Entering Link 1 = C:\G09W\l1.exe PID= 1508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 14-Feb-2010 ****************************************** %chk=C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\boat_TS _QST2_2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.26757 -0.15887 0.57773 C -1.06162 0.12776 1.10294 C -0.44386 1.06228 2.16837 C 0.92877 1.33796 1.51951 C 0.78938 0.50389 0.23529 C 0.27649 1.0624 -0.89268 H -3.14435 0.34372 0.94305 H -0.44095 -0.56968 0.57638 H 1.09598 -0.52148 0.22244 H -0.02521 2.08838 -0.88901 H 0.17194 0.47644 -1.78675 H -2.35059 -0.88674 -0.20331 H -0.73234 0.52146 3.04372 H -0.99823 1.97345 2.15795 H 1.08908 2.36576 1.26485 H 1.75986 0.97511 2.08903 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31797 0.32475 -0.66527 C 0.71729 1.11581 -1.42619 C 1.16456 0.80978 -2.62558 C 2.95603 -0.21875 -0.14745 C 1.87024 0.45412 0.16964 C 0.54408 -0.17001 0.52795 H 0.13184 -0.03695 -1.58466 H 1.1096 1.9787 -0.915 H 1.89041 1.53087 0.16705 H 0.64961 -1.24702 0.60292 H 0.21017 0.19725 1.49336 H -0.30371 1.40901 -0.69506 H 1.91376 1.39957 -3.1185 H 0.79738 -0.04296 -3.16678 H 2.97466 -1.29322 -0.15578 H 3.87253 0.275 -0.40889 Iteration 1 RMS(Cart)= 0.10565375 RMS(Int)= 0.27997188 Iteration 2 RMS(Cart)= 0.07020284 RMS(Int)= 0.20584861 Iteration 3 RMS(Cart)= 0.05992926 RMS(Int)= 0.14914064 Iteration 4 RMS(Cart)= 0.06046914 RMS(Int)= 0.10969560 Iteration 5 RMS(Cart)= 0.05123803 RMS(Int)= 0.08772851 Iteration 6 RMS(Cart)= 0.04187053 RMS(Int)= 0.08124260 Iteration 7 RMS(Cart)= 0.00203433 RMS(Int)= 0.08121039 Iteration 8 RMS(Cart)= 0.00025912 RMS(Int)= 0.08120947 Iteration 9 RMS(Cart)= 0.00004729 RMS(Int)= 0.08121029 Iteration 10 RMS(Cart)= 0.00000959 RMS(Int)= 0.08121085 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.08121111 Iteration 12 RMS(Cart)= 0.00000047 RMS(Int)= 0.08121122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4059 1.3462 1.5088 estimate D2E/DX2 ! ! R2 R(1,7) 1.0427 1.0746 1.0856 estimate D2E/DX2 ! ! R3 R(1,12) 1.0049 1.0709 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4234 1.546 1.3161 estimate D2E/DX2 ! ! R5 R(2,8) 1.0744 1.0719 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3906 1.5431 3.2262 estimate D2E/DX2 ! ! R7 R(3,13) 1.071 1.0686 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0706 1.0666 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4329 1.5376 1.3161 estimate D2E/DX2 ! ! R10 R(4,15) 1.0728 1.0709 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0721 1.0709 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.435 1.3592 1.5088 estimate D2E/DX2 ! ! R13 R(5,9) 1.0736 1.0703 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0771 1.0694 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0798 1.0741 1.0855 estimate D2E/DX2 ! ! R16 R(1,6) 2.3622 3.1821 1.553 estimate D2E/DX2 ! ! R17 R(2,7) 1.7266 2.1 1.3026 estimate D2E/DX2 ! ! R18 R(2,12) 1.7494 2.0969 1.2896 estimate D2E/DX2 ! ! A1 A(2,1,7) 88.3893 119.9132 57.5381 estimate D2E/DX2 ! ! A2 A(2,1,12) 91.5014 119.9152 56.8444 estimate D2E/DX2 ! ! A3 A(7,1,12) 151.9199 120.1716 107.7181 estimate D2E/DX2 ! ! A4 A(1,2,3) 128.0225 139.07 124.8092 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.8549 100.8669 115.5082 estimate D2E/DX2 ! ! A6 A(3,2,8) 123.0829 120.0324 119.6747 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.2933 100.0 64.0776 estimate D2E/DX2 ! ! A8 A(2,3,13) 117.0489 98.6689 121.8653 estimate D2E/DX2 ! ! A9 A(2,3,14) 116.8122 107.5759 121.8244 estimate D2E/DX2 ! ! A10 A(4,3,13) 111.3105 132.4534 98.0672 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.4402 107.7943 108.8793 estimate D2E/DX2 ! ! A12 A(13,3,14) 115.9539 107.4601 116.3101 estimate D2E/DX2 ! ! A13 A(3,4,5) 83.2156 100.0 64.1493 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.8397 113.8661 108.8095 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.9445 113.9662 98.0706 estimate D2E/DX2 ! ! A16 A(5,4,15) 118.4643 109.6056 121.8248 estimate D2E/DX2 ! ! A17 A(5,4,16) 118.3166 109.3139 121.8649 estimate D2E/DX2 ! ! A18 A(15,4,16) 115.3573 109.6021 116.31 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.224 120.2944 124.8082 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.1248 120.2464 119.678 estimate D2E/DX2 ! ! A21 A(6,5,9) 116.6506 119.4591 115.5056 estimate D2E/DX2 ! ! A22 A(5,6,10) 117.6408 119.8567 109.9741 estimate D2E/DX2 ! ! A23 A(5,6,11) 117.7237 120.2235 109.9747 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.4805 119.9197 107.7194 estimate D2E/DX2 ! ! A25 A(2,1,6) 75.6924 51.8574 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 114.3491 129.0423 108.335 estimate D2E/DX2 ! ! A27 A(6,1,12) 92.7377 89.1875 109.4052 estimate D2E/DX2 ! ! A28 A(3,2,7) 90.9675 112.7434 80.567 estimate D2E/DX2 ! ! A29 A(3,2,12) 156.6525 165.3273 146.992 estimate D2E/DX2 ! ! A30 A(7,2,8) 145.9496 127.1426 158.5214 estimate D2E/DX2 ! ! A31 A(7,2,12) 69.7004 52.6034 85.0858 estimate D2E/DX2 ! ! A32 A(8,2,12) 77.0862 74.6402 80.6256 estimate D2E/DX2 ! ! A33 A(1,6,5) 88.2464 76.1431 100.0 estimate D2E/DX2 ! ! A34 A(1,6,10) 105.7974 98.1097 115.0508 estimate D2E/DX2 ! ! A35 A(1,6,11) 104.5266 95.5924 113.8781 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -4.2708 -1.2144 9.2854 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 177.9924 176.6084 -169.6795 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -156.1804 178.756 -138.538 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 26.0828 -3.4213 42.4971 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -119.2348 -146.7636 -95.9093 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 131.7 77.1647 -179.1087 estimate D2E/DX2 ! ! D7 D(1,2,3,14) -12.2642 -34.3455 1.0852 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 58.2089 35.7064 83.0155 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -50.8563 -100.3653 -0.1839 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 165.1795 148.1245 -179.99 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.6697 0.0 -0.0094 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.2534 116.7816 116.9904 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -118.2282 -116.4818 -121.5958 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 114.702 111.6382 121.5886 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -127.3749 -131.5802 -121.4117 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -2.8565 -4.8436 0.0021 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -115.8148 -112.2487 -116.973 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 2.1082 4.5329 0.0267 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 126.6267 131.2696 121.4405 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 93.8526 89.9399 95.8352 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -85.8724 -90.0833 -83.0723 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -16.2089 -29.9896 -1.1125 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 164.066 149.9872 179.9799 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -163.9332 -150.1356 179.0883 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 16.3417 29.8411 0.1808 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 4.5064 0.4243 6.8381 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 152.0537 -179.4836 125.3062 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -175.7624 -179.5526 -174.2135 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -28.215 0.5395 -55.7454 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 111.3766 116.9622 114.7362 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -66.3602 -65.2151 -64.2287 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 7.8808 18.9393 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -110.394 -99.9281 -117.7293 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 126.1011 138.7271 117.2195 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 89.4128 119.2806 58.9536 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -28.862 0.4131 -58.7757 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -152.3669 -120.9317 176.173 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -82.9715 -111.2501 -58.2181 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 158.7537 129.8824 -175.9474 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 35.2488 8.5376 59.0014 estimate D2E/DX2 ! ! D41 D(7,2,3,13) 129.1231 76.5807 -172.5043 estimate D2E/DX2 ! ! D42 D(7,2,3,14) -14.8411 -34.9295 7.6896 estimate D2E/DX2 ! ! D43 D(12,2,3,13) 95.8856 79.339 122.0253 estimate D2E/DX2 ! ! D44 D(12,2,3,14) -48.0787 -32.1711 -57.7808 estimate D2E/DX2 ! ! D45 D(4,5,6,1) -102.4366 -91.0619 -114.5988 estimate D2E/DX2 ! ! D46 D(9,5,6,1) 77.2947 88.9612 64.3496 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -2.024487 0.168326 0.170485 2 6 0 -1.028283 0.061531 1.156726 3 6 0 -0.900294 0.813212 2.358691 4 6 0 1.152109 1.411371 1.288745 5 6 0 0.675598 0.532950 0.261818 6 6 0 -0.067922 0.963439 -0.887603 7 1 0 -2.503779 0.871828 0.772575 8 1 0 -0.313144 -0.678960 0.849138 9 1 0 0.873527 -0.519305 0.340923 10 1 0 -0.215483 2.022199 -1.019474 11 1 0 0.012284 0.372667 -1.787899 12 1 0 -1.862680 -0.775937 -0.132736 13 1 0 -0.723252 0.263298 3.260510 14 1 0 -1.519131 1.681743 2.453334 15 1 0 1.184297 2.464443 1.086480 16 1 0 1.907426 1.049042 1.957799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405880 0.000000 3 C 2.543213 1.423421 0.000000 4 C 3.589766 2.567801 2.390593 0.000000 5 C 2.726123 1.981490 2.637964 1.432922 0.000000 6 C 2.362181 2.432079 3.354674 2.534878 1.435030 7 H 1.042664 1.726627 2.256184 3.731361 3.237923 8 H 2.026612 1.074412 2.202288 2.590309 1.670712 9 H 2.983348 2.149368 2.998904 2.168751 1.073626 10 H 2.850499 3.039853 3.652754 2.751598 2.157220 11 H 2.832924 3.138535 4.268617 3.441489 2.160328 12 H 1.004867 1.749367 3.107860 3.986712 2.883004 13 H 3.354174 2.135337 1.070993 2.953457 3.319886 14 H 2.785178 2.132419 1.070637 2.926583 3.307462 15 H 4.050617 3.267175 2.947983 1.072804 2.160905 16 H 4.407957 3.199263 2.845983 1.072110 2.158727 6 7 8 9 10 6 C 0.000000 7 H 2.949235 0.000000 8 H 2.402889 2.685086 0.000000 9 H 2.143393 3.678012 1.300754 0.000000 10 H 1.077097 3.125875 3.285956 3.081537 0.000000 11 H 1.079805 3.624330 2.857584 2.463583 1.833934 12 H 2.610826 1.986385 1.836993 2.788735 3.365877 13 H 4.257522 3.119359 2.621212 3.418502 4.655086 14 H 3.712658 2.109608 3.098510 3.877074 3.725024 15 H 2.778141 4.029500 3.489935 3.091147 2.567101 16 H 3.464915 4.571093 3.024244 2.478497 3.783904 11 12 13 14 15 11 H 0.000000 12 H 2.752153 0.000000 13 H 5.102883 3.727255 0.000000 14 H 4.695421 3.584129 1.815748 0.000000 15 H 3.743154 4.612009 3.634583 3.128807 0.000000 16 H 4.251977 4.681302 3.038900 3.519539 1.812587 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 1.635527 -0.809516 0.147378 2 6 0 0.886044 0.260909 -0.371239 3 6 0 0.703134 1.556234 0.189834 4 6 0 -1.567834 0.810639 0.148266 5 6 0 -0.992157 -0.367863 -0.428789 6 6 0 -0.607667 -1.528926 0.321818 7 1 0 1.946261 -0.179967 0.918261 8 1 0 0.410755 -0.056612 -1.280987 9 1 0 -0.825718 -0.402855 -1.488858 10 1 0 -0.831154 -1.539400 1.375422 11 1 0 -0.626273 -2.482843 -0.183825 12 1 0 1.743830 -1.211392 -0.767239 13 1 0 0.849705 2.394048 -0.461021 14 1 0 1.015317 1.691281 1.205002 15 1 0 -1.967990 0.750369 1.141821 16 1 0 -2.057019 1.508512 -0.502187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457985 3.9320460 2.4173040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9347719456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.320053336 A.U. after 16 cycles Convg = 0.5540D-08 -V/T = 1.9996 ********************************************************************** 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 -- -11.18652 -11.18379 -11.17908 -11.17410 -11.15852 Alpha occ. eigenvalues -- -11.15275 -1.13483 -1.03545 -0.94193 -0.89191 Alpha occ. eigenvalues -- -0.83240 -0.70858 -0.68294 -0.64295 -0.59574 Alpha occ. eigenvalues -- -0.56538 -0.55425 -0.53293 -0.50100 -0.49110 Alpha occ. eigenvalues -- -0.42758 -0.28239 -0.24297 Alpha virt. eigenvalues -- 0.10304 0.11263 0.23214 0.27860 0.29610 Alpha virt. eigenvalues -- 0.31923 0.33232 0.35003 0.36301 0.37250 Alpha virt. eigenvalues -- 0.37868 0.42358 0.48987 0.49194 0.51732 Alpha virt. eigenvalues -- 0.55170 0.59280 0.83601 0.87617 0.94775 Alpha virt. eigenvalues -- 0.96338 0.99330 1.00978 1.03496 1.06523 Alpha virt. eigenvalues -- 1.08176 1.09888 1.12263 1.13871 1.16006 Alpha virt. eigenvalues -- 1.22334 1.24397 1.27891 1.30724 1.31466 Alpha virt. eigenvalues -- 1.35376 1.36026 1.37408 1.38750 1.40954 Alpha virt. eigenvalues -- 1.43163 1.46078 1.53834 1.63392 1.71317 Alpha virt. eigenvalues -- 1.76056 1.79648 2.10756 2.18940 2.42194 Alpha virt. eigenvalues -- 2.78996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462582 0.369703 -0.074760 0.000395 -0.067173 0.009044 2 C 0.369703 6.126659 0.460239 -0.055110 -0.547261 -0.062022 3 C -0.074760 0.460239 5.346535 0.051605 -0.082555 -0.005574 4 C 0.000395 -0.055110 0.051605 5.208361 0.463626 -0.073349 5 C -0.067173 -0.547261 -0.082555 0.463626 6.019290 0.457680 6 C 0.009044 -0.062022 -0.005574 -0.073349 0.457680 5.300344 7 H 0.399681 -0.133358 -0.005522 -0.000269 0.003954 0.001753 8 H -0.080163 0.424707 -0.044229 -0.009165 -0.041216 -0.012752 9 H 0.007159 -0.057925 0.005479 -0.035514 0.424744 -0.043794 10 H -0.000952 -0.000001 0.000410 0.000573 -0.051277 0.393333 11 H -0.003165 0.000366 -0.000042 0.001988 -0.050099 0.390231 12 H 0.414238 -0.120088 0.005937 0.000059 0.003073 -0.002041 13 H 0.002466 -0.053610 0.394005 -0.000160 0.000187 0.000015 14 H -0.002764 -0.060568 0.394430 -0.003062 0.001658 0.000214 15 H 0.000009 0.000306 -0.000634 0.395453 -0.049962 -0.000144 16 H -0.000031 0.001131 -0.001389 0.389799 -0.049948 0.002226 7 8 9 10 11 12 1 C 0.399681 -0.080163 0.007159 -0.000952 -0.003165 0.414238 2 C -0.133358 0.424707 -0.057925 -0.000001 0.000366 -0.120088 3 C -0.005522 -0.044229 0.005479 0.000410 -0.000042 0.005937 4 C -0.000269 -0.009165 -0.035514 0.000573 0.001988 0.000059 5 C 0.003954 -0.041216 0.424744 -0.051277 -0.050099 0.003073 6 C 0.001753 -0.012752 -0.043794 0.393333 0.390231 -0.002041 7 H 0.457668 0.009703 -0.000346 -0.000193 -0.000016 0.000368 8 H 0.009703 0.562291 -0.027751 0.000166 0.000454 -0.010332 9 H -0.000346 -0.027751 0.473043 0.001919 -0.001214 0.000709 10 H -0.000193 0.000166 0.001919 0.452734 -0.020853 0.000019 11 H -0.000016 0.000454 -0.001214 -0.020853 0.455552 -0.000134 12 H 0.000368 -0.010332 0.000709 0.000019 -0.000134 0.449168 13 H -0.000397 -0.001680 0.000076 0.000001 -0.000001 -0.000243 14 H 0.007579 0.002432 -0.000126 -0.000030 0.000002 -0.000064 15 H -0.000008 0.000112 0.001672 0.001250 0.000006 0.000001 16 H 0.000003 0.000259 -0.001271 0.000011 -0.000049 -0.000002 13 14 15 16 1 C 0.002466 -0.002764 0.000009 -0.000031 2 C -0.053610 -0.060568 0.000306 0.001131 3 C 0.394005 0.394430 -0.000634 -0.001389 4 C -0.000160 -0.003062 0.395453 0.389799 5 C 0.000187 0.001658 -0.049962 -0.049948 6 C 0.000015 0.000214 -0.000144 0.002226 7 H -0.000397 0.007579 -0.000008 0.000003 8 H -0.001680 0.002432 0.000112 0.000259 9 H 0.000076 -0.000126 0.001672 -0.001271 10 H 0.000001 -0.000030 0.001250 0.000011 11 H -0.000001 0.000002 0.000006 -0.000049 12 H -0.000243 -0.000064 0.000001 -0.000002 13 H 0.467103 -0.024024 -0.000032 -0.000087 14 H -0.024024 0.489443 -0.000086 0.000004 15 H -0.000032 -0.000086 0.457707 -0.024150 16 H -0.000087 0.000004 -0.024150 0.463755 Mulliken atomic charges: 1 1 C -0.436269 2 C -0.293166 3 C -0.443934 4 C -0.335230 5 C -0.434722 6 C -0.355163 7 H 0.259402 8 H 0.227165 9 H 0.253141 10 H 0.222890 11 H 0.226974 12 H 0.259333 13 H 0.216379 14 H 0.194962 15 H 0.218499 16 H 0.219739 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082466 2 C -0.066001 3 C -0.032593 4 C 0.103008 5 C -0.181582 6 C 0.094701 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 581.2553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4072 Y= 0.1356 Z= -0.7375 Tot= 0.8533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2720 YY= -39.4542 ZZ= -36.4117 XY= 0.0212 XZ= -1.2176 YZ= 0.9972 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5594 YY= 0.2584 ZZ= 3.3009 XY= 0.0212 XZ= -1.2176 YZ= 0.9972 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0483 YYY= -0.9269 ZZZ= -0.4816 XYY= -2.9065 XXY= 6.8461 XXZ= 2.5070 XZZ= -1.0852 YZZ= -0.3964 YYZ= -3.6401 XYZ= 4.0829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -402.8418 YYYY= -321.7464 ZZZZ= -89.9823 XXXY= -11.5993 XXXZ= -5.1385 YYYX= 10.7158 YYYZ= -0.5090 ZZZX= -2.8941 ZZZY= 2.5588 XXYY= -121.4316 XXZZ= -74.5013 YYZZ= -69.1591 XXYZ= 3.1747 YYXZ= -2.7062 ZZXY= 0.6765 N-N= 2.309347719456D+02 E-N=-9.997243898042D+02 KE= 2.314129116565D+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 0.089711574 0.054791682 0.095243161 2 6 -0.089234380 -0.029026366 0.077460164 3 6 -0.008288511 -0.029544192 -0.042446884 4 6 -0.019282718 -0.042462934 -0.048756003 5 6 0.127720700 0.093020280 -0.089630026 6 6 0.058475713 -0.008055674 0.039309907 7 1 -0.078565729 0.018782665 -0.035374357 8 1 -0.046706305 -0.016674478 0.058184027 9 1 0.039771037 0.015948560 -0.017359258 10 1 -0.006013732 -0.004078895 0.002723199 11 1 -0.015247948 -0.003151889 0.007338261 12 1 -0.048870711 -0.055886359 -0.062272401 13 1 0.019602968 0.005116445 0.002313112 14 1 -0.004080172 0.003393362 0.002070933 15 1 -0.012441321 0.000812430 0.005135723 16 1 -0.006550466 -0.002984637 0.006060442 ------------------------------------------------------------------- Cartesian Forces: Max 0.127720700 RMS 0.047097952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108149750 RMS 0.031565744 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00867 0.01657 0.01897 0.02007 0.02711 Eigenvalues --- 0.03200 0.03601 0.04060 0.04393 0.04984 Eigenvalues --- 0.05203 0.05340 0.05743 0.06094 0.06711 Eigenvalues --- 0.07191 0.07632 0.07911 0.08145 0.08636 Eigenvalues --- 0.10063 0.10381 0.10421 0.12101 0.15942 Eigenvalues --- 0.16000 0.16047 0.17266 0.24373 0.33192 Eigenvalues --- 0.36018 0.36347 0.36678 0.36775 0.36878 Eigenvalues --- 0.36965 0.37062 0.37105 0.37150 0.37977 Eigenvalues --- 0.39129 0.411021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D15 D19 D16 D39 1 0.23926 0.23715 0.23242 0.23031 0.21991 D40 D36 D17 D12 D37 1 0.21323 0.21096 0.20522 0.20503 0.20428 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03941 0.03941 -0.03300 0.05340 2 R2 0.00196 0.00196 -0.01894 0.01657 3 R3 0.00460 0.00460 0.01138 0.01897 4 R4 -0.05627 -0.05627 0.02424 0.02007 5 R5 0.00128 0.00128 0.03458 0.02711 6 R6 0.42570 0.42570 0.04807 0.03200 7 R7 0.00120 0.00120 0.00786 0.03601 8 R8 0.00203 0.00203 0.00955 0.04060 9 R9 -0.05793 -0.05793 0.06959 0.04393 10 R10 0.00094 0.00094 -0.00859 0.04984 11 R11 0.00064 0.00064 0.01009 0.05203 12 R12 0.03854 0.03854 -0.00083 0.00867 13 R13 0.00168 0.00168 -0.00099 0.05743 14 R14 0.00388 0.00388 -0.00169 0.06094 15 R15 0.00290 0.00290 -0.02489 0.06711 16 R16 -0.41232 -0.41232 0.00203 0.07191 17 R17 -0.20315 -0.20315 0.00541 0.07632 18 R18 -0.20151 -0.20151 -0.00425 0.07911 19 A1 -0.14698 -0.14698 -0.01672 0.08145 20 A2 -0.15504 -0.15504 -0.02435 0.08636 21 A3 -0.05743 -0.05743 -0.01748 0.10063 22 A4 -0.02953 -0.02953 -0.04133 0.10381 23 A5 0.03138 0.03138 -0.06222 0.10421 24 A6 -0.00202 -0.00202 0.03065 0.12101 25 A7 -0.07837 -0.07837 0.00098 0.15942 26 A8 0.04834 0.04834 0.00503 0.16000 27 A9 0.03251 0.03251 0.03685 0.16047 28 A10 -0.07713 -0.07713 0.01657 0.17266 29 A11 0.00172 0.00172 0.00062 0.24373 30 A12 0.01792 0.01792 0.01639 0.33192 31 A13 -0.08517 -0.08517 -0.00271 0.36018 32 A14 -0.00849 -0.00849 -0.00169 0.36347 33 A15 -0.03788 -0.03788 -0.01811 0.36678 34 A16 0.02887 0.02887 -0.00475 0.36775 35 A17 0.02988 0.02988 -0.00026 0.36878 36 A18 0.01430 0.01430 0.00008 0.36965 37 A19 0.01153 0.01153 -0.00951 0.37062 38 A20 -0.00183 -0.00183 0.00140 0.37105 39 A21 -0.00971 -0.00971 0.00277 0.37150 40 A22 -0.02174 -0.02174 -0.02921 0.37977 41 A23 -0.02631 -0.02631 -0.02326 0.39129 42 A24 -0.02771 -0.02771 -0.04979 0.41102 43 A25 0.11106 0.11106 0.000001000.00000 44 A26 -0.05715 -0.05715 0.000001000.00000 45 A27 0.04676 0.04676 0.000001000.00000 46 A28 -0.07545 -0.07545 0.000001000.00000 47 A29 -0.03811 -0.03811 0.000001000.00000 48 A30 0.07749 0.07749 0.000001000.00000 49 A31 0.07815 0.07815 0.000001000.00000 50 A32 0.01121 0.01121 0.000001000.00000 51 A33 0.05720 0.05720 0.000001000.00000 52 A34 0.03647 0.03647 0.000001000.00000 53 A35 0.04264 0.04264 0.000001000.00000 54 D1 0.03566 0.03566 0.000001000.00000 55 D2 0.04031 0.04031 0.000001000.00000 56 D3 0.09191 0.09191 0.000001000.00000 57 D4 0.09656 0.09656 0.000001000.00000 58 D5 0.11549 0.11549 0.000001000.00000 59 D6 0.24001 0.24001 0.000001000.00000 60 D7 0.07930 0.07930 0.000001000.00000 61 D8 0.11077 0.11077 0.000001000.00000 62 D9 0.23529 0.23529 0.000001000.00000 63 D10 0.07458 0.07458 0.000001000.00000 64 D11 0.00024 0.00024 0.000001000.00000 65 D12 -0.00069 -0.00069 0.000001000.00000 66 D13 -0.01215 -0.01215 0.000001000.00000 67 D14 0.02499 0.02499 0.000001000.00000 68 D15 0.02405 0.02405 0.000001000.00000 69 D16 0.01259 0.01259 0.000001000.00000 70 D17 -0.00994 -0.00994 0.000001000.00000 71 D18 -0.01087 -0.01087 0.000001000.00000 72 D19 -0.02233 -0.02233 0.000001000.00000 73 D20 0.01620 0.01620 0.000001000.00000 74 D21 0.01860 0.01860 0.000001000.00000 75 D22 0.06926 0.06926 0.000001000.00000 76 D23 0.07167 0.07167 0.000001000.00000 77 D24 -0.07174 -0.07174 0.000001000.00000 78 D25 -0.06934 -0.06934 0.000001000.00000 79 D26 0.01648 0.01648 0.000001000.00000 80 D27 -0.12908 -0.12908 0.000001000.00000 81 D28 0.01415 0.01415 0.000001000.00000 82 D29 -0.13141 -0.13141 0.000001000.00000 83 D30 0.00253 0.00253 0.000001000.00000 84 D31 0.00719 0.00719 0.000001000.00000 85 D32 -0.04262 -0.04262 0.000001000.00000 86 D33 -0.04160 -0.04160 0.000001000.00000 87 D34 -0.04960 -0.04960 0.000001000.00000 88 D35 -0.13726 -0.13726 0.000001000.00000 89 D36 -0.13624 -0.13624 0.000001000.00000 90 D37 -0.14425 -0.14425 0.000001000.00000 91 D38 0.12453 0.12453 0.000001000.00000 92 D39 0.12555 0.12555 0.000001000.00000 93 D40 0.11755 0.11755 0.000001000.00000 94 D41 0.25890 0.25890 0.000001000.00000 95 D42 0.09818 0.09818 0.000001000.00000 96 D43 0.10482 0.10482 0.000001000.00000 97 D44 -0.05589 -0.05589 0.000001000.00000 98 D45 -0.05295 -0.05295 0.000001000.00000 99 D46 -0.05529 -0.05529 0.000001000.00000 RFO step: Lambda0=6.914866066D-02 Lambda=-1.17237366D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.134 Iteration 1 RMS(Cart)= 0.02800962 RMS(Int)= 0.00078206 Iteration 2 RMS(Cart)= 0.00060481 RMS(Int)= 0.00042678 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00042678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65673 -0.03389 0.00000 0.00454 0.00502 2.66174 R2 1.97035 0.02063 0.00000 0.00354 0.00361 1.97396 R3 1.89892 0.03243 0.00000 0.00745 0.00796 1.90688 R4 2.68988 -0.05852 0.00000 -0.02378 -0.02376 2.66611 R5 2.03034 -0.03625 0.00000 -0.00465 -0.00465 2.02570 R6 4.51757 0.08908 0.00000 0.16239 0.16238 4.67994 R7 2.02388 0.00256 0.00000 0.00069 0.00069 2.02458 R8 2.02321 0.00529 0.00000 0.00130 0.00130 2.02451 R9 2.70783 -0.07664 0.00000 -0.02580 -0.02581 2.68202 R10 2.02731 -0.00054 0.00000 0.00019 0.00019 2.02750 R11 2.02599 0.00018 0.00000 0.00021 0.00021 2.02620 R12 2.71181 -0.06685 0.00000 0.00285 0.00272 2.71454 R13 2.02886 -0.00958 0.00000 -0.00084 -0.00084 2.02802 R14 2.03542 -0.00352 0.00000 0.00061 0.00061 2.03603 R15 2.04054 -0.00553 0.00000 0.00005 0.00005 2.04059 R16 4.46388 0.10815 0.00000 -0.07655 -0.07653 4.38735 R17 3.26285 0.02130 0.00000 -0.04951 -0.04944 3.21341 R18 3.30582 0.03247 0.00000 -0.04861 -0.04932 3.25651 A1 1.54268 0.02265 0.00000 -0.03442 -0.03429 1.50839 A2 1.59700 0.02681 0.00000 -0.03721 -0.03765 1.55935 A3 2.65150 -0.01875 0.00000 -0.02233 -0.02504 2.62646 A4 2.23441 0.02984 0.00000 -0.00099 -0.00078 2.23363 A5 1.89988 0.00295 0.00000 0.01002 0.01006 1.90993 A6 2.14820 -0.03340 0.00000 -0.00918 -0.00942 2.13878 A7 1.40138 0.03344 0.00000 -0.01205 -0.01196 1.38943 A8 2.04289 -0.00344 0.00000 0.01397 0.01363 2.05652 A9 2.03876 -0.00698 0.00000 0.00775 0.00745 2.04621 A10 1.94274 0.01568 0.00000 -0.01721 -0.01703 1.92570 A11 1.91009 -0.04387 0.00000 -0.01362 -0.01365 1.89645 A12 2.02378 0.00813 0.00000 0.00648 0.00593 2.02971 A13 1.45239 0.03952 0.00000 -0.01043 -0.01049 1.44190 A14 1.93452 -0.05043 0.00000 -0.01717 -0.01722 1.91729 A15 1.81417 0.01388 0.00000 -0.00806 -0.00790 1.80628 A16 2.06759 -0.00716 0.00000 0.00647 0.00621 2.07380 A17 2.06501 -0.00384 0.00000 0.00754 0.00739 2.07240 A18 2.01336 0.00955 0.00000 0.00603 0.00572 2.01909 A19 2.16812 0.02002 0.00000 0.00784 0.00754 2.17566 A20 2.07912 -0.01706 0.00000 -0.00450 -0.00438 2.07474 A21 2.03594 -0.00308 0.00000 -0.00339 -0.00328 2.03266 A22 2.05322 -0.00610 0.00000 -0.00754 -0.00780 2.04542 A23 2.05467 -0.00681 0.00000 -0.00916 -0.00963 2.04504 A24 2.03297 0.00966 0.00000 -0.00677 -0.00700 2.02596 A25 1.32108 0.01857 0.00000 0.04088 0.04097 1.36206 A26 1.99577 -0.00664 0.00000 -0.01889 -0.01901 1.97676 A27 1.61858 0.04069 0.00000 0.02688 0.02731 1.64588 A28 1.58768 0.02758 0.00000 -0.01308 -0.01271 1.57497 A29 2.73410 0.03415 0.00000 -0.00270 -0.00257 2.73153 A30 2.54730 0.00582 0.00000 0.02226 0.02212 2.56942 A31 1.21650 0.00440 0.00000 0.02087 0.02101 1.23751 A32 1.34541 -0.00073 0.00000 0.00368 0.00354 1.34895 A33 1.54019 0.05236 0.00000 0.03214 0.03188 1.57207 A34 1.84651 -0.05916 0.00000 -0.00587 -0.00566 1.84085 A35 1.82433 0.01338 0.00000 0.01642 0.01657 1.84090 D1 -0.07454 -0.03462 0.00000 -0.00015 0.00099 -0.07355 D2 3.10655 -0.01664 0.00000 0.00422 0.00519 3.11174 D3 -2.72586 -0.01564 0.00000 0.02190 0.02081 -2.70505 D4 0.45523 0.00233 0.00000 0.02626 0.02501 0.48024 D5 -2.08104 0.06401 0.00000 0.05563 0.05533 -2.02571 D6 2.29860 0.03029 0.00000 0.08082 0.08056 2.37916 D7 -0.21405 0.03094 0.00000 0.03444 0.03401 -0.18004 D8 1.01594 0.04472 0.00000 0.05112 0.05106 1.06700 D9 -0.88761 0.01101 0.00000 0.07631 0.07629 -0.81132 D10 2.88293 0.01166 0.00000 0.02993 0.02974 2.91267 D11 -0.01169 -0.00080 0.00000 -0.00076 -0.00076 -0.01245 D12 2.04646 0.00268 0.00000 0.00119 0.00119 2.04765 D13 -2.06347 -0.00539 0.00000 -0.00629 -0.00625 -2.06972 D14 2.00193 0.00718 0.00000 0.01008 0.01003 2.01196 D15 -2.22311 0.01065 0.00000 0.01203 0.01198 -2.21113 D16 -0.04986 0.00258 0.00000 0.00455 0.00454 -0.04532 D17 -2.02135 -0.00476 0.00000 -0.00557 -0.00553 -2.02688 D18 0.03680 -0.00129 0.00000 -0.00362 -0.00358 0.03322 D19 2.21005 -0.00935 0.00000 -0.01110 -0.01102 2.19903 D20 1.63804 -0.06480 0.00000 -0.01864 -0.01884 1.61920 D21 -1.49876 -0.03289 0.00000 -0.00539 -0.00554 -1.50430 D22 -0.28290 -0.02791 0.00000 0.00604 0.00606 -0.27684 D23 2.86349 0.00400 0.00000 0.01929 0.01935 2.88285 D24 -2.86117 -0.02824 0.00000 -0.03331 -0.03348 -2.89465 D25 0.28522 0.00367 0.00000 -0.02007 -0.02018 0.26504 D26 0.07865 0.03730 0.00000 0.02336 0.02323 0.10188 D27 2.65384 0.03458 0.00000 -0.02116 -0.02099 2.63285 D28 -3.06763 0.00608 0.00000 0.01041 0.01022 -3.05741 D29 -0.49245 0.00336 0.00000 -0.03411 -0.03400 -0.52644 D30 1.94389 -0.05111 0.00000 -0.01593 -0.01574 1.92814 D31 -1.15820 -0.03314 0.00000 -0.01157 -0.01155 -1.16975 D32 0.13755 -0.00721 0.00000 -0.01503 -0.01490 0.12264 D33 -1.92674 -0.00984 0.00000 -0.01625 -0.01586 -1.94260 D34 2.20088 0.00165 0.00000 -0.01391 -0.01339 2.18749 D35 1.56055 0.03008 0.00000 -0.02803 -0.02824 1.53230 D36 -0.50374 0.02745 0.00000 -0.02925 -0.02920 -0.53293 D37 -2.65930 0.03894 0.00000 -0.02691 -0.02673 -2.68603 D38 -1.44813 -0.02538 0.00000 0.02845 0.02765 -1.42048 D39 2.77077 -0.02801 0.00000 0.02723 0.02670 2.79747 D40 0.61521 -0.01651 0.00000 0.02957 0.02916 0.64437 D41 2.25362 0.00920 0.00000 0.08002 0.08047 2.33409 D42 -0.25903 0.00985 0.00000 0.03364 0.03392 -0.22511 D43 1.67352 -0.00596 0.00000 0.03539 0.03565 1.70917 D44 -0.83913 -0.00531 0.00000 -0.01099 -0.01090 -0.85003 D45 -1.78786 0.07711 0.00000 0.01369 0.01363 -1.77423 D46 1.34905 0.04588 0.00000 0.00074 0.00061 1.34966 Item Value Threshold Converged? Maximum Force 0.108150 0.000450 NO RMS Force 0.031566 0.000300 NO Maximum Displacement 0.087691 0.001800 NO RMS Displacement 0.028035 0.001200 NO Predicted change in Energy=-1.970677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009578 0.194254 0.149872 2 6 0 -1.052251 0.047678 1.172618 3 6 0 -0.942220 0.784310 2.370846 4 6 0 1.178386 1.418721 1.260123 5 6 0 0.697624 0.545221 0.250089 6 6 0 -0.077693 0.958729 -0.886284 7 1 0 -2.459525 0.910031 0.763340 8 1 0 -0.347758 -0.711270 0.895542 9 1 0 0.904282 -0.504718 0.331553 10 1 0 -0.224606 2.017259 -1.023278 11 1 0 0.017188 0.372037 -1.787852 12 1 0 -1.860057 -0.768666 -0.112175 13 1 0 -0.742262 0.243541 3.273839 14 1 0 -1.553789 1.658672 2.466839 15 1 0 1.188080 2.474464 1.069236 16 1 0 1.930965 1.061588 1.935204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408534 0.000000 3 C 2.533800 1.410845 0.000000 4 C 3.590973 2.619763 2.476520 0.000000 5 C 2.731697 2.039773 2.691443 1.419262 0.000000 6 C 2.321685 2.453335 3.374421 2.529109 1.436471 7 H 1.044573 1.700465 2.214068 3.706745 3.219333 8 H 2.034120 1.071952 2.183269 2.645542 1.757328 9 H 3.002024 2.200125 3.038071 2.153367 1.073180 10 H 2.808158 3.063691 3.681740 2.746007 2.153803 11 H 2.809655 3.164378 4.287797 3.425505 2.155502 12 H 1.009079 1.723270 3.069129 3.987481 2.898149 13 H 3.371600 2.132976 1.071360 3.020760 3.362641 14 H 2.778596 2.126464 1.071326 2.996417 3.350017 15 H 4.033560 3.304401 3.014795 1.072906 2.152564 16 H 4.412206 3.241779 2.919222 1.072219 2.151134 6 7 8 9 10 6 C 0.000000 7 H 2.897715 0.000000 8 H 2.456976 2.665643 0.000000 9 H 2.142213 3.674663 1.388651 0.000000 10 H 1.077421 3.068032 3.337949 3.077388 0.000000 11 H 1.079831 3.596127 2.916735 2.459169 1.830244 12 H 2.599992 1.985929 1.818197 2.812140 3.356514 13 H 4.273145 3.113809 2.592989 3.453701 4.677527 14 H 3.729907 2.069475 3.088706 3.909195 3.751829 15 H 2.779154 3.980710 3.540885 3.082247 2.565801 16 H 3.464979 4.546717 3.068631 2.465581 3.783174 11 12 13 14 15 11 H 0.000000 12 H 2.762815 0.000000 13 H 5.119961 3.706632 0.000000 14 H 4.714424 3.554867 1.820006 0.000000 15 H 3.735525 4.604864 3.682868 3.183811 0.000000 16 H 4.242543 4.681180 3.099563 3.575284 1.816039 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 -1.496472 -1.013974 -0.158055 2 6 0 -0.941134 0.164596 0.377240 3 6 0 -0.938951 1.457555 -0.187328 4 6 0 1.490706 0.978978 -0.157636 5 6 0 1.057484 -0.240192 0.425672 6 6 0 0.780179 -1.443607 -0.308046 7 1 0 -1.855150 -0.414415 -0.934593 8 1 0 -0.453406 -0.060372 1.304921 9 1 0 0.905350 -0.281512 1.487210 10 1 0 1.004461 -1.440519 -1.361860 11 1 0 0.931059 -2.380809 0.206662 12 1 0 -1.581993 -1.384410 0.776666 13 1 0 -1.163406 2.284505 0.455777 14 1 0 -1.257973 1.548348 -1.206014 15 1 0 1.871766 0.965842 -1.160505 16 1 0 1.888425 1.743212 0.480658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462543 3.8542589 2.3894781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1367160386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.342805831 A.U. after 17 cycles Convg = 0.9587D-08 -V/T = 1.9998 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 0.098193959 0.059112305 0.067304132 2 6 -0.053005997 -0.020063237 0.099135234 3 6 -0.023864271 -0.041458261 -0.044020531 4 6 -0.006663857 -0.043848136 -0.066663307 5 6 0.118700790 0.086983081 -0.053316096 6 6 0.025723901 -0.007879298 0.032621448 7 1 -0.079641820 0.021536947 -0.038416149 8 1 -0.035623343 -0.016193853 0.050537584 9 1 0.029749514 0.013032050 -0.012874745 10 1 -0.004630041 -0.003828233 0.001625110 11 1 -0.012783209 -0.002098459 0.006251888 12 1 -0.053199490 -0.053570780 -0.060089215 13 1 0.021556271 0.006830831 0.001569326 14 1 -0.003772577 0.003286617 0.002507104 15 1 -0.012732911 0.001081504 0.006314431 16 1 -0.008006921 -0.002923079 0.007513784 ------------------------------------------------------------------- Cartesian Forces: Max 0.118700790 RMS 0.043696860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085326173 RMS 0.027108418 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.11580 0.00810 0.01701 0.01925 0.02127 Eigenvalues --- 0.02705 0.03425 0.03711 0.03990 0.04331 Eigenvalues --- 0.05160 0.05887 0.06057 0.06450 0.07037 Eigenvalues --- 0.07311 0.07653 0.07856 0.08222 0.08738 Eigenvalues --- 0.09793 0.10360 0.11494 0.14052 0.15879 Eigenvalues --- 0.15992 0.16674 0.17688 0.24469 0.32846 Eigenvalues --- 0.36018 0.36347 0.36693 0.36779 0.36878 Eigenvalues --- 0.36965 0.37105 0.37144 0.37190 0.38109 Eigenvalues --- 0.38460 0.405761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D41 D6 D9 1 0.42394 -0.41320 0.26122 0.23772 0.23498 R18 R17 A2 A1 D37 1 -0.20572 -0.20372 -0.15669 -0.14590 -0.14357 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04122 0.04122 -0.01269 -0.11580 2 R2 0.00323 0.00323 0.00640 0.00810 3 R3 0.00880 0.00880 -0.00134 0.01701 4 R4 -0.05565 -0.05565 0.00169 0.01925 5 R5 0.00145 0.00145 0.00231 0.02127 6 R6 0.42394 0.42394 0.01673 0.02705 7 R7 0.00119 0.00119 0.01728 0.03425 8 R8 0.00201 0.00201 0.00241 0.03711 9 R9 -0.05788 -0.05788 0.01085 0.03990 10 R10 0.00094 0.00094 0.02793 0.04331 11 R11 0.00064 0.00064 -0.00240 0.05160 12 R12 0.03828 0.03828 0.00674 0.05887 13 R13 0.00172 0.00172 0.00863 0.06057 14 R14 0.00389 0.00389 0.00704 0.06450 15 R15 0.00292 0.00292 -0.01021 0.07037 16 R16 -0.41320 -0.41320 -0.01781 0.07311 17 R17 -0.20372 -0.20372 0.00668 0.07653 18 R18 -0.20572 -0.20572 0.00450 0.07856 19 A1 -0.14590 -0.14590 -0.00998 0.08222 20 A2 -0.15669 -0.15669 0.01378 0.08738 21 A3 -0.08671 -0.08671 -0.01600 0.09793 22 A4 -0.02764 -0.02764 0.00269 0.10360 23 A5 0.03119 0.03119 -0.02321 0.11494 24 A6 -0.00367 -0.00367 -0.06360 0.14052 25 A7 -0.07751 -0.07751 0.00358 0.15879 26 A8 0.04502 0.04502 -0.00171 0.15992 27 A9 0.03051 0.03051 0.05350 0.16674 28 A10 -0.07532 -0.07532 0.05961 0.17688 29 A11 0.00162 0.00162 -0.00207 0.24469 30 A12 0.01465 0.01465 0.01434 0.32846 31 A13 -0.08623 -0.08623 -0.00253 0.36018 32 A14 -0.00787 -0.00787 -0.00150 0.36347 33 A15 -0.03668 -0.03668 -0.01203 0.36693 34 A16 0.02685 0.02685 -0.00569 0.36779 35 A17 0.02846 0.02846 0.00009 0.36878 36 A18 0.01240 0.01240 0.00008 0.36965 37 A19 0.00992 0.00992 0.00102 0.37105 38 A20 -0.00100 -0.00100 0.00230 0.37144 39 A21 -0.00895 -0.00895 -0.00308 0.37190 40 A22 -0.02387 -0.02387 -0.02920 0.38109 41 A23 -0.02864 -0.02864 -0.00627 0.38460 42 A24 -0.02942 -0.02942 -0.05552 0.40576 43 A25 0.11099 0.11099 0.000001000.00000 44 A26 -0.05511 -0.05511 0.000001000.00000 45 A27 0.05056 0.05056 0.000001000.00000 46 A28 -0.07244 -0.07244 0.000001000.00000 47 A29 -0.03818 -0.03818 0.000001000.00000 48 A30 0.07596 0.07596 0.000001000.00000 49 A31 0.07828 0.07828 0.000001000.00000 50 A32 0.01091 0.01091 0.000001000.00000 51 A33 0.05599 0.05599 0.000001000.00000 52 A34 0.03795 0.03795 0.000001000.00000 53 A35 0.04309 0.04309 0.000001000.00000 54 D1 0.04249 0.04249 0.000001000.00000 55 D2 0.04552 0.04552 0.000001000.00000 56 D3 0.08718 0.08718 0.000001000.00000 57 D4 0.09022 0.09022 0.000001000.00000 58 D5 0.11300 0.11300 0.000001000.00000 59 D6 0.23772 0.23772 0.000001000.00000 60 D7 0.07600 0.07600 0.000001000.00000 61 D8 0.11026 0.11026 0.000001000.00000 62 D9 0.23498 0.23498 0.000001000.00000 63 D10 0.07326 0.07326 0.000001000.00000 64 D11 0.00040 0.00040 0.000001000.00000 65 D12 -0.00071 -0.00071 0.000001000.00000 66 D13 -0.01211 -0.01211 0.000001000.00000 67 D14 0.02515 0.02515 0.000001000.00000 68 D15 0.02404 0.02404 0.000001000.00000 69 D16 0.01264 0.01264 0.000001000.00000 70 D17 -0.00954 -0.00954 0.000001000.00000 71 D18 -0.01065 -0.01065 0.000001000.00000 72 D19 -0.02205 -0.02205 0.000001000.00000 73 D20 0.01604 0.01604 0.000001000.00000 74 D21 0.01832 0.01832 0.000001000.00000 75 D22 0.07002 0.07002 0.000001000.00000 76 D23 0.07229 0.07229 0.000001000.00000 77 D24 -0.07241 -0.07241 0.000001000.00000 78 D25 -0.07014 -0.07014 0.000001000.00000 79 D26 0.01514 0.01514 0.000001000.00000 80 D27 -0.12867 -0.12867 0.000001000.00000 81 D28 0.01299 0.01299 0.000001000.00000 82 D29 -0.13083 -0.13083 0.000001000.00000 83 D30 0.00518 0.00518 0.000001000.00000 84 D31 0.00821 0.00821 0.000001000.00000 85 D32 -0.04136 -0.04136 0.000001000.00000 86 D33 -0.03969 -0.03969 0.000001000.00000 87 D34 -0.04726 -0.04726 0.000001000.00000 88 D35 -0.13767 -0.13767 0.000001000.00000 89 D36 -0.13601 -0.13601 0.000001000.00000 90 D37 -0.14357 -0.14357 0.000001000.00000 91 D38 0.12112 0.12112 0.000001000.00000 92 D39 0.12279 0.12279 0.000001000.00000 93 D40 0.11522 0.11522 0.000001000.00000 94 D41 0.26122 0.26122 0.000001000.00000 95 D42 0.09950 0.09950 0.000001000.00000 96 D43 0.10699 0.10699 0.000001000.00000 97 D44 -0.05473 -0.05473 0.000001000.00000 98 D45 -0.05425 -0.05425 0.000001000.00000 99 D46 -0.05641 -0.05641 0.000001000.00000 RFO step: Lambda0=1.375166487D-03 Lambda=-7.75797648D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.04277435 RMS(Int)= 0.00110151 Iteration 2 RMS(Cart)= 0.00091352 RMS(Int)= 0.00042740 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00042739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66174 -0.01702 0.00000 -0.00245 -0.00182 2.65993 R2 1.97396 0.01516 0.00000 0.00858 0.00863 1.98259 R3 1.90688 0.03075 0.00000 0.02262 0.02286 1.92974 R4 2.66611 -0.06810 0.00000 -0.04420 -0.04427 2.62184 R5 2.02570 -0.02501 0.00000 -0.00720 -0.00720 2.01850 R6 4.67994 0.08533 0.00000 0.15001 0.15015 4.83010 R7 2.02458 0.00190 0.00000 0.00077 0.00077 2.02534 R8 2.02451 0.00506 0.00000 0.00274 0.00274 2.02725 R9 2.68202 -0.08406 0.00000 -0.04920 -0.04916 2.63285 R10 2.02750 -0.00017 0.00000 0.00019 0.00019 2.02769 R11 2.02620 0.00008 0.00000 0.00006 0.00006 2.02626 R12 2.71454 -0.04288 0.00000 -0.00396 -0.00419 2.71035 R13 2.02802 -0.00800 0.00000 -0.00325 -0.00325 2.02477 R14 2.03603 -0.00334 0.00000 -0.00132 -0.00132 2.03471 R15 2.04059 -0.00520 0.00000 -0.00236 -0.00236 2.03823 R16 4.38735 0.07076 0.00000 0.02406 0.02393 4.41128 R17 3.21341 0.02972 0.00000 0.04715 0.04730 3.26071 R18 3.25651 0.03876 0.00000 0.04612 0.04547 3.30198 A1 1.50839 0.02122 0.00000 0.02712 0.02698 1.53537 A2 1.55935 0.02235 0.00000 0.02250 0.02158 1.58092 A3 2.62646 -0.01527 0.00000 -0.02191 -0.02411 2.60235 A4 2.23363 0.02295 0.00000 0.01516 0.01500 2.24863 A5 1.90993 0.00604 0.00000 0.01129 0.01146 1.92139 A6 2.13878 -0.02958 0.00000 -0.02685 -0.02691 2.11187 A7 1.38943 0.02203 0.00000 0.00961 0.00941 1.39884 A8 2.05652 -0.00055 0.00000 0.00484 0.00472 2.06123 A9 2.04621 -0.00423 0.00000 0.00153 0.00155 2.04776 A10 1.92570 0.01502 0.00000 0.01694 0.01673 1.94243 A11 1.89645 -0.03667 0.00000 -0.03848 -0.03821 1.85823 A12 2.02971 0.00523 0.00000 0.00186 0.00184 2.03155 A13 1.44190 0.03015 0.00000 0.02397 0.02406 1.46596 A14 1.91729 -0.04256 0.00000 -0.04015 -0.04037 1.87693 A15 1.80628 0.00999 0.00000 0.00167 0.00163 1.80791 A16 2.07380 -0.00468 0.00000 -0.00041 -0.00013 2.07367 A17 2.07240 -0.00198 0.00000 0.00234 0.00219 2.07459 A18 2.01909 0.00802 0.00000 0.00615 0.00590 2.02499 A19 2.17566 0.01562 0.00000 0.01035 0.00978 2.18544 A20 2.07474 -0.01426 0.00000 -0.01027 -0.01021 2.06453 A21 2.03266 -0.00175 0.00000 -0.00056 -0.00051 2.03214 A22 2.04542 -0.00435 0.00000 -0.00340 -0.00309 2.04232 A23 2.04504 -0.00690 0.00000 -0.00625 -0.00631 2.03873 A24 2.02596 0.00796 0.00000 0.00152 0.00130 2.02726 A25 1.36206 0.02182 0.00000 0.04294 0.04287 1.40493 A26 1.97676 -0.00203 0.00000 0.00187 -0.00025 1.97650 A27 1.64588 0.03746 0.00000 0.04643 0.04528 1.69116 A28 1.57497 0.02423 0.00000 0.02292 0.02315 1.59812 A29 2.73153 0.02467 0.00000 0.01183 0.01194 2.74347 A30 2.56942 0.00536 0.00000 0.00397 0.00376 2.57319 A31 1.23751 -0.00112 0.00000 -0.01319 -0.01330 1.22421 A32 1.34895 0.00453 0.00000 0.01467 0.01467 1.36363 A33 1.57207 0.04380 0.00000 0.04416 0.04359 1.61566 A34 1.84085 -0.04672 0.00000 -0.03365 -0.03350 1.80735 A35 1.84090 0.00904 0.00000 0.00434 0.00445 1.84535 D1 -0.07355 -0.03166 0.00000 -0.03072 -0.03077 -0.10433 D2 3.11174 -0.01545 0.00000 -0.01958 -0.01948 3.09226 D3 -2.70505 -0.01003 0.00000 -0.00156 -0.00207 -2.70712 D4 0.48024 0.00618 0.00000 0.00958 0.00923 0.48947 D5 -2.02571 0.05720 0.00000 0.07000 0.06971 -1.95600 D6 2.37916 0.02928 0.00000 0.04620 0.04612 2.42528 D7 -0.18004 0.02676 0.00000 0.03126 0.03117 -0.14887 D8 1.06700 0.04009 0.00000 0.05857 0.05834 1.12533 D9 -0.81132 0.01217 0.00000 0.03476 0.03474 -0.77657 D10 2.91267 0.00965 0.00000 0.01983 0.01980 2.93246 D11 -0.01245 -0.00048 0.00000 0.00136 0.00136 -0.01108 D12 2.04765 0.00285 0.00000 0.00725 0.00701 2.05466 D13 -2.06972 -0.00437 0.00000 -0.00587 -0.00594 -2.07566 D14 2.01196 0.00570 0.00000 0.00923 0.00937 2.02133 D15 -2.21113 0.00903 0.00000 0.01513 0.01502 -2.19611 D16 -0.04532 0.00181 0.00000 0.00200 0.00207 -0.04324 D17 -2.02688 -0.00390 0.00000 -0.00465 -0.00453 -2.03141 D18 0.03322 -0.00056 0.00000 0.00124 0.00111 0.03433 D19 2.19903 -0.00778 0.00000 -0.01189 -0.01183 2.18720 D20 1.61920 -0.05364 0.00000 -0.05858 -0.05875 1.56045 D21 -1.50430 -0.02666 0.00000 -0.02497 -0.02514 -1.52944 D22 -0.27684 -0.02098 0.00000 -0.02556 -0.02561 -0.30245 D23 2.88285 0.00600 0.00000 0.00805 0.00800 2.89084 D24 -2.89465 -0.02613 0.00000 -0.04394 -0.04397 -2.93862 D25 0.26504 0.00085 0.00000 -0.01033 -0.01037 0.25467 D26 0.10188 0.03086 0.00000 0.04529 0.04529 0.14717 D27 2.63285 0.02830 0.00000 0.03258 0.03276 2.66561 D28 -3.05741 0.00434 0.00000 0.01232 0.01215 -3.04526 D29 -0.52644 0.00178 0.00000 -0.00040 -0.00038 -0.52682 D30 1.92814 -0.04295 0.00000 -0.04301 -0.04322 1.88492 D31 -1.16975 -0.02674 0.00000 -0.03187 -0.03192 -1.20168 D32 0.12264 -0.00638 0.00000 -0.00628 -0.00638 0.11626 D33 -1.94260 -0.00859 0.00000 -0.01156 -0.01095 -1.95354 D34 2.18749 0.00155 0.00000 0.00174 0.00217 2.18966 D35 1.53230 0.02833 0.00000 0.04388 0.04353 1.57583 D36 -0.53293 0.02612 0.00000 0.03860 0.03896 -0.49397 D37 -2.68603 0.03626 0.00000 0.05190 0.05208 -2.63396 D38 -1.42048 -0.02305 0.00000 -0.02291 -0.02415 -1.44463 D39 2.79747 -0.02526 0.00000 -0.02819 -0.02871 2.76876 D40 0.64437 -0.01512 0.00000 -0.01489 -0.01560 0.62877 D41 2.33409 0.00991 0.00000 0.02778 0.02784 2.36194 D42 -0.22511 0.00739 0.00000 0.01285 0.01289 -0.21221 D43 1.70917 -0.00220 0.00000 0.02889 0.02874 1.73791 D44 -0.85003 -0.00472 0.00000 0.01396 0.01379 -0.83624 D45 -1.77423 0.06103 0.00000 0.06027 0.06033 -1.71390 D46 1.34966 0.03451 0.00000 0.02730 0.02719 1.37685 Item Value Threshold Converged? Maximum Force 0.085326 0.000450 NO RMS Force 0.027108 0.000300 NO Maximum Displacement 0.193995 0.001800 NO RMS Displacement 0.042967 0.001200 NO Predicted change in Energy=-6.676313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007001 0.205459 0.153612 2 6 0 -1.094745 0.029211 1.210960 3 6 0 -0.972265 0.758204 2.385052 4 6 0 1.209200 1.420552 1.229402 5 6 0 0.762372 0.569649 0.220718 6 6 0 -0.059240 0.960964 -0.887844 7 1 0 -2.479016 0.941758 0.733061 8 1 0 -0.412415 -0.759238 0.979214 9 1 0 1.006939 -0.471281 0.289111 10 1 0 -0.235326 2.015187 -1.017994 11 1 0 0.033674 0.379368 -1.791423 12 1 0 -1.911647 -0.777481 -0.106266 13 1 0 -0.784076 0.222927 3.294307 14 1 0 -1.555151 1.654681 2.471215 15 1 0 1.178429 2.480200 1.063431 16 1 0 1.967052 1.071687 1.902953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407572 0.000000 3 C 2.521018 1.387416 0.000000 4 C 3.602461 2.691530 2.555977 0.000000 5 C 2.794023 2.172910 2.780082 1.393246 0.000000 6 C 2.334350 2.519010 3.403906 2.510556 1.434254 7 H 1.049141 1.725495 2.243450 3.752138 3.302659 8 H 2.038372 1.068145 2.142999 2.728318 1.929089 9 H 3.091952 2.348909 3.133983 2.122284 1.071460 10 H 2.790449 3.106596 3.701866 2.736976 2.149277 11 H 2.824492 3.226491 4.312583 3.404601 2.148469 12 H 1.021176 1.747331 3.073668 4.044137 3.011986 13 H 3.370433 2.115272 1.071766 3.109870 3.458131 14 H 2.770505 2.107692 1.072777 3.039499 3.407777 15 H 4.018604 3.346107 3.055721 1.073009 2.129195 16 H 4.427600 3.307600 2.995042 1.072249 2.129134 6 7 8 9 10 6 C 0.000000 7 H 2.912562 0.000000 8 H 2.563149 2.687902 0.000000 9 H 2.138525 3.787566 1.604284 0.000000 10 H 1.076722 3.041808 3.423103 3.071526 0.000000 11 H 1.078583 3.605955 3.028506 2.449381 1.829332 12 H 2.657907 1.995535 1.851025 2.961119 3.382351 13 H 4.308187 3.154286 2.542132 3.566632 4.702049 14 H 3.741961 2.093554 3.059235 3.980653 3.747865 15 H 2.765389 3.981564 3.609964 3.056178 2.558764 16 H 3.450604 4.599245 3.141250 2.430443 3.777909 11 12 13 14 15 11 H 0.000000 12 H 2.821760 0.000000 13 H 5.153430 3.719695 0.000000 14 H 4.724497 3.561729 1.822623 0.000000 15 H 3.724802 4.639962 3.731423 3.183676 0.000000 16 H 4.226780 4.743490 3.197650 3.615068 1.819515 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 -1.401528 -1.137885 -0.157949 2 6 0 -1.012396 0.102429 0.381918 3 6 0 -1.107765 1.365829 -0.183457 4 6 0 1.432751 1.085748 -0.164593 5 6 0 1.145919 -0.146157 0.419592 6 6 0 0.917351 -1.367806 -0.296239 7 1 0 -1.814660 -0.613746 -0.967452 8 1 0 -0.549500 -0.040802 1.333835 9 1 0 1.040601 -0.190722 1.484932 10 1 0 1.109248 -1.357144 -1.355670 11 1 0 1.151543 -2.285339 0.220122 12 1 0 -1.507364 -1.525114 0.781015 13 1 0 -1.414442 2.178189 0.444796 14 1 0 -1.399742 1.423399 -1.214129 15 1 0 1.768254 1.109301 -1.183529 16 1 0 1.770069 1.889028 0.460447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4663842 3.6700054 2.3244977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2230754902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.403999393 A.U. after 16 cycles Convg = 0.2778D-08 -V/T = 2.0004 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 0.102813384 0.050221957 0.055937363 2 6 -0.018723641 -0.016684885 0.082318706 3 6 -0.027869865 -0.033949974 -0.034961371 4 6 0.001312344 -0.032071956 -0.059579194 5 6 0.078292805 0.063456788 -0.030699106 6 6 0.007188789 -0.008238780 0.029491152 7 1 -0.072093464 0.019965075 -0.042817938 8 1 -0.016952616 -0.015227022 0.036296938 9 1 0.014382590 0.005406144 -0.006292224 10 1 -0.003807257 -0.003109697 0.000189853 11 1 -0.011417067 -0.001463837 0.004770583 12 1 -0.053518743 -0.038118592 -0.056038667 13 1 0.023036539 0.007667310 0.001538173 14 1 -0.002960974 0.002939159 0.003732563 15 1 -0.011750648 0.001256712 0.008006634 16 1 -0.007932177 -0.002048401 0.008106535 ------------------------------------------------------------------- Cartesian Forces: Max 0.102813384 RMS 0.035819491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061170582 RMS 0.018476147 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.26804 0.00860 0.01710 0.01915 0.02053 Eigenvalues --- 0.02595 0.03253 0.03835 0.03906 0.05093 Eigenvalues --- 0.05518 0.06251 0.06413 0.06793 0.06967 Eigenvalues --- 0.07657 0.07809 0.07916 0.08222 0.08802 Eigenvalues --- 0.09810 0.10424 0.11576 0.14941 0.15880 Eigenvalues --- 0.15976 0.17258 0.24487 0.30365 0.33200 Eigenvalues --- 0.36017 0.36347 0.36770 0.36877 0.36961 Eigenvalues --- 0.36965 0.37105 0.37148 0.37777 0.38813 Eigenvalues --- 0.40480 0.459611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D41 D9 D6 1 0.58897 -0.41730 -0.22788 -0.21596 -0.20860 D43 A25 A7 R12 R9 1 -0.15729 -0.13644 0.12399 -0.11914 0.11714 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04419 -0.10666 -0.01523 -0.26804 2 R2 0.00095 0.00862 -0.00421 0.00860 3 R3 0.00652 -0.03003 0.01276 0.01710 4 R4 -0.05387 0.11689 0.01410 0.01915 5 R5 0.00179 -0.05395 0.01813 0.02053 6 R6 0.41804 -0.41730 0.03397 0.02595 7 R7 0.00116 0.00086 0.03268 0.03253 8 R8 0.00189 -0.00409 0.01515 0.03835 9 R9 -0.05578 0.11714 -0.02057 0.03906 10 R10 0.00093 -0.00298 -0.03606 0.05093 11 R11 0.00063 -0.00027 -0.01763 0.05518 12 R12 0.03775 -0.11914 0.00482 0.06251 13 R13 0.00187 -0.00915 0.01434 0.06413 14 R14 0.00395 -0.00224 0.03376 0.06793 15 R15 0.00303 -0.00057 -0.00109 0.06967 16 R16 -0.41525 0.58897 -0.00890 0.07657 17 R17 -0.20368 0.00899 -0.01670 0.07809 18 R18 -0.20999 0.03155 0.01668 0.07916 19 A1 -0.14808 0.05488 -0.00514 0.08222 20 A2 -0.16064 0.08742 0.00250 0.08802 21 A3 -0.06686 0.07814 -0.03466 0.09810 22 A4 -0.02958 0.04789 0.01587 0.10424 23 A5 0.03072 -0.05799 -0.00806 0.11576 24 A6 -0.00136 0.00987 -0.01748 0.14941 25 A7 -0.07726 0.12399 -0.01680 0.15880 26 A8 0.04616 -0.05562 0.00394 0.15976 27 A9 0.02856 -0.04058 0.00366 0.17258 28 A10 -0.07821 0.03837 0.03098 0.24487 29 A11 0.00487 -0.00609 0.06283 0.30365 30 A12 0.01269 0.00523 0.02463 0.33200 31 A13 -0.08720 0.10515 -0.00397 0.36017 32 A14 -0.00645 -0.00434 -0.00212 0.36347 33 A15 -0.03678 0.05841 0.00086 0.36770 34 A16 0.02513 -0.03750 0.00104 0.36877 35 A17 0.02923 -0.03664 0.00796 0.36961 36 A18 0.01085 -0.00624 -0.00259 0.36965 37 A19 0.00788 0.01801 0.00175 0.37105 38 A20 0.00018 -0.01345 0.00453 0.37148 39 A21 -0.00809 -0.00439 -0.02684 0.37777 40 A22 -0.02485 0.00978 -0.01398 0.38813 41 A23 -0.02963 0.02149 -0.02251 0.40480 42 A24 -0.02918 0.02988 -0.13094 0.45961 43 A25 0.11177 -0.13644 0.000001000.00000 44 A26 -0.04791 0.00013 0.000001000.00000 45 A27 0.05821 -0.06206 0.000001000.00000 46 A28 -0.07538 0.04664 0.000001000.00000 47 A29 -0.04111 0.07786 0.000001000.00000 48 A30 0.07685 -0.05657 0.000001000.00000 49 A31 0.07824 -0.00124 0.000001000.00000 50 A32 0.01039 -0.06469 0.000001000.00000 51 A33 0.05231 -0.03722 0.000001000.00000 52 A34 0.04062 -0.07533 0.000001000.00000 53 A35 0.04396 0.01123 0.000001000.00000 54 D1 0.03754 -0.03132 0.000001000.00000 55 D2 0.04207 -0.02611 0.000001000.00000 56 D3 0.09026 -0.10285 0.000001000.00000 57 D4 0.09479 -0.09763 0.000001000.00000 58 D5 0.11121 -0.10250 0.000001000.00000 59 D6 0.23888 -0.20860 0.000001000.00000 60 D7 0.07731 -0.04645 0.000001000.00000 61 D8 0.10697 -0.10985 0.000001000.00000 62 D9 0.23465 -0.21596 0.000001000.00000 63 D10 0.07307 -0.05380 0.000001000.00000 64 D11 0.00042 -0.00417 0.000001000.00000 65 D12 0.00011 -0.01198 0.000001000.00000 66 D13 -0.01026 0.01001 0.000001000.00000 67 D14 0.02301 -0.02061 0.000001000.00000 68 D15 0.02270 -0.02842 0.000001000.00000 69 D16 0.01233 -0.00643 0.000001000.00000 70 D17 -0.01027 0.00758 0.000001000.00000 71 D18 -0.01058 -0.00023 0.000001000.00000 72 D19 -0.02095 0.02176 0.000001000.00000 73 D20 0.01793 -0.03520 0.000001000.00000 74 D21 0.01900 -0.03906 0.000001000.00000 75 D22 0.07123 -0.08522 0.000001000.00000 76 D23 0.07230 -0.08908 0.000001000.00000 77 D24 -0.07092 0.08798 0.000001000.00000 78 D25 -0.06985 0.08412 0.000001000.00000 79 D26 0.01270 -0.00551 0.000001000.00000 80 D27 -0.12962 0.10159 0.000001000.00000 81 D28 0.01186 -0.00197 0.000001000.00000 82 D29 -0.13046 0.10513 0.000001000.00000 83 D30 0.00546 -0.02666 0.000001000.00000 84 D31 0.00999 -0.02144 0.000001000.00000 85 D32 -0.03988 0.02002 0.000001000.00000 86 D33 -0.03698 0.03468 0.000001000.00000 87 D34 -0.04410 0.03222 0.000001000.00000 88 D35 -0.14343 0.01937 0.000001000.00000 89 D36 -0.14053 0.03403 0.000001000.00000 90 D37 -0.14765 0.03157 0.000001000.00000 91 D38 0.12029 -0.06300 0.000001000.00000 92 D39 0.12320 -0.04834 0.000001000.00000 93 D40 0.11607 -0.05080 0.000001000.00000 94 D41 0.25809 -0.22788 0.000001000.00000 95 D42 0.09652 -0.06573 0.000001000.00000 96 D43 0.10315 -0.15729 0.000001000.00000 97 D44 -0.05843 0.00487 0.000001000.00000 98 D45 -0.05720 0.09872 0.000001000.00000 99 D46 -0.05804 0.10226 0.000001000.00000 RFO step: Lambda0=8.630264385D-04 Lambda=-1.05525517D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03025245 RMS(Int)= 0.00175640 Iteration 2 RMS(Cart)= 0.00107753 RMS(Int)= 0.00120583 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00120582 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65993 -0.00880 0.00000 -0.01951 -0.01871 2.64122 R2 1.98259 0.00881 0.00000 0.00799 0.00887 1.99146 R3 1.92974 0.02694 0.00000 0.02961 0.03067 1.96042 R4 2.62184 -0.04970 0.00000 -0.02520 -0.02532 2.59652 R5 2.01850 -0.00746 0.00000 0.00510 0.00510 2.02360 R6 4.83010 0.05560 0.00000 0.02026 0.02025 4.85034 R7 2.02534 0.00152 0.00000 0.00157 0.00157 2.02692 R8 2.02725 0.00436 0.00000 0.00409 0.00409 2.03134 R9 2.63285 -0.06117 0.00000 -0.03133 -0.03121 2.60164 R10 2.02769 0.00034 0.00000 0.00070 0.00070 2.02839 R11 2.02626 0.00015 0.00000 0.00026 0.00026 2.02652 R12 2.71035 -0.02854 0.00000 -0.02847 -0.02846 2.68189 R13 2.02477 -0.00237 0.00000 0.00275 0.00275 2.02751 R14 2.03471 -0.00245 0.00000 -0.00207 -0.00207 2.03264 R15 2.03823 -0.00419 0.00000 -0.00396 -0.00396 2.03427 R16 4.41128 0.02769 0.00000 0.02829 0.02831 4.43959 R17 3.26071 0.03153 0.00000 0.09628 0.09526 3.35597 R18 3.30198 0.03660 0.00000 0.09079 0.09003 3.39201 A1 1.53537 0.02067 0.00000 0.06629 0.06591 1.60128 A2 1.58092 0.01787 0.00000 0.05731 0.05621 1.63713 A3 2.60235 -0.01557 0.00000 -0.01768 -0.02689 2.57547 A4 2.24863 0.01162 0.00000 0.01164 0.01190 2.26054 A5 1.92139 0.00864 0.00000 0.01458 0.01472 1.93612 A6 2.11187 -0.02072 0.00000 -0.02650 -0.02689 2.08497 A7 1.39884 0.00991 0.00000 0.01430 0.01394 1.41278 A8 2.06123 0.00242 0.00000 0.01010 0.01007 2.07130 A9 2.04776 -0.00176 0.00000 -0.00252 -0.00247 2.04529 A10 1.94243 0.00957 0.00000 0.01169 0.01188 1.95432 A11 1.85823 -0.02346 0.00000 -0.03259 -0.03280 1.82543 A12 2.03155 0.00210 0.00000 -0.00212 -0.00218 2.02937 A13 1.46596 0.01775 0.00000 0.03000 0.03024 1.49620 A14 1.87693 -0.02858 0.00000 -0.04015 -0.04038 1.83655 A15 1.80791 0.00343 0.00000 -0.00523 -0.00544 1.80247 A16 2.07367 -0.00060 0.00000 0.00405 0.00450 2.07817 A17 2.07459 -0.00078 0.00000 -0.00005 -0.00021 2.07437 A18 2.02499 0.00516 0.00000 0.00437 0.00395 2.02894 A19 2.18544 0.00541 0.00000 -0.00579 -0.00570 2.17974 A20 2.06453 -0.00623 0.00000 0.00182 0.00155 2.06608 A21 2.03214 0.00005 0.00000 0.00258 0.00231 2.03445 A22 2.04232 -0.00090 0.00000 0.00655 0.00679 2.04912 A23 2.03873 -0.00441 0.00000 0.00240 0.00244 2.04117 A24 2.02726 0.00470 0.00000 0.00557 0.00502 2.03229 A25 1.40493 0.01545 0.00000 0.01660 0.01631 1.42124 A26 1.97650 0.00036 0.00000 0.01183 0.00772 1.98422 A27 1.69116 0.02563 0.00000 0.03559 0.03221 1.72337 A28 1.59812 0.01607 0.00000 0.03065 0.03134 1.62946 A29 2.74347 0.01199 0.00000 0.00642 0.00728 2.75075 A30 2.57319 0.00463 0.00000 -0.00419 -0.00454 2.56865 A31 1.22421 -0.00479 0.00000 -0.02995 -0.02984 1.19437 A32 1.36363 0.00827 0.00000 0.02275 0.02259 1.38622 A33 1.61566 0.02811 0.00000 0.02626 0.02643 1.64209 A34 1.80735 -0.02864 0.00000 -0.03578 -0.03594 1.77142 A35 1.84535 0.00200 0.00000 -0.01286 -0.01311 1.83224 D1 -0.10433 -0.02134 0.00000 -0.02800 -0.02572 -0.13004 D2 3.09226 -0.01086 0.00000 -0.02111 -0.01934 3.07293 D3 -2.70712 -0.00400 0.00000 -0.00468 -0.00642 -2.71354 D4 0.48947 0.00647 0.00000 0.00221 -0.00004 0.48943 D5 -1.95600 0.03846 0.00000 0.04396 0.04333 -1.91267 D6 2.42528 0.02261 0.00000 0.02349 0.02249 2.44777 D7 -0.14887 0.01698 0.00000 0.01437 0.01336 -0.13551 D8 1.12533 0.02792 0.00000 0.03769 0.03774 1.16308 D9 -0.77657 0.01207 0.00000 0.01722 0.01691 -0.75967 D10 2.93246 0.00644 0.00000 0.00810 0.00778 2.94024 D11 -0.01108 -0.00158 0.00000 -0.00847 -0.00860 -0.01968 D12 2.05466 0.00170 0.00000 0.00281 0.00239 2.05705 D13 -2.07566 -0.00467 0.00000 -0.01490 -0.01497 -2.09063 D14 2.02133 0.00448 0.00000 0.00736 0.00743 2.02876 D15 -2.19611 0.00776 0.00000 0.01864 0.01842 -2.17769 D16 -0.04324 0.00138 0.00000 0.00093 0.00106 -0.04218 D17 -2.03141 -0.00334 0.00000 -0.01097 -0.01086 -2.04228 D18 0.03433 -0.00006 0.00000 0.00031 0.00013 0.03445 D19 2.18720 -0.00643 0.00000 -0.01740 -0.01724 2.16996 D20 1.56045 -0.03327 0.00000 -0.04065 -0.04061 1.51984 D21 -1.52944 -0.01478 0.00000 -0.00735 -0.00735 -1.53678 D22 -0.30245 -0.01022 0.00000 -0.01128 -0.01130 -0.31375 D23 2.89084 0.00828 0.00000 0.02202 0.02197 2.91281 D24 -2.93862 -0.01975 0.00000 -0.03039 -0.03036 -2.96898 D25 0.25467 -0.00126 0.00000 0.00291 0.00290 0.25758 D26 0.14717 0.01948 0.00000 0.02817 0.02815 0.17532 D27 2.66561 0.02019 0.00000 0.05305 0.05301 2.71862 D28 -3.04526 0.00112 0.00000 -0.00459 -0.00458 -3.04985 D29 -0.52682 0.00184 0.00000 0.02028 0.02027 -0.50656 D30 1.88492 -0.02684 0.00000 -0.03100 -0.03060 1.85432 D31 -1.20168 -0.01636 0.00000 -0.02411 -0.02422 -1.22589 D32 0.11626 -0.00407 0.00000 -0.00189 -0.00205 0.11421 D33 -1.95354 -0.00631 0.00000 -0.01005 -0.00990 -1.96344 D34 2.18966 0.00140 0.00000 0.00709 0.00682 2.19648 D35 1.57583 0.02576 0.00000 0.07660 0.07672 1.65255 D36 -0.49397 0.02353 0.00000 0.06844 0.06887 -0.42510 D37 -2.63396 0.03123 0.00000 0.08558 0.08559 -2.54836 D38 -1.44463 -0.01990 0.00000 -0.05645 -0.05662 -1.50125 D39 2.76876 -0.02213 0.00000 -0.06461 -0.06447 2.70428 D40 0.62877 -0.01442 0.00000 -0.04747 -0.04775 0.58102 D41 2.36194 0.00994 0.00000 0.00794 0.00871 2.37065 D42 -0.21221 0.00431 0.00000 -0.00117 -0.00042 -0.21263 D43 1.73791 0.00407 0.00000 0.02968 0.03042 1.76834 D44 -0.83624 -0.00156 0.00000 0.02057 0.02130 -0.81494 D45 -1.71390 0.03697 0.00000 0.05333 0.05326 -1.66064 D46 1.37685 0.01861 0.00000 0.02057 0.02053 1.39738 Item Value Threshold Converged? Maximum Force 0.061171 0.000450 NO RMS Force 0.018476 0.000300 NO Maximum Displacement 0.126492 0.001800 NO RMS Displacement 0.030315 0.001200 NO Predicted change in Energy=-4.036047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000504 0.211199 0.167492 2 6 0 -1.113334 0.020523 1.230533 3 6 0 -0.967780 0.745435 2.388654 4 6 0 1.212566 1.419028 1.213804 5 6 0 0.805018 0.580468 0.200834 6 6 0 -0.034634 0.959753 -0.878627 7 1 0 -2.515754 0.966976 0.690835 8 1 0 -0.443830 -0.790630 1.029276 9 1 0 1.073876 -0.456631 0.258144 10 1 0 -0.242146 2.008199 -0.999742 11 1 0 0.038835 0.378224 -1.781540 12 1 0 -1.967945 -0.782596 -0.128352 13 1 0 -0.783903 0.219673 3.305295 14 1 0 -1.526092 1.660516 2.468719 15 1 0 1.140464 2.480658 1.072795 16 1 0 1.971949 1.081053 1.891391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397671 0.000000 3 C 2.507088 1.374019 0.000000 4 C 3.588515 2.714021 2.566692 0.000000 5 C 2.829916 2.248087 2.820742 1.376731 0.000000 6 C 2.349328 2.548392 3.404676 2.478852 1.419193 7 H 1.053835 1.775902 2.308223 3.791862 3.378908 8 H 2.041952 1.070845 2.117056 2.767722 2.031218 9 H 3.147384 2.440718 3.186282 2.109649 1.072913 10 H 2.771907 3.111905 3.688136 2.713502 2.139241 11 H 2.825868 3.244693 4.305652 3.381272 2.134888 12 H 1.037407 1.794973 3.109747 4.094409 3.107351 13 H 3.365412 2.110172 1.072599 3.130284 3.506070 14 H 2.760658 2.095961 1.074940 3.022147 3.426935 15 H 3.979409 3.340173 3.031035 1.073378 2.117443 16 H 4.416884 3.328729 3.000320 1.072388 2.114308 6 7 8 9 10 6 C 0.000000 7 H 2.935850 0.000000 8 H 2.621331 2.737990 0.000000 9 H 2.127718 3.885784 1.734829 0.000000 10 H 1.075624 3.018524 3.462807 3.064241 0.000000 11 H 1.076488 3.603498 3.082187 2.434872 1.829474 12 H 2.708577 2.008025 1.913922 3.083554 3.395032 13 H 4.314432 3.223844 2.513289 3.632336 4.693152 14 H 3.730984 2.149721 3.041612 4.016066 3.714784 15 H 2.738988 3.975557 3.634997 3.048894 2.535792 16 H 3.422585 4.646916 3.175283 2.416300 3.757721 11 12 13 14 15 11 H 0.000000 12 H 2.847403 0.000000 13 H 5.155379 3.767815 0.000000 14 H 4.707226 3.592883 1.823934 0.000000 15 H 3.712283 4.664096 3.714741 3.119576 0.000000 16 H 4.209670 4.803678 3.214938 3.592406 1.822186 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 1.382756 -1.152190 0.158514 2 6 0 1.045013 0.090853 -0.383940 3 6 0 1.140628 1.343134 0.173356 4 6 0 -1.414143 1.096062 0.171053 5 6 0 -1.192076 -0.128768 -0.417050 6 6 0 -0.955662 -1.337184 0.288604 7 1 0 1.819438 -0.700443 1.004565 8 1 0 0.606701 -0.021629 -1.354476 9 1 0 -1.116316 -0.174811 -1.486294 10 1 0 -1.112544 -1.327959 1.352686 11 1 0 -1.191053 -2.254790 -0.222686 12 1 0 1.524658 -1.595538 -0.768589 13 1 0 1.465624 2.157808 -0.444019 14 1 0 1.406337 1.398847 1.213448 15 1 0 -1.701956 1.133921 1.204431 16 1 0 -1.739991 1.913155 -0.442296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5054140 3.5950491 2.3057909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7215361592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.445006338 A.U. after 17 cycles Convg = 0.2958D-08 -V/T = 2.0005 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 0.095096254 0.034267438 0.052174497 2 6 -0.008687809 -0.023041406 0.067443014 3 6 -0.026690739 -0.020634789 -0.025583753 4 6 0.005379432 -0.022093964 -0.043682165 5 6 0.058823695 0.045397667 -0.025396257 6 6 0.000546070 -0.006774264 0.021340489 7 1 -0.060962580 0.015570374 -0.044239222 8 1 -0.012740940 -0.012862269 0.028560892 9 1 0.009713537 0.003881962 -0.004120214 10 1 -0.003194670 -0.002354818 -0.000623648 11 1 -0.011002677 -0.001329466 0.003158760 12 1 -0.049142959 -0.018262891 -0.049687258 13 1 0.022946650 0.007150248 0.000307333 14 1 -0.002190183 0.001769830 0.004485690 15 1 -0.010530070 0.000439973 0.007992212 16 1 -0.007363011 -0.001123626 0.007869629 ------------------------------------------------------------------- Cartesian Forces: Max 0.095096254 RMS 0.029731697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040548887 RMS 0.013975746 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.27458 0.00839 0.01737 0.01914 0.02062 Eigenvalues --- 0.02399 0.03094 0.03886 0.03948 0.05015 Eigenvalues --- 0.05495 0.06334 0.06386 0.06767 0.07021 Eigenvalues --- 0.07709 0.07717 0.07891 0.08123 0.08769 Eigenvalues --- 0.09828 0.10469 0.11548 0.14970 0.15860 Eigenvalues --- 0.15930 0.17269 0.23887 0.29135 0.33708 Eigenvalues --- 0.36018 0.36347 0.36599 0.36771 0.36878 Eigenvalues --- 0.36965 0.37105 0.37148 0.37775 0.38749 Eigenvalues --- 0.40522 0.448741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D41 D9 D6 1 0.58512 -0.42204 -0.22885 -0.22232 -0.21850 D43 A25 A7 R4 R9 1 -0.16382 -0.14358 0.11962 0.11845 0.11819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04350 -0.10419 -0.02433 -0.27458 2 R2 -0.00332 0.00814 -0.00218 0.00839 3 R3 0.00098 -0.03215 -0.00529 0.01737 4 R4 -0.05345 0.11845 0.02255 0.01914 5 R5 0.00150 -0.05598 0.02406 0.02062 6 R6 0.41821 -0.42204 0.04212 0.02399 7 R7 0.00111 0.00111 0.03109 0.03094 8 R8 0.00179 -0.00462 0.02177 0.03886 9 R9 -0.05519 0.11819 0.00473 0.03948 10 R10 0.00091 -0.00286 -0.03164 0.05015 11 R11 0.00062 -0.00032 -0.00411 0.05495 12 R12 0.03750 -0.11721 0.00496 0.06334 13 R13 0.00173 -0.00945 0.00644 0.06386 14 R14 0.00399 -0.00201 -0.02726 0.06767 15 R15 0.00312 -0.00027 -0.00633 0.07021 16 R16 -0.41430 0.58512 0.00589 0.07709 17 R17 -0.20058 -0.01367 -0.01614 0.07717 18 R18 -0.20996 0.01102 -0.00607 0.07891 19 A1 -0.14908 0.04161 -0.00485 0.08123 20 A2 -0.16159 0.07641 0.00254 0.08769 21 A3 -0.02203 0.07043 -0.02903 0.09828 22 A4 -0.03213 0.04725 0.01753 0.10469 23 A5 0.03033 -0.06126 -0.00343 0.11548 24 A6 0.00137 0.01393 -0.01414 0.14970 25 A7 -0.07667 0.11962 -0.01182 0.15860 26 A8 0.04735 -0.05871 0.00108 0.15930 27 A9 0.02716 -0.03899 0.00474 0.17269 28 A10 -0.08067 0.03824 0.02545 0.23887 29 A11 0.00763 0.00047 0.04862 0.29135 30 A12 0.01086 0.00679 0.01226 0.33708 31 A13 -0.08757 0.09672 -0.00246 0.36018 32 A14 -0.00594 0.00729 -0.00135 0.36347 33 A15 -0.03626 0.06091 0.00644 0.36599 34 A16 0.02331 -0.03688 -0.00069 0.36771 35 A17 0.02986 -0.03794 0.00020 0.36878 36 A18 0.00923 -0.00530 0.00013 0.36965 37 A19 0.00616 0.02101 0.00067 0.37105 38 A20 0.00095 -0.01381 0.00288 0.37148 39 A21 -0.00714 -0.00635 0.01301 0.37775 40 A22 -0.02479 0.00712 -0.01328 0.38749 41 A23 -0.02869 0.01932 -0.01330 0.40522 42 A24 -0.02694 0.02824 -0.08301 0.44874 43 A25 0.11417 -0.14358 0.000001000.00000 44 A26 -0.03929 0.00063 0.000001000.00000 45 A27 0.06679 -0.07209 0.000001000.00000 46 A28 -0.07937 0.04303 0.000001000.00000 47 A29 -0.04482 0.07945 0.000001000.00000 48 A30 0.07830 -0.05707 0.000001000.00000 49 A31 0.07760 0.00615 0.000001000.00000 50 A32 0.01042 -0.07056 0.000001000.00000 51 A33 0.05036 -0.04193 0.000001000.00000 52 A34 0.04178 -0.06647 0.000001000.00000 53 A35 0.04472 0.01392 0.000001000.00000 54 D1 0.02375 -0.01628 0.000001000.00000 55 D2 0.03172 -0.01465 0.000001000.00000 56 D3 0.09861 -0.10759 0.000001000.00000 57 D4 0.10657 -0.10595 0.000001000.00000 58 D5 0.11283 -0.11402 0.000001000.00000 59 D6 0.24353 -0.21850 0.000001000.00000 60 D7 0.08223 -0.05256 0.000001000.00000 61 D8 0.10500 -0.11784 0.000001000.00000 62 D9 0.23570 -0.22232 0.000001000.00000 63 D10 0.07440 -0.05638 0.000001000.00000 64 D11 0.00091 -0.00302 0.000001000.00000 65 D12 0.00110 -0.01475 0.000001000.00000 66 D13 -0.00824 0.01128 0.000001000.00000 67 D14 0.02109 -0.02074 0.000001000.00000 68 D15 0.02129 -0.03247 0.000001000.00000 69 D16 0.01194 -0.00644 0.000001000.00000 70 D17 -0.01056 0.01199 0.000001000.00000 71 D18 -0.01036 0.00026 0.000001000.00000 72 D19 -0.01971 0.02629 0.000001000.00000 73 D20 0.01722 -0.02382 0.000001000.00000 74 D21 0.01802 -0.03570 0.000001000.00000 75 D22 0.07100 -0.08325 0.000001000.00000 76 D23 0.07180 -0.09513 0.000001000.00000 77 D24 -0.07075 0.09694 0.000001000.00000 78 D25 -0.06996 0.08506 0.000001000.00000 79 D26 0.01262 -0.01271 0.000001000.00000 80 D27 -0.13055 0.08806 0.000001000.00000 81 D28 0.01217 -0.00139 0.000001000.00000 82 D29 -0.13099 0.09938 0.000001000.00000 83 D30 0.00279 -0.01722 0.000001000.00000 84 D31 0.01076 -0.01559 0.000001000.00000 85 D32 -0.03933 0.01910 0.000001000.00000 86 D33 -0.03542 0.03605 0.000001000.00000 87 D34 -0.04192 0.02827 0.000001000.00000 88 D35 -0.14682 0.00122 0.000001000.00000 89 D36 -0.14292 0.01818 0.000001000.00000 90 D37 -0.14941 0.01040 0.000001000.00000 91 D38 0.11861 -0.04824 0.000001000.00000 92 D39 0.12252 -0.03128 0.000001000.00000 93 D40 0.11602 -0.03906 0.000001000.00000 94 D41 0.25308 -0.22885 0.000001000.00000 95 D42 0.09178 -0.06291 0.000001000.00000 96 D43 0.09776 -0.16382 0.000001000.00000 97 D44 -0.06354 0.00212 0.000001000.00000 98 D45 -0.05801 0.08533 0.000001000.00000 99 D46 -0.05845 0.09665 0.000001000.00000 RFO step: Lambda0=2.138626330D-03 Lambda=-8.51283582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02973779 RMS(Int)= 0.00159229 Iteration 2 RMS(Cart)= 0.00103656 RMS(Int)= 0.00111424 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00111424 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64122 -0.00573 0.00000 -0.02178 -0.02074 2.62048 R2 1.99146 0.00636 0.00000 0.00622 0.00705 1.99850 R3 1.96042 0.01829 0.00000 0.01778 0.01889 1.97931 R4 2.59652 -0.03262 0.00000 -0.00827 -0.00846 2.58806 R5 2.02360 -0.00359 0.00000 0.00464 0.00464 2.02824 R6 4.85034 0.04055 0.00000 -0.01057 -0.01058 4.83976 R7 2.02692 0.00069 0.00000 0.00016 0.00016 2.02708 R8 2.03134 0.00298 0.00000 0.00266 0.00266 2.03400 R9 2.60164 -0.03921 0.00000 -0.00790 -0.00771 2.59393 R10 2.02839 0.00009 0.00000 -0.00010 -0.00010 2.02829 R11 2.02652 0.00011 0.00000 0.00020 0.00020 2.02672 R12 2.68189 -0.01702 0.00000 -0.02062 -0.02051 2.66137 R13 2.02751 -0.00154 0.00000 0.00162 0.00162 2.02913 R14 2.03264 -0.00161 0.00000 -0.00143 -0.00143 2.03121 R15 2.03427 -0.00268 0.00000 -0.00230 -0.00230 2.03197 R16 4.43959 0.01491 0.00000 0.03663 0.03666 4.47624 R17 3.35597 0.02732 0.00000 0.09056 0.08961 3.44558 R18 3.39201 0.02970 0.00000 0.08450 0.08345 3.47546 A1 1.60128 0.01788 0.00000 0.06655 0.06621 1.66748 A2 1.63713 0.01501 0.00000 0.05981 0.05876 1.69589 A3 2.57547 -0.01725 0.00000 -0.02828 -0.03678 2.53869 A4 2.26054 0.00840 0.00000 0.01090 0.01122 2.27175 A5 1.93612 0.00719 0.00000 0.01140 0.01148 1.94760 A6 2.08497 -0.01592 0.00000 -0.02244 -0.02282 2.06215 A7 1.41278 0.00648 0.00000 0.01630 0.01582 1.42859 A8 2.07130 0.00269 0.00000 0.00776 0.00770 2.07900 A9 2.04529 -0.00072 0.00000 -0.00018 -0.00001 2.04528 A10 1.95432 0.00667 0.00000 0.00908 0.00935 1.96367 A11 1.82543 -0.01818 0.00000 -0.03216 -0.03233 1.79311 A12 2.02937 0.00117 0.00000 -0.00228 -0.00241 2.02695 A13 1.49620 0.01375 0.00000 0.03563 0.03592 1.53212 A14 1.83655 -0.02299 0.00000 -0.04464 -0.04492 1.79163 A15 1.80247 0.00107 0.00000 -0.00666 -0.00696 1.79552 A16 2.07817 0.00057 0.00000 0.00306 0.00352 2.08170 A17 2.07437 -0.00013 0.00000 0.00211 0.00201 2.07638 A18 2.02894 0.00356 0.00000 0.00304 0.00251 2.03145 A19 2.17974 0.00301 0.00000 -0.00534 -0.00543 2.17431 A20 2.06608 -0.00441 0.00000 -0.00047 -0.00063 2.06545 A21 2.03445 0.00039 0.00000 0.00361 0.00344 2.03789 A22 2.04912 0.00066 0.00000 0.00943 0.00947 2.05858 A23 2.04117 -0.00241 0.00000 0.00714 0.00717 2.04834 A24 2.03229 0.00263 0.00000 0.00351 0.00281 2.03509 A25 1.42124 0.01319 0.00000 0.01388 0.01368 1.43492 A26 1.98422 -0.00230 0.00000 -0.00183 -0.00555 1.97867 A27 1.72337 0.01872 0.00000 0.02724 0.02413 1.74750 A28 1.62946 0.01326 0.00000 0.03086 0.03151 1.66098 A29 2.75075 0.00758 0.00000 0.00563 0.00634 2.75709 A30 2.56865 0.00263 0.00000 -0.00852 -0.00879 2.55986 A31 1.19437 -0.00643 0.00000 -0.03261 -0.03248 1.16189 A32 1.38622 0.00834 0.00000 0.02189 0.02172 1.40794 A33 1.64209 0.01984 0.00000 0.01933 0.01956 1.66164 A34 1.77142 -0.02136 0.00000 -0.03810 -0.03822 1.73320 A35 1.83224 0.00033 0.00000 -0.01428 -0.01456 1.81768 D1 -0.13004 -0.01442 0.00000 -0.01706 -0.01505 -0.14509 D2 3.07293 -0.00745 0.00000 -0.01343 -0.01183 3.06109 D3 -2.71354 -0.00247 0.00000 -0.00975 -0.01129 -2.72483 D4 0.48943 0.00450 0.00000 -0.00612 -0.00808 0.48135 D5 -1.91267 0.02895 0.00000 0.03552 0.03510 -1.87757 D6 2.44777 0.01787 0.00000 0.01638 0.01562 2.46339 D7 -0.13551 0.01171 0.00000 0.00734 0.00653 -0.12898 D8 1.16308 0.02224 0.00000 0.03274 0.03283 1.19590 D9 -0.75967 0.01116 0.00000 0.01360 0.01334 -0.74632 D10 2.94024 0.00500 0.00000 0.00456 0.00425 2.94450 D11 -0.01968 -0.00151 0.00000 -0.00575 -0.00568 -0.02536 D12 2.05705 0.00129 0.00000 0.00413 0.00372 2.06077 D13 -2.09063 -0.00456 0.00000 -0.01575 -0.01571 -2.10634 D14 2.02876 0.00399 0.00000 0.00896 0.00912 2.03788 D15 -2.17769 0.00679 0.00000 0.01883 0.01851 -2.15918 D16 -0.04218 0.00094 0.00000 -0.00104 -0.00092 -0.04310 D17 -2.04228 -0.00306 0.00000 -0.01065 -0.01038 -2.05266 D18 0.03445 -0.00026 0.00000 -0.00077 -0.00099 0.03346 D19 2.16996 -0.00611 0.00000 -0.02065 -0.02042 2.14954 D20 1.51984 -0.02529 0.00000 -0.04222 -0.04220 1.47764 D21 -1.53678 -0.01044 0.00000 -0.01034 -0.01040 -1.54718 D22 -0.31375 -0.00661 0.00000 -0.01106 -0.01107 -0.32482 D23 2.91281 0.00824 0.00000 0.02082 0.02073 2.93354 D24 -2.96898 -0.01653 0.00000 -0.03020 -0.03012 -2.99910 D25 0.25758 -0.00168 0.00000 0.00168 0.00168 0.25926 D26 0.17532 0.01494 0.00000 0.02639 0.02633 0.20165 D27 2.71862 0.01731 0.00000 0.06104 0.06100 2.77962 D28 -3.04985 0.00012 0.00000 -0.00513 -0.00519 -3.05503 D29 -0.50656 0.00249 0.00000 0.02951 0.02948 -0.47707 D30 1.85432 -0.01988 0.00000 -0.02943 -0.02910 1.82522 D31 -1.22589 -0.01291 0.00000 -0.02579 -0.02589 -1.25178 D32 0.11421 -0.00292 0.00000 -0.00021 -0.00025 0.11396 D33 -1.96344 -0.00485 0.00000 -0.00785 -0.00757 -1.97101 D34 2.19648 0.00148 0.00000 0.01076 0.01059 2.20708 D35 1.65255 0.02305 0.00000 0.07975 0.07929 1.73184 D36 -0.42510 0.02112 0.00000 0.07210 0.07197 -0.35313 D37 -2.54836 0.02746 0.00000 0.09072 0.09013 -2.45823 D38 -1.50125 -0.01751 0.00000 -0.05945 -0.05927 -1.56053 D39 2.70428 -0.01944 0.00000 -0.06710 -0.06659 2.63769 D40 0.58102 -0.01310 0.00000 -0.04849 -0.04843 0.53259 D41 2.37065 0.00972 0.00000 0.00815 0.00884 2.37948 D42 -0.21263 0.00356 0.00000 -0.00088 -0.00025 -0.21288 D43 1.76834 0.00774 0.00000 0.03862 0.03924 1.80757 D44 -0.81494 0.00158 0.00000 0.02958 0.03015 -0.78479 D45 -1.66064 0.02825 0.00000 0.05730 0.05723 -1.60341 D46 1.39738 0.01343 0.00000 0.02577 0.02572 1.42309 Item Value Threshold Converged? Maximum Force 0.040549 0.000450 NO RMS Force 0.013976 0.000300 NO Maximum Displacement 0.124307 0.001800 NO RMS Displacement 0.029847 0.001200 NO Predicted change in Energy=-3.040051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995197 0.210439 0.182936 2 6 0 -1.127620 0.012267 1.246404 3 6 0 -0.956658 0.739562 2.394210 4 6 0 1.210912 1.416029 1.209635 5 6 0 0.843338 0.587621 0.178713 6 6 0 -0.012649 0.956767 -0.876954 7 1 0 -2.543833 0.989063 0.642484 8 1 0 -0.472952 -0.820210 1.072149 9 1 0 1.139656 -0.443505 0.222914 10 1 0 -0.256063 1.997849 -0.987591 11 1 0 0.037353 0.375354 -1.780098 12 1 0 -2.020555 -0.781755 -0.151669 13 1 0 -0.776435 0.223505 3.317172 14 1 0 -1.487631 1.672860 2.468681 15 1 0 1.095835 2.477177 1.096750 16 1 0 1.969285 1.088825 1.893775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386696 0.000000 3 C 2.499654 1.369542 0.000000 4 C 3.575848 2.727752 2.561091 0.000000 5 C 2.863488 2.314232 2.858583 1.372651 0.000000 6 C 2.368727 2.577574 3.411575 2.462088 1.408338 7 H 1.057563 1.823324 2.376956 3.821265 3.442261 8 H 2.042098 1.073299 2.101119 2.802689 2.124343 9 H 3.202584 2.528992 3.241714 2.106315 1.073769 10 H 2.754915 3.113340 3.675691 2.705242 2.134875 11 H 2.830540 3.263236 4.306455 3.376203 2.128758 12 H 1.047403 1.839134 3.150838 4.138331 3.191587 13 H 3.362884 2.110932 1.072685 3.132630 3.550516 14 H 2.760603 2.093117 1.076348 2.988862 3.443125 15 H 3.940512 3.322940 2.985873 1.073322 2.115884 16 H 4.406319 3.341988 2.988906 1.072492 2.111966 6 7 8 9 10 6 C 0.000000 7 H 2.952393 0.000000 8 H 2.677410 2.783276 0.000000 9 H 2.120914 3.974466 1.861079 0.000000 10 H 1.074869 2.984743 3.497289 3.061628 0.000000 11 H 1.075272 3.592779 3.134501 2.428509 1.829386 12 H 2.753213 2.010048 1.973394 3.200259 3.396822 13 H 4.325706 3.296018 2.494307 3.700100 4.685090 14 H 3.725807 2.217687 3.032370 4.052790 3.683504 15 H 2.726883 3.958285 3.651638 3.048917 2.530190 16 H 3.409170 4.684433 3.206868 2.414145 3.752435 11 12 13 14 15 11 H 0.000000 12 H 2.868043 0.000000 13 H 5.164055 3.819848 0.000000 14 H 4.696938 3.629790 1.823833 0.000000 15 H 3.716759 4.678790 3.676235 3.033714 0.000000 16 H 4.211739 4.858162 3.211512 3.552729 1.823646 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 1.370911 -1.161414 0.155821 2 6 0 1.071318 0.079004 -0.386889 3 6 0 1.161190 1.329411 0.164519 4 6 0 -1.390491 1.110360 0.175634 5 6 0 -1.234268 -0.118879 -0.414904 6 6 0 -0.989227 -1.316361 0.284672 7 1 0 1.815188 -0.782464 1.037555 8 1 0 0.658420 -0.010894 -1.373501 9 1 0 -1.192566 -0.167877 -1.486744 10 1 0 -1.105839 -1.308466 1.353168 11 1 0 -1.219867 -2.238467 -0.218056 12 1 0 1.539230 -1.662479 -0.748423 13 1 0 1.500709 2.145016 -0.443895 14 1 0 1.398855 1.388747 1.212622 15 1 0 -1.626514 1.164057 1.221306 16 1 0 -1.704215 1.940101 -0.427149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5112224 3.5406971 2.2862077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0759391143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.475434425 A.U. after 13 cycles Convg = 0.6508D-08 -V/T = 2.0007 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 0.082579869 0.024829169 0.049168082 2 6 -0.003809652 -0.027704957 0.057736648 3 6 -0.022973757 -0.009743306 -0.021831318 4 6 0.004300113 -0.017274867 -0.032510662 5 6 0.044929578 0.035392221 -0.021057112 6 6 -0.000539459 -0.005743291 0.016415524 7 1 -0.050443991 0.011503651 -0.043582386 8 1 -0.010126677 -0.010838920 0.022874960 9 1 0.006968484 0.002814072 -0.002879285 10 1 -0.002566475 -0.001854217 -0.000871488 11 1 -0.010375177 -0.001335113 0.002543904 12 1 -0.042651339 -0.005806306 -0.044297496 13 1 0.022454162 0.005990763 -0.000579201 14 1 -0.001964212 0.000735044 0.004736592 15 1 -0.009164174 -0.000203650 0.007214950 16 1 -0.006617294 -0.000760293 0.006918287 ------------------------------------------------------------------- Cartesian Forces: Max 0.082579869 RMS 0.025241091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028136634 RMS 0.011000357 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.27285 0.00820 0.01735 0.01867 0.02074 Eigenvalues --- 0.02318 0.03099 0.03944 0.04035 0.05176 Eigenvalues --- 0.05478 0.06273 0.06330 0.06944 0.07119 Eigenvalues --- 0.07683 0.07772 0.07838 0.08119 0.08707 Eigenvalues --- 0.09727 0.10432 0.11638 0.15104 0.15869 Eigenvalues --- 0.15887 0.17330 0.23303 0.28783 0.34185 Eigenvalues --- 0.36018 0.36213 0.36347 0.36770 0.36878 Eigenvalues --- 0.36965 0.37105 0.37149 0.37745 0.38717 Eigenvalues --- 0.40539 0.442901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D41 D9 D6 1 0.58422 -0.41850 -0.23017 -0.22758 -0.22589 D43 A25 D8 D5 R4 1 -0.17089 -0.14760 -0.12266 -0.12097 0.11797 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03918 -0.09951 -0.02594 -0.27285 2 R2 -0.00797 0.00826 -0.00282 0.00820 3 R3 -0.00383 -0.03332 -0.01054 0.01735 4 R4 -0.05411 0.11797 0.02821 0.01867 5 R5 0.00133 -0.05757 -0.01985 0.02074 6 R6 0.42187 -0.41850 0.03296 0.02318 7 R7 0.00115 0.00112 0.02772 0.03099 8 R8 0.00185 -0.00494 0.01784 0.03944 9 R9 -0.05662 0.11751 0.00779 0.04035 10 R10 0.00092 -0.00284 -0.02719 0.05176 11 R11 0.00063 -0.00033 0.00697 0.05478 12 R12 0.03599 -0.11389 0.00252 0.06273 13 R13 0.00168 -0.01000 0.00302 0.06330 14 R14 0.00397 -0.00185 -0.02447 0.06944 15 R15 0.00306 0.00001 -0.00110 0.07119 16 R16 -0.41421 0.58422 0.00797 0.07683 17 R17 -0.19419 -0.03545 0.01056 0.07772 18 R18 -0.20597 -0.00826 0.00716 0.07838 19 A1 -0.14607 0.02670 -0.00901 0.08119 20 A2 -0.15922 0.06480 -0.00210 0.08707 21 A3 0.02054 0.06456 -0.02608 0.09727 22 A4 -0.03471 0.04823 0.01558 0.10432 23 A5 0.03111 -0.06421 0.00095 0.11638 24 A6 0.00299 0.01602 -0.01056 0.15104 25 A7 -0.07525 0.11581 -0.00543 0.15869 26 A8 0.04912 -0.06180 -0.00537 0.15887 27 A9 0.02553 -0.03741 0.00468 0.17330 28 A10 -0.08347 0.04018 0.01917 0.23303 29 A11 0.00912 0.00449 0.03494 0.28783 30 A12 0.00908 0.00856 0.00645 0.34185 31 A13 -0.08764 0.08973 -0.00181 0.36018 32 A14 -0.00662 0.01582 0.00512 0.36213 33 A15 -0.03581 0.06411 -0.00093 0.36347 34 A16 0.02191 -0.03670 -0.00032 0.36770 35 A17 0.03054 -0.03916 0.00014 0.36878 36 A18 0.00760 -0.00316 0.00001 0.36965 37 A19 0.00448 0.02486 0.00043 0.37105 38 A20 0.00170 -0.01511 0.00195 0.37149 39 A21 -0.00629 -0.00796 0.00881 0.37745 40 A22 -0.02399 0.00422 -0.01023 0.38717 41 A23 -0.02748 0.01636 -0.00920 0.40539 42 A24 -0.02409 0.02683 -0.05480 0.44290 43 A25 0.11697 -0.14760 0.000001000.00000 44 A26 -0.03228 0.00454 0.000001000.00000 45 A27 0.07482 -0.07518 0.000001000.00000 46 A28 -0.08202 0.04008 0.000001000.00000 47 A29 -0.04709 0.08070 0.000001000.00000 48 A30 0.07931 -0.05615 0.000001000.00000 49 A31 0.07624 0.01315 0.000001000.00000 50 A32 0.01126 -0.07523 0.000001000.00000 51 A33 0.04971 -0.04431 0.000001000.00000 52 A34 0.04175 -0.06026 0.000001000.00000 53 A35 0.04511 0.01754 0.000001000.00000 54 D1 0.01067 -0.00519 0.000001000.00000 55 D2 0.02173 -0.00578 0.000001000.00000 56 D3 0.10631 -0.10992 0.000001000.00000 57 D4 0.11736 -0.11052 0.000001000.00000 58 D5 0.11553 -0.12097 0.000001000.00000 59 D6 0.24889 -0.22589 0.000001000.00000 60 D7 0.08710 -0.05648 0.000001000.00000 61 D8 0.10460 -0.12266 0.000001000.00000 62 D9 0.23796 -0.22758 0.000001000.00000 63 D10 0.07617 -0.05817 0.000001000.00000 64 D11 0.00058 -0.00115 0.000001000.00000 65 D12 0.00187 -0.01640 0.000001000.00000 66 D13 -0.00680 0.01223 0.000001000.00000 67 D14 0.01923 -0.02018 0.000001000.00000 68 D15 0.02051 -0.03542 0.000001000.00000 69 D16 0.01184 -0.00680 0.000001000.00000 70 D17 -0.01152 0.01644 0.000001000.00000 71 D18 -0.01023 0.00119 0.000001000.00000 72 D19 -0.01890 0.02982 0.000001000.00000 73 D20 0.01537 -0.01692 0.000001000.00000 74 D21 0.01700 -0.03506 0.000001000.00000 75 D22 0.07063 -0.08258 0.000001000.00000 76 D23 0.07226 -0.10072 0.000001000.00000 77 D24 -0.07192 0.10321 0.000001000.00000 78 D25 -0.07029 0.08507 0.000001000.00000 79 D26 0.01382 -0.01794 0.000001000.00000 80 D27 -0.13073 0.07657 0.000001000.00000 81 D28 0.01268 -0.00054 0.000001000.00000 82 D29 -0.13187 0.09397 0.000001000.00000 83 D30 -0.00068 -0.01048 0.000001000.00000 84 D31 0.01037 -0.01108 0.000001000.00000 85 D32 -0.03915 0.01824 0.000001000.00000 86 D33 -0.03453 0.03638 0.000001000.00000 87 D34 -0.03996 0.02478 0.000001000.00000 88 D35 -0.14557 -0.01593 0.000001000.00000 89 D36 -0.14095 0.00221 0.000001000.00000 90 D37 -0.14639 -0.00939 0.000001000.00000 91 D38 0.11325 -0.03257 0.000001000.00000 92 D39 0.11787 -0.01443 0.000001000.00000 93 D40 0.11243 -0.02603 0.000001000.00000 94 D41 0.25006 -0.23017 0.000001000.00000 95 D42 0.08827 -0.06076 0.000001000.00000 96 D43 0.09415 -0.17089 0.000001000.00000 97 D44 -0.06764 -0.00148 0.000001000.00000 98 D45 -0.05724 0.07575 0.000001000.00000 99 D46 -0.05838 0.09315 0.000001000.00000 RFO step: Lambda0=2.444294242D-03 Lambda=-6.86869134D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.03018308 RMS(Int)= 0.00135122 Iteration 2 RMS(Cart)= 0.00095318 RMS(Int)= 0.00093344 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00093344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62048 -0.00386 0.00000 -0.02070 -0.01968 2.60080 R2 1.99850 0.00417 0.00000 0.00396 0.00473 2.00324 R3 1.97931 0.01342 0.00000 0.01366 0.01467 1.99398 R4 2.58806 -0.02251 0.00000 -0.00146 -0.00169 2.58637 R5 2.02824 -0.00148 0.00000 0.00432 0.00432 2.03256 R6 4.83976 0.02814 0.00000 -0.03839 -0.03839 4.80137 R7 2.02708 0.00039 0.00000 -0.00013 -0.00013 2.02695 R8 2.03400 0.00193 0.00000 0.00143 0.00143 2.03543 R9 2.59393 -0.02723 0.00000 -0.00125 -0.00102 2.59291 R10 2.02829 0.00002 0.00000 -0.00035 -0.00035 2.02793 R11 2.02672 -0.00003 0.00000 -0.00022 -0.00022 2.02650 R12 2.66137 -0.01181 0.00000 -0.02056 -0.02042 2.64096 R13 2.02913 -0.00090 0.00000 0.00132 0.00132 2.03045 R14 2.03121 -0.00113 0.00000 -0.00120 -0.00120 2.03001 R15 2.03197 -0.00190 0.00000 -0.00187 -0.00187 2.03010 R16 4.47624 0.00873 0.00000 0.04629 0.04630 4.52254 R17 3.44558 0.02344 0.00000 0.08539 0.08454 3.53012 R18 3.47546 0.02400 0.00000 0.07527 0.07425 3.54971 A1 1.66748 0.01578 0.00000 0.06591 0.06570 1.73318 A2 1.69589 0.01234 0.00000 0.05625 0.05524 1.75113 A3 2.53869 -0.01742 0.00000 -0.03894 -0.04605 2.49264 A4 2.27175 0.00584 0.00000 0.00832 0.00863 2.28038 A5 1.94760 0.00612 0.00000 0.01058 0.01063 1.95823 A6 2.06215 -0.01218 0.00000 -0.01902 -0.01936 2.04280 A7 1.42859 0.00443 0.00000 0.01871 0.01822 1.44681 A8 2.07900 0.00253 0.00000 0.00551 0.00546 2.08446 A9 2.04528 -0.00010 0.00000 0.00084 0.00108 2.04636 A10 1.96367 0.00455 0.00000 0.00489 0.00513 1.96880 A11 1.79311 -0.01436 0.00000 -0.03159 -0.03170 1.76140 A12 2.02695 0.00072 0.00000 -0.00082 -0.00102 2.02593 A13 1.53212 0.01142 0.00000 0.04034 0.04071 1.57283 A14 1.79163 -0.01883 0.00000 -0.04561 -0.04590 1.74573 A15 1.79552 -0.00037 0.00000 -0.00772 -0.00805 1.78747 A16 2.08170 0.00103 0.00000 0.00193 0.00242 2.08412 A17 2.07638 0.00009 0.00000 0.00122 0.00114 2.07752 A18 2.03145 0.00250 0.00000 0.00314 0.00261 2.03406 A19 2.17431 0.00115 0.00000 -0.00704 -0.00719 2.16712 A20 2.06545 -0.00305 0.00000 -0.00101 -0.00113 2.06432 A21 2.03789 0.00074 0.00000 0.00500 0.00485 2.04274 A22 2.05858 0.00127 0.00000 0.00970 0.00961 2.06820 A23 2.04834 -0.00119 0.00000 0.00847 0.00849 2.05683 A24 2.03509 0.00142 0.00000 0.00249 0.00175 2.03685 A25 1.43492 0.01046 0.00000 0.00974 0.00967 1.44458 A26 1.97867 -0.00434 0.00000 -0.01415 -0.01703 1.96164 A27 1.74750 0.01364 0.00000 0.02100 0.01857 1.76607 A28 1.66098 0.01083 0.00000 0.02944 0.03004 1.69101 A29 2.75709 0.00485 0.00000 0.00517 0.00559 2.76268 A30 2.55986 0.00133 0.00000 -0.01045 -0.01069 2.54917 A31 1.16189 -0.00675 0.00000 -0.03260 -0.03258 1.12931 A32 1.40794 0.00765 0.00000 0.02066 0.02053 1.42847 A33 1.66164 0.01464 0.00000 0.01612 0.01634 1.67798 A34 1.73320 -0.01652 0.00000 -0.03867 -0.03873 1.69447 A35 1.81768 -0.00074 0.00000 -0.01424 -0.01451 1.80317 D1 -0.14509 -0.00976 0.00000 -0.00987 -0.00832 -0.15340 D2 3.06109 -0.00499 0.00000 -0.00696 -0.00569 3.05540 D3 -2.72483 -0.00186 0.00000 -0.01509 -0.01633 -2.74116 D4 0.48135 0.00291 0.00000 -0.01217 -0.01370 0.46765 D5 -1.87757 0.02232 0.00000 0.03269 0.03242 -1.84514 D6 2.46339 0.01454 0.00000 0.01659 0.01607 2.47946 D7 -0.12898 0.00836 0.00000 0.00637 0.00577 -0.12320 D8 1.19590 0.01789 0.00000 0.03059 0.03067 1.22657 D9 -0.74632 0.01012 0.00000 0.01450 0.01431 -0.73201 D10 2.94450 0.00394 0.00000 0.00428 0.00402 2.94851 D11 -0.02536 -0.00126 0.00000 -0.00429 -0.00413 -0.02949 D12 2.06077 0.00093 0.00000 0.00344 0.00304 2.06381 D13 -2.10634 -0.00406 0.00000 -0.01460 -0.01453 -2.12086 D14 2.03788 0.00349 0.00000 0.00933 0.00952 2.04740 D15 -2.15918 0.00568 0.00000 0.01707 0.01669 -2.14249 D16 -0.04310 0.00069 0.00000 -0.00097 -0.00088 -0.04398 D17 -2.05266 -0.00266 0.00000 -0.01009 -0.00974 -2.06240 D18 0.03346 -0.00046 0.00000 -0.00235 -0.00257 0.03089 D19 2.14954 -0.00546 0.00000 -0.02040 -0.02014 2.12941 D20 1.47764 -0.01967 0.00000 -0.04178 -0.04175 1.43590 D21 -1.54718 -0.00756 0.00000 -0.01008 -0.01016 -1.55734 D22 -0.32482 -0.00459 0.00000 -0.01237 -0.01239 -0.33721 D23 2.93354 0.00752 0.00000 0.01933 0.01920 2.95274 D24 -2.99910 -0.01370 0.00000 -0.02792 -0.02780 -3.02690 D25 0.25926 -0.00159 0.00000 0.00378 0.00379 0.26305 D26 0.20165 0.01185 0.00000 0.02664 0.02654 0.22820 D27 2.77962 0.01503 0.00000 0.06482 0.06477 2.84439 D28 -3.05503 -0.00031 0.00000 -0.00496 -0.00504 -3.06007 D29 -0.47707 0.00287 0.00000 0.03322 0.03319 -0.44388 D30 1.82522 -0.01534 0.00000 -0.03079 -0.03059 1.79463 D31 -1.25178 -0.01057 0.00000 -0.02787 -0.02797 -1.27975 D32 0.11396 -0.00226 0.00000 -0.00120 -0.00121 0.11275 D33 -1.97101 -0.00383 0.00000 -0.00745 -0.00714 -1.97815 D34 2.20708 0.00131 0.00000 0.00976 0.00963 2.21670 D35 1.73184 0.01999 0.00000 0.07681 0.07600 1.80784 D36 -0.35313 0.01842 0.00000 0.07056 0.07008 -0.28305 D37 -2.45823 0.02356 0.00000 0.08776 0.08685 -2.37139 D38 -1.56053 -0.01500 0.00000 -0.05784 -0.05741 -1.61794 D39 2.63769 -0.01656 0.00000 -0.06409 -0.06334 2.57436 D40 0.53259 -0.01142 0.00000 -0.04688 -0.04657 0.48602 D41 2.37948 0.00937 0.00000 0.01314 0.01367 2.39316 D42 -0.21288 0.00318 0.00000 0.00292 0.00338 -0.20950 D43 1.80757 0.00985 0.00000 0.04978 0.05026 1.85783 D44 -0.78479 0.00367 0.00000 0.03956 0.03996 -0.74483 D45 -1.60341 0.02232 0.00000 0.05995 0.05987 -1.54354 D46 1.42309 0.01015 0.00000 0.02835 0.02828 1.45137 Item Value Threshold Converged? Maximum Force 0.028137 0.000450 NO RMS Force 0.011000 0.000300 NO Maximum Displacement 0.120553 0.001800 NO RMS Displacement 0.030289 0.001200 NO Predicted change in Energy=-2.397353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993137 0.207210 0.199884 2 6 0 -1.139780 0.003441 1.260268 3 6 0 -0.940447 0.737294 2.398217 4 6 0 1.202069 1.411242 1.210378 5 6 0 0.878210 0.594210 0.156691 6 6 0 0.009366 0.953848 -0.877173 7 1 0 -2.564427 1.009753 0.591415 8 1 0 -0.502194 -0.849774 1.110637 9 1 0 1.203450 -0.429381 0.187591 10 1 0 -0.270304 1.986333 -0.975845 11 1 0 0.036086 0.372525 -1.780189 12 1 0 -2.070988 -0.777084 -0.172251 13 1 0 -0.759615 0.231487 3.326634 14 1 0 -1.443300 1.687343 2.466737 15 1 0 1.043474 2.469160 1.125060 16 1 0 1.958322 1.094242 1.901456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376283 0.000000 3 C 2.494357 1.368649 0.000000 4 C 3.560918 2.732884 2.540776 0.000000 5 C 2.897632 2.374695 2.890057 1.372109 0.000000 6 C 2.393228 2.606236 3.417194 2.447370 1.397534 7 H 1.060068 1.868060 2.444602 3.838073 3.494769 8 H 2.041960 1.075584 2.090146 2.833135 2.213734 9 H 3.259382 2.613178 3.293067 2.105704 1.074465 10 H 2.741491 3.112564 3.659711 2.697812 2.130664 11 H 2.840029 3.280742 4.306478 3.373714 2.123634 12 H 1.055167 1.878424 3.190417 4.172929 3.269008 13 H 3.361360 2.113386 1.072614 3.117461 3.586444 14 H 2.762560 2.093614 1.077102 2.941539 3.452631 15 H 3.897868 3.296157 2.925103 1.073136 2.116716 16 H 4.392745 3.346522 2.962608 1.072378 2.112080 6 7 8 9 10 6 C 0.000000 7 H 2.963830 0.000000 8 H 2.732422 2.824932 0.000000 9 H 2.114919 4.053527 1.984431 0.000000 10 H 1.074233 2.944998 3.528553 3.059609 0.000000 11 H 1.074285 3.576763 3.184437 2.424448 1.828994 12 H 2.796589 2.004857 2.027856 3.312450 3.394804 13 H 4.334181 3.368156 2.479120 3.760846 4.672284 14 H 3.718869 2.287551 3.026822 4.084154 3.649204 15 H 2.715600 3.928307 3.661232 3.050571 2.524468 16 H 3.396898 4.709417 3.233996 2.414248 3.747194 11 12 13 14 15 11 H 0.000000 12 H 2.889087 0.000000 13 H 5.170365 3.870285 0.000000 14 H 4.685479 3.664921 1.823833 0.000000 15 H 3.721717 4.681985 3.620115 2.931788 0.000000 16 H 4.215493 4.902801 3.187892 3.498906 1.824866 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 1.364036 -1.168731 0.152502 2 6 0 1.094236 0.066590 -0.390955 3 6 0 1.173010 1.318296 0.156976 4 6 0 -1.360244 1.124238 0.179630 5 6 0 -1.273741 -0.110652 -0.412188 6 6 0 -1.022241 -1.297540 0.281461 7 1 0 1.801930 -0.861419 1.067681 8 1 0 0.708387 -0.005489 -1.392357 9 1 0 -1.267715 -0.161448 -1.485435 10 1 0 -1.097593 -1.290787 1.353026 11 1 0 -1.247000 -2.224702 -0.212444 12 1 0 1.551970 -1.724399 -0.724591 13 1 0 1.521990 2.135562 -0.443681 14 1 0 1.382178 1.382680 1.211610 15 1 0 -1.543259 1.191223 1.234922 16 1 0 -1.661222 1.965580 -0.413287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5116823 3.5003388 2.2706265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5442150822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.499464744 A.U. after 13 cycles Convg = 0.5461D-08 -V/T = 2.0009 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 0.068760213 0.017142111 0.045551159 2 6 -0.002254017 -0.031333325 0.049539878 3 6 -0.017047241 -0.000332690 -0.020107932 4 6 0.001603225 -0.013866434 -0.021606703 5 6 0.033655301 0.027625553 -0.018114816 6 6 0.000813121 -0.004685765 0.011814452 7 1 -0.040992071 0.008198175 -0.040978968 8 1 -0.008656570 -0.008961155 0.018403129 9 1 0.005379849 0.002256819 -0.002267382 10 1 -0.002212520 -0.001471208 -0.000892429 11 1 -0.009776939 -0.001420631 0.002131168 12 1 -0.035514164 0.003106110 -0.039178425 13 1 0.021465248 0.004800775 -0.001320516 14 1 -0.002072576 -0.000075382 0.004894342 15 1 -0.007544430 -0.000633413 0.006184512 16 1 -0.005606428 -0.000349540 0.005948533 ------------------------------------------------------------------- Cartesian Forces: Max 0.068760213 RMS 0.021327223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019913059 RMS 0.008714736 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.27067 0.00801 0.01576 0.01775 0.02026 Eigenvalues --- 0.02239 0.03091 0.03973 0.04122 0.05170 Eigenvalues --- 0.05527 0.06146 0.06271 0.07098 0.07210 Eigenvalues --- 0.07641 0.07764 0.07860 0.08194 0.08638 Eigenvalues --- 0.09550 0.10314 0.11805 0.15316 0.15805 Eigenvalues --- 0.15954 0.17425 0.22808 0.28585 0.34458 Eigenvalues --- 0.35992 0.36018 0.36347 0.36770 0.36878 Eigenvalues --- 0.36965 0.37105 0.37149 0.37759 0.38699 Eigenvalues --- 0.40567 0.441191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D41 D6 D9 1 0.58312 -0.41384 -0.23155 -0.23155 -0.23112 D43 A25 D5 D8 R4 1 -0.17538 -0.14998 -0.12521 -0.12478 0.11703 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03297 -0.09534 -0.02236 -0.27067 2 R2 -0.01279 0.00904 -0.00411 0.00801 3 R3 -0.00776 -0.03300 0.04042 0.01576 4 R4 -0.05520 0.11703 0.01269 0.01775 5 R5 0.00128 -0.05846 0.01211 0.02026 6 R6 0.42750 -0.41384 0.01686 0.02239 7 R7 0.00120 0.00117 0.02217 0.03091 8 R8 0.00201 -0.00505 0.01342 0.03973 9 R9 -0.05888 0.11665 0.00757 0.04122 10 R10 0.00094 -0.00280 -0.01716 0.05170 11 R11 0.00064 -0.00031 0.01429 0.05527 12 R12 0.03383 -0.11149 0.00140 0.06146 13 R13 0.00168 -0.01029 0.00237 0.06271 14 R14 0.00392 -0.00177 -0.01916 0.07098 15 R15 0.00295 0.00014 0.00221 0.07210 16 R16 -0.41483 0.58312 0.00267 0.07641 17 R17 -0.18550 -0.05011 -0.00101 0.07764 18 R18 -0.19975 -0.02084 0.00937 0.07860 19 A1 -0.14009 0.01557 0.01098 0.08194 20 A2 -0.15435 0.05670 -0.00039 0.08638 21 A3 0.05713 0.05896 -0.02208 0.09550 22 A4 -0.03702 0.04996 0.01033 0.10314 23 A5 0.03280 -0.06642 0.00369 0.11805 24 A6 0.00347 0.01662 -0.00819 0.15316 25 A7 -0.07332 0.11227 0.00149 0.15805 26 A8 0.05130 -0.06357 -0.00376 0.15954 27 A9 0.02394 -0.03601 0.00372 0.17425 28 A10 -0.08630 0.04316 0.01361 0.22808 29 A11 0.00906 0.00660 0.02430 0.28585 30 A12 0.00725 0.00997 0.00268 0.34458 31 A13 -0.08716 0.08431 0.00381 0.35992 32 A14 -0.00885 0.02179 -0.00081 0.36018 33 A15 -0.03570 0.06666 -0.00063 0.36347 34 A16 0.02109 -0.03630 -0.00022 0.36770 35 A17 0.03157 -0.04029 0.00010 0.36878 36 A18 0.00608 -0.00091 0.00002 0.36965 37 A19 0.00280 0.02819 0.00027 0.37105 38 A20 0.00233 -0.01600 0.00125 0.37149 39 A21 -0.00551 -0.00939 0.00528 0.37759 40 A22 -0.02264 0.00194 -0.00723 0.38699 41 A23 -0.02617 0.01391 -0.00549 0.40567 42 A24 -0.02116 0.02573 -0.03657 0.44119 43 A25 0.12022 -0.14998 0.000001000.00000 44 A26 -0.02949 0.01139 0.000001000.00000 45 A27 0.08032 -0.07385 0.000001000.00000 46 A28 -0.08329 0.03872 0.000001000.00000 47 A29 -0.04745 0.08105 0.000001000.00000 48 A30 0.08002 -0.05533 0.000001000.00000 49 A31 0.07462 0.01763 0.000001000.00000 50 A32 0.01256 -0.07804 0.000001000.00000 51 A33 0.05034 -0.04571 0.000001000.00000 52 A34 0.04049 -0.05602 0.000001000.00000 53 A35 0.04497 0.01997 0.000001000.00000 54 D1 0.00025 0.00321 0.000001000.00000 55 D2 0.01381 0.00040 0.000001000.00000 56 D3 0.11188 -0.11047 0.000001000.00000 57 D4 0.12545 -0.11328 0.000001000.00000 58 D5 0.11915 -0.12521 0.000001000.00000 59 D6 0.25462 -0.23155 0.000001000.00000 60 D7 0.09141 -0.05971 0.000001000.00000 61 D8 0.10586 -0.12478 0.000001000.00000 62 D9 0.24133 -0.23112 0.000001000.00000 63 D10 0.07812 -0.05928 0.000001000.00000 64 D11 -0.00021 0.00008 0.000001000.00000 65 D12 0.00252 -0.01741 0.000001000.00000 66 D13 -0.00598 0.01160 0.000001000.00000 67 D14 0.01764 -0.01900 0.000001000.00000 68 D15 0.02037 -0.03648 0.000001000.00000 69 D16 0.01187 -0.00748 0.000001000.00000 70 D17 -0.01298 0.01985 0.000001000.00000 71 D18 -0.01024 0.00236 0.000001000.00000 72 D19 -0.01874 0.03137 0.000001000.00000 73 D20 0.01225 -0.01270 0.000001000.00000 74 D21 0.01574 -0.03462 0.000001000.00000 75 D22 0.07018 -0.08213 0.000001000.00000 76 D23 0.07366 -0.10405 0.000001000.00000 77 D24 -0.07434 0.10669 0.000001000.00000 78 D25 -0.07085 0.08477 0.000001000.00000 79 D26 0.01602 -0.02142 0.000001000.00000 80 D27 -0.12969 0.06917 0.000001000.00000 81 D28 0.01318 -0.00031 0.000001000.00000 82 D29 -0.13254 0.09027 0.000001000.00000 83 D30 -0.00454 -0.00522 0.000001000.00000 84 D31 0.00903 -0.00803 0.000001000.00000 85 D32 -0.03906 0.01724 0.000001000.00000 86 D33 -0.03403 0.03555 0.000001000.00000 87 D34 -0.03790 0.02182 0.000001000.00000 88 D35 -0.14068 -0.02665 0.000001000.00000 89 D36 -0.13566 -0.00834 0.000001000.00000 90 D37 -0.13952 -0.02207 0.000001000.00000 91 D38 0.10513 -0.02098 0.000001000.00000 92 D39 0.11015 -0.00267 0.000001000.00000 93 D40 0.10629 -0.01639 0.000001000.00000 94 D41 0.24965 -0.23155 0.000001000.00000 95 D42 0.08644 -0.05971 0.000001000.00000 96 D43 0.09297 -0.17538 0.000001000.00000 97 D44 -0.07024 -0.00354 0.000001000.00000 98 D45 -0.05491 0.06941 0.000001000.00000 99 D46 -0.05776 0.09052 0.000001000.00000 RFO step: Lambda0=1.834645963D-03 Lambda=-5.71303485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.03075329 RMS(Int)= 0.00113026 Iteration 2 RMS(Cart)= 0.00086819 RMS(Int)= 0.00073365 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00073365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60080 -0.00277 0.00000 -0.01807 -0.01713 2.58367 R2 2.00324 0.00277 0.00000 0.00279 0.00348 2.00672 R3 1.99398 0.00960 0.00000 0.01027 0.01110 2.00508 R4 2.58637 -0.01467 0.00000 0.00393 0.00371 2.59008 R5 2.03256 -0.00058 0.00000 0.00359 0.00359 2.03615 R6 4.80137 0.01746 0.00000 -0.06176 -0.06177 4.73960 R7 2.02695 0.00021 0.00000 -0.00031 -0.00031 2.02663 R8 2.03543 0.00121 0.00000 0.00057 0.00057 2.03599 R9 2.59291 -0.01740 0.00000 0.00586 0.00609 2.59900 R10 2.02793 0.00000 0.00000 -0.00041 -0.00041 2.02752 R11 2.02650 -0.00002 0.00000 -0.00017 -0.00017 2.02633 R12 2.64096 -0.00819 0.00000 -0.01839 -0.01826 2.62269 R13 2.03045 -0.00059 0.00000 0.00087 0.00087 2.03132 R14 2.03001 -0.00076 0.00000 -0.00090 -0.00090 2.02911 R15 2.03010 -0.00127 0.00000 -0.00127 -0.00127 2.02883 R16 4.52254 0.00609 0.00000 0.04849 0.04851 4.57105 R17 3.53012 0.01991 0.00000 0.08000 0.07927 3.60939 R18 3.54971 0.01902 0.00000 0.06543 0.06454 3.61425 A1 1.73318 0.01394 0.00000 0.06389 0.06380 1.79698 A2 1.75113 0.01021 0.00000 0.05105 0.05016 1.80129 A3 2.49264 -0.01666 0.00000 -0.04876 -0.05428 2.43835 A4 2.28038 0.00394 0.00000 0.00476 0.00498 2.28536 A5 1.95823 0.00504 0.00000 0.01038 0.01042 1.96865 A6 2.04280 -0.00914 0.00000 -0.01523 -0.01548 2.02732 A7 1.44681 0.00370 0.00000 0.02185 0.02143 1.46824 A8 2.08446 0.00207 0.00000 0.00398 0.00399 2.08845 A9 2.04636 0.00029 0.00000 0.00266 0.00293 2.04929 A10 1.96880 0.00263 0.00000 -0.00195 -0.00179 1.96701 A11 1.76140 -0.01146 0.00000 -0.03064 -0.03073 1.73067 A12 2.02593 0.00051 0.00000 0.00016 -0.00016 2.02578 A13 1.57283 0.00962 0.00000 0.04165 0.04200 1.61483 A14 1.74573 -0.01535 0.00000 -0.04430 -0.04458 1.70114 A15 1.78747 -0.00109 0.00000 -0.00906 -0.00940 1.77807 A16 2.08412 0.00113 0.00000 0.00120 0.00168 2.08581 A17 2.07752 0.00034 0.00000 0.00230 0.00224 2.07976 A18 2.03406 0.00155 0.00000 0.00175 0.00123 2.03528 A19 2.16712 0.00014 0.00000 -0.00720 -0.00741 2.15972 A20 2.06432 -0.00218 0.00000 -0.00181 -0.00187 2.06245 A21 2.04274 0.00084 0.00000 0.00530 0.00519 2.04793 A22 2.06820 0.00142 0.00000 0.00885 0.00868 2.07687 A23 2.05683 -0.00019 0.00000 0.01046 0.01048 2.06730 A24 2.03685 0.00060 0.00000 0.00077 0.00003 2.03688 A25 1.44458 0.00795 0.00000 0.00737 0.00740 1.45199 A26 1.96164 -0.00557 0.00000 -0.02380 -0.02584 1.93579 A27 1.76607 0.01014 0.00000 0.01883 0.01702 1.78309 A28 1.69101 0.00875 0.00000 0.02643 0.02692 1.71793 A29 2.76268 0.00295 0.00000 0.00289 0.00298 2.76566 A30 2.54917 0.00038 0.00000 -0.01118 -0.01141 2.53776 A31 1.12931 -0.00659 0.00000 -0.03226 -0.03235 1.09696 A32 1.42847 0.00671 0.00000 0.01991 0.01987 1.44835 A33 1.67798 0.01074 0.00000 0.01339 0.01360 1.69158 A34 1.69447 -0.01304 0.00000 -0.03847 -0.03848 1.65598 A35 1.80317 -0.00131 0.00000 -0.01396 -0.01422 1.78895 D1 -0.15340 -0.00658 0.00000 -0.00584 -0.00479 -0.15820 D2 3.05540 -0.00335 0.00000 -0.00365 -0.00274 3.05266 D3 -2.74116 -0.00158 0.00000 -0.01816 -0.01910 -2.76026 D4 0.46765 0.00166 0.00000 -0.01596 -0.01705 0.45060 D5 -1.84514 0.01718 0.00000 0.03234 0.03222 -1.81293 D6 2.47946 0.01189 0.00000 0.02200 0.02170 2.50116 D7 -0.12320 0.00612 0.00000 0.00869 0.00832 -0.11489 D8 1.22657 0.01428 0.00000 0.03090 0.03095 1.25752 D9 -0.73201 0.00899 0.00000 0.02056 0.02043 -0.71158 D10 2.94851 0.00323 0.00000 0.00725 0.00705 2.95556 D11 -0.02949 -0.00085 0.00000 -0.00179 -0.00160 -0.03109 D12 2.06381 0.00068 0.00000 0.00337 0.00299 2.06679 D13 -2.12086 -0.00351 0.00000 -0.01361 -0.01351 -2.13437 D14 2.04740 0.00317 0.00000 0.01136 0.01150 2.05890 D15 -2.14249 0.00470 0.00000 0.01652 0.01608 -2.12641 D16 -0.04398 0.00051 0.00000 -0.00046 -0.00041 -0.04439 D17 -2.06240 -0.00221 0.00000 -0.00917 -0.00877 -2.07118 D18 0.03089 -0.00068 0.00000 -0.00401 -0.00419 0.02670 D19 2.12941 -0.00487 0.00000 -0.02100 -0.02068 2.10872 D20 1.43590 -0.01546 0.00000 -0.04001 -0.04002 1.39588 D21 -1.55734 -0.00563 0.00000 -0.01015 -0.01029 -1.56762 D22 -0.33721 -0.00341 0.00000 -0.01301 -0.01303 -0.35025 D23 2.95274 0.00641 0.00000 0.01684 0.01670 2.96944 D24 -3.02690 -0.01115 0.00000 -0.02624 -0.02610 -3.05300 D25 0.26305 -0.00133 0.00000 0.00361 0.00364 0.26669 D26 0.22820 0.00935 0.00000 0.02500 0.02489 0.25309 D27 2.84439 0.01317 0.00000 0.06523 0.06517 2.90956 D28 -3.06007 -0.00059 0.00000 -0.00506 -0.00515 -3.06523 D29 -0.44388 0.00323 0.00000 0.03517 0.03513 -0.40876 D30 1.79463 -0.01224 0.00000 -0.03366 -0.03361 1.76101 D31 -1.27975 -0.00901 0.00000 -0.03147 -0.03156 -1.31131 D32 0.11275 -0.00193 0.00000 -0.00391 -0.00391 0.10884 D33 -1.97815 -0.00304 0.00000 -0.00823 -0.00793 -1.98608 D34 2.21670 0.00116 0.00000 0.00803 0.00792 2.22463 D35 1.80784 0.01679 0.00000 0.07013 0.06924 1.87708 D36 -0.28305 0.01568 0.00000 0.06581 0.06522 -0.21783 D37 -2.37139 0.01987 0.00000 0.08207 0.08107 -2.29032 D38 -1.61794 -0.01283 0.00000 -0.05569 -0.05523 -1.67316 D39 2.57436 -0.01394 0.00000 -0.06001 -0.05925 2.51511 D40 0.48602 -0.00974 0.00000 -0.04375 -0.04340 0.44262 D41 2.39316 0.00868 0.00000 0.02120 0.02160 2.41476 D42 -0.20950 0.00291 0.00000 0.00790 0.00822 -0.20128 D43 1.85783 0.01098 0.00000 0.06371 0.06399 1.92182 D44 -0.74483 0.00522 0.00000 0.05040 0.05060 -0.69423 D45 -1.54354 0.01796 0.00000 0.05992 0.05981 -1.48373 D46 1.45137 0.00801 0.00000 0.02987 0.02977 1.48114 Item Value Threshold Converged? Maximum Force 0.019913 0.000450 NO RMS Force 0.008715 0.000300 NO Maximum Displacement 0.113721 0.001800 NO RMS Displacement 0.030832 0.001200 NO Predicted change in Energy=-1.957648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992940 0.202851 0.216040 2 6 0 -1.149953 -0.007032 1.271791 3 6 0 -0.920008 0.737535 2.399321 4 6 0 1.188140 1.405578 1.216126 5 6 0 0.909016 0.600987 0.136191 6 6 0 0.029920 0.950979 -0.879131 7 1 0 -2.577199 1.028925 0.538376 8 1 0 -0.532946 -0.881352 1.145935 9 1 0 1.263629 -0.413604 0.154187 10 1 0 -0.285542 1.973759 -0.964923 11 1 0 0.033882 0.369956 -1.781926 12 1 0 -2.120273 -0.769336 -0.189482 13 1 0 -0.732129 0.243392 3.332418 14 1 0 -1.394798 1.702656 2.461856 15 1 0 0.987407 2.457893 1.157004 16 1 0 1.940579 1.098662 1.915728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367219 0.000000 3 C 2.490740 1.370612 0.000000 4 C 3.544855 2.732261 2.508091 0.000000 5 C 2.930229 2.428710 2.913028 1.375332 0.000000 6 C 2.418896 2.633696 3.419966 2.436850 1.387870 7 H 1.061912 1.910010 2.508846 3.844345 3.535333 8 H 2.042494 1.077484 2.083647 2.863060 2.301340 9 H 3.314979 2.690672 3.336767 2.107804 1.074927 10 H 2.728735 3.110246 3.639908 2.692869 2.126952 11 H 2.850930 3.296782 4.304398 3.375372 2.120945 12 H 1.061042 1.912576 3.226949 4.201379 3.340725 13 H 3.362008 2.117420 1.072449 3.084931 3.610692 14 H 2.766022 2.097436 1.077402 2.882996 3.453976 15 H 3.853971 3.264558 2.853281 1.072919 2.120449 16 H 4.377669 3.344937 2.923564 1.072289 2.116259 6 7 8 9 10 6 C 0.000000 7 H 2.968580 0.000000 8 H 2.788395 2.863085 0.000000 9 H 2.109946 4.120734 2.104764 0.000000 10 H 1.073757 2.899018 3.559295 3.058078 0.000000 11 H 1.073612 3.554685 3.234105 2.423794 1.828034 12 H 2.838737 1.993064 2.077376 3.419860 3.390002 13 H 4.338034 3.439188 2.466866 3.809966 4.654110 14 H 3.709047 2.356217 3.025150 4.107447 3.612029 15 H 2.708028 3.889867 3.669080 3.054085 2.521380 16 H 3.388755 4.723587 3.260577 2.418313 3.744270 11 12 13 14 15 11 H 0.000000 12 H 2.911056 0.000000 13 H 5.172939 3.918717 0.000000 14 H 4.671926 3.696844 1.823859 0.000000 15 H 3.729074 4.678216 3.548696 2.819205 0.000000 16 H 4.223641 4.940834 3.143543 3.433337 1.825297 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 1.363275 -1.171403 0.149566 2 6 0 1.114233 0.057051 -0.396481 3 6 0 1.172798 1.312042 0.151373 4 6 0 -1.328807 1.134584 0.182939 5 6 0 -1.308919 -0.106686 -0.408999 6 6 0 -1.049564 -1.284344 0.278054 7 1 0 1.782386 -0.931136 1.095227 8 1 0 0.759579 -0.001729 -1.412226 9 1 0 -1.338237 -0.157569 -1.482321 10 1 0 -1.084241 -1.279294 1.351239 11 1 0 -1.264666 -2.217548 -0.207232 12 1 0 1.570577 -1.775719 -0.697570 13 1 0 1.521939 2.134351 -0.441970 14 1 0 1.353117 1.382742 1.211223 15 1 0 -1.460685 1.211559 1.244936 16 1 0 -1.617862 1.986882 -0.400019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5055578 3.4739259 2.2590310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1004968994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.519078671 A.U. after 13 cycles Convg = 0.3263D-08 -V/T = 2.0011 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 0.055019404 0.010814699 0.041773761 2 6 -0.003313459 -0.033289106 0.042951066 3 6 -0.009484295 0.007172836 -0.020144778 4 6 -0.002643972 -0.012144596 -0.012079272 5 6 0.024684058 0.022181522 -0.015653158 6 6 0.003643340 -0.003461268 0.008064160 7 1 -0.032585973 0.005590541 -0.037012716 8 1 -0.007772651 -0.007145194 0.014785616 9 1 0.004470306 0.001988300 -0.001969025 10 1 -0.002049602 -0.001210405 -0.000733558 11 1 -0.008946416 -0.001566912 0.002006017 12 1 -0.028333413 0.009026394 -0.034526620 13 1 0.019941403 0.003646001 -0.001946051 14 1 -0.002450497 -0.000774753 0.004886906 15 1 -0.005725308 -0.000812597 0.004862562 16 1 -0.004452927 -0.000015462 0.004735091 ------------------------------------------------------------------- Cartesian Forces: Max 0.055019404 RMS 0.018069239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016584096 RMS 0.006989712 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.26921 0.00784 0.01245 0.01769 0.02014 Eigenvalues --- 0.02205 0.03121 0.04015 0.04209 0.05094 Eigenvalues --- 0.05633 0.06004 0.06231 0.07148 0.07268 Eigenvalues --- 0.07648 0.07743 0.07930 0.08308 0.08595 Eigenvalues --- 0.09388 0.10190 0.12028 0.15500 0.15729 Eigenvalues --- 0.16134 0.17553 0.22397 0.28520 0.34367 Eigenvalues --- 0.36018 0.36108 0.36347 0.36770 0.36878 Eigenvalues --- 0.36965 0.37105 0.37150 0.37778 0.38684 Eigenvalues --- 0.40590 0.440491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D9 D41 1 0.58389 -0.41319 -0.23456 -0.23213 -0.23133 D43 A25 D5 D8 R9 1 -0.17370 -0.15097 -0.12615 -0.12372 0.11648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02626 -0.09257 -0.01542 -0.26921 2 R2 -0.01754 0.01018 -0.00631 0.00784 3 R3 -0.01057 -0.03174 0.04155 0.01245 4 R4 -0.05640 0.11640 0.00419 0.01769 5 R5 0.00136 -0.05872 0.00717 0.02014 6 R6 0.43322 -0.41319 0.00891 0.02205 7 R7 0.00125 0.00119 -0.01808 0.03121 8 R8 0.00220 -0.00510 0.01050 0.04015 9 R9 -0.06134 0.11648 0.00709 0.04209 10 R10 0.00095 -0.00277 0.01047 0.05094 11 R11 0.00065 -0.00031 0.01439 0.05633 12 R12 0.03130 -0.11048 0.00057 0.06004 13 R13 0.00173 -0.01039 0.00334 0.06231 14 R14 0.00385 -0.00174 -0.01466 0.07148 15 R15 0.00280 0.00016 -0.00240 0.07268 16 R16 -0.41570 0.58389 -0.00213 0.07648 17 R17 -0.17558 -0.05640 -0.00005 0.07743 18 R18 -0.19285 -0.02610 -0.00525 0.07930 19 A1 -0.13222 0.01008 0.01070 0.08308 20 A2 -0.14860 0.05346 0.00306 0.08595 21 A3 0.08585 0.05039 -0.01815 0.09388 22 A4 -0.03893 0.05185 0.00729 0.10190 23 A5 0.03511 -0.06758 0.00439 0.12028 24 A6 0.00295 0.01601 0.00629 0.15500 25 A7 -0.07097 0.10982 0.00138 0.15729 26 A8 0.05355 -0.06411 -0.00083 0.16134 27 A9 0.02247 -0.03444 0.00269 0.17553 28 A10 -0.08916 0.04623 0.00952 0.22397 29 A11 0.00771 0.00606 0.01686 0.28520 30 A12 0.00515 0.01147 0.00077 0.34367 31 A13 -0.08577 0.08218 -0.00083 0.36018 32 A14 -0.01239 0.02368 0.00226 0.36108 33 A15 -0.03594 0.06799 -0.00041 0.36347 34 A16 0.02070 -0.03572 -0.00016 0.36770 35 A17 0.03269 -0.04109 0.00009 0.36878 36 A18 0.00458 0.00146 0.00001 0.36965 37 A19 0.00119 0.03045 0.00018 0.37105 38 A20 0.00277 -0.01669 0.00077 0.37150 39 A21 -0.00480 -0.01022 0.00327 0.37778 40 A22 -0.02078 0.00051 -0.00498 0.38684 41 A23 -0.02471 0.01246 -0.00318 0.40590 42 A24 -0.01832 0.02472 -0.02476 0.44049 43 A25 0.12371 -0.15097 0.000001000.00000 44 A26 -0.03131 0.01770 0.000001000.00000 45 A27 0.08307 -0.06883 0.000001000.00000 46 A28 -0.08333 0.03926 0.000001000.00000 47 A29 -0.04592 0.08032 0.000001000.00000 48 A30 0.08050 -0.05523 0.000001000.00000 49 A31 0.07301 0.01868 0.000001000.00000 50 A32 0.01393 -0.07843 0.000001000.00000 51 A33 0.05181 -0.04608 0.000001000.00000 52 A34 0.03820 -0.05498 0.000001000.00000 53 A35 0.04431 0.02095 0.000001000.00000 54 D1 -0.00703 0.00982 0.000001000.00000 55 D2 0.00839 0.00493 0.000001000.00000 56 D3 0.11508 -0.11042 0.000001000.00000 57 D4 0.13050 -0.11530 0.000001000.00000 58 D5 0.12332 -0.12615 0.000001000.00000 59 D6 0.26048 -0.23456 0.000001000.00000 60 D7 0.09500 -0.06205 0.000001000.00000 61 D8 0.10844 -0.12372 0.000001000.00000 62 D9 0.24559 -0.23213 0.000001000.00000 63 D10 0.08011 -0.05962 0.000001000.00000 64 D11 -0.00127 0.00101 0.000001000.00000 65 D12 0.00300 -0.01772 0.000001000.00000 66 D13 -0.00571 0.00951 0.000001000.00000 67 D14 0.01637 -0.01689 0.000001000.00000 68 D15 0.02063 -0.03562 0.000001000.00000 69 D16 0.01193 -0.00839 0.000001000.00000 70 D17 -0.01465 0.02199 0.000001000.00000 71 D18 -0.01038 0.00326 0.000001000.00000 72 D19 -0.01909 0.03049 0.000001000.00000 73 D20 0.00832 -0.01237 0.000001000.00000 74 D21 0.01442 -0.03488 0.000001000.00000 75 D22 0.06963 -0.08249 0.000001000.00000 76 D23 0.07574 -0.10501 0.000001000.00000 77 D24 -0.07762 0.10703 0.000001000.00000 78 D25 -0.07151 0.08452 0.000001000.00000 79 D26 0.01896 -0.02242 0.000001000.00000 80 D27 -0.12742 0.06791 0.000001000.00000 81 D28 0.01361 -0.00074 0.000001000.00000 82 D29 -0.13277 0.08960 0.000001000.00000 83 D30 -0.00852 -0.00285 0.000001000.00000 84 D31 0.00690 -0.00774 0.000001000.00000 85 D32 -0.03891 0.01575 0.000001000.00000 86 D33 -0.03368 0.03343 0.000001000.00000 87 D34 -0.03564 0.01943 0.000001000.00000 88 D35 -0.13391 -0.02948 0.000001000.00000 89 D36 -0.12867 -0.01180 0.000001000.00000 90 D37 -0.13064 -0.02580 0.000001000.00000 91 D38 0.09571 -0.01489 0.000001000.00000 92 D39 0.10095 0.00279 0.000001000.00000 93 D40 0.09899 -0.01121 0.000001000.00000 94 D41 0.25164 -0.23133 0.000001000.00000 95 D42 0.08616 -0.05882 0.000001000.00000 96 D43 0.09454 -0.17370 0.000001000.00000 97 D44 -0.07094 -0.00119 0.000001000.00000 98 D45 -0.05117 0.06827 0.000001000.00000 99 D46 -0.05652 0.08996 0.000001000.00000 RFO step: Lambda0=8.808035732D-04 Lambda=-4.87209938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.03098168 RMS(Int)= 0.00096348 Iteration 2 RMS(Cart)= 0.00079060 RMS(Int)= 0.00054305 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00054305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58367 -0.00237 0.00000 -0.01498 -0.01413 2.56954 R2 2.00672 0.00190 0.00000 0.00216 0.00275 2.00947 R3 2.00508 0.00677 0.00000 0.00788 0.00848 2.01356 R4 2.59008 -0.00923 0.00000 0.00603 0.00585 2.59594 R5 2.03615 -0.00038 0.00000 0.00291 0.00291 2.03906 R6 4.73960 0.00827 0.00000 -0.07994 -0.07996 4.65965 R7 2.02663 0.00012 0.00000 -0.00037 -0.00037 2.02626 R8 2.03599 0.00067 0.00000 -0.00015 -0.00015 2.03585 R9 2.59900 -0.01079 0.00000 0.00825 0.00843 2.60743 R10 2.02752 0.00001 0.00000 -0.00032 -0.00032 2.02720 R11 2.02633 -0.00003 0.00000 -0.00021 -0.00021 2.02613 R12 2.62269 -0.00636 0.00000 -0.01664 -0.01656 2.60613 R13 2.03132 -0.00043 0.00000 0.00052 0.00052 2.03184 R14 2.02911 -0.00049 0.00000 -0.00060 -0.00060 2.02850 R15 2.02883 -0.00087 0.00000 -0.00097 -0.00097 2.02787 R16 4.57105 0.00566 0.00000 0.04271 0.04274 4.61379 R17 3.60939 0.01658 0.00000 0.07382 0.07322 3.68262 R18 3.61425 0.01480 0.00000 0.05643 0.05572 3.66996 A1 1.79698 0.01230 0.00000 0.06062 0.06061 1.85759 A2 1.80129 0.00855 0.00000 0.04541 0.04468 1.84598 A3 2.43835 -0.01533 0.00000 -0.05598 -0.05992 2.37843 A4 2.28536 0.00249 0.00000 0.00027 0.00036 2.28572 A5 1.96865 0.00406 0.00000 0.01101 0.01106 1.97971 A6 2.02732 -0.00666 0.00000 -0.01144 -0.01158 2.01574 A7 1.46824 0.00369 0.00000 0.02492 0.02468 1.49292 A8 2.08845 0.00149 0.00000 0.00294 0.00302 2.09146 A9 2.04929 0.00048 0.00000 0.00429 0.00456 2.05384 A10 1.96701 0.00104 0.00000 -0.01006 -0.01005 1.95696 A11 1.73067 -0.00920 0.00000 -0.02924 -0.02936 1.70131 A12 2.02578 0.00044 0.00000 0.00118 0.00075 2.02652 A13 1.61483 0.00822 0.00000 0.04032 0.04061 1.65544 A14 1.70114 -0.01229 0.00000 -0.04011 -0.04034 1.66080 A15 1.77807 -0.00125 0.00000 -0.00969 -0.01000 1.76807 A16 2.08581 0.00097 0.00000 0.00038 0.00081 2.08661 A17 2.07976 0.00042 0.00000 0.00308 0.00304 2.08280 A18 2.03528 0.00084 0.00000 0.00037 -0.00008 2.03521 A19 2.15972 -0.00049 0.00000 -0.00786 -0.00809 2.15163 A20 2.06245 -0.00158 0.00000 -0.00209 -0.00212 2.06033 A21 2.04793 0.00088 0.00000 0.00578 0.00570 2.05362 A22 2.07687 0.00130 0.00000 0.00751 0.00731 2.08418 A23 2.06730 0.00045 0.00000 0.01105 0.01106 2.07836 A24 2.03688 0.00013 0.00000 -0.00073 -0.00138 2.03550 A25 1.45199 0.00553 0.00000 0.00659 0.00671 1.45870 A26 1.93579 -0.00615 0.00000 -0.03119 -0.03252 1.90327 A27 1.78309 0.00778 0.00000 0.01992 0.01853 1.80162 A28 1.71793 0.00692 0.00000 0.02192 0.02227 1.74020 A29 2.76566 0.00164 0.00000 -0.00076 -0.00100 2.76466 A30 2.53776 -0.00026 0.00000 -0.01042 -0.01063 2.52713 A31 1.09696 -0.00610 0.00000 -0.03152 -0.03170 1.06527 A32 1.44835 0.00568 0.00000 0.02017 0.02021 1.46856 A33 1.69158 0.00794 0.00000 0.01179 0.01199 1.70357 A34 1.65598 -0.01051 0.00000 -0.03712 -0.03711 1.61888 A35 1.78895 -0.00158 0.00000 -0.01289 -0.01315 1.77580 D1 -0.15820 -0.00445 0.00000 -0.00504 -0.00447 -0.16267 D2 3.05266 -0.00219 0.00000 -0.00178 -0.00119 3.05148 D3 -2.76026 -0.00163 0.00000 -0.01990 -0.02065 -2.78092 D4 0.45060 0.00063 0.00000 -0.01663 -0.01737 0.43323 D5 -1.81293 0.01319 0.00000 0.03475 0.03473 -1.77820 D6 2.50116 0.00968 0.00000 0.03171 0.03160 2.53276 D7 -0.11489 0.00468 0.00000 0.01434 0.01417 -0.10072 D8 1.25752 0.01122 0.00000 0.03213 0.03212 1.28964 D9 -0.71158 0.00771 0.00000 0.02908 0.02899 -0.68259 D10 2.95556 0.00271 0.00000 0.01171 0.01156 2.96712 D11 -0.03109 -0.00045 0.00000 0.00067 0.00085 -0.03024 D12 2.06679 0.00043 0.00000 0.00310 0.00278 2.06957 D13 -2.13437 -0.00289 0.00000 -0.01172 -0.01161 -2.14598 D14 2.05890 0.00286 0.00000 0.01321 0.01325 2.07215 D15 -2.12641 0.00374 0.00000 0.01564 0.01519 -2.11122 D16 -0.04439 0.00042 0.00000 0.00082 0.00080 -0.04359 D17 -2.07118 -0.00172 0.00000 -0.00786 -0.00746 -2.07863 D18 0.02670 -0.00084 0.00000 -0.00543 -0.00552 0.02118 D19 2.10872 -0.00416 0.00000 -0.02025 -0.01991 2.08881 D20 1.39588 -0.01222 0.00000 -0.03718 -0.03722 1.35866 D21 -1.56762 -0.00435 0.00000 -0.00968 -0.00985 -1.57747 D22 -0.35025 -0.00292 0.00000 -0.01427 -0.01428 -0.36453 D23 2.96944 0.00495 0.00000 0.01323 0.01309 2.98252 D24 -3.05300 -0.00874 0.00000 -0.02405 -0.02389 -3.07689 D25 0.26669 -0.00087 0.00000 0.00345 0.00348 0.27016 D26 0.25309 0.00727 0.00000 0.02223 0.02212 0.27521 D27 2.90956 0.01146 0.00000 0.06153 0.06145 2.97101 D28 -3.06523 -0.00077 0.00000 -0.00579 -0.00588 -3.07110 D29 -0.40876 0.00342 0.00000 0.03352 0.03345 -0.37530 D30 1.76101 -0.01019 0.00000 -0.03838 -0.03850 1.72251 D31 -1.31131 -0.00793 0.00000 -0.03511 -0.03522 -1.34653 D32 0.10884 -0.00173 0.00000 -0.00685 -0.00681 0.10203 D33 -1.98608 -0.00240 0.00000 -0.00948 -0.00917 -1.99525 D34 2.22463 0.00096 0.00000 0.00523 0.00518 2.22980 D35 1.87708 0.01375 0.00000 0.06192 0.06113 1.93821 D36 -0.21783 0.01308 0.00000 0.05929 0.05877 -0.15906 D37 -2.29032 0.01643 0.00000 0.07400 0.07312 -2.21720 D38 -1.67316 -0.01099 0.00000 -0.05321 -0.05287 -1.72603 D39 2.51511 -0.01166 0.00000 -0.05583 -0.05523 2.45988 D40 0.44262 -0.00830 0.00000 -0.04113 -0.04088 0.40175 D41 2.41476 0.00773 0.00000 0.03158 0.03189 2.44666 D42 -0.20128 0.00273 0.00000 0.01420 0.01446 -0.18682 D43 1.92182 0.01141 0.00000 0.08007 0.08010 2.00191 D44 -0.69423 0.00641 0.00000 0.06269 0.06267 -0.63156 D45 -1.48373 0.01459 0.00000 0.05693 0.05680 -1.42693 D46 1.48114 0.00655 0.00000 0.02892 0.02880 1.50994 Item Value Threshold Converged? Maximum Force 0.016584 0.000450 NO RMS Force 0.006990 0.000300 NO Maximum Displacement 0.107524 0.001800 NO RMS Displacement 0.031008 0.001200 NO Predicted change in Energy=-1.657483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992848 0.198487 0.230203 2 6 0 -1.158537 -0.019948 1.281442 3 6 0 -0.896763 0.738914 2.396199 4 6 0 1.170084 1.399361 1.224868 5 6 0 0.935318 0.608294 0.119008 6 6 0 0.047963 0.948705 -0.880319 7 1 0 -2.581480 1.046758 0.484554 8 1 0 -0.565510 -0.915629 1.179613 9 1 0 1.318509 -0.396289 0.125467 10 1 0 -0.301735 1.961012 -0.952520 11 1 0 0.031359 0.368632 -1.782974 12 1 0 -2.168685 -0.758707 -0.203630 13 1 0 -0.694061 0.258347 3.333051 14 1 0 -1.344841 1.717032 2.452209 15 1 0 0.930508 2.444379 1.188381 16 1 0 1.917502 1.102501 1.933960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359740 0.000000 3 C 2.486966 1.373710 0.000000 4 C 3.526414 2.727657 2.465778 0.000000 5 C 2.958794 2.475918 2.925607 1.379793 0.000000 6 C 2.441515 2.658409 3.416444 2.427769 1.379105 7 H 1.063365 1.948758 2.566598 3.840134 3.562827 8 H 2.044487 1.079025 2.080222 2.893702 2.387406 9 H 3.365979 2.759287 3.369323 2.110703 1.075205 10 H 2.713889 3.106268 3.614070 2.687513 2.123280 11 H 2.859938 3.310210 4.296976 3.377308 2.119460 12 H 1.065528 1.942061 3.258798 4.224363 3.406996 13 H 3.364238 2.121859 1.072252 3.036673 3.620416 14 H 2.768249 2.102976 1.077324 2.816404 3.445614 15 H 3.808956 3.231977 2.776032 1.072750 2.124804 16 H 4.360145 3.338815 2.875055 1.072180 2.122022 6 7 8 9 10 6 C 0.000000 7 H 2.964197 0.000000 8 H 2.845243 2.897966 0.000000 9 H 2.105921 4.173876 2.220465 0.000000 10 H 1.073438 2.845748 3.590353 3.056815 0.000000 11 H 1.073101 3.525403 3.283671 2.425697 1.826549 12 H 2.878661 1.975779 2.123242 3.521388 3.382782 13 H 4.333553 3.506833 2.456021 3.842861 4.628078 14 H 3.692692 2.418720 3.026180 4.119865 3.569283 15 H 2.701009 3.844837 3.678016 3.057732 2.517047 16 H 3.382158 4.727020 3.287436 2.424007 3.740831 11 12 13 14 15 11 H 0.000000 12 H 2.933499 0.000000 13 H 5.168375 3.964470 0.000000 14 H 4.652836 3.723102 1.824051 0.000000 15 H 3.734454 4.669310 3.466636 2.702500 0.000000 16 H 4.232220 4.972957 3.080635 3.359928 1.825015 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 1.368523 -1.167023 0.147565 2 6 0 1.132172 0.053362 -0.403515 3 6 0 1.158932 1.311095 0.148273 4 6 0 -1.300442 1.137487 0.185701 5 6 0 -1.338449 -0.108488 -0.405847 6 6 0 -1.067225 -1.277449 0.273786 7 1 0 1.758672 -0.987353 1.120319 8 1 0 0.813590 0.004677 -1.433287 9 1 0 -1.400499 -0.157375 -1.478146 10 1 0 -1.063451 -1.274453 1.347213 11 1 0 -1.268341 -2.217131 -0.203805 12 1 0 1.599909 -1.812930 -0.667674 13 1 0 1.496157 2.143492 -0.437490 14 1 0 1.310291 1.387669 1.212160 15 1 0 -1.386707 1.219926 1.251795 16 1 0 -1.580697 1.999575 -0.386862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5005336 3.4614802 2.2536690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8381633286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.535650892 A.U. after 12 cycles Convg = 0.9228D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042229439 0.005413601 0.037590017 2 6 -0.005971987 -0.033772942 0.037596571 3 6 -0.001010359 0.012853380 -0.020840518 4 6 -0.007231065 -0.011068051 -0.003318046 5 6 0.017565231 0.017803319 -0.013679571 6 6 0.006399070 -0.002166969 0.004559077 7 1 -0.025223930 0.003721793 -0.032171702 8 1 -0.007266988 -0.005391474 0.011752773 9 1 0.003923390 0.001878058 -0.001888750 10 1 -0.001950697 -0.001044664 -0.000494034 11 1 -0.007918470 -0.001724233 0.001931408 12 1 -0.021432383 0.012605378 -0.030368417 13 1 0.017937924 0.002653890 -0.002424282 14 1 -0.003088983 -0.001363221 0.004815577 15 1 -0.003777814 -0.000720828 0.003448779 16 1 -0.003182377 0.000322964 0.003491117 ------------------------------------------------------------------- Cartesian Forces: Max 0.042229439 RMS 0.015439300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013572167 RMS 0.005662834 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.26893 0.00769 0.00991 0.01774 0.02010 Eigenvalues --- 0.02180 0.03178 0.04066 0.04292 0.05006 Eigenvalues --- 0.05717 0.05875 0.06225 0.07059 0.07321 Eigenvalues --- 0.07688 0.07758 0.08032 0.08348 0.08660 Eigenvalues --- 0.09283 0.10076 0.12296 0.15585 0.15663 Eigenvalues --- 0.16451 0.17704 0.22041 0.28502 0.34033 Eigenvalues --- 0.36018 0.36347 0.36435 0.36770 0.36878 Eigenvalues --- 0.36965 0.37105 0.37150 0.37820 0.38674 Eigenvalues --- 0.40620 0.440551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D9 D41 1 0.58669 -0.41990 -0.23401 -0.22982 -0.22811 D43 A25 D5 D8 D4 1 -0.16341 -0.15083 -0.12373 -0.11953 -0.11783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02006 -0.09108 -0.00696 -0.26893 2 R2 -0.02205 0.01158 -0.00967 0.00769 3 R3 -0.01226 -0.03009 0.03747 0.00991 4 R4 -0.05737 0.11647 0.00211 0.01774 5 R5 0.00151 -0.05852 0.00521 0.02010 6 R6 0.43730 -0.41990 0.00521 0.02180 7 R7 0.00128 0.00116 -0.01499 0.03178 8 R8 0.00237 -0.00515 -0.00871 0.04066 9 R9 -0.06348 0.11766 0.00663 0.04292 10 R10 0.00095 -0.00277 0.00692 0.05006 11 R11 0.00065 -0.00031 0.01204 0.05717 12 R12 0.02868 -0.11046 -0.00060 0.05875 13 R13 0.00178 -0.01036 0.00436 0.06225 14 R14 0.00379 -0.00176 0.01123 0.07059 15 R15 0.00266 0.00012 -0.00179 0.07321 16 R16 -0.41653 0.58669 0.00315 0.07688 17 R17 -0.16546 -0.05520 0.00106 0.07758 18 R18 -0.18647 -0.02522 -0.00224 0.08032 19 A1 -0.12356 0.01027 0.00710 0.08348 20 A2 -0.14331 0.05481 0.00716 0.08660 21 A3 0.10651 0.03747 -0.01466 0.09283 22 A4 -0.04053 0.05324 0.00602 0.10076 23 A5 0.03773 -0.06764 0.00431 0.12296 24 A6 0.00184 0.01480 0.00376 0.15585 25 A7 -0.06827 0.10895 0.00287 0.15663 26 A8 0.05553 -0.06360 -0.00077 0.16451 27 A9 0.02113 -0.03235 0.00189 0.17704 28 A10 -0.09215 0.04822 0.00659 0.22041 29 A11 0.00557 0.00310 0.01160 0.28502 30 A12 0.00269 0.01315 0.00023 0.34033 31 A13 -0.08363 0.08369 -0.00051 0.36018 32 A14 -0.01665 0.02178 -0.00028 0.36347 33 A15 -0.03645 0.06783 0.00116 0.36435 34 A16 0.02072 -0.03521 -0.00008 0.36770 35 A17 0.03384 -0.04138 0.00009 0.36878 36 A18 0.00311 0.00346 0.00002 0.36965 37 A19 -0.00025 0.03153 0.00013 0.37105 38 A20 0.00299 -0.01730 0.00045 0.37150 39 A21 -0.00422 -0.01045 0.00170 0.37820 40 A22 -0.01865 -0.00026 -0.00325 0.38674 41 A23 -0.02319 0.01236 -0.00154 0.40620 42 A24 -0.01580 0.02351 -0.01656 0.44055 43 A25 0.12720 -0.15083 0.000001000.00000 44 A26 -0.03661 0.02110 0.000001000.00000 45 A27 0.08370 -0.06142 0.000001000.00000 46 A28 -0.08253 0.04125 0.000001000.00000 47 A29 -0.04294 0.07828 0.000001000.00000 48 A30 0.08077 -0.05600 0.000001000.00000 49 A31 0.07155 0.01635 0.000001000.00000 50 A32 0.01515 -0.07653 0.000001000.00000 51 A33 0.05361 -0.04578 0.000001000.00000 52 A34 0.03535 -0.05713 0.000001000.00000 53 A35 0.04323 0.02056 0.000001000.00000 54 D1 -0.01163 0.01529 0.000001000.00000 55 D2 0.00500 0.00852 0.000001000.00000 56 D3 0.11644 -0.11106 0.000001000.00000 57 D4 0.13308 -0.11783 0.000001000.00000 58 D5 0.12757 -0.12373 0.000001000.00000 59 D6 0.26625 -0.23401 0.000001000.00000 60 D7 0.09796 -0.06295 0.000001000.00000 61 D8 0.11181 -0.11953 0.000001000.00000 62 D9 0.25049 -0.22982 0.000001000.00000 63 D10 0.08219 -0.05875 0.000001000.00000 64 D11 -0.00238 0.00212 0.000001000.00000 65 D12 0.00325 -0.01745 0.000001000.00000 66 D13 -0.00581 0.00648 0.000001000.00000 67 D14 0.01537 -0.01364 0.000001000.00000 68 D15 0.02100 -0.03320 0.000001000.00000 69 D16 0.01195 -0.00927 0.000001000.00000 70 D17 -0.01625 0.02311 0.000001000.00000 71 D18 -0.01063 0.00355 0.000001000.00000 72 D19 -0.01968 0.02748 0.000001000.00000 73 D20 0.00410 -0.01551 0.000001000.00000 74 D21 0.01312 -0.03583 0.000001000.00000 75 D22 0.06894 -0.08383 0.000001000.00000 76 D23 0.07796 -0.10416 0.000001000.00000 77 D24 -0.08116 0.10475 0.000001000.00000 78 D25 -0.07214 0.08442 0.000001000.00000 79 D26 0.02207 -0.02114 0.000001000.00000 80 D27 -0.12432 0.07278 0.000001000.00000 81 D28 0.01387 -0.00166 0.000001000.00000 82 D29 -0.13252 0.09225 0.000001000.00000 83 D30 -0.01225 -0.00419 0.000001000.00000 84 D31 0.00439 -0.01096 0.000001000.00000 85 D32 -0.03862 0.01328 0.000001000.00000 86 D33 -0.03323 0.03007 0.000001000.00000 87 D34 -0.03323 0.01727 0.000001000.00000 88 D35 -0.12691 -0.02569 0.000001000.00000 89 D36 -0.12152 -0.00890 0.000001000.00000 90 D37 -0.12151 -0.02170 0.000001000.00000 91 D38 0.08623 -0.01426 0.000001000.00000 92 D39 0.09162 0.00253 0.000001000.00000 93 D40 0.09162 -0.01028 0.000001000.00000 94 D41 0.25528 -0.22811 0.000001000.00000 95 D42 0.08698 -0.05704 0.000001000.00000 96 D43 0.09869 -0.16341 0.000001000.00000 97 D44 -0.06961 0.00766 0.000001000.00000 98 D45 -0.04671 0.07242 0.000001000.00000 99 D46 -0.05491 0.09189 0.000001000.00000 RFO step: Lambda0=1.801657414D-04 Lambda=-4.19252862D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.03060699 RMS(Int)= 0.00088252 Iteration 2 RMS(Cart)= 0.00073232 RMS(Int)= 0.00039504 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00039503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56954 -0.00218 0.00000 -0.01101 -0.01025 2.55929 R2 2.00947 0.00144 0.00000 0.00199 0.00242 2.01189 R3 2.01356 0.00460 0.00000 0.00600 0.00634 2.01989 R4 2.59594 -0.00508 0.00000 0.00675 0.00666 2.60259 R5 2.03906 -0.00063 0.00000 0.00214 0.00214 2.04120 R6 4.65965 0.00069 0.00000 -0.09102 -0.09107 4.56858 R7 2.02626 0.00008 0.00000 -0.00035 -0.00035 2.02592 R8 2.03585 0.00030 0.00000 -0.00061 -0.00061 2.03524 R9 2.60743 -0.00555 0.00000 0.00967 0.00975 2.61718 R10 2.02720 0.00002 0.00000 -0.00015 -0.00015 2.02706 R11 2.02613 0.00000 0.00000 -0.00010 -0.00010 2.02603 R12 2.60613 -0.00501 0.00000 -0.01325 -0.01325 2.59288 R13 2.03184 -0.00037 0.00000 0.00029 0.00029 2.03214 R14 2.02850 -0.00032 0.00000 -0.00036 -0.00036 2.02814 R15 2.02787 -0.00057 0.00000 -0.00064 -0.00064 2.02722 R16 4.61379 0.00623 0.00000 0.02889 0.02894 4.64273 R17 3.68262 0.01351 0.00000 0.06678 0.06636 3.74898 R18 3.66996 0.01135 0.00000 0.04921 0.04869 3.71865 A1 1.85759 0.01063 0.00000 0.05553 0.05557 1.91316 A2 1.84598 0.00723 0.00000 0.03990 0.03934 1.88532 A3 2.37843 -0.01357 0.00000 -0.05907 -0.06164 2.31679 A4 2.28572 0.00141 0.00000 -0.00465 -0.00471 2.28101 A5 1.97971 0.00313 0.00000 0.01188 0.01195 1.99165 A6 2.01574 -0.00463 0.00000 -0.00754 -0.00756 2.00818 A7 1.49292 0.00411 0.00000 0.02772 0.02773 1.52065 A8 2.09146 0.00084 0.00000 0.00223 0.00235 2.09382 A9 2.05384 0.00055 0.00000 0.00553 0.00577 2.05962 A10 1.95696 -0.00020 0.00000 -0.01788 -0.01805 1.93890 A11 1.70131 -0.00743 0.00000 -0.02719 -0.02735 1.67396 A12 2.02652 0.00042 0.00000 0.00172 0.00118 2.02771 A13 1.65544 0.00696 0.00000 0.03629 0.03650 1.69194 A14 1.66080 -0.00946 0.00000 -0.03331 -0.03348 1.62732 A15 1.76807 -0.00100 0.00000 -0.00929 -0.00954 1.75852 A16 2.08661 0.00064 0.00000 -0.00061 -0.00029 2.08632 A17 2.08280 0.00044 0.00000 0.00411 0.00407 2.08687 A18 2.03521 0.00030 0.00000 -0.00131 -0.00164 2.03356 A19 2.15163 -0.00072 0.00000 -0.00793 -0.00816 2.14348 A20 2.06033 -0.00114 0.00000 -0.00192 -0.00192 2.05841 A21 2.05362 0.00077 0.00000 0.00547 0.00541 2.05904 A22 2.08418 0.00101 0.00000 0.00555 0.00537 2.08955 A23 2.07836 0.00087 0.00000 0.01102 0.01102 2.08938 A24 2.03550 -0.00012 0.00000 -0.00202 -0.00254 2.03296 A25 1.45870 0.00351 0.00000 0.00820 0.00844 1.46714 A26 1.90327 -0.00625 0.00000 -0.03678 -0.03764 1.86563 A27 1.80162 0.00610 0.00000 0.02217 0.02093 1.82255 A28 1.74020 0.00532 0.00000 0.01622 0.01640 1.75660 A29 2.76466 0.00073 0.00000 -0.00532 -0.00585 2.75881 A30 2.52713 -0.00068 0.00000 -0.00860 -0.00876 2.51836 A31 1.06527 -0.00543 0.00000 -0.03024 -0.03046 1.03481 A32 1.46856 0.00464 0.00000 0.02090 0.02100 1.48956 A33 1.70357 0.00576 0.00000 0.01063 0.01084 1.71441 A34 1.61888 -0.00854 0.00000 -0.03428 -0.03426 1.58462 A35 1.77580 -0.00155 0.00000 -0.01097 -0.01122 1.76458 D1 -0.16267 -0.00301 0.00000 -0.00659 -0.00642 -0.16909 D2 3.05148 -0.00134 0.00000 -0.00093 -0.00058 3.05089 D3 -2.78092 -0.00192 0.00000 -0.02091 -0.02159 -2.80251 D4 0.43323 -0.00025 0.00000 -0.01525 -0.01575 0.41748 D5 -1.77820 0.01008 0.00000 0.03906 0.03912 -1.73908 D6 2.53276 0.00775 0.00000 0.04317 0.04321 2.57597 D7 -0.10072 0.00380 0.00000 0.02262 0.02265 -0.07807 D8 1.28964 0.00864 0.00000 0.03395 0.03388 1.32353 D9 -0.68259 0.00631 0.00000 0.03806 0.03798 -0.64461 D10 2.96712 0.00236 0.00000 0.01751 0.01742 2.98454 D11 -0.03024 -0.00005 0.00000 0.00338 0.00352 -0.02672 D12 2.06957 0.00024 0.00000 0.00332 0.00308 2.07266 D13 -2.14598 -0.00227 0.00000 -0.00921 -0.00912 -2.15510 D14 2.07215 0.00258 0.00000 0.01495 0.01489 2.08704 D15 -2.11122 0.00287 0.00000 0.01489 0.01446 -2.09676 D16 -0.04359 0.00036 0.00000 0.00236 0.00226 -0.04133 D17 -2.07863 -0.00119 0.00000 -0.00572 -0.00534 -2.08398 D18 0.02118 -0.00090 0.00000 -0.00578 -0.00577 0.01541 D19 2.08881 -0.00341 0.00000 -0.01831 -0.01797 2.07084 D20 1.35866 -0.00966 0.00000 -0.03365 -0.03371 1.32495 D21 -1.57747 -0.00348 0.00000 -0.00904 -0.00922 -1.58669 D22 -0.36453 -0.00285 0.00000 -0.01611 -0.01612 -0.38065 D23 2.98252 0.00333 0.00000 0.00850 0.00837 2.99090 D24 -3.07689 -0.00649 0.00000 -0.02145 -0.02131 -3.09820 D25 0.27016 -0.00030 0.00000 0.00316 0.00319 0.27335 D26 0.27521 0.00549 0.00000 0.01892 0.01884 0.29406 D27 2.97101 0.00982 0.00000 0.05435 0.05426 3.02527 D28 -3.07110 -0.00087 0.00000 -0.00640 -0.00647 -3.07757 D29 -0.37530 0.00345 0.00000 0.02903 0.02895 -0.34635 D30 1.72251 -0.00880 0.00000 -0.04395 -0.04422 1.67829 D31 -1.34653 -0.00713 0.00000 -0.03829 -0.03838 -1.38491 D32 0.10203 -0.00162 0.00000 -0.00972 -0.00959 0.09243 D33 -1.99525 -0.00186 0.00000 -0.01053 -0.01019 -2.00544 D34 2.22980 0.00075 0.00000 0.00231 0.00236 2.23217 D35 1.93821 0.01092 0.00000 0.05257 0.05197 1.99018 D36 -0.15906 0.01069 0.00000 0.05176 0.05137 -0.10769 D37 -2.21720 0.01330 0.00000 0.06460 0.06392 -2.15327 D38 -1.72603 -0.00947 0.00000 -0.05130 -0.05116 -1.77719 D39 2.45988 -0.00971 0.00000 -0.05211 -0.05175 2.40813 D40 0.40175 -0.00710 0.00000 -0.03927 -0.03920 0.36255 D41 2.44666 0.00662 0.00000 0.04236 0.04264 2.48930 D42 -0.18682 0.00267 0.00000 0.02181 0.02208 -0.16473 D43 2.00191 0.01134 0.00000 0.09634 0.09606 2.09797 D44 -0.63156 0.00739 0.00000 0.07579 0.07550 -0.55606 D45 -1.42693 0.01187 0.00000 0.05154 0.05139 -1.37554 D46 1.50994 0.00550 0.00000 0.02621 0.02608 1.53602 Item Value Threshold Converged? Maximum Force 0.013572 0.000450 NO RMS Force 0.005663 0.000300 NO Maximum Displacement 0.101785 0.001800 NO RMS Displacement 0.030655 0.001200 NO Predicted change in Energy=-1.421952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990929 0.194585 0.241132 2 6 0 -1.165792 -0.035905 1.290033 3 6 0 -0.872203 0.740417 2.389078 4 6 0 1.149777 1.393406 1.235852 5 6 0 0.956562 0.616044 0.106041 6 6 0 0.061643 0.946927 -0.880002 7 1 0 -2.576072 1.063531 0.430903 8 1 0 -0.600045 -0.952845 1.213270 9 1 0 1.366312 -0.378186 0.102436 10 1 0 -0.319589 1.948482 -0.938362 11 1 0 0.027600 0.368786 -1.783001 12 1 0 -2.214921 -0.745225 -0.216132 13 1 0 -0.647476 0.275414 3.328547 14 1 0 -1.296380 1.729174 2.437730 15 1 0 0.876645 2.430553 1.217194 16 1 0 1.891652 1.106691 1.954793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354316 0.000000 3 C 2.482571 1.377233 0.000000 4 C 3.505806 2.721714 2.417587 0.000000 5 C 2.980534 2.516200 2.927817 1.384954 0.000000 6 C 2.456829 2.679852 3.406112 2.420789 1.372095 7 H 1.064646 1.983874 2.615727 3.826058 3.575652 8 H 2.048465 1.080158 2.079359 2.926992 2.471922 9 H 3.408574 2.817640 3.389831 2.114250 1.075361 10 H 2.694576 3.101548 3.582829 2.682229 2.120078 11 H 2.863899 3.321370 4.284157 3.379734 2.119572 12 H 1.068881 1.967826 3.285901 4.243017 3.466288 13 H 3.368016 2.126290 1.072068 2.976474 3.615731 14 H 2.768104 2.109446 1.077002 2.746076 3.428057 15 H 3.765001 3.203166 2.699693 1.072671 2.129200 16 H 4.340853 3.330975 2.821640 1.072128 2.129087 6 7 8 9 10 6 C 0.000000 7 H 2.947814 0.000000 8 H 2.903231 2.929600 0.000000 9 H 2.103157 4.210562 2.330396 0.000000 10 H 1.073245 2.783836 3.622965 3.055962 0.000000 11 H 1.072760 3.487571 3.334410 2.430019 1.824663 12 H 2.913219 1.954657 2.166592 3.614061 3.371937 13 H 4.320377 3.568887 2.446481 3.858799 4.594908 14 H 3.669261 2.471446 3.029424 4.121224 3.521393 15 H 2.695107 3.795822 3.691614 3.061286 2.511929 16 H 3.377946 4.720664 3.316640 2.431474 3.737451 11 12 13 14 15 11 H 0.000000 12 H 2.953811 0.000000 13 H 5.156779 4.007909 0.000000 14 H 4.627974 3.742906 1.824294 0.000000 15 H 3.738038 4.658087 3.380145 2.589146 0.000000 16 H 4.241497 5.000645 3.004229 3.283940 1.823980 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 1.378204 -1.154700 0.146914 2 6 0 1.148922 0.057442 -0.411936 3 6 0 1.131814 1.315613 0.147960 4 6 0 -1.278492 1.132429 0.187888 5 6 0 -1.361195 -0.117209 -0.403434 6 6 0 -1.072509 -1.278237 0.268368 7 1 0 1.731328 -1.027888 1.143254 8 1 0 0.871792 0.017101 -1.455159 9 1 0 -1.451556 -0.163021 -1.474012 10 1 0 -1.034286 -1.276971 1.340932 11 1 0 -1.255250 -2.224586 -0.202634 12 1 0 1.640682 -1.834878 -0.634731 13 1 0 1.444800 2.162972 -0.429407 14 1 0 1.254619 1.396088 1.214907 15 1 0 -1.327948 1.216292 1.256132 16 1 0 -1.554644 2.002865 -0.373842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4964140 3.4626692 2.2546211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7467002477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.549822428 A.U. after 12 cycles Convg = 0.8602D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031119974 0.000831624 0.033292682 2 6 -0.009612067 -0.032656083 0.033390774 3 6 0.007421427 0.016570678 -0.021837279 4 6 -0.011640759 -0.010598022 0.003817801 5 6 0.012039976 0.014530338 -0.011988684 6 6 0.008622976 -0.000964858 0.001748266 7 1 -0.018893427 0.002535134 -0.026944209 8 1 -0.006935209 -0.003757733 0.009149560 9 1 0.003561967 0.001850729 -0.001891343 10 1 -0.001810430 -0.000913538 -0.000266617 11 1 -0.006721043 -0.001870250 0.001893579 12 1 -0.015034584 0.014278065 -0.026687526 13 1 0.015581398 0.001854252 -0.002718750 14 1 -0.003942386 -0.001878609 0.004725968 15 1 -0.001848900 -0.000409593 0.002067707 16 1 -0.001908913 0.000597865 0.002248071 ------------------------------------------------------------------- Cartesian Forces: Max 0.033390774 RMS 0.013512261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011568920 RMS 0.004685764 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.26860 0.00759 0.00853 0.01782 0.02011 Eigenvalues --- 0.02152 0.03251 0.04121 0.04370 0.04933 Eigenvalues --- 0.05746 0.05802 0.06223 0.06947 0.07339 Eigenvalues --- 0.07693 0.07835 0.08130 0.08310 0.08815 Eigenvalues --- 0.09225 0.09977 0.12587 0.15537 0.15672 Eigenvalues --- 0.16847 0.17857 0.21732 0.28505 0.33635 Eigenvalues --- 0.36018 0.36347 0.36770 0.36781 0.36878 Eigenvalues --- 0.36965 0.37105 0.37150 0.37892 0.38672 Eigenvalues --- 0.40652 0.440661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D9 D41 1 0.59011 -0.43446 -0.22879 -0.22374 -0.22099 A25 D43 D4 R9 D5 1 -0.14966 -0.14407 -0.12082 0.11964 -0.11778 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01489 -0.09030 0.00137 -0.26860 2 R2 -0.02622 0.01312 -0.01360 0.00759 3 R3 -0.01305 -0.02848 0.03170 0.00853 4 R4 -0.05792 0.11699 0.00110 0.01782 5 R5 0.00167 -0.05805 -0.00453 0.02011 6 R6 0.43886 -0.43446 -0.00287 0.02152 7 R7 0.00130 0.00110 -0.01240 0.03251 8 R8 0.00248 -0.00526 -0.00750 0.04121 9 R9 -0.06506 0.11964 0.00614 0.04370 10 R10 0.00096 -0.00279 0.00473 0.04933 11 R11 0.00066 -0.00032 0.00596 0.05746 12 R12 0.02622 -0.11109 -0.00774 0.05802 13 R13 0.00183 -0.01028 0.00443 0.06223 14 R14 0.00375 -0.00179 0.00917 0.06947 15 R15 0.00255 0.00006 -0.00052 0.07339 16 R16 -0.41742 0.59011 0.00274 0.07693 17 R17 -0.15615 -0.04911 0.00084 0.07835 18 R18 -0.18141 -0.02030 -0.00014 0.08130 19 A1 -0.11510 0.01449 0.00458 0.08310 20 A2 -0.13941 0.05942 -0.00771 0.08815 21 A3 0.12054 0.02074 -0.01115 0.09225 22 A4 -0.04198 0.05340 0.00567 0.09977 23 A5 0.04033 -0.06666 0.00380 0.12587 24 A6 0.00058 0.01376 0.00096 0.15537 25 A7 -0.06525 0.10990 0.00322 0.15672 26 A8 0.05707 -0.06239 -0.00126 0.16847 27 A9 0.01991 -0.02972 -0.00134 0.17857 28 A10 -0.09538 0.04814 0.00447 0.21732 29 A11 0.00330 -0.00149 0.00783 0.28505 30 A12 -0.00008 0.01497 0.00015 0.33635 31 A13 -0.08124 0.08786 -0.00033 0.36018 32 A14 -0.02074 0.01767 -0.00016 0.36347 33 A15 -0.03697 0.06648 -0.00004 0.36770 34 A16 0.02106 -0.03505 0.00058 0.36781 35 A17 0.03487 -0.04121 0.00009 0.36878 36 A18 0.00176 0.00475 0.00004 0.36965 37 A19 -0.00138 0.03153 0.00010 0.37105 38 A20 0.00302 -0.01787 0.00023 0.37150 39 A21 -0.00384 -0.01011 0.00066 0.37892 40 A22 -0.01656 -0.00075 -0.00200 0.38672 41 A23 -0.02177 0.01332 -0.00047 0.40652 42 A24 -0.01372 0.02202 -0.01104 0.44066 43 A25 0.13037 -0.14966 0.000001000.00000 44 A26 -0.04355 0.02080 0.000001000.00000 45 A27 0.08311 -0.05224 0.000001000.00000 46 A28 -0.08135 0.04354 0.000001000.00000 47 A29 -0.03899 0.07437 0.000001000.00000 48 A30 0.08081 -0.05726 0.000001000.00000 49 A31 0.07033 0.01146 0.000001000.00000 50 A32 0.01603 -0.07268 0.000001000.00000 51 A33 0.05519 -0.04496 0.000001000.00000 52 A34 0.03262 -0.06170 0.000001000.00000 53 A35 0.04197 0.01942 0.000001000.00000 54 D1 -0.01428 0.01919 0.000001000.00000 55 D2 0.00299 0.01133 0.000001000.00000 56 D3 0.11676 -0.11296 0.000001000.00000 57 D4 0.13402 -0.12082 0.000001000.00000 58 D5 0.13120 -0.11778 0.000001000.00000 59 D6 0.27146 -0.22879 0.000001000.00000 60 D7 0.10034 -0.06121 0.000001000.00000 61 D8 0.11521 -0.11273 0.000001000.00000 62 D9 0.25547 -0.22374 0.000001000.00000 63 D10 0.08435 -0.05616 0.000001000.00000 64 D11 -0.00346 0.00384 0.000001000.00000 65 D12 0.00325 -0.01671 0.000001000.00000 66 D13 -0.00607 0.00341 0.000001000.00000 67 D14 0.01449 -0.00934 0.000001000.00000 68 D15 0.02120 -0.02989 0.000001000.00000 69 D16 0.01188 -0.00977 0.000001000.00000 70 D17 -0.01756 0.02376 0.000001000.00000 71 D18 -0.01085 0.00321 0.000001000.00000 72 D19 -0.02017 0.02333 0.000001000.00000 73 D20 0.00027 -0.02095 0.000001000.00000 74 D21 0.01197 -0.03735 0.000001000.00000 75 D22 0.06806 -0.08626 0.000001000.00000 76 D23 0.07975 -0.10266 0.000001000.00000 77 D24 -0.08434 0.10097 0.000001000.00000 78 D25 -0.07264 0.08457 0.000001000.00000 79 D26 0.02476 -0.01844 0.000001000.00000 80 D27 -0.12118 0.08155 0.000001000.00000 81 D28 0.01391 -0.00300 0.000001000.00000 82 D29 -0.13203 0.09700 0.000001000.00000 83 D30 -0.01526 -0.00986 0.000001000.00000 84 D31 0.00201 -0.01772 0.000001000.00000 85 D32 -0.03807 0.00955 0.000001000.00000 86 D33 -0.03250 0.02563 0.000001000.00000 87 D34 -0.03074 0.01483 0.000001000.00000 88 D35 -0.12086 -0.01816 0.000001000.00000 89 D36 -0.11529 -0.00208 0.000001000.00000 90 D37 -0.11353 -0.01287 0.000001000.00000 91 D38 0.07749 -0.01790 0.000001000.00000 92 D39 0.08306 -0.00181 0.000001000.00000 93 D40 0.08481 -0.01261 0.000001000.00000 94 D41 0.25947 -0.22099 0.000001000.00000 95 D42 0.08836 -0.05341 0.000001000.00000 96 D43 0.10471 -0.14407 0.000001000.00000 97 D44 -0.06640 0.02351 0.000001000.00000 98 D45 -0.04249 0.08027 0.000001000.00000 99 D46 -0.05334 0.09572 0.000001000.00000 RFO step: Lambda0=6.972407217D-06 Lambda=-3.58239476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02948700 RMS(Int)= 0.00090961 Iteration 2 RMS(Cart)= 0.00069791 RMS(Int)= 0.00032635 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00032635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55929 -0.00217 0.00000 -0.00695 -0.00624 2.55304 R2 2.01189 0.00126 0.00000 0.00207 0.00232 2.01421 R3 2.01989 0.00297 0.00000 0.00445 0.00457 2.02446 R4 2.60259 -0.00219 0.00000 0.00588 0.00590 2.60849 R5 2.04120 -0.00109 0.00000 0.00135 0.00135 2.04255 R6 4.56858 -0.00509 0.00000 -0.09415 -0.09422 4.47436 R7 2.02592 0.00008 0.00000 -0.00026 -0.00026 2.02565 R8 2.03524 0.00004 0.00000 -0.00090 -0.00090 2.03434 R9 2.61718 -0.00197 0.00000 0.00874 0.00871 2.62589 R10 2.02706 0.00004 0.00000 0.00005 0.00005 2.02710 R11 2.02603 0.00003 0.00000 0.00001 0.00001 2.02604 R12 2.59288 -0.00429 0.00000 -0.00980 -0.00990 2.58299 R13 2.03214 -0.00035 0.00000 0.00017 0.00017 2.03231 R14 2.02814 -0.00019 0.00000 -0.00015 -0.00015 2.02799 R15 2.02722 -0.00037 0.00000 -0.00043 -0.00043 2.02679 R16 4.64273 0.00709 0.00000 0.00952 0.00959 4.65232 R17 3.74898 0.01064 0.00000 0.05856 0.05833 3.80731 R18 3.71865 0.00856 0.00000 0.04341 0.04303 3.76168 A1 1.91316 0.00893 0.00000 0.04867 0.04873 1.96189 A2 1.88532 0.00618 0.00000 0.03479 0.03437 1.91969 A3 2.31679 -0.01157 0.00000 -0.05762 -0.05915 2.25764 A4 2.28101 0.00062 0.00000 -0.00969 -0.00990 2.27111 A5 1.99165 0.00227 0.00000 0.01260 0.01268 2.00434 A6 2.00818 -0.00296 0.00000 -0.00349 -0.00342 2.00475 A7 1.52065 0.00457 0.00000 0.02955 0.02986 1.55052 A8 2.09382 0.00023 0.00000 0.00169 0.00185 2.09567 A9 2.05962 0.00052 0.00000 0.00599 0.00617 2.06579 A10 1.93890 -0.00099 0.00000 -0.02385 -0.02423 1.91468 A11 1.67396 -0.00600 0.00000 -0.02416 -0.02436 1.64960 A12 2.02771 0.00042 0.00000 0.00172 0.00117 2.02888 A13 1.69194 0.00587 0.00000 0.03065 0.03079 1.72273 A14 1.62732 -0.00688 0.00000 -0.02435 -0.02446 1.60285 A15 1.75852 -0.00053 0.00000 -0.00776 -0.00794 1.75058 A16 2.08632 0.00019 0.00000 -0.00185 -0.00164 2.08468 A17 2.08687 0.00034 0.00000 0.00456 0.00450 2.09137 A18 2.03356 -0.00001 0.00000 -0.00270 -0.00288 2.03068 A19 2.14348 -0.00073 0.00000 -0.00796 -0.00814 2.13533 A20 2.05841 -0.00080 0.00000 -0.00126 -0.00124 2.05717 A21 2.05904 0.00058 0.00000 0.00484 0.00479 2.06383 A22 2.08955 0.00066 0.00000 0.00342 0.00332 2.09288 A23 2.08938 0.00108 0.00000 0.01004 0.01002 2.09940 A24 2.03296 -0.00019 0.00000 -0.00276 -0.00310 2.02986 A25 1.46714 0.00197 0.00000 0.01208 0.01246 1.47959 A26 1.86563 -0.00604 0.00000 -0.04107 -0.04166 1.82397 A27 1.82255 0.00480 0.00000 0.02349 0.02217 1.84472 A28 1.75660 0.00388 0.00000 0.00954 0.00955 1.76615 A29 2.75881 0.00012 0.00000 -0.01012 -0.01088 2.74792 A30 2.51836 -0.00092 0.00000 -0.00597 -0.00608 2.51228 A31 1.03481 -0.00462 0.00000 -0.02808 -0.02829 1.00651 A32 1.48956 0.00362 0.00000 0.02156 0.02168 1.51124 A33 1.71441 0.00407 0.00000 0.00969 0.00990 1.72431 A34 1.58462 -0.00694 0.00000 -0.02962 -0.02961 1.55501 A35 1.76458 -0.00133 0.00000 -0.00843 -0.00867 1.75592 D1 -0.16909 -0.00206 0.00000 -0.00977 -0.00995 -0.17904 D2 3.05089 -0.00067 0.00000 -0.00014 0.00002 3.05091 D3 -2.80251 -0.00239 0.00000 -0.02218 -0.02290 -2.82541 D4 0.41748 -0.00100 0.00000 -0.01255 -0.01294 0.40454 D5 -1.73908 0.00773 0.00000 0.04457 0.04469 -1.69439 D6 2.57597 0.00608 0.00000 0.05430 0.05448 2.63045 D7 -0.07807 0.00336 0.00000 0.03284 0.03308 -0.04499 D8 1.32353 0.00651 0.00000 0.03545 0.03530 1.35882 D9 -0.64461 0.00487 0.00000 0.04517 0.04509 -0.59952 D10 2.98454 0.00214 0.00000 0.02372 0.02369 3.00823 D11 -0.02672 0.00031 0.00000 0.00595 0.00601 -0.02071 D12 2.07266 0.00011 0.00000 0.00401 0.00387 2.07653 D13 -2.15510 -0.00167 0.00000 -0.00600 -0.00595 -2.16104 D14 2.08704 0.00231 0.00000 0.01605 0.01589 2.10293 D15 -2.09676 0.00211 0.00000 0.01412 0.01375 -2.08301 D16 -0.04133 0.00033 0.00000 0.00411 0.00393 -0.03740 D17 -2.08398 -0.00064 0.00000 -0.00280 -0.00249 -2.08647 D18 0.01541 -0.00084 0.00000 -0.00473 -0.00464 0.01077 D19 2.07084 -0.00263 0.00000 -0.01474 -0.01445 2.05638 D20 1.32495 -0.00760 0.00000 -0.02945 -0.02952 1.29542 D21 -1.58669 -0.00284 0.00000 -0.00785 -0.00802 -1.59471 D22 -0.38065 -0.00306 0.00000 -0.01870 -0.01871 -0.39935 D23 2.99090 0.00170 0.00000 0.00290 0.00280 2.99370 D24 -3.09820 -0.00443 0.00000 -0.01806 -0.01795 -3.11614 D25 0.27335 0.00033 0.00000 0.00354 0.00356 0.27691 D26 0.29406 0.00406 0.00000 0.01599 0.01593 0.30999 D27 3.02527 0.00826 0.00000 0.04470 0.04460 3.06988 D28 -3.07757 -0.00087 0.00000 -0.00638 -0.00641 -3.08398 D29 -0.34635 0.00333 0.00000 0.02234 0.02226 -0.32409 D30 1.67829 -0.00786 0.00000 -0.04959 -0.04998 1.62831 D31 -1.38491 -0.00647 0.00000 -0.03996 -0.04001 -1.42492 D32 0.09243 -0.00151 0.00000 -0.01159 -0.01134 0.08109 D33 -2.00544 -0.00137 0.00000 -0.01085 -0.01045 -2.01589 D34 2.23217 0.00056 0.00000 -0.00029 -0.00009 2.23208 D35 1.99018 0.00843 0.00000 0.04301 0.04259 2.03277 D36 -0.10769 0.00856 0.00000 0.04375 0.04348 -0.06421 D37 -2.15327 0.01050 0.00000 0.05431 0.05384 -2.09944 D38 -1.77719 -0.00822 0.00000 -0.04970 -0.04975 -1.82694 D39 2.40813 -0.00808 0.00000 -0.04896 -0.04886 2.35926 D40 0.36255 -0.00615 0.00000 -0.03840 -0.03851 0.32404 D41 2.48930 0.00544 0.00000 0.05194 0.05224 2.54154 D42 -0.16473 0.00271 0.00000 0.03049 0.03084 -0.13389 D43 2.09797 0.01092 0.00000 0.11066 0.11004 2.20801 D44 -0.55606 0.00819 0.00000 0.08921 0.08864 -0.46742 D45 -1.37554 0.00965 0.00000 0.04422 0.04408 -1.33146 D46 1.53602 0.00471 0.00000 0.02186 0.02174 1.55776 Item Value Threshold Converged? Maximum Force 0.011569 0.000450 NO RMS Force 0.004686 0.000300 NO Maximum Displacement 0.098093 0.001800 NO RMS Displacement 0.029575 0.001200 NO Predicted change in Energy=-1.210336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985425 0.191255 0.248558 2 6 0 -1.172210 -0.055060 1.298912 3 6 0 -0.848141 0.741127 2.378933 4 6 0 1.128552 1.388138 1.247474 5 6 0 0.972331 0.623963 0.097465 6 6 0 0.069835 0.945696 -0.877362 7 1 0 -2.559852 1.079572 0.378994 8 1 0 -0.636299 -0.992353 1.248226 9 1 0 1.405555 -0.360296 0.085248 10 1 0 -0.338894 1.936969 -0.922193 11 1 0 0.022131 0.370631 -1.781434 12 1 0 -2.256217 -0.728878 -0.228628 13 1 0 -0.596003 0.293549 3.319749 14 1 0 -1.252871 1.737863 2.419165 15 1 0 0.828860 2.418098 1.240922 16 1 0 1.865433 1.111575 1.975482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351012 0.000000 3 C 2.476746 1.380355 0.000000 4 C 3.482415 2.716426 2.367729 0.000000 5 C 2.993057 2.550216 2.921120 1.389564 0.000000 6 C 2.461904 2.698213 3.389393 2.414863 1.366858 7 H 1.065874 2.014743 2.654101 3.801814 3.572555 8 H 2.054362 1.080873 2.080463 2.963349 2.554294 9 H 3.439422 2.865488 3.399010 2.117668 1.075452 10 H 2.670064 3.097725 3.547788 2.676204 2.117309 11 H 2.860651 3.331094 4.266531 3.381385 2.120688 12 H 1.071297 1.990597 3.308015 4.256441 3.515685 13 H 3.372413 2.130100 1.071930 2.909731 3.598882 14 H 2.764086 2.115667 1.076525 2.677003 3.403320 15 H 3.723415 3.181847 2.630519 1.072696 2.132369 16 H 4.319532 3.323561 2.768300 1.072136 2.135964 6 7 8 9 10 6 C 0.000000 7 H 2.917465 0.000000 8 H 2.961889 2.957785 0.000000 9 H 2.101519 4.228942 2.433348 0.000000 10 H 1.073168 2.713092 3.657881 3.055399 0.000000 11 H 1.072530 3.440448 3.386753 2.435696 1.822649 12 H 2.938634 1.931810 2.207861 3.693636 3.356173 13 H 4.299346 3.622509 2.438518 3.859500 4.556424 14 H 3.639254 2.510746 3.034029 4.112987 3.469823 15 H 2.689092 3.744053 3.711862 3.063924 2.504836 16 H 3.374967 4.704565 3.348742 2.439441 3.733209 11 12 13 14 15 11 H 0.000000 12 H 2.968332 0.000000 13 H 5.139075 4.048783 0.000000 14 H 4.597824 3.755306 1.824436 0.000000 15 H 3.738659 4.645507 3.296280 2.486881 0.000000 16 H 4.249843 5.023282 2.921452 3.211371 1.822379 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 1.388265 -1.136316 0.147700 2 6 0 1.165575 0.068645 -0.421254 3 6 0 1.095638 1.323081 0.150481 4 6 0 -1.263132 1.121022 0.189364 5 6 0 -1.376738 -0.131079 -0.402433 6 6 0 -1.066514 -1.284735 0.261751 7 1 0 1.698304 -1.054608 1.164207 8 1 0 0.934596 0.036709 -1.476676 9 1 0 -1.489639 -0.173615 -1.471096 10 1 0 -0.999790 -1.284217 1.332843 11 1 0 -1.228544 -2.237243 -0.203862 12 1 0 1.687023 -1.844216 -0.598825 13 1 0 1.374919 2.188429 -0.417153 14 1 0 1.191413 1.403811 1.219693 15 1 0 -1.287039 1.202987 1.258657 16 1 0 -1.539805 1.998256 -0.361442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4954640 3.4759516 2.2619504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8350097878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.561847678 A.U. after 12 cycles Convg = 0.8073D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021995908 -0.002954118 0.029109937 2 6 -0.013565190 -0.030138427 0.029895301 3 6 0.014998040 0.018510396 -0.022564317 4 6 -0.015163975 -0.010281744 0.009273422 5 6 0.007881593 0.011985983 -0.010651442 6 6 0.009987182 0.000028661 -0.000469545 7 1 -0.013601011 0.001880368 -0.021771448 8 1 -0.006671215 -0.002335891 0.006920917 9 1 0.003291274 0.001856781 -0.001923382 10 1 -0.001579758 -0.000789349 -0.000126133 11 1 -0.005505310 -0.001989124 0.001830231 12 1 -0.009351577 0.014469289 -0.023443569 13 1 0.013045024 0.001256349 -0.002789934 14 1 -0.004909292 -0.002312315 0.004676988 15 1 -0.000111256 0.000017324 0.000893262 16 1 -0.000740435 0.000795816 0.001139710 ------------------------------------------------------------------- Cartesian Forces: Max 0.030138427 RMS 0.012199092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010239980 RMS 0.003987881 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.26777 0.00751 0.00780 0.01789 0.02011 Eigenvalues --- 0.02126 0.03330 0.04169 0.04440 0.04887 Eigenvalues --- 0.05672 0.05856 0.06194 0.06842 0.07338 Eigenvalues --- 0.07688 0.07925 0.08132 0.08337 0.08960 Eigenvalues --- 0.09204 0.09892 0.12886 0.15456 0.15690 Eigenvalues --- 0.17260 0.18001 0.21465 0.28505 0.33247 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37051 0.37105 0.37150 0.38014 0.38685 Eigenvalues --- 0.40694 0.440771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D9 D41 1 0.59160 -0.45496 -0.21853 -0.21435 -0.20991 A25 D4 R9 R4 D43 1 -0.14723 -0.12375 0.12196 0.11772 -0.11699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01090 -0.08958 0.00849 -0.26777 2 R2 -0.03001 0.01475 0.02222 0.00751 3 R3 -0.01328 -0.02731 0.02037 0.00780 4 R4 -0.05795 0.11772 0.00058 0.01789 5 R5 0.00178 -0.05759 -0.00412 0.02011 6 R6 0.43811 -0.45496 -0.00116 0.02126 7 R7 0.00131 0.00104 -0.01007 0.03330 8 R8 0.00251 -0.00545 -0.00646 0.04169 9 R9 -0.06610 0.12196 0.00549 0.04440 10 R10 0.00096 -0.00278 0.00312 0.04887 11 R11 0.00066 -0.00032 0.00210 0.05672 12 R12 0.02412 -0.11183 -0.00758 0.05856 13 R13 0.00186 -0.01021 0.00398 0.06194 14 R14 0.00373 -0.00180 0.00738 0.06842 15 R15 0.00249 0.00000 -0.00032 0.07338 16 R16 -0.41864 0.59160 0.00245 0.07688 17 R17 -0.14855 -0.04087 0.00026 0.07925 18 R18 -0.17807 -0.01311 -0.00159 0.08132 19 A1 -0.10772 0.02058 -0.00315 0.08337 20 A2 -0.13727 0.06599 0.00787 0.08960 21 A3 0.13033 0.00215 -0.00667 0.09204 22 A4 -0.04339 0.05174 0.00531 0.09892 23 A5 0.04262 -0.06483 0.00304 0.12886 24 A6 -0.00045 0.01361 0.00042 0.15456 25 A7 -0.06215 0.11281 0.00231 0.15690 26 A8 0.05814 -0.06092 -0.00128 0.17260 27 A9 0.01875 -0.02682 -0.00091 0.18001 28 A10 -0.09869 0.04561 0.00293 0.21465 29 A11 0.00152 -0.00673 0.00516 0.28505 30 A12 -0.00294 0.01671 0.00024 0.33247 31 A13 -0.07927 0.09308 -0.00021 0.36018 32 A14 -0.02383 0.01357 -0.00010 0.36347 33 A15 -0.03723 0.06466 0.00007 0.36770 34 A16 0.02173 -0.03559 0.00009 0.36878 35 A17 0.03571 -0.04075 0.00005 0.36965 36 A18 0.00073 0.00507 0.00050 0.37051 37 A19 -0.00207 0.03067 0.00012 0.37105 38 A20 0.00293 -0.01832 0.00008 0.37150 39 A21 -0.00373 -0.00941 -0.00010 0.38014 40 A22 -0.01480 -0.00126 -0.00105 0.38685 41 A23 -0.02067 0.01493 0.00037 0.40694 42 A24 -0.01212 0.02040 -0.00724 0.44077 43 A25 0.13305 -0.14723 0.000001000.00000 44 A26 -0.05032 0.01690 0.000001000.00000 45 A27 0.08182 -0.04195 0.000001000.00000 46 A28 -0.08023 0.04480 0.000001000.00000 47 A29 -0.03443 0.06802 0.000001000.00000 48 A30 0.08069 -0.05841 0.000001000.00000 49 A31 0.06958 0.00506 0.000001000.00000 50 A32 0.01637 -0.06730 0.000001000.00000 51 A33 0.05612 -0.04372 0.000001000.00000 52 A34 0.03072 -0.06744 0.000001000.00000 53 A35 0.04081 0.01822 0.000001000.00000 54 D1 -0.01545 0.02083 0.000001000.00000 55 D2 0.00188 0.01344 0.000001000.00000 56 D3 0.11672 -0.11636 0.000001000.00000 57 D4 0.13406 -0.12375 0.000001000.00000 58 D5 0.13349 -0.10837 0.000001000.00000 59 D6 0.27537 -0.21853 0.000001000.00000 60 D7 0.10208 -0.05571 0.000001000.00000 61 D8 0.11792 -0.10419 0.000001000.00000 62 D9 0.25980 -0.21435 0.000001000.00000 63 D10 0.08651 -0.05153 0.000001000.00000 64 D11 -0.00446 0.00643 0.000001000.00000 65 D12 0.00303 -0.01546 0.000001000.00000 66 D13 -0.00631 0.00110 0.000001000.00000 67 D14 0.01352 -0.00433 0.000001000.00000 68 D15 0.02101 -0.02622 0.000001000.00000 69 D16 0.01167 -0.00966 0.000001000.00000 70 D17 -0.01840 0.02459 0.000001000.00000 71 D18 -0.01091 0.00270 0.000001000.00000 72 D19 -0.02025 0.01926 0.000001000.00000 73 D20 -0.00261 -0.02726 0.000001000.00000 74 D21 0.01106 -0.03912 0.000001000.00000 75 D22 0.06700 -0.08986 0.000001000.00000 76 D23 0.08066 -0.10172 0.000001000.00000 77 D24 -0.08661 0.09693 0.000001000.00000 78 D25 -0.07294 0.08507 0.000001000.00000 79 D26 0.02653 -0.01523 0.000001000.00000 80 D27 -0.11885 0.09136 0.000001000.00000 81 D28 0.01373 -0.00452 0.000001000.00000 82 D29 -0.13165 0.10206 0.000001000.00000 83 D30 -0.01696 -0.01998 0.000001000.00000 84 D31 0.00037 -0.02737 0.000001000.00000 85 D32 -0.03710 0.00471 0.000001000.00000 86 D33 -0.03133 0.02057 0.000001000.00000 87 D34 -0.02826 0.01196 0.000001000.00000 88 D35 -0.11642 -0.00959 0.000001000.00000 89 D36 -0.11064 0.00626 0.000001000.00000 90 D37 -0.10758 -0.00234 0.000001000.00000 91 D38 0.07000 -0.02465 0.000001000.00000 92 D39 0.07578 -0.00879 0.000001000.00000 93 D40 0.07884 -0.01740 0.000001000.00000 94 D41 0.26307 -0.20991 0.000001000.00000 95 D42 0.08977 -0.04709 0.000001000.00000 96 D43 0.11149 -0.11699 0.000001000.00000 97 D44 -0.06180 0.04583 0.000001000.00000 98 D45 -0.03950 0.08963 0.000001000.00000 99 D46 -0.05230 0.10034 0.000001000.00000 RFO step: Lambda0=2.689569600D-04 Lambda=-3.01470937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02777523 RMS(Int)= 0.00101137 Iteration 2 RMS(Cart)= 0.00069368 RMS(Int)= 0.00033852 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00033852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55304 -0.00222 0.00000 -0.00311 -0.00246 2.55058 R2 2.01421 0.00125 0.00000 0.00223 0.00230 2.01651 R3 2.02446 0.00178 0.00000 0.00310 0.00307 2.02753 R4 2.60849 -0.00011 0.00000 0.00445 0.00459 2.61309 R5 2.04255 -0.00161 0.00000 0.00063 0.00063 2.04318 R6 4.47436 -0.00897 0.00000 -0.08888 -0.08897 4.38539 R7 2.02565 0.00010 0.00000 -0.00013 -0.00013 2.02552 R8 2.03434 -0.00012 0.00000 -0.00103 -0.00103 2.03330 R9 2.62589 0.00060 0.00000 0.00701 0.00685 2.63275 R10 2.02710 0.00004 0.00000 0.00022 0.00022 2.02733 R11 2.02604 0.00006 0.00000 0.00017 0.00017 2.02621 R12 2.58299 -0.00380 0.00000 -0.00617 -0.00637 2.57662 R13 2.03231 -0.00035 0.00000 0.00013 0.00013 2.03244 R14 2.02799 -0.00012 0.00000 0.00001 0.00001 2.02801 R15 2.02679 -0.00023 0.00000 -0.00025 -0.00025 2.02654 R16 4.65232 0.00783 0.00000 -0.01256 -0.01247 4.63986 R17 3.80731 0.00805 0.00000 0.04935 0.04930 3.85662 R18 3.76168 0.00635 0.00000 0.03873 0.03845 3.80014 A1 1.96189 0.00721 0.00000 0.04029 0.04035 2.00225 A2 1.91969 0.00534 0.00000 0.03022 0.02990 1.94959 A3 2.25764 -0.00950 0.00000 -0.05232 -0.05315 2.20450 A4 2.27111 0.00006 0.00000 -0.01440 -0.01472 2.25638 A5 2.00434 0.00148 0.00000 0.01290 0.01299 2.01733 A6 2.00475 -0.00163 0.00000 0.00050 0.00061 2.00537 A7 1.55052 0.00487 0.00000 0.03011 0.03072 1.58124 A8 2.09567 -0.00028 0.00000 0.00135 0.00153 2.09720 A9 2.06579 0.00045 0.00000 0.00562 0.00571 2.07150 A10 1.91468 -0.00134 0.00000 -0.02715 -0.02771 1.88696 A11 1.64960 -0.00480 0.00000 -0.01999 -0.02022 1.62938 A12 2.02888 0.00039 0.00000 0.00112 0.00064 2.02952 A13 1.72273 0.00496 0.00000 0.02413 0.02421 1.74694 A14 1.60285 -0.00465 0.00000 -0.01457 -0.01464 1.58821 A15 1.75058 0.00000 0.00000 -0.00560 -0.00570 1.74488 A16 2.08468 -0.00027 0.00000 -0.00305 -0.00292 2.08177 A17 2.09137 0.00019 0.00000 0.00453 0.00443 2.09580 A18 2.03068 -0.00017 0.00000 -0.00375 -0.00382 2.02686 A19 2.13533 -0.00058 0.00000 -0.00755 -0.00765 2.12768 A20 2.05717 -0.00057 0.00000 -0.00041 -0.00041 2.05676 A21 2.06383 0.00035 0.00000 0.00377 0.00370 2.06753 A22 2.09288 0.00032 0.00000 0.00139 0.00137 2.09425 A23 2.09940 0.00115 0.00000 0.00866 0.00861 2.10802 A24 2.02986 -0.00017 0.00000 -0.00305 -0.00324 2.02662 A25 1.47959 0.00101 0.00000 0.01807 0.01860 1.49819 A26 1.82397 -0.00567 0.00000 -0.04417 -0.04468 1.77929 A27 1.84472 0.00364 0.00000 0.02226 0.02070 1.86542 A28 1.76615 0.00264 0.00000 0.00241 0.00230 1.76845 A29 2.74792 -0.00029 0.00000 -0.01468 -0.01561 2.73231 A30 2.51228 -0.00101 0.00000 -0.00291 -0.00298 2.50930 A31 1.00651 -0.00375 0.00000 -0.02502 -0.02521 0.98130 A32 1.51124 0.00267 0.00000 0.02171 0.02183 1.53308 A33 1.72431 0.00268 0.00000 0.00852 0.00870 1.73301 A34 1.55501 -0.00556 0.00000 -0.02326 -0.02325 1.53176 A35 1.75592 -0.00099 0.00000 -0.00583 -0.00604 1.74988 D1 -0.17904 -0.00148 0.00000 -0.01387 -0.01432 -0.19336 D2 3.05091 -0.00015 0.00000 0.00057 0.00060 3.05152 D3 -2.82541 -0.00294 0.00000 -0.02408 -0.02489 -2.85031 D4 0.40454 -0.00161 0.00000 -0.00963 -0.00997 0.39457 D5 -1.69439 0.00603 0.00000 0.05030 0.05045 -1.64394 D6 2.63045 0.00466 0.00000 0.06333 0.06362 2.69407 D7 -0.04499 0.00322 0.00000 0.04396 0.04437 -0.00062 D8 1.35882 0.00483 0.00000 0.03636 0.03613 1.39495 D9 -0.59952 0.00346 0.00000 0.04939 0.04930 -0.55023 D10 3.00823 0.00202 0.00000 0.03002 0.03005 3.03828 D11 -0.02071 0.00064 0.00000 0.00829 0.00826 -0.01245 D12 2.07653 0.00008 0.00000 0.00537 0.00529 2.08182 D13 -2.16104 -0.00112 0.00000 -0.00241 -0.00242 -2.16346 D14 2.10293 0.00206 0.00000 0.01669 0.01647 2.11940 D15 -2.08301 0.00150 0.00000 0.01377 0.01349 -2.06952 D16 -0.03740 0.00030 0.00000 0.00599 0.00578 -0.03162 D17 -2.08647 -0.00011 0.00000 0.00067 0.00086 -2.08561 D18 0.01077 -0.00067 0.00000 -0.00225 -0.00212 0.00865 D19 2.05638 -0.00187 0.00000 -0.01003 -0.00983 2.04656 D20 1.29542 -0.00594 0.00000 -0.02484 -0.02493 1.27049 D21 -1.59471 -0.00234 0.00000 -0.00617 -0.00632 -1.60103 D22 -0.39935 -0.00336 0.00000 -0.02129 -0.02130 -0.42066 D23 2.99370 0.00024 0.00000 -0.00263 -0.00269 2.99100 D24 -3.11614 -0.00267 0.00000 -0.01440 -0.01434 -3.13049 D25 0.27691 0.00093 0.00000 0.00427 0.00427 0.28118 D26 0.30999 0.00298 0.00000 0.01393 0.01390 0.32389 D27 3.06988 0.00686 0.00000 0.03424 0.03415 3.10403 D28 -3.08398 -0.00076 0.00000 -0.00539 -0.00540 -3.08938 D29 -0.32409 0.00312 0.00000 0.01493 0.01485 -0.30924 D30 1.62831 -0.00717 0.00000 -0.05417 -0.05463 1.57369 D31 -1.42492 -0.00585 0.00000 -0.03973 -0.03970 -1.46462 D32 0.08109 -0.00136 0.00000 -0.01223 -0.01180 0.06929 D33 -2.01589 -0.00094 0.00000 -0.01030 -0.00981 -2.02570 D34 2.23208 0.00043 0.00000 -0.00205 -0.00169 2.23039 D35 2.03277 0.00630 0.00000 0.03354 0.03327 2.06604 D36 -0.06421 0.00673 0.00000 0.03547 0.03526 -0.02896 D37 -2.09944 0.00809 0.00000 0.04372 0.04339 -2.05605 D38 -1.82694 -0.00718 0.00000 -0.04846 -0.04863 -1.87557 D39 2.35926 -0.00676 0.00000 -0.04653 -0.04664 2.31262 D40 0.32404 -0.00539 0.00000 -0.03828 -0.03851 0.28553 D41 2.54154 0.00428 0.00000 0.05899 0.05931 2.60085 D42 -0.13389 0.00285 0.00000 0.03962 0.04007 -0.09383 D43 2.20801 0.01024 0.00000 0.12117 0.12020 2.32822 D44 -0.46742 0.00881 0.00000 0.10180 0.10096 -0.36646 D45 -1.33146 0.00785 0.00000 0.03587 0.03573 -1.29572 D46 1.55776 0.00411 0.00000 0.01655 0.01644 1.57420 Item Value Threshold Converged? Maximum Force 0.010240 0.000450 NO RMS Force 0.003988 0.000300 NO Maximum Displacement 0.098297 0.001800 NO RMS Displacement 0.027910 0.001200 NO Predicted change in Energy=-1.008538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974965 0.188365 0.252648 2 6 0 -1.178394 -0.077086 1.309398 3 6 0 -0.826310 0.740494 2.367556 4 6 0 1.107906 1.383999 1.258452 5 6 0 0.982533 0.631734 0.092537 6 6 0 0.071901 0.944902 -0.872750 7 1 0 -2.532226 1.095053 0.330507 8 1 0 -0.673980 -1.033117 1.285373 9 1 0 1.435347 -0.343624 0.072909 10 1 0 -0.359195 1.927150 -0.905141 11 1 0 0.014038 0.373861 -1.778619 12 1 0 -2.289156 -0.709892 -0.242912 13 1 0 -0.543986 0.311864 3.308543 14 1 0 -1.217440 1.742385 2.398565 15 1 0 0.789546 2.408488 1.258570 16 1 0 1.841168 1.117273 1.993875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349708 0.000000 3 C 2.469229 1.382786 0.000000 4 C 3.456194 2.713767 2.320647 0.000000 5 C 2.994830 2.579299 2.908514 1.393191 0.000000 6 C 2.455306 2.714676 3.368701 2.410007 1.363489 7 H 1.067091 2.040833 2.680565 3.767643 3.553143 8 H 2.061820 1.081206 2.083272 3.003048 2.634127 9 H 3.456234 2.903720 3.399384 2.120710 1.075523 10 H 2.640939 3.097133 3.512392 2.669932 2.115112 11 H 2.848962 3.340822 4.246336 3.382414 2.122664 12 H 1.072922 2.010946 3.325370 4.263626 3.551962 13 H 3.376604 2.133152 1.071862 2.842727 3.574252 14 H 2.755682 2.120915 1.075978 2.614485 3.375084 15 H 3.685560 3.170718 2.573528 1.072814 2.133948 16 H 4.296233 3.318547 2.719750 1.072223 2.141983 6 7 8 9 10 6 C 0.000000 7 H 2.872604 0.000000 8 H 3.020991 2.982273 0.000000 9 H 2.100846 4.228213 2.528780 0.000000 10 H 1.073175 2.634631 3.696028 3.055058 0.000000 11 H 1.072396 3.384079 3.441075 2.441938 1.820706 12 H 2.951208 1.909377 2.246981 3.755772 3.334260 13 H 4.273554 3.665403 2.432918 3.849254 4.516463 14 H 3.605534 2.534672 3.039401 4.098462 3.418362 15 H 2.683212 3.690608 3.739957 3.065448 2.496586 16 H 3.373063 4.679088 3.384098 2.447247 3.728511 11 12 13 14 15 11 H 0.000000 12 H 2.972813 0.000000 13 H 5.118051 4.086862 0.000000 14 H 4.564894 3.760271 1.824278 0.000000 15 H 3.737062 4.632187 3.221262 2.402348 0.000000 16 H 4.257085 5.039973 2.840070 3.147955 1.820390 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 1.392833 -1.116831 0.149803 2 6 0 1.183330 0.083529 -0.430676 3 6 0 1.057899 1.329570 0.155624 4 6 0 -1.251878 1.107844 0.189871 5 6 0 -1.385624 -0.145631 -0.403333 6 6 0 -1.053911 -1.293158 0.254125 7 1 0 1.655387 -1.073054 1.183163 8 1 0 1.002056 0.061547 -1.496351 9 1 0 -1.514521 -0.185227 -1.470370 10 1 0 -0.966328 -1.292444 1.323719 11 1 0 -1.196262 -2.250718 -0.207232 12 1 0 1.727887 -1.847929 -0.560406 13 1 0 1.299658 2.213295 -0.400675 14 1 0 1.129723 1.406132 1.226469 15 1 0 -1.262260 1.185717 1.259804 16 1 0 -1.531237 1.990745 -0.350599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4971068 3.4985640 2.2743497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0617285144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.571839338 A.U. after 12 cycles Convg = 0.7261D-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 0.014896180 -0.005923251 0.025287864 2 6 -0.017195417 -0.026432488 0.026789344 3 6 0.021059422 0.018873764 -0.022750445 4 6 -0.017459601 -0.009981744 0.012800366 5 6 0.004836782 0.010127351 -0.009604359 6 6 0.010583358 0.000731499 -0.001984466 7 1 -0.009356714 0.001538730 -0.017000759 8 1 -0.006406765 -0.001164212 0.005053612 9 1 0.003062208 0.001871508 -0.001934513 10 1 -0.001252161 -0.000644508 -0.000103082 11 1 -0.004367180 -0.002078401 0.001757694 12 1 -0.004568871 0.013598069 -0.020568299 13 1 0.010502181 0.000824065 -0.002642170 14 1 -0.005810826 -0.002644042 0.004659268 15 1 0.001259925 0.000428499 0.000027114 16 1 0.000217479 0.000875159 0.000212832 ------------------------------------------------------------------- Cartesian Forces: Max 0.026789344 RMS 0.011303262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011070207 RMS 0.003498019 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.26627 0.00714 0.00762 0.01796 0.02005 Eigenvalues --- 0.02106 0.03410 0.04205 0.04497 0.04878 Eigenvalues --- 0.05613 0.05919 0.06144 0.06753 0.07333 Eigenvalues --- 0.07668 0.07984 0.08098 0.08410 0.09014 Eigenvalues --- 0.09262 0.09812 0.13180 0.15377 0.15695 Eigenvalues --- 0.17647 0.18133 0.21241 0.28490 0.32901 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37211 0.38167 0.38732 Eigenvalues --- 0.40749 0.440761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D9 D41 1 0.58907 -0.47786 -0.20392 -0.20295 -0.19571 A25 D4 R9 D3 R4 1 -0.14311 -0.12633 0.12409 -0.12155 0.11843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00800 -0.08853 0.01383 -0.26627 2 R2 -0.03344 0.01636 0.02586 0.00714 3 R3 -0.01331 -0.02677 -0.00071 0.00762 4 R4 -0.05754 0.11843 0.00031 0.01796 5 R5 0.00181 -0.05725 -0.00355 0.02005 6 R6 0.43622 -0.47786 -0.00022 0.02106 7 R7 0.00131 0.00099 -0.00796 0.03410 8 R8 0.00249 -0.00569 -0.00542 0.04205 9 R9 -0.06670 0.12409 0.00475 0.04497 10 R10 0.00097 -0.00273 -0.00185 0.04878 11 R11 0.00067 -0.00029 0.00143 0.05613 12 R12 0.02251 -0.11228 -0.00573 0.05919 13 R13 0.00188 -0.01015 0.00385 0.06144 14 R14 0.00374 -0.00178 0.00573 0.06753 15 R15 0.00248 -0.00004 -0.00055 0.07333 16 R16 -0.42042 0.58907 0.00198 0.07668 17 R17 -0.14330 -0.03259 -0.00070 0.07984 18 R18 -0.17659 -0.00487 -0.00169 0.08098 19 A1 -0.10204 0.02661 0.00261 0.08410 20 A2 -0.13693 0.07351 0.00706 0.09014 21 A3 0.13811 -0.01605 -0.00167 0.09262 22 A4 -0.04473 0.04815 0.00461 0.09812 23 A5 0.04438 -0.06246 0.00216 0.13180 24 A6 -0.00105 0.01470 0.00026 0.15377 25 A7 -0.05941 0.11733 0.00155 0.15695 26 A8 0.05884 -0.05949 -0.00106 0.17647 27 A9 0.01761 -0.02413 -0.00047 0.18133 28 A10 -0.10168 0.04110 0.00185 0.21241 29 A11 0.00065 -0.01161 0.00335 0.28490 30 A12 -0.00559 0.01806 0.00039 0.32901 31 A13 -0.07822 0.09799 -0.00013 0.36018 32 A14 -0.02544 0.01101 -0.00006 0.36347 33 A15 -0.03704 0.06301 0.00013 0.36770 34 A16 0.02265 -0.03696 0.00009 0.36878 35 A17 0.03628 -0.04024 0.00006 0.36965 36 A18 0.00017 0.00445 0.00005 0.37105 37 A19 -0.00226 0.02934 0.00007 0.37150 38 A20 0.00284 -0.01857 0.00069 0.37211 39 A21 -0.00391 -0.00863 -0.00050 0.38167 40 A22 -0.01356 -0.00187 -0.00032 0.38732 41 A23 -0.02003 0.01671 0.00103 0.40749 42 A24 -0.01094 0.01887 -0.00485 0.44076 43 A25 0.13525 -0.14311 0.000001000.00000 44 A26 -0.05561 0.01001 0.000001000.00000 45 A27 0.08000 -0.03200 0.000001000.00000 46 A28 -0.07947 0.04422 0.000001000.00000 47 A29 -0.02943 0.05913 0.000001000.00000 48 A30 0.08047 -0.05902 0.000001000.00000 49 A31 0.06952 -0.00177 0.000001000.00000 50 A32 0.01601 -0.06100 0.000001000.00000 51 A33 0.05604 -0.04217 0.000001000.00000 52 A34 0.03019 -0.07303 0.000001000.00000 53 A35 0.04002 0.01729 0.000001000.00000 54 D1 -0.01532 0.01977 0.000001000.00000 55 D2 0.00145 0.01498 0.000001000.00000 56 D3 0.11683 -0.12155 0.000001000.00000 57 D4 0.13361 -0.12633 0.000001000.00000 58 D5 0.13389 -0.09589 0.000001000.00000 59 D6 0.27723 -0.20392 0.000001000.00000 60 D7 0.10288 -0.04589 0.000001000.00000 61 D8 0.11945 -0.09492 0.000001000.00000 62 D9 0.26279 -0.20295 0.000001000.00000 63 D10 0.08844 -0.04492 0.000001000.00000 64 D11 -0.00541 0.00980 0.000001000.00000 65 D12 0.00268 -0.01360 0.000001000.00000 66 D13 -0.00639 0.00003 0.000001000.00000 67 D14 0.01231 0.00095 0.000001000.00000 68 D15 0.02040 -0.02246 0.000001000.00000 69 D16 0.01133 -0.00883 0.000001000.00000 70 D17 -0.01878 0.02598 0.000001000.00000 71 D18 -0.01070 0.00258 0.000001000.00000 72 D19 -0.01976 0.01621 0.000001000.00000 73 D20 -0.00421 -0.03328 0.000001000.00000 74 D21 0.01048 -0.04072 0.000001000.00000 75 D22 0.06588 -0.09450 0.000001000.00000 76 D23 0.08057 -0.10194 0.000001000.00000 77 D24 -0.08772 0.09346 0.000001000.00000 78 D25 -0.07304 0.08602 0.000001000.00000 79 D26 0.02719 -0.01192 0.000001000.00000 80 D27 -0.11792 0.10007 0.000001000.00000 81 D28 0.01343 -0.00586 0.000001000.00000 82 D29 -0.13169 0.10613 0.000001000.00000 83 D30 -0.01679 -0.03386 0.000001000.00000 84 D31 -0.00002 -0.03864 0.000001000.00000 85 D32 -0.03560 -0.00055 0.000001000.00000 86 D33 -0.02964 0.01559 0.000001000.00000 87 D34 -0.02584 0.00894 0.000001000.00000 88 D35 -0.11384 -0.00172 0.000001000.00000 89 D36 -0.10789 0.01443 0.000001000.00000 90 D37 -0.10408 0.00777 0.000001000.00000 91 D38 0.06409 -0.03355 0.000001000.00000 92 D39 0.07005 -0.01741 0.000001000.00000 93 D40 0.07386 -0.02406 0.000001000.00000 94 D41 0.26509 -0.19571 0.000001000.00000 95 D42 0.09074 -0.03768 0.000001000.00000 96 D43 0.11777 -0.08504 0.000001000.00000 97 D44 -0.05658 0.07299 0.000001000.00000 98 D45 -0.03837 0.09863 0.000001000.00000 99 D46 -0.05214 0.10468 0.000001000.00000 RFO step: Lambda0=7.164690256D-04 Lambda=-2.49084651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02590348 RMS(Int)= 0.00112492 Iteration 2 RMS(Cart)= 0.00071385 RMS(Int)= 0.00038364 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00038364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55058 -0.00232 0.00000 0.00010 0.00066 2.55124 R2 2.01651 0.00132 0.00000 0.00230 0.00224 2.01875 R3 2.02753 0.00094 0.00000 0.00195 0.00185 2.02938 R4 2.61309 0.00130 0.00000 0.00275 0.00301 2.61609 R5 2.04318 -0.00207 0.00000 0.00001 0.00001 2.04320 R6 4.38539 -0.01107 0.00000 -0.07641 -0.07653 4.30886 R7 2.02552 0.00012 0.00000 0.00002 0.00002 2.02555 R8 2.03330 -0.00022 0.00000 -0.00106 -0.00106 2.03225 R9 2.63275 0.00221 0.00000 0.00448 0.00420 2.63695 R10 2.02733 0.00004 0.00000 0.00036 0.00036 2.02769 R11 2.02621 0.00008 0.00000 0.00028 0.00028 2.02649 R12 2.57662 -0.00360 0.00000 -0.00315 -0.00344 2.57318 R13 2.03244 -0.00037 0.00000 0.00014 0.00014 2.03258 R14 2.02801 -0.00008 0.00000 0.00011 0.00011 2.02812 R15 2.02654 -0.00014 0.00000 -0.00013 -0.00013 2.02640 R16 4.63986 0.00831 0.00000 -0.03457 -0.03446 4.60539 R17 3.85662 0.00578 0.00000 0.03962 0.03974 3.89635 R18 3.80014 0.00461 0.00000 0.03485 0.03465 3.83479 A1 2.00225 0.00559 0.00000 0.03112 0.03120 2.03344 A2 1.94959 0.00466 0.00000 0.02629 0.02604 1.97563 A3 2.20450 -0.00756 0.00000 -0.04461 -0.04503 2.15947 A4 2.25638 -0.00028 0.00000 -0.01833 -0.01872 2.23766 A5 2.01733 0.00080 0.00000 0.01272 0.01281 2.03014 A6 2.00537 -0.00063 0.00000 0.00401 0.00409 2.00946 A7 1.58124 0.00491 0.00000 0.02931 0.03016 1.61140 A8 2.09720 -0.00067 0.00000 0.00120 0.00140 2.09860 A9 2.07150 0.00035 0.00000 0.00455 0.00452 2.07602 A10 1.88696 -0.00130 0.00000 -0.02754 -0.02826 1.85871 A11 1.62938 -0.00378 0.00000 -0.01508 -0.01531 1.61407 A12 2.02952 0.00036 0.00000 0.00015 -0.00017 2.02935 A13 1.74694 0.00425 0.00000 0.01770 0.01772 1.76466 A14 1.58821 -0.00287 0.00000 -0.00568 -0.00574 1.58247 A15 1.74488 0.00045 0.00000 -0.00341 -0.00341 1.74147 A16 2.08177 -0.00067 0.00000 -0.00384 -0.00373 2.07803 A17 2.09580 -0.00001 0.00000 0.00388 0.00374 2.09954 A18 2.02686 -0.00019 0.00000 -0.00421 -0.00423 2.02263 A19 2.12768 -0.00033 0.00000 -0.00681 -0.00678 2.12090 A20 2.05676 -0.00045 0.00000 0.00036 0.00031 2.05706 A21 2.06753 0.00013 0.00000 0.00254 0.00243 2.06996 A22 2.09425 0.00003 0.00000 -0.00028 -0.00021 2.09404 A23 2.10802 0.00113 0.00000 0.00690 0.00681 2.11483 A24 2.02662 -0.00008 0.00000 -0.00296 -0.00303 2.02359 A25 1.49819 0.00055 0.00000 0.02547 0.02613 1.52433 A26 1.77929 -0.00523 0.00000 -0.04601 -0.04652 1.73277 A27 1.86542 0.00251 0.00000 0.01781 0.01597 1.88139 A28 1.76845 0.00163 0.00000 -0.00440 -0.00455 1.76390 A29 2.73231 -0.00053 0.00000 -0.01853 -0.01959 2.71272 A30 2.50930 -0.00101 0.00000 0.00021 0.00015 2.50945 A31 0.98130 -0.00290 0.00000 -0.02135 -0.02151 0.95979 A32 1.53308 0.00182 0.00000 0.02124 0.02133 1.55441 A33 1.73301 0.00158 0.00000 0.00712 0.00726 1.74027 A34 1.53176 -0.00437 0.00000 -0.01556 -0.01554 1.51622 A35 1.74988 -0.00059 0.00000 -0.00359 -0.00375 1.74612 D1 -0.19336 -0.00118 0.00000 -0.01861 -0.01923 -0.21259 D2 3.05152 0.00020 0.00000 0.00099 0.00094 3.05246 D3 -2.85031 -0.00348 0.00000 -0.02683 -0.02772 -2.87803 D4 0.39457 -0.00210 0.00000 -0.00723 -0.00755 0.38702 D5 -1.64394 0.00486 0.00000 0.05559 0.05578 -1.58816 D6 2.69407 0.00348 0.00000 0.06941 0.06978 2.76385 D7 -0.00062 0.00327 0.00000 0.05471 0.05526 0.05465 D8 1.39495 0.00356 0.00000 0.03653 0.03626 1.43121 D9 -0.55023 0.00217 0.00000 0.05035 0.05026 -0.49997 D10 3.03828 0.00197 0.00000 0.03565 0.03574 3.07402 D11 -0.01245 0.00090 0.00000 0.01008 0.00995 -0.00250 D12 2.08182 0.00011 0.00000 0.00710 0.00704 2.08885 D13 -2.16346 -0.00063 0.00000 0.00127 0.00121 -2.16225 D14 2.11940 0.00182 0.00000 0.01689 0.01663 2.13603 D15 -2.06952 0.00104 0.00000 0.01391 0.01372 -2.05581 D16 -0.03162 0.00030 0.00000 0.00808 0.00789 -0.02373 D17 -2.08561 0.00035 0.00000 0.00406 0.00411 -2.08150 D18 0.00865 -0.00043 0.00000 0.00108 0.00120 0.00985 D19 2.04656 -0.00117 0.00000 -0.00475 -0.00463 2.04193 D20 1.27049 -0.00464 0.00000 -0.02020 -0.02033 1.25016 D21 -1.60103 -0.00194 0.00000 -0.00407 -0.00421 -1.60525 D22 -0.42066 -0.00360 0.00000 -0.02296 -0.02300 -0.44366 D23 2.99100 -0.00090 0.00000 -0.00684 -0.00688 2.98412 D24 -3.13049 -0.00128 0.00000 -0.01110 -0.01111 3.14159 D25 0.28118 0.00143 0.00000 0.00503 0.00500 0.28618 D26 0.32389 0.00225 0.00000 0.01324 0.01323 0.33712 D27 3.10403 0.00568 0.00000 0.02436 0.02430 3.12833 D28 -3.08938 -0.00056 0.00000 -0.00332 -0.00333 -3.09271 D29 -0.30924 0.00287 0.00000 0.00780 0.00774 -0.30150 D30 1.57369 -0.00660 0.00000 -0.05715 -0.05761 1.51608 D31 -1.46462 -0.00522 0.00000 -0.03754 -0.03744 -1.50206 D32 0.06929 -0.00117 0.00000 -0.01144 -0.01085 0.05844 D33 -2.02570 -0.00055 0.00000 -0.00892 -0.00836 -2.03406 D34 2.23039 0.00035 0.00000 -0.00291 -0.00241 2.22798 D35 2.06604 0.00456 0.00000 0.02470 0.02452 2.09056 D36 -0.02896 0.00518 0.00000 0.02722 0.02701 -0.00195 D37 -2.05605 0.00609 0.00000 0.03324 0.03296 -2.02309 D38 -1.87557 -0.00631 0.00000 -0.04724 -0.04740 -1.92297 D39 2.31262 -0.00570 0.00000 -0.04472 -0.04492 2.26771 D40 0.28553 -0.00479 0.00000 -0.03870 -0.03896 0.24657 D41 2.60085 0.00320 0.00000 0.06280 0.06315 2.66400 D42 -0.09383 0.00300 0.00000 0.04810 0.04863 -0.04520 D43 2.32822 0.00939 0.00000 0.12721 0.12596 2.45418 D44 -0.36646 0.00919 0.00000 0.11252 0.11144 -0.25502 D45 -1.29572 0.00644 0.00000 0.02733 0.02721 -1.26851 D46 1.57420 0.00363 0.00000 0.01077 0.01065 1.58485 Item Value Threshold Converged? Maximum Force 0.011070 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.091768 0.001800 NO RMS Displacement 0.026084 0.001200 NO Predicted change in Energy=-8.196339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958775 0.185761 0.254007 2 6 0 -1.185080 -0.101139 1.322528 3 6 0 -0.808078 0.738279 2.356813 4 6 0 1.089005 1.381220 1.267412 5 6 0 0.987472 0.639188 0.090015 6 6 0 0.067938 0.944468 -0.866750 7 1 0 -2.493645 1.109907 0.287011 8 1 0 -0.712827 -1.073760 1.325099 9 1 0 1.455616 -0.328835 0.063987 10 1 0 -0.379646 1.919672 -0.888666 11 1 0 0.002792 0.377885 -1.774838 12 1 0 -2.310573 -0.688767 -0.260490 13 1 0 -0.495425 0.329590 3.297097 14 1 0 -1.192006 1.742602 2.378342 15 1 0 0.759474 2.402367 1.270013 16 1 0 1.820542 1.123409 2.007932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350057 0.000000 3 C 2.459913 1.384376 0.000000 4 C 3.427109 2.715122 2.280152 0.000000 5 C 2.985442 2.605217 2.893474 1.395416 0.000000 6 C 2.437068 2.730620 3.346831 2.405822 1.361667 7 H 1.068279 2.061860 2.695055 3.724269 3.518317 8 H 2.070271 1.081214 2.087341 3.045793 2.711207 9 H 3.458176 2.934118 3.394126 2.122951 1.075595 10 H 2.608792 3.101899 3.480284 2.663746 2.113402 11 H 2.828581 3.351743 4.225865 3.382576 2.124982 12 H 1.073904 2.029283 3.338297 4.263386 3.572593 13 H 3.379716 2.135433 1.071874 2.781360 3.546859 14 H 2.743079 2.124657 1.075420 2.562767 3.347250 15 H 3.651642 3.170424 2.531313 1.073005 2.133818 16 H 4.270676 3.317086 2.679494 1.072372 2.146365 6 7 8 9 10 6 C 0.000000 7 H 2.814292 0.000000 8 H 3.080105 3.002889 0.000000 9 H 2.100767 4.209083 2.616765 0.000000 10 H 1.073235 2.550868 3.737968 3.054753 0.000000 11 H 1.072326 3.319529 3.496998 2.447739 1.818974 12 H 2.948275 1.889048 2.283661 3.797238 3.305607 13 H 4.246537 3.696268 2.430109 3.833156 4.479105 14 H 3.571428 2.543271 3.044803 4.081297 3.371146 15 H 2.677583 3.635867 3.775469 3.065710 2.488069 16 H 3.371563 4.644778 3.422246 2.453793 3.723593 11 12 13 14 15 11 H 0.000000 12 H 2.963554 0.000000 13 H 5.096575 4.121679 0.000000 14 H 4.531985 3.758481 1.823716 0.000000 15 H 3.733927 4.617655 3.159153 2.339222 0.000000 16 H 4.262554 5.049340 2.766911 3.097749 1.818275 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 1.385414 -1.103316 0.152868 2 6 0 1.203536 0.096308 -0.439143 3 6 0 1.027980 1.330470 0.162955 4 6 0 -1.240232 1.098898 0.189108 5 6 0 -1.389393 -0.154280 -0.406274 6 6 0 -1.042080 -1.298079 0.245828 7 1 0 1.597485 -1.091081 1.199814 8 1 0 1.074116 0.086448 -1.512537 9 1 0 -1.527582 -0.191066 -1.472321 10 1 0 -0.942470 -1.297042 1.314430 11 1 0 -1.170313 -2.259032 -0.212439 12 1 0 1.749559 -1.856440 -0.520535 13 1 0 1.235765 2.230692 -0.380495 14 1 0 1.080133 1.398767 1.234937 15 1 0 -1.247901 1.171600 1.259619 16 1 0 -1.520146 1.987150 -0.342531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5011558 3.5271577 2.2901603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3850727376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.579935483 A.U. after 12 cycles Convg = 0.6712D-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 0.009609381 -0.008023730 0.021752945 2 6 -0.019833670 -0.021896175 0.023894838 3 6 0.025147829 0.017939152 -0.022199339 4 6 -0.018315479 -0.009533167 0.014521359 5 6 0.002773773 0.008768951 -0.008615738 6 6 0.010346000 0.001121827 -0.002995662 7 1 -0.006162501 0.001285059 -0.012832284 8 1 -0.006110984 -0.000256394 0.003529224 9 1 0.002848982 0.001873920 -0.001908150 10 1 -0.000841449 -0.000470856 -0.000197831 11 1 -0.003374977 -0.002126490 0.001662568 12 1 -0.000810178 0.012079292 -0.017957220 13 1 0.008115922 0.000515400 -0.002320574 14 1 -0.006429680 -0.002828463 0.004621244 15 1 0.002139365 0.000714168 -0.000476381 16 1 0.000897666 0.000837505 -0.000479000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025147829 RMS 0.010548891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011714805 RMS 0.003129158 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.26414 0.00672 0.00759 0.01802 0.01990 Eigenvalues --- 0.02097 0.03488 0.04229 0.04544 0.04912 Eigenvalues --- 0.05576 0.05931 0.06114 0.06680 0.07316 Eigenvalues --- 0.07630 0.07985 0.08125 0.08465 0.08993 Eigenvalues --- 0.09382 0.09728 0.13460 0.15303 0.15688 Eigenvalues --- 0.17988 0.18254 0.21063 0.28449 0.32610 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37289 0.38291 0.38832 Eigenvalues --- 0.40815 0.440641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D9 D6 D41 1 0.58181 -0.49939 -0.19118 -0.18649 -0.17990 A25 D3 D4 R9 A7 1 -0.13711 -0.12857 -0.12850 0.12558 0.12283 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00592 -0.08702 0.01716 -0.26414 2 R2 -0.03656 0.01784 0.02168 0.00672 3 R3 -0.01343 -0.02683 -0.00227 0.00759 4 R4 -0.05685 0.11897 0.00026 0.01802 5 R5 0.00178 -0.05704 -0.00272 0.01990 6 R6 0.43457 -0.49939 -0.00097 0.02097 7 R7 0.00131 0.00097 -0.00607 0.03488 8 R8 0.00243 -0.00595 0.00434 0.04229 9 R9 -0.06698 0.12558 0.00403 0.04544 10 R10 0.00099 -0.00265 -0.00093 0.04912 11 R11 0.00068 -0.00023 0.00108 0.05576 12 R12 0.02142 -0.11233 -0.00325 0.05931 13 R13 0.00187 -0.01008 0.00419 0.06114 14 R14 0.00378 -0.00175 0.00419 0.06680 15 R15 0.00252 -0.00006 -0.00073 0.07316 16 R16 -0.42272 0.58181 0.00152 0.07630 17 R17 -0.14068 -0.02564 -0.00126 0.07985 18 R18 -0.17687 0.00348 -0.00114 0.08125 19 A1 -0.09832 0.03129 -0.00237 0.08465 20 A2 -0.13813 0.08117 -0.00471 0.08993 21 A3 0.14544 -0.03209 -0.00013 0.09382 22 A4 -0.04591 0.04303 0.00367 0.09728 23 A5 0.04550 -0.05994 0.00131 0.13460 24 A6 -0.00116 0.01688 0.00020 0.15303 25 A7 -0.05749 0.12283 0.00094 0.15688 26 A8 0.05934 -0.05825 -0.00069 0.17988 27 A9 0.01652 -0.02210 -0.00001 0.18254 28 A10 -0.10392 0.03556 0.00114 0.21063 29 A11 0.00087 -0.01537 0.00226 0.28449 30 A12 -0.00773 0.01884 0.00058 0.32610 31 A13 -0.07828 0.10180 -0.00007 0.36018 32 A14 -0.02556 0.01051 -0.00004 0.36347 33 A15 -0.03639 0.06185 0.00018 0.36770 34 A16 0.02375 -0.03894 0.00008 0.36878 35 A17 0.03653 -0.03992 0.00006 0.36965 36 A18 0.00014 0.00316 0.00006 0.37105 37 A19 -0.00203 0.02795 0.00000 0.37150 38 A20 0.00281 -0.01864 0.00094 0.37289 39 A21 -0.00432 -0.00800 -0.00069 0.38291 40 A22 -0.01297 -0.00242 0.00027 0.38832 41 A23 -0.01984 0.01827 0.00147 0.40815 42 A24 -0.01013 0.01765 -0.00336 0.44064 43 A25 0.13707 -0.13711 0.000001000.00000 44 A26 -0.05865 0.00111 0.000001000.00000 45 A27 0.07766 -0.02403 0.000001000.00000 46 A28 -0.07918 0.04166 0.000001000.00000 47 A29 -0.02402 0.04807 0.000001000.00000 48 A30 0.08025 -0.05889 0.000001000.00000 49 A31 0.07025 -0.00816 0.000001000.00000 50 A32 0.01490 -0.05445 0.000001000.00000 51 A33 0.05481 -0.04044 0.000001000.00000 52 A34 0.03124 -0.07742 0.000001000.00000 53 A35 0.03978 0.01668 0.000001000.00000 54 D1 -0.01386 0.01592 0.000001000.00000 55 D2 0.00163 0.01599 0.000001000.00000 56 D3 0.11740 -0.12857 0.000001000.00000 57 D4 0.13289 -0.12850 0.000001000.00000 58 D5 0.13210 -0.08121 0.000001000.00000 59 D6 0.27655 -0.18649 0.000001000.00000 60 D7 0.10238 -0.03213 0.000001000.00000 61 D8 0.11959 -0.08589 0.000001000.00000 62 D9 0.26404 -0.19118 0.000001000.00000 63 D10 0.08987 -0.03681 0.000001000.00000 64 D11 -0.00632 0.01355 0.000001000.00000 65 D12 0.00225 -0.01116 0.000001000.00000 66 D13 -0.00628 0.00025 0.000001000.00000 67 D14 0.01082 0.00600 0.000001000.00000 68 D15 0.01939 -0.01871 0.000001000.00000 69 D16 0.01087 -0.00730 0.000001000.00000 70 D17 -0.01881 0.02795 0.000001000.00000 71 D18 -0.01024 0.00323 0.000001000.00000 72 D19 -0.01876 0.01464 0.000001000.00000 73 D20 -0.00448 -0.03821 0.000001000.00000 74 D21 0.01024 -0.04179 0.000001000.00000 75 D22 0.06495 -0.09966 0.000001000.00000 76 D23 0.07967 -0.10324 0.000001000.00000 77 D24 -0.08772 0.09089 0.000001000.00000 78 D25 -0.07300 0.08730 0.000001000.00000 79 D26 0.02678 -0.00861 0.000001000.00000 80 D27 -0.11856 0.10664 0.000001000.00000 81 D28 0.01308 -0.00663 0.000001000.00000 82 D29 -0.13226 0.10862 0.000001000.00000 83 D30 -0.01439 -0.05006 0.000001000.00000 84 D31 0.00110 -0.04999 0.000001000.00000 85 D32 -0.03353 -0.00533 0.000001000.00000 86 D33 -0.02749 0.01141 0.000001000.00000 87 D34 -0.02350 0.00624 0.000001000.00000 88 D35 -0.11307 0.00456 0.000001000.00000 89 D36 -0.10703 0.02130 0.000001000.00000 90 D37 -0.10305 0.01614 0.000001000.00000 91 D38 0.05994 -0.04353 0.000001000.00000 92 D39 0.06598 -0.02679 0.000001000.00000 93 D40 0.06996 -0.03195 0.000001000.00000 94 D41 0.26495 -0.17990 0.000001000.00000 95 D42 0.09078 -0.02554 0.000001000.00000 96 D43 0.12257 -0.05203 0.000001000.00000 97 D44 -0.05160 0.10234 0.000001000.00000 98 D45 -0.03925 0.10603 0.000001000.00000 99 D46 -0.05295 0.10801 0.000001000.00000 RFO step: Lambda0=1.110237272D-03 Lambda=-2.01707233D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.02447298 RMS(Int)= 0.00120677 Iteration 2 RMS(Cart)= 0.00074381 RMS(Int)= 0.00042375 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00042374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55124 -0.00234 0.00000 0.00280 0.00324 2.55448 R2 2.01875 0.00136 0.00000 0.00220 0.00207 2.02082 R3 2.02938 0.00034 0.00000 0.00096 0.00084 2.03023 R4 2.61609 0.00218 0.00000 0.00115 0.00149 2.61758 R5 2.04320 -0.00243 0.00000 -0.00052 -0.00052 2.04268 R6 4.30886 -0.01171 0.00000 -0.05967 -0.05980 4.24907 R7 2.02555 0.00014 0.00000 0.00017 0.00017 2.02571 R8 2.03225 -0.00025 0.00000 -0.00098 -0.00098 2.03127 R9 2.63695 0.00311 0.00000 0.00172 0.00136 2.63831 R10 2.02769 0.00002 0.00000 0.00045 0.00045 2.02814 R11 2.02649 0.00008 0.00000 0.00035 0.00035 2.02684 R12 2.57318 -0.00337 0.00000 -0.00036 -0.00072 2.57246 R13 2.03258 -0.00040 0.00000 0.00015 0.00015 2.03273 R14 2.02812 -0.00007 0.00000 0.00015 0.00015 2.02827 R15 2.02640 -0.00008 0.00000 -0.00003 -0.00003 2.02638 R16 4.60539 0.00842 0.00000 -0.05463 -0.05451 4.55088 R17 3.89635 0.00391 0.00000 0.03024 0.03046 3.92681 R18 3.83479 0.00332 0.00000 0.03184 0.03172 3.86651 A1 2.03344 0.00413 0.00000 0.02195 0.02207 2.05551 A2 1.97563 0.00411 0.00000 0.02307 0.02292 1.99854 A3 2.15947 -0.00586 0.00000 -0.03616 -0.03641 2.12306 A4 2.23766 -0.00042 0.00000 -0.02108 -0.02149 2.21617 A5 2.03014 0.00023 0.00000 0.01205 0.01211 2.04225 A6 2.00946 0.00004 0.00000 0.00660 0.00661 2.01607 A7 1.61140 0.00470 0.00000 0.02760 0.02862 1.64002 A8 2.09860 -0.00093 0.00000 0.00122 0.00143 2.10003 A9 2.07602 0.00025 0.00000 0.00311 0.00296 2.07897 A10 1.85871 -0.00101 0.00000 -0.02553 -0.02636 1.83235 A11 1.61407 -0.00294 0.00000 -0.01042 -0.01063 1.60344 A12 2.02935 0.00033 0.00000 -0.00089 -0.00107 2.02828 A13 1.76466 0.00372 0.00000 0.01196 0.01192 1.77658 A14 1.58247 -0.00164 0.00000 0.00057 0.00050 1.58296 A15 1.74147 0.00077 0.00000 -0.00166 -0.00157 1.73990 A16 2.07803 -0.00094 0.00000 -0.00385 -0.00371 2.07432 A17 2.09954 -0.00022 0.00000 0.00288 0.00269 2.10223 A18 2.02263 -0.00016 0.00000 -0.00412 -0.00413 2.01851 A19 2.12090 -0.00001 0.00000 -0.00548 -0.00529 2.11562 A20 2.05706 -0.00044 0.00000 0.00070 0.00058 2.05765 A21 2.06996 -0.00006 0.00000 0.00117 0.00098 2.07094 A22 2.09404 -0.00019 0.00000 -0.00157 -0.00142 2.09262 A23 2.11483 0.00105 0.00000 0.00499 0.00485 2.11968 A24 2.02359 0.00001 0.00000 -0.00273 -0.00274 2.02085 A25 1.52433 0.00047 0.00000 0.03339 0.03416 1.55848 A26 1.73277 -0.00474 0.00000 -0.04620 -0.04673 1.68605 A27 1.88139 0.00141 0.00000 0.01042 0.00834 1.88974 A28 1.76390 0.00090 0.00000 -0.01000 -0.01012 1.75378 A29 2.71272 -0.00065 0.00000 -0.02139 -0.02254 2.69018 A30 2.50945 -0.00099 0.00000 0.00291 0.00283 2.51228 A31 0.95979 -0.00217 0.00000 -0.01761 -0.01775 0.94204 A32 1.55441 0.00111 0.00000 0.02015 0.02021 1.57462 A33 1.74027 0.00071 0.00000 0.00562 0.00568 1.74596 A34 1.51622 -0.00334 0.00000 -0.00707 -0.00703 1.50919 A35 1.74612 -0.00020 0.00000 -0.00182 -0.00192 1.74420 D1 -0.21259 -0.00113 0.00000 -0.02410 -0.02480 -0.23739 D2 3.05246 0.00035 0.00000 0.00034 0.00023 3.05269 D3 -2.87803 -0.00394 0.00000 -0.03037 -0.03127 -2.90930 D4 0.38702 -0.00246 0.00000 -0.00593 -0.00623 0.38078 D5 -1.58816 0.00409 0.00000 0.06006 0.06028 -1.52788 D6 2.76385 0.00253 0.00000 0.07243 0.07285 2.83670 D7 0.05465 0.00337 0.00000 0.06377 0.06440 0.11905 D8 1.43121 0.00263 0.00000 0.03622 0.03593 1.46714 D9 -0.49997 0.00108 0.00000 0.04859 0.04851 -0.45146 D10 3.07402 0.00191 0.00000 0.03993 0.04006 3.11408 D11 -0.00250 0.00107 0.00000 0.01116 0.01090 0.00840 D12 2.08885 0.00019 0.00000 0.00885 0.00874 2.09760 D13 -2.16225 -0.00022 0.00000 0.00460 0.00448 -2.15777 D14 2.13603 0.00161 0.00000 0.01682 0.01654 2.15256 D15 -2.05581 0.00073 0.00000 0.01451 0.01438 -2.04143 D16 -0.02373 0.00032 0.00000 0.01026 0.01012 -0.01361 D17 -2.08150 0.00069 0.00000 0.00679 0.00670 -2.07480 D18 0.00985 -0.00019 0.00000 0.00448 0.00454 0.01439 D19 2.04193 -0.00060 0.00000 0.00023 0.00028 2.04221 D20 1.25016 -0.00367 0.00000 -0.01622 -0.01640 1.23376 D21 -1.60525 -0.00163 0.00000 -0.00210 -0.00225 -1.60749 D22 -0.44366 -0.00366 0.00000 -0.02285 -0.02292 -0.46658 D23 2.98412 -0.00162 0.00000 -0.00873 -0.00877 2.97535 D24 3.14159 -0.00028 0.00000 -0.00895 -0.00904 3.13254 D25 0.28618 0.00176 0.00000 0.00516 0.00511 0.29129 D26 0.33712 0.00183 0.00000 0.01439 0.01439 0.35151 D27 3.12833 0.00473 0.00000 0.01615 0.01614 -3.13872 D28 -3.09271 -0.00028 0.00000 0.00008 0.00006 -3.09264 D29 -0.30150 0.00261 0.00000 0.00185 0.00180 -0.29969 D30 1.51608 -0.00607 0.00000 -0.05842 -0.05886 1.45722 D31 -1.50206 -0.00458 0.00000 -0.03399 -0.03383 -1.53589 D32 0.05844 -0.00095 0.00000 -0.00965 -0.00892 0.04952 D33 -2.03406 -0.00022 0.00000 -0.00708 -0.00649 -2.04055 D34 2.22798 0.00034 0.00000 -0.00306 -0.00249 2.22550 D35 2.09056 0.00317 0.00000 0.01657 0.01642 2.10698 D36 -0.00195 0.00390 0.00000 0.01914 0.01886 0.01691 D37 -2.02309 0.00446 0.00000 0.02316 0.02286 -2.00023 D38 -1.92297 -0.00556 0.00000 -0.04591 -0.04593 -1.96890 D39 2.26771 -0.00484 0.00000 -0.04334 -0.04349 2.22422 D40 0.24657 -0.00428 0.00000 -0.03932 -0.03949 0.20708 D41 2.66400 0.00223 0.00000 0.06321 0.06358 2.72758 D42 -0.04520 0.00306 0.00000 0.05454 0.05513 0.00994 D43 2.45418 0.00845 0.00000 0.12908 0.12763 2.58181 D44 -0.25502 0.00928 0.00000 0.12042 0.11919 -0.13583 D45 -1.26851 0.00537 0.00000 0.01969 0.01959 -1.24892 D46 1.58485 0.00325 0.00000 0.00539 0.00526 1.59011 Item Value Threshold Converged? Maximum Force 0.011715 0.000450 NO RMS Force 0.003129 0.000300 NO Maximum Displacement 0.090247 0.001800 NO RMS Displacement 0.024686 0.001200 NO Predicted change in Energy=-6.510376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936829 0.183386 0.253246 2 6 0 -1.192966 -0.125987 1.338717 3 6 0 -0.793987 0.734564 2.348144 4 6 0 1.072741 1.379896 1.273590 5 6 0 0.987841 0.646442 0.088675 6 6 0 0.058361 0.944170 -0.860284 7 1 0 -2.445888 1.123815 0.249603 8 1 0 -0.752880 -1.112872 1.367242 9 1 0 1.467329 -0.315934 0.057069 10 1 0 -0.399557 1.914791 -0.874709 11 1 0 -0.011863 0.381694 -1.770527 12 1 0 -2.318437 -0.666153 -0.282373 13 1 0 -0.452987 0.346052 3.287228 14 1 0 -1.176332 1.739090 2.360612 15 1 0 0.737733 2.399511 1.276624 16 1 0 1.804506 1.129382 2.016656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351774 0.000000 3 C 2.449180 1.385162 0.000000 4 C 3.395622 2.721278 2.248509 0.000000 5 C 2.965670 2.629671 2.878867 1.396133 0.000000 6 C 2.408221 2.747119 3.326326 2.402550 1.361285 7 H 1.069374 2.077977 2.698920 3.673538 3.470487 8 H 2.079185 1.080941 2.092100 3.091206 2.785682 9 H 3.446171 2.959032 3.386166 2.124020 1.075674 10 H 2.575510 3.113443 3.454749 2.658752 2.112271 11 H 2.800086 3.364542 4.207100 3.382222 2.127471 12 H 1.074351 2.046069 3.347473 4.255282 3.576598 13 H 3.381315 2.137074 1.071961 2.729729 3.520932 14 H 2.727556 2.126748 1.074902 2.523681 3.322532 15 H 3.621021 3.179559 2.503272 1.073245 2.132376 16 H 4.242890 3.319698 2.649138 1.072560 2.148787 6 7 8 9 10 6 C 0.000000 7 H 2.745066 0.000000 8 H 3.138695 3.019630 0.000000 9 H 2.101092 4.174112 2.698331 0.000000 10 H 1.073314 2.465196 3.783904 3.054440 0.000000 11 H 1.072312 3.249023 3.553650 2.452509 1.817466 12 H 2.928530 1.871691 2.317705 3.817053 3.270205 13 H 4.221502 3.715338 2.429968 3.815726 4.448091 14 H 3.539850 2.539035 3.049555 4.064280 3.331899 15 H 2.673189 3.580170 3.816671 3.064844 2.481252 16 H 3.370476 4.603082 3.462609 2.458171 3.719509 11 12 13 14 15 11 H 0.000000 12 H 2.938175 0.000000 13 H 5.077081 4.152892 0.000000 14 H 4.501647 3.751662 1.822745 0.000000 15 H 3.730765 4.600972 3.110794 2.296700 0.000000 16 H 4.266262 5.050558 2.706333 3.061935 1.816282 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 1.360892 -1.102307 0.156399 2 6 0 1.227352 0.100658 -0.445543 3 6 0 1.013941 1.322125 0.171828 4 6 0 -1.223519 1.099998 0.186835 5 6 0 -1.390053 -0.150655 -0.410927 6 6 0 -1.038257 -1.294868 0.237236 7 1 0 1.521007 -1.115433 1.213637 8 1 0 1.150928 0.104319 -1.523773 9 1 0 -1.531521 -0.184193 -1.476730 10 1 0 -0.935941 -1.294681 1.305662 11 1 0 -1.162115 -2.257185 -0.219334 12 1 0 1.739978 -1.879840 -0.480754 13 1 0 1.198247 2.235729 -0.357756 14 1 0 1.050697 1.379472 1.244570 15 1 0 -1.236196 1.167874 1.257857 16 1 0 -1.497219 1.994230 -0.338353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064839 3.5587425 2.3074183 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7552163360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.586344722 A.U. after 12 cycles Convg = 0.6097D-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 0.005904547 -0.009168932 0.018309491 2 6 -0.020993016 -0.016887272 0.021178033 3 6 0.026962581 0.015936092 -0.020882937 4 6 -0.017768745 -0.008890887 0.014570031 5 6 0.001522122 0.007803289 -0.007474102 6 6 0.009295764 0.001167317 -0.003507982 7 1 -0.004002732 0.000964480 -0.009322826 8 1 -0.005748876 0.000393332 0.002303528 9 1 0.002627775 0.001840104 -0.001842348 10 1 -0.000366656 -0.000263517 -0.000385245 11 1 -0.002520689 -0.002116934 0.001545167 12 1 0.001879062 0.010237915 -0.015495777 13 1 0.006014683 0.000288504 -0.001901792 14 1 -0.006588176 -0.002830344 0.004485882 15 1 0.002502934 0.000825484 -0.000649653 16 1 0.001279421 0.000701369 -0.000929469 ------------------------------------------------------------------- Cartesian Forces: Max 0.026962581 RMS 0.009695031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011249376 RMS 0.002798778 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.26151 0.00642 0.00756 0.01806 0.01967 Eigenvalues --- 0.02097 0.03558 0.04247 0.04596 0.04980 Eigenvalues --- 0.05559 0.05857 0.06133 0.06624 0.07258 Eigenvalues --- 0.07609 0.07993 0.08159 0.08492 0.08960 Eigenvalues --- 0.09502 0.09644 0.13723 0.15236 0.15667 Eigenvalues --- 0.18280 0.18359 0.20935 0.28381 0.32381 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37322 0.38359 0.38971 Eigenvalues --- 0.40885 0.440361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D9 D6 D41 1 0.57074 -0.51683 -0.18060 -0.16835 -0.16436 D3 D44 D4 A25 A7 1 -0.13694 0.13051 -0.13032 -0.12968 0.12855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00440 -0.08518 0.01845 -0.26151 2 R2 -0.03937 0.01909 0.01797 0.00642 3 R3 -0.01388 -0.02729 -0.00128 0.00756 4 R4 -0.05607 0.11931 0.00033 0.01806 5 R5 0.00169 -0.05690 -0.00192 0.01967 6 R6 0.43420 -0.51683 -0.00111 0.02097 7 R7 0.00130 0.00099 -0.00444 0.03558 8 R8 0.00235 -0.00618 0.00325 0.04247 9 R9 -0.06699 0.12626 0.00337 0.04596 10 R10 0.00100 -0.00255 -0.00039 0.04980 11 R11 0.00069 -0.00016 0.00082 0.05559 12 R12 0.02082 -0.11197 -0.00164 0.05857 13 R13 0.00186 -0.01001 0.00352 0.06133 14 R14 0.00382 -0.00170 0.00281 0.06624 15 R15 0.00260 -0.00006 0.00075 0.07258 16 R16 -0.42526 0.57074 -0.00121 0.07609 17 R17 -0.14056 -0.02061 -0.00118 0.07993 18 R18 -0.17867 0.01116 -0.00072 0.08159 19 A1 -0.09653 0.03406 -0.00206 0.08492 20 A2 -0.14047 0.08832 -0.00277 0.08960 21 A3 0.15297 -0.04498 -0.00058 0.09502 22 A4 -0.04684 0.03718 -0.00276 0.09644 23 A5 0.04600 -0.05764 0.00066 0.13723 24 A6 -0.00083 0.01960 0.00017 0.15236 25 A7 -0.05676 0.12855 0.00048 0.15667 26 A8 0.05979 -0.05724 -0.00027 0.18280 27 A9 0.01552 -0.02103 0.00040 0.18359 28 A10 -0.10511 0.03003 0.00075 0.20935 29 A11 0.00205 -0.01771 0.00171 0.28381 30 A12 -0.00922 0.01905 0.00073 0.32381 31 A13 -0.07934 0.10418 -0.00003 0.36018 32 A14 -0.02454 0.01161 -0.00004 0.36347 33 A15 -0.03539 0.06121 0.00021 0.36770 34 A16 0.02486 -0.04102 0.00007 0.36878 35 A17 0.03648 -0.03992 0.00005 0.36965 36 A18 0.00050 0.00159 0.00005 0.37105 37 A19 -0.00158 0.02699 -0.00002 0.37150 38 A20 0.00293 -0.01871 -0.00111 0.37322 39 A21 -0.00484 -0.00773 -0.00079 0.38359 40 A22 -0.01307 -0.00265 0.00067 0.38971 41 A23 -0.02004 0.01932 0.00153 0.40885 42 A24 -0.00969 0.01687 -0.00251 0.44036 43 A25 0.13858 -0.12968 0.000001000.00000 44 A26 -0.05920 -0.00847 0.000001000.00000 45 A27 0.07491 -0.01924 0.000001000.00000 46 A28 -0.07931 0.03774 0.000001000.00000 47 A29 -0.01821 0.03565 0.000001000.00000 48 A30 0.08007 -0.05815 0.000001000.00000 49 A31 0.07170 -0.01350 0.000001000.00000 50 A32 0.01308 -0.04830 0.000001000.00000 51 A33 0.05249 -0.03868 0.000001000.00000 52 A34 0.03371 -0.08003 0.000001000.00000 53 A35 0.04016 0.01627 0.000001000.00000 54 D1 -0.01101 0.00971 0.000001000.00000 55 D2 0.00238 0.01633 0.000001000.00000 56 D3 0.11861 -0.13694 0.000001000.00000 57 D4 0.13200 -0.13032 0.000001000.00000 58 D5 0.12813 -0.06566 0.000001000.00000 59 D6 0.27320 -0.16835 0.000001000.00000 60 D7 0.10022 -0.01590 0.000001000.00000 61 D8 0.11842 -0.07792 0.000001000.00000 62 D9 0.26350 -0.18060 0.000001000.00000 63 D10 0.09052 -0.02815 0.000001000.00000 64 D11 -0.00720 0.01708 0.000001000.00000 65 D12 0.00179 -0.00844 0.000001000.00000 66 D13 -0.00597 0.00143 0.000001000.00000 67 D14 0.00908 0.01044 0.000001000.00000 68 D15 0.01806 -0.01508 0.000001000.00000 69 D16 0.01030 -0.00521 0.000001000.00000 70 D17 -0.01866 0.03013 0.000001000.00000 71 D18 -0.00967 0.00461 0.000001000.00000 72 D19 -0.01743 0.01448 0.000001000.00000 73 D20 -0.00363 -0.04175 0.000001000.00000 74 D21 0.01028 -0.04220 0.000001000.00000 75 D22 0.06445 -0.10454 0.000001000.00000 76 D23 0.07836 -0.10499 0.000001000.00000 77 D24 -0.08686 0.08908 0.000001000.00000 78 D25 -0.07294 0.08863 0.000001000.00000 79 D26 0.02547 -0.00522 0.000001000.00000 80 D27 -0.12058 0.11095 0.000001000.00000 81 D28 0.01276 -0.00654 0.000001000.00000 82 D29 -0.13329 0.10963 0.000001000.00000 83 D30 -0.00980 -0.06668 0.000001000.00000 84 D31 0.00360 -0.06005 0.000001000.00000 85 D32 -0.03101 -0.00888 0.000001000.00000 86 D33 -0.02500 0.00847 0.000001000.00000 87 D34 -0.02133 0.00428 0.000001000.00000 88 D35 -0.11385 0.00890 0.000001000.00000 89 D36 -0.10784 0.02626 0.000001000.00000 90 D37 -0.10416 0.02206 0.000001000.00000 91 D38 0.05752 -0.05324 0.000001000.00000 92 D39 0.06353 -0.03589 0.000001000.00000 93 D40 0.06720 -0.04009 0.000001000.00000 94 D41 0.26246 -0.16436 0.000001000.00000 95 D42 0.08948 -0.01191 0.000001000.00000 96 D43 0.12541 -0.02194 0.000001000.00000 97 D44 -0.04757 0.13051 0.000001000.00000 98 D45 -0.04189 0.11136 0.000001000.00000 99 D46 -0.05460 0.11005 0.000001000.00000 RFO step: Lambda0=1.295807745D-03 Lambda=-1.59657480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.02371693 RMS(Int)= 0.00124501 Iteration 2 RMS(Cart)= 0.00077164 RMS(Int)= 0.00044988 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00044988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55448 -0.00220 0.00000 0.00518 0.00548 2.55996 R2 2.02082 0.00131 0.00000 0.00193 0.00178 2.02261 R3 2.03023 -0.00009 0.00000 0.00010 -0.00001 2.03022 R4 2.61758 0.00251 0.00000 -0.00040 -0.00002 2.61756 R5 2.04268 -0.00264 0.00000 -0.00100 -0.00100 2.04168 R6 4.24907 -0.01125 0.00000 -0.04227 -0.04240 4.20667 R7 2.02571 0.00014 0.00000 0.00028 0.00028 2.02599 R8 2.03127 -0.00025 0.00000 -0.00084 -0.00084 2.03043 R9 2.63831 0.00332 0.00000 -0.00128 -0.00170 2.63661 R10 2.02814 0.00000 0.00000 0.00049 0.00049 2.02863 R11 2.02684 0.00007 0.00000 0.00036 0.00036 2.02721 R12 2.57246 -0.00301 0.00000 0.00215 0.00174 2.57420 R13 2.03273 -0.00042 0.00000 0.00016 0.00016 2.03289 R14 2.02827 -0.00008 0.00000 0.00013 0.00013 2.02840 R15 2.02638 -0.00004 0.00000 0.00006 0.00006 2.02644 R16 4.55088 0.00810 0.00000 -0.07169 -0.07157 4.47931 R17 3.92681 0.00249 0.00000 0.02193 0.02219 3.94899 R18 3.86651 0.00244 0.00000 0.02987 0.02984 3.89635 A1 2.05551 0.00291 0.00000 0.01353 0.01369 2.06920 A2 1.99854 0.00364 0.00000 0.02068 0.02066 2.01920 A3 2.12306 -0.00449 0.00000 -0.02847 -0.02871 2.09435 A4 2.21617 -0.00038 0.00000 -0.02249 -0.02288 2.19329 A5 2.04225 -0.00022 0.00000 0.01085 0.01086 2.05311 A6 2.01607 0.00041 0.00000 0.00814 0.00805 2.02412 A7 1.64002 0.00429 0.00000 0.02573 0.02683 1.66685 A8 2.10003 -0.00107 0.00000 0.00130 0.00153 2.10156 A9 2.07897 0.00015 0.00000 0.00166 0.00141 2.08038 A10 1.83235 -0.00061 0.00000 -0.02206 -0.02293 1.80942 A11 1.60344 -0.00228 0.00000 -0.00701 -0.00720 1.59624 A12 2.02828 0.00030 0.00000 -0.00180 -0.00186 2.02642 A13 1.77658 0.00328 0.00000 0.00726 0.00716 1.78374 A14 1.58296 -0.00093 0.00000 0.00343 0.00333 1.58629 A15 1.73990 0.00095 0.00000 -0.00047 -0.00030 1.73960 A16 2.07432 -0.00103 0.00000 -0.00291 -0.00270 2.07162 A17 2.10223 -0.00042 0.00000 0.00169 0.00146 2.10369 A18 2.01851 -0.00010 0.00000 -0.00356 -0.00357 2.01493 A19 2.11562 0.00033 0.00000 -0.00364 -0.00327 2.11235 A20 2.05765 -0.00050 0.00000 0.00057 0.00038 2.05802 A21 2.07094 -0.00023 0.00000 -0.00032 -0.00059 2.07035 A22 2.09262 -0.00034 0.00000 -0.00257 -0.00238 2.09024 A23 2.11968 0.00091 0.00000 0.00284 0.00264 2.12232 A24 2.02085 0.00010 0.00000 -0.00246 -0.00247 2.01838 A25 1.55848 0.00058 0.00000 0.04073 0.04156 1.60004 A26 1.68605 -0.00415 0.00000 -0.04401 -0.04451 1.64153 A27 1.88974 0.00040 0.00000 0.00095 -0.00126 1.88848 A28 1.75378 0.00049 0.00000 -0.01376 -0.01379 1.73999 A29 2.69018 -0.00067 0.00000 -0.02320 -0.02444 2.66574 A30 2.51228 -0.00097 0.00000 0.00473 0.00462 2.51690 A31 0.94204 -0.00162 0.00000 -0.01433 -0.01448 0.92757 A32 1.57462 0.00056 0.00000 0.01851 0.01856 1.59318 A33 1.74596 0.00011 0.00000 0.00448 0.00444 1.75039 A34 1.50919 -0.00245 0.00000 0.00171 0.00178 1.51097 A35 1.74420 0.00014 0.00000 -0.00036 -0.00039 1.74381 D1 -0.23739 -0.00128 0.00000 -0.03094 -0.03165 -0.26904 D2 3.05269 0.00029 0.00000 -0.00217 -0.00229 3.05040 D3 -2.90930 -0.00424 0.00000 -0.03473 -0.03557 -2.94487 D4 0.38078 -0.00266 0.00000 -0.00595 -0.00621 0.37457 D5 -1.52788 0.00356 0.00000 0.06364 0.06387 -1.46401 D6 2.83670 0.00181 0.00000 0.07294 0.07338 2.91007 D7 0.11905 0.00338 0.00000 0.07028 0.07095 0.19001 D8 1.46714 0.00197 0.00000 0.03549 0.03520 1.50235 D9 -0.45146 0.00022 0.00000 0.04479 0.04471 -0.40675 D10 3.11408 0.00178 0.00000 0.04213 0.04228 -3.12682 D11 0.00840 0.00112 0.00000 0.01130 0.01091 0.01931 D12 2.09760 0.00027 0.00000 0.01012 0.00995 2.10754 D13 -2.15777 0.00008 0.00000 0.00712 0.00693 -2.15084 D14 2.15256 0.00138 0.00000 0.01640 0.01609 2.16865 D15 -2.04143 0.00053 0.00000 0.01522 0.01512 -2.02631 D16 -0.01361 0.00034 0.00000 0.01222 0.01210 -0.00151 D17 -2.07480 0.00087 0.00000 0.00834 0.00815 -2.06666 D18 0.01439 0.00002 0.00000 0.00716 0.00718 0.02157 D19 2.04221 -0.00017 0.00000 0.00416 0.00416 2.04637 D20 1.23376 -0.00296 0.00000 -0.01350 -0.01374 1.22003 D21 -1.60749 -0.00139 0.00000 -0.00076 -0.00092 -1.60841 D22 -0.46658 -0.00349 0.00000 -0.02094 -0.02105 -0.48762 D23 2.97535 -0.00192 0.00000 -0.00820 -0.00823 2.96713 D24 3.13254 0.00031 0.00000 -0.00834 -0.00850 3.12404 D25 0.29129 0.00188 0.00000 0.00440 0.00432 0.29561 D26 0.35151 0.00168 0.00000 0.01790 0.01791 0.36942 D27 -3.13872 0.00395 0.00000 0.00999 0.01004 -3.12868 D28 -3.09264 0.00005 0.00000 0.00521 0.00516 -3.08748 D29 -0.29969 0.00232 0.00000 -0.00269 -0.00271 -0.30240 D30 1.45722 -0.00551 0.00000 -0.05846 -0.05888 1.39833 D31 -1.53589 -0.00394 0.00000 -0.02969 -0.02952 -1.56541 D32 0.04952 -0.00072 0.00000 -0.00744 -0.00666 0.04286 D33 -2.04055 0.00004 0.00000 -0.00525 -0.00469 -2.04524 D34 2.22550 0.00034 0.00000 -0.00303 -0.00247 2.22303 D35 2.10698 0.00208 0.00000 0.00918 0.00904 2.11602 D36 0.01691 0.00284 0.00000 0.01138 0.01101 0.02792 D37 -2.00023 0.00314 0.00000 0.01360 0.01323 -1.98700 D38 -1.96890 -0.00486 0.00000 -0.04424 -0.04401 -2.01291 D39 2.22422 -0.00410 0.00000 -0.04204 -0.04204 2.18218 D40 0.20708 -0.00380 0.00000 -0.03982 -0.03982 0.16726 D41 2.72758 0.00139 0.00000 0.06050 0.06088 2.78846 D42 0.00994 0.00296 0.00000 0.05784 0.05846 0.06840 D43 2.58181 0.00745 0.00000 0.12812 0.12656 2.70837 D44 -0.13583 0.00902 0.00000 0.12546 0.12413 -0.01170 D45 -1.24892 0.00455 0.00000 0.01380 0.01373 -1.23519 D46 1.59011 0.00292 0.00000 0.00111 0.00098 1.59109 Item Value Threshold Converged? Maximum Force 0.011249 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.101333 0.001800 NO RMS Displacement 0.023946 0.001200 NO Predicted change in Energy=-5.080993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909887 0.181360 0.250922 2 6 0 -1.202676 -0.150241 1.357732 3 6 0 -0.783717 0.729590 2.342119 4 6 0 1.059486 1.379976 1.276754 5 6 0 0.984563 0.653841 0.087726 6 6 0 0.043812 0.943587 -0.853892 7 1 0 -2.392265 1.136281 0.219023 8 1 0 -0.794404 -1.149124 1.410945 9 1 0 1.472260 -0.304318 0.051150 10 1 0 -0.418271 1.912354 -0.864954 11 1 0 -0.029512 0.383990 -1.765703 12 1 0 -2.312185 -0.642605 -0.308950 13 1 0 -0.417586 0.360555 3.279766 14 1 0 -1.168196 1.732894 2.346544 15 1 0 0.722125 2.399085 1.280470 16 1 0 1.793238 1.134624 2.019859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354672 0.000000 3 C 2.437606 1.385152 0.000000 4 C 3.362467 2.732306 2.226073 0.000000 5 C 2.937297 2.653956 2.866155 1.395233 0.000000 6 C 2.370347 2.764322 3.308336 2.400351 1.362208 7 H 1.070318 2.089718 2.694506 3.618393 3.413643 8 H 2.088097 1.080410 2.096847 3.138672 2.857677 9 H 3.422676 2.980969 3.377416 2.123520 1.075757 10 H 2.542919 3.132080 3.437703 2.655957 2.111729 11 H 2.764714 3.378988 4.190760 3.381487 2.129875 12 H 1.074346 2.061860 3.353700 4.239512 3.564642 13 H 3.381268 2.138105 1.072110 2.689427 3.498738 14 H 2.710903 2.127236 1.074459 2.496310 3.301664 15 H 3.592459 3.195292 2.486338 1.073503 2.130115 16 H 4.213192 3.326378 2.628422 1.072751 2.149011 6 7 8 9 10 6 C 0.000000 7 H 2.668848 0.000000 8 H 3.195550 3.032642 0.000000 9 H 2.101626 4.127718 2.774978 0.000000 10 H 1.073384 2.382005 3.833255 3.054012 0.000000 11 H 1.072345 3.176110 3.609237 2.455614 1.816144 12 H 2.892004 1.857310 2.349099 3.816560 3.228601 13 H 4.199994 3.724145 2.431792 3.799676 4.425696 14 H 3.512087 2.525993 3.053047 4.048589 3.302773 15 H 2.670971 3.524312 3.860916 3.063057 2.477954 16 H 3.369783 4.556474 3.504593 2.459552 3.717228 11 12 13 14 15 11 H 0.000000 12 H 2.895966 0.000000 13 H 5.060426 4.180278 0.000000 14 H 4.475122 3.742106 1.821437 0.000000 15 H 3.728906 4.580958 3.074367 2.270163 0.000000 16 H 4.268062 5.043451 2.659755 3.038872 1.814619 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 1.317009 -1.116806 0.159901 2 6 0 1.255200 0.091757 -0.448945 3 6 0 1.019658 1.302501 0.181345 4 6 0 -1.198450 1.114364 0.183015 5 6 0 -1.389196 -0.130960 -0.416534 6 6 0 -1.046661 -1.280748 0.228654 7 1 0 1.426031 -1.148565 1.224177 8 1 0 1.232174 0.108191 -1.528985 9 1 0 -1.529382 -0.160461 -1.482710 10 1 0 -0.951005 -1.283597 1.297763 11 1 0 -1.178406 -2.241982 -0.228070 12 1 0 1.691955 -1.923305 -0.442756 13 1 0 1.195260 2.225942 -0.334253 14 1 0 1.044025 1.348190 1.254555 15 1 0 -1.219850 1.179347 1.254336 16 1 0 -1.456161 2.015596 -0.338675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5129634 3.5911100 2.3245926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1430296383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.591328672 A.U. after 12 cycles Convg = 0.5696D-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 0.003546558 -0.009252082 0.014691360 2 6 -0.020409959 -0.011790187 0.018602747 3 6 0.026393205 0.013097184 -0.018792246 4 6 -0.015959699 -0.008001500 0.013255911 5 6 0.000978835 0.007029980 -0.006028208 6 6 0.007420107 0.000868665 -0.003575332 7 1 -0.002816262 0.000522326 -0.006429230 8 1 -0.005276710 0.000789540 0.001325367 9 1 0.002381064 0.001747997 -0.001736194 10 1 0.000131476 -0.000033548 -0.000631414 11 1 -0.001780738 -0.002026679 0.001386590 12 1 0.003517272 0.008277413 -0.013074849 13 1 0.004269600 0.000117472 -0.001461312 14 1 -0.006218738 -0.002636257 0.004198459 15 1 0.002434284 0.000777846 -0.000589582 16 1 0.001389705 0.000511828 -0.001142067 ------------------------------------------------------------------- Cartesian Forces: Max 0.026393205 RMS 0.008580101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009947044 RMS 0.002440517 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.25868 0.00627 0.00752 0.01807 0.01942 Eigenvalues --- 0.02101 0.03617 0.04263 0.04666 0.05061 Eigenvalues --- 0.05559 0.05747 0.06162 0.06592 0.07162 Eigenvalues --- 0.07625 0.08018 0.08177 0.08495 0.08923 Eigenvalues --- 0.09573 0.09610 0.13972 0.15175 0.15629 Eigenvalues --- 0.18438 0.18532 0.20862 0.28284 0.32211 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37334 0.38392 0.39111 Eigenvalues --- 0.40952 0.439921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D9 D44 D6 1 0.55816 -0.52918 -0.17240 0.15385 -0.15170 D41 D3 A7 D4 R9 1 -0.15089 -0.14567 0.13373 -0.13185 0.12622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00321 -0.08331 0.01778 -0.25868 2 R2 -0.04188 0.02004 0.01462 0.00627 3 R3 -0.01483 -0.02788 0.00023 0.00752 4 R4 -0.05535 0.11950 0.00044 0.01807 5 R5 0.00158 -0.05675 -0.00126 0.01942 6 R6 0.43543 -0.52918 -0.00094 0.02101 7 R7 0.00130 0.00101 -0.00309 0.03617 8 R8 0.00227 -0.00635 0.00226 0.04263 9 R9 -0.06678 0.12622 0.00268 0.04666 10 R10 0.00100 -0.00245 -0.00012 0.05061 11 R11 0.00069 -0.00009 0.00061 0.05559 12 R12 0.02066 -0.11137 -0.00108 0.05747 13 R13 0.00183 -0.00993 0.00252 0.06162 14 R14 0.00388 -0.00166 0.00169 0.06592 15 R15 0.00271 -0.00006 0.00072 0.07162 16 R16 -0.42761 0.55816 -0.00095 0.07625 17 R17 -0.14255 -0.01752 -0.00088 0.08018 18 R18 -0.18159 0.01753 -0.00042 0.08177 19 A1 -0.09638 0.03509 -0.00162 0.08495 20 A2 -0.14348 0.09447 -0.00146 0.08923 21 A3 0.16066 -0.05447 0.00206 0.09573 22 A4 -0.04746 0.03159 -0.00078 0.09610 23 A5 0.04599 -0.05592 0.00028 0.13972 24 A6 -0.00014 0.02213 0.00014 0.15175 25 A7 -0.05732 0.13373 0.00014 0.15629 26 A8 0.06029 -0.05642 0.00062 0.18438 27 A9 0.01468 -0.02093 0.00031 0.18532 28 A10 -0.10516 0.02535 0.00062 0.20862 29 A11 0.00386 -0.01877 0.00152 0.28284 30 A12 -0.01008 0.01882 0.00080 0.32211 31 A13 -0.08113 0.10524 0.00000 0.36018 32 A14 -0.02283 0.01334 -0.00004 0.36347 33 A15 -0.03423 0.06096 0.00023 0.36770 34 A16 0.02582 -0.04263 0.00004 0.36878 35 A17 0.03619 -0.04017 0.00003 0.36965 36 A18 0.00106 0.00017 0.00005 0.37105 37 A19 -0.00111 0.02676 -0.00001 0.37150 38 A20 0.00322 -0.01894 -0.00124 0.37334 39 A21 -0.00532 -0.00788 -0.00093 0.38392 40 A22 -0.01388 -0.00230 0.00084 0.39111 41 A23 -0.02051 0.01974 0.00113 0.40952 42 A24 -0.00968 0.01654 -0.00199 0.43992 43 A25 0.13980 -0.12202 0.000001000.00000 44 A26 -0.05741 -0.01720 0.000001000.00000 45 A27 0.07206 -0.01784 0.000001000.00000 46 A28 -0.07979 0.03349 0.000001000.00000 47 A29 -0.01209 0.02290 0.000001000.00000 48 A30 0.07995 -0.05716 0.000001000.00000 49 A31 0.07361 -0.01756 0.000001000.00000 50 A32 0.01075 -0.04312 0.000001000.00000 51 A33 0.04934 -0.03702 0.000001000.00000 52 A34 0.03721 -0.08092 0.000001000.00000 53 A35 0.04113 0.01593 0.000001000.00000 54 D1 -0.00678 0.00209 0.000001000.00000 55 D2 0.00368 0.01591 0.000001000.00000 56 D3 0.12059 -0.14567 0.000001000.00000 57 D4 0.13105 -0.13185 0.000001000.00000 58 D5 0.12226 -0.05095 0.000001000.00000 59 D6 0.26744 -0.15170 0.000001000.00000 60 D7 0.09621 0.00046 0.000001000.00000 61 D8 0.11623 -0.07165 0.000001000.00000 62 D9 0.26141 -0.17240 0.000001000.00000 63 D10 0.09018 -0.02025 0.000001000.00000 64 D11 -0.00802 0.01978 0.000001000.00000 65 D12 0.00134 -0.00598 0.000001000.00000 66 D13 -0.00552 0.00294 0.000001000.00000 67 D14 0.00712 0.01391 0.000001000.00000 68 D15 0.01648 -0.01185 0.000001000.00000 69 D16 0.00962 -0.00293 0.000001000.00000 70 D17 -0.01849 0.03202 0.000001000.00000 71 D18 -0.00914 0.00626 0.000001000.00000 72 D19 -0.01599 0.01519 0.000001000.00000 73 D20 -0.00197 -0.04395 0.000001000.00000 74 D21 0.01049 -0.04204 0.000001000.00000 75 D22 0.06456 -0.10841 0.000001000.00000 76 D23 0.07702 -0.10650 0.000001000.00000 77 D24 -0.08542 0.08775 0.000001000.00000 78 D25 -0.07296 0.08966 0.000001000.00000 79 D26 0.02350 -0.00174 0.000001000.00000 80 D27 -0.12359 0.11344 0.000001000.00000 81 D28 0.01245 -0.00553 0.000001000.00000 82 D29 -0.13464 0.10964 0.000001000.00000 83 D30 -0.00338 -0.08172 0.000001000.00000 84 D31 0.00707 -0.06790 0.000001000.00000 85 D32 -0.02831 -0.01086 0.000001000.00000 86 D33 -0.02239 0.00690 0.000001000.00000 87 D34 -0.01940 0.00319 0.000001000.00000 88 D35 -0.11577 0.01134 0.000001000.00000 89 D36 -0.10986 0.02910 0.000001000.00000 90 D37 -0.10687 0.02539 0.000001000.00000 91 D38 0.05663 -0.06128 0.000001000.00000 92 D39 0.06254 -0.04352 0.000001000.00000 93 D40 0.06553 -0.04723 0.000001000.00000 94 D41 0.25781 -0.15089 0.000001000.00000 95 D42 0.08658 0.00126 0.000001000.00000 96 D43 0.12635 0.00170 0.000001000.00000 97 D44 -0.04488 0.15385 0.000001000.00000 98 D45 -0.04576 0.11476 0.000001000.00000 99 D46 -0.05681 0.11097 0.000001000.00000 RFO step: Lambda0=1.216993513D-03 Lambda=-1.23058039D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02331257 RMS(Int)= 0.00124431 Iteration 2 RMS(Cart)= 0.00079283 RMS(Int)= 0.00046562 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00046562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55996 -0.00182 0.00000 0.00749 0.00764 2.56760 R2 2.02261 0.00114 0.00000 0.00156 0.00147 2.02408 R3 2.03022 -0.00040 0.00000 -0.00065 -0.00074 2.02948 R4 2.61756 0.00235 0.00000 -0.00183 -0.00143 2.61613 R5 2.04168 -0.00266 0.00000 -0.00147 -0.00147 2.04021 R6 4.20667 -0.00995 0.00000 -0.02732 -0.02744 4.17923 R7 2.02599 0.00014 0.00000 0.00037 0.00037 2.02636 R8 2.03043 -0.00022 0.00000 -0.00068 -0.00068 2.02975 R9 2.63661 0.00299 0.00000 -0.00425 -0.00470 2.63191 R10 2.02863 -0.00003 0.00000 0.00045 0.00045 2.02907 R11 2.02721 0.00004 0.00000 0.00033 0.00033 2.02753 R12 2.57420 -0.00238 0.00000 0.00472 0.00429 2.57849 R13 2.03289 -0.00042 0.00000 0.00017 0.00017 2.03305 R14 2.02840 -0.00008 0.00000 0.00010 0.00010 2.02850 R15 2.02644 0.00000 0.00000 0.00017 0.00017 2.02661 R16 4.47931 0.00729 0.00000 -0.08519 -0.08507 4.39423 R17 3.94899 0.00153 0.00000 0.01513 0.01535 3.96434 R18 3.89635 0.00192 0.00000 0.02908 0.02917 3.92552 A1 2.06920 0.00193 0.00000 0.00622 0.00636 2.07556 A2 2.01920 0.00320 0.00000 0.01913 0.01928 2.03848 A3 2.09435 -0.00344 0.00000 -0.02251 -0.02278 2.07157 A4 2.19329 -0.00023 0.00000 -0.02261 -0.02299 2.17030 A5 2.05311 -0.00056 0.00000 0.00905 0.00900 2.06211 A6 2.02412 0.00055 0.00000 0.00871 0.00852 2.03264 A7 1.66685 0.00375 0.00000 0.02451 0.02560 1.69245 A8 2.10156 -0.00109 0.00000 0.00127 0.00153 2.10309 A9 2.08038 0.00006 0.00000 0.00045 0.00012 2.08050 A10 1.80942 -0.00024 0.00000 -0.01819 -0.01907 1.79034 A11 1.59624 -0.00176 0.00000 -0.00514 -0.00530 1.59094 A12 2.02642 0.00027 0.00000 -0.00252 -0.00252 2.02389 A13 1.78374 0.00282 0.00000 0.00353 0.00334 1.78708 A14 1.58629 -0.00061 0.00000 0.00341 0.00331 1.58960 A15 1.73960 0.00103 0.00000 0.00046 0.00071 1.74031 A16 2.07162 -0.00093 0.00000 -0.00119 -0.00091 2.07071 A17 2.10369 -0.00056 0.00000 0.00048 0.00021 2.10391 A18 2.01493 -0.00004 0.00000 -0.00276 -0.00277 2.01216 A19 2.11235 0.00063 0.00000 -0.00131 -0.00076 2.11159 A20 2.05802 -0.00059 0.00000 0.00001 -0.00026 2.05776 A21 2.07035 -0.00037 0.00000 -0.00192 -0.00227 2.06808 A22 2.09024 -0.00043 0.00000 -0.00340 -0.00319 2.08705 A23 2.12232 0.00074 0.00000 0.00036 0.00009 2.12241 A24 2.01838 0.00016 0.00000 -0.00231 -0.00236 2.01602 A25 1.60004 0.00070 0.00000 0.04640 0.04724 1.64729 A26 1.64153 -0.00336 0.00000 -0.03835 -0.03878 1.60275 A27 1.88848 -0.00043 0.00000 -0.00965 -0.01184 1.87664 A28 1.73999 0.00036 0.00000 -0.01534 -0.01524 1.72474 A29 2.66574 -0.00064 0.00000 -0.02412 -0.02549 2.64025 A30 2.51690 -0.00099 0.00000 0.00535 0.00521 2.52210 A31 0.92757 -0.00125 0.00000 -0.01187 -0.01202 0.91555 A32 1.59318 0.00016 0.00000 0.01634 0.01638 1.60956 A33 1.75039 -0.00023 0.00000 0.00415 0.00399 1.75438 A34 1.51097 -0.00167 0.00000 0.01032 0.01041 1.52138 A35 1.74381 0.00038 0.00000 0.00100 0.00106 1.74487 D1 -0.26904 -0.00158 0.00000 -0.03995 -0.04062 -0.30966 D2 3.05040 0.00002 0.00000 -0.00727 -0.00737 3.04303 D3 -2.94487 -0.00429 0.00000 -0.04000 -0.04077 -2.98564 D4 0.37457 -0.00269 0.00000 -0.00732 -0.00752 0.36705 D5 -1.46401 0.00314 0.00000 0.06618 0.06643 -1.39758 D6 2.91007 0.00129 0.00000 0.07154 0.07198 2.98206 D7 0.19001 0.00324 0.00000 0.07425 0.07493 0.26494 D8 1.50235 0.00146 0.00000 0.03407 0.03381 1.53616 D9 -0.40675 -0.00038 0.00000 0.03943 0.03936 -0.36739 D10 -3.12682 0.00157 0.00000 0.04214 0.04231 -3.08451 D11 0.01931 0.00103 0.00000 0.01028 0.00978 0.02910 D12 2.10754 0.00031 0.00000 0.01043 0.01019 2.11773 D13 -2.15084 0.00025 0.00000 0.00834 0.00809 -2.14275 D14 2.16865 0.00113 0.00000 0.01531 0.01497 2.18362 D15 -2.02631 0.00041 0.00000 0.01546 0.01538 -2.01093 D16 -0.00151 0.00035 0.00000 0.01337 0.01328 0.01178 D17 -2.06666 0.00088 0.00000 0.00841 0.00814 -2.05852 D18 0.02157 0.00015 0.00000 0.00856 0.00855 0.03012 D19 2.04637 0.00009 0.00000 0.00647 0.00645 2.05282 D20 1.22003 -0.00245 0.00000 -0.01241 -0.01270 1.20733 D21 -1.60841 -0.00121 0.00000 -0.00054 -0.00069 -1.60910 D22 -0.48762 -0.00311 0.00000 -0.01813 -0.01827 -0.50589 D23 2.96713 -0.00187 0.00000 -0.00626 -0.00627 2.96086 D24 3.12404 0.00055 0.00000 -0.00916 -0.00938 3.11466 D25 0.29561 0.00179 0.00000 0.00271 0.00262 0.29823 D26 0.36942 0.00170 0.00000 0.02402 0.02404 0.39346 D27 -3.12868 0.00327 0.00000 0.00591 0.00603 -3.12265 D28 -3.08748 0.00042 0.00000 0.01240 0.01232 -3.07516 D29 -0.30240 0.00198 0.00000 -0.00570 -0.00569 -0.30808 D30 1.39833 -0.00487 0.00000 -0.05771 -0.05815 1.34018 D31 -1.56541 -0.00326 0.00000 -0.02503 -0.02491 -1.59032 D32 0.04286 -0.00052 0.00000 -0.00563 -0.00488 0.03798 D33 -2.04524 0.00022 0.00000 -0.00412 -0.00367 -2.04891 D34 2.22303 0.00032 0.00000 -0.00350 -0.00305 2.21998 D35 2.11602 0.00124 0.00000 0.00234 0.00223 2.11826 D36 0.02792 0.00198 0.00000 0.00386 0.00344 0.03136 D37 -1.98700 0.00209 0.00000 0.00448 0.00406 -1.98294 D38 -2.01291 -0.00413 0.00000 -0.04212 -0.04160 -2.05450 D39 2.18218 -0.00339 0.00000 -0.04061 -0.04039 2.14178 D40 0.16726 -0.00329 0.00000 -0.03999 -0.03977 0.12749 D41 2.78846 0.00069 0.00000 0.05494 0.05534 2.84380 D42 0.06840 0.00264 0.00000 0.05765 0.05829 0.12668 D43 2.70837 0.00640 0.00000 0.12562 0.12399 2.83236 D44 -0.01170 0.00835 0.00000 0.12833 0.12694 0.11524 D45 -1.23519 0.00387 0.00000 0.01023 0.01022 -1.22498 D46 1.59109 0.00259 0.00000 -0.00139 -0.00150 1.58959 Item Value Threshold Converged? Maximum Force 0.009947 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.103024 0.001800 NO RMS Displacement 0.023543 0.001200 NO Predicted change in Energy=-3.925169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879518 0.180025 0.247406 2 6 0 -1.214715 -0.172534 1.378706 3 6 0 -0.776231 0.723653 2.338463 4 6 0 1.049272 1.381391 1.277390 5 6 0 0.978724 0.661828 0.087013 6 6 0 0.025006 0.942026 -0.847715 7 1 0 -2.337747 1.146780 0.195853 8 1 0 -0.837661 -1.181341 1.454492 9 1 0 1.472800 -0.292970 0.045866 10 1 0 -0.435275 1.911681 -0.860907 11 1 0 -0.049165 0.383126 -1.759990 12 1 0 -2.292699 -0.618404 -0.340103 13 1 0 -0.388513 0.372258 3.274430 14 1 0 -1.164391 1.725162 2.336577 15 1 0 0.710371 2.400224 1.283804 16 1 0 1.786526 1.138941 2.018227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358713 0.000000 3 C 2.425962 1.384396 0.000000 4 C 3.328958 2.747833 2.211551 0.000000 5 C 2.903000 2.678770 2.855297 1.392747 0.000000 6 C 2.325327 2.781385 3.292628 2.399632 1.364480 7 H 1.071096 2.097840 2.684799 3.563238 3.353507 8 H 2.096627 1.079632 2.100996 3.187394 2.926863 9 H 3.391516 3.002284 3.368630 2.121206 1.075845 10 H 2.512534 3.157111 3.429815 2.656576 2.111890 11 H 2.724166 3.393918 4.176350 3.380647 2.132054 12 H 1.073953 2.077295 3.357903 4.217136 3.538875 13 H 3.379782 2.138499 1.072305 2.659651 3.480347 14 H 2.695086 2.126335 1.074100 2.477975 3.283924 15 H 3.565239 3.214662 2.476527 1.073739 2.127520 16 H 4.182727 3.337125 2.615864 1.072924 2.147037 6 7 8 9 10 6 C 0.000000 7 H 2.591054 0.000000 8 H 3.248545 3.042134 0.000000 9 H 2.102334 4.076229 2.848098 0.000000 10 H 1.073435 2.306776 3.884556 3.053436 0.000000 11 H 1.072435 3.105817 3.660899 2.456542 1.814914 12 H 2.839783 1.845306 2.377941 3.799192 3.181603 13 H 4.181831 3.725189 2.434662 3.785583 4.412824 14 H 3.488221 2.508783 3.054928 4.034227 3.284860 15 H 2.671973 3.470704 3.905528 3.060569 2.480113 16 H 3.369770 4.508962 3.547938 2.457438 3.717921 11 12 13 14 15 11 H 0.000000 12 H 2.837708 0.000000 13 H 5.045856 4.203830 0.000000 14 H 4.452713 3.732292 1.819863 0.000000 15 H 3.729646 4.557151 3.046766 2.253613 0.000000 16 H 4.268014 5.028922 2.626146 3.025378 1.813373 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 1.255948 -1.144094 0.163017 2 6 0 1.286184 0.068693 -0.448812 3 6 0 1.042608 1.272315 0.190341 4 6 0 -1.164995 1.140806 0.177989 5 6 0 -1.387369 -0.096237 -0.422028 6 6 0 -1.065960 -1.256409 0.220236 7 1 0 1.318626 -1.186978 1.231417 8 1 0 1.315896 0.094299 -1.527732 9 1 0 -1.523784 -0.121043 -1.488901 10 1 0 -0.986073 -1.264885 1.290661 11 1 0 -1.216996 -2.213595 -0.239220 12 1 0 1.606310 -1.983384 -0.408134 13 1 0 1.223995 2.201930 -0.312403 14 1 0 1.056163 1.307828 1.263768 15 1 0 -1.195104 1.206058 1.249320 16 1 0 -1.397532 2.049330 -0.343237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5207051 3.6228457 2.3405338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5301760219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.595166569 A.U. after 12 cycles Convg = 0.6619D-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 0.002337525 -0.008169990 0.010728364 2 6 -0.018040638 -0.006952503 0.016088073 3 6 0.023481057 0.009638008 -0.015945646 4 6 -0.013109995 -0.006834129 0.010871937 5 6 0.001006320 0.006262094 -0.004313390 6 6 0.004861504 0.000237848 -0.003127019 7 1 -0.002459202 -0.000004389 -0.004088723 8 1 -0.004638912 0.000935141 0.000558147 9 1 0.002089834 0.001578848 -0.001583638 10 1 0.000586820 0.000194808 -0.000885981 11 1 -0.001123726 -0.001834196 0.001175211 12 1 0.004145680 0.006280080 -0.010603248 13 1 0.002881533 -0.000014443 -0.001051571 14 1 -0.005358521 -0.002252556 0.003731059 15 1 0.002061137 0.000625352 -0.000412718 16 1 0.001279585 0.000310026 -0.001140858 ------------------------------------------------------------------- Cartesian Forces: Max 0.023481057 RMS 0.007134953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007983343 RMS 0.002015426 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.25621 0.00632 0.00753 0.01805 0.01919 Eigenvalues --- 0.02111 0.03666 0.04284 0.04763 0.05127 Eigenvalues --- 0.05552 0.05665 0.06187 0.06586 0.07056 Eigenvalues --- 0.07659 0.08041 0.08180 0.08482 0.08864 Eigenvalues --- 0.09548 0.09706 0.14214 0.15122 0.15573 Eigenvalues --- 0.18503 0.18742 0.20844 0.28163 0.32091 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37336 0.38413 0.39231 Eigenvalues --- 0.41011 0.439321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D44 D9 D3 1 0.54726 -0.53695 0.16892 -0.16723 -0.15342 D41 D6 A7 D4 R9 1 -0.14082 -0.13852 0.13764 -0.13311 0.12582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00226 -0.08184 0.01529 -0.25621 2 R2 -0.04403 0.02070 0.01151 0.00632 3 R3 -0.01639 -0.02835 0.00196 0.00753 4 R4 -0.05476 0.11969 0.00053 0.01805 5 R5 0.00147 -0.05656 -0.00070 0.01919 6 R6 0.43809 -0.53695 -0.00069 0.02111 7 R7 0.00128 0.00104 -0.00204 0.03666 8 R8 0.00220 -0.00646 0.00145 0.04284 9 R9 -0.06633 0.12582 0.00183 0.04763 10 R10 0.00100 -0.00236 -0.00007 0.05127 11 R11 0.00068 -0.00004 0.00030 0.05552 12 R12 0.02084 -0.11081 -0.00087 0.05665 13 R13 0.00180 -0.00985 0.00168 0.06187 14 R14 0.00393 -0.00164 0.00087 0.06586 15 R15 0.00282 -0.00006 -0.00063 0.07056 16 R16 -0.42936 0.54726 -0.00069 0.07659 17 R17 -0.14615 -0.01594 -0.00054 0.08041 18 R18 -0.18518 0.02198 -0.00024 0.08180 19 A1 -0.09752 0.03505 0.00116 0.08482 20 A2 -0.14675 0.09925 -0.00063 0.08864 21 A3 0.16807 -0.06074 0.00169 0.09548 22 A4 -0.04786 0.02721 -0.00085 0.09706 23 A5 0.04562 -0.05497 0.00021 0.14214 24 A6 0.00092 0.02386 0.00010 0.15122 25 A7 -0.05898 0.13764 -0.00013 0.15573 26 A8 0.06088 -0.05581 0.00056 0.18503 27 A9 0.01409 -0.02158 0.00053 0.18742 28 A10 -0.10422 0.02202 0.00071 0.20844 29 A11 0.00587 -0.01890 0.00151 0.28163 30 A12 -0.01041 0.01835 0.00072 0.32091 31 A13 -0.08330 0.10527 0.00004 0.36018 32 A14 -0.02078 0.01485 -0.00002 0.36347 33 A15 -0.03307 0.06089 0.00024 0.36770 34 A16 0.02645 -0.04345 0.00001 0.36878 35 A17 0.03575 -0.04053 0.00002 0.36965 36 A18 0.00165 -0.00083 0.00004 0.37105 37 A19 -0.00081 0.02729 0.00001 0.37150 38 A20 0.00370 -0.01940 -0.00129 0.37336 39 A21 -0.00566 -0.00837 -0.00106 0.38413 40 A22 -0.01537 -0.00119 0.00074 0.39231 41 A23 -0.02123 0.01970 0.00035 0.41011 42 A24 -0.01019 0.01669 -0.00163 0.43932 43 A25 0.14076 -0.11584 0.000001000.00000 44 A26 -0.05369 -0.02375 0.000001000.00000 45 A27 0.06956 -0.01891 0.000001000.00000 46 A28 -0.08059 0.03004 0.000001000.00000 47 A29 -0.00577 0.01085 0.000001000.00000 48 A30 0.07993 -0.05635 0.000001000.00000 49 A31 0.07568 -0.02026 0.000001000.00000 50 A32 0.00816 -0.03927 0.000001000.00000 51 A33 0.04572 -0.03560 0.000001000.00000 52 A34 0.04122 -0.08072 0.000001000.00000 53 A35 0.04257 0.01556 0.000001000.00000 54 D1 -0.00123 -0.00543 0.000001000.00000 55 D2 0.00552 0.01489 0.000001000.00000 56 D3 0.12349 -0.15342 0.000001000.00000 57 D4 0.13023 -0.13311 0.000001000.00000 58 D5 0.11498 -0.03893 0.000001000.00000 59 D6 0.25979 -0.13852 0.000001000.00000 60 D7 0.09046 0.01422 0.000001000.00000 61 D8 0.11339 -0.06764 0.000001000.00000 62 D9 0.25820 -0.16723 0.000001000.00000 63 D10 0.08887 -0.01448 0.000001000.00000 64 D11 -0.00870 0.02122 0.000001000.00000 65 D12 0.00096 -0.00435 0.000001000.00000 66 D13 -0.00495 0.00410 0.000001000.00000 67 D14 0.00503 0.01613 0.000001000.00000 68 D15 0.01468 -0.00944 0.000001000.00000 69 D16 0.00878 -0.00099 0.000001000.00000 70 D17 -0.01838 0.03317 0.000001000.00000 71 D18 -0.00873 0.00760 0.000001000.00000 72 D19 -0.01463 0.01605 0.000001000.00000 73 D20 0.00018 -0.04500 0.000001000.00000 74 D21 0.01075 -0.04153 0.000001000.00000 75 D22 0.06530 -0.11086 0.000001000.00000 76 D23 0.07588 -0.10739 0.000001000.00000 77 D24 -0.08365 0.08670 0.000001000.00000 78 D25 -0.07308 0.09017 0.000001000.00000 79 D26 0.02102 0.00151 0.000001000.00000 80 D27 -0.12715 0.11476 0.000001000.00000 81 D28 0.01208 -0.00393 0.000001000.00000 82 D29 -0.13609 0.10932 0.000001000.00000 83 D30 0.00419 -0.09339 0.000001000.00000 84 D31 0.01093 -0.07307 0.000001000.00000 85 D32 -0.02570 -0.01137 0.000001000.00000 86 D33 -0.01991 0.00654 0.000001000.00000 87 D34 -0.01785 0.00296 0.000001000.00000 88 D35 -0.11831 0.01219 0.000001000.00000 89 D36 -0.11252 0.03009 0.000001000.00000 90 D37 -0.11045 0.02651 0.000001000.00000 91 D38 0.05696 -0.06645 0.000001000.00000 92 D39 0.06275 -0.04854 0.000001000.00000 93 D40 0.06482 -0.05212 0.000001000.00000 94 D41 0.25140 -0.14082 0.000001000.00000 95 D42 0.08207 0.01192 0.000001000.00000 96 D43 0.12584 0.01618 0.000001000.00000 97 D44 -0.04349 0.16892 0.000001000.00000 98 D45 -0.05030 0.11670 0.000001000.00000 99 D46 -0.05924 0.11125 0.000001000.00000 RFO step: Lambda0=9.095245195D-04 Lambda=-9.17389256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.02273770 RMS(Int)= 0.00120817 Iteration 2 RMS(Cart)= 0.00080578 RMS(Int)= 0.00047273 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00047272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56760 -0.00119 0.00000 0.00981 0.00984 2.57743 R2 2.02408 0.00086 0.00000 0.00123 0.00128 2.02536 R3 2.02948 -0.00058 0.00000 -0.00120 -0.00129 2.02819 R4 2.61613 0.00175 0.00000 -0.00308 -0.00268 2.61345 R5 2.04021 -0.00245 0.00000 -0.00190 -0.00190 2.03831 R6 4.17923 -0.00798 0.00000 -0.01715 -0.01725 4.16198 R7 2.02636 0.00013 0.00000 0.00044 0.00044 2.02680 R8 2.02975 -0.00017 0.00000 -0.00053 -0.00053 2.02923 R9 2.63191 0.00223 0.00000 -0.00691 -0.00735 2.62456 R10 2.02907 -0.00006 0.00000 0.00034 0.00034 2.02941 R11 2.02753 0.00002 0.00000 0.00028 0.00028 2.02781 R12 2.57849 -0.00150 0.00000 0.00724 0.00683 2.58532 R13 2.03305 -0.00038 0.00000 0.00019 0.00019 2.03324 R14 2.02850 -0.00006 0.00000 0.00011 0.00011 2.02861 R15 2.02661 0.00003 0.00000 0.00030 0.00030 2.02691 R16 4.39423 0.00595 0.00000 -0.09479 -0.09470 4.29953 R17 3.96434 0.00099 0.00000 0.00995 0.01004 3.97438 R18 3.92552 0.00168 0.00000 0.02935 0.02955 3.95507 A1 2.07556 0.00117 0.00000 0.00014 0.00016 2.07572 A2 2.03848 0.00271 0.00000 0.01825 0.01857 2.05705 A3 2.07157 -0.00263 0.00000 -0.01863 -0.01888 2.05269 A4 2.17030 0.00000 0.00000 -0.02159 -0.02195 2.14835 A5 2.06211 -0.00078 0.00000 0.00656 0.00646 2.06857 A6 2.03264 0.00050 0.00000 0.00848 0.00818 2.04082 A7 1.69245 0.00311 0.00000 0.02445 0.02546 1.71791 A8 2.10309 -0.00099 0.00000 0.00093 0.00120 2.10429 A9 2.08050 0.00000 0.00000 -0.00050 -0.00089 2.07961 A10 1.79034 0.00000 0.00000 -0.01459 -0.01545 1.77490 A11 1.59094 -0.00132 0.00000 -0.00432 -0.00443 1.58652 A12 2.02389 0.00022 0.00000 -0.00310 -0.00308 2.02081 A13 1.78708 0.00226 0.00000 0.00063 0.00037 1.78746 A14 1.58960 -0.00052 0.00000 0.00182 0.00173 1.59133 A15 1.74031 0.00104 0.00000 0.00165 0.00193 1.74225 A16 2.07071 -0.00069 0.00000 0.00088 0.00122 2.07193 A17 2.10391 -0.00064 0.00000 -0.00084 -0.00113 2.10278 A18 2.01216 0.00000 0.00000 -0.00193 -0.00194 2.01022 A19 2.11159 0.00084 0.00000 0.00124 0.00195 2.11354 A20 2.05776 -0.00064 0.00000 -0.00077 -0.00113 2.05663 A21 2.06808 -0.00047 0.00000 -0.00357 -0.00400 2.06408 A22 2.08705 -0.00046 0.00000 -0.00406 -0.00388 2.08317 A23 2.12241 0.00052 0.00000 -0.00270 -0.00305 2.11935 A24 2.01602 0.00019 0.00000 -0.00235 -0.00249 2.01353 A25 1.64729 0.00070 0.00000 0.04932 0.05010 1.69738 A26 1.60275 -0.00231 0.00000 -0.02818 -0.02847 1.57428 A27 1.87664 -0.00099 0.00000 -0.02032 -0.02233 1.85430 A28 1.72474 0.00045 0.00000 -0.01455 -0.01429 1.71045 A29 2.64025 -0.00055 0.00000 -0.02432 -0.02586 2.61439 A30 2.52210 -0.00103 0.00000 0.00455 0.00436 2.52646 A31 0.91555 -0.00103 0.00000 -0.01029 -0.01040 0.90515 A32 1.60956 -0.00010 0.00000 0.01357 0.01362 1.62318 A33 1.75438 -0.00029 0.00000 0.00517 0.00493 1.75931 A34 1.52138 -0.00100 0.00000 0.01813 0.01822 1.53960 A35 1.74487 0.00051 0.00000 0.00241 0.00257 1.74744 D1 -0.30966 -0.00196 0.00000 -0.05165 -0.05225 -0.36190 D2 3.04303 -0.00042 0.00000 -0.01522 -0.01528 3.02774 D3 -2.98564 -0.00403 0.00000 -0.04618 -0.04689 -3.03253 D4 0.36705 -0.00249 0.00000 -0.00975 -0.00993 0.35712 D5 -1.39758 0.00267 0.00000 0.06742 0.06770 -1.32988 D6 2.98206 0.00094 0.00000 0.06846 0.06892 3.05098 D7 0.26494 0.00292 0.00000 0.07632 0.07700 0.34194 D8 1.53616 0.00102 0.00000 0.03141 0.03116 1.56732 D9 -0.36739 -0.00072 0.00000 0.03245 0.03239 -0.33500 D10 -3.08451 0.00126 0.00000 0.04031 0.04047 -3.04404 D11 0.02910 0.00081 0.00000 0.00783 0.00725 0.03634 D12 2.11773 0.00029 0.00000 0.00931 0.00902 2.12675 D13 -2.14275 0.00030 0.00000 0.00788 0.00759 -2.13516 D14 2.18362 0.00084 0.00000 0.01305 0.01268 2.19630 D15 -2.01093 0.00032 0.00000 0.01453 0.01445 -1.99648 D16 0.01178 0.00032 0.00000 0.01310 0.01302 0.02479 D17 -2.05852 0.00072 0.00000 0.00673 0.00640 -2.05212 D18 0.03012 0.00021 0.00000 0.00821 0.00818 0.03829 D19 2.05282 0.00021 0.00000 0.00678 0.00675 2.05957 D20 1.20733 -0.00208 0.00000 -0.01309 -0.01339 1.19394 D21 -1.60910 -0.00107 0.00000 -0.00171 -0.00186 -1.61096 D22 -0.50589 -0.00258 0.00000 -0.01586 -0.01602 -0.52192 D23 2.96086 -0.00157 0.00000 -0.00449 -0.00448 2.95637 D24 3.11466 0.00052 0.00000 -0.01096 -0.01123 3.10344 D25 0.29823 0.00152 0.00000 0.00041 0.00031 0.29854 D26 0.39346 0.00180 0.00000 0.03273 0.03277 0.42623 D27 -3.12265 0.00260 0.00000 0.00382 0.00402 -3.11863 D28 -3.07516 0.00076 0.00000 0.02181 0.02171 -3.05345 D29 -0.30808 0.00156 0.00000 -0.00710 -0.00704 -0.31512 D30 1.34018 -0.00408 0.00000 -0.05637 -0.05686 1.28332 D31 -1.59032 -0.00254 0.00000 -0.01994 -0.01989 -1.61022 D32 0.03798 -0.00038 0.00000 -0.00495 -0.00430 0.03368 D33 -2.04891 0.00029 0.00000 -0.00443 -0.00417 -2.05308 D34 2.21998 0.00025 0.00000 -0.00523 -0.00496 2.21501 D35 2.11826 0.00061 0.00000 -0.00387 -0.00387 2.11438 D36 0.03136 0.00127 0.00000 -0.00336 -0.00374 0.02762 D37 -1.98294 0.00124 0.00000 -0.00415 -0.00454 -1.98747 D38 -2.05450 -0.00333 0.00000 -0.03936 -0.03857 -2.09307 D39 2.14178 -0.00266 0.00000 -0.03885 -0.03844 2.10335 D40 0.12749 -0.00270 0.00000 -0.03964 -0.03923 0.08826 D41 2.84380 0.00014 0.00000 0.04659 0.04703 2.89083 D42 0.12668 0.00213 0.00000 0.05445 0.05511 0.18179 D43 2.83236 0.00527 0.00000 0.12206 0.12038 2.95274 D44 0.11524 0.00725 0.00000 0.12993 0.12846 0.24370 D45 -1.22498 0.00324 0.00000 0.00941 0.00947 -1.21551 D46 1.58959 0.00220 0.00000 -0.00152 -0.00159 1.58800 Item Value Threshold Converged? Maximum Force 0.007983 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.092630 0.001800 NO RMS Displacement 0.022969 0.001200 NO Predicted change in Energy=-3.025470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848019 0.180037 0.242902 2 6 0 -1.229404 -0.191529 1.400283 3 6 0 -0.770012 0.717063 2.336257 4 6 0 1.041803 1.384081 1.276500 5 6 0 0.971510 0.670780 0.086885 6 6 0 0.002833 0.938525 -0.841370 7 1 0 -2.288730 1.155012 0.180483 8 1 0 -0.882485 -1.208410 1.495311 9 1 0 1.471769 -0.280702 0.041290 10 1 0 -0.450129 1.911518 -0.863677 11 1 0 -0.069170 0.377149 -1.752485 12 1 0 -2.262141 -0.593530 -0.375165 13 1 0 -0.364024 0.380073 3.270037 14 1 0 -1.161744 1.716867 2.330896 15 1 0 0.700731 2.402327 1.288447 16 1 0 1.783996 1.142587 2.012917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363919 0.000000 3 C 2.415084 1.382978 0.000000 4 C 3.296835 2.766993 2.202424 0.000000 5 C 2.866167 2.704184 2.845122 1.388857 0.000000 6 C 2.275215 2.796505 3.277751 2.400699 1.368094 7 H 1.071773 2.103153 2.673138 3.513712 3.297333 8 H 2.104417 1.078625 2.104112 3.236012 2.992042 9 H 3.357666 3.025087 3.359761 2.117102 1.075944 10 H 2.485285 3.186784 3.430543 2.661655 2.112832 11 H 2.680434 3.407269 4.162275 3.379781 2.133663 12 H 1.073270 2.092932 3.360939 4.189868 3.502638 13 H 3.377248 2.138128 1.072535 2.637910 3.464190 14 H 2.681891 2.124286 1.073820 2.465383 3.268127 15 H 3.539472 3.235122 2.470042 1.073917 2.124930 16 H 4.153431 3.351979 2.609325 1.073070 2.142973 6 7 8 9 10 6 C 0.000000 7 H 2.518394 0.000000 8 H 3.294419 3.048288 0.000000 9 H 2.103183 4.027655 2.918447 0.000000 10 H 1.073493 2.245668 3.935188 3.052620 0.000000 11 H 1.072594 3.044319 3.704545 2.454565 1.813670 12 H 2.773923 1.834897 2.404206 3.770064 3.130064 13 H 4.165348 3.721608 2.437567 3.772475 4.409118 14 H 3.467755 2.491998 3.055066 4.020941 3.278655 15 H 2.676919 3.423486 3.948010 3.057539 2.489379 16 H 3.370629 4.465990 3.592384 2.451643 3.722547 11 12 13 14 15 11 H 0.000000 12 H 2.765565 0.000000 13 H 5.031170 4.223535 0.000000 14 H 4.434248 3.724456 1.818064 0.000000 15 H 3.733813 4.530052 3.024882 2.241733 0.000000 16 H 4.265954 5.008818 2.603030 3.017994 1.812530 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 1.185474 -1.175988 0.165652 2 6 0 1.318169 0.036285 -0.445136 3 6 0 1.073695 1.236300 0.197379 4 6 0 -1.127684 1.173133 0.172626 5 6 0 -1.384460 -0.053433 -0.426145 6 6 0 -1.088700 -1.226928 0.211913 7 1 0 1.212039 -1.222898 1.236069 8 1 0 1.397764 0.065233 -1.520430 9 1 0 -1.517266 -0.073377 -1.493675 10 1 0 -1.033025 -1.243615 1.283832 11 1 0 -1.265465 -2.176798 -0.253874 12 1 0 1.494304 -2.048150 -0.378283 13 1 0 1.269973 2.168604 -0.295181 14 1 0 1.077682 1.265234 1.270802 15 1 0 -1.163767 1.242005 1.243725 16 1 0 -1.331202 2.087550 -0.350729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5297701 3.6535487 2.3546161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9101000441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598120064 A.U. after 12 cycles Convg = 0.7089D-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 0.002070837 -0.005889797 0.006393259 2 6 -0.014019097 -0.002722039 0.013484302 3 6 0.018426540 0.005826080 -0.012346982 4 6 -0.009462915 -0.005361134 0.007721031 5 6 0.001484004 0.005304116 -0.002463757 6 6 0.001840893 -0.000636571 -0.002156763 7 1 -0.002655804 -0.000526090 -0.002284791 8 1 -0.003796504 0.000827454 -0.000007145 9 1 0.001741324 0.001322126 -0.001365636 10 1 0.000904299 0.000379225 -0.001083468 11 1 -0.000547199 -0.001520718 0.000897441 12 1 0.003809682 0.004258048 -0.008012477 13 1 0.001803357 -0.000114271 -0.000693206 14 1 -0.004102420 -0.001697617 0.003075117 15 1 0.001496200 0.000418940 -0.000206836 16 1 0.001006802 0.000132247 -0.000950088 ------------------------------------------------------------------- Cartesian Forces: Max 0.018426540 RMS 0.005378006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005705193 RMS 0.001518671 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.25500 0.00659 0.00770 0.01797 0.01900 Eigenvalues --- 0.02124 0.03707 0.04314 0.04870 0.05145 Eigenvalues --- 0.05534 0.05675 0.06207 0.06600 0.06960 Eigenvalues --- 0.07699 0.08045 0.08173 0.08463 0.08772 Eigenvalues --- 0.09590 0.09797 0.14462 0.15075 0.15496 Eigenvalues --- 0.18562 0.18917 0.20881 0.28020 0.32010 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37331 0.38432 0.39328 Eigenvalues --- 0.41061 0.438551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D44 D9 D3 1 0.54141 -0.54113 0.17306 -0.16518 -0.15876 A7 D41 D4 D6 R9 1 0.13953 -0.13481 -0.13404 -0.13032 0.12552 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00160 -0.08122 0.01120 -0.25500 2 R2 -0.04577 0.02107 0.00817 0.00659 3 R3 -0.01861 -0.02858 0.00410 0.00770 4 R4 -0.05426 0.11997 0.00055 0.01797 5 R5 0.00138 -0.05639 -0.00022 0.01900 6 R6 0.44164 -0.54113 -0.00046 0.02124 7 R7 0.00127 0.00104 -0.00130 0.03707 8 R8 0.00215 -0.00652 0.00084 0.04314 9 R9 -0.06569 0.12552 0.00085 0.04870 10 R10 0.00099 -0.00231 -0.00017 0.05145 11 R11 0.00067 -0.00002 0.00007 0.05534 12 R12 0.02127 -0.11057 -0.00072 0.05675 13 R13 0.00177 -0.00979 0.00103 0.06207 14 R14 0.00399 -0.00165 0.00030 0.06600 15 R15 0.00294 -0.00007 -0.00042 0.06960 16 R16 -0.43021 0.54141 -0.00046 0.07699 17 R17 -0.15080 -0.01526 -0.00029 0.08045 18 R18 -0.18895 0.02391 -0.00017 0.08173 19 A1 -0.09965 0.03487 0.00077 0.08463 20 A2 -0.14991 0.10240 -0.00008 0.08772 21 A3 0.17456 -0.06405 0.00152 0.09590 22 A4 -0.04821 0.02474 -0.00093 0.09797 23 A5 0.04509 -0.05489 0.00047 0.14462 24 A6 0.00242 0.02439 0.00006 0.15075 25 A7 -0.06137 0.13953 -0.00034 0.15496 26 A8 0.06162 -0.05550 0.00026 0.18562 27 A9 0.01386 -0.02266 0.00049 0.18917 28 A10 -0.10257 0.02027 0.00103 0.20881 29 A11 0.00765 -0.01836 0.00157 0.28020 30 A12 -0.01033 0.01782 0.00050 0.32010 31 A13 -0.08550 0.10468 0.00007 0.36018 32 A14 -0.01863 0.01580 0.00002 0.36347 33 A15 -0.03209 0.06090 0.00023 0.36770 34 A16 0.02667 -0.04357 -0.00001 0.36878 35 A17 0.03531 -0.04082 0.00002 0.36965 36 A18 0.00216 -0.00134 0.00004 0.37105 37 A19 -0.00077 0.02835 0.00005 0.37150 38 A20 0.00433 -0.02003 -0.00128 0.37331 39 A21 -0.00578 -0.00898 0.00111 0.38432 40 A22 -0.01747 0.00068 0.00036 0.39328 41 A23 -0.02221 0.01959 -0.00064 0.41061 42 A24 -0.01132 0.01732 -0.00130 0.43855 43 A25 0.14147 -0.11287 0.000001000.00000 44 A26 -0.04875 -0.02731 0.000001000.00000 45 A27 0.06788 -0.02077 0.000001000.00000 46 A28 -0.08181 0.02827 0.000001000.00000 47 A29 0.00050 0.00052 0.000001000.00000 48 A30 0.08009 -0.05608 0.000001000.00000 49 A31 0.07757 -0.02167 0.000001000.00000 50 A32 0.00559 -0.03694 0.000001000.00000 51 A33 0.04202 -0.03464 0.000001000.00000 52 A34 0.04518 -0.08038 0.000001000.00000 53 A35 0.04430 0.01514 0.000001000.00000 54 D1 0.00546 -0.01091 0.000001000.00000 55 D2 0.00789 0.01381 0.000001000.00000 56 D3 0.12740 -0.15876 0.000001000.00000 57 D4 0.12983 -0.13404 0.000001000.00000 58 D5 0.10696 -0.03138 0.000001000.00000 59 D6 0.25095 -0.13032 0.000001000.00000 60 D7 0.08337 0.02294 0.000001000.00000 61 D8 0.11037 -0.06624 0.000001000.00000 62 D9 0.25436 -0.16518 0.000001000.00000 63 D10 0.08678 -0.01192 0.000001000.00000 64 D11 -0.00917 0.02136 0.000001000.00000 65 D12 0.00070 -0.00387 0.000001000.00000 66 D13 -0.00429 0.00444 0.000001000.00000 67 D14 0.00289 0.01700 0.000001000.00000 68 D15 0.01276 -0.00824 0.000001000.00000 69 D16 0.00777 0.00008 0.000001000.00000 70 D17 -0.01834 0.03338 0.000001000.00000 71 D18 -0.00847 0.00814 0.000001000.00000 72 D19 -0.01346 0.01646 0.000001000.00000 73 D20 0.00253 -0.04504 0.000001000.00000 74 D21 0.01102 -0.04083 0.000001000.00000 75 D22 0.06652 -0.11181 0.000001000.00000 76 D23 0.07501 -0.10761 0.000001000.00000 77 D24 -0.08173 0.08601 0.000001000.00000 78 D25 -0.07324 0.09022 0.000001000.00000 79 D26 0.01813 0.00372 0.000001000.00000 80 D27 -0.13079 0.11543 0.000001000.00000 81 D28 0.01150 -0.00252 0.000001000.00000 82 D29 -0.13742 0.10918 0.000001000.00000 83 D30 0.01209 -0.10020 0.000001000.00000 84 D31 0.01452 -0.07548 0.000001000.00000 85 D32 -0.02350 -0.01083 0.000001000.00000 86 D33 -0.01783 0.00720 0.000001000.00000 87 D34 -0.01681 0.00352 0.000001000.00000 88 D35 -0.12081 0.01190 0.000001000.00000 89 D36 -0.11513 0.02993 0.000001000.00000 90 D37 -0.11411 0.02625 0.000001000.00000 91 D38 0.05816 -0.06822 0.000001000.00000 92 D39 0.06383 -0.05019 0.000001000.00000 93 D40 0.06485 -0.05387 0.000001000.00000 94 D41 0.24376 -0.13481 0.000001000.00000 95 D42 0.07619 0.01845 0.000001000.00000 96 D43 0.12458 0.01980 0.000001000.00000 97 D44 -0.04299 0.17306 0.000001000.00000 98 D45 -0.05498 0.11765 0.000001000.00000 99 D46 -0.06160 0.11140 0.000001000.00000 RFO step: Lambda0=4.912210875D-04 Lambda=-6.48073596D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.02182540 RMS(Int)= 0.00112949 Iteration 2 RMS(Cart)= 0.00080197 RMS(Int)= 0.00046793 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00046793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57743 -0.00036 0.00000 0.01209 0.01206 2.58949 R2 2.02536 0.00052 0.00000 0.00112 0.00136 2.02672 R3 2.02819 -0.00061 0.00000 -0.00144 -0.00151 2.02668 R4 2.61345 0.00082 0.00000 -0.00395 -0.00357 2.60988 R5 2.03831 -0.00200 0.00000 -0.00224 -0.00224 2.03607 R6 4.16198 -0.00550 0.00000 -0.01371 -0.01376 4.14822 R7 2.02680 0.00012 0.00000 0.00050 0.00050 2.02730 R8 2.02923 -0.00010 0.00000 -0.00037 -0.00037 2.02886 R9 2.62456 0.00124 0.00000 -0.00868 -0.00909 2.61547 R10 2.02941 -0.00008 0.00000 0.00019 0.00019 2.02960 R11 2.02781 0.00001 0.00000 0.00026 0.00026 2.02807 R12 2.58532 -0.00041 0.00000 0.00969 0.00932 2.59465 R13 2.03324 -0.00030 0.00000 0.00023 0.00023 2.03347 R14 2.02861 -0.00002 0.00000 0.00024 0.00024 2.02885 R15 2.02691 0.00007 0.00000 0.00048 0.00048 2.02739 R16 4.29953 0.00407 0.00000 -0.10058 -0.10053 4.19900 R17 3.97438 0.00078 0.00000 0.00640 0.00630 3.98068 R18 3.95507 0.00163 0.00000 0.03009 0.03038 3.98545 A1 2.07572 0.00059 0.00000 -0.00465 -0.00487 2.07085 A2 2.05705 0.00209 0.00000 0.01754 0.01796 2.07501 A3 2.05269 -0.00195 0.00000 -0.01659 -0.01668 2.03601 A4 2.14835 0.00027 0.00000 -0.01939 -0.01976 2.12860 A5 2.06857 -0.00087 0.00000 0.00331 0.00316 2.07173 A6 2.04082 0.00032 0.00000 0.00750 0.00709 2.04791 A7 1.71791 0.00237 0.00000 0.02568 0.02654 1.74445 A8 2.10429 -0.00078 0.00000 0.00004 0.00029 2.10458 A9 2.07961 -0.00005 0.00000 -0.00128 -0.00171 2.07790 A10 1.77490 0.00007 0.00000 -0.01125 -0.01203 1.76287 A11 1.58652 -0.00090 0.00000 -0.00379 -0.00384 1.58268 A12 2.02081 0.00015 0.00000 -0.00368 -0.00367 2.01714 A13 1.78746 0.00157 0.00000 -0.00131 -0.00164 1.78581 A14 1.59133 -0.00054 0.00000 -0.00020 -0.00024 1.59109 A15 1.74225 0.00100 0.00000 0.00357 0.00386 1.74611 A16 2.07193 -0.00035 0.00000 0.00270 0.00306 2.07499 A17 2.10278 -0.00065 0.00000 -0.00228 -0.00257 2.10021 A18 2.01022 0.00002 0.00000 -0.00128 -0.00130 2.00892 A19 2.11354 0.00089 0.00000 0.00375 0.00457 2.11811 A20 2.05663 -0.00061 0.00000 -0.00164 -0.00207 2.05456 A21 2.06408 -0.00050 0.00000 -0.00508 -0.00554 2.05854 A22 2.08317 -0.00042 0.00000 -0.00443 -0.00436 2.07881 A23 2.11935 0.00024 0.00000 -0.00648 -0.00693 2.11243 A24 2.01353 0.00018 0.00000 -0.00271 -0.00298 2.01055 A25 1.69738 0.00053 0.00000 0.04855 0.04918 1.74657 A26 1.57428 -0.00105 0.00000 -0.01336 -0.01349 1.56079 A27 1.85430 -0.00116 0.00000 -0.02959 -0.03123 1.82307 A28 1.71045 0.00069 0.00000 -0.01112 -0.01065 1.69980 A29 2.61439 -0.00037 0.00000 -0.02377 -0.02547 2.58892 A30 2.52646 -0.00107 0.00000 0.00207 0.00182 2.52828 A31 0.90515 -0.00089 0.00000 -0.00941 -0.00941 0.89574 A32 1.62318 -0.00027 0.00000 0.01000 0.01005 1.63323 A33 1.75931 -0.00008 0.00000 0.00804 0.00773 1.76703 A34 1.53960 -0.00050 0.00000 0.02405 0.02410 1.56370 A35 1.74744 0.00052 0.00000 0.00392 0.00418 1.75162 D1 -0.36190 -0.00228 0.00000 -0.06544 -0.06594 -0.42784 D2 3.02774 -0.00093 0.00000 -0.02547 -0.02548 3.00226 D3 -3.03253 -0.00340 0.00000 -0.05270 -0.05337 -3.08590 D4 0.35712 -0.00205 0.00000 -0.01273 -0.01291 0.34420 D5 -1.32988 0.00210 0.00000 0.06705 0.06736 -1.26253 D6 3.05098 0.00069 0.00000 0.06337 0.06385 3.11483 D7 0.34194 0.00241 0.00000 0.07716 0.07782 0.41976 D8 1.56732 0.00061 0.00000 0.02720 0.02697 1.59429 D9 -0.33500 -0.00080 0.00000 0.02352 0.02346 -0.31154 D10 -3.04404 0.00092 0.00000 0.03731 0.03744 -3.00661 D11 0.03634 0.00047 0.00000 0.00373 0.00311 0.03945 D12 2.12675 0.00021 0.00000 0.00627 0.00597 2.13272 D13 -2.13516 0.00023 0.00000 0.00530 0.00500 -2.13016 D14 2.19630 0.00049 0.00000 0.00914 0.00876 2.20506 D15 -1.99648 0.00022 0.00000 0.01168 0.01162 -1.98486 D16 0.02479 0.00024 0.00000 0.01072 0.01066 0.03545 D17 -2.05212 0.00044 0.00000 0.00308 0.00272 -2.04939 D18 0.03829 0.00017 0.00000 0.00562 0.00558 0.04388 D19 2.05957 0.00019 0.00000 0.00466 0.00462 2.06419 D20 1.19394 -0.00178 0.00000 -0.01564 -0.01593 1.17800 D21 -1.61096 -0.00095 0.00000 -0.00473 -0.00483 -1.61579 D22 -0.52192 -0.00197 0.00000 -0.01545 -0.01561 -0.53752 D23 2.95637 -0.00113 0.00000 -0.00454 -0.00450 2.95187 D24 3.10344 0.00027 0.00000 -0.01314 -0.01342 3.09001 D25 0.29854 0.00111 0.00000 -0.00223 -0.00232 0.29622 D26 0.42623 0.00187 0.00000 0.04365 0.04369 0.46991 D27 -3.11863 0.00192 0.00000 0.00397 0.00425 -3.11437 D28 -3.05345 0.00102 0.00000 0.03334 0.03321 -3.02024 D29 -0.31512 0.00106 0.00000 -0.00634 -0.00622 -0.32134 D30 1.28332 -0.00310 0.00000 -0.05429 -0.05480 1.22852 D31 -1.61022 -0.00175 0.00000 -0.01432 -0.01435 -1.62456 D32 0.03368 -0.00029 0.00000 -0.00603 -0.00556 0.02813 D33 -2.05308 0.00024 0.00000 -0.00695 -0.00692 -2.06000 D34 2.21501 0.00012 0.00000 -0.00879 -0.00876 2.20625 D35 2.11438 0.00019 0.00000 -0.00906 -0.00883 2.10555 D36 0.02762 0.00072 0.00000 -0.00997 -0.01019 0.01742 D37 -1.98747 0.00060 0.00000 -0.01181 -0.01204 -1.99951 D38 -2.09307 -0.00242 0.00000 -0.03591 -0.03496 -2.12803 D39 2.10335 -0.00188 0.00000 -0.03682 -0.03632 2.06703 D40 0.08826 -0.00200 0.00000 -0.03866 -0.03816 0.05010 D41 2.89083 -0.00025 0.00000 0.03546 0.03596 2.92679 D42 0.18179 0.00146 0.00000 0.04925 0.04993 0.23172 D43 2.95274 0.00399 0.00000 0.11656 0.11486 3.06760 D44 0.24370 0.00571 0.00000 0.13035 0.12884 0.37254 D45 -1.21551 0.00260 0.00000 0.01189 0.01204 -1.20347 D46 1.58800 0.00174 0.00000 0.00158 0.00157 1.58956 Item Value Threshold Converged? Maximum Force 0.005705 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.086256 0.001800 NO RMS Displacement 0.022064 0.001200 NO Predicted change in Energy=-2.319399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818153 0.182420 0.237358 2 6 0 -1.246693 -0.205828 1.420752 3 6 0 -0.763148 0.710179 2.334275 4 6 0 1.036446 1.387881 1.275585 5 6 0 0.964196 0.680911 0.087915 6 6 0 -0.021662 0.931930 -0.834190 7 1 0 -2.251915 1.161133 0.172463 8 1 0 -0.928130 -1.229249 1.530312 9 1 0 1.472519 -0.266181 0.037507 10 1 0 -0.462816 1.909919 -0.873942 11 1 0 -0.087510 0.363944 -1.741966 12 1 0 -2.224027 -0.567800 -0.412746 13 1 0 -0.342049 0.382631 3.265023 14 1 0 -1.157364 1.708800 2.329878 15 1 0 0.691910 2.404934 1.295788 16 1 0 1.785179 1.146226 2.005499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370301 0.000000 3 C 2.405956 1.381090 0.000000 4 C 3.267994 2.788137 2.195141 0.000000 5 C 2.830599 2.729614 2.833850 1.384047 0.000000 6 C 2.222016 2.807126 3.261617 2.403879 1.373028 7 H 1.072493 2.106485 2.663310 3.475861 3.252865 8 H 2.111085 1.077439 2.105933 3.282348 3.051248 9 H 3.327116 3.051413 3.350616 2.111615 1.076065 10 H 2.460931 3.218147 3.438348 2.672223 2.114709 11 H 2.635488 3.416303 4.146336 3.378955 2.134249 12 H 1.072473 2.109009 3.363558 4.160028 3.460449 13 H 3.374273 2.136820 1.072801 2.620809 3.448081 14 H 2.673036 2.121389 1.073625 2.455061 3.253302 15 H 3.515716 3.254209 2.463300 1.074016 2.122581 16 H 4.127862 3.370791 2.606186 1.073207 2.137208 6 7 8 9 10 6 C 0.000000 7 H 2.457623 0.000000 8 H 3.329150 3.051243 0.000000 9 H 2.104258 3.990845 2.986483 0.000000 10 H 1.073620 2.203752 3.981373 3.051503 0.000000 11 H 1.072847 2.997531 3.735332 2.448933 1.812280 12 H 2.697632 1.825502 2.427413 3.736062 3.074681 13 H 4.148243 3.717200 2.439440 3.759052 4.413414 14 H 3.450315 2.480408 3.053520 4.008965 3.284405 15 H 2.686212 3.387478 3.985826 3.054092 2.507222 16 H 3.372600 4.433776 3.637407 2.442466 3.732009 11 12 13 14 15 11 H 0.000000 12 H 2.683222 0.000000 13 H 5.013489 4.239238 0.000000 14 H 4.419631 3.720574 1.816028 0.000000 15 H 3.741802 4.500992 3.006105 2.230193 0.000000 16 H 4.261739 4.985933 2.587389 3.013349 1.811981 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 1.118709 -1.201762 0.168017 2 6 0 1.348638 0.005332 -0.438432 3 6 0 1.099307 1.203892 0.200863 4 6 0 -1.095591 1.201707 0.168312 5 6 0 -1.380882 -0.014487 -0.427564 6 6 0 -1.103027 -1.201905 0.203339 7 1 0 1.125015 -1.248421 1.239476 8 1 0 1.472130 0.031624 -1.508448 9 1 0 -1.513692 -0.029768 -1.495292 10 1 0 -1.078351 -1.229922 1.276310 11 1 0 -1.303514 -2.141768 -0.273592 12 1 0 1.378195 -2.101790 -0.354299 13 1 0 1.310411 2.136353 -0.285816 14 1 0 1.096122 1.231576 1.274126 15 1 0 -1.133344 1.276420 1.239060 16 1 0 -1.275892 2.119031 -0.358738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388789 3.6845221 2.3667390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2811528107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600384707 A.U. after 13 cycles Convg = 0.3723D-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 0.002519230 -0.002557302 0.001877930 2 6 -0.008700529 0.000563884 0.010639381 3 6 0.011585650 0.001987017 -0.008040185 4 6 -0.005308877 -0.003598737 0.004033785 5 6 0.002235668 0.004060331 -0.000702938 6 6 -0.001275102 -0.001561644 -0.000685345 7 1 -0.002986859 -0.000944560 -0.001061140 8 1 -0.002757154 0.000470575 -0.000358900 9 1 0.001316590 0.000972845 -0.001056175 10 1 0.001003192 0.000472900 -0.001147256 11 1 -0.000071628 -0.001075157 0.000549663 12 1 0.002582716 0.002207857 -0.005270916 13 1 0.000984928 -0.000180056 -0.000389305 14 1 -0.002580322 -0.001012425 0.002235322 15 1 0.000823713 0.000191835 -0.000016326 16 1 0.000628785 0.000002637 -0.000607598 ------------------------------------------------------------------- Cartesian Forces: Max 0.011585650 RMS 0.003457191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003755860 RMS 0.000999145 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.25505 0.00690 0.00840 0.01781 0.01892 Eigenvalues --- 0.02143 0.03744 0.04356 0.04906 0.05159 Eigenvalues --- 0.05579 0.05731 0.06224 0.06608 0.06890 Eigenvalues --- 0.07736 0.08023 0.08155 0.08446 0.08664 Eigenvalues --- 0.09678 0.09889 0.14726 0.15038 0.15396 Eigenvalues --- 0.18635 0.19060 0.20964 0.27860 0.31954 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37319 0.38451 0.39406 Eigenvalues --- 0.41092 0.437621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D9 D44 D3 1 0.54324 -0.54238 -0.16569 0.16463 -0.16007 A7 D4 D41 D6 R9 1 0.13871 -0.13438 -0.13261 -0.12788 0.12561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00145 -0.08163 0.00589 -0.25505 2 R2 -0.04707 0.02108 0.00422 0.00690 3 R3 -0.02146 -0.02847 0.00535 0.00840 4 R4 -0.05377 0.12022 0.00045 0.01781 5 R5 0.00133 -0.05621 0.00013 0.01892 6 R6 0.44547 -0.54238 -0.00028 0.02143 7 R7 0.00125 0.00102 -0.00082 0.03744 8 R8 0.00211 -0.00652 0.00040 0.04356 9 R9 -0.06496 0.12561 -0.00006 0.04906 10 R10 0.00097 -0.00230 -0.00003 0.05159 11 R11 0.00066 -0.00002 -0.00018 0.05579 12 R12 0.02181 -0.11071 -0.00045 0.05731 13 R13 0.00174 -0.00977 0.00052 0.06224 14 R14 0.00405 -0.00167 -0.00007 0.06608 15 R15 0.00304 -0.00010 -0.00009 0.06890 16 R16 -0.43008 0.54324 -0.00023 0.07736 17 R17 -0.15593 -0.01465 -0.00020 0.08023 18 R18 -0.19243 0.02303 -0.00016 0.08155 19 A1 -0.10249 0.03550 0.00053 0.08446 20 A2 -0.15272 0.10368 0.00033 0.08664 21 A3 0.17941 -0.06469 0.00136 0.09678 22 A4 -0.04878 0.02468 -0.00100 0.09889 23 A5 0.04461 -0.05552 0.00096 0.14726 24 A6 0.00440 0.02362 0.00011 0.15038 25 A7 -0.06390 0.13871 -0.00055 0.15396 26 A8 0.06263 -0.05559 -0.00017 0.18635 27 A9 0.01409 -0.02393 -0.00019 0.19060 28 A10 -0.10067 0.02008 0.00156 0.20964 29 A11 0.00878 -0.01716 0.00169 0.27860 30 A12 -0.00987 0.01730 0.00014 0.31954 31 A13 -0.08739 0.10372 0.00011 0.36018 32 A14 -0.01661 0.01620 0.00008 0.36347 33 A15 -0.03147 0.06100 0.00019 0.36770 34 A16 0.02652 -0.04333 -0.00003 0.36878 35 A17 0.03504 -0.04098 0.00003 0.36965 36 A18 0.00259 -0.00152 0.00005 0.37105 37 A19 -0.00092 0.02939 0.00011 0.37150 38 A20 0.00499 -0.02062 -0.00117 0.37319 39 A21 -0.00572 -0.00936 0.00101 0.38451 40 A22 -0.02003 0.00321 -0.00021 0.39406 41 A23 -0.02350 0.02007 -0.00158 0.41092 42 A24 -0.01311 0.01851 -0.00103 0.43762 43 A25 0.14206 -0.11449 0.000001000.00000 44 A26 -0.04353 -0.02795 0.000001000.00000 45 A27 0.06741 -0.02130 0.000001000.00000 46 A28 -0.08356 0.02864 0.000001000.00000 47 A29 0.00638 -0.00709 0.000001000.00000 48 A30 0.08048 -0.05650 0.000001000.00000 49 A31 0.07896 -0.02195 0.000001000.00000 50 A32 0.00337 -0.03605 0.000001000.00000 51 A33 0.03870 -0.03433 0.000001000.00000 52 A34 0.04854 -0.08113 0.000001000.00000 53 A35 0.04613 0.01450 0.000001000.00000 54 D1 0.01292 -0.01207 0.000001000.00000 55 D2 0.01076 0.01363 0.000001000.00000 56 D3 0.13228 -0.16007 0.000001000.00000 57 D4 0.13013 -0.13438 0.000001000.00000 58 D5 0.09904 -0.02976 0.000001000.00000 59 D6 0.24181 -0.12788 0.000001000.00000 60 D7 0.07569 0.02475 0.000001000.00000 61 D8 0.10765 -0.06757 0.000001000.00000 62 D9 0.25042 -0.16569 0.000001000.00000 63 D10 0.08430 -0.01307 0.000001000.00000 64 D11 -0.00935 0.02061 0.000001000.00000 65 D12 0.00067 -0.00446 0.000001000.00000 66 D13 -0.00352 0.00392 0.000001000.00000 67 D14 0.00083 0.01677 0.000001000.00000 68 D15 0.01084 -0.00830 0.000001000.00000 69 D16 0.00665 0.00009 0.000001000.00000 70 D17 -0.01832 0.03287 0.000001000.00000 71 D18 -0.00830 0.00780 0.000001000.00000 72 D19 -0.01249 0.01618 0.000001000.00000 73 D20 0.00487 -0.04414 0.000001000.00000 74 D21 0.01128 -0.04002 0.000001000.00000 75 D22 0.06802 -0.11135 0.000001000.00000 76 D23 0.07443 -0.10724 0.000001000.00000 77 D24 -0.07976 0.08589 0.000001000.00000 78 D25 -0.07335 0.09000 0.000001000.00000 79 D26 0.01494 0.00352 0.000001000.00000 80 D27 -0.13405 0.11558 0.000001000.00000 81 D28 0.01057 -0.00274 0.000001000.00000 82 D29 -0.13842 0.10932 0.000001000.00000 83 D30 0.01935 -0.10107 0.000001000.00000 84 D31 0.01720 -0.07537 0.000001000.00000 85 D32 -0.02191 -0.00961 0.000001000.00000 86 D33 -0.01636 0.00893 0.000001000.00000 87 D34 -0.01634 0.00507 0.000001000.00000 88 D35 -0.12261 0.01108 0.000001000.00000 89 D36 -0.11706 0.02962 0.000001000.00000 90 D37 -0.11704 0.02576 0.000001000.00000 91 D38 0.05981 -0.06677 0.000001000.00000 92 D39 0.06536 -0.04824 0.000001000.00000 93 D40 0.06538 -0.05210 0.000001000.00000 94 D41 0.23557 -0.13261 0.000001000.00000 95 D42 0.06946 0.02001 0.000001000.00000 96 D43 0.12341 0.01201 0.000001000.00000 97 D44 -0.04270 0.16463 0.000001000.00000 98 D45 -0.05930 0.11777 0.000001000.00000 99 D46 -0.06368 0.11152 0.000001000.00000 RFO step: Lambda0=1.359762268D-04 Lambda=-4.04634426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.02098736 RMS(Int)= 0.00098929 Iteration 2 RMS(Cart)= 0.00075988 RMS(Int)= 0.00044672 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00044672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58949 0.00057 0.00000 0.01413 0.01410 2.60359 R2 2.02672 0.00014 0.00000 0.00128 0.00174 2.02846 R3 2.02668 -0.00045 0.00000 -0.00115 -0.00117 2.02551 R4 2.60988 -0.00028 0.00000 -0.00428 -0.00394 2.60594 R5 2.03607 -0.00130 0.00000 -0.00234 -0.00234 2.03372 R6 4.14822 -0.00261 0.00000 -0.01833 -0.01833 4.12988 R7 2.02730 0.00010 0.00000 0.00059 0.00059 2.02790 R8 2.02886 0.00000 0.00000 -0.00017 -0.00017 2.02869 R9 2.61547 0.00017 0.00000 -0.00904 -0.00938 2.60609 R10 2.02960 -0.00008 0.00000 0.00003 0.00003 2.02962 R11 2.02807 0.00002 0.00000 0.00030 0.00030 2.02837 R12 2.59465 0.00072 0.00000 0.01177 0.01149 2.60614 R13 2.03347 -0.00018 0.00000 0.00030 0.00030 2.03377 R14 2.02885 0.00006 0.00000 0.00051 0.00051 2.02936 R15 2.02739 0.00011 0.00000 0.00072 0.00072 2.02811 R16 4.19900 0.00174 0.00000 -0.10265 -0.10265 4.09635 R17 3.98068 0.00082 0.00000 0.00472 0.00439 3.98507 R18 3.98545 0.00161 0.00000 0.03021 0.03052 4.01597 A1 2.07085 0.00017 0.00000 -0.00776 -0.00830 2.06255 A2 2.07501 0.00127 0.00000 0.01605 0.01644 2.09145 A3 2.03601 -0.00129 0.00000 -0.01588 -0.01570 2.02032 A4 2.12860 0.00055 0.00000 -0.01581 -0.01619 2.11241 A5 2.07173 -0.00084 0.00000 -0.00085 -0.00099 2.07074 A6 2.04791 0.00004 0.00000 0.00575 0.00523 2.05314 A7 1.74445 0.00151 0.00000 0.02779 0.02843 1.77288 A8 2.10458 -0.00047 0.00000 -0.00170 -0.00153 2.10305 A9 2.07790 -0.00007 0.00000 -0.00193 -0.00235 2.07555 A10 1.76287 0.00006 0.00000 -0.00720 -0.00782 1.75505 A11 1.58268 -0.00049 0.00000 -0.00311 -0.00310 1.57958 A12 2.01714 0.00006 0.00000 -0.00448 -0.00449 2.01266 A13 1.78581 0.00083 0.00000 -0.00176 -0.00215 1.78366 A14 1.59109 -0.00060 0.00000 -0.00202 -0.00198 1.58911 A15 1.74611 0.00089 0.00000 0.00666 0.00693 1.75304 A16 2.07499 0.00003 0.00000 0.00359 0.00393 2.07892 A17 2.10021 -0.00059 0.00000 -0.00378 -0.00403 2.09618 A18 2.00892 0.00003 0.00000 -0.00102 -0.00104 2.00788 A19 2.11811 0.00074 0.00000 0.00567 0.00645 2.12456 A20 2.05456 -0.00049 0.00000 -0.00234 -0.00277 2.05179 A21 2.05854 -0.00044 0.00000 -0.00610 -0.00651 2.05203 A22 2.07881 -0.00031 0.00000 -0.00436 -0.00449 2.07432 A23 2.11243 -0.00008 0.00000 -0.01101 -0.01154 2.10088 A24 2.01055 0.00014 0.00000 -0.00350 -0.00390 2.00665 A25 1.74657 0.00021 0.00000 0.04341 0.04378 1.79035 A26 1.56079 0.00021 0.00000 0.00485 0.00487 1.56566 A27 1.82307 -0.00087 0.00000 -0.03537 -0.03647 1.78660 A28 1.69980 0.00102 0.00000 -0.00465 -0.00396 1.69584 A29 2.58892 -0.00002 0.00000 -0.02188 -0.02366 2.56526 A30 2.52828 -0.00108 0.00000 -0.00250 -0.00282 2.52546 A31 0.89574 -0.00075 0.00000 -0.00890 -0.00874 0.88700 A32 1.63323 -0.00038 0.00000 0.00523 0.00525 1.63848 A33 1.76703 0.00034 0.00000 0.01310 0.01276 1.77979 A34 1.56370 -0.00020 0.00000 0.02689 0.02689 1.59059 A35 1.75162 0.00041 0.00000 0.00545 0.00583 1.75745 D1 -0.42784 -0.00236 0.00000 -0.07944 -0.07981 -0.50765 D2 3.00226 -0.00135 0.00000 -0.03653 -0.03648 2.96578 D3 -3.08590 -0.00233 0.00000 -0.05815 -0.05879 3.13849 D4 0.34420 -0.00132 0.00000 -0.01524 -0.01547 0.32873 D5 -1.26253 0.00143 0.00000 0.06493 0.06523 -1.19729 D6 3.11483 0.00051 0.00000 0.05533 0.05578 -3.11257 D7 0.41976 0.00171 0.00000 0.07692 0.07750 0.49726 D8 1.59429 0.00030 0.00000 0.02159 0.02140 1.61569 D9 -0.31154 -0.00063 0.00000 0.01200 0.01195 -0.29959 D10 -3.00661 0.00057 0.00000 0.03359 0.03367 -2.97294 D11 0.03945 0.00007 0.00000 -0.00219 -0.00276 0.03669 D12 2.13272 0.00006 0.00000 0.00073 0.00046 2.13318 D13 -2.13016 0.00007 0.00000 0.00000 -0.00027 -2.13043 D14 2.20506 0.00012 0.00000 0.00334 0.00300 2.20806 D15 -1.98486 0.00011 0.00000 0.00626 0.00622 -1.97863 D16 0.03545 0.00012 0.00000 0.00552 0.00550 0.04095 D17 -2.04939 0.00007 0.00000 -0.00273 -0.00308 -2.05247 D18 0.04388 0.00007 0.00000 0.00019 0.00014 0.04402 D19 2.06419 0.00007 0.00000 -0.00054 -0.00058 2.06360 D20 1.17800 -0.00151 0.00000 -0.02020 -0.02042 1.15759 D21 -1.61579 -0.00082 0.00000 -0.00999 -0.01001 -1.62580 D22 -0.53752 -0.00131 0.00000 -0.01786 -0.01797 -0.55550 D23 2.95187 -0.00061 0.00000 -0.00765 -0.00757 2.94430 D24 3.09001 -0.00009 0.00000 -0.01484 -0.01510 3.07491 D25 0.29622 0.00060 0.00000 -0.00463 -0.00470 0.29152 D26 0.46991 0.00181 0.00000 0.05638 0.05642 0.52633 D27 -3.11437 0.00121 0.00000 0.00698 0.00736 -3.10701 D28 -3.02024 0.00110 0.00000 0.04688 0.04673 -2.97351 D29 -0.32134 0.00050 0.00000 -0.00252 -0.00232 -0.32367 D30 1.22852 -0.00196 0.00000 -0.05108 -0.05157 1.17695 D31 -1.62456 -0.00095 0.00000 -0.00817 -0.00824 -1.63281 D32 0.02813 -0.00023 0.00000 -0.00920 -0.00893 0.01920 D33 -2.06000 0.00009 0.00000 -0.01215 -0.01236 -2.07235 D34 2.20625 -0.00004 0.00000 -0.01438 -0.01456 2.19170 D35 2.10555 0.00000 0.00000 -0.01237 -0.01187 2.09367 D36 0.01742 0.00032 0.00000 -0.01532 -0.01530 0.00212 D37 -1.99951 0.00019 0.00000 -0.01755 -0.01750 -2.01701 D38 -2.12803 -0.00139 0.00000 -0.03184 -0.03093 -2.15896 D39 2.06703 -0.00107 0.00000 -0.03479 -0.03436 2.03267 D40 0.05010 -0.00120 0.00000 -0.03701 -0.03656 0.01354 D41 2.92679 -0.00045 0.00000 0.02159 0.02217 2.94896 D42 0.23172 0.00075 0.00000 0.04318 0.04389 0.27561 D43 3.06760 0.00255 0.00000 0.10710 0.10550 -3.11008 D44 0.37254 0.00376 0.00000 0.12869 0.12722 0.49976 D45 -1.20347 0.00192 0.00000 0.01836 0.01860 -1.18486 D46 1.58956 0.00122 0.00000 0.00886 0.00892 1.59848 Item Value Threshold Converged? Maximum Force 0.003756 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.085349 0.001800 NO RMS Displacement 0.021223 0.001200 NO Predicted change in Energy=-1.680086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792832 0.188514 0.230529 2 6 0 -1.266015 -0.213904 1.438318 3 6 0 -0.753528 0.703417 2.331367 4 6 0 1.032135 1.392299 1.276382 5 6 0 0.958171 0.692214 0.090518 6 6 0 -0.047180 0.921125 -0.825350 7 1 0 -2.232796 1.165739 0.169861 8 1 0 -0.973294 -1.242783 1.556335 9 1 0 1.478955 -0.247917 0.033992 10 1 0 -0.473619 1.904479 -0.891715 11 1 0 -0.102066 0.341658 -1.727029 12 1 0 -2.183477 -0.541237 -0.450446 13 1 0 -0.321171 0.378270 3.258149 14 1 0 -1.148462 1.701665 2.334279 15 1 0 0.682477 2.407368 1.306633 16 1 0 1.789486 1.150942 1.997688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377763 0.000000 3 C 2.399750 1.379006 0.000000 4 C 3.243971 2.808488 2.185439 0.000000 5 C 2.800238 2.754018 2.819830 1.379081 0.000000 6 C 2.167694 2.810345 3.242096 2.409191 1.379110 7 H 1.073415 2.108806 2.659715 3.454778 3.226886 8 H 2.116132 1.076200 2.106340 3.323218 3.102159 9 H 3.306613 3.083529 3.341699 2.105586 1.076224 10 H 2.438091 3.247228 3.450965 2.688916 2.117638 11 H 2.591173 3.418018 4.126240 3.377979 2.133183 12 H 1.071852 2.125161 3.366363 4.130455 3.418186 13 H 3.371688 2.134289 1.073116 2.605205 3.430621 14 H 2.670319 2.118011 1.073537 2.443329 3.239037 15 H 3.494062 3.268797 2.452681 1.074030 2.120542 16 H 4.108785 3.392902 2.603563 1.073366 2.130449 6 7 8 9 10 6 C 0.000000 7 H 2.413959 0.000000 8 H 3.348524 3.051170 0.000000 9 H 2.105758 3.974165 3.053001 0.000000 10 H 1.073890 2.183434 4.018443 3.049965 0.000000 11 H 1.073229 2.969396 3.748330 2.438939 1.810583 12 H 2.615879 1.816861 2.446197 3.705959 3.016598 13 H 4.128526 3.716442 2.439108 3.745365 4.424243 14 H 3.435887 2.479456 3.050517 3.999440 3.302058 15 H 2.699383 3.366409 4.015911 3.050334 2.534205 16 H 3.375751 4.418135 3.682073 2.430913 3.746747 11 12 13 14 15 11 H 0.000000 12 H 2.596429 0.000000 13 H 4.990126 4.250571 0.000000 14 H 4.408944 3.722440 1.813649 0.000000 15 H 3.753102 4.471610 2.988807 2.215043 0.000000 16 H 4.255164 4.963996 2.576947 3.008011 1.811527 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 1.071147 -1.212117 0.170651 2 6 0 1.375559 -0.009932 -0.429611 3 6 0 1.105269 1.187221 0.199219 4 6 0 -1.079735 1.216265 0.166694 5 6 0 -1.378404 0.006948 -0.425094 6 6 0 -1.096336 -1.192716 0.193929 7 1 0 1.076727 -1.258946 1.243029 8 1 0 1.533807 0.009821 -1.493930 9 1 0 -1.519163 -0.004011 -1.492017 10 1 0 -1.106468 -1.237143 1.266851 11 1 0 -1.309138 -2.121440 -0.300042 12 1 0 1.287012 -2.131219 -0.336814 13 1 0 1.321548 2.118924 -0.287331 14 1 0 1.099171 1.220236 1.272231 15 1 0 -1.114267 1.296875 1.237138 16 1 0 -1.254225 2.132892 -0.363836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5457048 3.7185511 2.3773047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6467998131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602023906 A.U. after 13 cycles Convg = 0.5789D-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 0.003422358 0.001354655 -0.002383432 2 6 -0.002716173 0.002583196 0.007399587 3 6 0.003480322 -0.001493314 -0.003114749 4 6 -0.000942101 -0.001597508 -0.000008232 5 6 0.003024797 0.002547967 0.000775554 6 6 -0.004032728 -0.002217583 0.001070055 7 1 -0.002949914 -0.001162535 -0.000458439 8 1 -0.001603771 -0.000095118 -0.000469265 9 1 0.000782836 0.000530022 -0.000621163 10 1 0.000857242 0.000447300 -0.001009119 11 1 0.000253575 -0.000494374 0.000132139 12 1 0.000644724 0.000171654 -0.002399052 13 1 0.000441856 -0.000190390 -0.000154173 14 1 -0.000973722 -0.000275786 0.001244362 15 1 0.000113132 -0.000034836 0.000155348 16 1 0.000197567 -0.000073351 -0.000159422 ------------------------------------------------------------------- Cartesian Forces: Max 0.007399587 RMS 0.001935662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001997003 RMS 0.000655055 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.25571 0.00707 0.00992 0.01755 0.01896 Eigenvalues --- 0.02168 0.03781 0.04408 0.04860 0.05208 Eigenvalues --- 0.05656 0.05818 0.06235 0.06576 0.06865 Eigenvalues --- 0.07761 0.07990 0.08130 0.08439 0.08566 Eigenvalues --- 0.09782 0.09988 0.14964 0.15053 0.15277 Eigenvalues --- 0.18736 0.19176 0.21058 0.27683 0.31913 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37298 0.38469 0.39466 Eigenvalues --- 0.41077 0.436611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D9 D3 D44 1 0.55435 -0.54060 -0.16687 -0.15539 0.14307 A7 D4 D41 D6 R9 1 0.13446 -0.13336 -0.13218 -0.13072 0.12642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00210 -0.08362 -0.00009 -0.25571 2 R2 -0.04793 0.02065 -0.00170 0.00707 3 R3 -0.02471 -0.02801 0.00395 0.00992 4 R4 -0.05320 0.12051 0.00025 0.01755 5 R5 0.00132 -0.05582 0.00028 0.01896 6 R6 0.44899 -0.54060 -0.00015 0.02168 7 R7 0.00123 0.00095 -0.00054 0.03781 8 R8 0.00208 -0.00650 0.00005 0.04408 9 R9 -0.06429 0.12642 -0.00057 0.04860 10 R10 0.00096 -0.00230 -0.00064 0.05208 11 R11 0.00065 -0.00006 -0.00037 0.05656 12 R12 0.02227 -0.11175 0.00012 0.05818 13 R13 0.00172 -0.00978 0.00014 0.06235 14 R14 0.00409 -0.00173 -0.00019 0.06576 15 R15 0.00311 -0.00019 0.00032 0.06865 16 R16 -0.42923 0.55435 -0.00006 0.07761 17 R17 -0.16083 -0.01354 -0.00027 0.07990 18 R18 -0.19509 0.01897 -0.00013 0.08130 19 A1 -0.10573 0.03792 0.00045 0.08439 20 A2 -0.15498 0.10299 0.00055 0.08566 21 A3 0.18194 -0.06267 0.00102 0.09782 22 A4 -0.04982 0.02669 -0.00098 0.09988 23 A5 0.04439 -0.05607 0.00101 0.14964 24 A6 0.00682 0.02186 0.00109 0.15053 25 A7 -0.06591 0.13446 -0.00092 0.15277 26 A8 0.06417 -0.05596 -0.00053 0.18736 27 A9 0.01485 -0.02522 0.00026 0.19176 28 A10 -0.09915 0.02099 0.00220 0.21058 29 A11 0.00897 -0.01537 0.00190 0.27683 30 A12 -0.00900 0.01689 -0.00033 0.31913 31 A13 -0.08864 0.10254 0.00014 0.36018 32 A14 -0.01496 0.01652 0.00014 0.36347 33 A15 -0.03135 0.06070 0.00011 0.36770 34 A16 0.02620 -0.04330 -0.00004 0.36878 35 A17 0.03514 -0.04083 0.00005 0.36965 36 A18 0.00299 -0.00161 0.00007 0.37105 37 A19 -0.00108 0.02947 0.00017 0.37150 38 A20 0.00550 -0.02074 -0.00090 0.37298 39 A21 -0.00555 -0.00902 0.00080 0.38469 40 A22 -0.02288 0.00648 -0.00080 0.39466 41 A23 -0.02517 0.02216 -0.00224 0.41077 42 A24 -0.01546 0.02041 -0.00086 0.43661 43 A25 0.14271 -0.12054 0.000001000.00000 44 A26 -0.03919 -0.02839 0.000001000.00000 45 A27 0.06830 -0.01847 0.000001000.00000 46 A28 -0.08587 0.03009 0.000001000.00000 47 A29 0.01142 -0.01140 0.000001000.00000 48 A30 0.08115 -0.05681 0.000001000.00000 49 A31 0.07958 -0.02113 0.000001000.00000 50 A32 0.00182 -0.03587 0.000001000.00000 51 A33 0.03614 -0.03556 0.000001000.00000 52 A34 0.05090 -0.08397 0.000001000.00000 53 A35 0.04784 0.01326 0.000001000.00000 54 D1 0.02038 -0.00525 0.000001000.00000 55 D2 0.01389 0.01678 0.000001000.00000 56 D3 0.13773 -0.15539 0.000001000.00000 57 D4 0.13124 -0.13336 0.000001000.00000 58 D5 0.09223 -0.03474 0.000001000.00000 59 D6 0.23346 -0.13072 0.000001000.00000 60 D7 0.06848 0.01855 0.000001000.00000 61 D8 0.10570 -0.07088 0.000001000.00000 62 D9 0.24693 -0.16687 0.000001000.00000 63 D10 0.08195 -0.01760 0.000001000.00000 64 D11 -0.00924 0.02010 0.000001000.00000 65 D12 0.00095 -0.00532 0.000001000.00000 66 D13 -0.00261 0.00318 0.000001000.00000 67 D14 -0.00107 0.01655 0.000001000.00000 68 D15 0.00912 -0.00887 0.000001000.00000 69 D16 0.00556 -0.00037 0.000001000.00000 70 D17 -0.01830 0.03267 0.000001000.00000 71 D18 -0.00812 0.00725 0.000001000.00000 72 D19 -0.01167 0.01575 0.000001000.00000 73 D20 0.00699 -0.04163 0.000001000.00000 74 D21 0.01161 -0.03843 0.000001000.00000 75 D22 0.06949 -0.10913 0.000001000.00000 76 D23 0.07412 -0.10593 0.000001000.00000 77 D24 -0.07790 0.08670 0.000001000.00000 78 D25 -0.07327 0.08990 0.000001000.00000 79 D26 0.01166 -0.00191 0.000001000.00000 80 D27 -0.13643 0.11474 0.000001000.00000 81 D28 0.00919 -0.00741 0.000001000.00000 82 D29 -0.13890 0.10925 0.000001000.00000 83 D30 0.02489 -0.09568 0.000001000.00000 84 D31 0.01840 -0.07365 0.000001000.00000 85 D32 -0.02104 -0.00741 0.000001000.00000 86 D33 -0.01566 0.01252 0.000001000.00000 87 D34 -0.01639 0.00852 0.000001000.00000 88 D35 -0.12323 0.01043 0.000001000.00000 89 D36 -0.11786 0.03036 0.000001000.00000 90 D37 -0.11858 0.02636 0.000001000.00000 91 D38 0.06150 -0.06282 0.000001000.00000 92 D39 0.06687 -0.04290 0.000001000.00000 93 D40 0.06615 -0.04689 0.000001000.00000 94 D41 0.22762 -0.13218 0.000001000.00000 95 D42 0.06264 0.01709 0.000001000.00000 96 D43 0.12324 -0.00620 0.000001000.00000 97 D44 -0.04174 0.14307 0.000001000.00000 98 D45 -0.06283 0.11599 0.000001000.00000 99 D46 -0.06530 0.11050 0.000001000.00000 RFO step: Lambda0=2.957781650D-08 Lambda=-1.79623256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.02110006 RMS(Int)= 0.00075644 Iteration 2 RMS(Cart)= 0.00066062 RMS(Int)= 0.00039437 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00039437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60359 0.00144 0.00000 0.01574 0.01573 2.61932 R2 2.02846 -0.00026 0.00000 0.00158 0.00221 2.03067 R3 2.02551 -0.00010 0.00000 -0.00005 -0.00001 2.02549 R4 2.60594 -0.00135 0.00000 -0.00392 -0.00365 2.60229 R5 2.03372 -0.00040 0.00000 -0.00201 -0.00201 2.03172 R6 4.12988 0.00054 0.00000 -0.03215 -0.03210 4.09778 R7 2.02790 0.00010 0.00000 0.00077 0.00077 2.02867 R8 2.02869 0.00011 0.00000 0.00012 0.00012 2.02881 R9 2.60609 -0.00087 0.00000 -0.00732 -0.00756 2.59853 R10 2.02962 -0.00007 0.00000 -0.00015 -0.00015 2.02948 R11 2.02837 0.00005 0.00000 0.00043 0.00043 2.02880 R12 2.60614 0.00171 0.00000 0.01334 0.01319 2.61933 R13 2.03377 -0.00005 0.00000 0.00038 0.00038 2.03415 R14 2.02936 0.00013 0.00000 0.00090 0.00090 2.03025 R15 2.02811 0.00014 0.00000 0.00107 0.00107 2.02918 R16 4.09635 -0.00080 0.00000 -0.09874 -0.09879 3.99756 R17 3.98507 0.00099 0.00000 0.00603 0.00553 3.99059 R18 4.01597 0.00145 0.00000 0.02791 0.02816 4.04413 A1 2.06255 -0.00008 0.00000 -0.00799 -0.00879 2.05376 A2 2.09145 0.00021 0.00000 0.01212 0.01234 2.10379 A3 2.02032 -0.00060 0.00000 -0.01631 -0.01589 2.00442 A4 2.11241 0.00079 0.00000 -0.00988 -0.01026 2.10215 A5 2.07074 -0.00069 0.00000 -0.00654 -0.00663 2.06410 A6 2.05314 -0.00024 0.00000 0.00331 0.00270 2.05584 A7 1.77288 0.00050 0.00000 0.02976 0.03008 1.80296 A8 2.10305 -0.00009 0.00000 -0.00472 -0.00480 2.09825 A9 2.07555 -0.00005 0.00000 -0.00237 -0.00275 2.07280 A10 1.75505 0.00006 0.00000 -0.00021 -0.00051 1.75455 A11 1.57958 -0.00015 0.00000 -0.00214 -0.00212 1.57747 A12 2.01266 -0.00006 0.00000 -0.00592 -0.00598 2.00667 A13 1.78366 0.00015 0.00000 0.00063 0.00019 1.78385 A14 1.58911 -0.00066 0.00000 -0.00360 -0.00348 1.58563 A15 1.75304 0.00067 0.00000 0.01155 0.01178 1.76482 A16 2.07892 0.00035 0.00000 0.00261 0.00283 2.08174 A17 2.09618 -0.00045 0.00000 -0.00506 -0.00521 2.09097 A18 2.00788 0.00002 0.00000 -0.00149 -0.00153 2.00635 A19 2.12456 0.00040 0.00000 0.00612 0.00662 2.13118 A20 2.05179 -0.00028 0.00000 -0.00248 -0.00280 2.04899 A21 2.05203 -0.00028 0.00000 -0.00606 -0.00631 2.04572 A22 2.07432 -0.00013 0.00000 -0.00370 -0.00410 2.07022 A23 2.10088 -0.00039 0.00000 -0.01600 -0.01657 2.08432 A24 2.00665 0.00006 0.00000 -0.00482 -0.00531 2.00133 A25 1.79035 -0.00007 0.00000 0.03262 0.03260 1.82295 A26 1.56566 0.00112 0.00000 0.02494 0.02504 1.59069 A27 1.78660 -0.00011 0.00000 -0.03477 -0.03520 1.75141 A28 1.69584 0.00130 0.00000 0.00588 0.00673 1.70257 A29 2.56526 0.00053 0.00000 -0.01678 -0.01844 2.54682 A30 2.52546 -0.00102 0.00000 -0.01033 -0.01072 2.51474 A31 0.88700 -0.00055 0.00000 -0.00858 -0.00828 0.87872 A32 1.63848 -0.00048 0.00000 -0.00193 -0.00194 1.63654 A33 1.77979 0.00081 0.00000 0.02063 0.02028 1.80007 A34 1.59059 -0.00009 0.00000 0.02551 0.02544 1.61603 A35 1.75745 0.00024 0.00000 0.00669 0.00719 1.76465 D1 -0.50765 -0.00200 0.00000 -0.09095 -0.09114 -0.59879 D2 2.96578 -0.00148 0.00000 -0.04668 -0.04662 2.91916 D3 3.13849 -0.00084 0.00000 -0.06000 -0.06054 3.07795 D4 0.32873 -0.00032 0.00000 -0.01573 -0.01602 0.31271 D5 -1.19729 0.00077 0.00000 0.06035 0.06061 -1.13669 D6 -3.11257 0.00038 0.00000 0.04182 0.04217 -3.07041 D7 0.49726 0.00088 0.00000 0.07450 0.07488 0.57214 D8 1.61569 0.00018 0.00000 0.01473 0.01460 1.63029 D9 -0.29959 -0.00021 0.00000 -0.00379 -0.00384 -0.30343 D10 -2.97294 0.00028 0.00000 0.02889 0.02887 -2.94407 D11 0.03669 -0.00031 0.00000 -0.01022 -0.01061 0.02607 D12 2.13318 -0.00009 0.00000 -0.00837 -0.00857 2.12461 D13 -2.13043 -0.00014 0.00000 -0.00940 -0.00960 -2.14003 D14 2.20806 -0.00020 0.00000 -0.00452 -0.00468 2.20338 D15 -1.97863 0.00001 0.00000 -0.00267 -0.00263 -1.98127 D16 0.04095 -0.00003 0.00000 -0.00370 -0.00366 0.03728 D17 -2.05247 -0.00029 0.00000 -0.01104 -0.01128 -2.06375 D18 0.04402 -0.00007 0.00000 -0.00919 -0.00924 0.03478 D19 2.06360 -0.00011 0.00000 -0.01023 -0.01027 2.05333 D20 1.15759 -0.00121 0.00000 -0.02704 -0.02715 1.13044 D21 -1.62580 -0.00064 0.00000 -0.01809 -0.01803 -1.64383 D22 -0.55550 -0.00063 0.00000 -0.02393 -0.02398 -0.57948 D23 2.94430 -0.00006 0.00000 -0.01498 -0.01486 2.92944 D24 3.07491 -0.00047 0.00000 -0.01455 -0.01477 3.06014 D25 0.29152 0.00010 0.00000 -0.00560 -0.00565 0.28587 D26 0.52633 0.00153 0.00000 0.07126 0.07127 0.59761 D27 -3.10701 0.00051 0.00000 0.01445 0.01491 -3.09210 D28 -2.97351 0.00097 0.00000 0.06301 0.06285 -2.91066 D29 -0.32367 -0.00006 0.00000 0.00620 0.00649 -0.31718 D30 1.17695 -0.00075 0.00000 -0.04563 -0.04597 1.13098 D31 -1.63281 -0.00024 0.00000 -0.00137 -0.00145 -1.63426 D32 0.01920 -0.00014 0.00000 -0.01467 -0.01458 0.00462 D33 -2.07235 -0.00011 0.00000 -0.02036 -0.02072 -2.09307 D34 2.19170 -0.00018 0.00000 -0.02177 -0.02203 2.16967 D35 2.09367 0.00005 0.00000 -0.01280 -0.01213 2.08154 D36 0.00212 0.00008 0.00000 -0.01849 -0.01827 -0.01615 D37 -2.01701 0.00002 0.00000 -0.01990 -0.01958 -2.03659 D38 -2.15896 -0.00030 0.00000 -0.02712 -0.02647 -2.18543 D39 2.03267 -0.00027 0.00000 -0.03281 -0.03261 2.00006 D40 0.01354 -0.00034 0.00000 -0.03422 -0.03392 -0.02038 D41 2.94896 -0.00039 0.00000 0.00401 0.00469 2.95366 D42 0.27561 0.00011 0.00000 0.03669 0.03741 0.31302 D43 -3.11008 0.00106 0.00000 0.08989 0.08866 -3.02142 D44 0.49976 0.00155 0.00000 0.12258 0.12137 0.62113 D45 -1.18486 0.00120 0.00000 0.03018 0.03046 -1.15440 D46 1.59848 0.00063 0.00000 0.02193 0.02204 1.62052 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.080569 0.001800 NO RMS Displacement 0.021257 0.001200 NO Predicted change in Energy=-9.295116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775548 0.199981 0.222193 2 6 0 -1.286057 -0.213769 1.451194 3 6 0 -0.738877 0.697292 2.326919 4 6 0 1.027337 1.396152 1.280847 5 6 0 0.955443 0.704403 0.094609 6 6 0 -0.071621 0.905231 -0.814266 7 1 0 -2.235723 1.169593 0.169069 8 1 0 -1.015929 -1.247644 1.569743 9 1 0 1.496225 -0.224009 0.029024 10 1 0 -0.482307 1.892705 -0.916670 11 1 0 -0.110651 0.308891 -1.706397 12 1 0 -2.148402 -0.514785 -0.484165 13 1 0 -0.301821 0.364851 3.249374 14 1 0 -1.131861 1.696208 2.345594 15 1 0 0.670269 2.408208 1.321082 16 1 0 1.796307 1.158541 1.991362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386086 0.000000 3 C 2.398307 1.377074 0.000000 4 C 3.226102 2.823588 2.168451 0.000000 5 C 2.780113 2.776272 2.802495 1.375081 0.000000 6 C 2.115418 2.803449 3.217998 2.416239 1.386090 7 H 1.074583 2.111730 2.668320 3.454698 3.225754 8 H 2.118615 1.075137 2.105434 3.353812 3.142104 9 H 3.304782 3.124702 3.335385 2.100437 1.076427 10 H 2.415533 3.269561 3.466368 2.711950 2.121762 11 H 2.550139 3.409566 4.100385 3.376504 2.129931 12 H 1.071846 2.140062 3.370176 4.105151 3.384561 13 H 3.370886 2.130016 1.073526 2.589467 3.412997 14 H 2.676165 2.114649 1.073600 2.426078 3.226058 15 H 3.473592 3.273974 2.434057 1.073952 2.118611 16 H 4.099628 3.417014 2.598558 1.073595 2.123904 6 7 8 9 10 6 C 0.000000 7 H 2.391689 0.000000 8 H 3.348147 3.048413 0.000000 9 H 2.108189 3.986123 3.119706 0.000000 10 H 1.074363 2.185450 4.040891 3.047853 0.000000 11 H 1.073798 2.962113 3.738372 2.424401 1.808387 12 H 2.537407 1.808720 2.457258 3.692049 2.959551 13 H 4.105870 3.725032 2.435416 3.735020 4.441040 14 H 3.425562 2.496617 3.046580 3.995067 3.332101 15 H 2.714600 3.362454 4.033653 3.046339 2.569379 16 H 3.380070 4.424720 3.725073 2.419145 3.766661 11 12 13 14 15 11 H 0.000000 12 H 2.514901 0.000000 13 H 4.959772 4.257104 0.000000 14 H 4.402971 3.732209 1.810606 0.000000 15 H 3.765979 4.443840 2.972974 2.191858 0.000000 16 H 4.246389 4.948635 2.571902 2.998122 1.810775 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 -1.059735 1.198702 0.174414 2 6 0 -1.396455 -0.007365 -0.419939 3 6 0 -1.076880 -1.199487 0.190838 4 6 0 1.091458 -1.205477 0.169523 5 6 0 1.379792 0.004045 -0.417644 6 6 0 1.055633 1.210459 0.182966 7 1 0 -1.085741 1.250714 1.247423 8 1 0 -1.577287 -0.019746 -1.479688 9 1 0 1.542258 0.011914 -1.481711 10 1 0 1.099500 1.280110 1.254171 11 1 0 1.259481 2.128953 -0.334582 12 1 0 -1.255404 2.125990 -0.326291 13 1 0 -1.280467 -2.130974 -0.302459 14 1 0 -1.073626 -1.245823 1.263433 15 1 0 1.117677 -1.289165 1.239889 16 1 0 1.290729 -2.117238 -0.361128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5471917 3.7579230 2.3864323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9930666123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602920520 A.U. after 14 cycles Convg = 0.5995D-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 0.004523798 0.004801944 -0.005504283 2 6 0.002845781 0.003049124 0.003432695 3 6 -0.005148028 -0.004131834 0.002251974 4 6 0.003333740 0.000577840 -0.004279402 5 6 0.003361731 0.000910679 0.001808943 6 6 -0.005776544 -0.002210590 0.002627046 7 1 -0.001998257 -0.000986538 -0.000414670 8 1 -0.000483618 -0.000747289 -0.000266943 9 1 0.000073719 -0.000019671 -0.000018841 10 1 0.000482958 0.000298647 -0.000593299 11 1 0.000363184 0.000217437 -0.000336765 12 1 -0.001536068 -0.001664269 0.000491138 13 1 0.000345431 -0.000099325 -0.000068512 14 1 0.000425550 0.000370106 0.000198172 15 1 -0.000556210 -0.000225261 0.000331997 16 1 -0.000257168 -0.000140999 0.000340750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005776544 RMS 0.002307031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003819334 RMS 0.000812494 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.25725 0.00725 0.01211 0.01722 0.01917 Eigenvalues --- 0.02201 0.03822 0.04456 0.04845 0.05226 Eigenvalues --- 0.05713 0.05932 0.06233 0.06521 0.06872 Eigenvalues --- 0.07757 0.07973 0.08112 0.08454 0.08507 Eigenvalues --- 0.09893 0.10107 0.14969 0.15129 0.15340 Eigenvalues --- 0.18875 0.19267 0.21119 0.27495 0.31880 Eigenvalues --- 0.36018 0.36347 0.36770 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37270 0.38489 0.39506 Eigenvalues --- 0.41015 0.435591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D9 D3 D6 1 0.57712 -0.53269 -0.16556 -0.14222 -0.13785 D41 D4 A25 R9 A7 1 -0.13062 -0.13023 -0.12957 0.12797 0.12575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00393 -0.08805 -0.00593 -0.25725 2 R2 -0.04835 0.01955 -0.00036 0.00725 3 R3 -0.02780 -0.02762 0.00109 0.01211 4 R4 -0.05252 0.12095 -0.00002 0.01722 5 R5 0.00133 -0.05530 0.00001 0.01917 6 R6 0.45156 -0.53269 -0.00001 0.02201 7 R7 0.00121 0.00075 -0.00044 0.03822 8 R8 0.00207 -0.00651 -0.00025 0.04456 9 R9 -0.06390 0.12797 -0.00088 0.04845 10 R10 0.00096 -0.00227 -0.00111 0.05226 11 R11 0.00064 -0.00018 0.00007 0.05713 12 R12 0.02239 -0.11447 -0.00070 0.05932 13 R13 0.00170 -0.00984 -0.00014 0.06233 14 R14 0.00410 -0.00194 0.00025 0.06521 15 R15 0.00314 -0.00044 0.00062 0.06872 16 R16 -0.42837 0.57712 -0.00015 0.07757 17 R17 -0.16457 -0.01228 -0.00042 0.07973 18 R18 -0.19631 0.01159 0.00006 0.08112 19 A1 -0.10906 0.04270 0.00051 0.08454 20 A2 -0.15646 0.10084 0.00042 0.08507 21 A3 0.18124 -0.05756 0.00039 0.09893 22 A4 -0.05161 0.02994 -0.00076 0.10107 23 A5 0.04465 -0.05517 0.00031 0.14969 24 A6 0.00939 0.01987 0.00053 0.15129 25 A7 -0.06659 0.12575 -0.00209 0.15340 26 A8 0.06672 -0.05619 -0.00042 0.18875 27 A9 0.01616 -0.02634 0.00050 0.19267 28 A10 -0.09893 0.02192 0.00248 0.21119 29 A11 0.00802 -0.01333 0.00213 0.27495 30 A12 -0.00760 0.01693 -0.00076 0.31880 31 A13 -0.08894 0.10071 0.00015 0.36018 32 A14 -0.01410 0.01727 0.00015 0.36347 33 A15 -0.03185 0.05882 -0.00002 0.36770 34 A16 0.02613 -0.04383 -0.00002 0.36878 35 A17 0.03587 -0.04031 0.00008 0.36965 36 A18 0.00351 -0.00178 0.00012 0.37105 37 A19 -0.00097 0.02800 0.00019 0.37150 38 A20 0.00561 -0.02010 -0.00037 0.37270 39 A21 -0.00545 -0.00769 0.00054 0.38489 40 A22 -0.02582 0.01051 -0.00124 0.39506 41 A23 -0.02729 0.02746 -0.00223 0.41015 42 A24 -0.01814 0.02344 -0.00092 0.43559 43 A25 0.14372 -0.12957 0.000001000.00000 44 A26 -0.03689 -0.03294 0.000001000.00000 45 A27 0.07045 -0.01156 0.000001000.00000 46 A28 -0.08851 0.02995 0.000001000.00000 47 A29 0.01497 -0.01226 0.000001000.00000 48 A30 0.08202 -0.05500 0.000001000.00000 49 A31 0.07912 -0.01916 0.000001000.00000 50 A32 0.00133 -0.03496 0.000001000.00000 51 A33 0.03480 -0.04040 0.000001000.00000 52 A34 0.05193 -0.08920 0.000001000.00000 53 A35 0.04923 0.01084 0.000001000.00000 54 D1 0.02624 0.01471 0.000001000.00000 55 D2 0.01659 0.02670 0.000001000.00000 56 D3 0.14264 -0.14222 0.000001000.00000 57 D4 0.13299 -0.13023 0.000001000.00000 58 D5 0.08790 -0.04743 0.000001000.00000 59 D6 0.22747 -0.13785 0.000001000.00000 60 D7 0.06339 0.00231 0.000001000.00000 61 D8 0.10499 -0.07514 0.000001000.00000 62 D9 0.24456 -0.16556 0.000001000.00000 63 D10 0.08048 -0.02540 0.000001000.00000 64 D11 -0.00894 0.02185 0.000001000.00000 65 D12 0.00167 -0.00453 0.000001000.00000 66 D13 -0.00144 0.00405 0.000001000.00000 67 D14 -0.00281 0.01830 0.000001000.00000 68 D15 0.00779 -0.00809 0.000001000.00000 69 D16 0.00469 0.00050 0.000001000.00000 70 D17 -0.01841 0.03491 0.000001000.00000 71 D18 -0.00781 0.00853 0.000001000.00000 72 D19 -0.01091 0.01711 0.000001000.00000 73 D20 0.00854 -0.03583 0.000001000.00000 74 D21 0.01209 -0.03439 0.000001000.00000 75 D22 0.07052 -0.10332 0.000001000.00000 76 D23 0.07406 -0.10188 0.000001000.00000 77 D24 -0.07644 0.08866 0.000001000.00000 78 D25 -0.07290 0.09010 0.000001000.00000 79 D26 0.00889 -0.01744 0.000001000.00000 80 D27 -0.13731 0.11091 0.000001000.00000 81 D28 0.00754 -0.02137 0.000001000.00000 82 D29 -0.13866 0.10699 0.000001000.00000 83 D30 0.02732 -0.08361 0.000001000.00000 84 D31 0.01767 -0.07162 0.000001000.00000 85 D32 -0.02090 -0.00293 0.000001000.00000 86 D33 -0.01588 0.02014 0.000001000.00000 87 D34 -0.01680 0.01583 0.000001000.00000 88 D35 -0.12244 0.01021 0.000001000.00000 89 D36 -0.11742 0.03328 0.000001000.00000 90 D37 -0.11833 0.02897 0.000001000.00000 91 D38 0.06273 -0.05688 0.000001000.00000 92 D39 0.06775 -0.03382 0.000001000.00000 93 D40 0.06684 -0.03813 0.000001000.00000 94 D41 0.22099 -0.13062 0.000001000.00000 95 D42 0.05691 0.00954 0.000001000.00000 96 D43 0.12506 -0.03306 0.000001000.00000 97 D44 -0.03902 0.10710 0.000001000.00000 98 D45 -0.06489 0.10912 0.000001000.00000 99 D46 -0.06623 0.10520 0.000001000.00000 RFO step: Lambda0=1.364732003D-04 Lambda=-2.88856788D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00932913 RMS(Int)= 0.00008060 Iteration 2 RMS(Cart)= 0.00008025 RMS(Int)= 0.00003896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61932 0.00189 0.00000 0.00554 0.00553 2.62486 R2 2.03067 -0.00059 0.00000 0.00035 0.00041 2.03108 R3 2.02549 0.00038 0.00000 0.00143 0.00145 2.02694 R4 2.60229 -0.00215 0.00000 -0.00060 -0.00059 2.60170 R5 2.03172 0.00057 0.00000 -0.00010 -0.00010 2.03162 R6 4.09778 0.00382 0.00000 -0.02559 -0.02559 4.07219 R7 2.02867 0.00011 0.00000 0.00052 0.00052 2.02919 R8 2.02881 0.00019 0.00000 0.00029 0.00029 2.02911 R9 2.59853 -0.00182 0.00000 0.00072 0.00072 2.59924 R10 2.02948 -0.00001 0.00000 -0.00015 -0.00015 2.02933 R11 2.02880 0.00007 0.00000 0.00032 0.00032 2.02912 R12 2.61933 0.00217 0.00000 0.00457 0.00458 2.62391 R13 2.03415 0.00006 0.00000 0.00012 0.00012 2.03427 R14 2.03025 0.00015 0.00000 0.00058 0.00058 2.03083 R15 2.02918 0.00015 0.00000 0.00068 0.00068 2.02987 R16 3.99756 -0.00313 0.00000 -0.02047 -0.02047 3.97709 R17 3.99059 0.00106 0.00000 0.00731 0.00727 3.99786 R18 4.04413 0.00091 0.00000 0.00461 0.00460 4.04873 A1 2.05376 -0.00012 0.00000 0.00176 0.00169 2.05545 A2 2.10379 -0.00098 0.00000 -0.00139 -0.00141 2.10238 A3 2.00442 0.00011 0.00000 -0.00742 -0.00743 1.99700 A4 2.10215 0.00085 0.00000 0.00338 0.00336 2.10551 A5 2.06410 -0.00042 0.00000 -0.00773 -0.00772 2.05638 A6 2.05584 -0.00037 0.00000 -0.00012 -0.00018 2.05566 A7 1.80296 -0.00070 0.00000 0.00956 0.00951 1.81248 A8 2.09825 0.00033 0.00000 -0.00437 -0.00449 2.09376 A9 2.07280 0.00003 0.00000 -0.00096 -0.00099 2.07181 A10 1.75455 0.00020 0.00000 0.00836 0.00844 1.76299 A11 1.57747 0.00011 0.00000 0.00034 0.00034 1.57780 A12 2.00667 -0.00017 0.00000 -0.00366 -0.00371 2.00296 A13 1.78385 -0.00026 0.00000 0.00607 0.00601 1.78985 A14 1.58563 -0.00067 0.00000 -0.00254 -0.00250 1.58313 A15 1.76482 0.00020 0.00000 0.00869 0.00870 1.77352 A16 2.08174 0.00054 0.00000 -0.00188 -0.00192 2.07983 A17 2.09097 -0.00019 0.00000 -0.00233 -0.00236 2.08861 A18 2.00635 0.00001 0.00000 -0.00182 -0.00184 2.00451 A19 2.13118 -0.00007 0.00000 0.00030 0.00022 2.13141 A20 2.04899 -0.00003 0.00000 -0.00013 -0.00010 2.04890 A21 2.04572 -0.00004 0.00000 -0.00092 -0.00088 2.04484 A22 2.07022 0.00010 0.00000 -0.00019 -0.00029 2.06993 A23 2.08432 -0.00059 0.00000 -0.00724 -0.00729 2.07703 A24 2.00133 -0.00006 0.00000 -0.00231 -0.00236 1.99898 A25 1.82295 0.00001 0.00000 -0.00037 -0.00046 1.82250 A26 1.59069 0.00122 0.00000 0.01969 0.01970 1.61040 A27 1.75141 0.00085 0.00000 -0.00483 -0.00478 1.74663 A28 1.70257 0.00127 0.00000 0.01186 0.01197 1.71454 A29 2.54682 0.00115 0.00000 0.00283 0.00272 2.54954 A30 2.51474 -0.00081 0.00000 -0.01191 -0.01196 2.50278 A31 0.87872 -0.00025 0.00000 -0.00320 -0.00318 0.87554 A32 1.63654 -0.00056 0.00000 -0.00831 -0.00831 1.62824 A33 1.80007 0.00103 0.00000 0.01288 0.01284 1.81291 A34 1.61603 -0.00006 0.00000 0.00355 0.00354 1.61957 A35 1.76465 0.00007 0.00000 0.00203 0.00210 1.76674 D1 -0.59879 -0.00103 0.00000 -0.03378 -0.03377 -0.63255 D2 2.91916 -0.00113 0.00000 -0.02050 -0.02052 2.89864 D3 3.07795 0.00096 0.00000 -0.01724 -0.01723 3.06072 D4 0.31271 0.00086 0.00000 -0.00396 -0.00398 0.30873 D5 -1.13669 0.00029 0.00000 0.01418 0.01418 -1.12251 D6 -3.07041 0.00038 0.00000 -0.00102 -0.00103 -3.07144 D7 0.57214 0.00001 0.00000 0.01989 0.01985 0.59200 D8 1.63029 0.00038 0.00000 -0.00065 -0.00065 1.62964 D9 -0.30343 0.00047 0.00000 -0.01585 -0.01586 -0.31929 D10 -2.94407 0.00010 0.00000 0.00507 0.00503 -2.93904 D11 0.02607 -0.00053 0.00000 -0.00793 -0.00790 0.01817 D12 2.12461 -0.00019 0.00000 -0.00967 -0.00967 2.11493 D13 -2.14003 -0.00031 0.00000 -0.01114 -0.01116 -2.15119 D14 2.20338 -0.00036 0.00000 -0.00552 -0.00546 2.19793 D15 -1.98127 -0.00001 0.00000 -0.00726 -0.00723 -1.98850 D16 0.03728 -0.00013 0.00000 -0.00873 -0.00872 0.02856 D17 -2.06375 -0.00049 0.00000 -0.00839 -0.00835 -2.07211 D18 0.03478 -0.00015 0.00000 -0.01013 -0.01013 0.02465 D19 2.05333 -0.00027 0.00000 -0.01160 -0.01162 2.04171 D20 1.13044 -0.00074 0.00000 -0.01590 -0.01589 1.11455 D21 -1.64383 -0.00031 0.00000 -0.01341 -0.01339 -1.65722 D22 -0.57948 0.00005 0.00000 -0.01595 -0.01593 -0.59541 D23 2.92944 0.00048 0.00000 -0.01346 -0.01343 2.91600 D24 3.06014 -0.00075 0.00000 -0.00199 -0.00201 3.05813 D25 0.28587 -0.00033 0.00000 0.00050 0.00049 0.28636 D26 0.59761 0.00096 0.00000 0.03349 0.03348 0.63109 D27 -3.09210 -0.00014 0.00000 0.01357 0.01362 -3.07848 D28 -2.91066 0.00054 0.00000 0.03116 0.03115 -2.87951 D29 -0.31718 -0.00056 0.00000 0.01124 0.01128 -0.30590 D30 1.13098 0.00038 0.00000 -0.01014 -0.01012 1.12086 D31 -1.63426 0.00028 0.00000 0.00314 0.00313 -1.63113 D32 0.00462 0.00002 0.00000 -0.00802 -0.00804 -0.00342 D33 -2.09307 -0.00026 0.00000 -0.01129 -0.01132 -2.10440 D34 2.16967 -0.00020 0.00000 -0.01006 -0.01006 2.15961 D35 2.08154 0.00026 0.00000 -0.00022 -0.00021 2.08133 D36 -0.01615 -0.00001 0.00000 -0.00349 -0.00349 -0.01964 D37 -2.03659 0.00005 0.00000 -0.00226 -0.00223 -2.03882 D38 -2.18543 0.00072 0.00000 -0.00416 -0.00417 -2.18960 D39 2.00006 0.00044 0.00000 -0.00743 -0.00745 1.99261 D40 -0.02038 0.00051 0.00000 -0.00620 -0.00619 -0.02657 D41 2.95366 0.00007 0.00000 -0.01388 -0.01378 2.93987 D42 0.31302 -0.00030 0.00000 0.00703 0.00710 0.32012 D43 -3.02142 -0.00025 0.00000 0.01246 0.01250 -3.00893 D44 0.62113 -0.00062 0.00000 0.03337 0.03338 0.65451 D45 -1.15440 0.00039 0.00000 0.02165 0.02166 -1.13274 D46 1.62052 -0.00004 0.00000 0.01932 0.01932 1.63985 Item Value Threshold Converged? Maximum Force 0.003819 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.033223 0.001800 NO RMS Displacement 0.009323 0.001200 NO Predicted change in Energy=-7.740300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777772 0.207321 0.218943 2 6 0 -1.291773 -0.207521 1.452259 3 6 0 -0.729721 0.696756 2.325099 4 6 0 1.024287 1.394800 1.285954 5 6 0 0.959377 0.708645 0.095630 6 6 0 -0.076313 0.897315 -0.809758 7 1 0 -2.252818 1.169986 0.165975 8 1 0 -1.027017 -1.243424 1.564609 9 1 0 1.513806 -0.211252 0.023345 10 1 0 -0.483180 1.885005 -0.927417 11 1 0 -0.108993 0.292863 -1.697106 12 1 0 -2.147231 -0.509023 -0.488763 13 1 0 -0.299236 0.355236 3.247650 14 1 0 -1.119872 1.696709 2.353864 15 1 0 0.663250 2.405296 1.327877 16 1 0 1.799991 1.163136 1.991350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389013 0.000000 3 C 2.402885 1.376761 0.000000 4 C 3.224927 2.821211 2.154909 0.000000 5 C 2.785410 2.783429 2.797092 1.375461 0.000000 6 C 2.104585 2.795484 3.208504 2.418847 1.388516 7 H 1.074802 2.115576 2.684323 3.470492 3.245917 8 H 2.116391 1.075087 2.105001 3.353465 3.148687 9 H 3.323845 3.148505 3.340054 2.100765 1.076488 10 H 2.409301 3.270375 3.471539 2.722456 2.124010 11 H 2.542318 3.401155 4.089813 3.375979 2.127955 12 H 1.072612 2.142494 3.373583 4.102767 3.387513 13 H 3.373576 2.127265 1.073803 2.584698 3.412365 14 H 2.684958 2.113891 1.073756 2.414333 3.224775 15 H 3.466903 3.265639 2.419489 1.073875 2.117723 16 H 4.105532 3.424665 2.593904 1.073764 2.122958 6 7 8 9 10 6 C 0.000000 7 H 2.400745 0.000000 8 H 3.335299 3.046853 0.000000 9 H 2.109848 4.014426 3.145895 0.000000 10 H 1.074671 2.199631 4.036461 3.047326 0.000000 11 H 1.074158 2.972608 3.720447 2.418173 1.807582 12 H 2.523792 1.805243 2.451644 3.708654 2.948365 13 H 4.099525 3.738586 2.432696 3.742215 4.450305 14 H 3.425866 2.519497 3.045641 4.000987 3.347782 15 H 2.718537 3.373345 4.028176 3.044926 2.582897 16 H 3.381920 4.444919 3.737059 2.417414 3.775337 11 12 13 14 15 11 H 0.000000 12 H 2.501505 0.000000 13 H 4.948808 4.257090 0.000000 14 H 4.404886 3.741825 1.808825 0.000000 15 H 3.769517 4.437594 2.968948 2.175838 0.000000 16 H 4.243384 4.952539 2.576382 2.990271 1.809790 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 -1.085336 1.177156 0.176246 2 6 0 -1.397305 -0.039133 -0.417618 3 6 0 -1.041067 -1.225310 0.183674 4 6 0 1.113384 -1.182035 0.173523 5 6 0 1.385188 0.032782 -0.411487 6 6 0 1.018455 1.234943 0.178675 7 1 0 -1.130788 1.237186 1.248408 8 1 0 -1.576383 -0.048664 -1.477642 9 1 0 1.568206 0.041783 -1.472265 10 1 0 1.067336 1.318577 1.248971 11 1 0 1.203088 2.152016 -0.349249 12 1 0 -1.297777 2.099208 -0.328911 13 1 0 -1.229847 -2.157318 -0.315101 14 1 0 -1.042425 -1.280750 1.255997 15 1 0 1.133312 -1.263472 1.244120 16 1 0 1.345358 -2.088980 -0.352410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417148 3.7711915 2.3868582 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0239898588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602959014 A.U. after 12 cycles Convg = 0.5468D-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 0.004835240 0.004316538 -0.004550337 2 6 0.003176174 0.002314267 0.000723654 3 6 -0.007385003 -0.003958942 0.003885273 4 6 0.004369928 0.001333995 -0.005559395 5 6 0.002269331 0.000302162 0.001692647 6 6 -0.004975858 -0.001633493 0.002531565 7 1 -0.000756112 -0.000326327 -0.000468763 8 1 -0.000165105 -0.000827355 0.000126560 9 1 -0.000359020 -0.000308073 0.000323361 10 1 0.000156882 0.000087235 -0.000158495 11 1 0.000262930 0.000545435 -0.000454897 12 1 -0.001589191 -0.001811724 0.001287566 13 1 0.000822310 0.000015998 -0.000284082 14 1 0.000460134 0.000374757 -0.000009232 15 1 -0.000675802 -0.000190734 0.000394895 16 1 -0.000446838 -0.000233737 0.000519678 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385003 RMS 0.002371931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004458662 RMS 0.000807701 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.25020 0.00797 0.01553 0.01719 0.02025 Eigenvalues --- 0.02217 0.03825 0.04483 0.04791 0.05134 Eigenvalues --- 0.05744 0.05933 0.06241 0.06516 0.06849 Eigenvalues --- 0.07732 0.07981 0.08125 0.08461 0.08526 Eigenvalues --- 0.09923 0.10155 0.14958 0.15081 0.15325 Eigenvalues --- 0.18968 0.19293 0.20981 0.27365 0.31863 Eigenvalues --- 0.36018 0.36347 0.36771 0.36878 0.36965 Eigenvalues --- 0.37105 0.37150 0.37265 0.38492 0.39498 Eigenvalues --- 0.40945 0.435271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D9 A25 1 0.63796 -0.48386 -0.14559 -0.13883 -0.13813 R9 R12 D4 R4 D41 1 0.12756 -0.12235 -0.12154 0.12085 -0.10974 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00543 -0.09836 -0.00701 -0.25020 2 R2 -0.04816 0.01728 0.00023 0.00797 3 R3 -0.02797 -0.02971 -0.00067 0.01553 4 R4 -0.05233 0.12085 -0.00020 0.01719 5 R5 0.00133 -0.05473 -0.00060 0.02025 6 R6 0.45112 -0.48386 0.00018 0.02217 7 R7 0.00121 -0.00007 -0.00047 0.03825 8 R8 0.00208 -0.00680 -0.00044 0.04483 9 R9 -0.06409 0.12756 -0.00082 0.04791 10 R10 0.00096 -0.00212 -0.00065 0.05134 11 R11 0.00064 -0.00068 0.00055 0.05744 12 R12 0.02209 -0.12235 -0.00036 0.05933 13 R13 0.00171 -0.01013 -0.00034 0.06241 14 R14 0.00408 -0.00279 0.00047 0.06516 15 R15 0.00311 -0.00150 0.00017 0.06849 16 R16 -0.42918 0.63796 -0.00027 0.07732 17 R17 -0.16406 -0.02201 -0.00047 0.07981 18 R18 -0.19516 0.00183 0.00035 0.08125 19 A1 -0.10993 0.04389 0.00052 0.08461 20 A2 -0.15614 0.10169 -0.00010 0.08526 21 A3 0.17827 -0.04213 -0.00002 0.09923 22 A4 -0.05287 0.02955 -0.00043 0.10155 23 A5 0.04510 -0.04297 0.00024 0.14958 24 A6 0.00992 0.01920 -0.00089 0.15081 25 A7 -0.06532 0.10413 -0.00144 0.15325 26 A8 0.06863 -0.04876 0.00030 0.18968 27 A9 0.01695 -0.02541 -0.00011 0.19293 28 A10 -0.10045 0.00844 0.00144 0.20981 29 A11 0.00696 -0.01329 0.00148 0.27365 30 A12 -0.00675 0.02400 -0.00043 0.31863 31 A13 -0.08816 0.09084 0.00006 0.36018 32 A14 -0.01478 0.02065 0.00003 0.36347 33 A15 -0.03241 0.04400 -0.00010 0.36771 34 A16 0.02676 -0.04069 0.00004 0.36878 35 A17 0.03685 -0.03800 0.00007 0.36965 36 A18 0.00392 0.00118 0.00011 0.37105 37 A19 -0.00054 0.02642 0.00014 0.37150 38 A20 0.00516 -0.01967 0.00016 0.37265 39 A21 -0.00560 -0.00536 0.00025 0.38492 40 A22 -0.02666 0.01349 -0.00113 0.39498 41 A23 -0.02836 0.04340 -0.00108 0.40945 42 A24 -0.01895 0.02997 -0.00110 0.43527 43 A25 0.14465 -0.13813 0.000001000.00000 44 A26 -0.03811 -0.06865 0.000001000.00000 45 A27 0.07171 0.00448 0.000001000.00000 46 A28 -0.08922 0.01186 0.000001000.00000 47 A29 0.01481 -0.01151 0.000001000.00000 48 A30 0.08232 -0.03553 0.000001000.00000 49 A31 0.07809 -0.01330 0.000001000.00000 50 A32 0.00208 -0.02220 0.000001000.00000 51 A33 0.03548 -0.06504 0.000001000.00000 52 A34 0.05125 -0.10173 0.000001000.00000 53 A35 0.04949 0.00553 0.000001000.00000 54 D1 0.02522 0.08886 0.000001000.00000 55 D2 0.01628 0.06863 0.000001000.00000 56 D3 0.14261 -0.10131 0.000001000.00000 57 D4 0.13367 -0.12154 0.000001000.00000 58 D5 0.08944 -0.08431 0.000001000.00000 59 D6 0.22857 -0.14559 0.000001000.00000 60 D7 0.06479 -0.04709 0.000001000.00000 61 D8 0.10600 -0.07755 0.000001000.00000 62 D9 0.24513 -0.13883 0.000001000.00000 63 D10 0.08135 -0.04033 0.000001000.00000 64 D11 -0.00893 0.03725 0.000001000.00000 65 D12 0.00219 0.01366 0.000001000.00000 66 D13 -0.00087 0.02463 0.000001000.00000 67 D14 -0.00342 0.02949 0.000001000.00000 68 D15 0.00770 0.00590 0.000001000.00000 69 D16 0.00464 0.01687 0.000001000.00000 70 D17 -0.01884 0.05200 0.000001000.00000 71 D18 -0.00772 0.02841 0.000001000.00000 72 D19 -0.01078 0.03938 0.000001000.00000 73 D20 0.00818 -0.00673 0.000001000.00000 74 D21 0.01228 -0.00941 0.000001000.00000 75 D22 0.07001 -0.07289 0.000001000.00000 76 D23 0.07412 -0.07557 0.000001000.00000 77 D24 -0.07660 0.09375 0.000001000.00000 78 D25 -0.07249 0.09107 0.000001000.00000 79 D26 0.00940 -0.08767 0.000001000.00000 80 D27 -0.13598 0.08545 0.000001000.00000 81 D28 0.00745 -0.08787 0.000001000.00000 82 D29 -0.13793 0.08525 0.000001000.00000 83 D30 0.02491 -0.05731 0.000001000.00000 84 D31 0.01597 -0.07754 0.000001000.00000 85 D32 -0.02133 0.01470 0.000001000.00000 86 D33 -0.01663 0.04567 0.000001000.00000 87 D34 -0.01700 0.03876 0.000001000.00000 88 D35 -0.12128 0.01263 0.000001000.00000 89 D36 -0.11658 0.04361 0.000001000.00000 90 D37 -0.11695 0.03670 0.000001000.00000 91 D38 0.06217 -0.04469 0.000001000.00000 92 D39 0.06687 -0.01372 0.000001000.00000 93 D40 0.06650 -0.02063 0.000001000.00000 94 D41 0.22080 -0.10974 0.000001000.00000 95 D42 0.05701 -0.01124 0.000001000.00000 96 D43 0.12771 -0.07311 0.000001000.00000 97 D44 -0.03607 0.02539 0.000001000.00000 98 D45 -0.06366 0.06823 0.000001000.00000 99 D46 -0.06561 0.06803 0.000001000.00000 RFO step: Lambda0=1.963428630D-04 Lambda=-1.59574870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00640465 RMS(Int)= 0.00004157 Iteration 2 RMS(Cart)= 0.00003838 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62486 0.00115 0.00000 -0.00355 -0.00354 2.62132 R2 2.03108 -0.00033 0.00000 -0.00042 -0.00039 2.03069 R3 2.02694 0.00056 0.00000 0.00020 0.00019 2.02714 R4 2.60170 -0.00196 0.00000 0.00086 0.00087 2.60257 R5 2.03162 0.00077 0.00000 0.00024 0.00024 2.03186 R6 4.07219 0.00446 0.00000 0.00524 0.00524 4.07742 R7 2.02919 0.00008 0.00000 -0.00008 -0.00008 2.02911 R8 2.02911 0.00018 0.00000 0.00003 0.00003 2.02914 R9 2.59924 -0.00197 0.00000 0.00225 0.00223 2.60148 R10 2.02933 0.00006 0.00000 0.00005 0.00005 2.02938 R11 2.02912 0.00007 0.00000 -0.00003 -0.00003 2.02909 R12 2.62391 0.00135 0.00000 -0.00337 -0.00337 2.62054 R13 2.03427 0.00006 0.00000 -0.00013 -0.00013 2.03414 R14 2.03083 0.00004 0.00000 -0.00019 -0.00019 2.03064 R15 2.02987 0.00006 0.00000 -0.00018 -0.00018 2.02968 R16 3.97709 -0.00366 0.00000 0.02600 0.02600 4.00309 R17 3.99786 0.00069 0.00000 0.00073 0.00070 3.99856 R18 4.04873 0.00022 0.00000 -0.00560 -0.00559 4.04314 A1 2.05545 -0.00006 0.00000 0.00360 0.00356 2.05901 A2 2.10238 -0.00113 0.00000 -0.00227 -0.00226 2.10012 A3 1.99700 0.00031 0.00000 0.00209 0.00211 1.99911 A4 2.10551 0.00050 0.00000 0.00346 0.00344 2.10895 A5 2.05638 -0.00018 0.00000 0.00043 0.00041 2.05680 A6 2.05566 -0.00021 0.00000 -0.00017 -0.00020 2.05546 A7 1.81248 -0.00127 0.00000 -0.00646 -0.00645 1.80603 A8 2.09376 0.00049 0.00000 0.00127 0.00126 2.09501 A9 2.07181 0.00008 0.00000 0.00011 0.00009 2.07191 A10 1.76299 0.00032 0.00000 -0.00008 -0.00009 1.76290 A11 1.57780 0.00022 0.00000 0.00121 0.00121 1.57901 A12 2.00296 -0.00020 0.00000 0.00149 0.00149 2.00445 A13 1.78985 -0.00015 0.00000 0.00223 0.00220 1.79205 A14 1.58313 -0.00052 0.00000 -0.00036 -0.00035 1.58278 A15 1.77352 -0.00027 0.00000 -0.00159 -0.00157 1.77195 A16 2.07983 0.00042 0.00000 -0.00025 -0.00024 2.07959 A17 2.08861 0.00003 0.00000 -0.00003 -0.00003 2.08857 A18 2.00451 0.00001 0.00000 0.00008 0.00008 2.00459 A19 2.13141 -0.00021 0.00000 -0.00150 -0.00149 2.12991 A20 2.04890 0.00007 0.00000 0.00025 0.00024 2.04914 A21 2.04484 0.00005 0.00000 0.00082 0.00082 2.04566 A22 2.06993 0.00018 0.00000 0.00079 0.00076 2.07069 A23 2.07703 -0.00041 0.00000 0.00455 0.00452 2.08155 A24 1.99898 -0.00013 0.00000 0.00172 0.00169 2.00066 A25 1.82250 0.00062 0.00000 -0.00715 -0.00716 1.81534 A26 1.61040 0.00050 0.00000 -0.00675 -0.00673 1.60366 A27 1.74663 0.00064 0.00000 0.00775 0.00774 1.75436 A28 1.71454 0.00067 0.00000 0.00032 0.00035 1.71489 A29 2.54954 0.00099 0.00000 0.00532 0.00526 2.55481 A30 2.50278 -0.00040 0.00000 0.00044 0.00043 2.50320 A31 0.87554 0.00004 0.00000 0.00117 0.00118 0.87672 A32 1.62824 -0.00046 0.00000 -0.00095 -0.00096 1.62728 A33 1.81291 0.00057 0.00000 -0.00420 -0.00422 1.80869 A34 1.61957 0.00001 0.00000 -0.00733 -0.00733 1.61224 A35 1.76674 0.00007 0.00000 -0.00172 -0.00169 1.76505 D1 -0.63255 -0.00026 0.00000 0.01730 0.01730 -0.61525 D2 2.89864 -0.00054 0.00000 0.00680 0.00681 2.90546 D3 3.06072 0.00137 0.00000 0.00986 0.00984 3.07056 D4 0.30873 0.00109 0.00000 -0.00064 -0.00065 0.30808 D5 -1.12251 0.00034 0.00000 -0.01483 -0.01482 -1.13733 D6 -3.07144 0.00060 0.00000 -0.01071 -0.01069 -3.08213 D7 0.59200 -0.00012 0.00000 -0.01717 -0.01715 0.57485 D8 1.62964 0.00062 0.00000 -0.00420 -0.00420 1.62544 D9 -0.31929 0.00089 0.00000 -0.00008 -0.00008 -0.31937 D10 -2.93904 0.00016 0.00000 -0.00654 -0.00654 -2.94558 D11 0.01817 -0.00038 0.00000 0.00718 0.00717 0.02534 D12 2.11493 -0.00011 0.00000 0.00715 0.00715 2.12208 D13 -2.15119 -0.00025 0.00000 0.00698 0.00697 -2.14422 D14 2.19793 -0.00022 0.00000 0.00590 0.00590 2.20383 D15 -1.98850 0.00005 0.00000 0.00588 0.00588 -1.98262 D16 0.02856 -0.00009 0.00000 0.00570 0.00570 0.03427 D17 -2.07211 -0.00034 0.00000 0.00769 0.00768 -2.06443 D18 0.02465 -0.00007 0.00000 0.00766 0.00766 0.03231 D19 2.04171 -0.00021 0.00000 0.00748 0.00748 2.04920 D20 1.11455 -0.00026 0.00000 0.00197 0.00196 1.11652 D21 -1.65722 0.00002 0.00000 0.00310 0.00310 -1.65412 D22 -0.59541 0.00031 0.00000 0.00114 0.00114 -0.59427 D23 2.91600 0.00059 0.00000 0.00227 0.00227 2.91828 D24 3.05813 -0.00069 0.00000 0.00155 0.00154 3.05967 D25 0.28636 -0.00041 0.00000 0.00267 0.00267 0.28903 D26 0.63109 0.00036 0.00000 -0.01777 -0.01777 0.61332 D27 -3.07848 -0.00034 0.00000 -0.00393 -0.00390 -3.08239 D28 -2.87951 0.00009 0.00000 -0.01900 -0.01901 -2.89853 D29 -0.30590 -0.00061 0.00000 -0.00516 -0.00515 -0.31105 D30 1.12086 0.00068 0.00000 0.00642 0.00641 1.12726 D31 -1.63113 0.00040 0.00000 -0.00408 -0.00408 -1.63522 D32 -0.00342 0.00011 0.00000 0.00853 0.00853 0.00511 D33 -2.10440 -0.00020 0.00000 0.01085 0.01083 -2.09357 D34 2.15961 -0.00008 0.00000 0.01112 0.01110 2.17071 D35 2.08133 0.00033 0.00000 0.00880 0.00884 2.09017 D36 -0.01964 0.00002 0.00000 0.01112 0.01114 -0.00851 D37 -2.03882 0.00014 0.00000 0.01139 0.01141 -2.02741 D38 -2.18960 0.00083 0.00000 0.01048 0.01051 -2.17909 D39 1.99261 0.00052 0.00000 0.01280 0.01281 2.00542 D40 -0.02657 0.00064 0.00000 0.01307 0.01308 -0.01349 D41 2.93987 0.00056 0.00000 -0.00351 -0.00348 2.93639 D42 0.32012 -0.00016 0.00000 -0.00996 -0.00994 0.31019 D43 -3.00893 -0.00031 0.00000 -0.01765 -0.01770 -3.02663 D44 0.65451 -0.00103 0.00000 -0.02411 -0.02416 0.63035 D45 -1.13274 -0.00006 0.00000 -0.00677 -0.00676 -1.13950 D46 1.63985 -0.00033 0.00000 -0.00801 -0.00800 1.63184 Item Value Threshold Converged? Maximum Force 0.004459 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.023589 0.001800 NO RMS Displacement 0.006413 0.001200 NO Predicted change in Energy= 1.806565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781950 0.201913 0.220809 2 6 0 -1.287651 -0.207013 1.450689 3 6 0 -0.733232 0.700515 2.325762 4 6 0 1.026292 1.391713 1.285615 5 6 0 0.961018 0.706697 0.093289 6 6 0 -0.070664 0.903023 -0.812311 7 1 0 -2.255254 1.164909 0.162740 8 1 0 -1.018729 -1.241758 1.565006 9 1 0 1.509805 -0.216542 0.021584 10 1 0 -0.483139 1.889711 -0.917235 11 1 0 -0.107445 0.305346 -1.703961 12 1 0 -2.152466 -0.519689 -0.481134 13 1 0 -0.305123 0.362706 3.250729 14 1 0 -1.123755 1.700508 2.347954 15 1 0 0.669424 2.403711 1.327730 16 1 0 1.799654 1.156098 1.992246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387140 0.000000 3 C 2.404005 1.377221 0.000000 4 C 3.230427 2.817358 2.157680 0.000000 5 C 2.791942 2.780991 2.802579 1.376643 0.000000 6 C 2.118346 2.799001 3.213643 2.417317 1.386731 7 H 1.074593 2.115949 2.685308 3.475749 3.249490 8 H 2.115079 1.075214 2.105393 3.345944 3.143537 9 H 3.324221 3.141368 3.343866 2.101914 1.076420 10 H 2.414688 3.263519 3.463201 2.716419 2.122798 11 H 2.553312 3.406936 4.097125 3.376850 2.129038 12 H 1.072714 2.139536 3.373691 4.108450 3.395256 13 H 3.374506 2.128400 1.073759 2.587121 3.419191 14 H 2.683981 2.114375 1.073772 2.417978 3.227607 15 H 3.475979 3.265141 2.421650 1.073904 2.118662 16 H 4.108083 3.418012 2.595053 1.073746 2.123984 6 7 8 9 10 6 C 0.000000 7 H 2.406604 0.000000 8 H 3.339244 3.047523 0.000000 9 H 2.108717 4.012979 3.134758 0.000000 10 H 1.074569 2.198199 4.031685 3.047869 0.000000 11 H 1.074063 2.972626 3.729627 2.421853 1.808397 12 H 2.543165 1.806380 2.448150 3.709023 2.963452 13 H 4.105509 3.739281 2.434174 3.749249 4.442450 14 H 3.425238 2.518396 3.046468 4.002838 3.332813 15 H 2.716537 3.383132 4.024377 3.045978 2.575357 16 H 3.380484 4.448534 3.724987 2.419021 3.770200 11 12 13 14 15 11 H 0.000000 12 H 2.521527 0.000000 13 H 4.958964 4.256537 0.000000 14 H 4.404245 3.740489 1.809662 0.000000 15 H 3.767999 4.447620 2.968732 2.179643 0.000000 16 H 4.245321 4.954304 2.577467 2.994867 1.809845 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 -1.089438 1.180720 0.172703 2 6 0 -1.393517 -0.036259 -0.419460 3 6 0 -1.046790 -1.222861 0.187578 4 6 0 1.110488 -1.184862 0.170602 5 6 0 1.386647 0.031197 -0.412565 6 6 0 1.028285 1.231023 0.183265 7 1 0 -1.131613 1.244204 1.244590 8 1 0 -1.568960 -0.048736 -1.480190 9 1 0 1.564459 0.042652 -1.474135 10 1 0 1.065708 1.305495 1.254598 11 1 0 1.216392 2.152046 -0.336296 12 1 0 -1.304594 2.099832 -0.336861 13 1 0 -1.239287 -2.156101 -0.307361 14 1 0 -1.046290 -1.272697 1.260193 15 1 0 1.133264 -1.268940 1.240967 16 1 0 1.336869 -2.091509 -0.358241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404975 3.7595882 2.3831215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9027175197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602904328 A.U. after 12 cycles Convg = 0.5475D-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 0.004386986 0.003534619 -0.003511081 2 6 0.001719308 0.002087560 0.000876580 3 6 -0.005118315 -0.003086773 0.002554465 4 6 0.003263950 0.000898188 -0.004269289 5 6 0.001563219 0.000293183 0.001379615 6 6 -0.004217021 -0.001440558 0.002172119 7 1 -0.000771745 -0.000339278 -0.000379316 8 1 -0.000276093 -0.000726856 0.000145874 9 1 -0.000095202 -0.000147999 0.000139246 10 1 0.000240673 0.000079342 -0.000294143 11 1 0.000196122 0.000368670 -0.000269538 12 1 -0.000984562 -0.001430189 0.000773322 13 1 0.000797609 -0.000002937 -0.000334013 14 1 0.000136563 0.000215085 0.000291363 15 1 -0.000471417 -0.000136703 0.000276398 16 1 -0.000370073 -0.000165353 0.000448399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118315 RMS 0.001826984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003352716 RMS 0.000635036 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 Eigenvalues --- -0.14112 0.00207 0.01538 0.01627 0.01742 Eigenvalues --- 0.02204 0.02524 0.04010 0.04534 0.05019 Eigenvalues --- 0.05705 0.05854 0.06234 0.06490 0.06830 Eigenvalues --- 0.07707 0.07900 0.08117 0.08377 0.08548 Eigenvalues --- 0.09896 0.10055 0.14344 0.14959 0.15166 Eigenvalues --- 0.18954 0.19331 0.20492 0.27102 0.31835 Eigenvalues --- 0.36017 0.36347 0.36771 0.36878 0.36964 Eigenvalues --- 0.37104 0.37148 0.37282 0.38481 0.39403 Eigenvalues --- 0.40818 0.435161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 A2 D38 A7 1 0.63005 -0.46888 0.14897 -0.13473 0.13151 D40 D3 D4 A26 R12 1 -0.12865 -0.12310 -0.11787 -0.11306 -0.11287 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00501 -0.08451 -0.00573 -0.14112 2 R2 -0.04813 0.01718 -0.00069 0.00207 3 R3 -0.02733 -0.03173 -0.00008 0.01538 4 R4 -0.05251 0.10801 -0.00030 0.01627 5 R5 0.00133 -0.05464 -0.00015 0.01742 6 R6 0.45042 -0.46888 -0.00010 0.02204 7 R7 0.00122 0.00017 -0.00001 0.02524 8 R8 0.00208 -0.00590 -0.00012 0.04010 9 R9 -0.06430 0.09927 0.00009 0.04534 10 R10 0.00096 -0.00165 0.00009 0.05019 11 R11 0.00064 -0.00002 0.00040 0.05705 12 R12 0.02200 -0.11287 0.00009 0.05854 13 R13 0.00172 -0.01051 -0.00022 0.06234 14 R14 0.00408 -0.00310 0.00034 0.06490 15 R15 0.00310 -0.00166 -0.00012 0.06830 16 R16 -0.42972 0.63005 -0.00022 0.07707 17 R17 -0.16284 -0.04595 -0.00038 0.07900 18 R18 -0.19446 0.06651 0.00020 0.08117 19 A1 -0.10893 0.01325 0.00018 0.08377 20 A2 -0.15544 0.14897 -0.00016 0.08548 21 A3 0.17817 -0.04165 -0.00005 0.09896 22 A4 -0.05284 0.01000 -0.00023 0.10055 23 A5 0.04526 -0.03937 -0.00125 0.14344 24 A6 0.00942 0.02579 0.00011 0.14959 25 A7 -0.06493 0.13151 -0.00004 0.15166 26 A8 0.06821 -0.04023 0.00019 0.18954 27 A9 0.01667 -0.03458 -0.00034 0.19331 28 A10 -0.10074 -0.02579 0.00090 0.20492 29 A11 0.00705 -0.02429 0.00099 0.27102 30 A12 -0.00705 0.03304 -0.00029 0.31835 31 A13 -0.08795 0.06977 0.00001 0.36017 32 A14 -0.01511 0.02641 0.00000 0.36347 33 A15 -0.03244 0.02935 -0.00008 0.36771 34 A16 0.02695 -0.02308 0.00002 0.36878 35 A17 0.03685 -0.04955 0.00007 0.36964 36 A18 0.00384 0.01160 0.00005 0.37104 37 A19 -0.00032 0.04854 0.00012 0.37148 38 A20 0.00494 -0.03098 0.00019 0.37282 39 A21 -0.00573 -0.01272 -0.00012 0.38481 40 A22 -0.02581 0.02161 -0.00098 0.39403 41 A23 -0.02800 0.03398 -0.00064 0.40818 42 A24 -0.01827 0.03662 -0.00085 0.43516 43 A25 0.14471 -0.09921 0.000001000.00000 44 A26 -0.03908 -0.11306 0.000001000.00000 45 A27 0.07103 -0.03360 0.000001000.00000 46 A28 -0.08882 -0.01939 0.000001000.00000 47 A29 0.01388 -0.05278 0.000001000.00000 48 A30 0.08220 -0.01562 0.000001000.00000 49 A31 0.07800 -0.01864 0.000001000.00000 50 A32 0.00229 0.00242 0.000001000.00000 51 A33 0.03596 -0.09520 0.000001000.00000 52 A34 0.05082 -0.09310 0.000001000.00000 53 A35 0.04922 0.01589 0.000001000.00000 54 D1 0.02357 0.10430 0.000001000.00000 55 D2 0.01550 0.10953 0.000001000.00000 56 D3 0.14131 -0.12310 0.000001000.00000 57 D4 0.13324 -0.11787 0.000001000.00000 58 D5 0.09076 -0.01777 0.000001000.00000 59 D6 0.23034 -0.06003 0.000001000.00000 60 D7 0.06631 0.01964 0.000001000.00000 61 D8 0.10637 -0.03668 0.000001000.00000 62 D9 0.24595 -0.07895 0.000001000.00000 63 D10 0.08192 0.00073 0.000001000.00000 64 D11 -0.00922 0.00028 0.000001000.00000 65 D12 0.00194 -0.00648 0.000001000.00000 66 D13 -0.00121 0.01480 0.000001000.00000 67 D14 -0.00311 -0.00210 0.000001000.00000 68 D15 0.00805 -0.00886 0.000001000.00000 69 D16 0.00490 0.01241 0.000001000.00000 70 D17 -0.01901 0.02378 0.000001000.00000 71 D18 -0.00786 0.01702 0.000001000.00000 72 D19 -0.01101 0.03829 0.000001000.00000 73 D20 0.00763 0.04437 0.000001000.00000 74 D21 0.01218 0.03311 0.000001000.00000 75 D22 0.06963 -0.02138 0.000001000.00000 76 D23 0.07417 -0.03264 0.000001000.00000 77 D24 -0.07703 0.10660 0.000001000.00000 78 D25 -0.07248 0.09533 0.000001000.00000 79 D26 0.01046 -0.10352 0.000001000.00000 80 D27 -0.13545 0.08724 0.000001000.00000 81 D28 0.00806 -0.09598 0.000001000.00000 82 D29 -0.13785 0.09479 0.000001000.00000 83 D30 0.02395 -0.08272 0.000001000.00000 84 D31 0.01588 -0.07749 0.000001000.00000 85 D32 -0.02122 -0.02448 0.000001000.00000 86 D33 -0.01652 -0.00068 0.000001000.00000 87 D34 -0.01676 -0.01841 0.000001000.00000 88 D35 -0.12123 -0.06286 0.000001000.00000 89 D36 -0.11653 -0.03906 0.000001000.00000 90 D37 -0.11676 -0.05679 0.000001000.00000 91 D38 0.06154 -0.13473 0.000001000.00000 92 D39 0.06624 -0.11092 0.000001000.00000 93 D40 0.06601 -0.12865 0.000001000.00000 94 D41 0.22258 -0.02277 0.000001000.00000 95 D42 0.05855 0.05690 0.000001000.00000 96 D43 0.12813 0.02505 0.000001000.00000 97 D44 -0.03589 0.10473 0.000001000.00000 98 D45 -0.06269 0.05699 0.000001000.00000 99 D46 -0.06508 0.06454 0.000001000.00000 RFO step: Lambda0=2.319986690D-04 Lambda=-2.48407298D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.03407981 RMS(Int)= 0.00065362 Iteration 2 RMS(Cart)= 0.00065433 RMS(Int)= 0.00013677 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62132 0.00083 0.00000 0.00743 0.00745 2.62876 R2 2.03069 -0.00023 0.00000 0.00103 0.00108 2.03176 R3 2.02714 0.00050 0.00000 -0.00240 -0.00236 2.02477 R4 2.60257 -0.00156 0.00000 -0.00062 -0.00062 2.60195 R5 2.03186 0.00065 0.00000 -0.00211 -0.00211 2.02975 R6 4.07742 0.00335 0.00000 0.00171 0.00168 4.07910 R7 2.02911 0.00003 0.00000 0.00013 0.00013 2.02924 R8 2.02914 0.00016 0.00000 -0.00050 -0.00050 2.02864 R9 2.60148 -0.00156 0.00000 -0.00709 -0.00711 2.59437 R10 2.02938 0.00004 0.00000 -0.00008 -0.00008 2.02930 R11 2.02909 0.00006 0.00000 -0.00027 -0.00027 2.02882 R12 2.62054 0.00100 0.00000 0.00723 0.00725 2.62780 R13 2.03414 0.00007 0.00000 -0.00031 -0.00031 2.03383 R14 2.03064 0.00001 0.00000 0.00038 0.00038 2.03102 R15 2.02968 0.00001 0.00000 0.00040 0.00040 2.03009 R16 4.00309 -0.00315 0.00000 -0.01290 -0.01286 3.99023 R17 3.99856 0.00053 0.00000 -0.01160 -0.01165 3.98691 R18 4.04314 0.00018 0.00000 0.02783 0.02782 4.07096 A1 2.05901 -0.00002 0.00000 -0.01622 -0.01619 2.04282 A2 2.10012 -0.00086 0.00000 0.02039 0.02050 2.12062 A3 1.99911 0.00019 0.00000 -0.00265 -0.00272 1.99639 A4 2.10895 0.00040 0.00000 -0.01087 -0.01101 2.09793 A5 2.05680 -0.00016 0.00000 0.00130 0.00130 2.05809 A6 2.05546 -0.00018 0.00000 0.00385 0.00384 2.05930 A7 1.80603 -0.00097 0.00000 0.01579 0.01541 1.82144 A8 2.09501 0.00038 0.00000 0.00019 0.00023 2.09525 A9 2.07191 0.00006 0.00000 -0.00239 -0.00232 2.06959 A10 1.76290 0.00025 0.00000 -0.00454 -0.00422 1.75868 A11 1.57901 0.00021 0.00000 -0.01205 -0.01207 1.56693 A12 2.00445 -0.00018 0.00000 0.00197 0.00189 2.00634 A13 1.79205 -0.00014 0.00000 -0.01385 -0.01429 1.77776 A14 1.58278 -0.00038 0.00000 0.00470 0.00475 1.58754 A15 1.77195 -0.00021 0.00000 -0.00425 -0.00403 1.76791 A16 2.07959 0.00033 0.00000 0.00475 0.00477 2.08436 A17 2.08857 0.00004 0.00000 -0.00195 -0.00199 2.08659 A18 2.00459 -0.00001 0.00000 0.00453 0.00449 2.00909 A19 2.12991 -0.00009 0.00000 0.00789 0.00770 2.13762 A20 2.04914 0.00001 0.00000 -0.00512 -0.00502 2.04412 A21 2.04566 0.00003 0.00000 -0.00419 -0.00414 2.04152 A22 2.07069 0.00014 0.00000 0.00581 0.00588 2.07657 A23 2.08155 -0.00032 0.00000 -0.01185 -0.01178 2.06976 A24 2.00066 -0.00012 0.00000 0.00157 0.00149 2.00215 A25 1.81534 0.00057 0.00000 0.00925 0.00875 1.82409 A26 1.60366 0.00046 0.00000 0.00217 0.00243 1.60609 A27 1.75436 0.00037 0.00000 -0.01678 -0.01657 1.73779 A28 1.71489 0.00057 0.00000 -0.01769 -0.01785 1.69704 A29 2.55481 0.00078 0.00000 -0.02007 -0.02026 2.53454 A30 2.50320 -0.00035 0.00000 0.01078 0.01065 2.51385 A31 0.87672 0.00004 0.00000 -0.00312 -0.00316 0.87355 A32 1.62728 -0.00039 0.00000 0.01317 0.01324 1.64052 A33 1.80869 0.00043 0.00000 -0.00412 -0.00465 1.80405 A34 1.61224 0.00009 0.00000 0.01016 0.01032 1.62256 A35 1.76505 0.00005 0.00000 0.00407 0.00421 1.76927 D1 -0.61525 -0.00038 0.00000 0.00881 0.00894 -0.60631 D2 2.90546 -0.00053 0.00000 0.02469 0.02478 2.93024 D3 3.07056 0.00093 0.00000 0.00685 0.00695 3.07751 D4 0.30808 0.00079 0.00000 0.02273 0.02279 0.33087 D5 -1.13733 0.00037 0.00000 0.03863 0.03882 -1.09850 D6 -3.08213 0.00057 0.00000 0.03293 0.03291 -3.04922 D7 0.57485 0.00007 0.00000 0.03287 0.03279 0.60763 D8 1.62544 0.00052 0.00000 0.02223 0.02243 1.64787 D9 -0.31937 0.00072 0.00000 0.01653 0.01652 -0.30285 D10 -2.94558 0.00022 0.00000 0.01647 0.01640 -2.92918 D11 0.02534 -0.00032 0.00000 -0.04980 -0.04981 -0.02447 D12 2.12208 -0.00010 0.00000 -0.04563 -0.04570 2.07638 D13 -2.14422 -0.00022 0.00000 -0.04036 -0.04045 -2.18467 D14 2.20383 -0.00019 0.00000 -0.04516 -0.04511 2.15872 D15 -1.98262 0.00003 0.00000 -0.04099 -0.04100 -2.02362 D16 0.03427 -0.00009 0.00000 -0.03572 -0.03575 -0.00148 D17 -2.06443 -0.00030 0.00000 -0.04625 -0.04615 -2.11058 D18 0.03231 -0.00008 0.00000 -0.04208 -0.04204 -0.00973 D19 2.04920 -0.00020 0.00000 -0.03681 -0.03679 2.01241 D20 1.11652 -0.00022 0.00000 0.03365 0.03336 1.14988 D21 -1.65412 -0.00003 0.00000 0.03896 0.03880 -1.61533 D22 -0.59427 0.00021 0.00000 0.03487 0.03484 -0.55943 D23 2.91828 0.00040 0.00000 0.04019 0.04027 2.95855 D24 3.05967 -0.00056 0.00000 0.01778 0.01761 3.07728 D25 0.28903 -0.00037 0.00000 0.02309 0.02304 0.31207 D26 0.61332 0.00040 0.00000 0.02577 0.02575 0.63907 D27 -3.08239 -0.00021 0.00000 0.01761 0.01773 -3.06466 D28 -2.89853 0.00021 0.00000 0.02027 0.02014 -2.87839 D29 -0.31105 -0.00040 0.00000 0.01211 0.01212 -0.29893 D30 1.12726 0.00048 0.00000 0.01116 0.01116 1.13843 D31 -1.63522 0.00034 0.00000 0.02704 0.02701 -1.60821 D32 0.00511 0.00005 0.00000 -0.05595 -0.05594 -0.05083 D33 -2.09357 -0.00020 0.00000 -0.06435 -0.06435 -2.15792 D34 2.17071 -0.00011 0.00000 -0.06896 -0.06902 2.10169 D35 2.09017 0.00028 0.00000 -0.07060 -0.07057 2.01960 D36 -0.00851 0.00002 0.00000 -0.07900 -0.07897 -0.08748 D37 -2.02741 0.00011 0.00000 -0.08361 -0.08365 -2.11106 D38 -2.17909 0.00061 0.00000 -0.07493 -0.07484 -2.25393 D39 2.00542 0.00036 0.00000 -0.08332 -0.08325 1.92217 D40 -0.01349 0.00045 0.00000 -0.08793 -0.08792 -0.10141 D41 2.93639 0.00046 0.00000 0.03374 0.03381 2.97020 D42 0.31019 -0.00003 0.00000 0.03368 0.03368 0.34387 D43 -3.02663 -0.00006 0.00000 0.02479 0.02504 -3.00159 D44 0.63035 -0.00055 0.00000 0.02473 0.02491 0.65526 D45 -1.13950 -0.00001 0.00000 0.01412 0.01419 -1.12531 D46 1.63184 -0.00020 0.00000 0.00862 0.00858 1.64042 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.112331 0.001800 NO RMS Displacement 0.034068 0.001200 NO Predicted change in Energy=-1.745423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781268 0.223266 0.224076 2 6 0 -1.294081 -0.217742 1.450156 3 6 0 -0.720757 0.673840 2.328915 4 6 0 1.012942 1.418882 1.280769 5 6 0 0.956551 0.712889 0.104673 6 6 0 -0.068309 0.882696 -0.819724 7 1 0 -2.221866 1.203635 0.197123 8 1 0 -1.034778 -1.255803 1.544360 9 1 0 1.505066 -0.212068 0.060909 10 1 0 -0.472566 1.866497 -0.974120 11 1 0 -0.090148 0.247149 -1.685561 12 1 0 -2.178407 -0.460246 -0.499200 13 1 0 -0.269436 0.319431 3.236552 14 1 0 -1.114406 1.671348 2.378306 15 1 0 0.625461 2.419834 1.314331 16 1 0 1.792788 1.208243 1.987948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391082 0.000000 3 C 2.399593 1.376893 0.000000 4 C 3.217718 2.833653 2.158567 0.000000 5 C 2.783818 2.782399 2.786061 1.372883 0.000000 6 C 2.111538 2.804609 3.222303 2.422534 1.390570 7 H 1.075164 2.109784 2.660554 3.418275 3.217408 8 H 2.118500 1.074097 2.106575 3.378843 3.148625 9 H 3.319055 3.124942 3.298934 2.095290 1.076257 10 H 2.418384 3.300917 3.520521 2.737082 2.130020 11 H 2.550916 3.390914 4.086043 3.374742 2.125425 12 H 1.071464 2.154258 3.377739 4.109029 3.401304 13 H 3.371927 2.128301 1.073826 2.584255 3.386225 14 H 2.679991 2.112441 1.073509 2.407060 3.221322 15 H 3.435973 3.264950 2.426969 1.073859 2.118149 16 H 4.105520 3.442588 2.592249 1.073606 2.119290 6 7 8 9 10 6 C 0.000000 7 H 2.403078 0.000000 8 H 3.331086 3.045170 0.000000 9 H 2.109392 3.989084 3.121028 0.000000 10 H 1.074768 2.207089 4.050627 3.050040 0.000000 11 H 1.074277 3.000597 3.685591 2.409512 1.809607 12 H 2.521654 1.804232 2.473243 3.734071 2.923897 13 H 4.100134 3.719130 2.435288 3.676419 4.490482 14 H 3.455964 2.490539 3.044671 3.972306 3.418889 15 H 2.719982 3.291590 4.039755 3.044943 2.597855 16 H 3.384182 4.395966 3.776695 2.411129 3.786684 11 12 13 14 15 11 H 0.000000 12 H 2.503734 0.000000 13 H 4.925908 4.267072 0.000000 14 H 4.426337 3.735750 1.810591 0.000000 15 H 3.772533 4.409697 2.984538 2.172421 0.000000 16 H 4.238375 4.973946 2.569391 2.969616 1.812282 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 -1.061196 1.191281 0.198835 2 6 0 -1.404202 -0.007870 -0.417194 3 6 0 -1.064813 -1.208084 0.166019 4 6 0 1.093552 -1.198435 0.193842 5 6 0 1.378188 -0.001307 -0.414989 6 6 0 1.049660 1.223404 0.155832 7 1 0 -1.077547 1.210890 1.273696 8 1 0 -1.586403 0.004566 -1.475651 9 1 0 1.534545 -0.017334 -1.479707 10 1 0 1.125262 1.338087 1.221787 11 1 0 1.236448 2.119371 -0.406683 12 1 0 -1.263158 2.136298 -0.263972 13 1 0 -1.254610 -2.129877 -0.351066 14 1 0 -1.074156 -1.279378 1.237117 15 1 0 1.097980 -1.259249 1.265968 16 1 0 1.314505 -2.117305 -0.315557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389470 3.7655151 2.3856390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9547787936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602684976 A.U. after 13 cycles Convg = 0.6258D-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 0.006015128 0.006453734 -0.002864332 2 6 0.003404390 0.002845359 -0.002035028 3 6 -0.007501868 -0.003971165 0.004112715 4 6 0.004244620 0.001023681 -0.004755297 5 6 0.000862979 0.000677453 -0.000603153 6 6 -0.004570114 -0.003055162 0.004716744 7 1 -0.001397680 -0.000560034 -0.000997819 8 1 -0.000234753 -0.001534778 0.000363181 9 1 0.000398968 -0.000064573 -0.000280479 10 1 0.000343712 -0.000093386 0.000086887 11 1 -0.000041219 0.000956328 -0.000683153 12 1 -0.001562207 -0.003137696 0.001650895 13 1 0.000112868 0.000083141 -0.000074432 14 1 0.000614741 0.000474611 0.000340303 15 1 0.000098088 0.000001996 -0.000003625 16 1 -0.000787652 -0.000099508 0.001026592 ------------------------------------------------------------------- Cartesian Forces: Max 0.007501868 RMS 0.002580186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004861459 RMS 0.000913996 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 Eigenvalues --- -0.13750 0.00343 0.01501 0.01729 0.01907 Eigenvalues --- 0.02224 0.02516 0.03991 0.04572 0.05009 Eigenvalues --- 0.05725 0.05889 0.06240 0.06483 0.06842 Eigenvalues --- 0.07736 0.07871 0.08097 0.08364 0.08509 Eigenvalues --- 0.09898 0.10033 0.14356 0.14954 0.15131 Eigenvalues --- 0.18992 0.19262 0.20478 0.27090 0.31824 Eigenvalues --- 0.36018 0.36348 0.36771 0.36878 0.36964 Eigenvalues --- 0.37104 0.37148 0.37280 0.38510 0.39393 Eigenvalues --- 0.40856 0.435351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D26 A2 D28 1 0.65726 -0.45150 -0.14186 0.13812 -0.12731 D4 A26 D1 R12 A7 1 -0.12692 -0.12652 0.12482 -0.11902 0.11422 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00351 -0.09139 -0.00786 -0.13750 2 R2 -0.04767 0.01587 0.00115 0.00343 3 R3 -0.02874 -0.03043 0.00040 0.01501 4 R4 -0.05223 0.10755 0.00010 0.01729 5 R5 0.00135 -0.05288 -0.00173 0.01907 6 R6 0.45211 -0.45150 0.00033 0.02224 7 R7 0.00120 -0.00021 0.00135 0.02516 8 R8 0.00206 -0.00564 -0.00013 0.03991 9 R9 -0.06318 0.10283 0.00058 0.04572 10 R10 0.00096 -0.00156 -0.00039 0.05009 11 R11 0.00063 -0.00002 0.00067 0.05725 12 R12 0.02259 -0.11902 -0.00028 0.05889 13 R13 0.00170 -0.01038 -0.00044 0.06240 14 R14 0.00410 -0.00360 0.00019 0.06483 15 R15 0.00314 -0.00227 -0.00048 0.06842 16 R16 -0.42815 0.65726 -0.00049 0.07736 17 R17 -0.16612 -0.04329 -0.00099 0.07871 18 R18 -0.19662 0.04581 0.00029 0.08097 19 A1 -0.10952 0.02121 0.00040 0.08364 20 A2 -0.15771 0.13812 -0.00027 0.08509 21 A3 0.18179 -0.03582 -0.00013 0.09898 22 A4 -0.05008 0.01546 -0.00015 0.10033 23 A5 0.04391 -0.03519 -0.00137 0.14356 24 A6 0.00908 0.02321 0.00055 0.14954 25 A7 -0.06701 0.11422 -0.00037 0.15131 26 A8 0.06801 -0.03640 0.00018 0.18992 27 A9 0.01708 -0.03318 -0.00046 0.19262 28 A10 -0.09847 -0.02808 0.00070 0.20478 29 A11 0.00702 -0.01648 0.00148 0.27090 30 A12 -0.00727 0.03435 -0.00065 0.31824 31 A13 -0.08883 0.07444 -0.00004 0.36018 32 A14 -0.01372 0.02447 -0.00027 0.36348 33 A15 -0.03229 0.02625 -0.00014 0.36771 34 A16 0.02545 -0.02271 -0.00009 0.36878 35 A17 0.03606 -0.04736 0.00010 0.36964 36 A18 0.00363 0.01086 -0.00001 0.37104 37 A19 -0.00272 0.04689 0.00009 0.37148 38 A20 0.00672 -0.02922 0.00090 0.37280 39 A21 -0.00463 -0.01054 0.00103 0.38510 40 A22 -0.02743 0.02109 -0.00014 0.39393 41 A23 -0.02686 0.04465 0.00097 0.40856 42 A24 -0.01904 0.03850 -0.00166 0.43535 43 A25 0.14345 -0.10881 0.000001000.00000 44 A26 -0.03663 -0.12652 0.000001000.00000 45 A27 0.07039 -0.01789 0.000001000.00000 46 A28 -0.08743 -0.01666 0.000001000.00000 47 A29 0.01688 -0.04087 0.000001000.00000 48 A30 0.08164 -0.01515 0.000001000.00000 49 A31 0.07935 -0.01492 0.000001000.00000 50 A32 0.00122 -0.00059 0.000001000.00000 51 A33 0.03416 -0.10031 0.000001000.00000 52 A34 0.05258 -0.10311 0.000001000.00000 53 A35 0.04946 0.01110 0.000001000.00000 54 D1 0.02802 0.12482 0.000001000.00000 55 D2 0.01738 0.11013 0.000001000.00000 56 D3 0.14483 -0.11223 0.000001000.00000 57 D4 0.13420 -0.12692 0.000001000.00000 58 D5 0.08666 -0.05226 0.000001000.00000 59 D6 0.22502 -0.08122 0.000001000.00000 60 D7 0.06149 -0.01608 0.000001000.00000 61 D8 0.10500 -0.05048 0.000001000.00000 62 D9 0.24336 -0.07944 0.000001000.00000 63 D10 0.07983 -0.01430 0.000001000.00000 64 D11 -0.00679 0.02813 0.000001000.00000 65 D12 0.00333 0.02150 0.000001000.00000 66 D13 0.00017 0.04130 0.000001000.00000 67 D14 -0.00279 0.02221 0.000001000.00000 68 D15 0.00734 0.01558 0.000001000.00000 69 D16 0.00418 0.03539 0.000001000.00000 70 D17 -0.01721 0.05145 0.000001000.00000 71 D18 -0.00709 0.04482 0.000001000.00000 72 D19 -0.01025 0.06462 0.000001000.00000 73 D20 0.00881 0.03769 0.000001000.00000 74 D21 0.01158 0.01932 0.000001000.00000 75 D22 0.07086 -0.02926 0.000001000.00000 76 D23 0.07362 -0.04763 0.000001000.00000 77 D24 -0.07588 0.10020 0.000001000.00000 78 D25 -0.07312 0.08183 0.000001000.00000 79 D26 0.00719 -0.14186 0.000001000.00000 80 D27 -0.13838 0.06870 0.000001000.00000 81 D28 0.00672 -0.12731 0.000001000.00000 82 D29 -0.13885 0.08325 0.000001000.00000 83 D30 0.02719 -0.07795 0.000001000.00000 84 D31 0.01656 -0.09264 0.000001000.00000 85 D32 -0.02217 0.01355 0.000001000.00000 86 D33 -0.01647 0.04334 0.000001000.00000 87 D34 -0.01760 0.02756 0.000001000.00000 88 D35 -0.12250 -0.02371 0.000001000.00000 89 D36 -0.11680 0.00608 0.000001000.00000 90 D37 -0.11793 -0.00970 0.000001000.00000 91 D38 0.06399 -0.08805 0.000001000.00000 92 D39 0.06969 -0.05826 0.000001000.00000 93 D40 0.06856 -0.07405 0.000001000.00000 94 D41 0.21891 -0.03416 0.000001000.00000 95 D42 0.05539 0.03099 0.000001000.00000 96 D43 0.12484 -0.00596 0.000001000.00000 97 D44 -0.03868 0.05918 0.000001000.00000 98 D45 -0.06693 0.03531 0.000001000.00000 99 D46 -0.06741 0.04986 0.000001000.00000 RFO step: Lambda0=4.481465836D-04 Lambda=-6.53537449D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.03343476 RMS(Int)= 0.00064773 Iteration 2 RMS(Cart)= 0.00064570 RMS(Int)= 0.00013677 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62876 0.00019 0.00000 -0.00993 -0.00988 2.61889 R2 2.03176 -0.00020 0.00000 -0.00094 -0.00085 2.03092 R3 2.02477 0.00147 0.00000 0.00203 0.00201 2.02679 R4 2.60195 -0.00161 0.00000 0.00233 0.00237 2.60432 R5 2.02975 0.00146 0.00000 0.00128 0.00128 2.03103 R6 4.07910 0.00486 0.00000 -0.00580 -0.00582 4.07328 R7 2.02924 -0.00004 0.00000 -0.00019 -0.00019 2.02905 R8 2.02864 0.00023 0.00000 0.00050 0.00050 2.02914 R9 2.59437 -0.00099 0.00000 0.00859 0.00853 2.60291 R10 2.02930 -0.00003 0.00000 0.00011 0.00011 2.02940 R11 2.02882 0.00012 0.00000 0.00032 0.00032 2.02914 R12 2.62780 -0.00041 0.00000 -0.01070 -0.01070 2.61710 R13 2.03383 0.00027 0.00000 0.00001 0.00001 2.03384 R14 2.03102 -0.00023 0.00000 -0.00055 -0.00055 2.03046 R15 2.03009 -0.00001 0.00000 -0.00059 -0.00059 2.02950 R16 3.99023 -0.00439 0.00000 0.04626 0.04628 4.03651 R17 3.98691 0.00046 0.00000 0.01097 0.01086 3.99778 R18 4.07096 -0.00033 0.00000 -0.02420 -0.02416 4.04680 A1 2.04282 0.00038 0.00000 0.01724 0.01720 2.06002 A2 2.12062 -0.00155 0.00000 -0.01516 -0.01507 2.10555 A3 1.99639 0.00023 0.00000 0.00220 0.00220 1.99859 A4 2.09793 0.00051 0.00000 0.01329 0.01315 2.11108 A5 2.05809 -0.00002 0.00000 -0.00244 -0.00253 2.05557 A6 2.05930 -0.00029 0.00000 -0.00235 -0.00243 2.05687 A7 1.82144 -0.00156 0.00000 -0.01514 -0.01541 1.80603 A8 2.09525 0.00041 0.00000 0.00073 0.00072 2.09597 A9 2.06959 0.00026 0.00000 0.00010 0.00018 2.06976 A10 1.75868 0.00065 0.00000 0.00168 0.00194 1.76062 A11 1.56693 0.00036 0.00000 0.01216 0.01210 1.57903 A12 2.00634 -0.00038 0.00000 0.00046 0.00041 2.00676 A13 1.77776 -0.00019 0.00000 0.01588 0.01544 1.79320 A14 1.58754 -0.00026 0.00000 -0.00423 -0.00417 1.58336 A15 1.76791 -0.00033 0.00000 0.00278 0.00302 1.77094 A16 2.08436 0.00016 0.00000 -0.00285 -0.00285 2.08150 A17 2.08659 0.00036 0.00000 -0.00120 -0.00122 2.08537 A18 2.00909 -0.00017 0.00000 -0.00332 -0.00336 2.00572 A19 2.13762 -0.00030 0.00000 -0.00589 -0.00615 2.13147 A20 2.04412 0.00033 0.00000 0.00334 0.00347 2.04759 A21 2.04152 -0.00015 0.00000 0.00399 0.00407 2.04559 A22 2.07657 0.00024 0.00000 -0.00306 -0.00314 2.07344 A23 2.06976 -0.00049 0.00000 0.01429 0.01431 2.08408 A24 2.00215 -0.00018 0.00000 0.00197 0.00178 2.00393 A25 1.82409 0.00060 0.00000 -0.01335 -0.01381 1.81028 A26 1.60609 0.00071 0.00000 -0.01203 -0.01170 1.59439 A27 1.73779 0.00065 0.00000 0.01854 0.01871 1.75650 A28 1.69704 0.00074 0.00000 0.01654 0.01642 1.71346 A29 2.53454 0.00139 0.00000 0.02073 0.02056 2.55511 A30 2.51385 -0.00033 0.00000 -0.01049 -0.01058 2.50327 A31 0.87355 0.00035 0.00000 0.00264 0.00263 0.87618 A32 1.64052 -0.00068 0.00000 -0.01283 -0.01281 1.62771 A33 1.80405 0.00108 0.00000 -0.00256 -0.00310 1.80095 A34 1.62256 -0.00037 0.00000 -0.01811 -0.01799 1.60457 A35 1.76927 0.00004 0.00000 -0.00521 -0.00498 1.76429 D1 -0.60631 -0.00030 0.00000 0.00710 0.00726 -0.59905 D2 2.93024 -0.00080 0.00000 -0.01588 -0.01572 2.91451 D3 3.07751 0.00151 0.00000 -0.00266 -0.00261 3.07490 D4 0.33087 0.00100 0.00000 -0.02565 -0.02559 0.30528 D5 -1.09850 0.00019 0.00000 -0.04349 -0.04327 -1.14178 D6 -3.04922 0.00030 0.00000 -0.03500 -0.03497 -3.08419 D7 0.60763 -0.00021 0.00000 -0.03788 -0.03789 0.56974 D8 1.64787 0.00075 0.00000 -0.02050 -0.02029 1.62758 D9 -0.30285 0.00086 0.00000 -0.01201 -0.01199 -0.31484 D10 -2.92918 0.00036 0.00000 -0.01489 -0.01491 -2.94409 D11 -0.02447 -0.00016 0.00000 0.04798 0.04799 0.02352 D12 2.07638 -0.00009 0.00000 0.04624 0.04618 2.12256 D13 -2.18467 -0.00036 0.00000 0.04218 0.04211 -2.14256 D14 2.15872 -0.00007 0.00000 0.04330 0.04337 2.20209 D15 -2.02362 0.00001 0.00000 0.04156 0.04156 -1.98206 D16 -0.00148 -0.00026 0.00000 0.03750 0.03749 0.03601 D17 -2.11058 -0.00032 0.00000 0.04646 0.04655 -2.06403 D18 -0.00973 -0.00025 0.00000 0.04471 0.04474 0.03501 D19 2.01241 -0.00052 0.00000 0.04065 0.04067 2.05308 D20 1.14988 -0.00076 0.00000 -0.02387 -0.02414 1.12574 D21 -1.61533 -0.00038 0.00000 -0.02917 -0.02931 -1.64463 D22 -0.55943 -0.00038 0.00000 -0.02754 -0.02757 -0.58700 D23 2.95855 0.00000 0.00000 -0.03284 -0.03274 2.92581 D24 3.07728 -0.00113 0.00000 -0.01014 -0.01032 3.06696 D25 0.31207 -0.00075 0.00000 -0.01543 -0.01549 0.29658 D26 0.63907 0.00053 0.00000 -0.04256 -0.04258 0.59648 D27 -3.06466 -0.00033 0.00000 -0.01678 -0.01661 -3.08126 D28 -2.87839 0.00025 0.00000 -0.03739 -0.03754 -2.91592 D29 -0.29893 -0.00061 0.00000 -0.01162 -0.01156 -0.31048 D30 1.13843 0.00101 0.00000 -0.00850 -0.00852 1.12991 D31 -1.60821 0.00051 0.00000 -0.03149 -0.03151 -1.63972 D32 -0.05083 0.00007 0.00000 0.05593 0.05589 0.00506 D33 -2.15792 -0.00029 0.00000 0.06521 0.06513 -2.09279 D34 2.10169 -0.00002 0.00000 0.06849 0.06835 2.17005 D35 2.01960 0.00080 0.00000 0.06780 0.06794 2.08754 D36 -0.08748 0.00044 0.00000 0.07709 0.07718 -0.01031 D37 -2.11106 0.00071 0.00000 0.08037 0.08040 -2.03066 D38 -2.25393 0.00126 0.00000 0.06980 0.06990 -2.18403 D39 1.92217 0.00090 0.00000 0.07908 0.07914 2.00130 D40 -0.10141 0.00117 0.00000 0.08236 0.08236 -0.01905 D41 2.97020 0.00026 0.00000 -0.02956 -0.02951 2.94069 D42 0.34387 -0.00024 0.00000 -0.03243 -0.03243 0.31144 D43 -3.00159 -0.00064 0.00000 -0.03083 -0.03068 -3.03228 D44 0.65526 -0.00115 0.00000 -0.03370 -0.03360 0.62166 D45 -1.12531 0.00022 0.00000 -0.01826 -0.01820 -1.14351 D46 1.64042 -0.00006 0.00000 -0.01310 -0.01315 1.62727 Item Value Threshold Converged? Maximum Force 0.004861 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.114550 0.001800 NO RMS Displacement 0.033473 0.001200 NO Predicted change in Energy=-1.300479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787453 0.198213 0.224346 2 6 0 -1.286442 -0.208142 1.450909 3 6 0 -0.731798 0.700350 2.326294 4 6 0 1.024142 1.393115 1.285681 5 6 0 0.961054 0.706876 0.093068 6 6 0 -0.062715 0.906263 -0.818038 7 1 0 -2.252345 1.165295 0.163984 8 1 0 -1.018822 -1.242827 1.564705 9 1 0 1.505311 -0.219260 0.026716 10 1 0 -0.482238 1.890381 -0.918072 11 1 0 -0.099739 0.307767 -1.709009 12 1 0 -2.162308 -0.520314 -0.478164 13 1 0 -0.300206 0.363483 3.249949 14 1 0 -1.124520 1.699512 2.347097 15 1 0 0.666938 2.404972 1.328601 16 1 0 1.797926 1.156164 1.991444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385855 0.000000 3 C 2.405148 1.378147 0.000000 4 C 3.234082 2.816048 2.155487 0.000000 5 C 2.798261 2.780688 2.802336 1.377400 0.000000 6 C 2.136029 2.808474 3.221320 2.417420 1.384909 7 H 1.074716 2.115531 2.683994 3.470659 3.246707 8 H 2.112807 1.074775 2.106736 3.346602 3.144354 9 H 3.325002 3.134060 3.337424 2.101492 1.076264 10 H 2.423250 3.265366 3.464732 2.715323 2.122776 11 H 2.568705 3.414602 4.103327 3.377759 2.128861 12 H 1.072529 2.141474 3.376591 4.114100 3.404069 13 H 3.375424 2.129780 1.073726 2.583096 3.416810 14 H 2.683179 2.113887 1.073773 2.416037 3.227320 15 H 3.480402 3.264816 2.420246 1.073915 2.120514 16 H 4.110382 3.415675 2.592179 1.073773 2.122745 6 7 8 9 10 6 C 0.000000 7 H 2.413699 0.000000 8 H 3.348163 3.046744 0.000000 9 H 2.106921 4.006970 3.127994 0.000000 10 H 1.074475 2.197697 4.033497 3.048534 0.000000 11 H 1.073963 2.979458 3.737146 2.422123 1.810126 12 H 2.561040 1.806028 2.450081 3.714426 2.971129 13 H 4.110904 3.738573 2.436532 3.740148 4.442628 14 H 3.431437 2.514629 3.046419 3.997733 3.333210 15 H 2.717828 3.378660 4.025415 3.047026 2.575451 16 H 3.378998 4.443465 3.724423 2.416106 3.768753 11 12 13 14 15 11 H 0.000000 12 H 2.540647 0.000000 13 H 4.963321 4.259970 0.000000 14 H 4.408983 3.739884 1.810969 0.000000 15 H 3.770032 4.452677 2.965572 2.178148 0.000000 16 H 4.244321 4.959132 2.571834 2.993728 1.810529 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 -1.089402 1.187583 0.172967 2 6 0 -1.393989 -0.027714 -0.419380 3 6 0 -1.053878 -1.217257 0.187744 4 6 0 1.101392 -1.191432 0.171347 5 6 0 1.386239 0.022566 -0.413719 6 6 0 1.046271 1.225333 0.182725 7 1 0 -1.120739 1.248614 1.245491 8 1 0 -1.571418 -0.037744 -1.479361 9 1 0 1.555819 0.031001 -1.476506 10 1 0 1.076376 1.298468 1.254285 11 1 0 1.238938 2.144955 -0.337440 12 1 0 -1.301461 2.109959 -0.331583 13 1 0 -1.249089 -2.149622 -0.307712 14 1 0 -1.053988 -1.265084 1.260451 15 1 0 1.124049 -1.276511 1.241647 16 1 0 1.321718 -2.098502 -0.359376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379062 3.7481287 2.3782434 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7663546416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602748087 A.U. after 13 cycles Convg = 0.5854D-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 0.003471209 0.003610466 -0.001270206 2 6 0.000116965 0.001433112 -0.001299561 3 6 -0.002498198 -0.001582018 0.001416881 4 6 0.001665537 0.000395838 -0.001877121 5 6 0.000347455 0.000135031 -0.000523263 6 6 -0.002466816 -0.001323410 0.002498318 7 1 -0.000593196 -0.000399062 -0.000395127 8 1 -0.000073186 -0.001002742 0.000348235 9 1 0.000255057 -0.000041315 -0.000136377 10 1 0.000289089 -0.000029359 -0.000355453 11 1 -0.000031574 0.000294538 -0.000140321 12 1 -0.000433505 -0.001692410 0.000736026 13 1 0.000378594 -0.000003803 -0.000226636 14 1 -0.000109764 0.000101180 0.000768529 15 1 0.000088101 0.000009917 -0.000115178 16 1 -0.000405768 0.000094036 0.000571254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610466 RMS 0.001201358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002322445 RMS 0.000442465 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 Eigenvalues --- -0.05554 -0.00378 0.00807 0.01637 0.01758 Eigenvalues --- 0.02149 0.02241 0.03936 0.04582 0.05030 Eigenvalues --- 0.05765 0.05850 0.06241 0.06458 0.06828 Eigenvalues --- 0.07706 0.07844 0.08120 0.08358 0.08565 Eigenvalues --- 0.09928 0.10151 0.13887 0.14965 0.15173 Eigenvalues --- 0.18933 0.19418 0.20331 0.27025 0.31823 Eigenvalues --- 0.36019 0.36353 0.36773 0.36879 0.36964 Eigenvalues --- 0.37104 0.37147 0.37369 0.38653 0.39386 Eigenvalues --- 0.41262 0.435491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D26 R12 D1 1 0.64813 -0.44616 -0.14669 -0.13977 0.13440 D4 A26 D28 A34 D29 1 -0.13328 -0.13273 -0.12899 -0.12765 0.11668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00408 -0.10701 -0.00343 -0.05554 2 R2 -0.04815 0.00898 -0.00055 -0.00378 3 R3 -0.02736 0.00069 0.00077 0.00807 4 R4 -0.05267 0.10394 0.00048 0.01637 5 R5 0.00134 -0.01673 -0.00034 0.01758 6 R6 0.45000 -0.44616 -0.00036 0.02149 7 R7 0.00122 -0.00204 -0.00017 0.02241 8 R8 0.00209 0.00008 -0.00011 0.03936 9 R9 -0.06438 0.11153 0.00024 0.04582 10 R10 0.00097 -0.00268 -0.00023 0.05030 11 R11 0.00065 0.00279 0.00080 0.05765 12 R12 0.02192 -0.13977 0.00048 0.05850 13 R13 0.00172 -0.00414 -0.00035 0.06241 14 R14 0.00408 -0.00847 0.00028 0.06458 15 R15 0.00309 -0.00491 -0.00013 0.06828 16 R16 -0.43046 0.64813 -0.00038 0.07706 17 R17 -0.16165 -0.02058 -0.00048 0.07844 18 R18 -0.19339 0.01688 0.00016 0.08120 19 A1 -0.10730 0.05768 -0.00001 0.08358 20 A2 -0.15449 0.10002 -0.00029 0.08565 21 A3 0.17861 -0.03627 -0.00034 0.09928 22 A4 -0.05271 0.03351 0.00058 0.10151 23 A5 0.04552 -0.03983 -0.00064 0.13887 24 A6 0.00889 0.01490 0.00016 0.14965 25 A7 -0.06469 0.09241 -0.00015 0.15173 26 A8 0.06813 -0.03447 -0.00004 0.18933 27 A9 0.01671 -0.03072 -0.00058 0.19418 28 A10 -0.10086 -0.01785 0.00009 0.20331 29 A11 0.00673 0.02462 0.00070 0.27025 30 A12 -0.00725 0.01623 -0.00046 0.31823 31 A13 -0.08766 0.08963 -0.00006 0.36019 32 A14 -0.01536 0.05250 -0.00013 0.36353 33 A15 -0.03274 0.01084 -0.00010 0.36773 34 A16 0.02708 -0.02904 -0.00005 0.36879 35 A17 0.03686 -0.04330 0.00004 0.36964 36 A18 0.00382 -0.00296 -0.00001 0.37104 37 A19 -0.00050 0.04397 0.00006 0.37147 38 A20 0.00495 -0.02677 0.00051 0.37369 39 A21 -0.00568 -0.00934 0.00078 0.38653 40 A22 -0.02493 0.04020 0.00002 0.39386 41 A23 -0.02720 0.04214 0.00120 0.41262 42 A24 -0.01756 0.03385 -0.00045 0.43549 43 A25 0.14513 -0.10586 0.000001000.00000 44 A26 -0.04058 -0.13273 0.000001000.00000 45 A27 0.06953 -0.00993 0.000001000.00000 46 A28 -0.08825 0.01221 0.000001000.00000 47 A29 0.01337 -0.00116 0.000001000.00000 48 A30 0.08203 -0.03335 0.000001000.00000 49 A31 0.07783 -0.00839 0.000001000.00000 50 A32 0.00249 -0.02576 0.000001000.00000 51 A33 0.03619 -0.10068 0.000001000.00000 52 A34 0.05049 -0.12765 0.000001000.00000 53 A35 0.04901 0.00245 0.000001000.00000 54 D1 0.02264 0.13440 0.000001000.00000 55 D2 0.01499 0.10602 0.000001000.00000 56 D3 0.14062 -0.10490 0.000001000.00000 57 D4 0.13297 -0.13328 0.000001000.00000 58 D5 0.09166 -0.05227 0.000001000.00000 59 D6 0.23136 -0.07936 0.000001000.00000 60 D7 0.06715 0.02104 0.000001000.00000 61 D8 0.10684 -0.03513 0.000001000.00000 62 D9 0.24654 -0.06223 0.000001000.00000 63 D10 0.08233 0.03818 0.000001000.00000 64 D11 -0.00913 0.02671 0.000001000.00000 65 D12 0.00194 0.02390 0.000001000.00000 66 D13 -0.00133 0.03419 0.000001000.00000 67 D14 -0.00279 0.01811 0.000001000.00000 68 D15 0.00828 0.01530 0.000001000.00000 69 D16 0.00500 0.02559 0.000001000.00000 70 D17 -0.01895 0.03825 0.000001000.00000 71 D18 -0.00788 0.03544 0.000001000.00000 72 D19 -0.01115 0.04573 0.000001000.00000 73 D20 0.00700 0.02927 0.000001000.00000 74 D21 0.01191 0.00804 0.000001000.00000 75 D22 0.06933 -0.07771 0.000001000.00000 76 D23 0.07423 -0.09895 0.000001000.00000 77 D24 -0.07736 0.08492 0.000001000.00000 78 D25 -0.07246 0.06369 0.000001000.00000 79 D26 0.01137 -0.14669 0.000001000.00000 80 D27 -0.13513 0.09898 0.000001000.00000 81 D28 0.00861 -0.12899 0.000001000.00000 82 D29 -0.13790 0.11668 0.000001000.00000 83 D30 0.02298 -0.06434 0.000001000.00000 84 D31 0.01533 -0.09272 0.000001000.00000 85 D32 -0.02131 0.01242 0.000001000.00000 86 D33 -0.01637 0.02531 0.000001000.00000 87 D34 -0.01661 0.02006 0.000001000.00000 88 D35 -0.12124 0.01624 0.000001000.00000 89 D36 -0.11629 0.02913 0.000001000.00000 90 D37 -0.11653 0.02388 0.000001000.00000 91 D38 0.06075 -0.05109 0.000001000.00000 92 D39 0.06569 -0.03820 0.000001000.00000 93 D40 0.06545 -0.04345 0.000001000.00000 94 D41 0.22396 -0.02223 0.000001000.00000 95 D42 0.05975 0.07817 0.000001000.00000 96 D43 0.12955 -0.00112 0.000001000.00000 97 D44 -0.03466 0.09928 0.000001000.00000 98 D45 -0.06199 0.05186 0.000001000.00000 99 D46 -0.06476 0.06956 0.000001000.00000 RFO step: Lambda0=2.111736506D-04 Lambda=-3.86185816D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03103471 RMS(Int)= 0.00098324 Iteration 2 RMS(Cart)= 0.00083533 RMS(Int)= 0.00045426 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00045426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61889 -0.00008 0.00000 -0.00953 -0.00963 2.60926 R2 2.03092 -0.00013 0.00000 -0.00123 -0.00096 2.02996 R3 2.02679 0.00089 0.00000 0.00811 0.00825 2.03503 R4 2.60432 -0.00044 0.00000 -0.00087 -0.00058 2.60374 R5 2.03103 0.00098 0.00000 0.00810 0.00810 2.03913 R6 4.07328 0.00200 0.00000 0.00425 0.00426 4.07754 R7 2.02905 -0.00004 0.00000 -0.00039 -0.00039 2.02866 R8 2.02914 0.00015 0.00000 0.00110 0.00110 2.03024 R9 2.60291 -0.00020 0.00000 0.00790 0.00762 2.61053 R10 2.02940 -0.00002 0.00000 -0.00011 -0.00011 2.02930 R11 2.02914 0.00006 0.00000 0.00047 0.00047 2.02960 R12 2.61710 -0.00021 0.00000 -0.00623 -0.00640 2.61070 R13 2.03384 0.00017 0.00000 0.00093 0.00093 2.03478 R14 2.03046 -0.00011 0.00000 -0.00117 -0.00117 2.02929 R15 2.02950 -0.00005 0.00000 -0.00048 -0.00048 2.02902 R16 4.03651 -0.00232 0.00000 0.04983 0.04982 4.08633 R17 3.99778 0.00013 0.00000 0.01963 0.01948 4.01726 R18 4.04680 -0.00030 0.00000 -0.02992 -0.02982 4.01698 A1 2.06002 0.00026 0.00000 0.02482 0.02489 2.08491 A2 2.10555 -0.00086 0.00000 -0.02486 -0.02452 2.08103 A3 1.99859 0.00012 0.00000 -0.00246 -0.00246 1.99614 A4 2.11108 0.00020 0.00000 0.01806 0.01762 2.12871 A5 2.05557 0.00006 0.00000 -0.00591 -0.00609 2.04948 A6 2.05687 -0.00020 0.00000 0.00122 0.00078 2.05765 A7 1.80603 -0.00072 0.00000 -0.02384 -0.02360 1.78243 A8 2.09597 0.00024 0.00000 -0.00526 -0.00489 2.09108 A9 2.06976 0.00010 0.00000 0.00401 0.00379 2.07355 A10 1.76062 0.00023 0.00000 0.03626 0.03585 1.79646 A11 1.57903 0.00032 0.00000 0.00781 0.00802 1.58705 A12 2.00676 -0.00025 0.00000 -0.00812 -0.00844 1.99832 A13 1.79320 -0.00015 0.00000 0.01184 0.01112 1.80432 A14 1.58336 0.00003 0.00000 0.00929 0.00959 1.59295 A15 1.77094 -0.00023 0.00000 0.00054 0.00077 1.77171 A16 2.08150 0.00007 0.00000 -0.01253 -0.01236 2.06914 A17 2.08537 0.00021 0.00000 0.00819 0.00799 2.09336 A18 2.00572 -0.00012 0.00000 -0.00722 -0.00734 1.99838 A19 2.13147 -0.00009 0.00000 -0.01081 -0.01027 2.12120 A20 2.04759 0.00007 0.00000 0.00297 0.00259 2.05018 A21 2.04559 -0.00004 0.00000 0.00411 0.00383 2.04942 A22 2.07344 0.00019 0.00000 0.00981 0.01004 2.08348 A23 2.08408 -0.00026 0.00000 0.00335 0.00300 2.08708 A24 2.00393 -0.00014 0.00000 0.00294 0.00258 2.00651 A25 1.81028 0.00040 0.00000 -0.03270 -0.03273 1.77754 A26 1.59439 0.00038 0.00000 0.01882 0.01904 1.61343 A27 1.75650 0.00023 0.00000 0.02389 0.02273 1.77923 A28 1.71346 0.00036 0.00000 0.01410 0.01455 1.72801 A29 2.55511 0.00071 0.00000 0.03303 0.03148 2.58659 A30 2.50327 -0.00012 0.00000 -0.01278 -0.01304 2.49022 A31 0.87618 0.00023 0.00000 0.00220 0.00223 0.87841 A32 1.62771 -0.00035 0.00000 -0.01580 -0.01582 1.61189 A33 1.80095 0.00040 0.00000 0.00446 0.00412 1.80507 A34 1.60457 0.00006 0.00000 -0.02810 -0.02819 1.57638 A35 1.76429 -0.00005 0.00000 -0.00863 -0.00824 1.75605 D1 -0.59905 -0.00028 0.00000 0.05277 0.05226 -0.54679 D2 2.91451 -0.00041 0.00000 0.01269 0.01305 2.92756 D3 3.07490 0.00064 0.00000 0.05825 0.05710 3.13200 D4 0.30528 0.00051 0.00000 0.01817 0.01789 0.32317 D5 -1.14178 0.00020 0.00000 -0.01915 -0.01863 -1.16040 D6 -3.08419 0.00030 0.00000 -0.04497 -0.04424 -3.12843 D7 0.56974 0.00019 0.00000 -0.02257 -0.02179 0.54795 D8 1.62758 0.00038 0.00000 0.01949 0.01937 1.64695 D9 -0.31484 0.00048 0.00000 -0.00633 -0.00624 -0.32108 D10 -2.94409 0.00037 0.00000 0.01608 0.01620 -2.92789 D11 0.02352 -0.00018 0.00000 -0.05115 -0.05154 -0.02802 D12 2.12256 -0.00012 0.00000 -0.05989 -0.05999 2.06257 D13 -2.14256 -0.00026 0.00000 -0.06509 -0.06520 -2.20776 D14 2.20209 -0.00010 0.00000 -0.05108 -0.05156 2.15053 D15 -1.98206 -0.00004 0.00000 -0.05982 -0.06001 -2.04206 D16 0.03601 -0.00018 0.00000 -0.06503 -0.06522 -0.02920 D17 -2.06403 -0.00026 0.00000 -0.05403 -0.05423 -2.11826 D18 0.03501 -0.00020 0.00000 -0.06277 -0.06268 -0.02767 D19 2.05308 -0.00034 0.00000 -0.06798 -0.06789 1.98519 D20 1.12574 -0.00022 0.00000 0.02311 0.02293 1.14867 D21 -1.64463 -0.00006 0.00000 0.03345 0.03348 -1.61116 D22 -0.58700 -0.00019 0.00000 0.00886 0.00888 -0.57812 D23 2.92581 -0.00002 0.00000 0.01920 0.01943 2.94524 D24 3.06696 -0.00052 0.00000 0.03578 0.03553 3.10248 D25 0.29658 -0.00035 0.00000 0.04613 0.04608 0.34266 D26 0.59648 0.00043 0.00000 0.00199 0.00214 0.59863 D27 -3.08126 -0.00004 0.00000 0.03551 0.03589 -3.04537 D28 -2.91592 0.00028 0.00000 -0.00857 -0.00865 -2.92457 D29 -0.31048 -0.00019 0.00000 0.02495 0.02510 -0.28539 D30 1.12991 0.00048 0.00000 0.06433 0.06338 1.19328 D31 -1.63972 0.00036 0.00000 0.02425 0.02417 -1.61555 D32 0.00506 -0.00005 0.00000 -0.04690 -0.04644 -0.04138 D33 -2.09279 -0.00033 0.00000 -0.04973 -0.04951 -2.14229 D34 2.17005 -0.00019 0.00000 -0.04504 -0.04495 2.12510 D35 2.08754 0.00041 0.00000 -0.02087 -0.02077 2.06678 D36 -0.01031 0.00012 0.00000 -0.02370 -0.02383 -0.03414 D37 -2.03066 0.00026 0.00000 -0.01901 -0.01928 -2.04993 D38 -2.18403 0.00064 0.00000 -0.01653 -0.01579 -2.19983 D39 2.00130 0.00036 0.00000 -0.01936 -0.01886 1.98244 D40 -0.01905 0.00050 0.00000 -0.01467 -0.01430 -0.03335 D41 2.94069 0.00025 0.00000 -0.02014 -0.01968 2.92101 D42 0.31144 0.00013 0.00000 0.00226 0.00276 0.31420 D43 -3.03228 -0.00009 0.00000 -0.08635 -0.08811 -3.12038 D44 0.62166 -0.00020 0.00000 -0.06395 -0.06566 0.55599 D45 -1.14351 0.00006 0.00000 0.02946 0.02994 -1.11357 D46 1.62727 -0.00009 0.00000 0.01891 0.01915 1.64642 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.106600 0.001800 NO RMS Displacement 0.031335 0.001200 NO Predicted change in Energy=-3.119918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803183 0.229344 0.230813 2 6 0 -1.271138 -0.196364 1.431729 3 6 0 -0.723372 0.683474 2.339626 4 6 0 1.012975 1.404705 1.280959 5 6 0 0.976767 0.702670 0.091762 6 6 0 -0.037204 0.890436 -0.827592 7 1 0 -2.259289 1.199982 0.169597 8 1 0 -1.006413 -1.239024 1.516303 9 1 0 1.522876 -0.224163 0.045363 10 1 0 -0.466599 1.867559 -0.945986 11 1 0 -0.084098 0.266109 -1.699870 12 1 0 -2.212172 -0.497576 -0.450372 13 1 0 -0.308274 0.313297 3.257836 14 1 0 -1.121696 1.679408 2.400415 15 1 0 0.634147 2.409417 1.295617 16 1 0 1.793459 1.212575 1.993313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380761 0.000000 3 C 2.412327 1.377839 0.000000 4 C 3.227232 2.793443 2.157742 0.000000 5 C 2.823383 2.767101 2.818464 1.381433 0.000000 6 C 2.162393 2.794326 3.247296 2.411086 1.381523 7 H 1.074206 2.125842 2.708293 3.461900 3.274972 8 H 2.107945 1.079061 2.110443 3.335059 3.119695 9 H 3.361953 3.119182 3.336627 2.107109 1.076757 10 H 2.419723 3.249706 3.501891 2.713421 2.125369 11 H 2.585370 3.380807 4.111009 3.374213 2.127432 12 H 1.076893 2.125695 3.375722 4.125258 3.450193 13 H 3.377080 2.126388 1.073520 2.616278 3.439036 14 H 2.697088 2.116413 1.074357 2.425997 3.269166 15 H 3.439056 3.230903 2.431398 1.073858 2.116517 16 H 4.124194 3.419391 2.595057 1.074019 2.131404 6 7 8 9 10 6 C 0.000000 7 H 2.455171 0.000000 8 H 3.311768 3.054844 0.000000 9 H 2.106711 4.043315 3.096920 0.000000 10 H 1.073856 2.214480 4.000640 3.052226 0.000000 11 H 1.073710 3.016369 3.668768 2.422513 1.810881 12 H 2.607558 1.807840 2.423099 3.777710 2.981027 13 H 4.134886 3.758975 2.435166 3.736570 4.484742 14 H 3.495515 2.549611 3.051588 4.020400 3.415106 15 H 2.695558 3.332061 4.006403 3.047740 2.555393 16 H 3.378254 4.444195 3.751954 2.435557 3.765148 11 12 13 14 15 11 H 0.000000 12 H 2.583246 0.000000 13 H 4.962996 4.246545 0.000000 14 H 4.459413 3.749051 1.806400 0.000000 15 H 3.752678 4.427259 3.021949 2.199199 0.000000 16 H 4.249779 4.994126 2.612470 2.980234 1.806437 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 1.067058 -1.214636 0.196301 2 6 0 1.369688 -0.019797 -0.426012 3 6 0 1.099939 1.197208 0.160991 4 6 0 -1.057428 1.214682 0.197280 5 6 0 -1.397058 0.022213 -0.411839 6 6 0 -1.095038 -1.195904 0.165725 7 1 0 1.097168 -1.274316 1.268426 8 1 0 1.528577 -0.041442 -1.493091 9 1 0 -1.567261 0.038385 -1.474935 10 1 0 -1.116992 -1.291729 1.235071 11 1 0 -1.293054 -2.102350 -0.374645 12 1 0 1.289015 -2.140607 -0.306700 13 1 0 1.338792 2.105320 -0.359323 14 1 0 1.136048 1.274737 1.231938 15 1 0 -1.062789 1.262850 1.270043 16 1 0 -1.272471 2.146565 -0.291461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5319782 3.7312988 2.3727563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5272568526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602317405 A.U. after 14 cycles Convg = 0.5155D-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 0.000793339 -0.004359150 -0.000659875 2 6 -0.006037426 -0.001836621 0.000043559 3 6 0.001907896 0.002240508 -0.000360999 4 6 0.001170514 0.000683338 0.000212235 5 6 -0.001656123 -0.000159162 0.000251003 6 6 -0.001507034 -0.001302508 0.000644886 7 1 0.000984237 0.000430423 0.000742759 8 1 -0.000627215 0.002132552 0.000239232 9 1 0.000519706 0.000733300 -0.000402028 10 1 0.000651363 0.000235845 -0.000073491 11 1 0.000251139 0.000639726 -0.000501769 12 1 0.002563313 0.001601874 -0.000134167 13 1 0.002395879 -0.000160147 -0.000787338 14 1 -0.000455276 -0.000265253 0.000153151 15 1 -0.000217861 0.000402551 0.000239921 16 1 -0.000736451 -0.001017278 0.000392921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006037426 RMS 0.001475513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002195737 RMS 0.000578490 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 Eigenvalues --- -0.06181 0.00275 0.01402 0.01568 0.01831 Eigenvalues --- 0.02170 0.02622 0.04056 0.04615 0.05073 Eigenvalues --- 0.05715 0.05857 0.06327 0.06445 0.06795 Eigenvalues --- 0.07626 0.07859 0.08149 0.08372 0.08664 Eigenvalues --- 0.09842 0.10154 0.13826 0.14893 0.15261 Eigenvalues --- 0.18996 0.19243 0.20350 0.27146 0.31895 Eigenvalues --- 0.36019 0.36353 0.36774 0.36882 0.36965 Eigenvalues --- 0.37104 0.37147 0.37382 0.38727 0.39389 Eigenvalues --- 0.41276 0.436421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D1 R12 A34 1 0.64490 -0.45356 0.14088 -0.13801 -0.13446 D4 D26 D29 D28 A25 1 -0.13086 -0.13034 0.12622 -0.11842 -0.11572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00460 -0.11008 0.00036 -0.06181 2 R2 -0.04760 0.01069 0.00040 0.00275 3 R3 -0.02354 -0.00025 0.00135 0.01402 4 R4 -0.05275 0.10591 0.00170 0.01568 5 R5 0.00132 -0.01999 -0.00083 0.01831 6 R6 0.44639 -0.45356 -0.00048 0.02170 7 R7 0.00124 -0.00111 -0.00228 0.02622 8 R8 0.00211 0.00030 0.00153 0.04056 9 R9 -0.06440 0.11385 0.00062 0.04615 10 R10 0.00097 -0.00147 -0.00042 0.05073 11 R11 0.00066 0.00280 0.00036 0.05715 12 R12 0.02132 -0.13801 -0.00113 0.05857 13 R13 0.00174 -0.00481 0.00105 0.06327 14 R14 0.00405 -0.00854 0.00010 0.06445 15 R15 0.00304 -0.00464 -0.00032 0.06795 16 R16 -0.43120 0.64490 0.00038 0.07626 17 R17 -0.15765 -0.01122 -0.00094 0.07859 18 R18 -0.19233 0.00355 -0.00066 0.08149 19 A1 -0.10672 0.06865 0.00009 0.08372 20 A2 -0.15350 0.08885 -0.00036 0.08664 21 A3 0.17560 -0.03865 -0.00049 0.09842 22 A4 -0.05015 0.03967 0.00018 0.10154 23 A5 0.04480 -0.04492 0.00056 0.13826 24 A6 0.00567 0.01647 0.00008 0.14893 25 A7 -0.06234 0.08656 0.00024 0.15261 26 A8 0.06923 -0.03992 -0.00051 0.18996 27 A9 0.01773 -0.02860 -0.00083 0.19243 28 A10 -0.10355 0.00281 -0.00124 0.20350 29 A11 0.00646 0.02234 -0.00045 0.27146 30 A12 -0.00587 0.01092 0.00157 0.31895 31 A13 -0.08693 0.09776 0.00002 0.36019 32 A14 -0.01719 0.05143 -0.00005 0.36353 33 A15 -0.03232 0.01376 0.00023 0.36774 34 A16 0.02829 -0.03764 0.00050 0.36882 35 A17 0.03869 -0.03949 -0.00007 0.36965 36 A18 0.00447 -0.00764 0.00022 0.37104 37 A19 -0.00283 0.04034 0.00000 0.37147 38 A20 0.00584 -0.02543 0.00050 0.37382 39 A21 -0.00481 -0.00880 -0.00214 0.38727 40 A22 -0.02392 0.03661 0.00186 0.39389 41 A23 -0.02551 0.04078 0.00063 0.41276 42 A24 -0.01539 0.02986 0.00005 0.43642 43 A25 0.14485 -0.11572 0.000001000.00000 44 A26 -0.04429 -0.11550 0.000001000.00000 45 A27 0.07063 -0.00405 0.000001000.00000 46 A28 -0.08509 0.02437 0.000001000.00000 47 A29 0.01101 0.01405 0.000001000.00000 48 A30 0.08133 -0.04496 0.000001000.00000 49 A31 0.07768 -0.00840 0.000001000.00000 50 A32 0.00306 -0.03681 0.000001000.00000 51 A33 0.03764 -0.09112 0.000001000.00000 52 A34 0.04916 -0.13446 0.000001000.00000 53 A35 0.04774 0.00248 0.000001000.00000 54 D1 0.01506 0.14088 0.000001000.00000 55 D2 0.01205 0.10032 0.000001000.00000 56 D3 0.13525 -0.09031 0.000001000.00000 57 D4 0.13223 -0.13086 0.000001000.00000 58 D5 0.09818 -0.05175 0.000001000.00000 59 D6 0.23878 -0.09793 0.000001000.00000 60 D7 0.07452 0.01681 0.000001000.00000 61 D8 0.10823 -0.02212 0.000001000.00000 62 D9 0.24883 -0.06830 0.000001000.00000 63 D10 0.08458 0.04644 0.000001000.00000 64 D11 -0.00780 -0.00176 0.000001000.00000 65 D12 0.00265 -0.01038 0.000001000.00000 66 D13 -0.00071 -0.00444 0.000001000.00000 67 D14 -0.00140 -0.00772 0.000001000.00000 68 D15 0.00905 -0.01633 0.000001000.00000 69 D16 0.00568 -0.01039 0.000001000.00000 70 D17 -0.01894 0.00978 0.000001000.00000 71 D18 -0.00848 0.00117 0.000001000.00000 72 D19 -0.01185 0.00711 0.000001000.00000 73 D20 0.00535 0.02894 0.000001000.00000 74 D21 0.01160 0.01354 0.000001000.00000 75 D22 0.06762 -0.07720 0.000001000.00000 76 D23 0.07387 -0.09260 0.000001000.00000 77 D24 -0.07856 0.09697 0.000001000.00000 78 D25 -0.07231 0.08157 0.000001000.00000 79 D26 0.01372 -0.13034 0.000001000.00000 80 D27 -0.13339 0.11430 0.000001000.00000 81 D28 0.00970 -0.11842 0.000001000.00000 82 D29 -0.13742 0.12622 0.000001000.00000 83 D30 0.01756 -0.04571 0.000001000.00000 84 D31 0.01454 -0.08627 0.000001000.00000 85 D32 -0.02414 -0.00643 0.000001000.00000 86 D33 -0.01857 0.00653 0.000001000.00000 87 D34 -0.01774 0.00405 0.000001000.00000 88 D35 -0.12141 0.01339 0.000001000.00000 89 D36 -0.11584 0.02634 0.000001000.00000 90 D37 -0.11501 0.02387 0.000001000.00000 91 D38 0.05914 -0.05655 0.000001000.00000 92 D39 0.06472 -0.04360 0.000001000.00000 93 D40 0.06555 -0.04608 0.000001000.00000 94 D41 0.22977 -0.03643 0.000001000.00000 95 D42 0.06551 0.07831 0.000001000.00000 96 D43 0.12644 -0.02239 0.000001000.00000 97 D44 -0.03782 0.09235 0.000001000.00000 98 D45 -0.05985 0.07303 0.000001000.00000 99 D46 -0.06388 0.08495 0.000001000.00000 RFO step: Lambda0=2.071244506D-06 Lambda=-7.66555580D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02054098 RMS(Int)= 0.00050669 Iteration 2 RMS(Cart)= 0.00037184 RMS(Int)= 0.00025774 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60926 -0.00068 0.00000 0.00280 0.00269 2.61195 R2 2.02996 0.00056 0.00000 0.00131 0.00145 2.03141 R3 2.03503 -0.00129 0.00000 -0.00553 -0.00537 2.02966 R4 2.60374 0.00195 0.00000 0.00503 0.00517 2.60891 R5 2.03913 -0.00220 0.00000 -0.00689 -0.00689 2.03224 R6 4.07754 -0.00108 0.00000 -0.02725 -0.02726 4.05028 R7 2.02866 0.00031 0.00000 0.00062 0.00062 2.02928 R8 2.03024 -0.00007 0.00000 -0.00049 -0.00049 2.02975 R9 2.61053 0.00038 0.00000 -0.00116 -0.00130 2.60923 R10 2.02930 0.00046 0.00000 0.00046 0.00046 2.02976 R11 2.02960 -0.00009 0.00000 -0.00008 -0.00008 2.02953 R12 2.61070 -0.00018 0.00000 0.00012 0.00004 2.61074 R13 2.03478 -0.00035 0.00000 -0.00085 -0.00085 2.03392 R14 2.02929 -0.00004 0.00000 0.00035 0.00035 2.02965 R15 2.02902 0.00002 0.00000 0.00025 0.00025 2.02927 R16 4.08633 -0.00048 0.00000 -0.02256 -0.02255 4.06378 R17 4.01726 -0.00080 0.00000 -0.00975 -0.00980 4.00746 R18 4.01698 -0.00072 0.00000 0.01928 0.01931 4.03629 A1 2.08491 -0.00056 0.00000 -0.01162 -0.01162 2.07329 A2 2.08103 0.00083 0.00000 0.01849 0.01865 2.09968 A3 1.99614 0.00010 0.00000 -0.00151 -0.00155 1.99459 A4 2.12871 0.00001 0.00000 -0.00859 -0.00868 2.12002 A5 2.04948 -0.00008 0.00000 0.00043 0.00029 2.04977 A6 2.05765 -0.00011 0.00000 -0.00034 -0.00065 2.05700 A7 1.78243 0.00029 0.00000 0.02133 0.02143 1.80387 A8 2.09108 -0.00004 0.00000 -0.00140 -0.00116 2.08992 A9 2.07355 0.00014 0.00000 -0.00129 -0.00145 2.07210 A10 1.79646 -0.00048 0.00000 -0.02254 -0.02274 1.77373 A11 1.58705 -0.00039 0.00000 -0.00292 -0.00282 1.58423 A12 1.99832 0.00020 0.00000 0.00444 0.00435 2.00268 A13 1.80432 -0.00003 0.00000 -0.00164 -0.00200 1.80232 A14 1.59295 -0.00027 0.00000 -0.00366 -0.00357 1.58938 A15 1.77171 -0.00046 0.00000 -0.00085 -0.00069 1.77102 A16 2.06914 0.00001 0.00000 0.00464 0.00479 2.07394 A17 2.09336 0.00022 0.00000 -0.00473 -0.00480 2.08855 A18 1.99838 0.00016 0.00000 0.00364 0.00361 2.00199 A19 2.12120 0.00046 0.00000 0.00743 0.00773 2.12893 A20 2.05018 -0.00006 0.00000 -0.00083 -0.00106 2.04913 A21 2.04942 -0.00028 0.00000 -0.00180 -0.00200 2.04742 A22 2.08348 -0.00048 0.00000 -0.00746 -0.00730 2.07618 A23 2.08708 0.00025 0.00000 0.00037 0.00020 2.08727 A24 2.00651 -0.00012 0.00000 -0.00171 -0.00184 2.00467 A25 1.77754 0.00044 0.00000 0.02071 0.02068 1.79822 A26 1.61343 -0.00079 0.00000 -0.01610 -0.01602 1.59741 A27 1.77923 -0.00047 0.00000 -0.01843 -0.01899 1.76024 A28 1.72801 -0.00029 0.00000 -0.00483 -0.00452 1.72349 A29 2.58659 -0.00045 0.00000 -0.01773 -0.01871 2.56788 A30 2.49022 0.00035 0.00000 0.00347 0.00332 2.49354 A31 0.87841 0.00004 0.00000 -0.00255 -0.00251 0.87590 A32 1.61189 0.00031 0.00000 0.00625 0.00623 1.61812 A33 1.80507 -0.00015 0.00000 -0.00267 -0.00286 1.80220 A34 1.57638 0.00053 0.00000 0.01394 0.01391 1.59029 A35 1.75605 0.00032 0.00000 0.00719 0.00738 1.76344 D1 -0.54679 -0.00021 0.00000 -0.03942 -0.03972 -0.58651 D2 2.92756 0.00042 0.00000 -0.01051 -0.01037 2.91719 D3 3.13200 -0.00097 0.00000 -0.04994 -0.05057 3.08143 D4 0.32317 -0.00034 0.00000 -0.02103 -0.02122 0.30195 D5 -1.16040 0.00062 0.00000 0.01893 0.01925 -1.14116 D6 -3.12843 0.00104 0.00000 0.03250 0.03293 -3.09550 D7 0.54795 0.00037 0.00000 0.02759 0.02805 0.57599 D8 1.64695 0.00000 0.00000 -0.00999 -0.01006 1.63689 D9 -0.32108 0.00042 0.00000 0.00359 0.00362 -0.31745 D10 -2.92789 -0.00025 0.00000 -0.00133 -0.00126 -2.92915 D11 -0.02802 0.00032 0.00000 0.03065 0.03045 0.00243 D12 2.06257 0.00024 0.00000 0.03416 0.03410 2.09667 D13 -2.20776 0.00029 0.00000 0.03694 0.03689 -2.17087 D14 2.15053 0.00019 0.00000 0.02875 0.02851 2.17904 D15 -2.04206 0.00012 0.00000 0.03226 0.03216 -2.00990 D16 -0.02920 0.00016 0.00000 0.03504 0.03495 0.00575 D17 -2.11826 0.00023 0.00000 0.02971 0.02957 -2.08869 D18 -0.02767 0.00015 0.00000 0.03322 0.03322 0.00555 D19 1.98519 0.00020 0.00000 0.03600 0.03601 2.02120 D20 1.14867 -0.00017 0.00000 -0.01728 -0.01737 1.13130 D21 -1.61116 -0.00047 0.00000 -0.03091 -0.03089 -1.64205 D22 -0.57812 0.00016 0.00000 -0.01349 -0.01352 -0.59163 D23 2.94524 -0.00013 0.00000 -0.02712 -0.02704 2.91820 D24 3.10248 -0.00066 0.00000 -0.02184 -0.02198 3.08050 D25 0.34266 -0.00096 0.00000 -0.03546 -0.03550 0.30715 D26 0.59863 0.00011 0.00000 -0.00027 -0.00019 0.59843 D27 -3.04537 -0.00068 0.00000 -0.02013 -0.01994 -3.06532 D28 -2.92457 0.00045 0.00000 0.01355 0.01351 -2.91106 D29 -0.28539 -0.00034 0.00000 -0.00631 -0.00624 -0.29163 D30 1.19328 -0.00106 0.00000 -0.04956 -0.04998 1.14331 D31 -1.61555 -0.00043 0.00000 -0.02064 -0.02063 -1.63618 D32 -0.04138 0.00029 0.00000 0.02957 0.02980 -0.01158 D33 -2.14229 0.00066 0.00000 0.03380 0.03389 -2.10840 D34 2.12510 0.00064 0.00000 0.03192 0.03197 2.15706 D35 2.06678 -0.00043 0.00000 0.01680 0.01682 2.08360 D36 -0.03414 -0.00006 0.00000 0.02103 0.02092 -0.01322 D37 -2.04993 -0.00008 0.00000 0.01916 0.01899 -2.03094 D38 -2.19983 -0.00060 0.00000 0.00841 0.00886 -2.19097 D39 1.98244 -0.00023 0.00000 0.01264 0.01295 1.99540 D40 -0.03335 -0.00025 0.00000 0.01076 0.01102 -0.02233 D41 2.92101 0.00078 0.00000 0.01497 0.01527 2.93628 D42 0.31420 0.00011 0.00000 0.01005 0.01039 0.32459 D43 -3.12038 0.00185 0.00000 0.07403 0.07299 -3.04739 D44 0.55599 0.00118 0.00000 0.06911 0.06811 0.62410 D45 -1.11357 -0.00028 0.00000 -0.01288 -0.01267 -1.12624 D46 1.64642 0.00006 0.00000 0.00094 0.00103 1.64745 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.069659 0.001800 NO RMS Displacement 0.020525 0.001200 NO Predicted change in Energy=-3.995695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796294 0.207832 0.228229 2 6 0 -1.285329 -0.201641 1.445471 3 6 0 -0.722617 0.696812 2.329848 4 6 0 1.015073 1.395179 1.287487 5 6 0 0.965832 0.705879 0.092124 6 6 0 -0.051693 0.898683 -0.822281 7 1 0 -2.256623 1.176825 0.159548 8 1 0 -1.024270 -1.239689 1.549477 9 1 0 1.519362 -0.214955 0.028065 10 1 0 -0.477443 1.879116 -0.927434 11 1 0 -0.091108 0.292089 -1.707510 12 1 0 -2.179671 -0.513686 -0.468922 13 1 0 -0.295706 0.342895 3.249434 14 1 0 -1.116434 1.695221 2.371915 15 1 0 0.651947 2.405576 1.318034 16 1 0 1.791758 1.175713 1.996025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382184 0.000000 3 C 2.410122 1.380574 0.000000 4 C 3.230419 2.804754 2.143315 0.000000 5 C 2.809967 2.779004 2.803275 1.380743 0.000000 6 C 2.150461 2.806291 3.229057 2.415702 1.381545 7 H 1.074973 2.120655 2.700701 3.467552 3.257384 8 H 2.106427 1.075413 2.109505 3.342169 3.141595 9 H 3.348491 3.142532 3.340060 2.105465 1.076306 10 H 2.422419 3.257745 3.473879 2.714346 2.121091 11 H 2.581055 3.407524 4.106441 3.377936 2.127681 12 H 1.074051 2.135912 3.379560 4.115231 3.419986 13 H 3.376046 2.128417 1.073848 2.583541 3.419334 14 H 2.696280 2.117761 1.074096 2.410256 3.242233 15 H 3.465781 3.250670 2.415174 1.074102 2.119044 16 H 4.115339 3.415944 2.581253 1.073979 2.127847 6 7 8 9 10 6 C 0.000000 7 H 2.429623 0.000000 8 H 3.338230 3.047973 0.000000 9 H 2.105111 4.026463 3.136055 0.000000 10 H 1.074043 2.200050 4.020081 3.047186 0.000000 11 H 1.073844 2.993011 3.718212 2.421348 1.810090 12 H 2.578360 1.805194 2.436384 3.744207 2.972089 13 H 4.116711 3.753402 2.434180 3.739371 4.454125 14 H 3.459918 2.542308 3.049360 4.011213 3.365684 15 H 2.710495 3.363286 4.018859 3.046902 2.568036 16 H 3.379039 4.445451 3.736788 2.425082 3.767049 11 12 13 14 15 11 H 0.000000 12 H 2.558411 0.000000 13 H 4.961425 4.255494 0.000000 14 H 4.434161 3.752346 1.808983 0.000000 15 H 3.764687 4.442225 2.980437 2.177715 0.000000 16 H 4.247604 4.970139 2.573349 2.978047 1.808702 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 -1.084839 1.197506 0.181009 2 6 0 -1.387987 -0.010093 -0.419188 3 6 0 -1.063318 -1.212515 0.176428 4 6 0 1.079959 -1.200255 0.180315 5 6 0 1.390949 0.007836 -0.411508 6 6 0 1.065540 1.215400 0.175490 7 1 0 -1.111241 1.263598 1.253624 8 1 0 -1.563250 -0.006027 -1.480215 9 1 0 1.572766 0.007570 -1.472345 10 1 0 1.088559 1.296017 1.246256 11 1 0 1.262170 2.130739 -0.350467 12 1 0 -1.296086 2.121707 -0.323781 13 1 0 -1.273551 -2.133716 -0.333809 14 1 0 -1.079313 -1.278504 1.248375 15 1 0 1.098389 -1.271994 1.251859 16 1 0 1.299741 -2.116670 -0.334767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337616 3.7470472 2.3757040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7009631948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602736563 A.U. after 14 cycles Convg = 0.5038D-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 0.000552839 0.000778184 0.000216385 2 6 -0.002436278 0.000469273 -0.002330468 3 6 0.000714177 0.000462636 0.000177285 4 6 -0.000495462 0.000437142 0.000412532 5 6 -0.000031920 -0.000660655 -0.001491325 6 6 0.000101421 0.000058894 0.001150821 7 1 0.000618600 -0.000173884 0.000210768 8 1 0.000227178 -0.000461038 0.000593164 9 1 0.000063423 -0.000114576 0.000126006 10 1 -0.000093549 0.000026207 -0.000106349 11 1 -0.000000900 0.000215345 -0.000107038 12 1 0.000644757 -0.000813301 0.000752508 13 1 0.000753493 0.000065500 -0.000294927 14 1 -0.000650027 -0.000293593 0.000610513 15 1 0.000313809 0.000199021 -0.000057636 16 1 -0.000281560 -0.000195153 0.000137761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436278 RMS 0.000685464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000700257 RMS 0.000243037 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.06365 0.00357 0.01102 0.01595 0.01843 Eigenvalues --- 0.02202 0.02597 0.04027 0.04572 0.05011 Eigenvalues --- 0.05745 0.05882 0.06311 0.06429 0.06816 Eigenvalues --- 0.07687 0.07864 0.08153 0.08380 0.08598 Eigenvalues --- 0.09912 0.10244 0.13886 0.14976 0.15227 Eigenvalues --- 0.18980 0.19338 0.20389 0.27014 0.31843 Eigenvalues --- 0.36019 0.36353 0.36774 0.36881 0.36965 Eigenvalues --- 0.37104 0.37148 0.37378 0.38770 0.39408 Eigenvalues --- 0.41246 0.435651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D1 D26 1 0.64412 -0.45403 -0.14551 0.14487 -0.13579 A34 D28 D4 R1 R9 1 -0.13343 -0.12721 -0.12521 -0.12162 0.12110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00400 -0.12162 0.00023 -0.06365 2 R2 -0.04836 0.00793 0.00035 0.00357 3 R3 -0.02658 0.00272 0.00046 0.01102 4 R4 -0.05277 0.11348 0.00006 0.01595 5 R5 0.00133 -0.01264 -0.00010 0.01843 6 R6 0.44849 -0.45403 -0.00009 0.02202 7 R7 0.00124 -0.00060 -0.00016 0.02597 8 R8 0.00210 0.00027 0.00012 0.04027 9 R9 -0.06452 0.12110 0.00023 0.04572 10 R10 0.00097 0.00010 -0.00019 0.05011 11 R11 0.00065 0.00162 -0.00033 0.05745 12 R12 0.02142 -0.14551 0.00031 0.05882 13 R13 0.00174 -0.00322 -0.00029 0.06311 14 R14 0.00406 -0.00754 0.00018 0.06429 15 R15 0.00306 -0.00531 0.00016 0.06816 16 R16 -0.43164 0.64412 0.00002 0.07687 17 R17 -0.15897 -0.01982 0.00015 0.07864 18 R18 -0.19165 -0.02616 0.00003 0.08153 19 A1 -0.10588 0.07122 -0.00016 0.08380 20 A2 -0.15274 0.07156 -0.00038 0.08598 21 A3 0.17721 -0.02875 -0.00058 0.09912 22 A4 -0.05263 0.04324 0.00088 0.10244 23 A5 0.04579 -0.03709 -0.00006 0.13886 24 A6 0.00788 0.00614 -0.00005 0.14976 25 A7 -0.06332 0.07778 -0.00053 0.15227 26 A8 0.06943 -0.03588 0.00018 0.18980 27 A9 0.01753 -0.02964 -0.00026 0.19338 28 A10 -0.10274 -0.00497 -0.00075 0.20389 29 A11 0.00610 0.03922 0.00022 0.27014 30 A12 -0.00637 0.00876 -0.00004 0.31843 31 A13 -0.08690 0.10108 -0.00004 0.36019 32 A14 -0.01670 0.06300 0.00007 0.36353 33 A15 -0.03279 -0.00018 -0.00003 0.36774 34 A16 0.02823 -0.03660 0.00008 0.36881 35 A17 0.03784 -0.03857 -0.00009 0.36965 36 A18 0.00432 -0.00874 0.00005 0.37104 37 A19 -0.00120 0.03047 -0.00007 0.37148 38 A20 0.00508 -0.02374 -0.00029 0.37378 39 A21 -0.00543 -0.00220 0.00049 0.38770 40 A22 -0.02430 0.04346 0.00062 0.39408 41 A23 -0.02661 0.04205 0.00137 0.41246 42 A24 -0.01671 0.02696 0.00026 0.43565 43 A25 0.14615 -0.11360 0.000001000.00000 44 A26 -0.04405 -0.12065 0.000001000.00000 45 A27 0.06905 0.00273 0.000001000.00000 46 A28 -0.08732 0.02434 0.000001000.00000 47 A29 0.01243 0.02333 0.000001000.00000 48 A30 0.08184 -0.03534 0.000001000.00000 49 A31 0.07720 -0.00087 0.000001000.00000 50 A32 0.00315 -0.03534 0.000001000.00000 51 A33 0.03688 -0.09450 0.000001000.00000 52 A34 0.04977 -0.13343 0.000001000.00000 53 A35 0.04850 0.00254 0.000001000.00000 54 D1 0.01927 0.14487 0.000001000.00000 55 D2 0.01359 0.10631 0.000001000.00000 56 D3 0.13835 -0.08665 0.000001000.00000 57 D4 0.13267 -0.12521 0.000001000.00000 58 D5 0.09492 -0.05272 0.000001000.00000 59 D6 0.23468 -0.08443 0.000001000.00000 60 D7 0.07047 0.03004 0.000001000.00000 61 D8 0.10808 -0.02255 0.000001000.00000 62 D9 0.24784 -0.05426 0.000001000.00000 63 D10 0.08364 0.06020 0.000001000.00000 64 D11 -0.00872 -0.00121 0.000001000.00000 65 D12 0.00222 -0.00551 0.000001000.00000 66 D13 -0.00110 0.00022 0.000001000.00000 67 D14 -0.00234 -0.01085 0.000001000.00000 68 D15 0.00859 -0.01515 0.000001000.00000 69 D16 0.00527 -0.00942 0.000001000.00000 70 D17 -0.01905 0.00677 0.000001000.00000 71 D18 -0.00812 0.00247 0.000001000.00000 72 D19 -0.01144 0.00820 0.000001000.00000 73 D20 0.00596 0.03512 0.000001000.00000 74 D21 0.01181 0.02222 0.000001000.00000 75 D22 0.06818 -0.08773 0.000001000.00000 76 D23 0.07403 -0.10063 0.000001000.00000 77 D24 -0.07816 0.08781 0.000001000.00000 78 D25 -0.07232 0.07491 0.000001000.00000 79 D26 0.01295 -0.13579 0.000001000.00000 80 D27 -0.13383 0.10811 0.000001000.00000 81 D28 0.00920 -0.12721 0.000001000.00000 82 D29 -0.13757 0.11670 0.000001000.00000 83 D30 0.01965 -0.04266 0.000001000.00000 84 D31 0.01397 -0.08122 0.000001000.00000 85 D32 -0.02242 0.00181 0.000001000.00000 86 D33 -0.01715 0.00955 0.000001000.00000 87 D34 -0.01683 0.01172 0.000001000.00000 88 D35 -0.12088 0.02303 0.000001000.00000 89 D36 -0.11561 0.03077 0.000001000.00000 90 D37 -0.11529 0.03294 0.000001000.00000 91 D38 0.05914 -0.03316 0.000001000.00000 92 D39 0.06440 -0.02542 0.000001000.00000 93 D40 0.06472 -0.02325 0.000001000.00000 94 D41 0.22656 -0.02162 0.000001000.00000 95 D42 0.06236 0.09285 0.000001000.00000 96 D43 0.13096 -0.01506 0.000001000.00000 97 D44 -0.03324 0.09940 0.000001000.00000 98 D45 -0.06030 0.06500 0.000001000.00000 99 D46 -0.06404 0.07358 0.000001000.00000 RFO step: Lambda0=8.278242178D-07 Lambda=-8.79973155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01115554 RMS(Int)= 0.00008481 Iteration 2 RMS(Cart)= 0.00007421 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61195 -0.00063 0.00000 -0.00028 -0.00029 2.61166 R2 2.03141 -0.00005 0.00000 -0.00114 -0.00112 2.03029 R3 2.02966 0.00033 0.00000 0.00034 0.00036 2.03002 R4 2.60891 0.00065 0.00000 0.00023 0.00022 2.60913 R5 2.03224 0.00056 0.00000 0.00191 0.00191 2.03415 R6 4.05028 -0.00018 0.00000 -0.00475 -0.00474 4.04554 R7 2.02928 0.00003 0.00000 0.00020 0.00020 2.02948 R8 2.02975 -0.00001 0.00000 0.00000 0.00000 2.02975 R9 2.60923 0.00070 0.00000 0.00107 0.00108 2.61031 R10 2.02976 0.00008 0.00000 0.00028 0.00028 2.03004 R11 2.02953 -0.00007 0.00000 -0.00023 -0.00023 2.02930 R12 2.61074 -0.00063 0.00000 -0.00005 -0.00004 2.61071 R13 2.03392 0.00012 0.00000 0.00046 0.00046 2.03438 R14 2.02965 0.00007 0.00000 0.00064 0.00064 2.03028 R15 2.02927 -0.00003 0.00000 -0.00003 -0.00003 2.02924 R16 4.06378 -0.00020 0.00000 -0.00990 -0.00991 4.05387 R17 4.00746 -0.00052 0.00000 0.00105 0.00104 4.00850 R18 4.03629 -0.00070 0.00000 -0.00980 -0.00982 4.02647 A1 2.07329 0.00007 0.00000 0.00193 0.00191 2.07521 A2 2.09968 -0.00035 0.00000 -0.00867 -0.00866 2.09102 A3 1.99459 0.00024 0.00000 0.00371 0.00369 1.99828 A4 2.12002 -0.00005 0.00000 0.00022 0.00020 2.12022 A5 2.04977 0.00026 0.00000 0.00185 0.00186 2.05163 A6 2.05700 -0.00023 0.00000 -0.00449 -0.00449 2.05251 A7 1.80387 -0.00020 0.00000 0.00083 0.00077 1.80464 A8 2.08992 0.00018 0.00000 -0.00062 -0.00061 2.08931 A9 2.07210 -0.00011 0.00000 -0.00065 -0.00068 2.07143 A10 1.77373 -0.00015 0.00000 -0.00452 -0.00446 1.76927 A11 1.58423 0.00034 0.00000 0.01007 0.01006 1.59429 A12 2.00268 -0.00007 0.00000 -0.00179 -0.00179 2.00088 A13 1.80232 0.00013 0.00000 0.00420 0.00416 1.80648 A14 1.58938 0.00022 0.00000 0.00267 0.00267 1.59205 A15 1.77102 -0.00032 0.00000 -0.00104 -0.00102 1.77000 A16 2.07394 0.00001 0.00000 0.00081 0.00080 2.07474 A17 2.08855 0.00000 0.00000 -0.00238 -0.00237 2.08618 A18 2.00199 -0.00003 0.00000 -0.00137 -0.00138 2.00061 A19 2.12893 -0.00028 0.00000 -0.00534 -0.00534 2.12359 A20 2.04913 0.00006 0.00000 0.00132 0.00132 2.05044 A21 2.04742 0.00019 0.00000 0.00292 0.00292 2.05034 A22 2.07618 0.00023 0.00000 -0.00147 -0.00146 2.07472 A23 2.08727 -0.00014 0.00000 0.00108 0.00108 2.08835 A24 2.00467 -0.00010 0.00000 -0.00213 -0.00214 2.00253 A25 1.79822 0.00017 0.00000 0.00621 0.00612 1.80434 A26 1.59741 -0.00012 0.00000 -0.00011 -0.00009 1.59732 A27 1.76024 0.00006 0.00000 0.00057 0.00066 1.76090 A28 1.72349 -0.00009 0.00000 0.00539 0.00541 1.72890 A29 2.56788 0.00021 0.00000 0.00327 0.00316 2.57104 A30 2.49354 0.00031 0.00000 -0.00082 -0.00084 2.49270 A31 0.87590 0.00028 0.00000 0.00198 0.00198 0.87788 A32 1.61812 0.00003 0.00000 -0.00252 -0.00250 1.61562 A33 1.80220 0.00001 0.00000 0.00112 0.00105 1.80326 A34 1.59029 0.00002 0.00000 0.00405 0.00406 1.59436 A35 1.76344 0.00002 0.00000 -0.00030 -0.00026 1.76317 D1 -0.58651 0.00007 0.00000 -0.02053 -0.02051 -0.60702 D2 2.91719 0.00016 0.00000 -0.01214 -0.01213 2.90506 D3 3.08143 0.00009 0.00000 -0.01530 -0.01527 3.06616 D4 0.30195 0.00018 0.00000 -0.00691 -0.00690 0.29505 D5 -1.14116 0.00009 0.00000 0.00176 0.00175 -1.13941 D6 -3.09550 0.00033 0.00000 0.00711 0.00707 -3.08843 D7 0.57599 0.00034 0.00000 0.01397 0.01391 0.58990 D8 1.63689 0.00009 0.00000 -0.00540 -0.00537 1.63152 D9 -0.31745 0.00034 0.00000 -0.00005 -0.00005 -0.31750 D10 -2.92915 0.00035 0.00000 0.00681 0.00680 -2.92235 D11 0.00243 -0.00010 0.00000 0.01268 0.01267 0.01511 D12 2.09667 -0.00001 0.00000 0.01494 0.01494 2.11161 D13 -2.17087 -0.00002 0.00000 0.01403 0.01403 -2.15684 D14 2.17904 -0.00004 0.00000 0.01039 0.01039 2.18944 D15 -2.00990 0.00005 0.00000 0.01265 0.01266 -1.99724 D16 0.00575 0.00004 0.00000 0.01174 0.01175 0.01750 D17 -2.08869 -0.00006 0.00000 0.01040 0.01039 -2.07830 D18 0.00555 0.00004 0.00000 0.01266 0.01266 0.01821 D19 2.02120 0.00002 0.00000 0.01175 0.01174 2.03295 D20 1.13130 0.00008 0.00000 -0.00865 -0.00867 1.12263 D21 -1.64205 0.00015 0.00000 -0.00597 -0.00597 -1.64802 D22 -0.59163 -0.00025 0.00000 -0.01457 -0.01457 -0.60621 D23 2.91820 -0.00019 0.00000 -0.01189 -0.01188 2.90633 D24 3.08050 -0.00022 0.00000 -0.00812 -0.00814 3.07236 D25 0.30715 -0.00015 0.00000 -0.00544 -0.00544 0.30171 D26 0.59843 0.00004 0.00000 -0.00205 -0.00205 0.59638 D27 -3.06532 -0.00004 0.00000 -0.00797 -0.00795 -3.07326 D28 -2.91106 -0.00006 0.00000 -0.00505 -0.00507 -2.91613 D29 -0.29163 -0.00013 0.00000 -0.01097 -0.01096 -0.30259 D30 1.14331 0.00005 0.00000 -0.01636 -0.01634 1.12697 D31 -1.63618 0.00014 0.00000 -0.00797 -0.00796 -1.64414 D32 -0.01158 0.00014 0.00000 0.02126 0.02127 0.00969 D33 -2.10840 -0.00010 0.00000 0.02146 0.02146 -2.08693 D34 2.15706 0.00000 0.00000 0.02277 0.02277 2.17983 D35 2.08360 0.00021 0.00000 0.02425 0.02426 2.10786 D36 -0.01322 -0.00003 0.00000 0.02445 0.02445 0.01123 D37 -2.03094 0.00007 0.00000 0.02576 0.02576 -2.00518 D38 -2.19097 0.00044 0.00000 0.02810 0.02811 -2.16287 D39 1.99540 0.00019 0.00000 0.02830 0.02830 2.02369 D40 -0.02233 0.00029 0.00000 0.02961 0.02961 0.00728 D41 2.93628 0.00035 0.00000 -0.00056 -0.00054 2.93574 D42 0.32459 0.00035 0.00000 0.00630 0.00630 0.33089 D43 -3.04739 0.00030 0.00000 0.01996 0.02004 -3.02735 D44 0.62410 0.00031 0.00000 0.02681 0.02688 0.65098 D45 -1.12624 -0.00007 0.00000 -0.00705 -0.00703 -1.13327 D46 1.64745 -0.00016 0.00000 -0.01005 -0.01004 1.63740 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.038124 0.001800 NO RMS Displacement 0.011149 0.001200 NO Predicted change in Energy=-4.409534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791872 0.201680 0.225367 2 6 0 -1.288586 -0.198766 1.448624 3 6 0 -0.725259 0.705058 2.327300 4 6 0 1.017142 1.387688 1.287538 5 6 0 0.965895 0.703746 0.088528 6 6 0 -0.055710 0.906471 -0.819128 7 1 0 -2.264147 1.163582 0.147932 8 1 0 -1.025042 -1.236134 1.563088 9 1 0 1.516348 -0.218812 0.018922 10 1 0 -0.479470 1.889346 -0.912273 11 1 0 -0.098310 0.312263 -1.712556 12 1 0 -2.160835 -0.532613 -0.466496 13 1 0 -0.298671 0.356116 3.249058 14 1 0 -1.123118 1.701959 2.367027 15 1 0 0.667441 2.402875 1.321008 16 1 0 1.790978 1.157390 1.995572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382031 0.000000 3 C 2.410223 1.380691 0.000000 4 C 3.228836 2.803421 2.140806 0.000000 5 C 2.806434 2.783357 2.805727 1.381314 0.000000 6 C 2.145217 2.807887 3.223178 2.412597 1.381526 7 H 1.074381 2.121205 2.707041 3.480773 3.263150 8 H 2.108278 1.076425 2.107633 3.336298 3.146631 9 H 3.341220 3.148350 3.347678 2.106997 1.076549 10 H 2.421743 3.254031 3.458003 2.707522 2.120455 11 H 2.576029 3.416280 4.107042 3.376587 2.128308 12 H 1.074242 2.130717 3.376093 4.106547 3.407796 13 H 3.375826 2.128236 1.073953 2.577414 3.421831 14 H 2.699032 2.117451 1.074096 2.417597 3.248379 15 H 3.477629 3.257432 2.415537 1.074251 2.120170 16 H 4.108992 3.409109 2.578002 1.073858 2.126822 6 7 8 9 10 6 C 0.000000 7 H 2.424562 0.000000 8 H 3.347434 3.049046 0.000000 9 H 2.107121 4.027381 3.142937 0.000000 10 H 1.074380 2.199054 4.024138 3.048729 0.000000 11 H 1.073830 2.979431 3.739814 2.426351 1.809124 12 H 2.574269 1.807006 2.429851 3.722334 2.981878 13 H 4.112428 3.759266 2.430096 3.749482 4.438486 14 H 3.453078 2.552681 3.047676 4.021161 3.347118 15 H 2.709678 3.392073 4.020632 3.047838 2.562549 16 H 3.375760 4.456214 3.721017 2.424149 3.761150 11 12 13 14 15 11 H 0.000000 12 H 2.553525 0.000000 13 H 4.965852 4.250039 0.000000 14 H 4.429953 3.754866 1.808034 0.000000 15 H 3.762917 4.451000 2.973209 2.188958 0.000000 16 H 4.246629 4.953252 2.565132 2.987723 1.807928 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 -1.078602 1.201950 0.172667 2 6 0 -1.391006 -0.008559 -0.416470 3 6 0 -1.064917 -1.208207 0.184214 4 6 0 1.075851 -1.202985 0.172711 5 6 0 1.392305 0.007205 -0.413230 6 6 0 1.066571 1.209568 0.184127 7 1 0 -1.113104 1.282522 1.243467 8 1 0 -1.568575 -0.014450 -1.478131 9 1 0 1.574240 0.012939 -1.474278 10 1 0 1.085910 1.278300 1.256132 11 1 0 1.271354 2.130401 -0.328943 12 1 0 -1.282059 2.118323 -0.349695 13 1 0 -1.277138 -2.131619 -0.321401 14 1 0 -1.084241 -1.269963 1.256359 15 1 0 1.104634 -1.284150 1.243505 16 1 0 1.287775 -2.116139 -0.351129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380802 3.7483939 2.3773705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7448951470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602779362 A.U. after 12 cycles Convg = 0.3411D-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 0.000037865 -0.000506024 -0.000130079 2 6 -0.000646193 -0.000021641 -0.001688391 3 6 0.000309299 0.000372591 0.000780966 4 6 0.000026436 0.000389497 0.000595087 5 6 -0.000677297 -0.000275967 -0.000675705 6 6 0.000282069 -0.000043843 0.000406328 7 1 0.000543740 0.000172849 0.000042725 8 1 0.000015050 0.000135612 0.000018023 9 1 -0.000171791 0.000073025 0.000028994 10 1 -0.000005778 -0.000129346 0.000028291 11 1 -0.000076460 -0.000021621 -0.000047183 12 1 0.000075092 -0.000170534 0.000461909 13 1 0.000536612 0.000005584 -0.000230405 14 1 -0.000107646 0.000120735 0.000195434 15 1 -0.000050879 -0.000032608 -0.000046465 16 1 -0.000090120 -0.000068308 0.000260470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688391 RMS 0.000389448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000988554 RMS 0.000195183 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.06710 0.00361 0.00981 0.01603 0.01854 Eigenvalues --- 0.02217 0.02644 0.04085 0.04535 0.05013 Eigenvalues --- 0.05678 0.05861 0.06271 0.06420 0.06833 Eigenvalues --- 0.07702 0.07910 0.08174 0.08377 0.08555 Eigenvalues --- 0.09871 0.10176 0.13865 0.14950 0.15208 Eigenvalues --- 0.19028 0.19354 0.20405 0.26978 0.31871 Eigenvalues --- 0.36019 0.36354 0.36774 0.36880 0.36965 Eigenvalues --- 0.37104 0.37148 0.37374 0.38764 0.39432 Eigenvalues --- 0.41130 0.435541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D1 R9 1 0.61653 -0.47597 -0.15371 0.14459 0.13256 R1 D26 A34 D28 R4 1 -0.13238 -0.13186 -0.12865 -0.12864 0.12834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00499 -0.13238 0.00052 -0.06710 2 R2 -0.04881 0.00668 -0.00005 0.00361 3 R3 -0.02674 0.00301 0.00017 0.00981 4 R4 -0.05272 0.12834 -0.00006 0.01603 5 R5 0.00133 -0.01033 0.00005 0.01854 6 R6 0.44893 -0.47597 0.00005 0.02217 7 R7 0.00124 0.00010 -0.00001 0.02644 8 R8 0.00210 0.00219 0.00024 0.04085 9 R9 -0.06461 0.13256 0.00022 0.04535 10 R10 0.00097 0.00092 0.00002 0.05013 11 R11 0.00065 0.00236 0.00011 0.05678 12 R12 0.02124 -0.15371 0.00001 0.05861 13 R13 0.00173 -0.00446 -0.00008 0.06271 14 R14 0.00406 -0.00803 0.00020 0.06420 15 R15 0.00306 -0.00474 -0.00014 0.06833 16 R16 -0.43155 0.61653 0.00006 0.07702 17 R17 -0.15920 -0.02841 0.00018 0.07910 18 R18 -0.19227 -0.05290 -0.00014 0.08174 19 A1 -0.10672 0.07319 -0.00013 0.08377 20 A2 -0.15287 0.05572 -0.00027 0.08555 21 A3 0.17667 -0.01611 -0.00058 0.09871 22 A4 -0.05366 0.05067 0.00019 0.10176 23 A5 0.04606 -0.03353 -0.00021 0.13865 24 A6 0.00867 -0.00567 0.00002 0.14950 25 A7 -0.06351 0.07394 0.00010 0.15208 26 A8 0.06960 -0.03268 -0.00076 0.19028 27 A9 0.01782 -0.02939 -0.00049 0.19354 28 A10 -0.10310 -0.01517 -0.00017 0.20405 29 A11 0.00647 0.05243 -0.00018 0.26978 30 A12 -0.00570 0.00520 0.00019 0.31871 31 A13 -0.08697 0.10130 0.00005 0.36019 32 A14 -0.01662 0.07234 -0.00011 0.36354 33 A15 -0.03292 -0.01348 -0.00012 0.36774 34 A16 0.02890 -0.03750 -0.00001 0.36880 35 A17 0.03784 -0.03559 0.00011 0.36965 36 A18 0.00455 -0.00985 0.00001 0.37104 37 A19 -0.00061 0.02978 0.00013 0.37148 38 A20 0.00478 -0.02485 -0.00009 0.37374 39 A21 -0.00571 -0.00205 -0.00014 0.38764 40 A22 -0.02438 0.04518 0.00086 0.39432 41 A23 -0.02700 0.04344 0.00088 0.41130 42 A24 -0.01695 0.02265 0.00044 0.43554 43 A25 0.14645 -0.11114 0.000001000.00000 44 A26 -0.04339 -0.12568 0.000001000.00000 45 A27 0.07013 0.01232 0.000001000.00000 46 A28 -0.08827 0.03032 0.000001000.00000 47 A29 0.01264 0.03786 0.000001000.00000 48 A30 0.08212 -0.02993 0.000001000.00000 49 A31 0.07700 0.00691 0.000001000.00000 50 A32 0.00322 -0.03828 0.000001000.00000 51 A33 0.03668 -0.09397 0.000001000.00000 52 A34 0.04979 -0.12865 0.000001000.00000 53 A35 0.04873 0.00167 0.000001000.00000 54 D1 0.01965 0.14459 0.000001000.00000 55 D2 0.01373 0.11181 0.000001000.00000 56 D3 0.13831 -0.08371 0.000001000.00000 57 D4 0.13240 -0.11650 0.000001000.00000 58 D5 0.09405 -0.04674 0.000001000.00000 59 D6 0.23416 -0.06442 0.000001000.00000 60 D7 0.06999 0.04958 0.000001000.00000 61 D8 0.10755 -0.01959 0.000001000.00000 62 D9 0.24766 -0.03726 0.000001000.00000 63 D10 0.08348 0.07673 0.000001000.00000 64 D11 -0.00935 -0.00329 0.000001000.00000 65 D12 0.00167 -0.00476 0.000001000.00000 66 D13 -0.00147 0.00041 0.000001000.00000 67 D14 -0.00242 -0.01573 0.000001000.00000 68 D15 0.00859 -0.01720 0.000001000.00000 69 D16 0.00545 -0.01203 0.000001000.00000 70 D17 -0.01933 0.00003 0.000001000.00000 71 D18 -0.00831 -0.00144 0.000001000.00000 72 D19 -0.01146 0.00373 0.000001000.00000 73 D20 0.00608 0.03599 0.000001000.00000 74 D21 0.01192 0.02816 0.000001000.00000 75 D22 0.06816 -0.09804 0.000001000.00000 76 D23 0.07401 -0.10587 0.000001000.00000 77 D24 -0.07801 0.07342 0.000001000.00000 78 D25 -0.07216 0.06559 0.000001000.00000 79 D26 0.01282 -0.13186 0.000001000.00000 80 D27 -0.13381 0.10551 0.000001000.00000 81 D28 0.00910 -0.12864 0.000001000.00000 82 D29 -0.13753 0.10873 0.000001000.00000 83 D30 0.02027 -0.04715 0.000001000.00000 84 D31 0.01436 -0.07993 0.000001000.00000 85 D32 -0.02171 0.00705 0.000001000.00000 86 D33 -0.01669 0.01247 0.000001000.00000 87 D34 -0.01642 0.01826 0.000001000.00000 88 D35 -0.12072 0.02795 0.000001000.00000 89 D36 -0.11570 0.03337 0.000001000.00000 90 D37 -0.11543 0.03915 0.000001000.00000 91 D38 0.05911 -0.01542 0.000001000.00000 92 D39 0.06413 -0.01000 0.000001000.00000 93 D40 0.06440 -0.00421 0.000001000.00000 94 D41 0.22563 -0.00257 0.000001000.00000 95 D42 0.06145 0.11142 0.000001000.00000 96 D43 0.13092 0.00588 0.000001000.00000 97 D44 -0.03326 0.11987 0.000001000.00000 98 D45 -0.06022 0.06221 0.000001000.00000 99 D46 -0.06394 0.06543 0.000001000.00000 RFO step: Lambda0=4.010175051D-06 Lambda=-2.28601529D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273186 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61166 -0.00032 0.00000 0.00058 0.00058 2.61224 R2 2.03029 0.00010 0.00000 0.00012 0.00012 2.03041 R3 2.03002 0.00000 0.00000 -0.00042 -0.00041 2.02961 R4 2.60913 0.00099 0.00000 0.00097 0.00097 2.61010 R5 2.03415 -0.00013 0.00000 -0.00060 -0.00060 2.03355 R6 4.04554 -0.00059 0.00000 -0.00270 -0.00270 4.04283 R7 2.02948 0.00001 0.00000 0.00012 0.00012 2.02960 R8 2.02975 0.00016 0.00000 0.00042 0.00042 2.03016 R9 2.61031 0.00068 0.00000 0.00002 0.00002 2.61033 R10 2.03004 -0.00002 0.00000 0.00002 0.00002 2.03006 R11 2.02930 0.00012 0.00000 0.00030 0.00030 2.02960 R12 2.61071 -0.00046 0.00000 0.00087 0.00087 2.61157 R13 2.03438 -0.00015 0.00000 -0.00048 -0.00048 2.03390 R14 2.03028 -0.00012 0.00000 -0.00021 -0.00021 2.03007 R15 2.02924 0.00005 0.00000 0.00025 0.00025 2.02950 R16 4.05387 -0.00033 0.00000 -0.01216 -0.01216 4.04171 R17 4.00850 -0.00019 0.00000 -0.00006 -0.00006 4.00843 R18 4.02647 -0.00035 0.00000 -0.00198 -0.00199 4.02448 A1 2.07521 0.00002 0.00000 -0.00059 -0.00059 2.07462 A2 2.09102 -0.00004 0.00000 -0.00189 -0.00189 2.08913 A3 1.99828 0.00010 0.00000 0.00123 0.00122 1.99951 A4 2.12022 0.00028 0.00000 0.00153 0.00153 2.12175 A5 2.05163 -0.00008 0.00000 -0.00029 -0.00029 2.05134 A6 2.05251 -0.00017 0.00000 -0.00154 -0.00154 2.05097 A7 1.80464 -0.00010 0.00000 -0.00016 -0.00017 1.80447 A8 2.08931 0.00011 0.00000 -0.00074 -0.00074 2.08857 A9 2.07143 0.00002 0.00000 0.00194 0.00195 2.07337 A10 1.76927 -0.00016 0.00000 -0.00118 -0.00118 1.76808 A11 1.59429 0.00008 0.00000 0.00000 0.00000 1.59429 A12 2.00088 -0.00004 0.00000 -0.00045 -0.00045 2.00043 A13 1.80648 -0.00019 0.00000 -0.00124 -0.00124 1.80524 A14 1.59205 0.00010 0.00000 0.00013 0.00013 1.59218 A15 1.77000 -0.00013 0.00000 -0.00187 -0.00186 1.76814 A16 2.07474 -0.00001 0.00000 -0.00082 -0.00082 2.07392 A17 2.08618 0.00013 0.00000 0.00205 0.00205 2.08823 A18 2.00061 -0.00001 0.00000 0.00024 0.00024 2.00086 A19 2.12359 0.00034 0.00000 0.00035 0.00035 2.12393 A20 2.05044 -0.00010 0.00000 0.00020 0.00020 2.05064 A21 2.05034 -0.00022 0.00000 -0.00041 -0.00041 2.04993 A22 2.07472 -0.00002 0.00000 -0.00204 -0.00205 2.07268 A23 2.08835 0.00008 0.00000 0.00108 0.00108 2.08943 A24 2.00253 -0.00002 0.00000 -0.00061 -0.00061 2.00192 A25 1.80434 -0.00014 0.00000 0.00081 0.00080 1.80515 A26 1.59732 -0.00018 0.00000 -0.00006 -0.00006 1.59726 A27 1.76090 0.00018 0.00000 0.00188 0.00188 1.76278 A28 1.72890 0.00017 0.00000 0.00142 0.00142 1.73032 A29 2.57104 0.00034 0.00000 0.00228 0.00228 2.57331 A30 2.49270 0.00000 0.00000 0.00002 0.00002 2.49272 A31 0.87788 0.00012 0.00000 0.00054 0.00054 0.87843 A32 1.61562 -0.00012 0.00000 -0.00060 -0.00059 1.61502 A33 1.80326 -0.00002 0.00000 0.00145 0.00145 1.80471 A34 1.59436 0.00006 0.00000 0.00127 0.00127 1.59563 A35 1.76317 -0.00011 0.00000 0.00016 0.00016 1.76333 D1 -0.60702 0.00030 0.00000 -0.00053 -0.00053 -0.60755 D2 2.90506 0.00028 0.00000 0.00072 0.00072 2.90578 D3 3.06616 0.00012 0.00000 0.00169 0.00169 3.06785 D4 0.29505 0.00009 0.00000 0.00294 0.00294 0.29800 D5 -1.13941 -0.00002 0.00000 0.00383 0.00383 -1.13558 D6 -3.08843 0.00020 0.00000 0.00578 0.00578 -3.08265 D7 0.58990 0.00003 0.00000 0.00437 0.00438 0.59428 D8 1.63152 0.00003 0.00000 0.00283 0.00283 1.63436 D9 -0.31750 0.00025 0.00000 0.00478 0.00478 -0.31272 D10 -2.92235 0.00007 0.00000 0.00338 0.00338 -2.91897 D11 0.01511 -0.00002 0.00000 -0.00413 -0.00413 0.01098 D12 2.11161 -0.00003 0.00000 -0.00515 -0.00515 2.10647 D13 -2.15684 -0.00003 0.00000 -0.00509 -0.00509 -2.16193 D14 2.18944 -0.00001 0.00000 -0.00552 -0.00552 2.18392 D15 -1.99724 -0.00002 0.00000 -0.00654 -0.00654 -2.00377 D16 0.01750 -0.00002 0.00000 -0.00648 -0.00648 0.01102 D17 -2.07830 -0.00005 0.00000 -0.00613 -0.00613 -2.08443 D18 0.01821 -0.00006 0.00000 -0.00715 -0.00715 0.01106 D19 2.03295 -0.00006 0.00000 -0.00709 -0.00709 2.02586 D20 1.12263 0.00008 0.00000 0.00105 0.00105 1.12368 D21 -1.64802 0.00007 0.00000 0.00070 0.00071 -1.64731 D22 -0.60621 0.00008 0.00000 0.00190 0.00190 -0.60431 D23 2.90633 0.00007 0.00000 0.00156 0.00156 2.90789 D24 3.07236 -0.00015 0.00000 -0.00117 -0.00117 3.07120 D25 0.30171 -0.00016 0.00000 -0.00151 -0.00151 0.30020 D26 0.59638 -0.00010 0.00000 0.00230 0.00230 0.59868 D27 -3.07326 -0.00003 0.00000 -0.00113 -0.00113 -3.07439 D28 -2.91613 -0.00007 0.00000 0.00276 0.00276 -2.91337 D29 -0.30259 0.00001 0.00000 -0.00067 -0.00067 -0.30326 D30 1.12697 0.00001 0.00000 -0.00032 -0.00032 1.12665 D31 -1.64414 -0.00002 0.00000 0.00093 0.00093 -1.64321 D32 0.00969 -0.00002 0.00000 -0.00200 -0.00200 0.00769 D33 -2.08693 -0.00002 0.00000 -0.00048 -0.00048 -2.08741 D34 2.17983 0.00001 0.00000 -0.00017 -0.00016 2.17967 D35 2.10786 -0.00008 0.00000 -0.00250 -0.00250 2.10536 D36 0.01123 -0.00007 0.00000 -0.00097 -0.00097 0.01026 D37 -2.00518 -0.00005 0.00000 -0.00066 -0.00066 -2.00584 D38 -2.16287 0.00000 0.00000 -0.00103 -0.00103 -2.16389 D39 2.02369 0.00001 0.00000 0.00050 0.00049 2.02419 D40 0.00728 0.00004 0.00000 0.00081 0.00081 0.00809 D41 2.93574 0.00029 0.00000 0.00541 0.00541 2.94115 D42 0.33089 0.00011 0.00000 0.00401 0.00401 0.33490 D43 -3.02735 0.00015 0.00000 0.00471 0.00471 -3.02264 D44 0.65098 -0.00003 0.00000 0.00331 0.00331 0.65429 D45 -1.13327 -0.00015 0.00000 0.00060 0.00060 -1.13267 D46 1.63740 -0.00011 0.00000 0.00106 0.00106 1.63847 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.009980 0.001800 NO RMS Displacement 0.002732 0.001200 NO Predicted change in Energy=-9.431295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789940 0.203521 0.222831 2 6 0 -1.288454 -0.197532 1.446973 3 6 0 -0.723778 0.704325 2.327608 4 6 0 1.016025 1.389015 1.287793 5 6 0 0.964530 0.703207 0.089847 6 6 0 -0.057788 0.903744 -0.818193 7 1 0 -2.260769 1.166201 0.145357 8 1 0 -1.025940 -1.234847 1.561318 9 1 0 1.515501 -0.218805 0.021080 10 1 0 -0.479367 1.887285 -0.912891 11 1 0 -0.100592 0.309179 -1.711533 12 1 0 -2.160462 -0.531520 -0.467063 13 1 0 -0.294550 0.352007 3.246927 14 1 0 -1.120601 1.701666 2.372308 15 1 0 0.663959 2.403453 1.319434 16 1 0 1.789011 1.160949 1.997715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382337 0.000000 3 C 2.411969 1.381204 0.000000 4 C 3.226915 2.802337 2.139376 0.000000 5 C 2.802584 2.780118 2.803205 1.381325 0.000000 6 C 2.138783 2.803270 3.221704 2.413242 1.381986 7 H 1.074447 2.121171 2.708855 3.477382 3.258834 8 H 2.108115 1.076109 2.106867 3.336029 3.143764 9 H 3.338414 3.145757 3.344639 2.106923 1.076293 10 H 2.417132 3.251160 3.458319 2.706932 2.119520 11 H 2.570374 3.412320 4.105991 3.377697 2.129486 12 H 1.074023 2.129666 3.376620 4.105854 3.405917 13 H 3.376892 2.128303 1.074016 2.575112 3.416984 14 H 2.704201 2.119286 1.074316 2.416421 3.248740 15 H 3.473307 3.254736 2.414387 1.074261 2.119685 16 H 4.108014 3.408751 2.575159 1.074017 2.128206 6 7 8 9 10 6 C 0.000000 7 H 2.418768 0.000000 8 H 3.342599 3.048735 0.000000 9 H 2.107068 4.024166 3.140637 0.000000 10 H 1.074267 2.193911 4.020966 3.047527 0.000000 11 H 1.073963 2.974709 3.735217 2.427442 1.808790 12 H 2.569925 1.807589 2.428196 3.721395 2.979172 13 H 4.109218 3.761472 2.427821 3.742753 4.437941 14 H 3.456233 2.558519 3.047913 4.020636 3.352337 15 H 2.709150 3.385747 4.018893 3.047472 2.560644 16 H 3.377301 4.453312 3.722127 2.426029 3.760949 11 12 13 14 15 11 H 0.000000 12 H 2.549225 0.000000 13 H 4.962437 4.249231 0.000000 14 H 4.433643 3.759050 1.808009 0.000000 15 H 3.762616 4.447808 2.973618 2.187625 0.000000 16 H 4.249075 4.953577 2.560497 2.983041 1.808211 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 -1.076324 1.201715 0.174023 2 6 0 -1.389723 -0.008787 -0.415316 3 6 0 -1.062941 -1.210202 0.182631 4 6 0 1.076402 -1.202189 0.173850 5 6 0 1.390344 0.008016 -0.413435 6 6 0 1.062422 1.210997 0.182541 7 1 0 -1.109365 1.281199 1.245016 8 1 0 -1.568139 -0.014006 -1.476519 9 1 0 1.572380 0.013142 -1.474210 10 1 0 1.084526 1.279719 1.254380 11 1 0 1.265970 2.132250 -0.330545 12 1 0 -1.283149 2.117151 -0.348207 13 1 0 -1.272104 -2.132015 -0.327294 14 1 0 -1.083533 -1.277171 1.254660 15 1 0 1.104067 -1.280833 1.244871 16 1 0 1.288265 -2.116730 -0.347917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352568 3.7587460 2.3803528 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8263743120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602792255 A.U. after 10 cycles Convg = 0.5869D-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 0.000281938 -0.000143015 -0.000015276 2 6 -0.000477828 0.000549489 -0.000502942 3 6 -0.000495416 -0.000181222 0.000462325 4 6 0.000145391 0.000330267 -0.000169401 5 6 0.000029980 -0.000024619 -0.000430895 6 6 -0.000012753 0.000084400 0.000518016 7 1 0.000299545 -0.000005940 0.000076885 8 1 0.000084404 -0.000119436 -0.000046061 9 1 -0.000093097 -0.000129700 0.000103277 10 1 -0.000034507 -0.000002791 -0.000120746 11 1 0.000116417 0.000002525 0.000062353 12 1 -0.000047964 -0.000153132 0.000241825 13 1 0.000391682 -0.000012912 -0.000215656 14 1 -0.000070703 -0.000068195 0.000022818 15 1 -0.000017222 -0.000021045 0.000014057 16 1 -0.000099868 -0.000104675 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549489 RMS 0.000228311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000337774 RMS 0.000085878 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.06700 0.00093 0.00880 0.01622 0.01887 Eigenvalues --- 0.02389 0.02651 0.03931 0.04454 0.05023 Eigenvalues --- 0.05604 0.05861 0.06272 0.06382 0.06945 Eigenvalues --- 0.07722 0.07860 0.08214 0.08352 0.08433 Eigenvalues --- 0.09461 0.10125 0.13787 0.14954 0.15207 Eigenvalues --- 0.19014 0.19281 0.20352 0.26989 0.31875 Eigenvalues --- 0.36021 0.36356 0.36774 0.36880 0.36969 Eigenvalues --- 0.37104 0.37153 0.37351 0.38779 0.39280 Eigenvalues --- 0.40824 0.435851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D1 D26 1 0.62451 -0.46896 -0.15134 0.14620 -0.13631 R9 D28 R1 A34 R4 1 0.13308 -0.13103 -0.13072 -0.13047 0.12901 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00514 -0.13072 -0.00009 -0.06700 2 R2 -0.04888 0.00648 -0.00022 0.00093 3 R3 -0.02664 0.00328 0.00017 0.00880 4 R4 -0.05269 0.12901 -0.00008 0.01622 5 R5 0.00133 -0.01044 -0.00001 0.01887 6 R6 0.44932 -0.46896 -0.00004 0.02389 7 R7 0.00123 0.00027 -0.00013 0.02651 8 R8 0.00209 0.00241 0.00015 0.03931 9 R9 -0.06442 0.13308 -0.00007 0.04454 10 R10 0.00097 0.00114 -0.00005 0.05023 11 R11 0.00065 0.00272 0.00017 0.05604 12 R12 0.02126 -0.15134 0.00006 0.05861 13 R13 0.00173 -0.00469 0.00008 0.06272 14 R14 0.00407 -0.00813 0.00006 0.06382 15 R15 0.00307 -0.00420 0.00011 0.06945 16 R16 -0.43120 0.62451 -0.00006 0.07722 17 R17 -0.15975 -0.02843 0.00012 0.07860 18 R18 -0.19303 -0.04826 0.00007 0.08214 19 A1 -0.10720 0.07198 -0.00008 0.08352 20 A2 -0.15350 0.05815 0.00015 0.08433 21 A3 0.17710 -0.01586 -0.00026 0.09461 22 A4 -0.05341 0.04593 0.00005 0.10125 23 A5 0.04589 -0.02902 -0.00026 0.13787 24 A6 0.00865 -0.00413 -0.00002 0.14954 25 A7 -0.06393 0.07318 -0.00001 0.15207 26 A8 0.06938 -0.03123 -0.00008 0.19014 27 A9 0.01773 -0.03072 -0.00008 0.19281 28 A10 -0.10301 -0.01156 -0.00021 0.20352 29 A11 0.00701 0.05096 0.00014 0.26989 30 A12 -0.00575 0.00437 0.00003 0.31875 31 A13 -0.08718 0.10036 -0.00006 0.36021 32 A14 -0.01636 0.07131 0.00002 0.36356 33 A15 -0.03278 -0.01060 0.00001 0.36774 34 A16 0.02873 -0.03708 -0.00001 0.36880 35 A17 0.03760 -0.03530 -0.00005 0.36969 36 A18 0.00447 -0.01055 -0.00001 0.37104 37 A19 -0.00078 0.03204 -0.00005 0.37153 38 A20 0.00494 -0.02564 -0.00017 0.37351 39 A21 -0.00560 -0.00277 0.00023 0.38779 40 A22 -0.02470 0.04631 0.00014 0.39280 41 A23 -0.02705 0.04474 0.00029 0.40824 42 A24 -0.01705 0.02316 -0.00027 0.43585 43 A25 0.14602 -0.11043 0.000001000.00000 44 A26 -0.04272 -0.12391 0.000001000.00000 45 A27 0.07062 0.00789 0.000001000.00000 46 A28 -0.08825 0.02511 0.000001000.00000 47 A29 0.01300 0.03212 0.000001000.00000 48 A30 0.08214 -0.02566 0.000001000.00000 49 A31 0.07728 0.00646 0.000001000.00000 50 A32 0.00304 -0.03334 0.000001000.00000 51 A33 0.03646 -0.09685 0.000001000.00000 52 A34 0.05012 -0.13047 0.000001000.00000 53 A35 0.04871 0.00189 0.000001000.00000 54 D1 0.02001 0.14620 0.000001000.00000 55 D2 0.01390 0.10912 0.000001000.00000 56 D3 0.13844 -0.08347 0.000001000.00000 57 D4 0.13234 -0.12055 0.000001000.00000 58 D5 0.09322 -0.05314 0.000001000.00000 59 D6 0.23351 -0.07540 0.000001000.00000 60 D7 0.06935 0.04080 0.000001000.00000 61 D8 0.10690 -0.02112 0.000001000.00000 62 D9 0.24718 -0.04338 0.000001000.00000 63 D10 0.08302 0.07282 0.000001000.00000 64 D11 -0.00931 0.00395 0.000001000.00000 65 D12 0.00167 0.00226 0.000001000.00000 66 D13 -0.00142 0.00668 0.000001000.00000 67 D14 -0.00249 -0.00578 0.000001000.00000 68 D15 0.00849 -0.00746 0.000001000.00000 69 D16 0.00540 -0.00304 0.000001000.00000 70 D17 -0.01925 0.00916 0.000001000.00000 71 D18 -0.00827 0.00747 0.000001000.00000 72 D19 -0.01136 0.01190 0.000001000.00000 73 D20 0.00657 0.03492 0.000001000.00000 74 D21 0.01209 0.02500 0.000001000.00000 75 D22 0.06844 -0.09732 0.000001000.00000 76 D23 0.07396 -0.10723 0.000001000.00000 77 D24 -0.07779 0.07559 0.000001000.00000 78 D25 -0.07227 0.06567 0.000001000.00000 79 D26 0.01226 -0.13631 0.000001000.00000 80 D27 -0.13429 0.10547 0.000001000.00000 81 D28 0.00887 -0.13103 0.000001000.00000 82 D29 -0.13768 0.11076 0.000001000.00000 83 D30 0.02085 -0.04327 0.000001000.00000 84 D31 0.01475 -0.08035 0.000001000.00000 85 D32 -0.02178 0.00624 0.000001000.00000 86 D33 -0.01664 0.01192 0.000001000.00000 87 D34 -0.01644 0.01766 0.000001000.00000 88 D35 -0.12118 0.02639 0.000001000.00000 89 D36 -0.11605 0.03207 0.000001000.00000 90 D37 -0.11585 0.03781 0.000001000.00000 91 D38 0.05937 -0.01714 0.000001000.00000 92 D39 0.06450 -0.01146 0.000001000.00000 93 D40 0.06470 -0.00572 0.000001000.00000 94 D41 0.22504 -0.01287 0.000001000.00000 95 D42 0.06088 0.10333 0.000001000.00000 96 D43 0.12950 -0.00567 0.000001000.00000 97 D44 -0.03466 0.11053 0.000001000.00000 98 D45 -0.06078 0.06090 0.000001000.00000 99 D46 -0.06417 0.06619 0.000001000.00000 RFO step: Lambda0=1.346111716D-07 Lambda=-5.83201281D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02520761 RMS(Int)= 0.00031158 Iteration 2 RMS(Cart)= 0.00037152 RMS(Int)= 0.00008947 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61224 -0.00023 0.00000 -0.00314 -0.00316 2.60907 R2 2.03041 0.00002 0.00000 -0.00023 -0.00021 2.03020 R3 2.02961 0.00008 0.00000 0.00062 0.00066 2.03027 R4 2.61010 -0.00004 0.00000 -0.00066 -0.00068 2.60941 R5 2.03355 0.00013 0.00000 0.00235 0.00235 2.03591 R6 4.04283 0.00016 0.00000 -0.00204 -0.00208 4.04076 R7 2.02960 -0.00002 0.00000 -0.00005 -0.00005 2.02954 R8 2.03016 -0.00004 0.00000 -0.00075 -0.00075 2.02941 R9 2.61033 0.00001 0.00000 -0.00177 -0.00176 2.60857 R10 2.03006 -0.00001 0.00000 0.00019 0.00019 2.03025 R11 2.02960 -0.00005 0.00000 -0.00104 -0.00104 2.02856 R12 2.61157 -0.00034 0.00000 -0.00236 -0.00235 2.60922 R13 2.03390 0.00006 0.00000 0.00116 0.00116 2.03506 R14 2.03007 0.00002 0.00000 0.00037 0.00037 2.03044 R15 2.02950 -0.00006 0.00000 -0.00083 -0.00083 2.02867 R16 4.04171 -0.00008 0.00000 0.00176 0.00179 4.04350 R17 4.00843 -0.00018 0.00000 -0.00089 -0.00089 4.00754 R18 4.02448 -0.00020 0.00000 -0.00472 -0.00472 4.01977 A1 2.07462 0.00001 0.00000 0.00182 0.00183 2.07645 A2 2.08913 -0.00006 0.00000 -0.00211 -0.00211 2.08702 A3 1.99951 0.00004 0.00000 0.00028 0.00028 1.99979 A4 2.12175 0.00008 0.00000 0.00349 0.00336 2.12511 A5 2.05134 -0.00006 0.00000 -0.00497 -0.00494 2.04640 A6 2.05097 -0.00002 0.00000 -0.00421 -0.00426 2.04671 A7 1.80447 -0.00007 0.00000 0.00430 0.00389 1.80836 A8 2.08857 0.00009 0.00000 -0.00770 -0.00761 2.08095 A9 2.07337 -0.00005 0.00000 0.00480 0.00478 2.07815 A10 1.76808 -0.00011 0.00000 -0.00242 -0.00223 1.76585 A11 1.59429 0.00005 0.00000 0.00294 0.00306 1.59736 A12 2.00043 0.00002 0.00000 0.00083 0.00079 2.00122 A13 1.80524 -0.00002 0.00000 -0.00076 -0.00114 1.80410 A14 1.59218 0.00003 0.00000 0.01272 0.01282 1.60500 A15 1.76814 -0.00008 0.00000 -0.01020 -0.01001 1.75812 A16 2.07392 0.00005 0.00000 -0.00293 -0.00290 2.07102 A17 2.08823 -0.00003 0.00000 0.00116 0.00117 2.08940 A18 2.00086 0.00002 0.00000 0.00113 0.00114 2.00200 A19 2.12393 -0.00005 0.00000 -0.00936 -0.00948 2.11446 A20 2.05064 0.00000 0.00000 0.00196 0.00196 2.05261 A21 2.04993 0.00003 0.00000 0.00341 0.00341 2.05335 A22 2.07268 0.00008 0.00000 0.00350 0.00351 2.07619 A23 2.08943 -0.00011 0.00000 -0.00596 -0.00593 2.08350 A24 2.00192 -0.00001 0.00000 -0.00074 -0.00076 2.00117 A25 1.80515 -0.00002 0.00000 -0.00057 -0.00077 1.80438 A26 1.59726 -0.00007 0.00000 0.00081 0.00082 1.59808 A27 1.76278 0.00011 0.00000 0.00010 0.00026 1.76303 A28 1.73032 0.00003 0.00000 0.00215 0.00205 1.73237 A29 2.57331 0.00014 0.00000 0.00515 0.00501 2.57833 A30 2.49272 -0.00002 0.00000 -0.00143 -0.00162 2.49109 A31 0.87843 0.00008 0.00000 0.00083 0.00085 0.87927 A32 1.61502 -0.00010 0.00000 -0.00329 -0.00314 1.61189 A33 1.80471 0.00007 0.00000 0.00274 0.00251 1.80722 A34 1.59563 0.00003 0.00000 0.00181 0.00183 1.59746 A35 1.76333 -0.00001 0.00000 0.00220 0.00234 1.76567 D1 -0.60755 0.00010 0.00000 0.00734 0.00731 -0.60024 D2 2.90578 0.00013 0.00000 0.02549 0.02551 2.93129 D3 3.06785 0.00011 0.00000 0.00728 0.00720 3.07505 D4 0.29800 0.00014 0.00000 0.02542 0.02540 0.32340 D5 -1.13558 0.00005 0.00000 0.02908 0.02912 -1.10646 D6 -3.08265 0.00019 0.00000 0.03276 0.03282 -3.04983 D7 0.59428 0.00005 0.00000 0.03671 0.03669 0.63097 D8 1.63436 0.00001 0.00000 0.01078 0.01077 1.64513 D9 -0.31272 0.00016 0.00000 0.01447 0.01447 -0.29824 D10 -2.91897 0.00002 0.00000 0.01841 0.01835 -2.90062 D11 0.01098 -0.00009 0.00000 -0.04990 -0.04993 -0.03896 D12 2.10647 -0.00003 0.00000 -0.04941 -0.04941 2.05705 D13 -2.16193 0.00000 0.00000 -0.04651 -0.04654 -2.20847 D14 2.18392 -0.00006 0.00000 -0.05770 -0.05772 2.12620 D15 -2.00377 0.00000 0.00000 -0.05721 -0.05720 -2.06098 D16 0.01102 0.00002 0.00000 -0.05431 -0.05433 -0.04331 D17 -2.08443 -0.00004 0.00000 -0.05645 -0.05647 -2.14089 D18 0.01106 0.00002 0.00000 -0.05596 -0.05595 -0.04489 D19 2.02586 0.00004 0.00000 -0.05307 -0.05308 1.97278 D20 1.12368 0.00004 0.00000 0.02738 0.02727 1.15095 D21 -1.64731 0.00010 0.00000 0.03867 0.03864 -1.60867 D22 -0.60431 0.00000 0.00000 0.01369 0.01369 -0.59062 D23 2.90789 0.00006 0.00000 0.02498 0.02506 2.93294 D24 3.07120 -0.00010 0.00000 0.01467 0.01456 3.08575 D25 0.30020 -0.00004 0.00000 0.02597 0.02592 0.32612 D26 0.59868 0.00006 0.00000 0.01577 0.01580 0.61448 D27 -3.07439 -0.00003 0.00000 0.00901 0.00911 -3.06528 D28 -2.91337 -0.00001 0.00000 0.00419 0.00414 -2.90923 D29 -0.30326 -0.00009 0.00000 -0.00257 -0.00255 -0.30581 D30 1.12665 0.00001 0.00000 0.00856 0.00843 1.13508 D31 -1.64321 0.00004 0.00000 0.02671 0.02663 -1.61658 D32 0.00769 0.00005 0.00000 -0.03002 -0.03001 -0.02232 D33 -2.08741 -0.00005 0.00000 -0.03465 -0.03463 -2.12205 D34 2.17967 -0.00005 0.00000 -0.03457 -0.03456 2.14511 D35 2.10536 0.00004 0.00000 -0.02798 -0.02800 2.07737 D36 0.01026 -0.00007 0.00000 -0.03261 -0.03262 -0.02236 D37 -2.00584 -0.00006 0.00000 -0.03253 -0.03254 -2.03839 D38 -2.16389 0.00008 0.00000 -0.02750 -0.02749 -2.19138 D39 2.02419 -0.00003 0.00000 -0.03213 -0.03211 1.99208 D40 0.00809 -0.00003 0.00000 -0.03205 -0.03204 -0.02395 D41 2.94115 0.00021 0.00000 0.03571 0.03576 2.97691 D42 0.33490 0.00007 0.00000 0.03966 0.03963 0.37453 D43 -3.02264 0.00012 0.00000 0.02749 0.02754 -2.99510 D44 0.65429 -0.00002 0.00000 0.03144 0.03141 0.68570 D45 -1.13267 -0.00005 0.00000 0.01084 0.01095 -1.12172 D46 1.63847 -0.00011 0.00000 -0.00074 -0.00071 1.63775 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.084647 0.001800 NO RMS Displacement 0.025195 0.001200 NO Predicted change in Energy=-3.028393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793220 0.221976 0.225466 2 6 0 -1.295344 -0.195092 1.443827 3 6 0 -0.715477 0.688146 2.332854 4 6 0 1.001651 1.406729 1.280551 5 6 0 0.967625 0.701044 0.094658 6 6 0 -0.049600 0.889637 -0.819743 7 1 0 -2.244816 1.194094 0.153077 8 1 0 -1.032251 -1.235468 1.539185 9 1 0 1.514946 -0.225297 0.049323 10 1 0 -0.464040 1.873473 -0.941290 11 1 0 -0.087068 0.275990 -1.699795 12 1 0 -2.181331 -0.503639 -0.465276 13 1 0 -0.265389 0.308492 3.231036 14 1 0 -1.115024 1.681408 2.417101 15 1 0 0.631616 2.415302 1.290801 16 1 0 1.774506 1.205055 1.997735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380663 0.000000 3 C 2.412452 1.380842 0.000000 4 C 3.213743 2.805116 2.138278 0.000000 5 C 2.805153 2.782866 2.800450 1.380395 0.000000 6 C 2.139730 2.802189 3.228445 2.404942 1.380740 7 H 1.074334 2.120701 2.710403 3.443248 3.250583 8 H 2.104536 1.077355 2.104887 3.344377 3.136278 9 H 3.342909 3.137400 3.320193 2.107820 1.076905 10 H 2.419810 3.264783 3.491165 2.702346 2.120717 11 H 2.573034 3.400618 4.102076 3.368433 2.124408 12 H 1.074370 2.127169 3.376182 4.102290 3.417705 13 H 3.372715 2.123328 1.073987 2.572141 3.392829 14 H 2.719036 2.121563 1.073920 2.418162 3.269905 15 H 3.438815 3.248192 2.425613 1.074360 2.117153 16 H 4.103175 3.419240 2.565057 1.073467 2.127624 6 7 8 9 10 6 C 0.000000 7 H 2.420340 0.000000 8 H 3.323584 3.048669 0.000000 9 H 2.108591 4.020105 3.119029 0.000000 10 H 1.074461 2.197808 4.017603 3.050005 0.000000 11 H 1.073526 2.988633 3.697143 2.424283 1.808145 12 H 2.571214 1.807951 2.423596 3.742291 2.970915 13 H 4.097939 3.765137 2.415420 3.684810 4.460598 14 H 3.498455 2.576763 3.047254 4.019781 3.426290 15 H 2.691859 3.325601 4.019735 3.048656 2.544852 16 H 3.371206 4.422423 3.747573 2.430965 3.754429 11 12 13 14 15 11 H 0.000000 12 H 2.552997 0.000000 13 H 4.934161 4.241829 0.000000 14 H 4.469980 3.770880 1.808112 0.000000 15 H 3.746575 4.417770 3.001296 2.204065 0.000000 16 H 4.242681 4.963335 2.546768 2.958406 1.808494 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 -1.051048 1.217167 0.192248 2 6 0 -1.392835 0.022864 -0.410289 3 6 0 -1.086411 -1.194863 0.164142 4 6 0 1.051575 -1.213290 0.194242 5 6 0 1.389635 -0.023404 -0.418438 6 6 0 1.088351 1.191193 0.165022 7 1 0 -1.065924 1.282038 1.264518 8 1 0 -1.563033 0.037957 -1.474008 9 1 0 1.555027 -0.039341 -1.482447 10 1 0 1.131683 1.279321 1.234986 11 1 0 1.300492 2.098535 -0.368067 12 1 0 -1.251549 2.143164 -0.314308 13 1 0 -1.294748 -2.097960 -0.378501 14 1 0 -1.130830 -1.293710 1.232580 15 1 0 1.072772 -1.264646 1.267165 16 1 0 1.250510 -2.143360 -0.303479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450598 3.7566900 2.3833569 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9252718711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602718145 A.U. after 12 cycles Convg = 0.3866D-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 -0.001201791 -0.000304329 -0.000777404 2 6 0.001592746 -0.001147494 -0.001359320 3 6 0.000495229 0.000499346 0.001309955 4 6 0.000974129 -0.000003308 0.001327877 5 6 -0.001176183 -0.000216551 0.000585756 6 6 -0.000127047 -0.000673307 -0.001659761 7 1 0.000057108 0.000084520 0.000208518 8 1 -0.000604226 0.000468210 0.000119041 9 1 0.000086270 0.000683223 -0.000246822 10 1 -0.000084466 -0.000232826 0.000361941 11 1 -0.000424120 -0.000068502 -0.000512011 12 1 0.000298694 0.000212494 -0.000001655 13 1 -0.000107423 0.000407617 0.000351255 14 1 0.000186018 0.000402824 -0.000394743 15 1 -0.000095033 -0.000017928 0.000236597 16 1 0.000130092 -0.000093988 0.000450778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659761 RMS 0.000656254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001844186 RMS 0.000395105 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.06668 0.00269 0.00899 0.01513 0.01884 Eigenvalues --- 0.02339 0.02559 0.03915 0.04469 0.05024 Eigenvalues --- 0.05598 0.05851 0.06257 0.06390 0.06950 Eigenvalues --- 0.07743 0.07793 0.08226 0.08343 0.08394 Eigenvalues --- 0.09394 0.10121 0.13767 0.14878 0.15181 Eigenvalues --- 0.19076 0.19232 0.20286 0.26959 0.31873 Eigenvalues --- 0.36022 0.36356 0.36775 0.36879 0.36970 Eigenvalues --- 0.37104 0.37153 0.37347 0.38769 0.39253 Eigenvalues --- 0.40776 0.436161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D1 R9 1 0.62016 -0.47173 -0.14608 0.14481 0.13519 A34 D26 R4 R1 D28 1 -0.13280 -0.13243 0.13036 -0.12823 -0.12657 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00490 -0.12823 0.00044 -0.06668 2 R2 -0.04932 0.00657 0.00043 0.00269 3 R3 -0.02668 0.00282 -0.00031 0.00899 4 R4 -0.05255 0.13036 0.00039 0.01513 5 R5 0.00130 -0.01106 -0.00004 0.01884 6 R6 0.45026 -0.47173 -0.00057 0.02339 7 R7 0.00121 0.00042 -0.00003 0.02559 8 R8 0.00208 0.00250 0.00010 0.03915 9 R9 -0.06336 0.13519 0.00000 0.04469 10 R10 0.00096 0.00105 0.00005 0.05024 11 R11 0.00065 0.00345 -0.00039 0.05598 12 R12 0.02129 -0.14608 -0.00021 0.05851 13 R13 0.00171 -0.00556 -0.00007 0.06257 14 R14 0.00408 -0.00835 0.00013 0.06390 15 R15 0.00311 -0.00303 -0.00082 0.06950 16 R16 -0.43014 0.62016 0.00054 0.07743 17 R17 -0.16123 -0.02718 0.00003 0.07793 18 R18 -0.19528 -0.04424 -0.00042 0.08226 19 A1 -0.10816 0.07123 -0.00050 0.08343 20 A2 -0.15502 0.05989 -0.00054 0.08394 21 A3 0.17944 -0.01648 -0.00003 0.09394 22 A4 -0.05163 0.04797 -0.00001 0.10121 23 A5 0.04471 -0.03110 0.00003 0.13767 24 A6 0.00830 -0.00303 0.00003 0.14878 25 A7 -0.06558 0.07387 0.00033 0.15181 26 A8 0.06908 -0.03086 0.00133 0.19076 27 A9 0.01819 -0.03168 -0.00065 0.19232 28 A10 -0.10288 -0.00954 0.00110 0.20286 29 A11 0.00827 0.05009 0.00024 0.26959 30 A12 -0.00527 0.00336 0.00030 0.31873 31 A13 -0.08816 0.09959 0.00044 0.36022 32 A14 -0.01581 0.07065 -0.00024 0.36356 33 A15 -0.03237 -0.00937 -0.00033 0.36775 34 A16 0.02901 -0.03790 -0.00001 0.36879 35 A17 0.03717 -0.03405 0.00042 0.36970 36 A18 0.00479 -0.01109 0.00000 0.37104 37 A19 -0.00275 0.03854 0.00033 0.37153 38 A20 0.00639 -0.02879 -0.00094 0.37347 39 A21 -0.00481 -0.00547 -0.00090 0.38769 40 A22 -0.02610 0.04756 0.00140 0.39253 41 A23 -0.02628 0.04524 -0.00003 0.40776 42 A24 -0.01732 0.02331 0.00216 0.43616 43 A25 0.14501 -0.11087 0.000001000.00000 44 A26 -0.04171 -0.12065 0.000001000.00000 45 A27 0.07123 0.00448 0.000001000.00000 46 A28 -0.08727 0.02788 0.000001000.00000 47 A29 0.01494 0.03343 0.000001000.00000 48 A30 0.08183 -0.03011 0.000001000.00000 49 A31 0.07840 0.00558 0.000001000.00000 50 A32 0.00284 -0.03602 0.000001000.00000 51 A33 0.03506 -0.09631 0.000001000.00000 52 A34 0.05162 -0.13280 0.000001000.00000 53 A35 0.04873 0.00297 0.000001000.00000 54 D1 0.02124 0.14481 0.000001000.00000 55 D2 0.01444 0.10656 0.000001000.00000 56 D3 0.13928 -0.08538 0.000001000.00000 57 D4 0.13248 -0.12363 0.000001000.00000 58 D5 0.09058 -0.04764 0.000001000.00000 59 D6 0.23088 -0.07239 0.000001000.00000 60 D7 0.06698 0.04604 0.000001000.00000 61 D8 0.10509 -0.01533 0.000001000.00000 62 D9 0.24539 -0.04008 0.000001000.00000 63 D10 0.08149 0.07836 0.000001000.00000 64 D11 -0.00794 -0.00422 0.000001000.00000 65 D12 0.00203 -0.00529 0.000001000.00000 66 D13 -0.00081 -0.00186 0.000001000.00000 67 D14 -0.00180 -0.01267 0.000001000.00000 68 D15 0.00817 -0.01374 0.000001000.00000 69 D16 0.00533 -0.01031 0.000001000.00000 70 D17 -0.01802 0.00121 0.000001000.00000 71 D18 -0.00805 0.00013 0.000001000.00000 72 D19 -0.01089 0.00356 0.000001000.00000 73 D20 0.00747 0.03620 0.000001000.00000 74 D21 0.01183 0.02545 0.000001000.00000 75 D22 0.06904 -0.09434 0.000001000.00000 76 D23 0.07340 -0.10510 0.000001000.00000 77 D24 -0.07710 0.07832 0.000001000.00000 78 D25 -0.07273 0.06757 0.000001000.00000 79 D26 0.01000 -0.13243 0.000001000.00000 80 D27 -0.13628 0.10960 0.000001000.00000 81 D28 0.00799 -0.12657 0.000001000.00000 82 D29 -0.13830 0.11546 0.000001000.00000 83 D30 0.02267 -0.04171 0.000001000.00000 84 D31 0.01587 -0.07995 0.000001000.00000 85 D32 -0.02292 0.00044 0.000001000.00000 86 D33 -0.01693 0.00650 0.000001000.00000 87 D34 -0.01712 0.01293 0.000001000.00000 88 D35 -0.12303 0.02057 0.000001000.00000 89 D36 -0.11705 0.02664 0.000001000.00000 90 D37 -0.11724 0.03307 0.000001000.00000 91 D38 0.06031 -0.02335 0.000001000.00000 92 D39 0.06630 -0.01729 0.000001000.00000 93 D40 0.06611 -0.01086 0.000001000.00000 94 D41 0.22287 -0.01040 0.000001000.00000 95 D42 0.05897 0.10804 0.000001000.00000 96 D43 0.12444 -0.00049 0.000001000.00000 97 D44 -0.03946 0.11795 0.000001000.00000 98 D45 -0.06379 0.06767 0.000001000.00000 99 D46 -0.06580 0.07354 0.000001000.00000 RFO step: Lambda0=2.850735752D-06 Lambda=-1.64453882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01766301 RMS(Int)= 0.00015279 Iteration 2 RMS(Cart)= 0.00018311 RMS(Int)= 0.00004530 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60907 0.00048 0.00000 0.00232 0.00231 2.61138 R2 2.03020 -0.00005 0.00000 0.00008 0.00008 2.03028 R3 2.03027 -0.00044 0.00000 -0.00079 -0.00077 2.02950 R4 2.60941 0.00184 0.00000 0.00136 0.00135 2.61076 R5 2.03591 -0.00059 0.00000 -0.00192 -0.00192 2.03399 R6 4.04076 -0.00067 0.00000 0.00094 0.00092 4.04168 R7 2.02954 0.00010 0.00000 0.00005 0.00005 2.02960 R8 2.02941 0.00027 0.00000 0.00063 0.00063 2.03004 R9 2.60857 0.00145 0.00000 0.00195 0.00196 2.61053 R10 2.03025 0.00002 0.00000 -0.00016 -0.00016 2.03009 R11 2.02856 0.00041 0.00000 0.00092 0.00092 2.02948 R12 2.60922 0.00132 0.00000 0.00224 0.00224 2.61146 R13 2.03506 -0.00053 0.00000 -0.00112 -0.00112 2.03393 R14 2.03044 -0.00022 0.00000 -0.00038 -0.00038 2.03006 R15 2.02867 0.00047 0.00000 0.00083 0.00083 2.02950 R16 4.04350 -0.00038 0.00000 -0.00339 -0.00337 4.04013 R17 4.00754 0.00018 0.00000 -0.00017 -0.00017 4.00737 R18 4.01977 0.00019 0.00000 0.00330 0.00331 4.02307 A1 2.07645 -0.00018 0.00000 -0.00200 -0.00199 2.07446 A2 2.08702 0.00010 0.00000 0.00163 0.00163 2.08865 A3 1.99979 0.00019 0.00000 0.00083 0.00083 2.00062 A4 2.12511 0.00051 0.00000 -0.00152 -0.00159 2.12352 A5 2.04640 -0.00014 0.00000 0.00353 0.00354 2.04994 A6 2.04671 -0.00025 0.00000 0.00293 0.00290 2.04960 A7 1.80836 -0.00011 0.00000 -0.00298 -0.00319 1.80517 A8 2.08095 0.00008 0.00000 0.00603 0.00608 2.08703 A9 2.07815 0.00012 0.00000 -0.00321 -0.00323 2.07493 A10 1.76585 0.00000 0.00000 -0.00008 0.00001 1.76587 A11 1.59736 -0.00008 0.00000 -0.00236 -0.00229 1.59507 A12 2.00122 -0.00011 0.00000 -0.00030 -0.00032 2.00090 A13 1.80410 -0.00035 0.00000 0.00007 -0.00011 1.80399 A14 1.60500 -0.00015 0.00000 -0.00934 -0.00929 1.59571 A15 1.75812 0.00011 0.00000 0.00602 0.00611 1.76423 A16 2.07102 -0.00014 0.00000 0.00222 0.00224 2.07326 A17 2.08940 0.00041 0.00000 -0.00016 -0.00016 2.08924 A18 2.00200 -0.00009 0.00000 -0.00058 -0.00058 2.00142 A19 2.11446 0.00113 0.00000 0.00846 0.00840 2.12286 A20 2.05261 -0.00044 0.00000 -0.00208 -0.00208 2.05053 A21 2.05335 -0.00056 0.00000 -0.00306 -0.00307 2.05028 A22 2.07619 -0.00025 0.00000 -0.00272 -0.00272 2.07347 A23 2.08350 0.00055 0.00000 0.00504 0.00506 2.08856 A24 2.00117 -0.00008 0.00000 0.00042 0.00041 2.00157 A25 1.80438 0.00001 0.00000 0.00064 0.00056 1.80494 A26 1.59808 -0.00005 0.00000 -0.00170 -0.00171 1.59637 A27 1.76303 -0.00020 0.00000 -0.00009 -0.00001 1.76303 A28 1.73237 0.00044 0.00000 -0.00138 -0.00144 1.73093 A29 2.57833 0.00035 0.00000 -0.00274 -0.00281 2.57552 A30 2.49109 -0.00014 0.00000 0.00165 0.00155 2.49264 A31 0.87927 -0.00010 0.00000 -0.00028 -0.00028 0.87900 A32 1.61189 -0.00003 0.00000 0.00216 0.00223 1.61412 A33 1.80722 -0.00046 0.00000 -0.00240 -0.00252 1.80470 A34 1.59746 -0.00008 0.00000 -0.00169 -0.00168 1.59578 A35 1.76567 0.00006 0.00000 -0.00162 -0.00155 1.76411 D1 -0.60024 0.00020 0.00000 -0.00276 -0.00278 -0.60302 D2 2.93129 -0.00010 0.00000 -0.01767 -0.01767 2.91363 D3 3.07505 -0.00010 0.00000 -0.00395 -0.00398 3.07107 D4 0.32340 -0.00040 0.00000 -0.01886 -0.01887 0.30453 D5 -1.10646 -0.00021 0.00000 -0.02097 -0.02096 -1.12742 D6 -3.04983 -0.00017 0.00000 -0.02168 -0.02166 -3.07149 D7 0.63097 -0.00032 0.00000 -0.02667 -0.02669 0.60428 D8 1.64513 0.00012 0.00000 -0.00593 -0.00594 1.63919 D9 -0.29824 0.00015 0.00000 -0.00664 -0.00664 -0.30488 D10 -2.90062 0.00000 0.00000 -0.01163 -0.01167 -2.91229 D11 -0.03896 0.00041 0.00000 0.03551 0.03548 -0.00347 D12 2.05705 0.00017 0.00000 0.03509 0.03508 2.09214 D13 -2.20847 0.00006 0.00000 0.03315 0.03314 -2.17533 D14 2.12620 0.00046 0.00000 0.04094 0.04092 2.16712 D15 -2.06098 0.00021 0.00000 0.04052 0.04052 -2.02046 D16 -0.04331 0.00010 0.00000 0.03858 0.03857 -0.00474 D17 -2.14089 0.00033 0.00000 0.04008 0.04006 -2.10083 D18 -0.04489 0.00008 0.00000 0.03966 0.03966 -0.00522 D19 1.97278 -0.00003 0.00000 0.03772 0.03771 2.01049 D20 1.15095 -0.00017 0.00000 -0.01867 -0.01872 1.13223 D21 -1.60867 -0.00040 0.00000 -0.02759 -0.02761 -1.63629 D22 -0.59062 0.00026 0.00000 -0.00836 -0.00836 -0.59898 D23 2.93294 0.00003 0.00000 -0.01729 -0.01726 2.91569 D24 3.08575 -0.00009 0.00000 -0.01120 -0.01126 3.07449 D25 0.32612 -0.00032 0.00000 -0.02013 -0.02016 0.30597 D26 0.61448 -0.00042 0.00000 -0.01266 -0.01265 0.60183 D27 -3.06528 0.00001 0.00000 -0.00700 -0.00695 -3.07223 D28 -2.90923 -0.00016 0.00000 -0.00352 -0.00355 -2.91278 D29 -0.30581 0.00027 0.00000 0.00214 0.00215 -0.30366 D30 1.13508 0.00009 0.00000 -0.00506 -0.00514 1.12994 D31 -1.61658 -0.00021 0.00000 -0.01998 -0.02003 -1.63660 D32 -0.02232 -0.00025 0.00000 0.02055 0.02055 -0.00177 D33 -2.12205 0.00011 0.00000 0.02429 0.02430 -2.09775 D34 2.14511 0.00020 0.00000 0.02446 0.02446 2.16956 D35 2.07737 -0.00045 0.00000 0.01808 0.01807 2.09544 D36 -0.02236 -0.00009 0.00000 0.02183 0.02182 -0.00054 D37 -2.03839 0.00001 0.00000 0.02199 0.02198 -2.01641 D38 -2.19138 -0.00029 0.00000 0.01853 0.01853 -2.17285 D39 1.99208 0.00007 0.00000 0.02228 0.02228 2.01437 D40 -0.02395 0.00017 0.00000 0.02244 0.02244 -0.00151 D41 2.97691 -0.00012 0.00000 -0.02299 -0.02297 2.95394 D42 0.37453 -0.00027 0.00000 -0.02798 -0.02800 0.34653 D43 -2.99510 -0.00008 0.00000 -0.01879 -0.01876 -3.01387 D44 0.68570 -0.00023 0.00000 -0.02378 -0.02379 0.66190 D45 -1.12172 0.00003 0.00000 -0.00829 -0.00824 -1.12996 D46 1.63775 0.00029 0.00000 0.00085 0.00086 1.63862 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.059597 0.001800 NO RMS Displacement 0.017672 0.001200 NO Predicted change in Energy=-8.291222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790490 0.208806 0.222771 2 6 0 -1.289778 -0.196647 1.445269 3 6 0 -0.721045 0.699673 2.329490 4 6 0 1.011945 1.394665 1.286394 5 6 0 0.964309 0.702739 0.091687 6 6 0 -0.056054 0.899093 -0.819366 7 1 0 -2.254356 1.174921 0.147046 8 1 0 -1.028059 -1.234939 1.554623 9 1 0 1.514154 -0.220470 0.030049 10 1 0 -0.476060 1.882500 -0.922056 11 1 0 -0.097253 0.298716 -1.708887 12 1 0 -2.166445 -0.523458 -0.467044 13 1 0 -0.284176 0.339345 3.242080 14 1 0 -1.118717 1.696002 2.386092 15 1 0 0.654449 2.407383 1.312336 16 1 0 1.784361 1.173518 1.999028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381885 0.000000 3 C 2.413075 1.381555 0.000000 4 C 3.223538 2.802756 2.138765 0.000000 5 C 2.801798 2.778846 2.801462 1.381433 0.000000 6 C 2.137947 2.802016 3.224481 2.412559 1.381924 7 H 1.074377 2.120611 2.709237 3.466284 3.253587 8 H 2.107020 1.076339 2.106514 3.338919 3.140750 9 H 3.337977 3.140931 3.336196 2.106960 1.076310 10 H 2.416528 3.254107 3.468667 2.707286 2.119947 11 H 2.570299 3.408255 4.105895 3.376853 2.128901 12 H 1.073963 2.128918 3.377253 4.105594 3.408425 13 H 3.376722 2.127688 1.074016 2.572613 3.408188 14 H 2.709795 2.120502 1.074253 2.416580 3.254207 15 H 3.463902 3.252485 2.417201 1.074278 2.119389 16 H 4.106741 3.410914 2.571146 1.073955 2.128865 6 7 8 9 10 6 C 0.000000 7 H 2.417140 0.000000 8 H 3.336872 3.048361 0.000000 9 H 2.107245 4.020258 3.133101 0.000000 10 H 1.074262 2.192255 4.019586 3.047941 0.000000 11 H 1.073964 2.977468 3.724110 2.426950 1.808583 12 H 2.569345 1.808128 2.426782 3.726354 2.975411 13 H 4.106179 3.762849 2.424715 3.723510 4.445017 14 H 3.469766 2.564084 3.047946 4.019429 3.375149 15 H 2.706271 3.367196 4.019458 3.047780 2.558527 16 H 3.377244 4.443093 3.729325 2.427569 3.760970 11 12 13 14 15 11 H 0.000000 12 H 2.549450 0.000000 13 H 4.954662 4.247937 0.000000 14 H 4.445745 3.763525 1.808229 0.000000 15 H 3.760229 4.439984 2.980220 2.191605 0.000000 16 H 4.249045 4.956824 2.553403 2.975008 1.808500 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 -1.067584 1.207316 0.179562 2 6 0 -1.389836 0.001551 -0.413639 3 6 0 -1.070364 -1.205756 0.177159 4 6 0 1.068399 -1.206969 0.179658 5 6 0 1.389008 -0.001851 -0.414696 6 6 0 1.070360 1.205587 0.177140 7 1 0 -1.093782 1.281443 1.251058 8 1 0 -1.567258 0.002559 -1.475255 9 1 0 1.565838 -0.003071 -1.476380 10 1 0 1.098471 1.280238 1.248437 11 1 0 1.276839 2.122846 -0.341899 12 1 0 -1.272606 2.125883 -0.337738 13 1 0 -1.278460 -2.122047 -0.343050 14 1 0 -1.097731 -1.282636 1.248308 15 1 0 1.093867 -1.278283 1.251264 16 1 0 1.274930 -2.126195 -0.335851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344583 3.7618743 2.3814516 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8559613888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602800801 A.U. after 12 cycles Convg = 0.3398D-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 0.000038645 0.000007116 0.000067549 2 6 -0.000046652 0.000225634 -0.000180772 3 6 -0.000354734 -0.000195902 0.000216486 4 6 0.000095570 0.000027214 -0.000209653 5 6 -0.000036905 0.000196271 -0.000185768 6 6 0.000104288 -0.000038975 0.000274801 7 1 0.000076405 -0.000039751 0.000072720 8 1 -0.000008759 -0.000025397 -0.000030282 9 1 0.000011085 -0.000025413 0.000012194 10 1 -0.000006005 -0.000004016 -0.000043254 11 1 0.000066885 0.000002201 0.000030217 12 1 -0.000016907 -0.000083610 0.000109965 13 1 0.000089108 0.000044789 -0.000051673 14 1 -0.000000121 0.000004837 -0.000093865 15 1 0.000018125 0.000004121 0.000049582 16 1 -0.000030027 -0.000099118 -0.000038247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354734 RMS 0.000111568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000258225 RMS 0.000050424 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.06662 0.00227 0.00989 0.01574 0.01861 Eigenvalues --- 0.02356 0.02528 0.03834 0.04453 0.05015 Eigenvalues --- 0.05581 0.05858 0.06257 0.06385 0.06981 Eigenvalues --- 0.07743 0.07786 0.08226 0.08283 0.08415 Eigenvalues --- 0.09311 0.10110 0.13767 0.14940 0.15208 Eigenvalues --- 0.19053 0.19235 0.20329 0.26981 0.31875 Eigenvalues --- 0.36023 0.36356 0.36775 0.36879 0.36971 Eigenvalues --- 0.37103 0.37154 0.37354 0.38781 0.39206 Eigenvalues --- 0.40727 0.436531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D1 D26 1 0.62314 -0.46952 -0.14948 0.14376 -0.13349 R9 A34 R1 R4 D28 1 0.13279 -0.13135 -0.12932 0.12888 -0.12861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00494 -0.12932 -0.00006 -0.06662 2 R2 -0.04900 0.00629 0.00006 0.00227 3 R3 -0.02667 0.00365 -0.00004 0.00989 4 R4 -0.05265 0.12888 -0.00003 0.01574 5 R5 0.00132 -0.01017 -0.00001 0.01861 6 R6 0.44976 -0.46952 0.00005 0.02356 7 R7 0.00122 0.00037 -0.00001 0.02528 8 R8 0.00209 0.00258 -0.00005 0.03834 9 R9 -0.06407 0.13279 0.00001 0.04453 10 R10 0.00096 0.00127 -0.00005 0.05015 11 R11 0.00065 0.00293 0.00006 0.05581 12 R12 0.02131 -0.14948 0.00001 0.05858 13 R13 0.00172 -0.00479 0.00003 0.06257 14 R14 0.00407 -0.00814 0.00001 0.06385 15 R15 0.00309 -0.00376 0.00006 0.06981 16 R16 -0.43078 0.62314 -0.00002 0.07743 17 R17 -0.16036 -0.02768 -0.00003 0.07786 18 R18 -0.19388 -0.04703 0.00003 0.08226 19 A1 -0.10749 0.07167 -0.00001 0.08283 20 A2 -0.15402 0.05783 0.00003 0.08415 21 A3 0.17808 -0.01586 -0.00006 0.09311 22 A4 -0.05277 0.04460 0.00001 0.10110 23 A5 0.04552 -0.02804 -0.00010 0.13767 24 A6 0.00848 -0.00429 0.00001 0.14940 25 A7 -0.06457 0.07449 0.00000 0.15208 26 A8 0.06906 -0.03244 -0.00006 0.19053 27 A9 0.01779 -0.03029 -0.00001 0.19235 28 A10 -0.10281 -0.00961 -0.00011 0.20329 29 A11 0.00755 0.05162 0.00014 0.26981 30 A12 -0.00572 0.00323 0.00000 0.31875 31 A13 -0.08753 0.10062 -0.00003 0.36023 32 A14 -0.01604 0.07273 0.00000 0.36356 33 A15 -0.03264 -0.01033 0.00002 0.36775 34 A16 0.02866 -0.03798 0.00001 0.36879 35 A17 0.03734 -0.03468 -0.00003 0.36971 36 A18 0.00449 -0.01098 -0.00001 0.37103 37 A19 -0.00142 0.03235 -0.00001 0.37154 38 A20 0.00540 -0.02596 0.00015 0.37354 39 A21 -0.00531 -0.00282 0.00006 0.38781 40 A22 -0.02509 0.04651 0.00003 0.39206 41 A23 -0.02677 0.04466 0.00009 0.40727 42 A24 -0.01707 0.02295 -0.00037 0.43653 43 A25 0.14554 -0.10928 0.000001000.00000 44 A26 -0.04224 -0.12143 0.000001000.00000 45 A27 0.07080 0.00513 0.000001000.00000 46 A28 -0.08793 0.02468 0.000001000.00000 47 A29 0.01362 0.03093 0.000001000.00000 48 A30 0.08206 -0.02544 0.000001000.00000 49 A31 0.07771 0.00628 0.000001000.00000 50 A32 0.00285 -0.03268 0.000001000.00000 51 A33 0.03600 -0.09647 0.000001000.00000 52 A34 0.05062 -0.13135 0.000001000.00000 53 A35 0.04870 0.00296 0.000001000.00000 54 D1 0.02054 0.14376 0.000001000.00000 55 D2 0.01415 0.10858 0.000001000.00000 56 D3 0.13875 -0.08505 0.000001000.00000 57 D4 0.13236 -0.12024 0.000001000.00000 58 D5 0.09216 -0.04791 0.000001000.00000 59 D6 0.23254 -0.07278 0.000001000.00000 60 D7 0.06844 0.04795 0.000001000.00000 61 D8 0.10612 -0.01759 0.000001000.00000 62 D9 0.24651 -0.04246 0.000001000.00000 63 D10 0.08241 0.07827 0.000001000.00000 64 D11 -0.00891 -0.00296 0.000001000.00000 65 D12 0.00174 -0.00476 0.000001000.00000 66 D13 -0.00127 -0.00063 0.000001000.00000 67 D14 -0.00229 -0.01287 0.000001000.00000 68 D15 0.00836 -0.01466 0.000001000.00000 69 D16 0.00535 -0.01053 0.000001000.00000 70 D17 -0.01886 0.00118 0.000001000.00000 71 D18 -0.00820 -0.00062 0.000001000.00000 72 D19 -0.01122 0.00351 0.000001000.00000 73 D20 0.00707 0.03767 0.000001000.00000 74 D21 0.01213 0.02807 0.000001000.00000 75 D22 0.06876 -0.09608 0.000001000.00000 76 D23 0.07382 -0.10567 0.000001000.00000 77 D24 -0.07749 0.07916 0.000001000.00000 78 D25 -0.07243 0.06957 0.000001000.00000 79 D26 0.01148 -0.13349 0.000001000.00000 80 D27 -0.13506 0.10756 0.000001000.00000 81 D28 0.00860 -0.12861 0.000001000.00000 82 D29 -0.13794 0.11244 0.000001000.00000 83 D30 0.02160 -0.04213 0.000001000.00000 84 D31 0.01520 -0.07731 0.000001000.00000 85 D32 -0.02213 0.00063 0.000001000.00000 86 D33 -0.01669 0.00637 0.000001000.00000 87 D34 -0.01665 0.01252 0.000001000.00000 88 D35 -0.12191 0.02161 0.000001000.00000 89 D36 -0.11647 0.02734 0.000001000.00000 90 D37 -0.11643 0.03349 0.000001000.00000 91 D38 0.05973 -0.02169 0.000001000.00000 92 D39 0.06518 -0.01596 0.000001000.00000 93 D40 0.06521 -0.00981 0.000001000.00000 94 D41 0.22435 -0.01102 0.000001000.00000 95 D42 0.06024 0.10971 0.000001000.00000 96 D43 0.12756 -0.00164 0.000001000.00000 97 D44 -0.03655 0.11909 0.000001000.00000 98 D45 -0.06182 0.06465 0.000001000.00000 99 D46 -0.06469 0.06953 0.000001000.00000 RFO step: Lambda0=5.180138583D-08 Lambda=-2.91572207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318777 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61138 -0.00011 0.00000 -0.00061 -0.00061 2.61078 R2 2.03028 0.00000 0.00000 -0.00014 -0.00014 2.03014 R3 2.02950 0.00005 0.00000 0.00008 0.00008 2.02957 R4 2.61076 -0.00013 0.00000 -0.00050 -0.00050 2.61026 R5 2.03399 0.00002 0.00000 0.00011 0.00011 2.03410 R6 4.04168 0.00018 0.00000 0.00155 0.00155 4.04323 R7 2.02960 -0.00002 0.00000 -0.00012 -0.00012 2.02948 R8 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R9 2.61053 -0.00015 0.00000 -0.00031 -0.00031 2.61022 R10 2.03009 0.00000 0.00000 -0.00003 -0.00003 2.03006 R11 2.02948 -0.00003 0.00000 -0.00009 -0.00009 2.02939 R12 2.61146 -0.00026 0.00000 -0.00116 -0.00115 2.61030 R13 2.03393 0.00003 0.00000 0.00013 0.00013 2.03406 R14 2.03006 0.00000 0.00000 0.00001 0.00001 2.03008 R15 2.02950 -0.00003 0.00000 -0.00017 -0.00017 2.02933 R16 4.04013 0.00007 0.00000 0.00306 0.00306 4.04320 R17 4.00737 -0.00010 0.00000 -0.00033 -0.00033 4.00705 R18 4.02307 -0.00010 0.00000 -0.00098 -0.00098 4.02209 A1 2.07446 0.00000 0.00000 0.00029 0.00029 2.07474 A2 2.08865 -0.00003 0.00000 -0.00044 -0.00044 2.08821 A3 2.00062 0.00002 0.00000 0.00034 0.00034 2.00097 A4 2.12352 0.00001 0.00000 -0.00032 -0.00032 2.12320 A5 2.04994 -0.00002 0.00000 0.00033 0.00033 2.05027 A6 2.04960 0.00001 0.00000 0.00014 0.00014 2.04974 A7 1.80517 -0.00003 0.00000 -0.00077 -0.00078 1.80440 A8 2.08703 0.00003 0.00000 0.00080 0.00080 2.08784 A9 2.07493 -0.00001 0.00000 -0.00055 -0.00055 2.07438 A10 1.76587 -0.00002 0.00000 -0.00105 -0.00104 1.76482 A11 1.59507 -0.00001 0.00000 0.00030 0.00030 1.59537 A12 2.00090 0.00001 0.00000 0.00052 0.00052 2.00142 A13 1.80399 0.00004 0.00000 0.00073 0.00072 1.80471 A14 1.59571 -0.00004 0.00000 -0.00068 -0.00067 1.59504 A15 1.76423 -0.00001 0.00000 0.00024 0.00025 1.76448 A16 2.07326 0.00003 0.00000 0.00085 0.00085 2.07410 A17 2.08924 -0.00004 0.00000 -0.00114 -0.00114 2.08810 A18 2.00142 0.00002 0.00000 0.00017 0.00017 2.00159 A19 2.12286 -0.00003 0.00000 -0.00018 -0.00018 2.12268 A20 2.05053 0.00000 0.00000 -0.00002 -0.00002 2.05050 A21 2.05028 0.00001 0.00000 0.00001 0.00001 2.05029 A22 2.07347 0.00003 0.00000 0.00025 0.00025 2.07372 A23 2.08856 -0.00007 0.00000 -0.00012 -0.00012 2.08844 A24 2.00157 0.00001 0.00000 0.00024 0.00024 2.00182 A25 1.80494 -0.00001 0.00000 -0.00022 -0.00022 1.80471 A26 1.59637 -0.00001 0.00000 -0.00101 -0.00101 1.59536 A27 1.76303 0.00005 0.00000 0.00089 0.00090 1.76392 A28 1.73093 0.00000 0.00000 -0.00023 -0.00023 1.73069 A29 2.57552 0.00004 0.00000 -0.00009 -0.00009 2.57543 A30 2.49264 -0.00001 0.00000 0.00018 0.00018 2.49282 A31 0.87900 0.00004 0.00000 0.00024 0.00024 0.87924 A32 1.61412 -0.00005 0.00000 -0.00004 -0.00004 1.61407 A33 1.80470 0.00007 0.00000 -0.00034 -0.00034 1.80435 A34 1.59578 -0.00003 0.00000 0.00016 0.00016 1.59594 A35 1.76411 0.00002 0.00000 -0.00048 -0.00048 1.76363 D1 -0.60302 0.00001 0.00000 -0.00006 -0.00006 -0.60308 D2 2.91363 0.00001 0.00000 -0.00054 -0.00054 2.91309 D3 3.07107 0.00004 0.00000 -0.00055 -0.00055 3.07052 D4 0.30453 0.00004 0.00000 -0.00103 -0.00103 0.30350 D5 -1.12742 0.00002 0.00000 -0.00367 -0.00367 -1.13109 D6 -3.07149 0.00005 0.00000 -0.00221 -0.00221 -3.07370 D7 0.60428 -0.00001 0.00000 -0.00395 -0.00395 0.60033 D8 1.63919 0.00002 0.00000 -0.00315 -0.00315 1.63604 D9 -0.30488 0.00005 0.00000 -0.00169 -0.00169 -0.30657 D10 -2.91229 -0.00002 0.00000 -0.00344 -0.00344 -2.91573 D11 -0.00347 0.00000 0.00000 0.00565 0.00565 0.00218 D12 2.09214 0.00002 0.00000 0.00646 0.00646 2.09860 D13 -2.17533 0.00003 0.00000 0.00651 0.00651 -2.16882 D14 2.16712 0.00001 0.00000 0.00578 0.00578 2.17290 D15 -2.02046 0.00003 0.00000 0.00659 0.00659 -2.01387 D16 -0.00474 0.00004 0.00000 0.00664 0.00664 0.00190 D17 -2.10083 0.00002 0.00000 0.00626 0.00626 -2.09458 D18 -0.00522 0.00004 0.00000 0.00707 0.00707 0.00184 D19 2.01049 0.00005 0.00000 0.00712 0.00712 2.01761 D20 1.13223 -0.00005 0.00000 -0.00261 -0.00261 1.12962 D21 -1.63629 -0.00001 0.00000 -0.00203 -0.00203 -1.63832 D22 -0.59898 -0.00003 0.00000 -0.00252 -0.00252 -0.60150 D23 2.91569 0.00001 0.00000 -0.00194 -0.00194 2.91375 D24 3.07449 -0.00005 0.00000 -0.00233 -0.00234 3.07215 D25 0.30597 -0.00001 0.00000 -0.00176 -0.00176 0.30421 D26 0.60183 0.00005 0.00000 -0.00204 -0.00204 0.59980 D27 -3.07223 0.00000 0.00000 -0.00121 -0.00121 -3.07344 D28 -2.91278 0.00001 0.00000 -0.00262 -0.00262 -2.91541 D29 -0.30366 -0.00004 0.00000 -0.00179 -0.00179 -0.30545 D30 1.12994 -0.00001 0.00000 -0.00130 -0.00130 1.12864 D31 -1.63660 -0.00001 0.00000 -0.00178 -0.00178 -1.63838 D32 -0.00177 0.00002 0.00000 0.00486 0.00486 0.00309 D33 -2.09775 -0.00002 0.00000 0.00462 0.00462 -2.09313 D34 2.16956 -0.00002 0.00000 0.00439 0.00439 2.17395 D35 2.09544 0.00001 0.00000 0.00483 0.00483 2.10026 D36 -0.00054 -0.00002 0.00000 0.00458 0.00458 0.00405 D37 -2.01641 -0.00002 0.00000 0.00436 0.00436 -2.01206 D38 -2.17285 0.00003 0.00000 0.00506 0.00506 -2.16779 D39 2.01437 0.00000 0.00000 0.00481 0.00481 2.01918 D40 -0.00151 0.00000 0.00000 0.00458 0.00458 0.00308 D41 2.95394 0.00005 0.00000 -0.00218 -0.00218 2.95176 D42 0.34653 -0.00001 0.00000 -0.00393 -0.00393 0.34260 D43 -3.01387 0.00003 0.00000 -0.00174 -0.00173 -3.01560 D44 0.66190 -0.00003 0.00000 -0.00348 -0.00348 0.65843 D45 -1.12996 0.00004 0.00000 -0.00210 -0.00210 -1.13206 D46 1.63862 0.00000 0.00000 -0.00269 -0.00269 1.63593 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.011785 0.001800 NO RMS Displacement 0.003188 0.001200 NO Predicted change in Energy=-1.432833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790572 0.206247 0.223146 2 6 0 -1.289424 -0.196805 1.445897 3 6 0 -0.722824 0.701745 2.328811 4 6 0 1.013258 1.392614 1.286438 5 6 0 0.964340 0.702923 0.090681 6 6 0 -0.056110 0.901743 -0.818813 7 1 0 -2.256399 1.171222 0.146007 8 1 0 -1.025986 -1.234547 1.556907 9 1 0 1.513044 -0.220923 0.027254 10 1 0 -0.476833 1.885194 -0.918171 11 1 0 -0.097757 0.303810 -1.709850 12 1 0 -2.164383 -0.527915 -0.465880 13 1 0 -0.286971 0.344625 3.243073 14 1 0 -1.120621 1.698273 2.380943 15 1 0 0.658928 2.406361 1.314752 16 1 0 1.785094 1.167281 1.998315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381564 0.000000 3 C 2.412349 1.381291 0.000000 4 C 3.224828 2.802503 2.139585 0.000000 5 C 2.802458 2.779491 2.802811 1.381268 0.000000 6 C 2.139568 2.802995 3.223669 2.411760 1.381313 7 H 1.074301 2.120437 2.708671 3.469907 3.255077 8 H 2.106987 1.076398 2.106412 3.336712 3.140861 9 H 3.336873 3.141170 3.338800 2.106854 1.076378 10 H 2.418135 3.253281 3.464673 2.706161 2.119558 11 H 2.571306 3.410194 4.106075 3.376033 2.128205 12 H 1.074004 2.128398 3.376456 4.105661 3.407877 13 H 3.376377 2.127886 1.073953 2.572410 3.410532 14 H 2.707593 2.119936 1.074258 2.417604 3.253165 15 H 3.468740 3.254189 2.417286 1.074260 2.119747 16 H 4.106117 3.408600 2.572082 1.073906 2.127988 6 7 8 9 10 6 C 0.000000 7 H 2.417596 0.000000 8 H 3.338928 3.048324 0.000000 9 H 2.106763 4.020058 3.132722 0.000000 10 H 1.074270 2.192963 4.019995 3.047813 0.000000 11 H 1.073875 2.975961 3.728251 2.426429 1.808655 12 H 2.571633 1.808297 2.426302 3.723021 2.979175 13 H 4.106409 3.762144 2.425507 3.728456 4.441323 14 H 3.464979 2.561779 3.047856 4.019870 3.366534 15 H 2.706891 3.375006 4.019178 3.047915 2.558811 16 H 3.375907 4.445754 3.723680 2.426150 3.760000 11 12 13 14 15 11 H 0.000000 12 H 2.551503 0.000000 13 H 4.956704 4.247626 0.000000 14 H 4.441325 3.761615 1.808482 0.000000 15 H 3.760521 4.444290 2.977230 2.192019 0.000000 16 H 4.247494 4.954222 2.553358 2.978513 1.808542 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 -1.070568 1.205839 0.177169 2 6 0 -1.389874 -0.001323 -0.414035 3 6 0 -1.068900 -1.206508 0.179656 4 6 0 1.070683 -1.205501 0.177266 5 6 0 1.389616 0.001165 -0.414461 6 6 0 1.068998 1.206257 0.179664 7 1 0 -1.098214 1.282233 1.248394 8 1 0 -1.566471 -0.002885 -1.475846 9 1 0 1.566246 0.002449 -1.476248 10 1 0 1.094743 1.278324 1.251205 11 1 0 1.275224 2.124877 -0.336878 12 1 0 -1.276272 2.122844 -0.342708 13 1 0 -1.276117 -2.124779 -0.337274 14 1 0 -1.094065 -1.279541 1.251133 15 1 0 1.097952 -1.280484 1.248559 16 1 0 1.277236 -2.122613 -0.341882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366018 3.7592089 2.3810784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8555191548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602801601 A.U. after 10 cycles Convg = 0.8332D-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 -0.000057936 -0.000066517 -0.000124492 2 6 -0.000002037 0.000051189 -0.000188910 3 6 -0.000048034 0.000005057 0.000232565 4 6 0.000140253 0.000082471 0.000178341 5 6 -0.000012170 -0.000029404 -0.000030741 6 6 -0.000078865 -0.000025900 -0.000119617 7 1 0.000064548 -0.000005026 0.000053518 8 1 -0.000063479 0.000011063 -0.000018301 9 1 0.000013740 0.000033493 -0.000002025 10 1 -0.000027467 -0.000021101 -0.000036130 11 1 -0.000013936 -0.000029142 -0.000032874 12 1 0.000007940 -0.000011064 0.000064537 13 1 0.000087988 0.000027941 -0.000028470 14 1 -0.000013624 -0.000005744 -0.000005545 15 1 0.000000218 -0.000009795 0.000016603 16 1 0.000002861 -0.000007521 0.000041541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232565 RMS 0.000069676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223124 RMS 0.000045703 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.06649 0.00262 0.00991 0.01617 0.01855 Eigenvalues --- 0.02341 0.02529 0.03754 0.04447 0.05008 Eigenvalues --- 0.05552 0.05858 0.06245 0.06387 0.07004 Eigenvalues --- 0.07746 0.07769 0.08217 0.08261 0.08422 Eigenvalues --- 0.09239 0.10107 0.13704 0.14937 0.15209 Eigenvalues --- 0.19071 0.19218 0.20362 0.26926 0.31874 Eigenvalues --- 0.36025 0.36357 0.36775 0.36879 0.36973 Eigenvalues --- 0.37103 0.37155 0.37389 0.38786 0.39168 Eigenvalues --- 0.40682 0.437251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D1 D26 1 0.62559 -0.46684 -0.14845 0.14289 -0.13581 R9 A34 D28 R1 R4 1 0.13270 -0.13098 -0.13011 -0.12889 0.12855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00496 -0.12889 0.00002 -0.06649 2 R2 -0.04901 0.00610 -0.00001 0.00262 3 R3 -0.02663 0.00385 -0.00001 0.00991 4 R4 -0.05267 0.12855 0.00000 0.01617 5 R5 0.00132 -0.00973 -0.00002 0.01855 6 R6 0.44967 -0.46684 0.00000 0.02341 7 R7 0.00123 0.00047 -0.00003 0.02529 8 R8 0.00209 0.00244 -0.00004 0.03754 9 R9 -0.06417 0.13270 -0.00001 0.04447 10 R10 0.00097 0.00142 -0.00001 0.05008 11 R11 0.00065 0.00278 0.00003 0.05552 12 R12 0.02131 -0.14845 0.00001 0.05858 13 R13 0.00173 -0.00434 -0.00002 0.06245 14 R14 0.00407 -0.00786 0.00000 0.06387 15 R15 0.00308 -0.00382 -0.00002 0.07004 16 R16 -0.43087 0.62559 0.00004 0.07746 17 R17 -0.16017 -0.02784 -0.00001 0.07769 18 R18 -0.19370 -0.04745 -0.00004 0.08217 19 A1 -0.10737 0.07136 -0.00006 0.08261 20 A2 -0.15387 0.05695 -0.00002 0.08422 21 A3 0.17791 -0.01516 -0.00004 0.09239 22 A4 -0.05296 0.04185 0.00003 0.10107 23 A5 0.04561 -0.02497 -0.00008 0.13704 24 A6 0.00855 -0.00480 -0.00002 0.14937 25 A7 -0.06446 0.07498 0.00005 0.15209 26 A8 0.06897 -0.03316 0.00014 0.19071 27 A9 0.01770 -0.02998 -0.00004 0.19218 28 A10 -0.10281 -0.00897 0.00011 0.20362 29 A11 0.00750 0.05255 0.00017 0.26926 30 A12 -0.00580 0.00280 0.00005 0.31874 31 A13 -0.08748 0.10069 0.00004 0.36025 32 A14 -0.01606 0.07388 -0.00001 0.36357 33 A15 -0.03273 -0.00996 -0.00001 0.36775 34 A16 0.02872 -0.03850 -0.00001 0.36879 35 A17 0.03736 -0.03454 0.00003 0.36973 36 A18 0.00448 -0.01148 -0.00001 0.37103 37 A19 -0.00119 0.03001 0.00000 0.37155 38 A20 0.00525 -0.02494 -0.00015 0.37389 39 A21 -0.00542 -0.00130 -0.00003 0.38786 40 A22 -0.02495 0.04609 0.00018 0.39168 41 A23 -0.02683 0.04542 0.00002 0.40682 42 A24 -0.01704 0.02264 0.00024 0.43725 43 A25 0.14562 -0.10813 0.000001000.00000 44 A26 -0.04233 -0.12134 0.000001000.00000 45 A27 0.07073 0.00476 0.000001000.00000 46 A28 -0.08803 0.02215 0.000001000.00000 47 A29 0.01343 0.02848 0.000001000.00000 48 A30 0.08208 -0.02236 0.000001000.00000 49 A31 0.07764 0.00657 0.000001000.00000 50 A32 0.00292 -0.02990 0.000001000.00000 51 A33 0.03615 -0.09728 0.000001000.00000 52 A34 0.05045 -0.13098 0.000001000.00000 53 A35 0.04872 0.00298 0.000001000.00000 54 D1 0.02038 0.14289 0.000001000.00000 55 D2 0.01406 0.10834 0.000001000.00000 56 D3 0.13861 -0.08531 0.000001000.00000 57 D4 0.13229 -0.11986 0.000001000.00000 58 D5 0.09237 -0.04928 0.000001000.00000 59 D6 0.23283 -0.07501 0.000001000.00000 60 D7 0.06867 0.04802 0.000001000.00000 61 D8 0.10625 -0.01886 0.000001000.00000 62 D9 0.24672 -0.04459 0.000001000.00000 63 D10 0.08256 0.07844 0.000001000.00000 64 D11 -0.00909 -0.00078 0.000001000.00000 65 D12 0.00162 -0.00274 0.000001000.00000 66 D13 -0.00140 0.00119 0.000001000.00000 67 D14 -0.00229 -0.01110 0.000001000.00000 68 D15 0.00842 -0.01306 0.000001000.00000 69 D16 0.00539 -0.00913 0.000001000.00000 70 D17 -0.01896 0.00274 0.000001000.00000 71 D18 -0.00825 0.00078 0.000001000.00000 72 D19 -0.01127 0.00471 0.000001000.00000 73 D20 0.00694 0.03829 0.000001000.00000 74 D21 0.01211 0.02776 0.000001000.00000 75 D22 0.06871 -0.09683 0.000001000.00000 76 D23 0.07388 -0.10736 0.000001000.00000 77 D24 -0.07754 0.08023 0.000001000.00000 78 D25 -0.07237 0.06970 0.000001000.00000 79 D26 0.01170 -0.13581 0.000001000.00000 80 D27 -0.13487 0.10563 0.000001000.00000 81 D28 0.00870 -0.13011 0.000001000.00000 82 D29 -0.13787 0.11133 0.000001000.00000 83 D30 0.02149 -0.04235 0.000001000.00000 84 D31 0.01518 -0.07690 0.000001000.00000 85 D32 -0.02195 0.00195 0.000001000.00000 86 D33 -0.01661 0.00812 0.000001000.00000 87 D34 -0.01654 0.01444 0.000001000.00000 88 D35 -0.12174 0.02305 0.000001000.00000 89 D36 -0.11641 0.02922 0.000001000.00000 90 D37 -0.11634 0.03554 0.000001000.00000 91 D38 0.05965 -0.01964 0.000001000.00000 92 D39 0.06498 -0.01346 0.000001000.00000 93 D40 0.06505 -0.00714 0.000001000.00000 94 D41 0.22459 -0.01350 0.000001000.00000 95 D42 0.06043 0.10952 0.000001000.00000 96 D43 0.12796 -0.00380 0.000001000.00000 97 D44 -0.03620 0.11923 0.000001000.00000 98 D45 -0.06155 0.06256 0.000001000.00000 99 D46 -0.06454 0.06827 0.000001000.00000 RFO step: Lambda0=3.428915846D-09 Lambda=-9.53918613D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065821 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00002 0.00000 0.00011 0.00011 2.61089 R2 2.03014 -0.00001 0.00000 -0.00002 -0.00002 2.03011 R3 2.02957 -0.00003 0.00000 -0.00010 -0.00010 2.02948 R4 2.61026 0.00018 0.00000 0.00033 0.00033 2.61059 R5 2.03410 -0.00003 0.00000 -0.00004 -0.00004 2.03406 R6 4.04323 0.00002 0.00000 0.00000 0.00000 4.04323 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R8 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R9 2.61022 0.00022 0.00000 0.00040 0.00040 2.61062 R10 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R11 2.02939 0.00003 0.00000 0.00007 0.00007 2.02945 R12 2.61030 0.00019 0.00000 0.00056 0.00056 2.61087 R13 2.03406 -0.00002 0.00000 -0.00005 -0.00005 2.03401 R14 2.03008 -0.00001 0.00000 -0.00001 -0.00001 2.03006 R15 2.02933 0.00004 0.00000 0.00011 0.00011 2.02944 R16 4.04320 -0.00001 0.00000 -0.00046 -0.00046 4.04274 R17 4.00705 -0.00001 0.00000 -0.00021 -0.00021 4.00684 R18 4.02209 -0.00003 0.00000 0.00005 0.00005 4.02214 A1 2.07474 -0.00002 0.00000 -0.00025 -0.00025 2.07450 A2 2.08821 -0.00001 0.00000 0.00003 0.00003 2.08823 A3 2.00097 0.00003 0.00000 0.00031 0.00031 2.00128 A4 2.12320 0.00009 0.00000 0.00033 0.00033 2.12353 A5 2.05027 -0.00005 0.00000 -0.00017 -0.00017 2.05010 A6 2.04974 -0.00003 0.00000 -0.00002 -0.00002 2.04972 A7 1.80440 0.00000 0.00000 -0.00002 -0.00002 1.80438 A8 2.08784 0.00003 0.00000 0.00014 0.00014 2.08797 A9 2.07438 -0.00001 0.00000 0.00002 0.00002 2.07440 A10 1.76482 -0.00004 0.00000 -0.00047 -0.00047 1.76435 A11 1.59537 0.00001 0.00000 0.00005 0.00005 1.59542 A12 2.00142 0.00000 0.00000 0.00007 0.00007 2.00149 A13 1.80471 -0.00006 0.00000 -0.00043 -0.00043 1.80429 A14 1.59504 0.00000 0.00000 0.00017 0.00017 1.59520 A15 1.76448 0.00002 0.00000 -0.00027 -0.00027 1.76421 A16 2.07410 0.00000 0.00000 0.00003 0.00003 2.07414 A17 2.08810 0.00003 0.00000 0.00025 0.00025 2.08836 A18 2.00159 -0.00001 0.00000 -0.00001 -0.00001 2.00158 A19 2.12268 0.00011 0.00000 0.00059 0.00059 2.12327 A20 2.05050 -0.00006 0.00000 -0.00034 -0.00034 2.05017 A21 2.05029 -0.00005 0.00000 -0.00021 -0.00021 2.05008 A22 2.07372 0.00000 0.00000 0.00014 0.00014 2.07386 A23 2.08844 0.00003 0.00000 0.00014 0.00014 2.08858 A24 2.00182 -0.00002 0.00000 -0.00012 -0.00012 2.00169 A25 1.80471 0.00000 0.00000 -0.00006 -0.00006 1.80465 A26 1.59536 -0.00001 0.00000 -0.00011 -0.00011 1.59525 A27 1.76392 0.00002 0.00000 -0.00001 -0.00001 1.76391 A28 1.73069 0.00008 0.00000 0.00006 0.00006 1.73076 A29 2.57543 0.00009 0.00000 0.00032 0.00032 2.57575 A30 2.49282 -0.00004 0.00000 -0.00002 -0.00002 2.49279 A31 0.87924 0.00000 0.00000 0.00009 0.00009 0.87932 A32 1.61407 -0.00004 0.00000 -0.00012 -0.00012 1.61396 A33 1.80435 -0.00003 0.00000 -0.00019 -0.00019 1.80416 A34 1.59594 0.00000 0.00000 -0.00016 -0.00016 1.59578 A35 1.76363 0.00001 0.00000 0.00002 0.00002 1.76365 D1 -0.60308 0.00003 0.00000 0.00082 0.00082 -0.60226 D2 2.91309 0.00000 0.00000 0.00041 0.00041 2.91350 D3 3.07052 0.00002 0.00000 0.00053 0.00053 3.07105 D4 0.30350 0.00000 0.00000 0.00012 0.00012 0.30362 D5 -1.13109 -0.00001 0.00000 0.00031 0.00031 -1.13078 D6 -3.07370 0.00003 0.00000 0.00084 0.00084 -3.07286 D7 0.60033 0.00000 0.00000 0.00036 0.00036 0.60069 D8 1.63604 0.00001 0.00000 0.00069 0.00069 1.63673 D9 -0.30657 0.00005 0.00000 0.00122 0.00122 -0.30535 D10 -2.91573 0.00002 0.00000 0.00074 0.00074 -2.91498 D11 0.00218 0.00001 0.00000 -0.00080 -0.00080 0.00137 D12 2.09860 0.00000 0.00000 -0.00079 -0.00079 2.09781 D13 -2.16882 -0.00001 0.00000 -0.00079 -0.00079 -2.16962 D14 2.17290 0.00002 0.00000 -0.00086 -0.00086 2.17204 D15 -2.01387 0.00001 0.00000 -0.00084 -0.00084 -2.01471 D16 0.00190 0.00000 0.00000 -0.00085 -0.00085 0.00105 D17 -2.09458 0.00001 0.00000 -0.00083 -0.00083 -2.09541 D18 0.00184 0.00001 0.00000 -0.00082 -0.00082 0.00102 D19 2.01761 0.00000 0.00000 -0.00083 -0.00083 2.01678 D20 1.12962 -0.00003 0.00000 0.00048 0.00048 1.13010 D21 -1.63832 -0.00003 0.00000 0.00038 0.00038 -1.63793 D22 -0.60150 0.00001 0.00000 0.00052 0.00052 -0.60097 D23 2.91375 0.00001 0.00000 0.00043 0.00043 2.91418 D24 3.07215 -0.00003 0.00000 -0.00004 -0.00004 3.07211 D25 0.30421 -0.00003 0.00000 -0.00013 -0.00013 0.30408 D26 0.59980 -0.00001 0.00000 0.00005 0.00005 0.59984 D27 -3.07344 0.00001 0.00000 0.00035 0.00035 -3.07309 D28 -2.91541 -0.00001 0.00000 0.00012 0.00012 -2.91529 D29 -0.30545 0.00001 0.00000 0.00042 0.00042 -0.30504 D30 1.12864 0.00000 0.00000 0.00057 0.00057 1.12921 D31 -1.63838 -0.00002 0.00000 0.00016 0.00016 -1.63822 D32 0.00309 -0.00003 0.00000 -0.00106 -0.00106 0.00203 D33 -2.09313 -0.00002 0.00000 -0.00113 -0.00113 -2.09426 D34 2.17395 0.00000 0.00000 -0.00097 -0.00097 2.17299 D35 2.10026 -0.00005 0.00000 -0.00136 -0.00136 2.09891 D36 0.00405 -0.00005 0.00000 -0.00143 -0.00143 0.00262 D37 -2.01206 -0.00003 0.00000 -0.00127 -0.00127 -2.01332 D38 -2.16779 -0.00002 0.00000 -0.00106 -0.00106 -2.16885 D39 2.01918 -0.00002 0.00000 -0.00113 -0.00113 2.01805 D40 0.00308 0.00000 0.00000 -0.00097 -0.00097 0.00211 D41 2.95176 0.00003 0.00000 0.00110 0.00110 2.95286 D42 0.34260 0.00000 0.00000 0.00063 0.00063 0.34323 D43 -3.01560 0.00002 0.00000 0.00043 0.00043 -3.01518 D44 0.65843 -0.00001 0.00000 -0.00005 -0.00005 0.65838 D45 -1.13206 0.00001 0.00000 0.00031 0.00031 -1.13175 D46 1.63593 0.00001 0.00000 0.00038 0.00038 1.63630 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-4.752478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790623 0.206628 0.222905 2 6 0 -1.289337 -0.196713 1.445569 3 6 0 -0.722556 0.701426 2.329058 4 6 0 1.013207 1.393147 1.286715 5 6 0 0.964144 0.703062 0.090945 6 6 0 -0.056221 0.901249 -0.819235 7 1 0 -2.255765 1.171949 0.146119 8 1 0 -1.026266 -1.234561 1.556257 9 1 0 1.512923 -0.220743 0.028025 10 1 0 -0.477129 1.884528 -0.919439 11 1 0 -0.097752 0.302631 -1.709890 12 1 0 -2.164899 -0.527284 -0.466055 13 1 0 -0.285982 0.343833 3.242792 14 1 0 -1.120462 1.697862 2.381989 15 1 0 0.658537 2.406767 1.314949 16 1 0 1.784967 1.168069 1.998807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381622 0.000000 3 C 2.412772 1.381466 0.000000 4 C 3.225055 2.802605 2.139586 0.000000 5 C 2.802249 2.778988 2.802518 1.381481 0.000000 6 C 2.139324 2.802754 3.224233 2.412606 1.381612 7 H 1.074289 2.120327 2.708752 3.469303 3.254337 8 H 2.106916 1.076377 2.106539 3.337207 3.140582 9 H 3.336771 3.140489 3.338041 2.106812 1.076353 10 H 2.417760 3.253384 3.465933 2.707337 2.119907 11 H 2.571133 3.409712 4.106400 3.376848 2.128609 12 H 1.073953 2.128424 3.376794 4.106168 3.408065 13 H 3.376757 2.128127 1.073956 2.572001 3.409692 14 H 2.708236 2.120099 1.074251 2.417648 3.253320 15 H 3.468653 3.254133 2.417442 1.074251 2.119950 16 H 4.106463 3.408819 2.571866 1.073941 2.128361 6 7 8 9 10 6 C 0.000000 7 H 2.417267 0.000000 8 H 3.338508 3.048188 0.000000 9 H 2.106877 4.019521 3.132220 0.000000 10 H 1.074264 2.192424 4.019868 3.047977 0.000000 11 H 1.073934 2.976156 3.727307 2.426633 1.808629 12 H 2.571374 1.808427 2.426205 3.723501 2.978416 13 H 4.106528 3.762341 2.425644 3.726866 4.442347 14 H 3.466272 2.562150 3.047920 4.019566 3.368701 15 H 2.707805 3.374032 4.019461 3.047943 2.560266 16 H 3.376763 4.445220 3.724448 2.426271 3.761191 11 12 13 14 15 11 H 0.000000 12 H 2.551271 0.000000 13 H 4.956429 4.247908 0.000000 14 H 4.442531 3.762111 1.808517 0.000000 15 H 3.761517 4.444370 2.977313 2.192250 0.000000 16 H 4.248300 4.954918 2.552585 2.978091 1.808557 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 -1.070403 1.205952 0.177601 2 6 0 -1.389654 -0.001126 -0.413938 3 6 0 -1.068888 -1.206819 0.179241 4 6 0 1.070698 -1.205826 0.177644 5 6 0 1.389334 0.001019 -0.414374 6 6 0 1.068920 1.206779 0.179199 7 1 0 -1.097497 1.281633 1.248879 8 1 0 -1.566483 -0.002199 -1.475690 9 1 0 1.565734 0.001852 -1.476173 10 1 0 1.094926 1.279672 1.250671 11 1 0 1.274784 2.125172 -0.338013 12 1 0 -1.276483 2.123064 -0.341834 13 1 0 -1.275425 -2.124843 -0.338405 14 1 0 -1.094502 -1.280514 1.250655 15 1 0 1.097747 -1.280591 1.248948 16 1 0 1.277158 -2.123126 -0.341280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348313 3.7600600 2.3808720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8440466342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802103 A.U. after 9 cycles Convg = 0.9200D-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 0.000023117 -0.000004695 0.000014790 2 6 -0.000031045 0.000102290 -0.000051171 3 6 -0.000112892 -0.000088758 0.000061834 4 6 0.000035282 -0.000021426 -0.000070365 5 6 -0.000041570 0.000116445 -0.000071490 6 6 0.000064942 -0.000040772 0.000119991 7 1 0.000023974 -0.000015736 0.000034150 8 1 -0.000033519 -0.000000385 -0.000015175 9 1 0.000016716 0.000007855 -0.000010704 10 1 0.000001281 -0.000005396 -0.000032275 11 1 0.000030548 -0.000013562 0.000017142 12 1 -0.000007773 -0.000023996 0.000042781 13 1 0.000039043 0.000008345 -0.000024882 14 1 -0.000005999 0.000001076 -0.000011505 15 1 0.000001556 0.000001026 0.000009689 16 1 -0.000003661 -0.000022311 -0.000012809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119991 RMS 0.000045300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125906 RMS 0.000023037 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.06638 -0.00460 0.00943 0.01651 0.01821 Eigenvalues --- 0.02322 0.02570 0.03557 0.04461 0.04986 Eigenvalues --- 0.05476 0.05856 0.06213 0.06391 0.07054 Eigenvalues --- 0.07731 0.07782 0.08168 0.08282 0.08434 Eigenvalues --- 0.09149 0.10104 0.13457 0.14943 0.15186 Eigenvalues --- 0.19118 0.19214 0.20474 0.26530 0.31872 Eigenvalues --- 0.36029 0.36357 0.36776 0.36879 0.36976 Eigenvalues --- 0.37102 0.37156 0.37586 0.38799 0.39022 Eigenvalues --- 0.40654 0.448351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D26 D1 1 0.62650 -0.46628 -0.14588 -0.13873 0.13746 R9 D28 A34 R4 R1 1 0.13286 -0.13207 -0.12951 0.12832 -0.12714 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00492 -0.12714 -0.00001 -0.06638 2 R2 -0.04899 0.00626 -0.00004 -0.00460 3 R3 -0.02663 0.00401 -0.00001 0.00943 4 R4 -0.05267 0.12832 0.00001 0.01651 5 R5 0.00132 -0.00947 -0.00001 0.01821 6 R6 0.44972 -0.46628 0.00000 0.02322 7 R7 0.00123 0.00079 0.00000 0.02570 8 R8 0.00209 0.00225 -0.00003 0.03557 9 R9 -0.06415 0.13286 0.00000 0.04461 10 R10 0.00096 0.00152 -0.00001 0.04986 11 R11 0.00065 0.00269 0.00002 0.05476 12 R12 0.02133 -0.14588 0.00000 0.05856 13 R13 0.00172 -0.00413 -0.00001 0.06213 14 R14 0.00407 -0.00756 0.00001 0.06391 15 R15 0.00308 -0.00394 -0.00002 0.07054 16 R16 -0.43083 0.62650 -0.00001 0.07731 17 R17 -0.16025 -0.02585 0.00000 0.07782 18 R18 -0.19378 -0.04522 0.00001 0.08168 19 A1 -0.10740 0.07159 0.00000 0.08282 20 A2 -0.15391 0.05741 0.00000 0.08434 21 A3 0.17802 -0.01663 -0.00002 0.09149 22 A4 -0.05289 0.03826 0.00000 0.10104 23 A5 0.04558 -0.02164 -0.00004 0.13457 24 A6 0.00852 -0.00549 0.00000 0.14943 25 A7 -0.06452 0.07591 0.00001 0.15186 26 A8 0.06890 -0.03478 0.00000 0.19118 27 A9 0.01770 -0.02966 0.00000 0.19214 28 A10 -0.10277 -0.00518 -0.00002 0.20474 29 A11 0.00756 0.05290 0.00008 0.26530 30 A12 -0.00582 0.00157 0.00000 0.31872 31 A13 -0.08750 0.10141 0.00000 0.36029 32 A14 -0.01601 0.07418 0.00000 0.36357 33 A15 -0.03272 -0.00815 0.00000 0.36776 34 A16 0.02867 -0.03957 0.00000 0.36879 35 A17 0.03732 -0.03418 0.00000 0.36976 36 A18 0.00446 -0.01218 0.00000 0.37102 37 A19 -0.00124 0.02669 0.00000 0.37156 38 A20 0.00528 -0.02315 -0.00005 0.37586 39 A21 -0.00538 0.00040 0.00003 0.38799 40 A22 -0.02496 0.04440 -0.00004 0.39022 41 A23 -0.02679 0.04672 0.00002 0.40654 42 A24 -0.01702 0.02278 -0.00018 0.44835 43 A25 0.14554 -0.10621 0.000001000.00000 44 A26 -0.04226 -0.12022 0.000001000.00000 45 A27 0.07075 0.00297 0.000001000.00000 46 A28 -0.08800 0.02014 0.000001000.00000 47 A29 0.01347 0.02441 0.000001000.00000 48 A30 0.08207 -0.01973 0.000001000.00000 49 A31 0.07768 0.00571 0.000001000.00000 50 A32 0.00289 -0.02633 0.000001000.00000 51 A33 0.03612 -0.09804 0.000001000.00000 52 A34 0.05048 -0.12951 0.000001000.00000 53 A35 0.04872 0.00257 0.000001000.00000 54 D1 0.02043 0.13746 0.000001000.00000 55 D2 0.01409 0.10578 0.000001000.00000 56 D3 0.13863 -0.08880 0.000001000.00000 57 D4 0.13229 -0.12048 0.000001000.00000 58 D5 0.09225 -0.05080 0.000001000.00000 59 D6 0.23274 -0.08113 0.000001000.00000 60 D7 0.06858 0.04758 0.000001000.00000 61 D8 0.10616 -0.02242 0.000001000.00000 62 D9 0.24665 -0.05276 0.000001000.00000 63 D10 0.08249 0.07596 0.000001000.00000 64 D11 -0.00905 0.00346 0.000001000.00000 65 D12 0.00164 0.00055 0.000001000.00000 66 D13 -0.00139 0.00403 0.000001000.00000 67 D14 -0.00227 -0.00671 0.000001000.00000 68 D15 0.00842 -0.00962 0.000001000.00000 69 D16 0.00539 -0.00614 0.000001000.00000 70 D17 -0.01892 0.00639 0.000001000.00000 71 D18 -0.00823 0.00348 0.000001000.00000 72 D19 -0.01126 0.00696 0.000001000.00000 73 D20 0.00702 0.03775 0.000001000.00000 74 D21 0.01214 0.02628 0.000001000.00000 75 D22 0.06876 -0.09781 0.000001000.00000 76 D23 0.07388 -0.10927 0.000001000.00000 77 D24 -0.07750 0.08263 0.000001000.00000 78 D25 -0.07238 0.07117 0.000001000.00000 79 D26 0.01164 -0.13873 0.000001000.00000 80 D27 -0.13496 0.10245 0.000001000.00000 81 D28 0.00869 -0.13207 0.000001000.00000 82 D29 -0.13790 0.10912 0.000001000.00000 83 D30 0.02156 -0.04518 0.000001000.00000 84 D31 0.01521 -0.07685 0.000001000.00000 85 D32 -0.02198 0.00713 0.000001000.00000 86 D33 -0.01661 0.01470 0.000001000.00000 87 D34 -0.01656 0.02058 0.000001000.00000 88 D35 -0.12182 0.02917 0.000001000.00000 89 D36 -0.11644 0.03674 0.000001000.00000 90 D37 -0.11639 0.04262 0.000001000.00000 91 D38 0.05969 -0.01498 0.000001000.00000 92 D39 0.06506 -0.00740 0.000001000.00000 93 D40 0.06511 -0.00152 0.000001000.00000 94 D41 0.22455 -0.02146 0.000001000.00000 95 D42 0.06039 0.10725 0.000001000.00000 96 D43 0.12775 -0.00746 0.000001000.00000 97 D44 -0.03641 0.12125 0.000001000.00000 98 D45 -0.06163 0.05894 0.000001000.00000 99 D46 -0.06457 0.06560 0.000001000.00000 RFO step: Lambda0=2.932057840D-09 Lambda=-4.59995772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03623353 RMS(Int)= 0.00060155 Iteration 2 RMS(Cart)= 0.00071003 RMS(Int)= 0.00018170 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61089 -0.00004 0.00000 -0.00471 -0.00476 2.60612 R2 2.03011 0.00000 0.00000 -0.00004 -0.00004 2.03007 R3 2.02948 0.00002 0.00000 0.00152 0.00158 2.03105 R4 2.61059 -0.00005 0.00000 -0.00556 -0.00561 2.60498 R5 2.03406 -0.00001 0.00000 0.00125 0.00125 2.03530 R6 4.04323 0.00008 0.00000 -0.00560 -0.00558 4.03765 R7 2.02948 -0.00001 0.00000 -0.00057 -0.00057 2.02891 R8 2.03004 0.00000 0.00000 0.00018 0.00018 2.03022 R9 2.61062 -0.00006 0.00000 -0.01004 -0.00998 2.60064 R10 2.03004 0.00000 0.00000 0.00071 0.00071 2.03075 R11 2.02945 -0.00001 0.00000 -0.00125 -0.00125 2.02820 R12 2.61087 -0.00013 0.00000 -0.01298 -0.01299 2.59788 R13 2.03401 0.00000 0.00000 0.00078 0.00078 2.03479 R14 2.03006 0.00000 0.00000 -0.00054 -0.00054 2.02953 R15 2.02944 -0.00001 0.00000 -0.00117 -0.00117 2.02827 R16 4.04274 0.00004 0.00000 0.00404 0.00401 4.04675 R17 4.00684 -0.00003 0.00000 -0.00275 -0.00274 4.00409 R18 4.02214 -0.00004 0.00000 0.00074 0.00074 4.02288 A1 2.07450 0.00000 0.00000 0.00130 0.00134 2.07584 A2 2.08823 -0.00001 0.00000 0.00325 0.00325 2.09149 A3 2.00128 0.00000 0.00000 -0.00148 -0.00150 1.99978 A4 2.12353 0.00001 0.00000 0.00072 0.00052 2.12404 A5 2.05010 -0.00002 0.00000 -0.00573 -0.00563 2.04447 A6 2.04972 0.00001 0.00000 0.00500 0.00507 2.05479 A7 1.80438 -0.00001 0.00000 0.00365 0.00290 1.80728 A8 2.08797 0.00001 0.00000 -0.00477 -0.00461 2.08336 A9 2.07440 0.00000 0.00000 0.00345 0.00344 2.07785 A10 1.76435 0.00000 0.00000 0.00108 0.00145 1.76580 A11 1.59542 -0.00001 0.00000 -0.00667 -0.00641 1.58901 A12 2.00149 0.00000 0.00000 0.00241 0.00233 2.00382 A13 1.80429 0.00001 0.00000 0.00021 -0.00042 1.80386 A14 1.59520 -0.00002 0.00000 0.00879 0.00892 1.60412 A15 1.76421 0.00001 0.00000 -0.00835 -0.00804 1.75617 A16 2.07414 0.00001 0.00000 -0.00099 -0.00092 2.07322 A17 2.08836 -0.00002 0.00000 -0.00205 -0.00201 2.08635 A18 2.00158 0.00001 0.00000 0.00308 0.00306 2.00464 A19 2.12327 0.00001 0.00000 -0.00204 -0.00227 2.12101 A20 2.05017 -0.00001 0.00000 0.00158 0.00165 2.05182 A21 2.05008 -0.00001 0.00000 0.00003 0.00011 2.05019 A22 2.07386 0.00001 0.00000 0.00737 0.00742 2.08128 A23 2.08858 -0.00003 0.00000 -0.01224 -0.01215 2.07643 A24 2.00169 0.00000 0.00000 0.00160 0.00156 2.00326 A25 1.80465 -0.00001 0.00000 -0.00583 -0.00642 1.79823 A26 1.59525 0.00000 0.00000 0.00441 0.00448 1.59973 A27 1.76391 0.00003 0.00000 -0.00441 -0.00397 1.75995 A28 1.73076 0.00001 0.00000 -0.00446 -0.00454 1.72622 A29 2.57575 0.00003 0.00000 0.00098 0.00067 2.57641 A30 2.49279 -0.00001 0.00000 -0.00230 -0.00238 2.49041 A31 0.87932 0.00001 0.00000 0.00013 0.00013 0.87946 A32 1.61396 -0.00003 0.00000 -0.00309 -0.00295 1.61100 A33 1.80416 0.00004 0.00000 0.00609 0.00543 1.80959 A34 1.59578 -0.00002 0.00000 -0.00516 -0.00503 1.59075 A35 1.76365 0.00001 0.00000 0.00626 0.00664 1.77029 D1 -0.60226 0.00000 0.00000 0.02388 0.02384 -0.57841 D2 2.91350 0.00000 0.00000 0.02291 0.02297 2.93647 D3 3.07105 0.00001 0.00000 0.01802 0.01787 3.08892 D4 0.30362 0.00001 0.00000 0.01705 0.01700 0.32062 D5 -1.13078 0.00002 0.00000 0.03057 0.03063 -1.10015 D6 -3.07286 0.00002 0.00000 0.02894 0.02900 -3.04386 D7 0.60069 0.00001 0.00000 0.02596 0.02589 0.62658 D8 1.63673 0.00002 0.00000 0.02935 0.02932 1.66605 D9 -0.30535 0.00002 0.00000 0.02772 0.02769 -0.27766 D10 -2.91498 0.00000 0.00000 0.02475 0.02458 -2.89040 D11 0.00137 -0.00001 0.00000 -0.06199 -0.06208 -0.06070 D12 2.09781 0.00000 0.00000 -0.06045 -0.06050 2.03730 D13 -2.16962 0.00000 0.00000 -0.05629 -0.05634 -2.22596 D14 2.17204 0.00000 0.00000 -0.06533 -0.06538 2.10666 D15 -2.01471 0.00001 0.00000 -0.06379 -0.06381 -2.07852 D16 0.00105 0.00001 0.00000 -0.05963 -0.05965 -0.05860 D17 -2.09541 0.00000 0.00000 -0.06426 -0.06428 -2.15969 D18 0.00102 0.00001 0.00000 -0.06272 -0.06271 -0.06169 D19 2.01678 0.00001 0.00000 -0.05855 -0.05855 1.95823 D20 1.13010 -0.00003 0.00000 0.02808 0.02786 1.15796 D21 -1.63793 -0.00001 0.00000 0.02937 0.02931 -1.60862 D22 -0.60097 -0.00002 0.00000 0.01784 0.01781 -0.58316 D23 2.91418 0.00000 0.00000 0.01913 0.01926 2.93344 D24 3.07211 -0.00002 0.00000 0.01685 0.01662 3.08874 D25 0.30408 0.00000 0.00000 0.01813 0.01808 0.32215 D26 0.59984 0.00003 0.00000 0.03031 0.03033 0.63018 D27 -3.07309 0.00000 0.00000 0.02411 0.02436 -3.04873 D28 -2.91529 0.00002 0.00000 0.02934 0.02920 -2.88609 D29 -0.30504 -0.00001 0.00000 0.02314 0.02322 -0.28181 D30 1.12921 -0.00001 0.00000 0.02607 0.02578 1.15499 D31 -1.63822 -0.00001 0.00000 0.02510 0.02491 -1.61332 D32 0.00203 -0.00001 0.00000 -0.05905 -0.05904 -0.05702 D33 -2.09426 -0.00002 0.00000 -0.06625 -0.06621 -2.16047 D34 2.17299 -0.00002 0.00000 -0.06747 -0.06745 2.10554 D35 2.09891 -0.00001 0.00000 -0.05740 -0.05743 2.04147 D36 0.00262 -0.00002 0.00000 -0.06459 -0.06460 -0.06198 D37 -2.01332 -0.00002 0.00000 -0.06582 -0.06584 -2.07916 D38 -2.16885 0.00000 0.00000 -0.05844 -0.05844 -2.22729 D39 2.01805 -0.00001 0.00000 -0.06563 -0.06561 1.95244 D40 0.00211 -0.00001 0.00000 -0.06686 -0.06684 -0.06474 D41 2.95286 0.00002 0.00000 0.03829 0.03840 2.99126 D42 0.34323 0.00000 0.00000 0.03531 0.03528 0.37851 D43 -3.01518 0.00002 0.00000 0.01422 0.01438 -3.00079 D44 0.65838 0.00000 0.00000 0.01125 0.01127 0.66965 D45 -1.13175 0.00003 0.00000 0.03037 0.03059 -1.10116 D46 1.63630 0.00002 0.00000 0.02940 0.02945 1.66575 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.114132 0.001800 NO RMS Displacement 0.036221 0.001200 NO Predicted change in Energy=-2.190390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796192 0.235787 0.230770 2 6 0 -1.293312 -0.195990 1.440151 3 6 0 -0.710997 0.675776 2.335243 4 6 0 0.991580 1.415978 1.277635 5 6 0 0.965725 0.707555 0.098063 6 6 0 -0.043620 0.876443 -0.819869 7 1 0 -2.229980 1.216612 0.168601 8 1 0 -1.044939 -1.240625 1.524159 9 1 0 1.527017 -0.210371 0.055793 10 1 0 -0.462287 1.854691 -0.965406 11 1 0 -0.070720 0.242235 -1.685344 12 1 0 -2.200030 -0.476588 -0.465364 13 1 0 -0.251090 0.288054 3.224560 14 1 0 -1.108735 1.669293 2.429826 15 1 0 0.606409 2.419156 1.287340 16 1 0 1.767953 1.223844 1.993353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379102 0.000000 3 C 2.408328 1.378497 0.000000 4 C 3.203193 2.800996 2.136633 0.000000 5 C 2.805060 2.778640 2.795958 1.376198 0.000000 6 C 2.141447 2.796343 3.231159 2.400470 1.374737 7 H 1.074269 2.118875 2.700769 3.412938 3.236765 8 H 2.101672 1.077037 2.107597 3.356445 3.141962 9 H 3.357587 3.141800 3.315095 2.103474 1.076765 10 H 2.414744 3.268424 3.513684 2.708769 2.118043 11 H 2.578525 3.384596 4.094268 3.359375 2.114541 12 H 1.074787 2.128817 3.374694 4.099539 3.426609 13 H 3.369399 2.122414 1.073652 2.570400 3.381065 14 H 2.713555 2.119624 1.074346 2.408949 3.265799 15 H 3.414079 3.235936 2.423435 1.074624 2.114962 16 H 4.097082 3.419547 2.561730 1.073277 2.121850 6 7 8 9 10 6 C 0.000000 7 H 2.423419 0.000000 8 H 3.313471 3.046288 0.000000 9 H 2.101154 4.020452 3.135679 0.000000 10 H 1.073979 2.194960 4.014772 3.043791 0.000000 11 H 1.073314 3.008143 3.667273 2.406070 1.808771 12 H 2.570306 1.808241 2.424085 3.772712 2.950365 13 H 4.092268 3.757275 2.420417 3.667584 4.478255 14 H 3.510499 2.564225 3.048265 4.014519 3.461195 15 H 2.691251 3.277620 4.022068 3.046086 2.556482 16 H 3.364030 4.394683 3.769099 2.422635 3.758483 11 12 13 14 15 11 H 0.000000 12 H 2.557151 0.000000 13 H 4.913430 4.242474 0.000000 14 H 4.477566 3.765350 1.809690 0.000000 15 H 3.746244 4.396977 3.004950 2.193009 0.000000 16 H 4.228130 4.968063 2.543247 2.943513 1.810086 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 1.038150 -1.222651 0.205884 2 6 0 1.388948 -0.040783 -0.412220 3 6 0 1.100498 1.184228 0.150275 4 6 0 -1.035123 1.219067 0.206036 5 6 0 -1.388477 0.041409 -0.412175 6 6 0 -1.102149 -1.179823 0.150416 7 1 0 1.040513 -1.268557 1.279170 8 1 0 1.566322 -0.075436 -1.473985 9 1 0 -1.565992 0.069790 -1.473827 10 1 0 -1.153463 -1.291031 1.217389 11 1 0 -1.318407 -2.071961 -0.405754 12 1 0 1.234235 -2.159980 -0.282103 13 1 0 1.308795 2.080099 -0.403579 14 1 0 1.149721 1.292612 1.218006 15 1 0 -1.042208 1.262267 1.279768 16 1 0 -1.230597 2.153515 -0.284391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611983 3.7624288 2.3890677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2221716076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602554852 A.U. after 14 cycles Convg = 0.8126D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001495130 -0.000420285 -0.001801976 2 6 -0.001064086 -0.002933712 -0.001906036 3 6 0.002118179 0.002349351 0.001970416 4 6 0.001554118 0.001997973 0.004566893 5 6 0.003002823 -0.002982487 0.000618515 6 6 -0.003591027 0.000138256 -0.005714527 7 1 -0.000071088 0.000081621 0.000189876 8 1 0.000180146 0.000523801 0.000474179 9 1 0.000000464 0.000262030 0.000273872 10 1 -0.000390808 -0.000031310 0.000385653 11 1 -0.000902998 0.000320430 -0.001126877 12 1 0.000586743 0.000281335 0.000347441 13 1 -0.000414125 0.000352810 0.000697002 14 1 0.000070183 -0.000184648 0.000000859 15 1 0.000239795 -0.000137930 0.000232120 16 1 0.000176811 0.000382766 0.000792591 ------------------------------------------------------------------- Cartesian Forces: Max 0.005714527 RMS 0.001642935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007393966 RMS 0.001112563 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.06548 0.00191 0.00765 0.01589 0.01823 Eigenvalues --- 0.02309 0.02518 0.03498 0.04484 0.04977 Eigenvalues --- 0.05466 0.05842 0.06210 0.06399 0.07047 Eigenvalues --- 0.07705 0.07773 0.08171 0.08280 0.08444 Eigenvalues --- 0.09181 0.10118 0.13381 0.14933 0.15196 Eigenvalues --- 0.19126 0.19197 0.20457 0.26079 0.31854 Eigenvalues --- 0.36029 0.36357 0.36777 0.36880 0.36976 Eigenvalues --- 0.37101 0.37156 0.37700 0.38795 0.38935 Eigenvalues --- 0.40659 0.451461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R9 D1 1 0.63345 -0.45515 -0.13854 0.13810 0.13503 A34 D26 R4 D28 R1 1 -0.13304 -0.13283 0.13054 -0.12965 -0.12685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00381 -0.12685 0.00046 -0.06548 2 R2 -0.04903 0.00601 0.00053 0.00191 3 R3 -0.02679 0.00381 0.00043 0.00765 4 R4 -0.05235 0.13054 0.00013 0.01589 5 R5 0.00130 -0.00985 0.00010 0.01823 6 R6 0.45028 -0.45515 0.00001 0.02309 7 R7 0.00121 0.00067 -0.00033 0.02518 8 R8 0.00207 0.00183 0.00036 0.03498 9 R9 -0.06310 0.13810 -0.00013 0.04484 10 R10 0.00095 0.00117 -0.00007 0.04977 11 R11 0.00065 0.00324 -0.00020 0.05466 12 R12 0.02183 -0.13854 -0.00002 0.05842 13 R13 0.00170 -0.00395 0.00025 0.06210 14 R14 0.00409 -0.00750 -0.00032 0.06399 15 R15 0.00312 -0.00314 0.00039 0.07047 16 R16 -0.42976 0.63345 0.00044 0.07705 17 R17 -0.16170 -0.02763 0.00034 0.07773 18 R18 -0.19551 -0.04629 0.00045 0.08171 19 A1 -0.10793 0.07014 -0.00049 0.08280 20 A2 -0.15487 0.05660 -0.00033 0.08444 21 A3 0.18080 -0.01677 0.00049 0.09181 22 A4 -0.05010 0.03972 0.00077 0.10118 23 A5 0.04431 -0.02420 0.00048 0.13381 24 A6 0.00728 -0.00471 -0.00027 0.14933 25 A7 -0.06580 0.07684 -0.00013 0.15196 26 A8 0.06819 -0.03215 0.00058 0.19126 27 A9 0.01800 -0.03172 -0.00007 0.19197 28 A10 -0.10204 -0.00483 0.00163 0.20457 29 A11 0.00827 0.05214 0.00219 0.26079 30 A12 -0.00596 0.00081 0.00057 0.31854 31 A13 -0.08877 0.10251 0.00028 0.36029 32 A14 -0.01516 0.07092 0.00001 0.36357 33 A15 -0.03253 -0.00589 0.00014 0.36777 34 A16 0.02838 -0.03804 -0.00020 0.36880 35 A17 0.03742 -0.03473 0.00014 0.36976 36 A18 0.00466 -0.01321 -0.00009 0.37101 37 A19 -0.00393 0.03298 -0.00005 0.37156 38 A20 0.00704 -0.02752 -0.00379 0.37700 39 A21 -0.00413 -0.00233 -0.00065 0.38795 40 A22 -0.02647 0.04834 -0.00219 0.38935 41 A23 -0.02611 0.04523 -0.00028 0.40659 42 A24 -0.01722 0.02182 0.00955 0.45146 43 A25 0.14427 -0.10527 0.000001000.00000 44 A26 -0.04180 -0.11817 0.000001000.00000 45 A27 0.07053 0.00225 0.000001000.00000 46 A28 -0.08622 0.02293 0.000001000.00000 47 A29 0.01537 0.02712 0.000001000.00000 48 A30 0.08161 -0.02375 0.000001000.00000 49 A31 0.07897 0.00590 0.000001000.00000 50 A32 0.00214 -0.02991 0.000001000.00000 51 A33 0.03516 -0.09614 0.000001000.00000 52 A34 0.05184 -0.13304 0.000001000.00000 53 A35 0.04860 0.00465 0.000001000.00000 54 D1 0.02153 0.13503 0.000001000.00000 55 D2 0.01458 0.10430 0.000001000.00000 56 D3 0.13986 -0.09022 0.000001000.00000 57 D4 0.13291 -0.12095 0.000001000.00000 58 D5 0.09028 -0.04565 0.000001000.00000 59 D6 0.23046 -0.07792 0.000001000.00000 60 D7 0.06660 0.05207 0.000001000.00000 61 D8 0.10471 -0.01865 0.000001000.00000 62 D9 0.24490 -0.05092 0.000001000.00000 63 D10 0.08103 0.07907 0.000001000.00000 64 D11 -0.00672 -0.00479 0.000001000.00000 65 D12 0.00273 -0.00548 0.000001000.00000 66 D13 -0.00004 -0.00387 0.000001000.00000 67 D14 -0.00129 -0.01143 0.000001000.00000 68 D15 0.00816 -0.01212 0.000001000.00000 69 D16 0.00539 -0.01051 0.000001000.00000 70 D17 -0.01722 0.00071 0.000001000.00000 71 D18 -0.00777 0.00002 0.000001000.00000 72 D19 -0.01053 0.00163 0.000001000.00000 73 D20 0.00799 0.03346 0.000001000.00000 74 D21 0.01183 0.02511 0.000001000.00000 75 D22 0.06961 -0.09946 0.000001000.00000 76 D23 0.07345 -0.10782 0.000001000.00000 77 D24 -0.07657 0.08116 0.000001000.00000 78 D25 -0.07273 0.07280 0.000001000.00000 79 D26 0.00934 -0.13283 0.000001000.00000 80 D27 -0.13704 0.10713 0.000001000.00000 81 D28 0.00779 -0.12965 0.000001000.00000 82 D29 -0.13858 0.11031 0.000001000.00000 83 D30 0.02307 -0.04553 0.000001000.00000 84 D31 0.01612 -0.07625 0.000001000.00000 85 D32 -0.02369 0.00336 0.000001000.00000 86 D33 -0.01721 0.00814 0.000001000.00000 87 D34 -0.01742 0.01626 0.000001000.00000 88 D35 -0.12357 0.02494 0.000001000.00000 89 D36 -0.11709 0.02973 0.000001000.00000 90 D37 -0.11729 0.03785 0.000001000.00000 91 D38 0.06109 -0.01865 0.000001000.00000 92 D39 0.06757 -0.01387 0.000001000.00000 93 D40 0.06737 -0.00575 0.000001000.00000 94 D41 0.22301 -0.01912 0.000001000.00000 95 D42 0.05914 0.11086 0.000001000.00000 96 D43 0.12255 -0.00315 0.000001000.00000 97 D44 -0.04132 0.12684 0.000001000.00000 98 D45 -0.06500 0.06814 0.000001000.00000 99 D46 -0.06655 0.07132 0.000001000.00000 RFO step: Lambda0=3.192552078D-06 Lambda=-4.67648881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02833636 RMS(Int)= 0.00036903 Iteration 2 RMS(Cart)= 0.00043216 RMS(Int)= 0.00011181 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60612 0.00127 0.00000 0.00474 0.00471 2.61083 R2 2.03007 -0.00021 0.00000 0.00006 0.00006 2.03014 R3 2.03105 -0.00090 0.00000 -0.00151 -0.00147 2.02958 R4 2.60498 0.00447 0.00000 0.00640 0.00636 2.61135 R5 2.03530 -0.00043 0.00000 -0.00114 -0.00114 2.03416 R6 4.03765 -0.00011 0.00000 0.00483 0.00485 4.04250 R7 2.02891 0.00027 0.00000 0.00062 0.00062 2.02953 R8 2.03022 -0.00020 0.00000 -0.00023 -0.00023 2.02999 R9 2.60064 0.00557 0.00000 0.01052 0.01056 2.61120 R10 2.03075 -0.00021 0.00000 -0.00066 -0.00066 2.03009 R11 2.02820 0.00059 0.00000 0.00131 0.00131 2.02951 R12 2.59788 0.00739 0.00000 0.01435 0.01433 2.61221 R13 2.03479 -0.00023 0.00000 -0.00071 -0.00071 2.03409 R14 2.02953 0.00007 0.00000 0.00050 0.00050 2.03002 R15 2.02827 0.00074 0.00000 0.00136 0.00136 2.02963 R16 4.04675 0.00013 0.00000 -0.00545 -0.00547 4.04127 R17 4.00409 0.00044 0.00000 0.00271 0.00272 4.00681 R18 4.02288 0.00036 0.00000 -0.00040 -0.00040 4.02248 A1 2.07584 -0.00045 0.00000 -0.00137 -0.00134 2.07450 A2 2.09149 -0.00003 0.00000 -0.00298 -0.00299 2.08850 A3 1.99978 0.00041 0.00000 0.00126 0.00124 2.00102 A4 2.12404 0.00066 0.00000 0.00042 0.00029 2.12433 A5 2.04447 0.00012 0.00000 0.00420 0.00427 2.04873 A6 2.05479 -0.00071 0.00000 -0.00492 -0.00488 2.04990 A7 1.80728 0.00042 0.00000 -0.00108 -0.00154 1.80574 A8 2.08336 0.00003 0.00000 0.00335 0.00345 2.08682 A9 2.07785 0.00000 0.00000 -0.00257 -0.00258 2.07527 A10 1.76580 -0.00028 0.00000 -0.00100 -0.00079 1.76501 A11 1.58901 0.00006 0.00000 0.00575 0.00592 1.59493 A12 2.00382 -0.00015 0.00000 -0.00277 -0.00282 2.00100 A13 1.80386 -0.00088 0.00000 0.00028 -0.00010 1.80377 A14 1.60412 0.00009 0.00000 -0.00716 -0.00709 1.59704 A15 1.75617 0.00033 0.00000 0.00649 0.00667 1.76284 A16 2.07322 -0.00013 0.00000 0.00017 0.00023 2.07345 A17 2.08635 0.00070 0.00000 0.00295 0.00296 2.08931 A18 2.00464 -0.00036 0.00000 -0.00329 -0.00330 2.00134 A19 2.12101 0.00091 0.00000 0.00285 0.00273 2.12373 A20 2.05182 -0.00061 0.00000 -0.00208 -0.00203 2.04979 A21 2.05019 -0.00026 0.00000 -0.00028 -0.00023 2.04996 A22 2.08128 -0.00008 0.00000 -0.00596 -0.00594 2.07534 A23 2.07643 0.00096 0.00000 0.01051 0.01058 2.08701 A24 2.00326 -0.00042 0.00000 -0.00229 -0.00232 2.00094 A25 1.79823 0.00086 0.00000 0.00663 0.00629 1.80452 A26 1.59973 -0.00020 0.00000 -0.00252 -0.00249 1.59724 A27 1.75995 -0.00056 0.00000 0.00185 0.00214 1.76208 A28 1.72622 0.00064 0.00000 0.00482 0.00478 1.73100 A29 2.57641 0.00040 0.00000 0.00038 0.00017 2.57658 A30 2.49041 0.00012 0.00000 0.00162 0.00156 2.49197 A31 0.87946 -0.00023 0.00000 -0.00022 -0.00022 0.87924 A32 1.61100 0.00035 0.00000 0.00202 0.00211 1.61311 A33 1.80959 -0.00129 0.00000 -0.00375 -0.00416 1.80543 A34 1.59075 0.00023 0.00000 0.00376 0.00384 1.59458 A35 1.77029 0.00014 0.00000 -0.00528 -0.00505 1.76524 D1 -0.57841 -0.00007 0.00000 -0.02137 -0.02140 -0.59981 D2 2.93647 -0.00012 0.00000 -0.01945 -0.01942 2.91705 D3 3.08892 -0.00005 0.00000 -0.01528 -0.01537 3.07355 D4 0.32062 -0.00010 0.00000 -0.01335 -0.01339 0.30722 D5 -1.10015 -0.00039 0.00000 -0.02266 -0.02265 -1.12280 D6 -3.04386 -0.00036 0.00000 -0.02227 -0.02224 -3.06610 D7 0.62658 -0.00007 0.00000 -0.01732 -0.01738 0.60920 D8 1.66605 -0.00018 0.00000 -0.02273 -0.02276 1.64329 D9 -0.27766 -0.00014 0.00000 -0.02233 -0.02236 -0.30002 D10 -2.89040 0.00015 0.00000 -0.01739 -0.01749 -2.90790 D11 -0.06070 0.00039 0.00000 0.04840 0.04834 -0.01237 D12 2.03730 0.00013 0.00000 0.04653 0.04649 2.08379 D13 -2.22596 -0.00017 0.00000 0.04237 0.04233 -2.18363 D14 2.10666 0.00048 0.00000 0.05124 0.05119 2.15785 D15 -2.07852 0.00022 0.00000 0.04936 0.04935 -2.02917 D16 -0.05860 -0.00008 0.00000 0.04521 0.04519 -0.01341 D17 -2.15969 0.00031 0.00000 0.04959 0.04956 -2.11014 D18 -0.06169 0.00005 0.00000 0.04771 0.04771 -0.01398 D19 1.95823 -0.00026 0.00000 0.04355 0.04355 2.00179 D20 1.15796 -0.00035 0.00000 -0.02272 -0.02286 1.13511 D21 -1.60862 -0.00043 0.00000 -0.02412 -0.02415 -1.63277 D22 -0.58316 0.00010 0.00000 -0.01443 -0.01445 -0.59761 D23 2.93344 0.00002 0.00000 -0.01583 -0.01575 2.91769 D24 3.08874 -0.00023 0.00000 -0.01310 -0.01324 3.07550 D25 0.32215 -0.00031 0.00000 -0.01450 -0.01454 0.30762 D26 0.63018 -0.00064 0.00000 -0.02295 -0.02294 0.60724 D27 -3.04873 0.00015 0.00000 -0.01906 -0.01891 -3.06764 D28 -2.88609 -0.00064 0.00000 -0.02192 -0.02201 -2.90810 D29 -0.28181 0.00015 0.00000 -0.01803 -0.01798 -0.29980 D30 1.15499 0.00005 0.00000 -0.02084 -0.02104 1.13395 D31 -1.61332 0.00000 0.00000 -0.01892 -0.01906 -1.63237 D32 -0.05702 0.00001 0.00000 0.04577 0.04576 -0.01125 D33 -2.16047 0.00024 0.00000 0.05150 0.05152 -2.10895 D34 2.10554 0.00060 0.00000 0.05361 0.05362 2.15915 D35 2.04147 -0.00038 0.00000 0.04474 0.04471 2.08618 D36 -0.06198 -0.00015 0.00000 0.05048 0.05047 -0.01151 D37 -2.07916 0.00022 0.00000 0.05258 0.05257 -2.02660 D38 -2.22729 -0.00007 0.00000 0.04569 0.04568 -2.18161 D39 1.95244 0.00016 0.00000 0.05143 0.05144 2.00388 D40 -0.06474 0.00053 0.00000 0.05353 0.05354 -0.01120 D41 2.99126 -0.00042 0.00000 -0.03078 -0.03072 2.96054 D42 0.37851 -0.00013 0.00000 -0.02583 -0.02585 0.35266 D43 -3.00079 -0.00031 0.00000 -0.00971 -0.00960 -3.01040 D44 0.66965 -0.00002 0.00000 -0.00476 -0.00474 0.66491 D45 -1.10116 -0.00011 0.00000 -0.02315 -0.02302 -1.12418 D46 1.66575 -0.00011 0.00000 -0.02212 -0.02209 1.64367 Item Value Threshold Converged? Maximum Force 0.007394 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.087904 0.001800 NO RMS Displacement 0.028338 0.001200 NO Predicted change in Energy=-2.451629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791815 0.213188 0.223463 2 6 0 -1.291025 -0.196277 1.444260 3 6 0 -0.719523 0.696030 2.331235 4 6 0 1.009801 1.398476 1.286158 5 6 0 0.965127 0.703963 0.092430 6 6 0 -0.054688 0.895086 -0.820951 7 1 0 -2.251163 1.181540 0.149856 8 1 0 -1.031393 -1.235618 1.549469 9 1 0 1.517286 -0.218170 0.034017 10 1 0 -0.475355 1.877319 -0.931648 11 1 0 -0.093674 0.288751 -1.706608 12 1 0 -2.171833 -0.516507 -0.466916 13 1 0 -0.278512 0.330993 3.239912 14 1 0 -1.117568 1.691751 2.394918 15 1 0 0.648449 2.409865 1.310322 16 1 0 1.782670 1.181456 1.999594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381593 0.000000 3 C 2.413639 1.381865 0.000000 4 C 3.222310 2.803932 2.139200 0.000000 5 C 2.803348 2.779947 2.801849 1.381786 0.000000 6 C 2.138550 2.801925 3.227678 2.413804 1.382322 7 H 1.074301 2.120313 2.709254 3.460077 3.252061 8 H 2.106080 1.076433 2.107057 3.342792 3.141820 9 H 3.342470 3.142591 3.334109 2.106879 1.076392 10 H 2.415922 3.257309 3.478717 2.711761 2.121436 11 H 2.571880 3.405418 4.106305 3.377246 2.128378 12 H 1.074007 2.128606 3.377736 4.106486 3.412175 13 H 3.376822 2.127807 1.073981 2.572241 3.404760 14 H 2.712190 2.120964 1.074223 2.416828 3.258035 15 H 3.458546 3.251381 2.418851 1.074275 2.119823 16 H 4.107205 3.413817 2.570329 1.073971 2.129237 6 7 8 9 10 6 C 0.000000 7 H 2.418476 0.000000 8 H 3.333579 3.047853 0.000000 9 H 2.107465 4.021668 3.134894 0.000000 10 H 1.074243 2.192545 4.019391 3.048639 0.000000 11 H 1.074034 2.983000 3.715515 2.425270 1.808257 12 H 2.569093 1.808332 2.425599 3.734908 2.970592 13 H 4.105959 3.763406 2.424603 3.715404 4.453289 14 H 3.479397 2.566253 3.048229 4.020460 3.393068 15 H 2.707634 3.356071 4.021021 3.048015 2.563781 16 H 3.378367 4.437718 3.736819 2.427524 3.764981 11 12 13 14 15 11 H 0.000000 12 H 2.550299 0.000000 13 H 4.950152 4.247763 0.000000 14 H 4.454130 3.765364 1.808229 0.000000 15 H 3.761879 4.435788 2.984004 2.193365 0.000000 16 H 4.248943 4.960327 2.551499 2.971205 1.808464 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 1.063284 -1.210213 0.183711 2 6 0 1.390114 -0.007892 -0.413287 3 6 0 1.075439 1.203370 0.172694 4 6 0 -1.063720 1.210353 0.183883 5 6 0 -1.389787 0.008001 -0.413917 6 6 0 -1.075228 -1.203399 0.172920 7 1 0 1.086062 -1.280072 1.255496 8 1 0 1.567343 -0.014327 -1.475011 9 1 0 -1.567424 0.013874 -1.475534 10 1 0 -1.106444 -1.285420 1.243572 11 1 0 -1.283019 -2.116810 -0.352487 12 1 0 1.267136 -2.131297 -0.329651 13 1 0 1.282948 2.116370 -0.353430 14 1 0 1.107236 1.286065 1.243257 15 1 0 -1.086079 1.278251 1.255777 16 1 0 -1.268377 2.132038 -0.328003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321839 3.7603117 2.3799146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8102870097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602795951 A.U. after 12 cycles Convg = 0.4896D-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 -0.000048226 -0.000037871 0.000022841 2 6 0.000193147 0.000108172 -0.000012543 3 6 -0.000265896 -0.000187941 -0.000064836 4 6 0.000000661 -0.000168058 -0.000476970 5 6 -0.000321867 0.000317457 -0.000039775 6 6 0.000363315 -0.000102318 0.000393983 7 1 0.000037783 0.000013685 0.000041404 8 1 0.000041303 0.000046698 0.000048806 9 1 -0.000049655 0.000002599 0.000009170 10 1 0.000036183 0.000015377 0.000125104 11 1 0.000045946 0.000052796 0.000020020 12 1 0.000015073 -0.000024761 0.000092089 13 1 -0.000054143 0.000017499 0.000028784 14 1 0.000048175 0.000045640 -0.000149289 15 1 -0.000021304 0.000006821 0.000033529 16 1 -0.000020497 -0.000105794 -0.000072318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476970 RMS 0.000145506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000636512 RMS 0.000098261 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.06533 0.00147 0.00916 0.01571 0.01819 Eigenvalues --- 0.02309 0.02517 0.03420 0.04470 0.04942 Eigenvalues --- 0.05454 0.05857 0.06194 0.06405 0.07062 Eigenvalues --- 0.07728 0.07775 0.08138 0.08267 0.08426 Eigenvalues --- 0.09145 0.10121 0.13321 0.14943 0.15190 Eigenvalues --- 0.19157 0.19196 0.20521 0.25495 0.31860 Eigenvalues --- 0.36030 0.36356 0.36777 0.36880 0.36976 Eigenvalues --- 0.37100 0.37157 0.37796 0.38720 0.38824 Eigenvalues --- 0.40649 0.454481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D1 D26 1 0.63654 -0.45460 -0.14505 0.13752 -0.13635 D28 R9 A34 R1 R4 1 -0.13336 0.13331 -0.13223 -0.12810 0.12770 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00477 -0.12810 -0.00005 -0.06533 2 R2 -0.04899 0.00586 0.00020 0.00147 3 R3 -0.02668 0.00416 -0.00008 0.00916 4 R4 -0.05259 0.12770 -0.00007 0.01571 5 R5 0.00132 -0.00946 0.00000 0.01819 6 R6 0.44995 -0.45460 0.00000 0.02309 7 R7 0.00122 0.00055 0.00004 0.02517 8 R8 0.00208 0.00192 0.00000 0.03420 9 R9 -0.06391 0.13331 0.00000 0.04470 10 R10 0.00096 0.00134 0.00001 0.04942 11 R11 0.00064 0.00266 -0.00002 0.05454 12 R12 0.02141 -0.14505 -0.00002 0.05857 13 R13 0.00172 -0.00375 0.00000 0.06194 14 R14 0.00408 -0.00750 0.00002 0.06405 15 R15 0.00309 -0.00389 0.00005 0.07062 16 R16 -0.43061 0.63654 -0.00010 0.07728 17 R17 -0.16068 -0.02834 0.00000 0.07775 18 R18 -0.19424 -0.04655 -0.00004 0.08138 19 A1 -0.10766 0.07048 -0.00001 0.08267 20 A2 -0.15419 0.05691 -0.00002 0.08426 21 A3 0.17853 -0.01609 -0.00001 0.09145 22 A4 -0.05235 0.03850 -0.00008 0.10121 23 A5 0.04531 -0.02234 0.00008 0.13321 24 A6 0.00832 -0.00546 0.00003 0.14943 25 A7 -0.06479 0.07636 -0.00004 0.15190 26 A8 0.06887 -0.03385 0.00005 0.19157 27 A9 0.01786 -0.03072 0.00002 0.19196 28 A10 -0.10267 -0.00398 -0.00010 0.20521 29 A11 0.00772 0.05165 -0.00014 0.25495 30 A12 -0.00572 0.00119 0.00000 0.31860 31 A13 -0.08770 0.10209 0.00000 0.36030 32 A14 -0.01581 0.07196 -0.00001 0.36356 33 A15 -0.03265 -0.00660 -0.00004 0.36777 34 A16 0.02858 -0.03890 0.00001 0.36880 35 A17 0.03734 -0.03482 0.00000 0.36976 36 A18 0.00451 -0.01224 0.00002 0.37100 37 A19 -0.00183 0.02776 0.00001 0.37157 38 A20 0.00566 -0.02472 0.00032 0.37796 39 A21 -0.00509 -0.00021 0.00004 0.38720 40 A22 -0.02530 0.04638 0.00004 0.38824 41 A23 -0.02666 0.04501 -0.00003 0.40649 42 A24 -0.01705 0.02272 -0.00085 0.45448 43 A25 0.14526 -0.10543 0.000001000.00000 44 A26 -0.04206 -0.11967 0.000001000.00000 45 A27 0.07092 0.00378 0.000001000.00000 46 A28 -0.08770 0.02006 0.000001000.00000 47 A29 0.01394 0.02522 0.000001000.00000 48 A30 0.08201 -0.02000 0.000001000.00000 49 A31 0.07793 0.00626 0.000001000.00000 50 A32 0.00273 -0.02710 0.000001000.00000 51 A33 0.03581 -0.09686 0.000001000.00000 52 A34 0.05079 -0.13223 0.000001000.00000 53 A35 0.04871 0.00457 0.000001000.00000 54 D1 0.02078 0.13752 0.000001000.00000 55 D2 0.01428 0.10726 0.000001000.00000 56 D3 0.13892 -0.08671 0.000001000.00000 57 D4 0.13242 -0.11697 0.000001000.00000 58 D5 0.09172 -0.04724 0.000001000.00000 59 D6 0.23214 -0.07973 0.000001000.00000 60 D7 0.06808 0.04968 0.000001000.00000 61 D8 0.10578 -0.02041 0.000001000.00000 62 D9 0.24619 -0.05289 0.000001000.00000 63 D10 0.08213 0.07652 0.000001000.00000 64 D11 -0.00858 -0.00132 0.000001000.00000 65 D12 0.00188 -0.00386 0.000001000.00000 66 D13 -0.00108 -0.00082 0.000001000.00000 67 D14 -0.00215 -0.00970 0.000001000.00000 68 D15 0.00831 -0.01224 0.000001000.00000 69 D16 0.00536 -0.00920 0.000001000.00000 70 D17 -0.01860 0.00288 0.000001000.00000 71 D18 -0.00815 0.00034 0.000001000.00000 72 D19 -0.01110 0.00339 0.000001000.00000 73 D20 0.00738 0.03697 0.000001000.00000 74 D21 0.01218 0.02899 0.000001000.00000 75 D22 0.06898 -0.09649 0.000001000.00000 76 D23 0.07379 -0.10448 0.000001000.00000 77 D24 -0.07727 0.08405 0.000001000.00000 78 D25 -0.07246 0.07607 0.000001000.00000 79 D26 0.01111 -0.13635 0.000001000.00000 80 D27 -0.13542 0.10434 0.000001000.00000 81 D28 0.00849 -0.13336 0.000001000.00000 82 D29 -0.13804 0.10734 0.000001000.00000 83 D30 0.02186 -0.04440 0.000001000.00000 84 D31 0.01536 -0.07466 0.000001000.00000 85 D32 -0.02241 0.00334 0.000001000.00000 86 D33 -0.01678 0.00956 0.000001000.00000 87 D34 -0.01679 0.01603 0.000001000.00000 88 D35 -0.12224 0.02414 0.000001000.00000 89 D36 -0.11660 0.03036 0.000001000.00000 90 D37 -0.11661 0.03683 0.000001000.00000 91 D38 0.05996 -0.01909 0.000001000.00000 92 D39 0.06560 -0.01286 0.000001000.00000 93 D40 0.06559 -0.00639 0.000001000.00000 94 D41 0.22407 -0.02025 0.000001000.00000 95 D42 0.06001 0.10916 0.000001000.00000 96 D43 0.12655 -0.00761 0.000001000.00000 97 D44 -0.03751 0.12180 0.000001000.00000 98 D45 -0.06234 0.06349 0.000001000.00000 99 D46 -0.06496 0.06649 0.000001000.00000 RFO step: Lambda0=3.431034486D-08 Lambda=-3.08049341D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01619519 RMS(Int)= 0.00011776 Iteration 2 RMS(Cart)= 0.00014121 RMS(Int)= 0.00003561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 -0.00008 0.00000 -0.00027 -0.00028 2.61055 R2 2.03014 0.00002 0.00000 -0.00008 -0.00007 2.03006 R3 2.02958 0.00001 0.00000 -0.00010 -0.00009 2.02949 R4 2.61135 -0.00035 0.00000 -0.00265 -0.00265 2.60870 R5 2.03416 -0.00003 0.00000 -0.00025 -0.00025 2.03392 R6 4.04250 0.00003 0.00000 -0.00122 -0.00122 4.04128 R7 2.02953 0.00000 0.00000 -0.00011 -0.00011 2.02942 R8 2.02999 0.00002 0.00000 0.00018 0.00018 2.03017 R9 2.61120 -0.00053 0.00000 -0.00275 -0.00275 2.60844 R10 2.03009 0.00001 0.00000 -0.00003 -0.00003 2.03005 R11 2.02951 -0.00004 0.00000 -0.00025 -0.00025 2.02926 R12 2.61221 -0.00064 0.00000 -0.00493 -0.00492 2.60729 R13 2.03409 -0.00003 0.00000 -0.00020 -0.00020 2.03389 R14 2.03002 -0.00001 0.00000 0.00006 0.00006 2.03008 R15 2.02963 -0.00005 0.00000 -0.00052 -0.00052 2.02911 R16 4.04127 0.00000 0.00000 0.00089 0.00090 4.04217 R17 4.00681 -0.00007 0.00000 0.00029 0.00028 4.00709 R18 4.02248 -0.00006 0.00000 -0.00173 -0.00172 4.02076 A1 2.07450 -0.00001 0.00000 0.00051 0.00051 2.07501 A2 2.08850 0.00001 0.00000 -0.00123 -0.00122 2.08728 A3 2.00102 0.00001 0.00000 0.00048 0.00048 2.00150 A4 2.12433 -0.00006 0.00000 -0.00151 -0.00154 2.12279 A5 2.04873 0.00005 0.00000 0.00275 0.00276 2.05149 A6 2.04990 0.00001 0.00000 -0.00014 -0.00012 2.04978 A7 1.80574 -0.00006 0.00000 -0.00265 -0.00279 1.80296 A8 2.08682 -0.00002 0.00000 0.00211 0.00213 2.08894 A9 2.07527 0.00002 0.00000 -0.00187 -0.00186 2.07341 A10 1.76501 0.00006 0.00000 -0.00122 -0.00113 1.76388 A11 1.59493 -0.00003 0.00000 0.00148 0.00150 1.59644 A12 2.00100 0.00002 0.00000 0.00099 0.00098 2.00198 A13 1.80377 0.00010 0.00000 0.00231 0.00218 1.80594 A14 1.59704 -0.00005 0.00000 -0.00385 -0.00382 1.59322 A15 1.76284 -0.00004 0.00000 0.00297 0.00304 1.76588 A16 2.07345 -0.00001 0.00000 0.00156 0.00157 2.07502 A17 2.08931 -0.00004 0.00000 -0.00292 -0.00290 2.08641 A18 2.00134 0.00004 0.00000 0.00065 0.00064 2.00198 A19 2.12373 -0.00005 0.00000 -0.00107 -0.00113 2.12261 A20 2.04979 0.00004 0.00000 0.00116 0.00118 2.05097 A21 2.04996 0.00001 0.00000 0.00038 0.00040 2.05036 A22 2.07534 -0.00003 0.00000 -0.00319 -0.00317 2.07217 A23 2.08701 -0.00005 0.00000 0.00239 0.00240 2.08941 A24 2.00094 0.00005 0.00000 0.00164 0.00164 2.00257 A25 1.80452 -0.00006 0.00000 0.00033 0.00020 1.80472 A26 1.59724 -0.00001 0.00000 -0.00358 -0.00354 1.59370 A27 1.76208 0.00005 0.00000 0.00369 0.00376 1.76585 A28 1.73100 -0.00008 0.00000 0.00007 0.00004 1.73104 A29 2.57658 -0.00006 0.00000 -0.00126 -0.00131 2.57527 A30 2.49197 0.00007 0.00000 0.00114 0.00112 2.49309 A31 0.87924 0.00003 0.00000 0.00028 0.00028 0.87951 A32 1.61311 0.00004 0.00000 0.00113 0.00115 1.61426 A33 1.80543 0.00009 0.00000 -0.00155 -0.00167 1.80376 A34 1.59458 -0.00004 0.00000 0.00241 0.00243 1.59702 A35 1.76524 0.00000 0.00000 -0.00253 -0.00247 1.76278 D1 -0.59981 0.00002 0.00000 -0.00630 -0.00630 -0.60611 D2 2.91705 0.00003 0.00000 -0.00962 -0.00961 2.90744 D3 3.07355 -0.00001 0.00000 -0.00595 -0.00598 3.06757 D4 0.30722 0.00000 0.00000 -0.00928 -0.00928 0.29794 D5 -1.12280 0.00002 0.00000 -0.01523 -0.01519 -1.13799 D6 -3.06610 -0.00001 0.00000 -0.01286 -0.01283 -3.07893 D7 0.60920 -0.00005 0.00000 -0.01568 -0.01568 0.59352 D8 1.64329 0.00002 0.00000 -0.01132 -0.01130 1.63199 D9 -0.30002 -0.00001 0.00000 -0.00894 -0.00894 -0.30896 D10 -2.90790 -0.00005 0.00000 -0.01176 -0.01179 -2.91969 D11 -0.01237 0.00004 0.00000 0.02762 0.02762 0.01525 D12 2.08379 0.00004 0.00000 0.02852 0.02851 2.11230 D13 -2.18363 0.00006 0.00000 0.02867 0.02866 -2.15497 D14 2.15785 0.00002 0.00000 0.02836 0.02837 2.18622 D15 -2.02917 0.00002 0.00000 0.02926 0.02926 -1.99991 D16 -0.01341 0.00005 0.00000 0.02941 0.02941 0.01601 D17 -2.11014 0.00004 0.00000 0.02957 0.02958 -2.08055 D18 -0.01398 0.00004 0.00000 0.03047 0.03048 0.01650 D19 2.00179 0.00006 0.00000 0.03062 0.03063 2.03241 D20 1.13511 0.00000 0.00000 -0.01136 -0.01140 1.12371 D21 -1.63277 0.00001 0.00000 -0.01287 -0.01289 -1.64566 D22 -0.59761 0.00000 0.00000 -0.00867 -0.00868 -0.60629 D23 2.91769 0.00001 0.00000 -0.01019 -0.01017 2.90752 D24 3.07550 0.00000 0.00000 -0.00742 -0.00747 3.06803 D25 0.30762 0.00001 0.00000 -0.00894 -0.00896 0.29866 D26 0.60724 -0.00001 0.00000 -0.01274 -0.01274 0.59450 D27 -3.06764 -0.00005 0.00000 -0.01053 -0.01049 -3.07813 D28 -2.90810 0.00000 0.00000 -0.01107 -0.01109 -2.91919 D29 -0.29980 -0.00005 0.00000 -0.00886 -0.00884 -0.30864 D30 1.13395 -0.00003 0.00000 -0.01020 -0.01022 1.12373 D31 -1.63237 -0.00002 0.00000 -0.01352 -0.01353 -1.64590 D32 -0.01125 0.00004 0.00000 0.02660 0.02661 0.01535 D33 -2.10895 0.00007 0.00000 0.02948 0.02949 -2.07946 D34 2.15915 0.00003 0.00000 0.02755 0.02755 2.18670 D35 2.08618 0.00002 0.00000 0.02615 0.02615 2.11233 D36 -0.01151 0.00005 0.00000 0.02903 0.02903 0.01752 D37 -2.02660 0.00001 0.00000 0.02709 0.02709 -1.99950 D38 -2.18161 0.00004 0.00000 0.02628 0.02628 -2.15532 D39 2.00388 0.00006 0.00000 0.02916 0.02916 2.03304 D40 -0.01120 0.00002 0.00000 0.02722 0.02723 0.01602 D41 2.96054 -0.00001 0.00000 -0.01517 -0.01514 2.94540 D42 0.35266 -0.00005 0.00000 -0.01800 -0.01799 0.33467 D43 -3.01040 -0.00001 0.00000 -0.00803 -0.00800 -3.01840 D44 0.66491 -0.00005 0.00000 -0.01085 -0.01085 0.65406 D45 -1.12418 -0.00001 0.00000 -0.01363 -0.01359 -1.13777 D46 1.64367 -0.00001 0.00000 -0.01195 -0.01194 1.63172 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.053209 0.001800 NO RMS Displacement 0.016199 0.001200 NO Predicted change in Energy=-1.561206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788913 0.200443 0.222501 2 6 0 -1.287665 -0.196476 1.447079 3 6 0 -0.725339 0.707018 2.326377 4 6 0 1.015457 1.387043 1.286856 5 6 0 0.962781 0.702620 0.089317 6 6 0 -0.057785 0.907119 -0.816360 7 1 0 -2.260411 1.162324 0.141786 8 1 0 -1.022864 -1.233109 1.564121 9 1 0 1.510181 -0.221493 0.020332 10 1 0 -0.478758 1.891372 -0.906322 11 1 0 -0.100929 0.316356 -1.711957 12 1 0 -2.156875 -0.538361 -0.464640 13 1 0 -0.293120 0.356707 3.244953 14 1 0 -1.123255 1.704020 2.368893 15 1 0 0.667825 2.402966 1.319750 16 1 0 1.786454 1.153299 1.996826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.411245 1.380463 0.000000 4 C 3.225734 2.799566 2.138552 0.000000 5 C 2.800310 2.777840 2.802536 1.380330 0.000000 6 C 2.139025 2.802442 3.219079 2.409501 1.379720 7 H 1.074263 2.120463 2.708540 3.477498 3.256232 8 H 2.107569 1.076303 2.105623 3.331190 3.140841 9 H 3.332105 3.140728 3.343281 2.106235 1.076286 10 H 2.418675 3.248374 3.451643 2.701306 2.117183 11 H 2.569991 3.413333 4.104954 3.374251 2.127267 12 H 1.073960 2.127694 3.374914 4.103487 3.402816 13 H 3.375948 2.127788 1.073923 2.570624 3.413939 14 H 2.703856 2.118645 1.074318 2.417719 3.248201 15 H 3.477158 3.255342 2.414632 1.074258 2.119467 16 H 4.103585 3.402105 2.572328 1.073839 2.126062 6 7 8 9 10 6 C 0.000000 7 H 2.415520 0.000000 8 H 3.343448 3.048386 0.000000 9 H 2.105312 4.018342 3.134162 0.000000 10 H 1.074274 2.191879 4.020140 3.046106 0.000000 11 H 1.073758 2.969072 3.739451 2.426063 1.809000 12 H 2.572800 1.808535 2.425804 3.712534 2.985760 13 H 4.105192 3.761502 2.425951 3.739571 4.429756 14 H 3.451972 2.558625 3.047042 4.019742 3.343278 15 H 2.706850 3.391366 4.017362 3.047267 2.555735 16 H 3.372809 4.451783 3.711394 2.423409 3.755556 11 12 13 14 15 11 H 0.000000 12 H 2.552108 0.000000 13 H 4.960798 4.246858 0.000000 14 H 4.429909 3.758397 1.808828 0.000000 15 H 3.759810 4.451336 2.969343 2.190250 0.000000 16 H 4.244733 4.946754 2.552843 2.984650 1.808709 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 -1.075226 1.202818 0.171329 2 6 0 -1.388886 -0.008377 -0.414340 3 6 0 -1.063565 -1.208357 0.185571 4 6 0 1.074930 -1.201800 0.171257 5 6 0 1.388904 0.008206 -0.414077 6 6 0 1.063747 1.207634 0.185315 7 1 0 -1.107020 1.285309 1.241948 8 1 0 -1.566946 -0.016647 -1.475779 9 1 0 1.567049 0.015683 -1.475491 10 1 0 1.084760 1.271470 1.257485 11 1 0 1.269881 2.130225 -0.323891 12 1 0 -1.281996 2.115803 -0.355070 13 1 0 -1.270223 -2.130924 -0.323815 14 1 0 -1.083732 -1.273161 1.257742 15 1 0 1.106433 -1.284125 1.241892 16 1 0 1.282372 -2.114373 -0.355344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5420371 3.7620937 2.3836901 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9605743181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602787244 A.U. after 12 cycles Convg = 0.8798D-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 -0.000073978 -0.000114181 -0.000215948 2 6 -0.000529993 -0.000337578 -0.000241376 3 6 0.000205968 0.000365261 0.000612480 4 6 0.000367174 0.000581319 0.001086409 5 6 0.000930514 -0.000643008 -0.000098680 6 6 -0.000864985 0.000260031 -0.001067781 7 1 0.000049257 -0.000022144 0.000040720 8 1 -0.000006978 -0.000048228 -0.000135749 9 1 0.000031421 -0.000068932 0.000057806 10 1 -0.000129528 -0.000039493 -0.000201858 11 1 -0.000089921 -0.000070340 -0.000089967 12 1 -0.000068628 0.000034927 -0.000007735 13 1 0.000119380 0.000024797 -0.000040096 14 1 -0.000007783 -0.000041567 0.000127156 15 1 0.000017762 -0.000033426 0.000008800 16 1 0.000050318 0.000152563 0.000165820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086409 RMS 0.000358736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001635694 RMS 0.000251316 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.06638 0.00215 0.00728 0.01550 0.01819 Eigenvalues --- 0.02316 0.02487 0.03368 0.04441 0.04934 Eigenvalues --- 0.05421 0.05859 0.06204 0.06407 0.07082 Eigenvalues --- 0.07759 0.07806 0.08130 0.08297 0.08437 Eigenvalues --- 0.09116 0.10140 0.13266 0.14951 0.15195 Eigenvalues --- 0.19105 0.19236 0.20560 0.25414 0.31863 Eigenvalues --- 0.36031 0.36358 0.36782 0.36880 0.36978 Eigenvalues --- 0.37101 0.37159 0.37918 0.38764 0.38815 Eigenvalues --- 0.40624 0.463471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R9 D26 1 0.63069 -0.45930 -0.14255 0.13710 -0.13654 D28 D1 R4 A34 R1 1 -0.13489 0.13489 0.13165 -0.13002 -0.12830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00514 -0.12830 0.00007 -0.06638 2 R2 -0.04903 0.00565 -0.00015 0.00215 3 R3 -0.02660 0.00428 0.00017 0.00728 4 R4 -0.05272 0.13165 -0.00006 0.01550 5 R5 0.00132 -0.00900 -0.00003 0.01819 6 R6 0.44949 -0.45930 0.00011 0.02316 7 R7 0.00123 0.00074 0.00000 0.02487 8 R8 0.00209 0.00241 -0.00004 0.03368 9 R9 -0.06440 0.13710 0.00001 0.04441 10 R10 0.00097 0.00154 -0.00005 0.04934 11 R11 0.00065 0.00301 0.00007 0.05421 12 R12 0.02125 -0.14255 0.00003 0.05859 13 R13 0.00173 -0.00358 0.00002 0.06204 14 R14 0.00407 -0.00741 -0.00002 0.06407 15 R15 0.00308 -0.00360 -0.00006 0.07082 16 R16 -0.43106 0.63069 -0.00006 0.07759 17 R17 -0.15980 -0.02774 0.00016 0.07806 18 R18 -0.19333 -0.05106 0.00014 0.08130 19 A1 -0.10720 0.07134 -0.00001 0.08297 20 A2 -0.15360 0.05297 0.00007 0.08437 21 A3 0.17743 -0.01416 0.00003 0.09116 22 A4 -0.05348 0.03875 0.00020 0.10140 23 A5 0.04590 -0.02064 -0.00019 0.13266 24 A6 0.00872 -0.00817 -0.00006 0.14951 25 A7 -0.06423 0.07709 0.00012 0.15195 26 A8 0.06895 -0.03535 -0.00007 0.19105 27 A9 0.01758 -0.02883 0.00001 0.19236 28 A10 -0.10292 -0.00633 0.00022 0.20560 29 A11 0.00740 0.05491 0.00067 0.25414 30 A12 -0.00586 0.00042 0.00008 0.31863 31 A13 -0.08735 0.10175 0.00000 0.36031 32 A14 -0.01619 0.07513 0.00001 0.36358 33 A15 -0.03285 -0.00841 0.00009 0.36782 34 A16 0.02884 -0.04011 -0.00002 0.36880 35 A17 0.03740 -0.03360 0.00000 0.36978 36 A18 0.00446 -0.01305 -0.00005 0.37101 37 A19 -0.00064 0.02451 -0.00001 0.37159 38 A20 0.00489 -0.02352 -0.00074 0.37918 39 A21 -0.00566 0.00128 0.00021 0.38764 40 A22 -0.02470 0.04494 -0.00024 0.38815 41 A23 -0.02704 0.04678 0.00009 0.40624 42 A24 -0.01707 0.02144 0.00220 0.46347 43 A25 0.14585 -0.10404 0.000001000.00000 44 A26 -0.04250 -0.12021 0.000001000.00000 45 A27 0.07065 0.00578 0.000001000.00000 46 A28 -0.08835 0.02084 0.000001000.00000 47 A29 0.01302 0.02678 0.000001000.00000 48 A30 0.08217 -0.01796 0.000001000.00000 49 A31 0.07740 0.00729 0.000001000.00000 50 A32 0.00300 -0.02642 0.000001000.00000 51 A33 0.03650 -0.09743 0.000001000.00000 52 A34 0.05014 -0.13002 0.000001000.00000 53 A35 0.04874 0.00367 0.000001000.00000 54 D1 0.02005 0.13489 0.000001000.00000 55 D2 0.01387 0.10710 0.000001000.00000 56 D3 0.13834 -0.08723 0.000001000.00000 57 D4 0.13216 -0.11501 0.000001000.00000 58 D5 0.09278 -0.04727 0.000001000.00000 59 D6 0.23337 -0.07682 0.000001000.00000 60 D7 0.06911 0.05434 0.000001000.00000 61 D8 0.10652 -0.02205 0.000001000.00000 62 D9 0.24710 -0.05161 0.000001000.00000 63 D10 0.08285 0.07956 0.000001000.00000 64 D11 -0.00952 0.00116 0.000001000.00000 65 D12 0.00140 -0.00202 0.000001000.00000 66 D13 -0.00165 0.00083 0.000001000.00000 67 D14 -0.00238 -0.00973 0.000001000.00000 68 D15 0.00854 -0.01291 0.000001000.00000 69 D16 0.00548 -0.01005 0.000001000.00000 70 D17 -0.01924 0.00251 0.000001000.00000 71 D18 -0.00833 -0.00067 0.000001000.00000 72 D19 -0.01138 0.00218 0.000001000.00000 73 D20 0.00667 0.03734 0.000001000.00000 74 D21 0.01210 0.03065 0.000001000.00000 75 D22 0.06854 -0.09950 0.000001000.00000 76 D23 0.07398 -0.10620 0.000001000.00000 77 D24 -0.07769 0.08225 0.000001000.00000 78 D25 -0.07225 0.07556 0.000001000.00000 79 D26 0.01216 -0.13654 0.000001000.00000 80 D27 -0.13445 0.10261 0.000001000.00000 81 D28 0.00887 -0.13489 0.000001000.00000 82 D29 -0.13774 0.10426 0.000001000.00000 83 D30 0.02124 -0.04660 0.000001000.00000 84 D31 0.01506 -0.07439 0.000001000.00000 85 D32 -0.02152 0.00548 0.000001000.00000 86 D33 -0.01642 0.01259 0.000001000.00000 87 D34 -0.01628 0.01979 0.000001000.00000 88 D35 -0.12136 0.02787 0.000001000.00000 89 D36 -0.11626 0.03499 0.000001000.00000 90 D37 -0.11612 0.04219 0.000001000.00000 91 D38 0.05942 -0.01359 0.000001000.00000 92 D39 0.06453 -0.00647 0.000001000.00000 93 D40 0.06466 0.00073 0.000001000.00000 94 D41 0.22498 -0.01833 0.000001000.00000 95 D42 0.06073 0.11284 0.000001000.00000 96 D43 0.12895 -0.00391 0.000001000.00000 97 D44 -0.03530 0.12726 0.000001000.00000 98 D45 -0.06090 0.06085 0.000001000.00000 99 D46 -0.06419 0.06249 0.000001000.00000 RFO step: Lambda0=6.444777231D-08 Lambda=-3.05322452D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00862653 RMS(Int)= 0.00003348 Iteration 2 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00019 0.00000 0.00018 0.00017 2.61072 R2 2.03006 -0.00006 0.00000 0.00000 0.00000 2.03006 R3 2.02949 -0.00007 0.00000 -0.00003 -0.00003 2.02946 R4 2.60870 0.00097 0.00000 0.00204 0.00204 2.61073 R5 2.03392 0.00003 0.00000 0.00018 0.00018 2.03410 R6 4.04128 0.00021 0.00000 0.00236 0.00236 4.04363 R7 2.02942 0.00001 0.00000 0.00004 0.00004 2.02946 R8 2.03017 -0.00003 0.00000 -0.00011 -0.00011 2.03006 R9 2.60844 0.00138 0.00000 0.00233 0.00233 2.61078 R10 2.03005 -0.00004 0.00000 -0.00001 -0.00001 2.03004 R11 2.02926 0.00011 0.00000 0.00021 0.00021 2.02947 R12 2.60729 0.00164 0.00000 0.00363 0.00363 2.61092 R13 2.03389 0.00007 0.00000 0.00016 0.00016 2.03404 R14 2.03008 0.00003 0.00000 -0.00003 -0.00003 2.03006 R15 2.02911 0.00012 0.00000 0.00035 0.00035 2.02946 R16 4.04217 0.00016 0.00000 0.00086 0.00086 4.04303 R17 4.00709 0.00008 0.00000 -0.00034 -0.00034 4.00675 R18 4.02076 0.00006 0.00000 0.00087 0.00087 4.02163 A1 2.07501 -0.00004 0.00000 -0.00043 -0.00042 2.07459 A2 2.08728 -0.00005 0.00000 0.00064 0.00065 2.08793 A3 2.00150 0.00004 0.00000 0.00001 0.00001 2.00150 A4 2.12279 0.00016 0.00000 0.00101 0.00100 2.12379 A5 2.05149 -0.00011 0.00000 -0.00159 -0.00158 2.04991 A6 2.04978 -0.00005 0.00000 -0.00013 -0.00013 2.04965 A7 1.80296 0.00015 0.00000 0.00148 0.00144 1.80440 A8 2.08894 0.00006 0.00000 -0.00100 -0.00100 2.08795 A9 2.07341 -0.00004 0.00000 0.00116 0.00116 2.07457 A10 1.76388 -0.00016 0.00000 -0.00016 -0.00014 1.76375 A11 1.59644 0.00001 0.00000 -0.00088 -0.00088 1.59556 A12 2.00198 -0.00002 0.00000 -0.00038 -0.00039 2.00159 A13 1.80594 -0.00024 0.00000 -0.00152 -0.00155 1.80439 A14 1.59322 0.00004 0.00000 0.00207 0.00208 1.59530 A15 1.76588 0.00011 0.00000 -0.00198 -0.00196 1.76392 A16 2.07502 0.00003 0.00000 -0.00072 -0.00072 2.07431 A17 2.08641 0.00010 0.00000 0.00184 0.00184 2.08825 A18 2.00198 -0.00008 0.00000 -0.00040 -0.00041 2.00157 A19 2.12261 0.00013 0.00000 0.00081 0.00079 2.12340 A20 2.05097 -0.00011 0.00000 -0.00094 -0.00093 2.05004 A21 2.05036 -0.00003 0.00000 -0.00035 -0.00034 2.05002 A22 2.07217 0.00006 0.00000 0.00191 0.00191 2.07408 A23 2.08941 0.00011 0.00000 -0.00102 -0.00101 2.08840 A24 2.00257 -0.00011 0.00000 -0.00102 -0.00102 2.00155 A25 1.80472 0.00018 0.00000 0.00000 -0.00003 1.80468 A26 1.59370 -0.00005 0.00000 0.00137 0.00138 1.59508 A27 1.76585 -0.00004 0.00000 -0.00181 -0.00179 1.76406 A28 1.73104 0.00018 0.00000 -0.00006 -0.00007 1.73098 A29 2.57527 0.00016 0.00000 0.00091 0.00090 2.57617 A30 2.49309 -0.00012 0.00000 -0.00046 -0.00047 2.49262 A31 0.87951 -0.00003 0.00000 -0.00007 -0.00007 0.87945 A32 1.61426 -0.00009 0.00000 -0.00062 -0.00061 1.61365 A33 1.80376 -0.00020 0.00000 0.00060 0.00056 1.80433 A34 1.59702 0.00005 0.00000 -0.00143 -0.00142 1.59560 A35 1.76278 0.00002 0.00000 0.00106 0.00108 1.76385 D1 -0.60611 -0.00003 0.00000 0.00415 0.00415 -0.60197 D2 2.90744 -0.00002 0.00000 0.00633 0.00633 2.91378 D3 3.06757 0.00005 0.00000 0.00368 0.00368 3.07125 D4 0.29794 0.00006 0.00000 0.00587 0.00586 0.30381 D5 -1.13799 -0.00004 0.00000 0.00772 0.00774 -1.13025 D6 -3.07893 0.00003 0.00000 0.00736 0.00737 -3.07157 D7 0.59352 0.00005 0.00000 0.00794 0.00794 0.60146 D8 1.63199 -0.00005 0.00000 0.00525 0.00526 1.63724 D9 -0.30896 0.00001 0.00000 0.00489 0.00489 -0.30407 D10 -2.91969 0.00003 0.00000 0.00546 0.00546 -2.91423 D11 0.01525 -0.00006 0.00000 -0.01459 -0.01459 0.00066 D12 2.11230 -0.00005 0.00000 -0.01499 -0.01500 2.09731 D13 -2.15497 -0.00011 0.00000 -0.01517 -0.01517 -2.17014 D14 2.18622 0.00000 0.00000 -0.01518 -0.01517 2.17105 D15 -1.99991 0.00001 0.00000 -0.01558 -0.01558 -2.01549 D16 0.01601 -0.00006 0.00000 -0.01575 -0.01575 0.00025 D17 -2.08055 -0.00004 0.00000 -0.01579 -0.01579 -2.09634 D18 0.01650 -0.00004 0.00000 -0.01619 -0.01619 0.00031 D19 2.03241 -0.00010 0.00000 -0.01637 -0.01637 2.01605 D20 1.12371 -0.00009 0.00000 0.00638 0.00636 1.13007 D21 -1.64566 -0.00004 0.00000 0.00791 0.00790 -1.63776 D22 -0.60629 0.00000 0.00000 0.00506 0.00506 -0.60123 D23 2.90752 0.00004 0.00000 0.00659 0.00660 2.91412 D24 3.06803 -0.00008 0.00000 0.00373 0.00371 3.07174 D25 0.29866 -0.00003 0.00000 0.00526 0.00525 0.30392 D26 0.59450 -0.00001 0.00000 0.00597 0.00597 0.60047 D27 -3.07813 0.00010 0.00000 0.00542 0.00543 -3.07270 D28 -2.91919 -0.00008 0.00000 0.00432 0.00431 -2.91488 D29 -0.30864 0.00003 0.00000 0.00377 0.00377 -0.30487 D30 1.12373 0.00000 0.00000 0.00563 0.00563 1.12935 D31 -1.64590 0.00001 0.00000 0.00781 0.00781 -1.63809 D32 0.01535 -0.00006 0.00000 -0.01399 -0.01399 0.00136 D33 -2.07946 -0.00011 0.00000 -0.01567 -0.01567 -2.09513 D34 2.18670 -0.00001 0.00000 -0.01442 -0.01443 2.17227 D35 2.11233 -0.00009 0.00000 -0.01404 -0.01404 2.09830 D36 0.01752 -0.00013 0.00000 -0.01571 -0.01571 0.00180 D37 -1.99950 -0.00004 0.00000 -0.01447 -0.01447 -2.01398 D38 -2.15532 -0.00007 0.00000 -0.01393 -0.01393 -2.16925 D39 2.03304 -0.00011 0.00000 -0.01561 -0.01561 2.01744 D40 0.01602 -0.00002 0.00000 -0.01437 -0.01437 0.00166 D41 2.94540 0.00002 0.00000 0.00886 0.00887 2.95427 D42 0.33467 0.00004 0.00000 0.00944 0.00944 0.34411 D43 -3.01840 0.00000 0.00000 0.00440 0.00441 -3.01399 D44 0.65406 0.00002 0.00000 0.00498 0.00498 0.65903 D45 -1.13777 0.00003 0.00000 0.00668 0.00669 -1.13108 D46 1.63172 -0.00003 0.00000 0.00503 0.00503 1.63675 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.028641 0.001800 NO RMS Displacement 0.008626 0.001200 NO Predicted change in Energy=-1.532029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790795 0.206909 0.222905 2 6 0 -1.289658 -0.196555 1.445490 3 6 0 -0.722587 0.701201 2.329298 4 6 0 1.013062 1.393506 1.286717 5 6 0 0.964302 0.703322 0.090897 6 6 0 -0.056081 0.900938 -0.819429 7 1 0 -2.255473 1.172411 0.145978 8 1 0 -1.026895 -1.234525 1.555969 9 1 0 1.513362 -0.220354 0.028208 10 1 0 -0.477195 1.884050 -0.920362 11 1 0 -0.097277 0.301869 -1.709807 12 1 0 -2.165326 -0.527113 -0.465787 13 1 0 -0.285141 0.343070 3.242389 14 1 0 -1.120495 1.697598 2.383107 15 1 0 0.658232 2.407069 1.315031 16 1 0 1.784751 1.168455 1.998907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381533 0.000000 3 C 2.412940 1.381540 0.000000 4 C 3.225108 2.802860 2.139799 0.000000 5 C 2.802573 2.779395 2.802862 1.381563 0.000000 6 C 2.139480 2.802867 3.224687 2.412787 1.381640 7 H 1.074261 2.120282 2.708996 3.468932 3.254233 8 H 2.106735 1.076398 2.106580 3.337734 3.141107 9 H 3.337351 3.141046 3.338225 2.106819 1.076370 10 H 2.417728 3.253654 3.466934 2.707895 2.120066 11 H 2.571458 3.409705 4.106683 3.376933 2.128533 12 H 1.073945 2.128154 3.376796 4.106361 3.408584 13 H 3.376806 2.128168 1.073943 2.571654 3.409221 14 H 2.708861 2.120273 1.074259 2.417976 3.254104 15 H 3.468599 3.254251 2.417722 1.074251 2.120127 16 H 4.106493 3.409034 2.571814 1.073949 2.128376 6 7 8 9 10 6 C 0.000000 7 H 2.417238 0.000000 8 H 3.338443 3.048085 0.000000 9 H 2.106877 4.019674 3.132970 0.000000 10 H 1.074260 2.192210 4.019937 3.048051 0.000000 11 H 1.073943 2.976506 3.726927 2.426431 1.808552 12 H 2.571636 1.808525 2.425686 3.724363 2.978277 13 H 4.106343 3.762682 2.425494 3.725992 4.442972 14 H 3.467547 2.562955 3.047994 4.020111 3.370683 15 H 2.708246 3.373536 4.019815 3.048034 2.561196 16 H 3.376869 4.444859 3.725032 2.426128 3.761729 11 12 13 14 15 11 H 0.000000 12 H 2.551788 0.000000 13 H 4.955929 4.247692 0.000000 14 H 4.443757 3.762606 1.808572 0.000000 15 H 3.761955 4.444459 2.977374 2.192716 0.000000 16 H 4.248242 4.955076 2.551854 2.977928 1.808561 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 -1.070092 1.206264 0.177878 2 6 0 -1.389801 -0.000532 -0.413782 3 6 0 -1.069455 -1.206676 0.178881 4 6 0 1.070344 -1.206174 0.177944 5 6 0 1.389594 0.000533 -0.414216 6 6 0 1.069388 1.206613 0.178885 7 1 0 -1.096696 1.281786 1.249151 8 1 0 -1.566783 -0.001161 -1.475530 9 1 0 1.566187 0.001011 -1.476000 10 1 0 1.095513 1.280211 1.250303 11 1 0 1.275530 2.124670 -0.338830 12 1 0 -1.276256 2.123362 -0.341532 13 1 0 -1.275399 -2.124329 -0.339629 14 1 0 -1.095568 -1.281169 1.250236 15 1 0 1.097148 -1.280984 1.249252 16 1 0 1.276455 -2.123571 -0.340965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344515 3.7594631 2.3804362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8326781171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802297 A.U. after 12 cycles Convg = 0.2104D-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 0.000001396 -0.000004391 -0.000002984 2 6 0.000058828 0.000092401 0.000043487 3 6 -0.000073559 -0.000100970 -0.000021965 4 6 0.000016974 -0.000063212 -0.000109841 5 6 -0.000097300 0.000120763 0.000002995 6 6 0.000097504 -0.000036578 0.000105995 7 1 0.000004106 -0.000006814 0.000027991 8 1 -0.000021152 0.000014133 -0.000011838 9 1 0.000008146 0.000015928 -0.000011001 10 1 0.000005704 -0.000001497 -0.000007953 11 1 0.000022160 -0.000015740 0.000019754 12 1 -0.000012653 -0.000000413 0.000010173 13 1 -0.000011091 0.000003073 0.000003542 14 1 0.000009290 -0.000002055 -0.000026666 15 1 -0.000008980 -0.000004432 -0.000000200 16 1 0.000000627 -0.000010197 -0.000021491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120763 RMS 0.000045110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160082 RMS 0.000026624 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.06563 0.00210 0.00930 0.01472 0.01828 Eigenvalues --- 0.02283 0.02437 0.03161 0.04453 0.04888 Eigenvalues --- 0.05385 0.05855 0.06172 0.06408 0.07058 Eigenvalues --- 0.07732 0.07810 0.08035 0.08281 0.08441 Eigenvalues --- 0.09073 0.10129 0.12948 0.14945 0.15184 Eigenvalues --- 0.19132 0.19214 0.20472 0.23291 0.31839 Eigenvalues --- 0.36031 0.36358 0.36782 0.36879 0.36978 Eigenvalues --- 0.37097 0.37159 0.37914 0.38302 0.38797 Eigenvalues --- 0.40620 0.467981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D26 A34 1 0.63224 -0.46003 -0.15350 -0.13793 -0.13312 D1 D28 R1 R9 R4 1 0.13309 -0.13229 -0.12807 0.12681 0.12530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00490 -0.12807 -0.00002 -0.06563 2 R2 -0.04901 0.00648 -0.00002 0.00210 3 R3 -0.02663 0.00404 -0.00002 0.00930 4 R4 -0.05266 0.12530 -0.00002 0.01472 5 R5 0.00132 -0.01149 0.00000 0.01828 6 R6 0.44978 -0.46003 -0.00001 0.02283 7 R7 0.00122 0.00123 -0.00001 0.02437 8 R8 0.00209 0.00249 -0.00001 0.03161 9 R9 -0.06412 0.12681 0.00001 0.04453 10 R10 0.00096 0.00177 -0.00001 0.04888 11 R11 0.00065 0.00242 0.00000 0.05385 12 R12 0.02134 -0.15350 0.00000 0.05855 13 R13 0.00172 -0.00532 -0.00001 0.06172 14 R14 0.00407 -0.00801 0.00000 0.06408 15 R15 0.00309 -0.00428 0.00000 0.07058 16 R16 -0.43080 0.63224 0.00000 0.07732 17 R17 -0.16031 -0.02990 0.00002 0.07810 18 R18 -0.19388 -0.04538 0.00000 0.08035 19 A1 -0.10744 0.06867 0.00000 0.08281 20 A2 -0.15395 0.05796 -0.00001 0.08441 21 A3 0.17810 -0.01645 -0.00001 0.09073 22 A4 -0.05285 0.03304 -0.00001 0.10129 23 A5 0.04556 -0.01629 -0.00003 0.12948 24 A6 0.00851 -0.00651 0.00000 0.14945 25 A7 -0.06458 0.07715 0.00001 0.15184 26 A8 0.06883 -0.03603 0.00000 0.19132 27 A9 0.01769 -0.03032 0.00000 0.19214 28 A10 -0.10275 0.00762 0.00001 0.20472 29 A11 0.00763 0.04867 0.00002 0.23291 30 A12 -0.00584 -0.00167 0.00000 0.31839 31 A13 -0.08754 0.10428 0.00000 0.36031 32 A14 -0.01595 0.06999 0.00000 0.36358 33 A15 -0.03274 -0.00391 0.00000 0.36782 34 A16 0.02866 -0.04316 0.00000 0.36879 35 A17 0.03731 -0.03270 0.00000 0.36978 36 A18 0.00446 -0.01182 0.00000 0.37097 37 A19 -0.00128 0.02412 -0.00001 0.37159 38 A20 0.00531 -0.02151 0.00004 0.37914 39 A21 -0.00536 0.00086 0.00001 0.38302 40 A22 -0.02500 0.04165 0.00000 0.38797 41 A23 -0.02679 0.04653 -0.00003 0.40620 42 A24 -0.01702 0.02452 -0.00025 0.46798 43 A25 0.14548 -0.10375 0.000001000.00000 44 A26 -0.04221 -0.11648 0.000001000.00000 45 A27 0.07080 0.00098 0.000001000.00000 46 A28 -0.08799 0.01488 0.000001000.00000 47 A29 0.01352 0.01909 0.000001000.00000 48 A30 0.08208 -0.01344 0.000001000.00000 49 A31 0.07772 0.00632 0.000001000.00000 50 A32 0.00286 -0.02059 0.000001000.00000 51 A33 0.03610 -0.09622 0.000001000.00000 52 A34 0.05050 -0.13312 0.000001000.00000 53 A35 0.04873 0.00659 0.000001000.00000 54 D1 0.02048 0.13309 0.000001000.00000 55 D2 0.01411 0.10416 0.000001000.00000 56 D3 0.13864 -0.08869 0.000001000.00000 57 D4 0.13228 -0.11761 0.000001000.00000 58 D5 0.09213 -0.04523 0.000001000.00000 59 D6 0.23266 -0.09177 0.000001000.00000 60 D7 0.06850 0.04867 0.000001000.00000 61 D8 0.10606 -0.01831 0.000001000.00000 62 D9 0.24659 -0.06485 0.000001000.00000 63 D10 0.08243 0.07559 0.000001000.00000 64 D11 -0.00903 -0.00086 0.000001000.00000 65 D12 0.00163 -0.00821 0.000001000.00000 66 D13 -0.00137 -0.00483 0.000001000.00000 67 D14 -0.00226 -0.00657 0.000001000.00000 68 D15 0.00841 -0.01392 0.000001000.00000 69 D16 0.00540 -0.01053 0.000001000.00000 70 D17 -0.01889 0.00374 0.000001000.00000 71 D18 -0.00823 -0.00360 0.000001000.00000 72 D19 -0.01124 -0.00022 0.000001000.00000 73 D20 0.00710 0.03877 0.000001000.00000 74 D21 0.01217 0.02858 0.000001000.00000 75 D22 0.06881 -0.09236 0.000001000.00000 76 D23 0.07388 -0.10256 0.000001000.00000 77 D24 -0.07745 0.09164 0.000001000.00000 78 D25 -0.07238 0.08145 0.000001000.00000 79 D26 0.01157 -0.13793 0.000001000.00000 80 D27 -0.13502 0.10119 0.000001000.00000 81 D28 0.00868 -0.13229 0.000001000.00000 82 D29 -0.13792 0.10682 0.000001000.00000 83 D30 0.02163 -0.04462 0.000001000.00000 84 D31 0.01527 -0.07354 0.000001000.00000 85 D32 -0.02199 0.00084 0.000001000.00000 86 D33 -0.01659 0.01203 0.000001000.00000 87 D34 -0.01655 0.01649 0.000001000.00000 88 D35 -0.12188 0.02135 0.000001000.00000 89 D36 -0.11649 0.03254 0.000001000.00000 90 D37 -0.11644 0.03700 0.000001000.00000 91 D38 0.05973 -0.02201 0.000001000.00000 92 D39 0.06512 -0.01082 0.000001000.00000 93 D40 0.06517 -0.00636 0.000001000.00000 94 D41 0.22449 -0.03426 0.000001000.00000 95 D42 0.06032 0.10617 0.000001000.00000 96 D43 0.12754 -0.01862 0.000001000.00000 97 D44 -0.03662 0.12182 0.000001000.00000 98 D45 -0.06171 0.06389 0.000001000.00000 99 D46 -0.06461 0.06953 0.000001000.00000 RFO step: Lambda0=5.616919853D-09 Lambda=-4.19284909D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109249 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00002 0.00000 -0.00008 -0.00008 2.61064 R2 2.03006 0.00000 0.00000 0.00001 0.00001 2.03007 R3 2.02946 0.00000 0.00000 0.00002 0.00002 2.02948 R4 2.61073 -0.00012 0.00000 -0.00031 -0.00031 2.61042 R5 2.03410 -0.00002 0.00000 -0.00004 -0.00004 2.03406 R6 4.04363 0.00004 0.00000 -0.00029 -0.00028 4.04335 R7 2.02946 0.00000 0.00000 0.00000 0.00000 2.02945 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R9 2.61078 -0.00014 0.00000 -0.00043 -0.00043 2.61034 R10 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R11 2.02947 -0.00001 0.00000 -0.00004 -0.00004 2.02943 R12 2.61092 -0.00016 0.00000 -0.00045 -0.00045 2.61047 R13 2.03404 -0.00001 0.00000 -0.00001 -0.00001 2.03403 R14 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R15 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R16 4.04303 0.00001 0.00000 0.00015 0.00015 4.04318 R17 4.00675 -0.00002 0.00000 -0.00016 -0.00016 4.00660 R18 4.02163 -0.00001 0.00000 0.00020 0.00020 4.02183 A1 2.07459 0.00000 0.00000 -0.00008 -0.00008 2.07451 A2 2.08793 0.00000 0.00000 0.00022 0.00022 2.08816 A3 2.00150 0.00000 0.00000 0.00001 0.00001 2.00151 A4 2.12379 0.00000 0.00000 -0.00001 -0.00001 2.12378 A5 2.04991 -0.00001 0.00000 -0.00013 -0.00013 2.04978 A6 2.04965 0.00001 0.00000 0.00029 0.00029 2.04994 A7 1.80440 -0.00001 0.00000 0.00009 0.00009 1.80449 A8 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08794 A9 2.07457 0.00000 0.00000 -0.00010 -0.00010 2.07447 A10 1.76375 0.00002 0.00000 0.00032 0.00032 1.76406 A11 1.59556 -0.00001 0.00000 -0.00032 -0.00032 1.59524 A12 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 A13 1.80439 0.00002 0.00000 0.00001 0.00001 1.80440 A14 1.59530 -0.00002 0.00000 0.00010 0.00010 1.59540 A15 1.76392 0.00001 0.00000 -0.00004 -0.00004 1.76388 A16 2.07431 0.00000 0.00000 -0.00004 -0.00004 2.07426 A17 2.08825 -0.00001 0.00000 -0.00007 -0.00007 2.08818 A18 2.00157 0.00001 0.00000 0.00009 0.00009 2.00166 A19 2.12340 0.00001 0.00000 0.00023 0.00023 2.12363 A20 2.05004 0.00000 0.00000 -0.00004 -0.00004 2.05000 A21 2.05002 0.00000 0.00000 -0.00005 -0.00005 2.04997 A22 2.07408 0.00000 0.00000 0.00027 0.00027 2.07435 A23 2.08840 -0.00002 0.00000 -0.00037 -0.00037 2.08803 A24 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A25 1.80468 -0.00002 0.00000 -0.00027 -0.00027 1.80441 A26 1.59508 0.00001 0.00000 0.00028 0.00028 1.59536 A27 1.76406 0.00002 0.00000 -0.00030 -0.00030 1.76376 A28 1.73098 0.00000 0.00000 -0.00024 -0.00024 1.73074 A29 2.57617 0.00001 0.00000 -0.00007 -0.00007 2.57610 A30 2.49262 -0.00001 0.00000 -0.00003 -0.00003 2.49259 A31 0.87945 0.00000 0.00000 0.00000 0.00000 0.87945 A32 1.61365 -0.00001 0.00000 -0.00004 -0.00004 1.61361 A33 1.80433 0.00003 0.00000 0.00018 0.00018 1.80451 A34 1.59560 -0.00002 0.00000 -0.00037 -0.00037 1.59523 A35 1.76385 0.00000 0.00000 0.00022 0.00022 1.76407 D1 -0.60197 0.00000 0.00000 0.00087 0.00087 -0.60109 D2 2.91378 0.00000 0.00000 0.00037 0.00037 2.91415 D3 3.07125 0.00000 0.00000 0.00056 0.00056 3.07181 D4 0.30381 0.00000 0.00000 0.00006 0.00006 0.30386 D5 -1.13025 0.00002 0.00000 0.00068 0.00068 -1.12957 D6 -3.07157 0.00000 0.00000 0.00023 0.00023 -3.07134 D7 0.60146 0.00000 0.00000 0.00032 0.00032 0.60177 D8 1.63724 0.00002 0.00000 0.00109 0.00109 1.63834 D9 -0.30407 0.00000 0.00000 0.00064 0.00064 -0.30343 D10 -2.91423 -0.00001 0.00000 0.00073 0.00073 -2.91350 D11 0.00066 0.00000 0.00000 -0.00162 -0.00162 -0.00096 D12 2.09731 0.00000 0.00000 -0.00163 -0.00163 2.09568 D13 -2.17014 0.00000 0.00000 -0.00152 -0.00152 -2.17166 D14 2.17105 0.00000 0.00000 -0.00146 -0.00146 2.16959 D15 -2.01549 0.00000 0.00000 -0.00148 -0.00148 -2.01696 D16 0.00025 0.00001 0.00000 -0.00137 -0.00137 -0.00111 D17 -2.09634 0.00001 0.00000 -0.00144 -0.00144 -2.09778 D18 0.00031 0.00000 0.00000 -0.00145 -0.00145 -0.00114 D19 2.01605 0.00001 0.00000 -0.00135 -0.00135 2.01470 D20 1.13007 -0.00001 0.00000 0.00060 0.00060 1.13067 D21 -1.63776 -0.00001 0.00000 0.00020 0.00020 -1.63756 D22 -0.60123 0.00000 0.00000 0.00049 0.00049 -0.60075 D23 2.91412 0.00000 0.00000 0.00009 0.00009 2.91421 D24 3.07174 0.00000 0.00000 0.00052 0.00052 3.07227 D25 0.30392 0.00001 0.00000 0.00012 0.00012 0.30404 D26 0.60047 0.00002 0.00000 0.00094 0.00094 0.60142 D27 -3.07270 0.00000 0.00000 0.00096 0.00096 -3.07174 D28 -2.91488 0.00002 0.00000 0.00135 0.00135 -2.91353 D29 -0.30487 0.00000 0.00000 0.00137 0.00137 -0.30350 D30 1.12935 -0.00001 0.00000 0.00101 0.00101 1.13037 D31 -1.63809 -0.00001 0.00000 0.00051 0.00051 -1.63757 D32 0.00136 -0.00001 0.00000 -0.00204 -0.00204 -0.00068 D33 -2.09513 0.00000 0.00000 -0.00224 -0.00224 -2.09737 D34 2.17227 -0.00001 0.00000 -0.00228 -0.00228 2.16999 D35 2.09830 -0.00001 0.00000 -0.00209 -0.00209 2.09621 D36 0.00180 -0.00001 0.00000 -0.00229 -0.00229 -0.00048 D37 -2.01398 -0.00001 0.00000 -0.00233 -0.00233 -2.01631 D38 -2.16925 -0.00001 0.00000 -0.00205 -0.00205 -2.17131 D39 2.01744 0.00000 0.00000 -0.00226 -0.00226 2.01518 D40 0.00166 -0.00001 0.00000 -0.00230 -0.00230 -0.00064 D41 2.95427 0.00000 0.00000 0.00055 0.00055 2.95482 D42 0.34411 -0.00001 0.00000 0.00064 0.00064 0.34475 D43 -3.01399 0.00000 0.00000 -0.00024 -0.00024 -3.01424 D44 0.65903 -0.00001 0.00000 -0.00015 -0.00015 0.65888 D45 -1.13108 0.00002 0.00000 0.00118 0.00118 -1.12990 D46 1.63675 0.00002 0.00000 0.00159 0.00159 1.63834 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003890 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-2.068198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791012 0.207832 0.223184 2 6 0 -1.289656 -0.196550 1.445325 3 6 0 -0.722213 0.700391 2.329464 4 6 0 1.012472 1.394093 1.286517 5 6 0 0.964299 0.703583 0.091127 6 6 0 -0.055708 0.900112 -0.819494 7 1 0 -2.254751 1.173842 0.146917 8 1 0 -1.027589 -1.234756 1.555061 9 1 0 1.514162 -0.219629 0.028774 10 1 0 -0.476969 1.883002 -0.921862 11 1 0 -0.096398 0.299810 -1.709052 12 1 0 -2.166425 -0.525432 -0.465854 13 1 0 -0.284419 0.341530 3.242100 14 1 0 -1.120136 1.696715 2.384171 15 1 0 0.656682 2.407333 1.314472 16 1 0 1.784444 1.169974 1.998661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381490 0.000000 3 C 2.412751 1.381375 0.000000 4 C 3.224503 2.802706 2.139648 0.000000 5 C 2.802668 2.779282 2.802586 1.381334 0.000000 6 C 2.139558 2.802624 3.224912 2.412532 1.381400 7 H 1.074265 2.120200 2.708568 3.467268 3.253696 8 H 2.106602 1.076379 2.106596 3.338384 3.141318 9 H 3.338367 3.141424 3.337811 2.106587 1.076363 10 H 2.417444 3.254009 3.468406 2.708211 2.120006 11 H 2.571714 3.408861 4.106303 3.376460 2.128087 12 H 1.073957 2.128261 3.376714 4.106187 3.409126 13 H 3.376619 2.128011 1.073941 2.571793 3.408667 14 H 2.708637 2.120052 1.074243 2.417528 3.254110 15 H 3.466976 3.253546 2.417687 1.074255 2.119897 16 H 4.106327 3.409349 2.571628 1.073927 2.128108 6 7 8 9 10 6 C 0.000000 7 H 2.417575 0.000000 8 H 3.337772 3.047972 0.000000 9 H 2.106625 4.020003 3.133773 0.000000 10 H 1.074250 2.192192 4.019794 3.047846 0.000000 11 H 1.073933 2.977758 3.725109 2.425646 1.808590 12 H 2.571452 1.808541 2.425734 3.726244 2.977039 13 H 4.106199 3.762328 2.425506 3.724951 4.444299 14 H 3.468581 2.562431 3.047869 4.019925 3.373163 15 H 2.707956 3.370627 4.019883 3.047822 2.561500 16 H 3.376534 4.443429 3.726531 2.425799 3.761895 11 12 13 14 15 11 H 0.000000 12 H 2.551779 0.000000 13 H 4.954897 4.247646 0.000000 14 H 4.444532 3.762354 1.808588 0.000000 15 H 3.761713 4.443041 2.978080 2.192332 0.000000 16 H 4.247574 4.955563 2.551991 2.977022 1.808595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069166 1.206782 0.178728 2 6 0 -1.389693 0.000692 -0.413829 3 6 0 -1.070416 -1.205968 0.177973 4 6 0 1.069232 -1.206654 0.178763 5 6 0 1.389589 -0.000777 -0.413955 6 6 0 1.070392 1.205877 0.177962 7 1 0 -1.095138 1.281256 1.250094 8 1 0 -1.566923 0.001177 -1.475516 9 1 0 1.566849 -0.001210 -1.475623 10 1 0 1.097054 1.280848 1.249261 11 1 0 1.276868 2.123074 -0.341123 12 1 0 -1.274911 2.124561 -0.339667 13 1 0 -1.276785 -2.123084 -0.341314 14 1 0 -1.097090 -1.281174 1.249248 15 1 0 1.095241 -1.280651 1.250150 16 1 0 1.275204 -2.124499 -0.339363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352901 3.7596795 2.3806620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8465604619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802398 A.U. after 9 cycles Convg = 0.9198D-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 -0.000003978 -0.000016770 -0.000023753 2 6 -0.000056720 -0.000035025 -0.000061602 3 6 -0.000011622 0.000007670 0.000071335 4 6 0.000054060 0.000048003 0.000053105 5 6 0.000063625 -0.000017394 -0.000039484 6 6 -0.000050762 -0.000000897 -0.000056462 7 1 0.000006559 -0.000006790 0.000020593 8 1 0.000006820 0.000007265 0.000000311 9 1 -0.000003352 -0.000006833 0.000005802 10 1 -0.000002331 -0.000001364 -0.000001760 11 1 0.000001719 0.000007336 -0.000010288 12 1 -0.000006132 -0.000001411 0.000027706 13 1 -0.000008899 0.000010912 0.000007682 14 1 0.000008583 0.000008104 -0.000010090 15 1 -0.000002594 -0.000002026 0.000012092 16 1 0.000005026 -0.000000780 0.000004814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071335 RMS 0.000027573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089921 RMS 0.000016704 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.06611 0.00221 0.00838 0.01500 0.01819 Eigenvalues --- 0.02306 0.02508 0.03077 0.04449 0.04841 Eigenvalues --- 0.05341 0.05855 0.06165 0.06410 0.07033 Eigenvalues --- 0.07730 0.07807 0.08001 0.08279 0.08440 Eigenvalues --- 0.09050 0.10131 0.12735 0.14948 0.15183 Eigenvalues --- 0.19133 0.19218 0.20452 0.22654 0.31835 Eigenvalues --- 0.36032 0.36358 0.36782 0.36878 0.36979 Eigenvalues --- 0.37094 0.37159 0.37925 0.38169 0.38797 Eigenvalues --- 0.40611 0.474191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 D26 D28 1 0.62509 -0.46771 -0.14909 -0.13809 -0.13286 D44 R9 A34 D1 R4 1 0.13081 0.12991 -0.12874 0.12871 0.12726 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00486 -0.12661 -0.00001 -0.06611 2 R2 -0.04899 0.00643 0.00001 0.00221 3 R3 -0.02663 0.00465 -0.00002 0.00838 4 R4 -0.05265 0.12726 0.00001 0.01500 5 R5 0.00132 -0.00965 0.00000 0.01819 6 R6 0.44977 -0.46771 0.00001 0.02306 7 R7 0.00122 0.00118 0.00001 0.02508 8 R8 0.00209 0.00265 0.00000 0.03077 9 R9 -0.06410 0.12991 0.00000 0.04449 10 R10 0.00096 0.00195 -0.00001 0.04841 11 R11 0.00065 0.00245 0.00000 0.05341 12 R12 0.02136 -0.14909 0.00000 0.05855 13 R13 0.00172 -0.00446 0.00000 0.06165 14 R14 0.00407 -0.00763 0.00000 0.06410 15 R15 0.00309 -0.00424 -0.00001 0.07033 16 R16 -0.43079 0.62509 0.00000 0.07730 17 R17 -0.16033 -0.02728 0.00001 0.07807 18 R18 -0.19388 -0.04359 0.00001 0.08001 19 A1 -0.10743 0.06984 0.00000 0.08279 20 A2 -0.15394 0.05795 0.00000 0.08440 21 A3 0.17815 -0.01787 0.00000 0.09050 22 A4 -0.05277 0.03196 0.00001 0.10131 23 A5 0.04553 -0.01673 -0.00001 0.12735 24 A6 0.00846 -0.00651 0.00000 0.14948 25 A7 -0.06459 0.07872 0.00000 0.15183 26 A8 0.06883 -0.03729 0.00000 0.19133 27 A9 0.01771 -0.02991 0.00000 0.19218 28 A10 -0.10272 0.00551 0.00002 0.20452 29 A11 0.00761 0.05180 0.00008 0.22654 30 A12 -0.00584 -0.00207 0.00001 0.31835 31 A13 -0.08756 0.10291 0.00000 0.36032 32 A14 -0.01593 0.07438 0.00000 0.36358 33 A15 -0.03274 -0.00551 0.00001 0.36782 34 A16 0.02865 -0.04324 0.00000 0.36878 35 A17 0.03733 -0.03262 0.00000 0.36979 36 A18 0.00447 -0.01246 -0.00001 0.37094 37 A19 -0.00135 0.02112 0.00000 0.37159 38 A20 0.00535 -0.02021 -0.00004 0.37925 39 A21 -0.00532 0.00232 0.00002 0.38169 40 A22 -0.02502 0.04168 0.00000 0.38797 41 A23 -0.02678 0.04688 0.00001 0.40611 42 A24 -0.01701 0.02381 0.00013 0.47419 43 A25 0.14546 -0.10267 0.000001000.00000 44 A26 -0.04222 -0.11580 0.000001000.00000 45 A27 0.07077 -0.00046 0.000001000.00000 46 A28 -0.08794 0.01539 0.000001000.00000 47 A29 0.01355 0.01779 0.000001000.00000 48 A30 0.08206 -0.01449 0.000001000.00000 49 A31 0.07774 0.00550 0.000001000.00000 50 A32 0.00284 -0.02085 0.000001000.00000 51 A33 0.03609 -0.09742 0.000001000.00000 52 A34 0.05052 -0.12874 0.000001000.00000 53 A35 0.04872 0.00426 0.000001000.00000 54 D1 0.02049 0.12871 0.000001000.00000 55 D2 0.01412 0.10436 0.000001000.00000 56 D3 0.13868 -0.09229 0.000001000.00000 57 D4 0.13231 -0.11664 0.000001000.00000 58 D5 0.09213 -0.04381 0.000001000.00000 59 D6 0.23264 -0.08822 0.000001000.00000 60 D7 0.06849 0.05486 0.000001000.00000 61 D8 0.10606 -0.02153 0.000001000.00000 62 D9 0.24656 -0.06595 0.000001000.00000 63 D10 0.08241 0.07714 0.000001000.00000 64 D11 -0.00896 -0.00261 0.000001000.00000 65 D12 0.00168 -0.00898 0.000001000.00000 66 D13 -0.00133 -0.00544 0.000001000.00000 67 D14 -0.00224 -0.00994 0.000001000.00000 68 D15 0.00840 -0.01631 0.000001000.00000 69 D16 0.00540 -0.01277 0.000001000.00000 70 D17 -0.01886 0.00043 0.000001000.00000 71 D18 -0.00822 -0.00593 0.000001000.00000 72 D19 -0.01122 -0.00239 0.000001000.00000 73 D20 0.00712 0.04244 0.000001000.00000 74 D21 0.01216 0.03261 0.000001000.00000 75 D22 0.06883 -0.09307 0.000001000.00000 76 D23 0.07387 -0.10289 0.000001000.00000 77 D24 -0.07743 0.09238 0.000001000.00000 78 D25 -0.07238 0.08256 0.000001000.00000 79 D26 0.01154 -0.13809 0.000001000.00000 80 D27 -0.13505 0.10011 0.000001000.00000 81 D28 0.00867 -0.13286 0.000001000.00000 82 D29 -0.13793 0.10535 0.000001000.00000 83 D30 0.02163 -0.04714 0.000001000.00000 84 D31 0.01526 -0.07149 0.000001000.00000 85 D32 -0.02205 0.00394 0.000001000.00000 86 D33 -0.01663 0.01401 0.000001000.00000 87 D34 -0.01658 0.01848 0.000001000.00000 88 D35 -0.12192 0.02605 0.000001000.00000 89 D36 -0.11649 0.03612 0.000001000.00000 90 D37 -0.11644 0.04059 0.000001000.00000 91 D38 0.05975 -0.01876 0.000001000.00000 92 D39 0.06518 -0.00869 0.000001000.00000 93 D40 0.06522 -0.00422 0.000001000.00000 94 D41 0.22448 -0.03205 0.000001000.00000 95 D42 0.06033 0.11104 0.000001000.00000 96 D43 0.12746 -0.01228 0.000001000.00000 97 D44 -0.03669 0.13081 0.000001000.00000 98 D45 -0.06177 0.05927 0.000001000.00000 99 D46 -0.06465 0.06451 0.000001000.00000 RFO step: Lambda0=6.699894320D-10 Lambda=-1.67737938D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041658 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 0.00000 0.00000 -0.00005 -0.00005 2.61059 R2 2.03007 0.00000 0.00000 -0.00002 -0.00002 2.03005 R3 2.02948 -0.00001 0.00000 -0.00002 -0.00002 2.02946 R4 2.61042 0.00007 0.00000 0.00014 0.00014 2.61056 R5 2.03406 -0.00001 0.00000 0.00000 0.00000 2.03406 R6 4.04335 0.00005 0.00000 0.00066 0.00066 4.04400 R7 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02944 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61034 0.00009 0.00000 0.00023 0.00023 2.61057 R10 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R11 2.02943 0.00001 0.00000 0.00002 0.00002 2.02945 R12 2.61047 0.00009 0.00000 0.00014 0.00014 2.61061 R13 2.03403 0.00000 0.00000 0.00002 0.00002 2.03405 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R16 4.04318 0.00003 0.00000 0.00084 0.00084 4.04402 R17 4.00660 -0.00001 0.00000 -0.00012 -0.00012 4.00647 R18 4.02183 -0.00001 0.00000 -0.00003 -0.00003 4.02180 A1 2.07451 -0.00001 0.00000 -0.00005 -0.00005 2.07446 A2 2.08816 -0.00001 0.00000 0.00003 0.00003 2.08819 A3 2.00151 0.00001 0.00000 0.00007 0.00007 2.00157 A4 2.12378 0.00001 0.00000 -0.00001 -0.00001 2.12377 A5 2.04978 0.00000 0.00000 0.00005 0.00005 2.04983 A6 2.04994 -0.00001 0.00000 0.00003 0.00003 2.04997 A7 1.80449 0.00001 0.00000 -0.00012 -0.00012 1.80437 A8 2.08794 0.00000 0.00000 0.00019 0.00019 2.08813 A9 2.07447 0.00000 0.00000 -0.00008 -0.00008 2.07439 A10 1.76406 0.00000 0.00000 -0.00014 -0.00014 1.76393 A11 1.59524 -0.00001 0.00000 -0.00009 -0.00009 1.59515 A12 2.00165 0.00000 0.00000 0.00005 0.00005 2.00170 A13 1.80440 -0.00001 0.00000 -0.00004 -0.00004 1.80435 A14 1.59540 -0.00001 0.00000 -0.00019 -0.00019 1.59521 A15 1.76388 0.00001 0.00000 0.00008 0.00008 1.76396 A16 2.07426 0.00000 0.00000 0.00016 0.00016 2.07442 A17 2.08818 0.00000 0.00000 -0.00007 -0.00007 2.08810 A18 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A19 2.12363 0.00001 0.00000 0.00018 0.00018 2.12381 A20 2.05000 0.00000 0.00000 -0.00011 -0.00011 2.04989 A21 2.04997 0.00000 0.00000 -0.00010 -0.00010 2.04987 A22 2.07435 0.00000 0.00000 0.00010 0.00010 2.07445 A23 2.08803 0.00000 0.00000 0.00004 0.00004 2.08807 A24 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 A25 1.80441 0.00002 0.00000 -0.00006 -0.00006 1.80434 A26 1.59536 -0.00001 0.00000 -0.00019 -0.00019 1.59517 A27 1.76376 0.00001 0.00000 0.00017 0.00017 1.76392 A28 1.73074 0.00001 0.00000 -0.00010 -0.00010 1.73064 A29 2.57610 0.00001 0.00000 -0.00001 -0.00001 2.57609 A30 2.49259 0.00000 0.00000 0.00009 0.00009 2.49268 A31 0.87945 0.00000 0.00000 0.00003 0.00003 0.87948 A32 1.61361 0.00000 0.00000 0.00006 0.00006 1.61367 A33 1.80451 0.00000 0.00000 -0.00014 -0.00014 1.80437 A34 1.59523 0.00000 0.00000 -0.00008 -0.00008 1.59515 A35 1.76407 0.00001 0.00000 -0.00007 -0.00007 1.76400 D1 -0.60109 -0.00001 0.00000 0.00031 0.00031 -0.60078 D2 2.91415 0.00000 0.00000 0.00011 0.00011 2.91426 D3 3.07181 0.00001 0.00000 0.00020 0.00020 3.07201 D4 0.30386 0.00001 0.00000 0.00000 0.00000 0.30387 D5 -1.12957 0.00000 0.00000 -0.00065 -0.00065 -1.13022 D6 -3.07134 0.00000 0.00000 -0.00049 -0.00049 -3.07183 D7 0.60177 0.00000 0.00000 -0.00085 -0.00085 0.60093 D8 1.63834 0.00000 0.00000 -0.00044 -0.00044 1.63789 D9 -0.30343 0.00000 0.00000 -0.00029 -0.00029 -0.30372 D10 -2.91350 0.00000 0.00000 -0.00064 -0.00064 -2.91414 D11 -0.00096 0.00000 0.00000 0.00081 0.00081 -0.00015 D12 2.09568 0.00000 0.00000 0.00091 0.00091 2.09659 D13 -2.17166 0.00000 0.00000 0.00087 0.00087 -2.17079 D14 2.16959 0.00001 0.00000 0.00092 0.00092 2.17050 D15 -2.01696 0.00001 0.00000 0.00102 0.00102 -2.01594 D16 -0.00111 0.00000 0.00000 0.00098 0.00098 -0.00014 D17 -2.09778 0.00000 0.00000 0.00094 0.00094 -2.09684 D18 -0.00114 0.00000 0.00000 0.00104 0.00104 -0.00010 D19 2.01470 0.00000 0.00000 0.00100 0.00100 2.01570 D20 1.13067 -0.00002 0.00000 -0.00035 -0.00035 1.13032 D21 -1.63756 -0.00001 0.00000 -0.00026 -0.00026 -1.63782 D22 -0.60075 0.00000 0.00000 -0.00015 -0.00015 -0.60090 D23 2.91421 0.00001 0.00000 -0.00006 -0.00006 2.91415 D24 3.07227 -0.00001 0.00000 -0.00032 -0.00032 3.07195 D25 0.30404 0.00000 0.00000 -0.00022 -0.00022 0.30381 D26 0.60142 0.00000 0.00000 -0.00039 -0.00039 0.60103 D27 -3.07174 0.00000 0.00000 -0.00008 -0.00008 -3.07181 D28 -2.91353 -0.00001 0.00000 -0.00048 -0.00048 -2.91401 D29 -0.30350 -0.00001 0.00000 -0.00017 -0.00017 -0.30367 D30 1.13037 -0.00001 0.00000 0.00003 0.00003 1.13039 D31 -1.63757 0.00000 0.00000 -0.00017 -0.00017 -1.63775 D32 -0.00068 0.00000 0.00000 0.00046 0.00046 -0.00022 D33 -2.09737 0.00000 0.00000 0.00040 0.00040 -2.09697 D34 2.16999 0.00001 0.00000 0.00041 0.00041 2.17040 D35 2.09621 -0.00001 0.00000 0.00033 0.00033 2.09655 D36 -0.00048 -0.00001 0.00000 0.00027 0.00027 -0.00021 D37 -2.01631 0.00000 0.00000 0.00029 0.00029 -2.01602 D38 -2.17131 0.00000 0.00000 0.00038 0.00038 -2.17093 D39 2.01518 0.00000 0.00000 0.00032 0.00032 2.01550 D40 -0.00064 0.00000 0.00000 0.00033 0.00033 -0.00031 D41 2.95482 -0.00001 0.00000 -0.00038 -0.00038 2.95444 D42 0.34475 -0.00001 0.00000 -0.00073 -0.00073 0.34401 D43 -3.01424 -0.00001 0.00000 -0.00066 -0.00066 -3.01489 D44 0.65888 -0.00001 0.00000 -0.00101 -0.00101 0.65787 D45 -1.12990 0.00001 0.00000 -0.00025 -0.00025 -1.13014 D46 1.63834 0.00000 0.00000 -0.00034 -0.00034 1.63800 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-8.353452D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3462 1.5088 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0743 1.0746 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.074 1.0709 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.546 1.3161 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 1.0719 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1396 1.5431 3.2262 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0686 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0666 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3813 1.5376 1.3161 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0743 1.0709 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0709 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3592 1.5088 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 1.0703 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0694 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0741 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1396 3.1821 1.553 -DE/DX = 0.0 ! ! R17 R(2,7) 2.1202 2.1 1.3026 -DE/DX = 0.0 ! ! R18 R(2,12) 2.1283 2.0969 1.2896 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8608 119.9132 57.5381 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.6425 119.9152 56.8444 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.678 120.1716 107.7181 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6838 139.07 124.8092 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.444 100.8669 115.5082 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4528 120.0324 119.6747 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3894 100.0 64.0776 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6299 98.6689 121.8653 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8584 107.5759 121.8244 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0734 132.4534 98.0672 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4005 107.7943 108.8793 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6858 107.4601 116.3101 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3842 100.0 64.1493 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4097 113.8661 108.8095 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0631 113.9662 98.0706 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8464 109.6056 121.8248 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6437 109.3139 121.8649 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6867 109.6021 116.31 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6749 120.2944 124.8082 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4565 120.2464 119.678 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4545 119.4591 115.5056 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8514 119.8567 109.9741 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6355 120.2235 109.9747 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6861 119.9197 107.7194 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.385 51.8574 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.4075 129.0423 108.335 -DE/DX = 0.0 ! ! A27 A(6,1,12) 101.0558 89.1875 109.4052 -DE/DX = 0.0 ! ! A28 A(3,2,7) 99.1641 112.7434 80.567 -DE/DX = 0.0 ! ! A29 A(3,2,12) 147.5996 165.3273 146.992 -DE/DX = 0.0 ! ! A30 A(7,2,8) 142.8149 127.1426 158.5214 -DE/DX = 0.0 ! ! A31 A(7,2,12) 50.3887 52.6034 85.0858 -DE/DX = 0.0 ! ! A32 A(8,2,12) 92.4531 74.6402 80.6256 -DE/DX = 0.0 ! ! A33 A(1,6,5) 103.3907 76.1431 100.0 -DE/DX = 0.0 ! ! A34 A(1,6,10) 91.4 98.1097 115.0508 -DE/DX = 0.0 ! ! A35 A(1,6,11) 101.0738 95.5924 113.8781 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.4402 -1.2144 9.2854 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 166.9684 176.6084 -169.6795 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 176.0015 178.756 -138.538 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 17.41 -3.4213 42.4971 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7198 -146.7636 -95.9093 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.975 77.1647 -179.1087 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4792 -34.3455 1.0852 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8698 35.7064 83.0155 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3853 -100.3653 -0.1839 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9312 148.1245 -179.99 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.055 0.0 -0.0094 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.0734 116.7816 116.9904 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4269 -116.4818 -121.5958 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3082 111.6382 121.5886 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5634 -131.5802 -121.4117 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0638 -4.8436 0.0021 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.194 -112.2487 -116.973 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0656 4.5329 0.0267 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4341 131.2696 121.4405 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7828 89.9399 95.8352 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8252 -90.0833 -83.0723 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4202 -29.9896 -1.1125 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9718 149.9872 179.9799 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.028 -150.1356 179.0883 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4201 29.8411 0.1808 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4586 0.4243 6.8381 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9976 -179.4836 125.3062 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.933 -179.5526 -174.2135 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3893 0.5395 -55.7454 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7653 116.9622 114.7362 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8261 -65.2151 -64.2287 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0388 18.9393 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1706 -99.9281 -117.7293 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3313 138.7271 117.2195 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 120.104 119.2806 58.9536 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -0.0278 0.4131 -58.7757 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -115.5259 -120.9317 176.173 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -124.4067 -111.2501 -58.2181 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 115.4615 129.8824 -175.9474 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -0.0366 8.5376 59.0014 -DE/DX = 0.0 ! ! D41 D(7,2,3,13) 169.2986 76.5807 -172.5043 -DE/DX = 0.0 ! ! D42 D(7,2,3,14) 19.7527 -34.9295 7.6896 -DE/DX = 0.0 ! ! D43 D(12,2,3,13) -172.703 79.339 122.0253 -DE/DX = 0.0 ! ! D44 D(12,2,3,14) 37.7511 -32.1711 -57.7808 -DE/DX = 0.0 ! ! D45 D(4,5,6,1) -64.7383 -91.0619 -114.5988 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) 93.87 88.9612 64.3496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791012 0.207832 0.223184 2 6 0 -1.289656 -0.196550 1.445325 3 6 0 -0.722213 0.700391 2.329464 4 6 0 1.012472 1.394093 1.286517 5 6 0 0.964299 0.703583 0.091127 6 6 0 -0.055708 0.900112 -0.819494 7 1 0 -2.254751 1.173842 0.146917 8 1 0 -1.027589 -1.234756 1.555061 9 1 0 1.514162 -0.219629 0.028774 10 1 0 -0.476969 1.883002 -0.921862 11 1 0 -0.096398 0.299810 -1.709052 12 1 0 -2.166425 -0.525432 -0.465854 13 1 0 -0.284419 0.341530 3.242100 14 1 0 -1.120136 1.696715 2.384171 15 1 0 0.656682 2.407333 1.314472 16 1 0 1.784444 1.169974 1.998661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381490 0.000000 3 C 2.412751 1.381375 0.000000 4 C 3.224503 2.802706 2.139648 0.000000 5 C 2.802668 2.779282 2.802586 1.381334 0.000000 6 C 2.139558 2.802624 3.224912 2.412532 1.381400 7 H 1.074265 2.120200 2.708568 3.467268 3.253696 8 H 2.106602 1.076379 2.106596 3.338384 3.141318 9 H 3.338367 3.141424 3.337811 2.106587 1.076363 10 H 2.417444 3.254009 3.468406 2.708211 2.120006 11 H 2.571714 3.408861 4.106303 3.376460 2.128087 12 H 1.073957 2.128261 3.376714 4.106187 3.409126 13 H 3.376619 2.128011 1.073941 2.571793 3.408667 14 H 2.708637 2.120052 1.074243 2.417528 3.254110 15 H 3.466976 3.253546 2.417687 1.074255 2.119897 16 H 4.106327 3.409349 2.571628 1.073927 2.128108 6 7 8 9 10 6 C 0.000000 7 H 2.417575 0.000000 8 H 3.337772 3.047972 0.000000 9 H 2.106625 4.020003 3.133773 0.000000 10 H 1.074250 2.192192 4.019794 3.047846 0.000000 11 H 1.073933 2.977758 3.725109 2.425646 1.808590 12 H 2.571452 1.808541 2.425734 3.726244 2.977039 13 H 4.106199 3.762328 2.425506 3.724951 4.444299 14 H 3.468581 2.562431 3.047869 4.019925 3.373163 15 H 2.707956 3.370627 4.019883 3.047822 2.561500 16 H 3.376534 4.443429 3.726531 2.425799 3.761895 11 12 13 14 15 11 H 0.000000 12 H 2.551779 0.000000 13 H 4.954897 4.247646 0.000000 14 H 4.444532 3.762354 1.808588 0.000000 15 H 3.761713 4.443041 2.978080 2.192332 0.000000 16 H 4.247574 4.955563 2.551991 2.977022 1.808595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069166 1.206782 0.178728 2 6 0 -1.389693 0.000692 -0.413829 3 6 0 -1.070416 -1.205968 0.177973 4 6 0 1.069232 -1.206654 0.178763 5 6 0 1.389589 -0.000777 -0.413955 6 6 0 1.070392 1.205877 0.177962 7 1 0 -1.095138 1.281256 1.250094 8 1 0 -1.566923 0.001177 -1.475516 9 1 0 1.566849 -0.001210 -1.475623 10 1 0 1.097054 1.280848 1.249261 11 1 0 1.276868 2.123074 -0.341123 12 1 0 -1.274911 2.124561 -0.339667 13 1 0 -1.276785 -2.123084 -0.341314 14 1 0 -1.097090 -1.281174 1.249248 15 1 0 1.095241 -1.280651 1.250150 16 1 0 1.275204 -2.124499 -0.339363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352901 3.7596795 2.3806620 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09243 -1.03910 -0.94471 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72504 -0.66475 -0.62739 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52292 -0.50441 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31355 -0.29210 Alpha virt. eigenvalues -- 0.14560 0.17077 0.26436 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35697 0.37639 0.38692 Alpha virt. eigenvalues -- 0.38926 0.42535 0.43032 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59319 0.63308 0.84108 0.87175 0.96820 Alpha virt. eigenvalues -- 0.96901 0.98629 1.00489 1.01012 1.07040 Alpha virt. eigenvalues -- 1.08311 1.09477 1.12986 1.16185 1.18655 Alpha virt. eigenvalues -- 1.25693 1.25784 1.31750 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37297 1.37356 1.40833 1.41339 Alpha virt. eigenvalues -- 1.43863 1.46674 1.47397 1.61233 1.78593 Alpha virt. eigenvalues -- 1.84868 1.86680 1.97398 2.11088 2.63481 Alpha virt. eigenvalues -- 2.69602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342264 0.439214 -0.105823 -0.020029 -0.033032 0.081205 2 C 0.439214 5.282066 0.439247 -0.033030 -0.086117 -0.033033 3 C -0.105823 0.439247 5.342316 0.081099 -0.033028 -0.020025 4 C -0.020029 -0.033030 0.081099 5.342306 0.439250 -0.105878 5 C -0.033032 -0.086117 -0.033028 0.439250 5.282134 0.439178 6 C 0.081205 -0.033033 -0.020025 -0.105878 0.439178 5.342345 7 H 0.395178 -0.054283 0.000914 0.000333 -0.000075 -0.016300 8 H -0.043482 0.407772 -0.043477 0.000476 -0.000294 0.000474 9 H 0.000476 -0.000294 0.000473 -0.043466 0.407768 -0.043463 10 H -0.016299 -0.000076 0.000332 0.000909 -0.054308 0.395198 11 H -0.009506 0.000418 0.000121 0.003250 -0.044235 0.392466 12 H 0.392445 -0.044212 0.003247 0.000121 0.000418 -0.009517 13 H 0.003249 -0.044246 0.392465 -0.009501 0.000418 0.000121 14 H 0.000908 -0.054293 0.395193 -0.016291 -0.000076 0.000332 15 H 0.000334 -0.000076 -0.016294 0.395210 -0.054330 0.000910 16 H 0.000121 0.000417 -0.009509 0.392467 -0.044225 0.003249 7 8 9 10 11 12 1 C 0.395178 -0.043482 0.000476 -0.016299 -0.009506 0.392445 2 C -0.054283 0.407772 -0.000294 -0.000076 0.000418 -0.044212 3 C 0.000914 -0.043477 0.000473 0.000332 0.000121 0.003247 4 C 0.000333 0.000476 -0.043466 0.000909 0.003250 0.000121 5 C -0.000075 -0.000294 0.407768 -0.054308 -0.044235 0.000418 6 C -0.016300 0.000474 -0.043463 0.395198 0.392466 -0.009517 7 H 0.477440 0.002374 -0.000006 -0.001578 0.000227 -0.023490 8 H 0.002374 0.469767 0.000041 -0.000006 -0.000007 -0.002369 9 H -0.000006 0.000041 0.469724 0.002374 -0.002371 -0.000007 10 H -0.001578 -0.000006 0.002374 0.477412 -0.023480 0.000227 11 H 0.000227 -0.000007 -0.002371 -0.023480 0.468346 -0.000082 12 H -0.023490 -0.002369 -0.000007 0.000227 -0.000082 0.468347 13 H -0.000029 -0.002373 -0.000007 -0.000004 -0.000001 -0.000059 14 H 0.001743 0.002374 -0.000006 -0.000069 -0.000004 -0.000029 15 H -0.000069 -0.000006 0.002375 0.001746 -0.000029 -0.000004 16 H -0.000004 -0.000007 -0.002370 -0.000029 -0.000059 -0.000001 13 14 15 16 1 C 0.003249 0.000908 0.000334 0.000121 2 C -0.044246 -0.054293 -0.000076 0.000417 3 C 0.392465 0.395193 -0.016294 -0.009509 4 C -0.009501 -0.016291 0.395210 0.392467 5 C 0.000418 -0.000076 -0.054330 -0.044225 6 C 0.000121 0.000332 0.000910 0.003249 7 H -0.000029 0.001743 -0.000069 -0.000004 8 H -0.002373 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002370 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000059 -0.000029 -0.000004 -0.000001 13 H 0.468359 -0.023482 0.000227 -0.000082 14 H -0.023482 0.477393 -0.001577 0.000226 15 H 0.000227 -0.001577 0.477441 -0.023479 16 H -0.000082 0.000226 -0.023479 0.468317 Mulliken atomic charges: 1 1 C -0.427221 2 C -0.219476 3 C -0.427254 4 C -0.427226 5 C -0.219448 6 C -0.427261 7 H 0.217625 8 H 0.208744 9 H 0.208759 10 H 0.217652 11 H 0.214946 12 H 0.214966 13 H 0.214944 14 H 0.217659 15 H 0.217622 16 H 0.214968 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005370 2 C -0.010732 3 C 0.005350 4 C 0.005364 5 C -0.010689 6 C 0.005337 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8247 YY= -35.7155 ZZ= -36.1428 XY= 0.0036 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9304 YY= 3.1788 ZZ= 2.7515 XY= 0.0036 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= 0.0003 ZZZ= 1.4130 XYY= 0.0012 XXY= -0.0007 XXZ= -2.2452 XZZ= 0.0006 YZZ= 0.0002 YYZ= -1.4209 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0758 YYYY= -307.7563 ZZZZ= -89.1404 XXXY= 0.0262 XXXZ= -0.0003 YYYX= 0.0003 YYYZ= 0.0006 ZZZX= -0.0007 ZZZY= 0.0002 XXYY= -116.4612 XXZZ= -75.9811 YYZZ= -68.2257 XXYZ= -0.0001 YYXZ= -0.0012 ZZXY= 0.0068 N-N= 2.288465604619D+02 E-N=-9.960394659938D+02 KE= 2.312145019240D+02 1|1|UNPC-CH-LAPTOP-15|FTS|RHF|3-21G|C6H10|RS307|14-Feb-2010|0||# opt=q st2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.791 0120713,0.2078317307,0.2231835504|C,-1.2896559036,-0.1965504533,1.4453 253286|C,-0.7222128429,0.7003909819,2.3294643151|C,1.0124722172,1.3940 930658,1.2865171706|C,0.9642990039,0.7035833994,0.0911266178|C,-0.0557 07732,0.9001118008,-0.8194939941|H,-2.2547507679,1.1738418348,0.146917 3133|H,-1.0275888662,-1.2347555474,1.5550609841|H,1.5141620996,-0.2196 289405,0.0287740208|H,-0.4769686586,1.8830018205,-0.9218622859|H,-0.09 6397987,0.2998099335,-1.7090518967|H,-2.1664253862,-0.5254321598,-0.46 58541448|H,-0.2844188661,0.3415298147,3.242100268|H,-1.1201361788,1.69 67148651,2.3841714711|H,0.6566824311,2.4073328582,1.3144723417|H,1.784 4441288,1.1699737257,1.9986605299||Version=IA32W-G09RevA.02|State=1-A| HF=-231.6028024|RMSD=9.198e-009|RMSF=2.757e-005|Dipole=-0.0236521,0.05 7621,-0.0015529|Quadrupole=-2.1364165,1.3818118,0.7546047,-1.6665622,2 .6738373,1.0755606|PG=C01 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 14 13:55:50 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\boat_TS_QST2_2.chk Charge = 0 Multiplicity = 1 C,0,-1.7910120713,0.2078317307,0.2231835504 C,0,-1.2896559036,-0.1965504533,1.4453253286 C,0,-0.7222128429,0.7003909819,2.3294643151 C,0,1.0124722172,1.3940930658,1.2865171706 C,0,0.9642990039,0.7035833994,0.0911266178 C,0,-0.055707732,0.9001118008,-0.8194939941 H,0,-2.2547507679,1.1738418348,0.1469173133 H,0,-1.0275888662,-1.2347555474,1.5550609841 H,0,1.5141620996,-0.2196289405,0.0287740208 H,0,-0.4769686586,1.8830018205,-0.9218622859 H,0,-0.096397987,0.2998099335,-1.7090518967 H,0,-2.1664253862,-0.5254321598,-0.4658541448 H,0,-0.2844188661,0.3415298147,3.242100268 H,0,-1.1201361788,1.6967148651,2.3841714711 H,0,0.6566824311,2.4073328582,1.3144723417 H,0,1.7844441288,1.1699737257,1.9986605299 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.074 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! R17 R(2,7) 2.1202 calculate D2E/DX2 analytically ! ! R18 R(2,12) 2.1283 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8608 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.6425 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.678 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6838 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.444 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4528 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3894 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6299 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8584 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0734 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.4005 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6858 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3842 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4097 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0631 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8464 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6437 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6867 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6749 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4565 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4545 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8514 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6355 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6861 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.385 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 91.4075 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 101.0558 calculate D2E/DX2 analytically ! ! A28 A(3,2,7) 99.1641 calculate D2E/DX2 analytically ! ! A29 A(3,2,12) 147.5996 calculate D2E/DX2 analytically ! ! A30 A(7,2,8) 142.8149 calculate D2E/DX2 analytically ! ! A31 A(7,2,12) 50.3887 calculate D2E/DX2 analytically ! ! A32 A(8,2,12) 92.4531 calculate D2E/DX2 analytically ! ! A33 A(1,6,5) 103.3907 calculate D2E/DX2 analytically ! ! A34 A(1,6,10) 91.4 calculate D2E/DX2 analytically ! ! A35 A(1,6,11) 101.0738 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -34.4402 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 166.9684 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 176.0015 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 17.41 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7198 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.975 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4792 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8698 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3853 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9312 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.055 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.0734 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.4269 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3082 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5634 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0638 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.194 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.0656 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4341 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7828 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8252 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4202 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9718 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.028 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4201 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4586 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9976 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.933 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3893 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7653 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8261 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0388 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1706 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3313 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 120.104 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) -0.0278 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -115.5259 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) -124.4067 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 115.4615 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -0.0366 calculate D2E/DX2 analytically ! ! D41 D(7,2,3,13) 169.2986 calculate D2E/DX2 analytically ! ! D42 D(7,2,3,14) 19.7527 calculate D2E/DX2 analytically ! ! D43 D(12,2,3,13) -172.703 calculate D2E/DX2 analytically ! ! D44 D(12,2,3,14) 37.7511 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,1) -64.7383 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,1) 93.87 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791012 0.207832 0.223184 2 6 0 -1.289656 -0.196550 1.445325 3 6 0 -0.722213 0.700391 2.329464 4 6 0 1.012472 1.394093 1.286517 5 6 0 0.964299 0.703583 0.091127 6 6 0 -0.055708 0.900112 -0.819494 7 1 0 -2.254751 1.173842 0.146917 8 1 0 -1.027589 -1.234756 1.555061 9 1 0 1.514162 -0.219629 0.028774 10 1 0 -0.476969 1.883002 -0.921862 11 1 0 -0.096398 0.299810 -1.709052 12 1 0 -2.166425 -0.525432 -0.465854 13 1 0 -0.284419 0.341530 3.242100 14 1 0 -1.120136 1.696715 2.384171 15 1 0 0.656682 2.407333 1.314472 16 1 0 1.784444 1.169974 1.998661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381490 0.000000 3 C 2.412751 1.381375 0.000000 4 C 3.224503 2.802706 2.139648 0.000000 5 C 2.802668 2.779282 2.802586 1.381334 0.000000 6 C 2.139558 2.802624 3.224912 2.412532 1.381400 7 H 1.074265 2.120200 2.708568 3.467268 3.253696 8 H 2.106602 1.076379 2.106596 3.338384 3.141318 9 H 3.338367 3.141424 3.337811 2.106587 1.076363 10 H 2.417444 3.254009 3.468406 2.708211 2.120006 11 H 2.571714 3.408861 4.106303 3.376460 2.128087 12 H 1.073957 2.128261 3.376714 4.106187 3.409126 13 H 3.376619 2.128011 1.073941 2.571793 3.408667 14 H 2.708637 2.120052 1.074243 2.417528 3.254110 15 H 3.466976 3.253546 2.417687 1.074255 2.119897 16 H 4.106327 3.409349 2.571628 1.073927 2.128108 6 7 8 9 10 6 C 0.000000 7 H 2.417575 0.000000 8 H 3.337772 3.047972 0.000000 9 H 2.106625 4.020003 3.133773 0.000000 10 H 1.074250 2.192192 4.019794 3.047846 0.000000 11 H 1.073933 2.977758 3.725109 2.425646 1.808590 12 H 2.571452 1.808541 2.425734 3.726244 2.977039 13 H 4.106199 3.762328 2.425506 3.724951 4.444299 14 H 3.468581 2.562431 3.047869 4.019925 3.373163 15 H 2.707956 3.370627 4.019883 3.047822 2.561500 16 H 3.376534 4.443429 3.726531 2.425799 3.761895 11 12 13 14 15 11 H 0.000000 12 H 2.551779 0.000000 13 H 4.954897 4.247646 0.000000 14 H 4.444532 3.762354 1.808588 0.000000 15 H 3.761713 4.443041 2.978080 2.192332 0.000000 16 H 4.247574 4.955563 2.551991 2.977022 1.808595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069166 1.206782 0.178728 2 6 0 -1.389693 0.000692 -0.413829 3 6 0 -1.070416 -1.205968 0.177973 4 6 0 1.069232 -1.206654 0.178763 5 6 0 1.389589 -0.000777 -0.413955 6 6 0 1.070392 1.205877 0.177962 7 1 0 -1.095138 1.281256 1.250094 8 1 0 -1.566923 0.001177 -1.475516 9 1 0 1.566849 -0.001210 -1.475623 10 1 0 1.097054 1.280848 1.249261 11 1 0 1.276868 2.123074 -0.341123 12 1 0 -1.274911 2.124561 -0.339667 13 1 0 -1.276785 -2.123084 -0.341314 14 1 0 -1.097090 -1.281174 1.249248 15 1 0 1.095241 -1.280651 1.250150 16 1 0 1.275204 -2.124499 -0.339363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352901 3.7596795 2.3806620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8465604619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\boat_TS_QST2_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802398 A.U. after 1 cycles Convg = 0.2400D-08 -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=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.20D-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= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.68D-12 3.56D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-14 4.80D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09243 -1.03910 -0.94471 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72504 -0.66475 -0.62739 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52292 -0.50441 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31355 -0.29210 Alpha virt. eigenvalues -- 0.14560 0.17077 0.26436 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35697 0.37639 0.38692 Alpha virt. eigenvalues -- 0.38926 0.42535 0.43032 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59319 0.63308 0.84108 0.87175 0.96820 Alpha virt. eigenvalues -- 0.96901 0.98629 1.00489 1.01012 1.07040 Alpha virt. eigenvalues -- 1.08311 1.09477 1.12986 1.16185 1.18655 Alpha virt. eigenvalues -- 1.25693 1.25784 1.31750 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37297 1.37356 1.40833 1.41339 Alpha virt. eigenvalues -- 1.43863 1.46674 1.47397 1.61233 1.78593 Alpha virt. eigenvalues -- 1.84868 1.86680 1.97398 2.11088 2.63481 Alpha virt. eigenvalues -- 2.69602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342264 0.439214 -0.105823 -0.020029 -0.033032 0.081205 2 C 0.439214 5.282066 0.439247 -0.033029 -0.086117 -0.033033 3 C -0.105823 0.439247 5.342316 0.081099 -0.033028 -0.020025 4 C -0.020029 -0.033029 0.081099 5.342306 0.439249 -0.105878 5 C -0.033032 -0.086117 -0.033028 0.439249 5.282134 0.439178 6 C 0.081205 -0.033033 -0.020025 -0.105878 0.439178 5.342345 7 H 0.395178 -0.054283 0.000914 0.000333 -0.000075 -0.016300 8 H -0.043482 0.407772 -0.043477 0.000476 -0.000294 0.000474 9 H 0.000476 -0.000294 0.000473 -0.043466 0.407768 -0.043463 10 H -0.016299 -0.000076 0.000332 0.000909 -0.054308 0.395198 11 H -0.009506 0.000418 0.000121 0.003250 -0.044235 0.392466 12 H 0.392445 -0.044212 0.003247 0.000121 0.000418 -0.009517 13 H 0.003249 -0.044246 0.392465 -0.009501 0.000418 0.000121 14 H 0.000908 -0.054293 0.395193 -0.016291 -0.000076 0.000332 15 H 0.000334 -0.000076 -0.016294 0.395210 -0.054330 0.000910 16 H 0.000121 0.000417 -0.009509 0.392467 -0.044225 0.003249 7 8 9 10 11 12 1 C 0.395178 -0.043482 0.000476 -0.016299 -0.009506 0.392445 2 C -0.054283 0.407772 -0.000294 -0.000076 0.000418 -0.044212 3 C 0.000914 -0.043477 0.000473 0.000332 0.000121 0.003247 4 C 0.000333 0.000476 -0.043466 0.000909 0.003250 0.000121 5 C -0.000075 -0.000294 0.407768 -0.054308 -0.044235 0.000418 6 C -0.016300 0.000474 -0.043463 0.395198 0.392466 -0.009517 7 H 0.477440 0.002374 -0.000006 -0.001578 0.000227 -0.023490 8 H 0.002374 0.469767 0.000041 -0.000006 -0.000007 -0.002369 9 H -0.000006 0.000041 0.469724 0.002374 -0.002371 -0.000007 10 H -0.001578 -0.000006 0.002374 0.477412 -0.023480 0.000227 11 H 0.000227 -0.000007 -0.002371 -0.023480 0.468346 -0.000082 12 H -0.023490 -0.002369 -0.000007 0.000227 -0.000082 0.468347 13 H -0.000029 -0.002373 -0.000007 -0.000004 -0.000001 -0.000059 14 H 0.001743 0.002374 -0.000006 -0.000069 -0.000004 -0.000029 15 H -0.000069 -0.000006 0.002375 0.001746 -0.000029 -0.000004 16 H -0.000004 -0.000007 -0.002370 -0.000029 -0.000059 -0.000001 13 14 15 16 1 C 0.003249 0.000908 0.000334 0.000121 2 C -0.044246 -0.054293 -0.000076 0.000417 3 C 0.392465 0.395193 -0.016294 -0.009509 4 C -0.009501 -0.016291 0.395210 0.392467 5 C 0.000418 -0.000076 -0.054330 -0.044225 6 C 0.000121 0.000332 0.000910 0.003249 7 H -0.000029 0.001743 -0.000069 -0.000004 8 H -0.002373 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002370 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000059 -0.000029 -0.000004 -0.000001 13 H 0.468359 -0.023482 0.000227 -0.000082 14 H -0.023482 0.477393 -0.001577 0.000226 15 H 0.000227 -0.001577 0.477441 -0.023479 16 H -0.000082 0.000226 -0.023479 0.468317 Mulliken atomic charges: 1 1 C -0.427221 2 C -0.219476 3 C -0.427254 4 C -0.427226 5 C -0.219448 6 C -0.427261 7 H 0.217625 8 H 0.208744 9 H 0.208759 10 H 0.217652 11 H 0.214946 12 H 0.214966 13 H 0.214944 14 H 0.217659 15 H 0.217622 16 H 0.214968 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005370 2 C -0.010732 3 C 0.005350 4 C 0.005365 5 C -0.010689 6 C 0.005337 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064493 2 C -0.168996 3 C 0.064377 4 C 0.064414 5 C -0.168974 6 C 0.064345 7 H 0.003681 8 H 0.022894 9 H 0.022914 10 H 0.003705 11 H 0.004913 12 H 0.004931 13 H 0.004913 14 H 0.003726 15 H 0.003687 16 H 0.004976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073105 2 C -0.146102 3 C 0.073016 4 C 0.073077 5 C -0.146060 6 C 0.072963 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8247 YY= -35.7155 ZZ= -36.1428 XY= 0.0036 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9304 YY= 3.1788 ZZ= 2.7515 XY= 0.0036 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= 0.0003 ZZZ= 1.4130 XYY= 0.0012 XXY= -0.0007 XXZ= -2.2452 XZZ= 0.0006 YZZ= 0.0002 YYZ= -1.4209 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0758 YYYY= -307.7563 ZZZZ= -89.1404 XXXY= 0.0262 XXXZ= -0.0003 YYYX= 0.0003 YYYZ= 0.0006 ZZZX= -0.0007 ZZZY= 0.0002 XXYY= -116.4612 XXZZ= -75.9811 YYZZ= -68.2257 XXYZ= -0.0001 YYXZ= -0.0012 ZZXY= 0.0068 N-N= 2.288465604619D+02 E-N=-9.960394661681D+02 KE= 2.312145019930D+02 Exact polarizability: 63.728 0.007 74.227 0.001 -0.001 50.335 Approx polarizability: 59.546 0.009 74.143 0.000 -0.002 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0679 -6.0928 -5.5396 -4.3886 -0.0009 -0.0007 Low frequencies --- -0.0006 155.1326 382.2612 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2524441 1.1568207 0.3269189 Diagonal vibrational hyperpolarizability: -0.0097713 0.0246392 -0.5194391 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 -- -840.0679 155.1325 382.2612 Red. masses -- 8.4527 2.2248 5.3940 Frc consts -- 3.5146 0.0315 0.4644 IR Inten -- 1.6245 0.0000 0.0611 Raman Activ -- 27.0053 0.1933 41.9632 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 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.3097 441.8722 459.2570 Red. masses -- 4.5467 2.1413 2.1497 Frc consts -- 0.4186 0.2463 0.2671 IR Inten -- 0.0000 12.2571 0.0269 Raman Activ -- 21.0704 18.1489 1.7699 Depolar (P) -- 0.7500 0.7500 0.1212 Depolar (U) -- 0.8571 0.8571 0.2162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.13 0.00 0.13 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.11 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 7 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.17 0.24 -0.07 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.46 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.16 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 -0.19 0.17 -0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.11 12 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.03 -0.03 -0.16 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.03 0.03 -0.16 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.17 -0.24 -0.07 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.19 -0.17 -0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.03 0.02 -0.11 7 8 9 A A A Frequencies -- 459.7798 494.2292 858.6239 Red. masses -- 1.7207 1.8144 1.4370 Frc consts -- 0.2143 0.2611 0.6242 IR Inten -- 2.7168 0.0411 0.1257 Raman Activ -- 0.6685 8.1944 5.1460 Depolar (P) -- 0.7282 0.1998 0.7299 Depolar (U) -- 0.8427 0.3331 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.05 -0.08 0.02 0.00 0.03 -0.01 2 6 -0.04 0.00 -0.11 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.02 0.08 0.02 0.05 0.09 0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.03 -0.05 0.09 0.02 0.00 -0.04 -0.01 5 6 -0.02 0.00 0.13 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 7 1 0.10 -0.34 0.04 0.12 -0.32 0.04 0.21 -0.08 0.00 8 1 -0.17 0.00 -0.08 -0.32 0.00 -0.04 -0.23 0.00 0.07 9 1 -0.09 0.00 0.11 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 0.07 0.38 -0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 -0.29 0.01 0.03 0.25 0.38 0.03 0.13 12 1 -0.04 0.04 0.26 -0.01 0.03 0.25 -0.38 0.03 0.13 13 1 -0.04 -0.04 0.26 -0.01 -0.03 0.25 -0.38 -0.03 0.13 14 1 0.10 0.34 0.04 0.12 0.32 0.04 0.21 0.08 0.00 15 1 0.07 -0.38 -0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 -0.29 0.01 -0.03 0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.6033 872.1858 886.2268 Red. masses -- 1.2605 1.4580 1.0880 Frc consts -- 0.5565 0.6535 0.5035 IR Inten -- 15.8073 71.9622 7.4947 Raman Activ -- 1.1260 6.2428 0.6341 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.37 0.12 0.03 0.13 -0.02 -0.02 0.18 -0.18 -0.01 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 1 0.28 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.13 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.3737 1085.3348 1105.9415 Red. masses -- 1.2297 1.0422 1.8274 Frc consts -- 0.6978 0.7233 1.3169 IR Inten -- 0.0000 0.0000 2.6477 Raman Activ -- 0.7761 3.8299 7.1513 Depolar (P) -- 0.7500 0.7500 0.0468 Depolar (U) -- 0.8571 0.8571 0.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 7 1 0.27 -0.20 -0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 0.18 0.20 0.23 12 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 16 17 18 A A A Frequencies -- 1119.4007 1131.2415 1160.8370 Red. masses -- 1.0766 1.9126 1.2592 Frc consts -- 0.7948 1.4421 0.9997 IR Inten -- 0.2045 26.4771 0.1523 Raman Activ -- 0.0001 0.1144 19.2529 Depolar (P) -- 0.7327 0.7500 0.3208 Depolar (U) -- 0.8458 0.8571 0.4858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 3 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 4 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 6 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 7 1 0.25 0.25 0.01 0.18 -0.08 0.01 -0.24 0.03 -0.01 8 1 0.00 0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 9 1 0.00 0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 10 1 -0.25 0.25 0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 11 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 12 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 13 1 0.19 -0.16 0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 14 1 -0.25 0.25 -0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 15 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 16 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6584 1188.2818 1198.3320 Red. masses -- 1.2208 1.2191 1.2364 Frc consts -- 0.9723 1.0142 1.0461 IR Inten -- 31.5112 0.0000 0.0001 Raman Activ -- 2.9826 5.4305 6.9378 Depolar (P) -- 0.7499 0.1482 0.7500 Depolar (U) -- 0.8571 0.2582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.6474 1396.6699 1403.1813 Red. masses -- 1.2709 1.4482 2.0926 Frc consts -- 1.1120 1.6645 2.4275 IR Inten -- 20.3551 3.5310 2.0986 Raman Activ -- 3.2409 7.0504 2.6180 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 7 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.42 -0.07 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 11 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.42 -0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 16 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.7403 1423.6782 1583.0819 Red. masses -- 1.8754 1.3464 1.3351 Frc consts -- 2.2210 1.6079 1.9713 IR Inten -- 0.1067 0.0000 10.4121 Raman Activ -- 9.9412 8.8202 0.0182 Depolar (P) -- 0.0501 0.7500 0.7498 Depolar (U) -- 0.0954 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 8 1 0.02 0.00 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.11 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.8048 1671.4950 1687.1712 Red. masses -- 1.1981 1.2693 1.4426 Frc consts -- 1.8067 2.0894 2.4194 IR Inten -- 0.0000 0.5781 1.8062 Raman Activ -- 9.3117 3.5424 20.7451 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.03 -0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.04 0.00 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.04 0.00 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.01 0.09 0.04 7 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.11 -0.45 0.08 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.21 -0.02 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.21 -0.02 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.11 -0.45 0.08 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.05 -0.14 -0.40 12 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.05 -0.14 -0.40 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 0.01 0.07 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.05 -0.14 -0.02 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.05 -0.14 -0.01 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 0.01 0.07 31 32 33 A A A Frequencies -- 1687.2263 1747.7386 3301.9802 Red. masses -- 1.2880 2.8573 1.0708 Frc consts -- 2.1602 5.1424 6.8787 IR Inten -- 6.7122 0.0000 0.3631 Raman Activ -- 13.2127 22.1649 20.5871 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 0.02 -0.04 0.02 0.00 -0.22 0.00 -0.01 0.00 -0.05 3 6 0.00 0.08 -0.04 -0.02 0.12 -0.03 0.00 0.02 0.00 4 6 0.00 0.08 -0.04 -0.02 -0.12 0.03 0.00 -0.02 0.00 5 6 -0.02 -0.04 0.02 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 0.01 -0.02 -0.02 0.02 -0.12 -0.03 0.00 0.02 0.01 7 1 -0.02 0.15 -0.03 0.01 -0.30 0.07 0.00 0.01 0.20 8 1 0.00 0.10 0.03 0.00 0.38 0.00 0.09 0.00 0.54 9 1 0.00 0.10 0.03 0.00 -0.38 0.00 0.09 0.00 -0.52 10 1 0.02 0.15 -0.03 0.02 0.30 -0.08 0.00 -0.01 -0.20 11 1 -0.04 0.11 0.19 0.01 0.00 0.20 -0.05 -0.22 0.13 12 1 0.04 0.11 0.19 0.01 0.00 -0.20 -0.05 0.23 -0.14 13 1 -0.01 -0.17 0.41 -0.01 0.00 0.20 -0.04 -0.21 -0.12 14 1 -0.10 -0.43 -0.08 -0.01 -0.30 -0.08 0.00 -0.01 0.18 15 1 0.10 -0.43 -0.08 -0.01 0.30 0.08 0.00 0.01 -0.18 16 1 0.01 -0.17 0.41 -0.01 0.00 -0.20 -0.04 0.21 0.12 34 35 36 A A A Frequencies -- 3302.7884 3307.2962 3308.9189 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8061 6.9700 6.9382 IR Inten -- 0.0032 27.4484 31.1035 Raman Activ -- 26.9683 77.4976 2.2458 Depolar (P) -- 0.7500 0.7020 0.7499 Depolar (U) -- 0.8571 0.8249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 3 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 4 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 6 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 0.02 0.35 8 1 0.00 0.00 -0.02 0.11 0.00 0.64 -0.07 0.00 -0.40 9 1 0.00 0.00 0.02 -0.11 0.00 0.64 -0.07 0.00 0.42 10 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 -0.34 11 1 -0.05 -0.25 0.15 0.03 0.16 -0.09 -0.03 -0.16 0.10 12 1 -0.05 0.26 -0.15 -0.03 0.15 -0.09 -0.03 0.17 -0.10 13 1 0.06 0.27 0.16 -0.03 -0.14 -0.09 -0.03 -0.17 -0.10 14 1 0.00 0.02 -0.40 0.00 0.00 0.05 0.00 -0.02 0.35 15 1 0.00 -0.02 0.40 0.00 0.00 0.07 0.00 0.02 -0.35 16 1 0.05 -0.27 -0.16 0.03 -0.16 -0.09 -0.03 0.17 0.10 37 38 39 A A A Frequencies -- 3317.4320 3324.5722 3379.6969 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9317 7.5040 IR Inten -- 30.9474 1.1030 0.0005 Raman Activ -- 0.2818 361.9582 23.4747 Depolar (P) -- 0.7040 0.0786 0.7500 Depolar (U) -- 0.8263 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 0.00 0.02 0.36 0.00 -0.02 -0.35 0.00 -0.03 -0.31 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 13 1 0.06 0.29 0.17 0.06 0.26 0.15 0.07 0.33 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8029 3396.7484 3403.5774 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5727 7.6026 IR Inten -- 1.5839 12.5740 40.1113 Raman Activ -- 36.0747 92.0895 97.7466 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.29 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.32 -0.18 -0.07 -0.32 0.18 0.06 0.30 -0.17 12 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.16 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93291 480.02528 758.08375 X 1.00000 0.00022 0.00001 Y -0.00022 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18044 0.11425 Rotational constants (GHZ): 4.53529 3.75968 2.38066 1 imaginary frequencies ignored. Zero-point vibrational energy 398758.0 (Joules/Mol) 95.30545 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.20 549.99 568.76 635.75 660.77 (Kelvin) 661.52 711.08 1235.37 1245.41 1254.88 1275.08 1411.98 1561.55 1591.20 1610.57 1627.60 1670.18 1672.80 1709.67 1724.13 1753.36 2009.49 2018.86 2039.81 2048.35 2277.70 2301.76 2404.91 2427.46 2427.54 2514.60 4750.81 4751.97 4758.46 4760.79 4773.04 4783.31 4862.62 4868.53 4887.16 4896.98 Zero-point correction= 0.151879 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158452 Thermal correction to Gibbs Free Energy= 0.123034 Sum of electronic and zero-point Energies= -231.450923 Sum of electronic and thermal Energies= -231.445295 Sum of electronic and thermal Enthalpies= -231.444351 Sum of electronic and thermal Free Energies= -231.479769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.558 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.060 15.596 8.941 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256221D-56 -56.591385 -130.306479 Total V=0 0.185315D+14 13.267910 30.550492 Vib (Bot) 0.643540D-69 -69.191424 -159.319142 Vib (Bot) 1 0.130510D+01 0.115645 0.266282 Vib (Bot) 2 0.472241D+00 -0.325837 -0.750267 Vib (Bot) 3 0.452420D+00 -0.344458 -0.793144 Vib (Bot) 4 0.390641D+00 -0.408222 -0.939967 Vib (Bot) 5 0.370582D+00 -0.431115 -0.992680 Vib (Bot) 6 0.370001D+00 -0.431797 -0.994249 Vib (Bot) 7 0.334244D+00 -0.475937 -1.095885 Vib (V=0) 0.465448D+01 0.667871 1.537829 Vib (V=0) 1 0.189760D+01 0.278205 0.640591 Vib (V=0) 2 0.118776D+01 0.074728 0.172068 Vib (V=0) 3 0.117430D+01 0.069780 0.160675 Vib (V=0) 4 0.113451D+01 0.054808 0.126199 Vib (V=0) 5 0.112236D+01 0.050132 0.115433 Vib (V=0) 6 0.112201D+01 0.049998 0.115125 Vib (V=0) 7 0.110143D+01 0.041957 0.096610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136220D+06 5.134242 11.822029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003992 -0.000016786 -0.000023720 2 6 -0.000056723 -0.000035035 -0.000061631 3 6 -0.000011603 0.000007681 0.000071333 4 6 0.000054042 0.000047999 0.000053126 5 6 0.000063624 -0.000017398 -0.000039506 6 6 -0.000050734 -0.000000896 -0.000056451 7 1 0.000006560 -0.000006785 0.000020589 8 1 0.000006818 0.000007272 0.000000310 9 1 -0.000003355 -0.000006833 0.000005801 10 1 -0.000002337 -0.000001358 -0.000001759 11 1 0.000001717 0.000007331 -0.000010293 12 1 -0.000006131 -0.000001410 0.000027702 13 1 -0.000008900 0.000010914 0.000007683 14 1 0.000008579 0.000008106 -0.000010086 15 1 -0.000002591 -0.000002022 0.000012090 16 1 0.000005026 -0.000000779 0.000004812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071333 RMS 0.000027573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089933 RMS 0.000016704 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07395 0.00287 0.00746 0.01333 0.01549 Eigenvalues --- 0.01691 0.02213 0.02694 0.02794 0.03662 Eigenvalues --- 0.04005 0.04144 0.04684 0.04987 0.05342 Eigenvalues --- 0.05825 0.06414 0.06521 0.06609 0.06928 Eigenvalues --- 0.07309 0.08169 0.08255 0.09665 0.10983 Eigenvalues --- 0.13533 0.15056 0.16733 0.17689 0.27115 Eigenvalues --- 0.35033 0.38605 0.38849 0.39162 0.39444 Eigenvalues --- 0.39753 0.39784 0.39887 0.40127 0.42680 Eigenvalues --- 0.48052 0.548381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R12 R4 1 0.56270 -0.54401 0.14742 -0.14724 0.14376 R1 D1 D28 D23 D26 1 -0.13672 0.12709 -0.11951 -0.11887 -0.11648 Angle between quadratic step and forces= 76.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052218 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 0.00000 0.00000 -0.00009 -0.00009 2.61055 R2 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03003 R3 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R4 2.61042 0.00007 0.00000 0.00013 0.00013 2.61055 R5 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R6 4.04335 0.00005 0.00000 0.00063 0.00063 4.04398 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61034 0.00009 0.00000 0.00021 0.00021 2.61055 R10 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02943 0.00001 0.00000 0.00002 0.00002 2.02944 R12 2.61047 0.00009 0.00000 0.00008 0.00008 2.61055 R13 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04318 0.00003 0.00000 0.00080 0.00080 4.04398 R17 4.00660 -0.00001 0.00000 -0.00025 -0.00025 4.00635 R18 4.02183 -0.00001 0.00000 -0.00018 -0.00018 4.02165 A1 2.07451 -0.00001 0.00000 -0.00013 -0.00013 2.07439 A2 2.08816 -0.00001 0.00000 -0.00006 -0.00006 2.08810 A3 2.00151 0.00001 0.00000 0.00014 0.00014 2.00165 A4 2.12378 0.00001 0.00000 0.00001 0.00001 2.12379 A5 2.04978 0.00000 0.00000 0.00011 0.00011 2.04989 A6 2.04994 -0.00001 0.00000 -0.00004 -0.00004 2.04989 A7 1.80449 0.00001 0.00000 -0.00007 -0.00007 1.80442 A8 2.08794 0.00000 0.00000 0.00016 0.00016 2.08810 A9 2.07447 0.00000 0.00000 -0.00008 -0.00008 2.07439 A10 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A11 1.59524 -0.00001 0.00000 -0.00011 -0.00011 1.59512 A12 2.00165 0.00000 0.00000 0.00001 0.00001 2.00165 A13 1.80440 -0.00001 0.00000 0.00002 0.00002 1.80442 A14 1.59540 -0.00001 0.00000 -0.00028 -0.00028 1.59513 A15 1.76388 0.00001 0.00000 0.00018 0.00018 1.76406 A16 2.07426 0.00000 0.00000 0.00012 0.00012 2.07439 A17 2.08818 0.00000 0.00000 -0.00008 -0.00008 2.08810 A18 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A19 2.12363 0.00001 0.00000 0.00016 0.00016 2.12379 A20 2.05000 0.00000 0.00000 -0.00011 -0.00011 2.04989 A21 2.04997 0.00000 0.00000 -0.00007 -0.00007 2.04989 A22 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A23 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A24 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A25 1.80441 0.00002 0.00000 0.00001 0.00001 1.80442 A26 1.59536 -0.00001 0.00000 -0.00024 -0.00024 1.59512 A27 1.76376 0.00001 0.00000 0.00030 0.00030 1.76406 A28 1.73074 0.00001 0.00000 -0.00006 -0.00006 1.73068 A29 2.57610 0.00001 0.00000 0.00004 0.00004 2.57614 A30 2.49259 0.00000 0.00000 0.00015 0.00015 2.49274 A31 0.87945 0.00000 0.00000 0.00008 0.00008 0.87952 A32 1.61361 0.00000 0.00000 0.00007 0.00007 1.61369 A33 1.80451 0.00000 0.00000 -0.00009 -0.00009 1.80442 A34 1.59523 0.00000 0.00000 -0.00011 -0.00011 1.59512 A35 1.76407 0.00001 0.00000 -0.00001 -0.00001 1.76406 D1 -0.60109 -0.00001 0.00000 0.00010 0.00010 -0.60100 D2 2.91415 0.00000 0.00000 -0.00011 -0.00011 2.91404 D3 3.07181 0.00001 0.00000 0.00014 0.00014 3.07194 D4 0.30386 0.00001 0.00000 -0.00007 -0.00007 0.30379 D5 -1.12957 0.00000 0.00000 -0.00057 -0.00057 -1.13015 D6 -3.07134 0.00000 0.00000 -0.00060 -0.00060 -3.07194 D7 0.60177 0.00000 0.00000 -0.00078 -0.00078 0.60100 D8 1.63834 0.00000 0.00000 -0.00033 -0.00033 1.63801 D9 -0.30343 0.00000 0.00000 -0.00036 -0.00036 -0.30379 D10 -2.91350 0.00000 0.00000 -0.00054 -0.00054 -2.91403 D11 -0.00096 0.00000 0.00000 0.00096 0.00096 0.00000 D12 2.09568 0.00000 0.00000 0.00101 0.00101 2.09669 D13 -2.17166 0.00000 0.00000 0.00096 0.00096 -2.17070 D14 2.16959 0.00001 0.00000 0.00111 0.00111 2.17070 D15 -2.01696 0.00001 0.00000 0.00116 0.00116 -2.01580 D16 -0.00111 0.00000 0.00000 0.00111 0.00111 0.00000 D17 -2.09778 0.00000 0.00000 0.00109 0.00109 -2.09669 D18 -0.00114 0.00000 0.00000 0.00114 0.00114 0.00000 D19 2.01470 0.00000 0.00000 0.00109 0.00109 2.01580 D20 1.13067 -0.00002 0.00000 -0.00052 -0.00052 1.13015 D21 -1.63756 -0.00001 0.00000 -0.00045 -0.00045 -1.63801 D22 -0.60075 0.00000 0.00000 -0.00025 -0.00025 -0.60100 D23 2.91421 0.00001 0.00000 -0.00017 -0.00017 2.91404 D24 3.07227 -0.00001 0.00000 -0.00033 -0.00033 3.07194 D25 0.30404 0.00000 0.00000 -0.00025 -0.00025 0.30379 D26 0.60142 0.00000 0.00000 -0.00042 -0.00042 0.60100 D27 -3.07174 0.00000 0.00000 -0.00020 -0.00020 -3.07194 D28 -2.91353 -0.00001 0.00000 -0.00050 -0.00050 -2.91404 D29 -0.30350 -0.00001 0.00000 -0.00029 -0.00029 -0.30379 D30 1.13037 -0.00001 0.00000 -0.00022 -0.00022 1.13015 D31 -1.63757 0.00000 0.00000 -0.00043 -0.00043 -1.63801 D32 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D33 -2.09737 0.00000 0.00000 0.00068 0.00068 -2.09669 D34 2.16999 0.00001 0.00000 0.00071 0.00071 2.17070 D35 2.09621 -0.00001 0.00000 0.00048 0.00048 2.09669 D36 -0.00048 -0.00001 0.00000 0.00048 0.00048 0.00000 D37 -2.01631 0.00000 0.00000 0.00051 0.00051 -2.01580 D38 -2.17131 0.00000 0.00000 0.00061 0.00061 -2.17070 D39 2.01518 0.00000 0.00000 0.00061 0.00061 2.01580 D40 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D41 2.95482 -0.00001 0.00000 -0.00059 -0.00059 2.95423 D42 0.34475 -0.00001 0.00000 -0.00077 -0.00077 0.34398 D43 -3.01424 -0.00001 0.00000 -0.00071 -0.00071 -3.01494 D44 0.65888 -0.00001 0.00000 -0.00088 -0.00088 0.65800 D45 -1.12990 0.00001 0.00000 -0.00025 -0.00025 -1.13015 D46 1.63834 0.00000 0.00000 -0.00034 -0.00034 1.63801 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-9.242969D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,12) 1.074 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1396 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3813 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1396 -DE/DX = 0.0 ! ! R17 R(2,7) 2.1202 -DE/DX = 0.0 ! ! R18 R(2,12) 2.1283 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8608 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.6425 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.678 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6838 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.444 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4528 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3894 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6299 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8584 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0734 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4005 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6858 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3842 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4097 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0631 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8464 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6437 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6867 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6749 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4565 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4545 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8514 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6355 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6861 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.385 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.4075 -DE/DX = 0.0 ! ! A27 A(6,1,12) 101.0558 -DE/DX = 0.0 ! ! A28 A(3,2,7) 99.1641 -DE/DX = 0.0 ! ! A29 A(3,2,12) 147.5996 -DE/DX = 0.0 ! ! A30 A(7,2,8) 142.8149 -DE/DX = 0.0 ! ! A31 A(7,2,12) 50.3887 -DE/DX = 0.0 ! ! A32 A(8,2,12) 92.4531 -DE/DX = 0.0 ! ! A33 A(1,6,5) 103.3907 -DE/DX = 0.0 ! ! A34 A(1,6,10) 91.4 -DE/DX = 0.0 ! ! A35 A(1,6,11) 101.0738 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.4402 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 166.9684 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 176.0015 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 17.41 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7198 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.975 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4792 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8698 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3853 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9312 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.055 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.0734 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4269 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3082 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5634 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0638 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.194 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0656 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4341 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7828 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8252 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4202 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9718 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.028 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4201 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4586 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9976 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.933 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3893 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7653 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8261 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0388 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1706 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3313 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 120.104 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -0.0278 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -115.5259 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -124.4067 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 115.4615 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -0.0366 -DE/DX = 0.0 ! ! D41 D(7,2,3,13) 169.2986 -DE/DX = 0.0 ! ! D42 D(7,2,3,14) 19.7527 -DE/DX = 0.0 ! ! D43 D(12,2,3,13) -172.703 -DE/DX = 0.0 ! ! D44 D(12,2,3,14) 37.7511 -DE/DX = 0.0 ! ! D45 D(4,5,6,1) -64.7383 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) 93.87 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-15|Freq|RHF|3-21G|C6H10|RS307|14-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,-1.7910120713,0.2078317307,0.2231835504|C,-1.2896559036 ,-0.1965504533,1.4453253286|C,-0.7222128429,0.7003909819,2.3294643151| C,1.0124722172,1.3940930658,1.2865171706|C,0.9642990039,0.7035833994,0 .0911266178|C,-0.055707732,0.9001118008,-0.8194939941|H,-2.2547507679, 1.1738418348,0.1469173133|H,-1.0275888662,-1.2347555474,1.5550609841|H ,1.5141620996,-0.2196289405,0.0287740208|H,-0.4769686586,1.8830018205, -0.9218622859|H,-0.096397987,0.2998099335,-1.7090518967|H,-2.166425386 2,-0.5254321598,-0.4658541448|H,-0.2844188661,0.3415298147,3.242100268 |H,-1.1201361788,1.6967148651,2.3841714711|H,0.6566824311,2.4073328582 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 14 13:56:25 2010.