 3.409517 0.000000 8 C 4.106637 1.381508 0.000000 9 H 3.726247 1.076381 2.106723 0.000000 10 H 4.955881 2.128228 1.073955 2.425885 0.000000 11 H 4.443829 2.120118 1.074252 3.048003 1.808570 12 C 2.128273 2.779379 2.802912 3.141045 3.409416 13 C 3.376701 2.802750 2.139789 3.337805 2.571881 14 H 2.426110 3.141218 3.338288 3.133116 3.726168 15 H 4.247837 3.409081 2.571913 3.725361 2.552252 16 H 3.761927 3.254063 2.417704 4.019798 2.977555 11 12 13 14 15 11 H 0.000000 12 C 3.254126 0.000000 13 C 2.417914 1.381519 0.000000 14 H 4.020138 1.076376 2.106754 0.000000 15 H 2.977985 2.128203 1.073951 2.425844 0.000000 16 H 2.192642 2.120140 1.074245 3.048009 1.808579 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 1.070088 -1.206167 -0.178224 2 6 0 -1.069469 -1.206507 -0.178549 3 1 0 1.096492 -1.280526 -1.249565 4 1 0 1.276724 -2.123693 0.340230 5 1 0 -1.095391 -1.280500 -1.249923 6 1 0 -1.275962 -2.124282 0.339513 7 6 0 1.389623 0.000313 0.414114 8 6 0 1.069640 1.206521 -0.178538 9 1 0 1.566357 0.000522 1.475887 10 1 0 1.275743 2.124196 0.339897 11 1 0 1.096044 1.280862 -1.249889 12 6 0 -1.389756 -0.000360 0.414022 13 6 0 -1.070149 1.206129 -0.178287 14 1 0 -1.566759 -0.000506 1.475746 15 1 0 -1.276509 2.123555 0.340476 16 1 0 -1.096598 1.280806 -1.249607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350659 3.7593135 2.3805729 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8385977671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\e\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802383 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.20D-03 6.12D-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= 1.99D-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= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.94D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.74D-13 3.07D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.58D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09240 -1.03908 -0.94468 -0.87850 Alpha occ. eigenvalues -- -0.77586 -0.72507 -0.66473 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56344 -0.54063 -0.52288 -0.50440 -0.48526 Alpha occ. eigenvalues -- -0.47662 -0.31355 -0.29210 Alpha virt. eigenvalues -- 0.14556 0.17077 0.26440 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31839 0.34070 0.35700 0.37632 0.38687 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43026 0.48099 0.53547 Alpha virt. eigenvalues -- 0.59314 0.63300 0.84107 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96903 0.98631 1.00493 1.01014 1.07034 Alpha virt. eigenvalues -- 1.08308 1.09473 1.12991 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25691 1.25777 1.31738 1.32586 1.32649 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37355 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46663 1.47395 1.61235 1.78604 Alpha virt. eigenvalues -- 1.84836 1.86676 1.97391 2.11076 2.63469 Alpha virt. eigenvalues -- 2.69607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342334 0.081178 0.395186 0.392454 -0.016312 -0.009504 2 C 0.081178 5.342298 -0.016304 -0.009500 0.395189 0.392454 3 H 0.395186 -0.016304 0.477461 -0.023487 -0.001578 0.000227 4 H 0.392454 -0.009500 -0.023487 0.468322 0.000227 -0.000081 5 H -0.016312 0.395189 -0.001578 0.000227 0.477471 -0.023484 6 H -0.009504 0.392454 0.000227 -0.000081 -0.023484 0.468323 7 C 0.439182 -0.033031 -0.054319 -0.044203 -0.000075 0.000416 8 C -0.105852 -0.020014 0.000906 0.003247 0.000334 0.000120 9 H -0.043461 0.000475 0.002374 -0.002367 -0.000006 -0.000007 10 H 0.003248 0.000120 -0.000029 -0.000059 -0.000004 -0.000001 11 H 0.000905 0.000333 0.001746 -0.000029 -0.000069 -0.000004 12 C -0.033025 0.439186 -0.000073 0.000416 -0.054324 -0.044203 13 C -0.020012 -0.105869 0.000333 0.000120 0.000907 0.003248 14 H 0.000473 -0.043463 -0.000006 -0.000007 0.002374 -0.002367 15 H 0.000120 0.003249 -0.000004 -0.000001 -0.000029 -0.000059 16 H 0.000332 0.000904 -0.000069 -0.000004 0.001746 -0.000029 7 8 9 10 11 12 1 C 0.439182 -0.105852 -0.043461 0.003248 0.000905 -0.033025 2 C -0.033031 -0.020014 0.000475 0.000120 0.000333 0.439186 3 H -0.054319 0.000906 0.002374 -0.000029 0.001746 -0.000073 4 H -0.044203 0.003247 -0.002367 -0.000059 -0.000029 0.000416 5 H -0.000075 0.000334 -0.000006 -0.000004 -0.000069 -0.054324 6 H 0.000416 0.000120 -0.000007 -0.000001 -0.000004 -0.044203 7 C 5.282033 0.439279 0.407748 -0.044221 -0.054293 -0.086099 8 C 0.439279 5.342228 -0.043464 0.392452 0.395183 -0.033016 9 H 0.407748 -0.043464 0.469744 -0.002369 0.002373 -0.000292 10 H -0.044221 0.392452 -0.002369 0.468347 -0.023491 0.000417 11 H -0.054293 0.395183 0.002373 -0.023491 0.477431 -0.000074 12 C -0.086099 -0.033016 -0.000292 0.000417 -0.000074 5.282067 13 C -0.033022 0.081116 0.000476 -0.009498 -0.016276 0.439283 14 H -0.000293 0.000477 0.000042 -0.000007 -0.000006 0.407753 15 H 0.000417 -0.009496 -0.000007 -0.000082 0.000227 -0.044226 16 H -0.000076 -0.016281 -0.000006 0.000226 -0.001574 -0.054285 13 14 15 16 1 C -0.020012 0.000473 0.000120 0.000332 2 C -0.105869 -0.043463 0.003249 0.000904 3 H 0.000333 -0.000006 -0.000004 -0.000069 4 H 0.000120 -0.000007 -0.000001 -0.000004 5 H 0.000907 0.002374 -0.000029 0.001746 6 H 0.003248 -0.002367 -0.000059 -0.000029 7 C -0.033022 -0.000293 0.000417 -0.000076 8 C 0.081116 0.000477 -0.009496 -0.016281 9 H 0.000476 0.000042 -0.000007 -0.000006 10 H -0.009498 -0.000007 -0.000082 0.000226 11 H -0.016276 -0.000006 0.000227 -0.001574 12 C 0.439283 0.407753 -0.044226 -0.054285 13 C 5.342211 -0.043459 0.392452 0.395182 14 H -0.043459 0.469745 -0.002369 0.002373 15 H 0.392452 -0.002369 0.468356 -0.023489 16 H 0.395182 0.002373 -0.023489 0.477410 Mulliken charges: 1 1 C -0.427248 2 C -0.427205 3 H 0.217635 4 H 0.214951 5 H 0.217632 6 H 0.214951 7 C -0.219442 8 C -0.427218 9 H 0.208748 10 H 0.214950 11 H 0.217619 12 C -0.219504 13 C -0.427193 14 H 0.208742 15 H 0.214941 16 H 0.217640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005338 2 C 0.005378 7 C -0.010694 8 C 0.005351 12 C -0.010762 13 C 0.005388 APT charges: 1 1 C 0.064353 2 C 0.064494 3 H 0.003685 4 H 0.004945 5 H 0.003674 6 H 0.004939 7 C -0.168984 8 C 0.064383 9 H 0.022935 10 H 0.004959 11 H 0.003688 12 C -0.169067 13 C 0.064410 14 H 0.022943 15 H 0.004935 16 H 0.003706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072983 2 C 0.073107 7 C -0.146048 8 C 0.073030 12 C -0.146124 13 C 0.073052 Electronic spatial extent (au): = 587.7402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8250 YY= -35.7159 ZZ= -36.1430 XY= -0.0016 XZ= -0.0008 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9303 YY= 3.1787 ZZ= 2.7516 XY= -0.0016 XZ= -0.0008 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0014 ZZZ= -1.4115 XYY= 0.0006 XXY= -0.0021 XXZ= 2.2430 XZZ= 0.0004 YZZ= 0.0024 YYZ= 1.4199 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1117 YYYY= -307.7460 ZZZZ= -89.1520 XXXY= -0.0108 XXXZ= -0.0059 YYYX= -0.0006 YYYZ= -0.0005 ZZZX= -0.0016 ZZZY= -0.0016 XXYY= -116.4515 XXZZ= -75.9926 YYZZ= -68.2366 XXYZ= -0.0036 YYXZ= -0.0010 ZZXY= -0.0027 N-N= 2.288385977671D+02 E-N=-9.960225536400D+02 KE= 2.312133376448D+02 Exact polarizability: 63.734 -0.004 74.230 -0.002 -0.002 50.338 Approx polarizability: 59.554 -0.005 74.149 -0.002 -0.003 47.601 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1921 -1.6525 0.0006 0.0008 0.0008 3.0246 Low frequencies --- 5.5986 155.3989 382.1404 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2537627 1.1594754 0.3272034 Diagonal vibrational hyperpolarizability: -0.0193986 -0.0153422 0.5133196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.1921 155.3988 382.1404 Red. masses -- 8.4552 2.2247 5.3912 Frc consts -- 3.5167 0.0317 0.4639 IR Inten -- 1.6369 0.0000 0.0612 Raman Activ -- 27.0315 0.1932 41.9326 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 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 0.40 -0.06 -0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 3 1 0.27 -0.06 -0.03 0.12 -0.22 0.17 0.08 0.00 0.00 4 1 -0.02 0.01 -0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 5 1 -0.27 -0.06 -0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 6 1 0.02 0.01 -0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 7 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 8 6 0.40 -0.06 0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 9 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 10 1 0.02 0.01 0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 11 1 -0.27 -0.06 0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 12 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 13 6 -0.40 -0.06 0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 14 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 15 1 -0.02 0.01 0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 16 1 0.27 -0.06 0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.3033 442.0088 459.4215 Red. masses -- 4.5466 2.1414 2.1539 Frc consts -- 0.4186 0.2465 0.2679 IR Inten -- 0.0000 12.2503 0.0063 Raman Activ -- 21.0672 18.1634 1.7771 Depolar (P) -- 0.7500 0.7500 0.1199 Depolar (U) -- 0.8571 0.8571 0.2142 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 -0.04 0.05 2 6 0.21 0.16 0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 3 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 -0.18 -0.19 0.06 4 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 0.03 0.02 0.13 5 1 0.22 0.17 0.04 -0.24 0.06 -0.09 0.18 -0.22 0.06 6 1 0.23 0.16 0.04 -0.04 0.00 -0.09 -0.03 0.02 0.15 7 6 0.00 -0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.11 8 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.17 10 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 0.03 -0.02 0.13 11 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 -0.18 0.19 0.06 12 6 0.00 0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 13 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 14 1 0.00 0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.18 15 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.15 16 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 0.18 0.22 0.06 7 8 9 A A A Frequencies -- 459.8922 494.3334 858.5730 Red. masses -- 1.7181 1.8143 1.4369 Frc consts -- 0.2141 0.2612 0.6241 IR Inten -- 2.7527 0.0407 0.1290 Raman Activ -- 0.6479 8.1950 5.1412 Depolar (P) -- 0.7474 0.1999 0.7297 Depolar (U) -- 0.8554 0.3331 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 0.04 -0.01 2 6 -0.02 -0.09 0.03 -0.05 -0.08 0.02 0.00 0.04 -0.01 3 1 -0.08 0.37 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 4 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.12 5 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 6 1 0.03 0.04 0.27 0.01 0.03 0.25 0.38 0.03 0.13 7 6 0.02 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 8 6 -0.01 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.03 -0.02 9 1 0.12 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 10 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.37 -0.03 0.13 11 1 -0.08 -0.37 -0.05 0.12 0.32 0.04 0.22 0.08 -0.01 12 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 13 6 -0.02 0.09 0.03 -0.05 0.09 0.02 0.00 -0.03 -0.02 14 1 0.14 0.00 -0.09 0.32 0.00 -0.04 0.23 0.00 0.07 15 1 0.03 -0.04 0.27 0.01 -0.03 0.25 0.37 -0.03 0.13 16 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.22 0.08 -0.01 10 11 12 A A A Frequencies -- 865.4987 872.1393 886.0658 Red. masses -- 1.2605 1.4579 1.0882 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.9594 71.9970 7.3813 Raman Activ -- 1.1381 6.2377 0.6215 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 0.04 0.03 0.03 0.03 0.03 -0.02 -0.01 0.02 -0.03 3 1 -0.37 0.12 0.03 -0.12 0.02 0.02 0.18 -0.18 -0.02 4 1 -0.28 -0.06 -0.05 0.38 0.01 -0.04 -0.37 0.07 0.20 5 1 0.37 0.12 0.03 -0.12 -0.02 -0.02 -0.18 -0.18 -0.02 6 1 0.29 -0.06 -0.04 0.38 -0.01 0.04 0.37 0.07 0.20 7 6 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 8 6 0.04 0.03 -0.03 0.03 0.03 0.02 -0.01 0.02 0.03 9 1 0.01 -0.06 0.00 0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.30 -0.06 0.04 0.38 -0.01 -0.04 0.37 0.07 -0.20 11 1 0.37 0.12 -0.03 -0.12 -0.02 0.02 -0.18 -0.18 0.02 12 6 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 13 6 -0.04 0.03 -0.03 0.03 -0.03 -0.02 0.01 0.02 0.03 14 1 0.00 -0.06 0.00 0.39 0.00 0.09 0.00 -0.09 0.00 15 1 -0.29 -0.06 0.04 0.38 0.01 0.04 -0.37 0.07 -0.20 16 1 -0.37 0.12 -0.03 -0.12 0.02 -0.02 0.18 -0.18 0.02 13 14 15 A A A Frequencies -- 981.2940 1085.2889 1105.7447 Red. masses -- 1.2297 1.0421 1.8292 Frc consts -- 0.6977 0.7232 1.3177 IR Inten -- 0.0000 0.0000 2.6553 Raman Activ -- 0.7821 3.8373 7.1904 Depolar (P) -- 0.7500 0.7500 0.0463 Depolar (U) -- 0.8571 0.8571 0.0885 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 -0.03 0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 3 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 4 1 -0.27 0.11 0.19 0.25 0.15 0.14 -0.18 0.20 0.23 5 1 0.27 0.20 0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 6 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 7 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 8 6 0.00 0.03 0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 11 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 13 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 14 1 0.00 0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 15 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 16 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 0.09 0.07 0.01 16 17 18 A A A Frequencies -- 1119.3262 1131.0801 1160.7706 Red. masses -- 1.0766 1.9137 1.2594 Frc consts -- 0.7947 1.4425 0.9998 IR Inten -- 0.2041 26.4307 0.1530 Raman Activ -- 0.0001 0.1142 19.2535 Depolar (P) -- 0.7399 0.7500 0.3212 Depolar (U) -- 0.8505 0.8571 0.4862 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 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 3 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 4 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 5 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 6 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 7 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 8 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 9 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 10 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 11 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 12 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 13 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 14 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 15 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 16 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 19 20 21 A A A Frequencies -- 1162.6029 1188.2393 1198.2847 Red. masses -- 1.2209 1.2185 1.2364 Frc consts -- 0.9723 1.0136 1.0460 IR Inten -- 31.5403 0.0001 0.0001 Raman Activ -- 2.9784 5.3988 6.9426 Depolar (P) -- 0.7500 0.1484 0.7500 Depolar (U) -- 0.8571 0.2585 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 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 3 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 4 1 0.35 0.07 -0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 5 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 6 1 0.35 -0.07 0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 7 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 8 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 9 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.35 -0.07 -0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 11 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 12 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 0.01 0.00 13 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 14 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 15 1 0.35 0.07 0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 16 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 22 23 24 A A A Frequencies -- 1218.5748 1396.3973 1403.0977 Red. masses -- 1.2706 1.4489 2.0929 Frc consts -- 1.1117 1.6646 2.4276 IR Inten -- 20.3668 3.5464 2.1029 Raman Activ -- 3.2404 7.0487 2.6210 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 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 3 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 4 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 5 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 6 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 7 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 8 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 11 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 13 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 14 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 15 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 16 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 25 26 27 A A A Frequencies -- 1417.6579 1423.4062 1582.9277 Red. masses -- 1.8756 1.3473 1.3355 Frc consts -- 2.2209 1.6083 1.9716 IR Inten -- 0.1057 0.0000 10.4076 Raman Activ -- 9.9388 8.8394 0.0168 Depolar (P) -- 0.0497 0.7500 0.7499 Depolar (U) -- 0.0948 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 -0.01 0.01 0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 3 1 0.20 0.39 0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 4 1 -0.10 -0.08 -0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 5 1 -0.20 0.39 0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 6 1 0.10 -0.08 -0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 7 6 -0.03 0.00 -0.15 0.00 0.07 0.00 0.00 0.11 0.00 8 6 0.01 -0.01 0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 9 1 -0.02 0.00 -0.17 0.00 0.62 0.00 0.00 -0.49 0.00 10 1 -0.10 0.08 -0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 11 1 0.20 -0.39 0.06 0.03 -0.19 0.05 -0.01 -0.15 -0.03 12 6 0.03 0.00 -0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 6 -0.01 -0.01 0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 14 1 0.02 0.00 -0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 0.10 0.08 -0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 16 1 -0.20 -0.39 0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 28 29 30 A A A Frequencies -- 1599.7201 1671.4316 1687.0178 Red. masses -- 1.1985 1.2689 1.5050 Frc consts -- 1.8071 2.0886 2.5236 IR Inten -- 0.0000 0.5782 0.0781 Raman Activ -- 9.3295 3.5465 23.4068 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 0.01 0.03 0.01 -0.06 -0.04 -0.02 -0.07 -0.02 3 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 -0.09 0.32 -0.05 4 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 -0.06 0.07 0.25 5 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 0.09 0.32 -0.05 6 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 0.06 0.07 0.25 7 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 0.10 0.00 8 6 0.00 -0.01 0.03 0.01 -0.06 0.04 -0.02 -0.08 0.03 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.00 10 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 0.06 0.09 -0.29 11 1 0.05 0.26 0.04 0.04 0.32 0.06 0.10 0.36 0.06 12 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 0.10 0.00 13 6 0.00 0.01 -0.03 0.01 0.06 -0.04 0.02 -0.08 0.03 14 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 15 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 -0.06 0.09 -0.29 16 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 -0.10 0.36 0.06 31 32 33 A A A Frequencies -- 1687.1561 1747.3721 3301.9605 Red. masses -- 1.2405 2.8512 1.0709 Frc consts -- 2.0805 5.1293 6.8795 IR Inten -- 8.4600 0.0000 0.3882 Raman Activ -- 10.5616 22.0950 20.5913 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 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 0.00 2 6 0.00 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.02 0.00 3 1 -0.07 0.34 -0.06 -0.01 0.30 -0.07 0.00 0.01 0.17 4 1 0.01 0.16 0.34 -0.01 0.00 0.20 -0.04 0.21 -0.12 5 1 0.07 0.34 -0.06 -0.01 -0.30 0.07 0.00 -0.01 -0.17 6 1 -0.01 0.16 0.34 -0.01 0.00 -0.20 -0.04 -0.21 0.12 7 6 0.02 0.00 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 8 6 -0.01 0.05 -0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 9 1 0.00 -0.01 0.04 0.00 -0.38 0.00 0.09 0.00 0.54 10 1 0.02 -0.15 0.32 0.01 0.00 -0.20 -0.05 -0.23 -0.13 11 1 -0.06 -0.30 -0.06 0.01 0.30 0.07 0.00 -0.01 0.20 12 6 -0.02 0.00 0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 13 6 0.01 0.05 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 14 1 0.00 -0.01 0.04 0.00 0.38 0.00 0.09 0.00 -0.53 15 1 -0.02 -0.15 0.32 0.01 0.00 0.20 -0.05 0.23 0.13 16 1 0.06 -0.30 -0.06 0.01 -0.30 -0.08 0.00 0.01 -0.20 34 35 36 A A A Frequencies -- 3302.8198 3307.2603 3308.9347 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8061 6.9701 6.9372 IR Inten -- 0.0021 27.4282 31.0814 Raman Activ -- 27.0420 77.6372 2.1689 Depolar (P) -- 0.7500 0.7017 0.7499 Depolar (U) -- 0.8571 0.8247 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 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 3 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 -0.02 -0.35 4 1 -0.06 0.27 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 5 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 0.02 0.35 6 1 -0.06 -0.27 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 7 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 8 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 9 1 0.00 0.00 0.02 0.11 0.00 0.64 0.07 0.00 0.41 10 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 11 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 12 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 13 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 14 1 0.00 0.00 -0.02 -0.11 0.00 0.64 0.07 0.00 -0.41 15 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 16 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 37 38 39 A A A Frequencies -- 3317.4447 3324.5839 3379.7071 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8453 6.9316 7.5042 IR Inten -- 30.9646 1.1000 0.0003 Raman Activ -- 0.2970 361.9615 23.4883 Depolar (P) -- 0.6887 0.0785 0.7500 Depolar (U) -- 0.8156 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 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 3 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 4 1 0.06 -0.29 0.17 -0.06 0.26 -0.15 -0.07 0.33 -0.19 5 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.02 0.30 6 1 -0.06 -0.29 0.17 0.06 0.26 -0.15 -0.07 -0.33 0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 11 1 0.00 -0.02 0.37 0.00 -0.02 0.35 0.00 -0.03 0.31 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 14 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 16 1 0.00 -0.02 0.37 0.00 -0.02 0.36 0.00 0.03 -0.31 40 41 42 A A A Frequencies -- 3383.8124 3396.7609 3403.5935 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5728 7.6026 IR Inten -- 1.5694 12.5427 40.1137 Raman Activ -- 36.0595 91.9634 97.7573 Depolar (P) -- 0.7500 0.7500 0.6044 Depolar (U) -- 0.8571 0.8571 0.7534 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 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 3 1 0.00 0.03 0.30 0.00 0.03 0.33 0.00 -0.03 -0.34 4 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 5 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 6 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.07 0.32 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.16 11 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 14 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 15 1 0.07 -0.32 -0.18 0.07 -0.32 -0.17 0.06 -0.30 -0.17 16 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 397.95259 480.07201 758.11212 X 1.00000 -0.00009 -0.00001 Y 0.00009 1.00000 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18042 0.11425 Rotational constants (GHZ): 4.53507 3.75931 2.38057 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.5 (Joules/Mol) 95.30246 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.58 549.81 568.75 635.95 661.00 (Kelvin) 661.68 711.23 1235.29 1245.26 1254.81 1274.85 1411.86 1561.49 1590.92 1610.46 1627.37 1670.09 1672.72 1709.61 1724.06 1753.26 2009.10 2018.74 2039.69 2047.96 2277.48 2301.64 2404.81 2427.24 2427.44 2514.08 4750.78 4752.02 4758.40 4760.81 4773.06 4783.33 4862.64 4868.55 4887.18 4897.01 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.558 74.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.597 8.937 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257207D-56 -56.589718 -130.302641 Total V=0 0.185093D+14 13.267390 30.549294 Vib (Bot) 0.645956D-69 -69.189797 -159.315396 Vib (Bot) 1 0.130276D+01 0.114865 0.264487 Vib (Bot) 2 0.472430D+00 -0.325663 -0.749866 Vib (Bot) 3 0.452430D+00 -0.344449 -0.793123 Vib (Bot) 4 0.390477D+00 -0.408404 -0.940385 Vib (Bot) 5 0.370399D+00 -0.431330 -0.993173 Vib (Bot) 6 0.369876D+00 -0.431943 -0.994587 Vib (Bot) 7 0.334143D+00 -0.476068 -1.096187 Vib (V=0) 0.464847D+01 0.667310 1.536539 Vib (V=0) 1 0.189542D+01 0.277705 0.639439 Vib (V=0) 2 0.118789D+01 0.074776 0.172177 Vib (V=0) 3 0.117431D+01 0.069782 0.160680 Vib (V=0) 4 0.113441D+01 0.054769 0.126110 Vib (V=0) 5 0.112225D+01 0.050090 0.115336 Vib (V=0) 6 0.112194D+01 0.049969 0.115059 Vib (V=0) 7 0.110137D+01 0.041935 0.096559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136233D+06 5.134282 11.822121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032299 0.000027800 -0.000006388 2 6 0.000019588 -0.000004134 -0.000033514 3 1 -0.000003897 -0.000005985 0.000013535 4 1 0.000004748 0.000000791 -0.000022150 5 1 0.000018039 -0.000016649 -0.000000869 6 1 -0.000024652 0.000005430 0.000003776 7 6 0.000065802 0.000029935 0.000032252 8 6 -0.000085883 -0.000020722 -0.000013615 9 1 -0.000001758 0.000003441 0.000024314 10 1 0.000006866 -0.000013161 -0.000002425 11 1 0.000007185 -0.000010596 -0.000005931 12 6 0.000024575 0.000058113 0.000067967 13 6 -0.000016382 -0.000041708 -0.000072997 14 1 0.000021750 -0.000004177 -0.000000310 15 1 0.000001805 -0.000003514 0.000007925 16 1 -0.000005487 -0.000004867 0.000008428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085883 RMS 0.000027877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066719 RMS 0.000015165 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07807 0.00294 0.00917 0.01563 0.01655 Eigenvalues --- 0.01701 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04923 0.04998 0.05487 0.05885 0.06445 Eigenvalues --- 0.06457 0.06622 0.06645 0.06916 0.07538 Eigenvalues --- 0.08524 0.08742 0.10159 0.13077 0.13193 Eigenvalues --- 0.14240 0.16303 0.22109 0.38551 0.38610 Eigenvalues --- 0.38962 0.39088 0.39275 0.39608 0.39765 Eigenvalues --- 0.39801 0.39880 0.40184 0.40262 0.48006 Eigenvalues --- 0.48486 0.57763 Eigenvectors required to have negative eigenvalues: R1 R12 R13 R4 R8 1 0.55520 -0.55517 0.15004 -0.15004 0.15003 R7 D42 D13 D26 D19 1 -0.15003 0.11746 -0.11736 -0.11736 0.11736 Angle between quadratic step and forces= 59.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035284 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04318 0.00002 0.00000 0.00080 0.00080 4.04398 R2 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.61067 -0.00003 0.00000 -0.00012 -0.00012 2.61055 R5 2.03002 0.00001 0.00000 0.00002 0.00002 2.03003 R6 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R7 2.61064 -0.00001 0.00000 -0.00009 -0.00009 2.61055 R8 2.61067 -0.00007 0.00000 -0.00012 -0.00012 2.61055 R9 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R10 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 4.04361 0.00002 0.00000 0.00037 0.00037 4.04398 R13 2.61069 -0.00006 0.00000 -0.00014 -0.00014 2.61055 R14 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R16 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 A1 1.59522 0.00000 0.00000 -0.00009 -0.00009 1.59512 A2 1.76435 0.00000 0.00000 -0.00029 -0.00029 1.76406 A3 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A4 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 A5 2.07415 0.00001 0.00000 0.00023 0.00023 2.07439 A6 2.08820 -0.00001 0.00000 -0.00010 -0.00010 2.08810 A7 1.59509 0.00001 0.00000 0.00003 0.00003 1.59512 A8 1.76434 0.00000 0.00000 -0.00028 -0.00028 1.76406 A9 1.80456 -0.00001 0.00000 -0.00014 -0.00014 1.80442 A10 2.00161 0.00000 0.00000 0.00005 0.00005 2.00165 A11 2.07411 0.00001 0.00000 0.00027 0.00027 2.07439 A12 2.08820 0.00000 0.00000 -0.00010 -0.00010 2.08810 A13 2.12350 0.00004 0.00000 0.00029 0.00029 2.12379 A14 2.05002 -0.00002 0.00000 -0.00013 -0.00013 2.04989 A15 2.04995 -0.00002 0.00000 -0.00005 -0.00005 2.04989 A16 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A17 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A18 1.80432 0.00000 0.00000 0.00010 0.00010 1.80442 A19 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 A20 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A21 1.59551 -0.00001 0.00000 -0.00038 -0.00038 1.59512 A22 2.12343 0.00004 0.00000 0.00037 0.00037 2.12379 A23 2.05003 -0.00002 0.00000 -0.00014 -0.00014 2.04989 A24 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A25 1.80447 -0.00001 0.00000 -0.00006 -0.00006 1.80442 A26 1.76405 0.00001 0.00000 0.00001 0.00001 1.76406 A27 1.59529 -0.00001 0.00000 -0.00017 -0.00017 1.59512 A28 2.08803 0.00001 0.00000 0.00007 0.00007 2.08810 A29 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A30 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 D1 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D2 2.01543 0.00000 0.00000 0.00037 0.00037 2.01580 D3 -2.09677 -0.00001 0.00000 0.00008 0.00008 -2.09669 D4 -2.01613 0.00000 0.00000 0.00034 0.00034 -2.01580 D5 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D6 2.17063 -0.00001 0.00000 0.00007 0.00007 2.17070 D7 2.09612 0.00001 0.00000 0.00057 0.00057 2.09669 D8 -2.17129 0.00001 0.00000 0.00059 0.00059 -2.17070 D9 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D10 -1.13026 0.00002 0.00000 0.00011 0.00011 -1.13015 D11 1.63757 0.00001 0.00000 0.00043 0.00043 1.63801 D12 0.60092 0.00001 0.00000 0.00008 0.00008 0.60100 D13 -2.91444 0.00001 0.00000 0.00040 0.00040 -2.91403 D14 -3.07246 0.00002 0.00000 0.00051 0.00051 -3.07194 D15 -0.30463 0.00001 0.00000 0.00084 0.00084 -0.30379 D16 1.13035 -0.00001 0.00000 -0.00020 -0.00020 1.13015 D17 -1.63744 -0.00001 0.00000 -0.00057 -0.00057 -1.63801 D18 -0.60075 -0.00001 0.00000 -0.00025 -0.00025 -0.60100 D19 2.91465 -0.00001 0.00000 -0.00061 -0.00061 2.91403 D20 3.07264 -0.00002 0.00000 -0.00070 -0.00070 3.07194 D21 0.30485 -0.00002 0.00000 -0.00106 -0.00106 0.30379 D22 3.07217 -0.00001 0.00000 -0.00022 -0.00022 3.07194 D23 -0.60102 0.00000 0.00000 0.00002 0.00002 -0.60100 D24 1.13052 -0.00002 0.00000 -0.00037 -0.00037 1.13015 D25 0.30433 -0.00001 0.00000 -0.00054 -0.00054 0.30379 D26 2.91432 0.00001 0.00000 -0.00029 -0.00029 2.91404 D27 -1.63733 -0.00001 0.00000 -0.00068 -0.00068 -1.63801 D28 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D29 2.17030 0.00000 0.00000 0.00040 0.00040 2.17070 D30 -2.09709 0.00001 0.00000 0.00040 0.00040 -2.09669 D31 -2.17095 0.00000 0.00000 0.00025 0.00025 -2.17070 D32 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D33 2.01548 0.00000 0.00000 0.00032 0.00032 2.01580 D34 2.09644 -0.00001 0.00000 0.00025 0.00025 2.09669 D35 -2.01612 0.00000 0.00000 0.00032 0.00032 -2.01580 D36 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D37 -1.13000 0.00001 0.00000 -0.00015 -0.00015 -1.13015 D38 -3.07178 0.00000 0.00000 -0.00016 -0.00016 -3.07194 D39 0.60138 0.00000 0.00000 -0.00038 -0.00038 0.60100 D40 1.63780 0.00001 0.00000 0.00021 0.00021 1.63801 D41 -0.30398 0.00000 0.00000 0.00019 0.00019 -0.30379 D42 -2.91401 -0.00001 0.00000 -0.00003 -0.00003 -2.91404 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.075013D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1396 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0739 -DE/DX = 0.0 ! ! R7 R(2,12) 1.3815 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3815 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0764 -DE/DX = 0.0 ! ! R10 R(8,10) 1.074 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(8,13) 2.1398 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3815 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(13,15) 1.074 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 91.3991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.0898 -DE/DX = 0.0 ! ! A3 A(2,1,7) 103.3853 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6823 -DE/DX = 0.0 ! ! A5 A(3,1,7) 118.8403 -DE/DX = 0.0 ! ! A6 A(4,1,7) 119.6449 -DE/DX = 0.0 ! ! A7 A(1,2,5) 91.392 -DE/DX = 0.0 ! ! A8 A(1,2,6) 101.0893 -DE/DX = 0.0 ! ! A9 A(1,2,12) 103.3935 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.6835 -DE/DX = 0.0 ! ! A11 A(5,2,12) 118.838 -DE/DX = 0.0 ! ! A12 A(6,2,12) 119.6453 -DE/DX = 0.0 ! ! A13 A(1,7,8) 121.6674 -DE/DX = 0.0 ! ! A14 A(1,7,9) 117.4575 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.4534 -DE/DX = 0.0 ! ! A16 A(7,8,10) 119.638 -DE/DX = 0.0 ! ! A17 A(7,8,11) 118.8527 -DE/DX = 0.0 ! ! A18 A(7,8,13) 103.38 -DE/DX = 0.0 ! ! A19 A(10,8,11) 114.682 -DE/DX = 0.0 ! ! A20 A(10,8,13) 101.0702 -DE/DX = 0.0 ! ! A21 A(11,8,13) 91.4158 -DE/DX = 0.0 ! ! A22 A(2,12,13) 121.6633 -DE/DX = 0.0 ! ! A23 A(2,12,14) 117.4583 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4557 -DE/DX = 0.0 ! ! A25 A(8,13,12) 103.3886 -DE/DX = 0.0 ! ! A26 A(8,13,15) 101.0724 -DE/DX = 0.0 ! ! A27 A(8,13,16) 91.4034 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.635 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8543 -DE/DX = 0.0 ! ! A30 A(15,13,16) 114.6839 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0201 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.4754 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -120.1361 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.516 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -0.0205 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 124.368 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 120.099 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -124.4055 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -0.017 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -64.7589 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 93.826 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 34.4301 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -166.985 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -176.0387 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -17.4539 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 64.7643 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -93.8184 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -34.4204 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 166.997 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 176.0495 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 17.4668 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 176.0222 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -34.436 -DE/DX = 0.0 ! ! D24 D(1,7,8,13) 64.7738 -DE/DX = 0.0 ! ! D25 D(9,7,8,10) 17.4365 -DE/DX = 0.0 ! ! D26 D(9,7,8,11) 166.9784 -DE/DX = 0.0 ! ! D27 D(9,7,8,13) -93.8119 -DE/DX = 0.0 ! ! D28 D(7,8,13,12) -0.019 -DE/DX = 0.0 ! ! D29 D(7,8,13,15) 124.3492 -DE/DX = 0.0 ! ! D30 D(7,8,13,16) -120.1545 -DE/DX = 0.0 ! ! D31 D(10,8,13,12) -124.386 -DE/DX = 0.0 ! ! D32 D(10,8,13,15) -0.0179 -DE/DX = 0.0 ! ! D33 D(10,8,13,16) 115.4785 -DE/DX = 0.0 ! ! D34 D(11,8,13,12) 120.1169 -DE/DX = 0.0 ! ! D35 D(11,8,13,15) -115.5149 -DE/DX = 0.0 ! ! D36 D(11,8,13,16) -0.0185 -DE/DX = 0.0 ! ! D37 D(2,12,13,8) -64.7442 -DE/DX = 0.0 ! ! D38 D(2,12,13,15) -176.0001 -DE/DX = 0.0 ! ! D39 D(2,12,13,16) 34.4565 -DE/DX = 0.0 ! ! D40 D(14,12,13,8) 93.839 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -17.4169 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -166.9603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|KWL11|15-Mar-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|C,-5.1734319061,-0.0276418271,0.0438774451|C,- 3.6097409211,-0.5615034278,-1.3153750865|H,-4.4802072562,0.0224499223, 0.8629794771|H,-5.7781780826,-0.9148521512,0.0217905283|H,-2.878214249 5,-0.5241041385,-0.5295896921|H,-3.9123515972,-1.5519381411,-1.5996347 039|C,-5.6677466641,1.1495737,-0.4837358765|C,-4.8972555638,2.29432293 35,-0.550486828|H,-6.5114497117,1.0798045607,-1.1484870553|H,-5.291936 6285,3.1732339682,-1.0249572784|H,-4.1870355716,2.4875297966,0.2319943 345|C,-3.6366925265,0.4558063759,-2.2496498401|C,-3.3337886446,1.76029 17393,-1.9102947105|H,-4.2219042605,0.2974845282,-3.1390582794|H,-3.42 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 22:03:31 2014.