Entering Link 1 = C:\G09W\l1.exe PID= 1948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\boat TS opt+freq 222.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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.56205 2.3016 1.98945 C 0.51287 1.50992 1.91982 C 0.77999 0.83688 0.59678 C -0.2994 1.21048 -0.45586 C -1.32969 2.14768 0.12288 C -1.09644 3.22035 -0.6033 H 1.71423 2.96932 2.81596 H -0.3276 1.36631 2.5777 H -2.02506 1.95473 0.9223 H -0.34592 3.23197 -1.37239 H -1.64698 4.13091 -0.46218 H 2.31551 2.31279 1.22324 H 0.77641 -0.24158 0.72136 H 1.75868 1.12254 0.22604 H 0.17875 1.66937 -1.31474 H -0.77736 0.29622 -0.79389 -------------------- boat TS opt+freq 222 -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.12987 0.31676 -0.41555 C -0.92644 1.23722 0.14279 C -0.73139 2.29537 -0.61525 C 1.96926 1.53602 1.9855 C 0.94538 0.70994 1.94529 C 1.22639 0.00786 0.64034 H -0.3207 -0.6215 -0.72422 H -1.61088 1.04549 0.95187 H 0.11355 0.55885 2.61243 H 2.19345 0.3135 0.25528 H 1.25775 -1.06614 0.79573 H 0.58844 0.76561 -1.29027 H -1.30976 3.19178 -0.49667 H 0.01411 2.30855 -1.38919 H 2.71773 1.54894 1.21443 H 2.10475 2.23172 2.79158 Iteration 1 RMS(Cart)= 0.15287858 RMS(Int)= 0.92751083 Iteration 2 RMS(Cart)= 0.07630781 RMS(Int)= 0.91382334 Iteration 3 RMS(Cart)= 0.06457614 RMS(Int)= 0.90583393 Iteration 4 RMS(Cart)= 0.05923631 RMS(Int)= 0.90250609 Iteration 5 RMS(Cart)= 0.05013917 RMS(Int)= 0.90305101 Iteration 6 RMS(Cart)= 0.04136089 RMS(Int)= 0.90623013 Iteration 7 RMS(Cart)= 0.03498265 RMS(Int)= 0.91063665 Iteration 8 RMS(Cart)= 0.03081869 RMS(Int)= 0.91446781 Iteration 9 RMS(Cart)= 0.00336495 RMS(Int)= 0.91627359 Iteration 10 RMS(Cart)= 0.00180487 RMS(Int)= 0.91696990 Iteration 11 RMS(Cart)= 0.00083382 RMS(Int)= 0.91724362 Iteration 12 RMS(Cart)= 0.00043444 RMS(Int)= 0.91735743 Iteration 13 RMS(Cart)= 0.00024705 RMS(Int)= 0.91740844 Iteration 14 RMS(Cart)= 0.00014756 RMS(Int)= 0.91743326 Iteration 15 RMS(Cart)= 0.00009011 RMS(Int)= 0.91744629 Iteration 16 RMS(Cart)= 0.00005558 RMS(Int)= 0.91745355 Iteration 17 RMS(Cart)= 0.00003444 RMS(Int)= 0.91745777 Iteration 18 RMS(Cart)= 0.00002139 RMS(Int)= 0.91746030 Iteration 19 RMS(Cart)= 0.00001330 RMS(Int)= 0.91746184 Iteration 20 RMS(Cart)= 0.00000828 RMS(Int)= 0.91746278 Iteration 21 RMS(Cart)= 0.00000515 RMS(Int)= 0.91746337 Iteration 22 RMS(Cart)= 0.00000321 RMS(Int)= 0.91746373 Iteration 23 RMS(Cart)= 0.00000200 RMS(Int)= 0.91746396 Iteration 24 RMS(Cart)= 0.00000124 RMS(Int)= 0.91746410 Iteration 25 RMS(Cart)= 0.00000078 RMS(Int)= 0.91746418 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.91746424 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.91746427 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.91746429 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91746430 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91746431 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91746432 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91746432 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91746432 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91746432 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6669 0.1815 0.1796 0.9899 2 7.2290 5.1160 -2.1469 -2.1131 0.9842 3 2.0284 2.0400 0.0116 0.0116 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8502 2.6701 -0.1815 -0.1800 0.9922 6 2.0352 2.0352 0.0000 0.0000 7 2.9353 5.0483 2.1469 2.1131 0.9842 8 2.0516 2.0400 -0.0116 -0.0116 1.0000 9 2.0501 2.0404 -0.0096 -0.0096 10 2.8502 2.6702 -0.1815 -0.1799 0.9915 11 2.0501 2.0404 -0.0096 -0.0096 12 2.0516 2.0400 -0.0116 -0.0116 1.0000 13 2.4872 2.6667 0.1815 0.1795 0.9890 14 2.0352 2.0352 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0400 0.0116 0.0116 1.0000 17 1.1092 1.5146 0.4171 0.4054 0.9718 18 2.1270 2.0655 -0.1035 -0.0615 0.5937 19 2.1264 2.1337 -0.1032 0.0073 -0.0710 20 2.0612 1.8853 -0.0853 -0.1759 2.0621 21 1.5723 1.6318 0.1685 0.0595 0.3530 22 2.0299 2.0288 -0.0752 -0.0011 0.0141 23 1.7453 1.7459 0.0000 0.0006 24 2.3050 2.2710 -0.0362 -0.0340 0.9399 25 2.2326 2.2663 0.0362 0.0336 0.9297 26 1.9434 1.5264 -0.4177 -0.4170 0.9982 27 1.9199 2.0285 0.1035 0.1087 1.0495 28 1.9199 2.0977 0.1032 0.1778 1.7222 29 1.8906 2.0571 0.0853 0.1665 1.9512 30 1.9092 1.8124 -0.1680 -0.0968 0.5759 31 1.8795 1.9077 0.0752 0.0282 0.3750 32 1.9435 1.5273 -0.4171 -0.4162 0.9977 33 1.9092 1.8120 -0.1685 -0.0972 0.5772 34 1.8906 2.0571 0.0853 0.1665 1.9513 35 1.9199 2.0976 0.1032 0.1778 1.7218 36 1.9199 2.0283 0.1035 0.1085 1.0475 37 1.8794 1.9076 0.0752 0.0282 0.3751 38 1.7453 1.7459 0.0000 0.0006 39 2.2326 2.2663 0.0362 0.0336 0.9296 40 2.3050 2.2710 -0.0362 -0.0340 0.9402 41 1.1079 1.5137 0.4177 0.4057 0.9713 42 1.5731 1.6323 0.1680 0.0592 0.3521 43 2.0613 1.8854 -0.0853 -0.1759 2.0619 44 2.1264 2.1337 -0.1032 0.0073 -0.0707 45 2.1270 2.0656 -0.1035 -0.0613 0.5924 46 2.0299 2.0288 -0.0752 -0.0010 0.0138 47 1.2393 1.6258 0.3814 0.3865 1.0132 48 -1.8797 -1.5066 0.3807 0.3731 0.9799 49 3.1255 -2.7591 -2.6552 -5.8846 2.2163 50 0.0065 0.3917 0.4857 0.3852 0.7930 51 -0.0196 0.0184 -0.0489 0.0380 -0.7777 52 -3.1387 -3.1141 3.0920 0.0246 0.0079 53 0.0005 0.0002 -0.0003 -0.0003 54 -2.1992 -2.1315 0.0367 0.0677 1.8422 55 1.9854 2.0734 0.0640 0.0880 1.3761 56 -1.9849 -2.0732 -0.0642 -0.0883 1.3754 57 2.0986 2.0782 -0.0272 -0.0203 0.7463 58 0.0000 0.0000 0.0000 0.0000 59 2.2003 2.1320 -0.0373 -0.0683 1.8333 60 0.0005 0.0003 -0.0003 -0.0003 61 -2.0980 -2.0779 0.0270 0.0201 0.7437 62 -2.0002 -1.6359 0.3802 0.3644 0.9583 63 2.1868 2.5533 -2.6561 0.3665 -0.1380 64 0.1193 0.1889 -0.0500 0.0696 -1.3911 65 1.1202 1.4966 0.3796 0.3765 0.9917 66 -0.9760 -0.5974 0.4849 0.3786 0.7809 67 -3.0435 -2.9618 3.0910 0.0817 0.0264 68 0.0000 0.0002 0.0003 0.0002 69 2.1258 2.1034 0.0373 -0.0224 -0.6017 70 -2.1134 -2.0680 0.0642 0.0454 0.7062 71 2.1134 2.0681 -0.0640 -0.0452 0.7069 72 -2.0441 -2.1119 -0.0270 -0.0678 2.5148 73 0.0000 -0.0001 0.0000 -0.0001 74 -2.1257 -2.1028 -0.0367 0.0229 -0.6235 75 0.0000 0.0003 0.0003 0.0003 76 2.0441 2.1122 0.0272 0.0681 2.4999 77 2.0022 1.6365 -0.3814 -0.3657 0.9587 78 -1.1183 -1.4960 -0.3807 -0.3777 0.9921 79 -0.1173 -0.1883 0.0489 -0.0709 -1.4514 80 3.0453 2.9624 -3.0920 -0.0829 0.0268 81 -2.1848 -2.5523 2.6552 -0.3675 -0.1384 82 0.9779 0.5984 -0.4857 -0.3795 0.7813 83 -1.2398 -1.6252 -0.3802 -0.3854 1.0137 84 0.0192 -0.0177 0.0500 -0.0369 -0.7380 85 -3.1255 2.7601 2.6561 5.8856 2.2158 86 1.8794 1.5073 -0.3796 -0.3721 0.9803 87 3.1384 3.1147 -3.0910 -0.0237 0.0077 88 -0.0063 -0.3906 -0.4849 -0.3843 0.7927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 1.3162 1.5082 estimate D2E/DX2 ! ! R2 R(1,6) 2.7073 3.8254 1.5533 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0798 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.413 1.5082 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.077 1.077 1.077 estimate D2E/DX2 ! ! R7 R(3,4) 2.6715 1.5533 3.8254 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0798 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.413 1.5082 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0798 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4112 1.3162 1.5082 estimate D2E/DX2 ! ! R14 R(5,9) 1.077 1.077 1.077 estimate D2E/DX2 ! ! R15 R(6,10) 1.0798 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 86.7785 63.5534 111.3535 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.3435 121.8657 110.0005 estimate D2E/DX2 ! ! A3 A(2,1,12) 122.2512 121.8312 110.0007 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.0205 118.1003 108.3241 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4937 90.0862 109.3896 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.2423 116.3029 107.6836 estimate D2E/DX2 ! ! A7 A(1,2,3) 100.0321 100.0 100.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 130.1177 132.0655 127.9208 estimate D2E/DX2 ! ! A9 A(3,2,8) 129.8478 127.921 132.0659 estimate D2E/DX2 ! ! A10 A(2,3,4) 87.4584 111.3498 63.4794 estimate D2E/DX2 ! ! A11 A(2,3,13) 116.2273 110.0016 121.8655 estimate D2E/DX2 ! ! A12 A(2,3,14) 120.188 110.0015 121.8314 estimate D2E/DX2 ! ! A13 A(4,3,13) 117.8653 108.3255 118.1037 estimate D2E/DX2 ! ! A14 A(4,3,14) 103.8442 109.389 90.1324 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.3006 107.6846 116.3029 estimate D2E/DX2 ! ! A16 A(3,4,5) 87.5086 111.3535 63.5534 estimate D2E/DX2 ! ! A17 A(3,4,15) 103.8183 109.3896 90.0862 estimate D2E/DX2 ! ! A18 A(3,4,16) 117.8624 108.3241 118.1003 estimate D2E/DX2 ! ! A19 A(5,4,15) 120.1855 110.0007 121.8312 estimate D2E/DX2 ! ! A20 A(5,4,16) 116.215 110.0005 121.8657 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.3002 107.6836 116.3029 estimate D2E/DX2 ! ! A22 A(4,5,6) 100.033 100.0 100.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 129.8473 127.9208 132.0655 estimate D2E/DX2 ! ! A24 A(6,5,9) 130.1173 132.0659 127.921 estimate D2E/DX2 ! ! A25 A(1,6,5) 86.727 63.4794 111.3498 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.5226 90.1324 109.389 estimate D2E/DX2 ! ! A27 A(1,6,11) 108.023 118.1037 108.3255 estimate D2E/DX2 ! ! A28 A(5,6,10) 122.2495 121.8314 110.0015 estimate D2E/DX2 ! ! A29 A(5,6,11) 118.3514 121.8655 110.0016 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.2433 116.3029 107.6846 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 93.1527 71.0081 114.719 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -86.3246 -107.7003 -64.0733 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -158.0821 179.0807 -125.1795 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.4406 0.3723 56.0281 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.0521 -1.1249 -6.7234 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -178.4252 -179.8333 174.4842 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0105 0.0292 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -122.1281 -126.0069 -121.796 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.7998 113.7559 121.0868 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.7877 -113.7258 -121.0867 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 119.0736 120.2381 117.1173 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0016 0.001 0.0001 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 122.1537 126.0668 121.7977 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.015 0.0307 0.0018 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -119.057 -120.2065 -117.1155 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -93.7287 -114.6045 -71.0362 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.2924 125.2939 -179.0767 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 10.8243 6.8353 1.1003 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 85.7506 64.18 107.6806 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2282 -55.9216 -0.3599 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -169.6963 -174.3802 179.8171 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0111 0.0 0.0292 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.5135 121.7977 126.0668 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.4875 -121.0867 -113.7258 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.4956 121.0868 113.7559 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -121.002 -117.1155 -120.2065 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.003 0.0001 0.001 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.4833 -121.796 -126.0069 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0191 0.0018 0.0307 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 121.0181 117.1173 120.2381 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 93.7659 114.719 71.0081 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -85.714 -64.0733 -107.7003 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -10.7864 -6.7234 -1.1249 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 169.7338 174.4842 -179.8333 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.2342 -125.1795 179.0807 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2859 56.0281 0.3723 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -93.1184 -71.0362 -114.6045 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.016 1.1003 6.8353 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 158.141 -179.0767 125.2939 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 86.3594 107.6806 64.18 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 178.4618 179.8171 -174.3802 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.3812 -0.3599 -55.9216 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218128 2.606475 1.625147 2 6 0 0.479601 1.424414 1.846307 3 6 0 1.139208 0.551213 0.952488 4 6 0 -0.717609 1.193225 -0.857704 5 6 0 -1.290867 2.036887 0.120187 6 6 0 -0.663390 3.257120 -0.209470 7 1 0 1.212584 3.365433 2.392796 8 1 0 -0.354994 1.239942 2.501485 9 1 0 -1.997890 1.808559 0.899817 10 1 0 0.052933 3.337907 -1.013353 11 1 0 -1.133129 4.176609 0.105510 12 1 0 2.026349 2.655779 0.910848 13 1 0 1.209296 -0.481502 1.258944 14 1 0 2.067105 0.849321 0.487716 15 1 0 -0.148427 1.615125 -1.672509 16 1 0 -1.348848 0.402974 -1.235027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411241 0.000000 3 C 2.163978 1.412967 0.000000 4 C 3.450927 2.966216 2.671469 0.000000 5 C 2.980670 2.547386 2.967359 1.413033 0.000000 6 C 2.707262 2.981855 3.452744 2.163980 1.411160 7 H 1.079505 2.145569 3.162231 4.360032 3.632775 8 H 2.260552 1.076958 2.259730 3.379027 2.679844 9 H 3.391982 2.679808 3.380100 2.259787 1.076958 10 H 2.975626 3.467154 3.579132 2.284211 2.187091 11 H 3.209832 3.633985 4.361695 3.162439 2.145579 12 H 1.079757 2.187184 2.284284 3.577170 3.465847 13 H 3.109628 2.123668 1.079503 3.316304 3.726911 14 H 2.258783 2.167180 1.079756 3.111761 3.580694 15 H 3.704697 3.579505 3.111354 1.079757 2.167213 16 H 4.430054 3.725746 3.316266 1.079505 2.123590 6 7 8 9 10 6 C 0.000000 7 H 3.209797 0.000000 8 H 3.393139 2.643260 0.000000 9 H 2.260473 3.867814 2.363847 0.000000 10 H 1.079756 3.598249 4.113630 3.194527 0.000000 11 H 1.079503 3.375211 3.869135 2.643179 1.833582 12 H 2.975133 1.833573 3.194608 4.112469 2.839404 13 H 4.431759 4.010553 2.637097 3.957195 4.592210 14 H 3.706639 3.269610 3.174022 4.196922 3.535980 15 H 2.258721 4.630619 4.195910 3.174081 1.855535 16 H 3.109304 5.338369 3.955980 2.637135 3.260055 11 12 13 14 15 11 H 0.000000 12 H 3.597748 0.000000 13 H 5.339978 3.260564 0.000000 14 H 4.632324 1.855800 1.761170 0.000000 15 H 3.269892 3.533602 3.851321 3.187728 0.000000 16 H 4.010473 4.590410 3.680528 3.851728 1.761168 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 1.352370 1.078379 -0.261445 2 6 0 1.273709 -0.002478 0.642526 3 6 0 1.336991 -1.085544 -0.262703 4 6 0 -1.334477 -1.087205 -0.262556 5 6 0 -1.273676 -0.003794 0.642533 6 6 0 -1.354891 1.076678 -0.261544 7 1 0 1.685708 2.035062 0.111348 8 1 0 1.181962 -0.004434 1.715567 9 1 0 -1.181885 -0.005369 1.715570 10 1 0 -1.421103 0.930736 -1.329341 11 1 0 -1.689502 2.032937 0.111192 12 1 0 1.418300 0.932795 -1.329308 13 1 0 1.842116 -1.972377 0.089013 14 1 0 1.595195 -0.914273 -1.297048 15 1 0 -1.592532 -0.916581 -1.297046 16 1 0 -1.838412 -1.974710 0.089179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9582761 2.8649021 2.2350384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5479769866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687320. SCF Done: E(RHF) = -231.446201658 A.U. after 13 cycles Convg = 0.7419D-08 -V/T = 2.0026 ********************************************************************** 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 -- -11.18051 -11.17926 -11.17232 -11.17148 -11.16888 Alpha occ. eigenvalues -- -11.16816 -1.08953 -1.06100 -0.88434 -0.86191 Alpha occ. eigenvalues -- -0.78577 -0.75641 -0.65049 -0.63531 -0.57742 Alpha occ. eigenvalues -- -0.56077 -0.56012 -0.54040 -0.47815 -0.46436 Alpha occ. eigenvalues -- -0.45926 -0.31495 -0.22278 Alpha virt. eigenvalues -- 0.09386 0.13834 0.25583 0.27458 0.29227 Alpha virt. eigenvalues -- 0.30655 0.33553 0.33948 0.35088 0.36832 Alpha virt. eigenvalues -- 0.39946 0.41046 0.42540 0.49052 0.54026 Alpha virt. eigenvalues -- 0.54292 0.58433 0.86418 0.87502 0.97866 Alpha virt. eigenvalues -- 0.98243 0.98773 1.00603 1.02627 1.03606 Alpha virt. eigenvalues -- 1.08937 1.11826 1.12777 1.13445 1.17243 Alpha virt. eigenvalues -- 1.22454 1.23345 1.24669 1.29388 1.31481 Alpha virt. eigenvalues -- 1.34362 1.34800 1.36127 1.38107 1.41364 Alpha virt. eigenvalues -- 1.42070 1.44144 1.45364 1.62202 1.62957 Alpha virt. eigenvalues -- 1.70990 1.82163 1.90350 1.99131 2.48394 Alpha virt. eigenvalues -- 2.63722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348104 0.439924 -0.209347 -0.006180 -0.015335 0.047171 2 C 0.439924 5.416087 0.390596 -0.020060 -0.103754 -0.015285 3 C -0.209347 0.390596 5.355371 0.088697 -0.019982 -0.006136 4 C -0.006180 -0.020060 0.088697 5.355658 0.390545 -0.209328 5 C -0.015335 -0.103754 -0.019982 0.390545 5.416126 0.439929 6 C 0.047171 -0.015285 -0.006136 -0.209328 0.439929 5.347884 7 H 0.382337 -0.051590 0.006988 -0.000047 -0.000079 0.000400 8 H -0.019964 0.401761 -0.019898 0.000254 -0.001574 -0.000050 9 H -0.000049 -0.001574 0.000251 -0.019889 0.401761 -0.019969 10 H -0.002332 0.000306 0.000426 -0.012690 -0.049470 0.411924 11 H 0.000407 -0.000078 -0.000047 0.006991 -0.051574 0.382325 12 H 0.411920 -0.049471 -0.012680 0.000429 0.000307 -0.002334 13 H 0.007076 -0.054537 0.380608 -0.000155 -0.000116 -0.000024 14 H -0.012561 -0.054324 0.411837 -0.001601 0.000346 0.000240 15 H 0.000242 0.000347 -0.001602 0.411850 -0.054341 -0.012551 16 H -0.000024 -0.000117 -0.000160 0.380609 -0.054571 0.007074 7 8 9 10 11 12 1 C 0.382337 -0.019964 -0.000049 -0.002332 0.000407 0.411920 2 C -0.051590 0.401761 -0.001574 0.000306 -0.000078 -0.049471 3 C 0.006988 -0.019898 0.000251 0.000426 -0.000047 -0.012680 4 C -0.000047 0.000254 -0.019889 -0.012690 0.006991 0.000429 5 C -0.000079 -0.001574 0.401761 -0.049470 -0.051574 0.000307 6 C 0.000400 -0.000050 -0.019969 0.411924 0.382325 -0.002334 7 H 0.495789 -0.000821 0.000003 -0.000034 0.000068 -0.025926 8 H -0.000821 0.400013 0.000835 0.000010 0.000003 0.000808 9 H 0.000003 0.000835 0.400007 0.000808 -0.000820 0.000011 10 H -0.000034 0.000010 0.000808 0.463131 -0.025922 0.000282 11 H 0.000068 0.000003 -0.000820 -0.025922 0.495739 -0.000034 12 H -0.025926 0.000808 0.000011 0.000282 -0.000034 0.463168 13 H -0.000201 -0.001581 0.000006 0.000001 0.000000 0.000612 14 H 0.000676 0.001050 0.000006 -0.000003 0.000001 -0.003513 15 H 0.000001 0.000006 0.001050 -0.003515 0.000677 -0.000003 16 H 0.000000 0.000006 -0.001581 0.000612 -0.000201 0.000001 13 14 15 16 1 C 0.007076 -0.012561 0.000242 -0.000024 2 C -0.054537 -0.054324 0.000347 -0.000117 3 C 0.380608 0.411837 -0.001602 -0.000160 4 C -0.000155 -0.001601 0.411850 0.380609 5 C -0.000116 0.000346 -0.054341 -0.054571 6 C -0.000024 0.000240 -0.012551 0.007074 7 H -0.000201 0.000676 0.000001 0.000000 8 H -0.001581 0.001050 0.000006 0.000006 9 H 0.000006 0.000006 0.001050 -0.001581 10 H 0.000001 -0.000003 -0.003515 0.000612 11 H 0.000000 0.000001 0.000677 -0.000201 12 H 0.000612 -0.003513 -0.000003 0.000001 13 H 0.521641 -0.037306 -0.000012 0.000017 14 H -0.037306 0.492481 0.000077 -0.000012 15 H -0.000012 0.000077 0.492546 -0.037311 16 H 0.000017 -0.000012 -0.037311 0.521727 Mulliken atomic charges: 1 1 C -0.371390 2 C -0.298230 3 C -0.364922 4 C -0.365082 5 C -0.298218 6 C -0.371273 7 H 0.192435 8 H 0.239140 9 H 0.239144 10 H 0.216464 11 H 0.192465 12 H 0.216423 13 H 0.183970 14 H 0.202604 15 H 0.202539 16 H 0.183931 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037468 2 C -0.059090 3 C 0.021652 4 C 0.021388 5 C -0.059074 6 C 0.037656 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 636.7482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.4766 Z= 0.3934 Tot= 0.6180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7141 YY= -41.0055 ZZ= -33.8786 XY= -0.0043 XZ= 0.0005 YZ= -0.3238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1813 YY= -2.4728 ZZ= 4.6541 XY= -0.0043 XZ= 0.0005 YZ= -0.3238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0068 YYY= 3.5254 ZZZ= 2.4133 XYY= -0.0047 XXY= -1.8540 XXZ= -2.8434 XZZ= -0.0009 YZZ= 0.6053 YYZ= 1.0052 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -525.9039 YYYY= -279.4305 ZZZZ= -103.0333 XXXY= -0.0825 XXXZ= -0.0027 YYYX= 0.0123 YYYZ= 0.0273 ZZZX= 0.0023 ZZZY= -1.1558 XXYY= -114.6403 XXZZ= -92.6751 YYZZ= -67.7585 XXYZ= 0.7812 YYXZ= 0.0016 ZZXY= 0.0012 N-N= 2.215479769866D+02 E-N=-9.809387596458D+02 KE= 2.308375180021D+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 -0.052755802 0.020886269 0.051923249 2 6 0.116125137 0.032776220 -0.052108100 3 6 -0.035862750 -0.055331917 0.018205389 4 6 -0.036847571 -0.055011607 0.017211050 5 6 0.063955531 0.050735194 -0.102981751 6 6 -0.043679517 0.017759635 0.060752208 7 1 -0.006160567 0.009924934 -0.010813573 8 1 0.011839085 0.001414237 -0.003630362 9 1 0.004294366 0.004021042 -0.010987366 10 1 -0.008741360 -0.000691976 0.010047300 11 1 0.013273306 0.003201759 0.008123708 12 1 -0.009975428 -0.000286348 0.008835419 13 1 -0.016138694 -0.008439717 -0.017006437 14 1 -0.014269625 0.001582916 -0.002401160 15 1 0.002284501 -0.004133723 0.013753266 16 1 0.012659388 -0.018406918 0.011077158 ------------------------------------------------------------------- Cartesian Forces: Max 0.116125137 RMS 0.034931845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.147543645 RMS 0.028589549 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00604 0.01762 0.01929 0.01929 0.02716 Eigenvalues --- 0.04237 0.04311 0.04320 0.04496 0.05234 Eigenvalues --- 0.05556 0.05653 0.05838 0.06440 0.06784 Eigenvalues --- 0.06871 0.07526 0.07774 0.08302 0.08410 Eigenvalues --- 0.08472 0.10802 0.12497 0.13671 0.14417 Eigenvalues --- 0.15994 0.15999 0.21996 0.36023 0.36024 Eigenvalues --- 0.36024 0.36024 0.36053 0.36054 0.36054 Eigenvalues --- 0.36054 0.36364 0.36364 0.40269 0.40741 Eigenvalues --- 0.43183 0.437091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D15 D30 1 0.23306 0.22965 0.22336 0.22336 0.22290 D26 D12 D28 D23 D8 1 0.22289 0.21708 0.21590 0.21587 0.21333 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05036 -0.05036 0.00827 0.04311 2 R2 -0.59845 0.59845 0.00000 0.01762 3 R3 0.00319 -0.00319 -0.00188 0.01929 4 R4 0.00264 -0.00264 0.00101 0.01929 5 R5 -0.05024 0.05024 -0.00363 0.02716 6 R6 0.00000 0.00000 -0.00004 0.04237 7 R7 0.59845 -0.59845 0.00000 0.00604 8 R8 -0.00318 0.00318 -0.00005 0.04320 9 R9 -0.00264 0.00264 0.01158 0.04496 10 R10 -0.05025 0.05025 -0.00358 0.05234 11 R11 -0.00264 0.00264 0.00007 0.05556 12 R12 -0.00319 0.00319 0.00014 0.05653 13 R13 0.05034 -0.05034 0.01734 0.05838 14 R14 0.00000 0.00000 -0.00541 0.06440 15 R15 0.00264 -0.00264 -0.00187 0.06784 16 R16 0.00318 -0.00318 -0.00004 0.06871 17 A1 0.11324 -0.11324 -0.00007 0.07526 18 A2 -0.01764 0.01764 0.00664 0.07774 19 A3 -0.01555 0.01555 -0.00654 0.08302 20 A4 -0.02152 0.02152 -0.00012 0.08410 21 A5 0.03344 -0.03344 -0.01503 0.08472 22 A6 -0.01224 0.01224 -0.00001 0.10802 23 A7 0.00027 -0.00027 -0.01030 0.12497 24 A8 -0.00990 0.00990 -0.00001 0.13671 25 A9 0.00963 -0.00963 0.00009 0.14417 26 A10 -0.11321 0.11321 0.00067 0.15994 27 A11 0.03608 -0.03608 0.00000 0.15999 28 A12 0.03872 -0.03872 0.12896 0.21996 29 A13 0.01916 -0.01916 -0.00135 0.36023 30 A14 -0.03795 0.03795 -0.00852 0.36024 31 A15 0.02299 -0.02299 -0.00028 0.36024 32 A16 -0.11307 0.11307 -0.00853 0.36024 33 A17 -0.03806 0.03806 -0.00141 0.36053 34 A18 0.01917 -0.01917 0.00054 0.36054 35 A19 0.03873 -0.03873 0.00013 0.36054 36 A20 0.03609 -0.03609 0.00054 0.36054 37 A21 0.02300 -0.02300 -0.00581 0.36364 38 A22 0.00029 -0.00029 -0.00581 0.36364 39 A23 0.00962 -0.00962 0.00005 0.40269 40 A24 -0.00991 0.00991 0.00000 0.40741 41 A25 0.11338 -0.11338 0.01154 0.43183 42 A26 0.03333 -0.03333 -0.00814 0.43709 43 A27 -0.02152 0.02152 0.000001000.00000 44 A28 -0.01553 0.01553 0.000001000.00000 45 A29 -0.01761 0.01761 0.000001000.00000 46 A30 -0.01224 0.01224 0.000001000.00000 47 D1 0.09491 -0.09491 0.000001000.00000 48 D2 0.09466 -0.09466 0.000001000.00000 49 D3 0.13048 -0.13048 0.000001000.00000 50 D4 0.13022 -0.13022 0.000001000.00000 51 D5 -0.01643 0.01643 0.000001000.00000 52 D6 -0.01668 0.01668 0.000001000.00000 53 D7 -0.00006 0.00006 0.000001000.00000 54 D8 0.01230 -0.01230 0.000001000.00000 55 D9 0.01740 -0.01740 0.000001000.00000 56 D10 -0.01747 0.01747 0.000001000.00000 57 D11 -0.00511 0.00511 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 -0.01242 0.01242 0.000001000.00000 60 D14 -0.00007 0.00007 0.000001000.00000 61 D15 0.00503 -0.00503 0.000001000.00000 62 D16 0.09466 -0.09466 0.000001000.00000 63 D17 0.12593 -0.12593 0.000001000.00000 64 D18 -0.01209 0.01209 0.000001000.00000 65 D19 0.09477 -0.09477 0.000001000.00000 66 D20 0.12603 -0.12603 0.000001000.00000 67 D21 -0.01198 0.01198 0.000001000.00000 68 D22 0.00006 -0.00006 0.000001000.00000 69 D23 0.00715 -0.00715 0.000001000.00000 70 D24 0.01914 -0.01914 0.000001000.00000 71 D25 -0.01908 0.01908 0.000001000.00000 72 D26 -0.01199 0.01199 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00701 0.00701 0.000001000.00000 75 D29 0.00007 -0.00007 0.000001000.00000 76 D30 0.01207 -0.01207 0.000001000.00000 77 D31 -0.09503 0.09503 0.000001000.00000 78 D32 -0.09508 0.09508 0.000001000.00000 79 D33 0.01175 -0.01175 0.000001000.00000 80 D34 0.01169 -0.01169 0.000001000.00000 81 D35 -0.12620 0.12620 0.000001000.00000 82 D36 -0.12625 0.12625 0.000001000.00000 83 D37 -0.09455 0.09455 0.000001000.00000 84 D38 0.01675 -0.01675 0.000001000.00000 85 D39 -0.13020 0.13020 0.000001000.00000 86 D40 -0.09435 0.09435 0.000001000.00000 87 D41 0.01696 -0.01696 0.000001000.00000 88 D42 -0.13000 0.13000 0.000001000.00000 RFO step: Lambda0=4.464737053D-02 Lambda=-6.59175802D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.062 Iteration 1 RMS(Cart)= 0.03704551 RMS(Int)= 0.00069601 Iteration 2 RMS(Cart)= 0.00107075 RMS(Int)= 0.00026866 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00026866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66686 -0.01836 0.00000 0.01579 0.01580 2.68266 R2 5.11598 0.00113 0.00000 -0.20209 -0.20248 4.91351 R3 2.03997 -0.00068 0.00000 0.00102 0.00102 2.04099 R4 2.04044 -0.01332 0.00000 -0.00008 -0.00008 2.04036 R5 2.67012 0.00876 0.00000 -0.01634 -0.01637 2.65375 R6 2.03515 -0.01163 0.00000 -0.00084 -0.00084 2.03431 R7 5.04834 -0.01148 0.00000 0.19864 0.19903 5.24737 R8 2.03997 0.00220 0.00000 -0.00091 -0.00091 2.03906 R9 2.04044 -0.01079 0.00000 -0.00168 -0.00168 2.03877 R10 2.67025 0.00883 0.00000 -0.01634 -0.01637 2.65387 R11 2.04044 -0.01079 0.00000 -0.00168 -0.00168 2.03877 R12 2.03997 0.00220 0.00000 -0.00091 -0.00091 2.03906 R13 2.66671 -0.01839 0.00000 0.01579 0.01580 2.68250 R14 2.03515 -0.01163 0.00000 -0.00084 -0.00084 2.03431 R15 2.04044 -0.01333 0.00000 -0.00008 -0.00008 2.04036 R16 2.03997 -0.00068 0.00000 0.00102 0.00102 2.04099 A1 1.51457 0.01447 0.00000 0.04058 0.04064 1.55522 A2 2.06548 0.00301 0.00000 -0.00502 -0.00522 2.06026 A3 2.13369 -0.00233 0.00000 -0.00564 -0.00634 2.12735 A4 1.88531 -0.00976 0.00000 -0.00930 -0.00902 1.87629 A5 1.63177 -0.00924 0.00000 0.00999 0.00984 1.64161 A6 2.02881 0.00069 0.00000 -0.00436 -0.00452 2.02429 A7 1.74589 0.14754 0.00000 0.01604 0.01600 1.76189 A8 2.27098 -0.07444 0.00000 -0.01140 -0.01137 2.25961 A9 2.26627 -0.07318 0.00000 -0.00466 -0.00464 2.26163 A10 1.52644 0.01732 0.00000 -0.03521 -0.03526 1.49118 A11 2.02855 0.00217 0.00000 0.01321 0.01295 2.04150 A12 2.09768 -0.00373 0.00000 0.01272 0.01203 2.10971 A13 2.05714 -0.01618 0.00000 0.00289 0.00276 2.05989 A14 1.81242 -0.01315 0.00000 -0.01496 -0.01444 1.79798 A15 1.90766 0.00917 0.00000 0.00894 0.00860 1.91626 A16 1.52731 0.01733 0.00000 -0.03517 -0.03522 1.49209 A17 1.81197 -0.01318 0.00000 -0.01500 -0.01448 1.79749 A18 2.05709 -0.01616 0.00000 0.00289 0.00276 2.05985 A19 2.09763 -0.00370 0.00000 0.01273 0.01203 2.10967 A20 2.02833 0.00215 0.00000 0.01321 0.01295 2.04129 A21 1.90765 0.00917 0.00000 0.00895 0.00861 1.91625 A22 1.74591 0.14754 0.00000 0.01605 0.01600 1.76191 A23 2.26626 -0.07317 0.00000 -0.00466 -0.00465 2.26162 A24 2.27098 -0.07445 0.00000 -0.01141 -0.01138 2.25960 A25 1.51367 0.01444 0.00000 0.04063 0.04070 1.55437 A26 1.63228 -0.00919 0.00000 0.00996 0.00981 1.64208 A27 1.88536 -0.00978 0.00000 -0.00930 -0.00902 1.87634 A28 2.13366 -0.00235 0.00000 -0.00564 -0.00633 2.12732 A29 2.06562 0.00304 0.00000 -0.00501 -0.00521 2.06041 A30 2.02883 0.00068 0.00000 -0.00437 -0.00453 2.02430 D1 1.62582 -0.01047 0.00000 0.02961 0.02908 1.65490 D2 -1.50665 -0.00101 0.00000 0.03170 0.03117 -1.47547 D3 -2.75905 -0.01328 0.00000 0.04070 0.04054 -2.71851 D4 0.39166 -0.00382 0.00000 0.04279 0.04264 0.43430 D5 0.01836 -0.00872 0.00000 -0.00794 -0.00798 0.01039 D6 -3.11411 0.00074 0.00000 -0.00585 -0.00588 -3.11999 D7 0.00018 -0.00003 0.00000 -0.00002 -0.00002 0.00016 D8 -2.13154 0.00154 0.00000 0.00442 0.00409 -2.12745 D9 2.07345 0.00699 0.00000 0.00743 0.00731 2.08076 D10 -2.07324 -0.00702 0.00000 -0.00746 -0.00734 -2.08058 D11 2.07823 -0.00546 0.00000 -0.00302 -0.00323 2.07500 D12 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 D13 2.13198 -0.00157 0.00000 -0.00447 -0.00414 2.12784 D14 0.00026 -0.00001 0.00000 -0.00003 -0.00003 0.00024 D15 -2.07794 0.00545 0.00000 0.00298 0.00320 -2.07474 D16 -1.63587 0.00958 0.00000 0.03400 0.03363 -1.60225 D17 2.55328 0.01810 0.00000 0.04676 0.04680 2.60008 D18 0.18892 0.00413 0.00000 -0.00280 -0.00311 0.18581 D19 1.49663 0.00015 0.00000 0.03187 0.03148 1.52811 D20 -0.59740 0.00867 0.00000 0.04463 0.04465 -0.55275 D21 -2.96176 -0.00531 0.00000 -0.00493 -0.00526 -2.96702 D22 0.00019 -0.00002 0.00000 0.00002 0.00002 0.00021 D23 2.10336 -0.00059 0.00000 0.00263 0.00293 2.10629 D24 -2.06800 -0.00868 0.00000 0.00439 0.00456 -2.06344 D25 2.06814 0.00866 0.00000 -0.00437 -0.00454 2.06360 D26 -2.11188 0.00809 0.00000 -0.00176 -0.00162 -2.11350 D27 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D28 -2.10283 0.00056 0.00000 -0.00259 -0.00290 -2.10573 D29 0.00033 -0.00001 0.00000 0.00002 0.00002 0.00035 D30 2.11217 -0.00810 0.00000 0.00178 0.00164 2.11381 D31 1.63652 -0.00965 0.00000 -0.03413 -0.03377 1.60276 D32 -1.49599 -0.00022 0.00000 -0.03199 -0.03160 -1.52759 D33 -0.18826 -0.00416 0.00000 0.00268 0.00299 -0.18527 D34 2.96241 0.00527 0.00000 0.00482 0.00516 2.96757 D35 -2.55227 -0.01814 0.00000 -0.04686 -0.04690 -2.59917 D36 0.59840 -0.00870 0.00000 -0.04471 -0.04473 0.55367 D37 -1.62522 0.01039 0.00000 -0.02950 -0.02897 -1.65420 D38 -0.01773 0.00868 0.00000 0.00804 0.00808 -0.00966 D39 2.76008 0.01324 0.00000 -0.04062 -0.04046 2.71962 D40 1.50726 0.00093 0.00000 -0.03161 -0.03108 1.47617 D41 3.11475 -0.00077 0.00000 0.00594 0.00596 3.12071 D42 -0.39062 0.00379 0.00000 -0.04272 -0.04257 -0.43320 Item Value Threshold Converged? Maximum Force 0.147544 0.000450 NO RMS Force 0.028590 0.000300 NO Maximum Displacement 0.088834 0.001800 NO RMS Displacement 0.037108 0.001200 NO Predicted change in Energy=-2.897027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182959 2.627932 1.589786 2 6 0 0.487082 1.416380 1.841119 3 6 0 1.172149 0.533876 0.990275 4 6 0 -0.757893 1.201132 -0.891283 5 6 0 -1.288480 2.030589 0.110079 6 6 0 -0.624112 3.252871 -0.172187 7 1 0 1.168048 3.390184 2.354801 8 1 0 -0.346017 1.229125 2.496680 9 1 0 -1.996816 1.800447 0.887365 10 1 0 0.085206 3.342868 -0.981227 11 1 0 -1.090562 4.171285 0.152519 12 1 0 1.998880 2.681331 0.884663 13 1 0 1.238882 -0.496158 1.304703 14 1 0 2.091966 0.829653 0.510262 15 1 0 -0.175401 1.613271 -1.700484 16 1 0 -1.395839 0.414697 -1.263891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419602 0.000000 3 C 2.178211 1.404303 0.000000 4 C 3.458088 3.010369 2.776789 0.000000 5 C 2.941830 2.554677 3.011576 1.404368 0.000000 6 C 2.600116 2.942933 3.459885 2.178217 1.419518 7 H 1.080046 2.150229 3.165509 4.363286 3.594691 8 H 2.262053 1.076512 2.248879 3.413022 2.688204 9 H 3.359925 2.688291 3.414254 2.248932 1.076512 10 H 2.885534 3.440712 3.599820 2.303463 2.190899 11 H 3.101060 3.595808 4.364910 3.165754 2.150245 12 H 1.079712 2.190991 2.303519 3.597885 3.439503 13 H 3.137569 2.123852 1.079022 3.419102 3.768174 14 H 2.285930 2.165891 1.078870 3.197503 3.609683 15 H 3.701426 3.608407 3.197056 1.078870 2.165927 16 H 4.437576 3.766942 3.419069 1.079024 2.123777 6 7 8 9 10 6 C 0.000000 7 H 3.101026 0.000000 8 H 3.360913 2.642480 0.000000 9 H 2.261969 3.833667 2.375172 0.000000 10 H 1.079711 3.507687 4.092640 3.194607 0.000000 11 H 1.080044 3.249844 3.834807 2.642379 1.831416 12 H 2.885078 1.831409 3.194689 4.091644 2.753421 13 H 4.439275 4.026336 2.628557 3.989775 4.614604 14 H 3.703350 3.288203 3.170047 4.219335 3.545121 15 H 2.285896 4.626836 4.218158 3.170102 1.891231 16 H 3.137294 5.340597 3.988398 2.628570 3.293567 11 12 13 14 15 11 H 0.000000 12 H 3.507229 0.000000 13 H 5.342178 3.294005 0.000000 14 H 4.628496 1.891443 1.765408 0.000000 15 H 3.288552 3.542773 3.934594 3.262271 0.000000 16 H 4.026334 4.612812 3.790658 3.935047 1.765407 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 1.298812 1.090291 -0.252426 2 6 0 1.277316 -0.016605 0.636162 3 6 0 1.389668 -1.085974 -0.267105 4 6 0 -1.387120 -1.087764 -0.267007 5 6 0 -1.277360 -0.017932 0.636133 6 6 0 -1.301303 1.088714 -0.252570 7 1 0 1.623055 2.045351 0.133875 8 1 0 1.187514 -0.031317 1.708821 9 1 0 -1.187658 -0.032265 1.708806 10 1 0 -1.378071 0.959971 -1.321826 11 1 0 -1.626788 2.043373 0.133668 12 1 0 1.375349 0.961889 -1.321740 13 1 0 1.897206 -1.971324 0.083392 14 1 0 1.632517 -0.911903 -1.303775 15 1 0 -1.629752 -0.914352 -1.303838 16 1 0 -1.893451 -1.973807 0.083490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9318876 2.8651462 2.2240739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3182289299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.454799955 A.U. after 12 cycles Convg = 0.8827D-08 -V/T = 2.0027 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 -0.057785217 0.033961358 0.034582228 2 6 0.113557790 0.013798195 -0.057105420 3 6 -0.029314768 -0.046474247 0.040942147 4 6 -0.055096799 -0.037579770 0.015784115 5 6 0.062238821 0.031464815 -0.107151261 6 6 -0.023159451 0.021992930 0.068333630 7 1 -0.005486497 0.008089899 -0.010258391 8 1 0.011188632 0.001341744 -0.003367045 9 1 0.003998427 0.003825325 -0.010376807 10 1 -0.009558649 -0.001732285 0.008446096 11 1 0.012165091 0.001983488 0.006943903 12 1 -0.008840923 -0.001997942 0.009137989 13 1 -0.016809743 -0.008807120 -0.017711702 14 1 -0.013604775 0.002583191 -0.003129866 15 1 0.003326735 -0.003261289 0.013393442 16 1 0.013181325 -0.019188292 0.011536944 ------------------------------------------------------------------- Cartesian Forces: Max 0.113557790 RMS 0.034224380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.137759721 RMS 0.026721124 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06451 0.00605 0.01763 0.01929 0.01929 Eigenvalues --- 0.02717 0.04243 0.04376 0.04515 0.05127 Eigenvalues --- 0.05420 0.05733 0.05929 0.06347 0.06786 Eigenvalues --- 0.06908 0.07466 0.07753 0.08242 0.08399 Eigenvalues --- 0.08422 0.10726 0.12424 0.13633 0.14556 Eigenvalues --- 0.15993 0.15999 0.22048 0.36017 0.36023 Eigenvalues --- 0.36024 0.36024 0.36051 0.36053 0.36054 Eigenvalues --- 0.36054 0.36364 0.36364 0.38742 0.40381 Eigenvalues --- 0.40636 0.437021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D42 D3 1 0.59569 -0.59561 0.13403 -0.13381 0.13377 D39 D35 D17 D36 D20 1 -0.13350 -0.13075 0.13048 -0.13026 0.13004 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04967 0.04967 0.01195 -0.06451 2 R2 -0.59561 -0.59561 0.00000 0.00605 3 R3 0.00316 0.00316 0.00000 0.01763 4 R4 0.00264 0.00264 0.00098 0.01929 5 R5 -0.05027 -0.05027 -0.00173 0.01929 6 R6 0.00002 0.00002 -0.00346 0.02717 7 R7 0.59569 0.59569 -0.00003 0.04243 8 R8 -0.00316 -0.00316 -0.00005 0.04376 9 R9 -0.00260 -0.00260 0.01183 0.04515 10 R10 -0.05028 -0.05028 0.00818 0.05127 11 R11 -0.00260 -0.00260 -0.00001 0.05420 12 R12 -0.00316 -0.00316 0.00003 0.05733 13 R13 0.04966 0.04966 -0.01376 0.05929 14 R14 0.00002 0.00002 -0.00693 0.06347 15 R15 0.00264 0.00264 0.00019 0.06786 16 R16 0.00316 0.00316 -0.00002 0.06908 17 A1 0.11281 0.11281 0.00005 0.07466 18 A2 -0.01943 -0.01943 -0.00362 0.07753 19 A3 -0.02044 -0.02044 -0.00873 0.08242 20 A4 -0.01633 -0.01633 -0.00048 0.08399 21 A5 0.03759 0.03759 0.01396 0.08422 22 A6 -0.01504 -0.01504 0.00000 0.10726 23 A7 -0.00160 -0.00160 -0.01015 0.12424 24 A8 -0.00895 -0.00895 0.00000 0.13633 25 A9 0.01054 0.01054 0.00008 0.14556 26 A10 -0.11257 -0.11257 -0.00029 0.15993 27 A11 0.03546 0.03546 0.00000 0.15999 28 A12 0.03518 0.03518 0.12065 0.22048 29 A13 0.01454 0.01454 -0.00941 0.36017 30 A14 -0.03998 -0.03998 -0.00556 0.36023 31 A15 0.02501 0.02501 -0.00011 0.36024 32 A16 -0.11244 -0.11244 0.00005 0.36024 33 A17 -0.04008 -0.04008 -0.00222 0.36051 34 A18 0.01455 0.01455 0.00158 0.36053 35 A19 0.03519 0.03519 -0.00007 0.36054 36 A20 0.03548 0.03548 0.00018 0.36054 37 A21 0.02502 0.02502 -0.00765 0.36364 38 A22 -0.00158 -0.00158 -0.00004 0.36364 39 A23 0.01053 0.01053 -0.00517 0.38742 40 A24 -0.00896 -0.00896 -0.00003 0.40381 41 A25 0.11296 0.11296 0.00001 0.40636 42 A26 0.03747 0.03747 -0.00752 0.43702 43 A27 -0.01633 -0.01633 0.000001000.00000 44 A28 -0.02042 -0.02042 0.000001000.00000 45 A29 -0.01941 -0.01941 0.000001000.00000 46 A30 -0.01505 -0.01505 0.000001000.00000 47 D1 0.09271 0.09271 0.000001000.00000 48 D2 0.09298 0.09298 0.000001000.00000 49 D3 0.13377 0.13377 0.000001000.00000 50 D4 0.13403 0.13403 0.000001000.00000 51 D5 -0.02120 -0.02120 0.000001000.00000 52 D6 -0.02094 -0.02094 0.000001000.00000 53 D7 -0.00006 -0.00006 0.000001000.00000 54 D8 0.01113 0.01113 0.000001000.00000 55 D9 0.01657 0.01657 0.000001000.00000 56 D10 -0.01664 -0.01664 0.000001000.00000 57 D11 -0.00545 -0.00545 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.01125 -0.01125 0.000001000.00000 60 D14 -0.00006 -0.00006 0.000001000.00000 61 D15 0.00538 0.00538 0.000001000.00000 62 D16 0.09328 0.09328 0.000001000.00000 63 D17 0.13048 0.13048 0.000001000.00000 64 D18 -0.01852 -0.01852 0.000001000.00000 65 D19 0.09284 0.09284 0.000001000.00000 66 D20 0.13004 0.13004 0.000001000.00000 67 D21 -0.01896 -0.01896 0.000001000.00000 68 D22 0.00006 0.00006 0.000001000.00000 69 D23 0.00951 0.00951 0.000001000.00000 70 D24 0.01958 0.01958 0.000001000.00000 71 D25 -0.01951 -0.01951 0.000001000.00000 72 D26 -0.01006 -0.01006 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 -0.00938 -0.00938 0.000001000.00000 75 D29 0.00007 0.00007 0.000001000.00000 76 D30 0.01014 0.01014 0.000001000.00000 77 D31 -0.09364 -0.09364 0.000001000.00000 78 D32 -0.09314 -0.09314 0.000001000.00000 79 D33 0.01819 0.01819 0.000001000.00000 80 D34 0.01868 0.01868 0.000001000.00000 81 D35 -0.13075 -0.13075 0.000001000.00000 82 D36 -0.13026 -0.13026 0.000001000.00000 83 D37 -0.09235 -0.09235 0.000001000.00000 84 D38 0.02153 0.02153 0.000001000.00000 85 D39 -0.13350 -0.13350 0.000001000.00000 86 D40 -0.09266 -0.09266 0.000001000.00000 87 D41 0.02122 0.02122 0.000001000.00000 88 D42 -0.13381 -0.13381 0.000001000.00000 RFO step: Lambda0=2.142814543D-03 Lambda=-5.93147117D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.08326605 RMS(Int)= 0.00302490 Iteration 2 RMS(Cart)= 0.00378955 RMS(Int)= 0.00099101 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00099099 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68266 -0.00688 0.00000 -0.01100 -0.01101 2.67165 R2 4.91351 -0.01307 0.00000 0.05057 0.05186 4.96537 R3 2.04099 -0.00148 0.00000 -0.00146 -0.00146 2.03954 R4 2.04036 -0.01275 0.00000 -0.00979 -0.00979 2.03057 R5 2.65375 -0.00843 0.00000 0.00175 0.00181 2.65555 R6 2.03431 -0.01094 0.00000 -0.00807 -0.00807 2.02625 R7 5.24737 0.00285 0.00000 -0.08667 -0.08796 5.15941 R8 2.03906 0.00221 0.00000 0.00203 0.00203 2.04108 R9 2.03877 -0.00950 0.00000 -0.00676 -0.00676 2.03201 R10 2.65387 -0.00837 0.00000 0.00177 0.00182 2.65569 R11 2.03877 -0.00950 0.00000 -0.00676 -0.00676 2.03201 R12 2.03906 0.00221 0.00000 0.00203 0.00203 2.04109 R13 2.68250 -0.00691 0.00000 -0.01099 -0.01099 2.67151 R14 2.03431 -0.01094 0.00000 -0.00806 -0.00806 2.02625 R15 2.04036 -0.01275 0.00000 -0.00980 -0.00980 2.03056 R16 2.04099 -0.00148 0.00000 -0.00145 -0.00145 2.03953 A1 1.55522 0.01650 0.00000 0.01360 0.01115 1.56636 A2 2.06026 0.00276 0.00000 0.01159 0.01210 2.07237 A3 2.12735 -0.00352 0.00000 -0.00375 -0.00362 2.12373 A4 1.87629 -0.00835 0.00000 -0.01863 -0.01835 1.85794 A5 1.64161 -0.01033 0.00000 -0.01703 -0.01567 1.62595 A6 2.02429 0.00131 0.00000 0.00057 -0.00003 2.02426 A7 1.76189 0.13775 0.00000 0.15279 0.15290 1.91479 A8 2.25961 -0.06929 0.00000 -0.07580 -0.07605 2.18356 A9 2.26163 -0.06857 0.00000 -0.07724 -0.07736 2.18426 A10 1.49118 0.01349 0.00000 0.03990 0.03779 1.52896 A11 2.04150 0.00332 0.00000 0.00786 0.00907 2.05057 A12 2.10971 -0.00345 0.00000 -0.00806 -0.00763 2.10207 A13 2.05989 -0.01667 0.00000 -0.03806 -0.03621 2.02369 A14 1.79798 -0.01105 0.00000 -0.01654 -0.01746 1.78052 A15 1.91626 0.00875 0.00000 0.00883 0.00786 1.92412 A16 1.49209 0.01350 0.00000 0.03983 0.03771 1.52980 A17 1.79749 -0.01109 0.00000 -0.01655 -0.01747 1.78002 A18 2.05985 -0.01665 0.00000 -0.03803 -0.03618 2.02367 A19 2.10967 -0.00343 0.00000 -0.00804 -0.00762 2.10205 A20 2.04129 0.00331 0.00000 0.00787 0.00909 2.05038 A21 1.91625 0.00875 0.00000 0.00883 0.00786 1.92412 A22 1.76191 0.13776 0.00000 0.15279 0.15291 1.91482 A23 2.26162 -0.06857 0.00000 -0.07723 -0.07736 2.18426 A24 2.25960 -0.06930 0.00000 -0.07581 -0.07606 2.18353 A25 1.55437 0.01648 0.00000 0.01363 0.01119 1.56555 A26 1.64208 -0.01030 0.00000 -0.01700 -0.01564 1.62644 A27 1.87634 -0.00836 0.00000 -0.01866 -0.01838 1.85795 A28 2.12732 -0.00354 0.00000 -0.00376 -0.00363 2.12369 A29 2.06041 0.00279 0.00000 0.01159 0.01210 2.07251 A30 2.02430 0.00130 0.00000 0.00056 -0.00004 2.02426 D1 1.65490 -0.01256 0.00000 -0.03844 -0.03811 1.61679 D2 -1.47547 -0.00305 0.00000 -0.01560 -0.01444 -1.48991 D3 -2.71851 -0.01242 0.00000 -0.05020 -0.05076 -2.76927 D4 0.43430 -0.00291 0.00000 -0.02736 -0.02708 0.40722 D5 0.01039 -0.01055 0.00000 -0.02673 -0.02648 -0.01609 D6 -3.11999 -0.00104 0.00000 -0.00389 -0.00280 -3.12279 D7 0.00016 -0.00003 0.00000 -0.00003 -0.00003 0.00013 D8 -2.12745 0.00257 0.00000 0.00316 0.00327 -2.12418 D9 2.08076 0.00742 0.00000 0.01413 0.01368 2.09444 D10 -2.08058 -0.00745 0.00000 -0.01416 -0.01371 -2.09429 D11 2.07500 -0.00485 0.00000 -0.01097 -0.01042 2.06458 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 2.12784 -0.00260 0.00000 -0.00322 -0.00332 2.12452 D14 0.00024 -0.00001 0.00000 -0.00003 -0.00003 0.00021 D15 -2.07474 0.00484 0.00000 0.01093 0.01038 -2.06436 D16 -1.60225 0.00768 0.00000 0.00861 0.01166 -1.59058 D17 2.60008 0.01875 0.00000 0.02895 0.03027 2.63035 D18 0.18581 0.00264 0.00000 0.01265 0.01323 0.19904 D19 1.52811 -0.00185 0.00000 -0.01425 -0.01201 1.51610 D20 -0.55275 0.00922 0.00000 0.00609 0.00660 -0.54615 D21 -2.96702 -0.00688 0.00000 -0.01022 -0.01044 -2.97746 D22 0.00021 -0.00002 0.00000 -0.00004 -0.00003 0.00018 D23 2.10629 -0.00105 0.00000 -0.00023 -0.00056 2.10573 D24 -2.06344 -0.00814 0.00000 -0.02400 -0.02342 -2.08686 D25 2.06360 0.00812 0.00000 0.02396 0.02338 2.08698 D26 -2.11350 0.00709 0.00000 0.02377 0.02286 -2.09064 D27 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D28 -2.10573 0.00103 0.00000 0.00014 0.00047 -2.10526 D29 0.00035 -0.00001 0.00000 -0.00005 -0.00005 0.00030 D30 2.11381 -0.00710 0.00000 -0.02382 -0.02291 2.09090 D31 1.60276 -0.00776 0.00000 -0.00873 -0.01177 1.59099 D32 -1.52759 0.00177 0.00000 0.01415 0.01191 -1.51568 D33 -0.18527 -0.00268 0.00000 -0.01270 -0.01329 -0.19855 D34 2.96757 0.00685 0.00000 0.01017 0.01040 2.97797 D35 -2.59917 -0.01880 0.00000 -0.02905 -0.03037 -2.62953 D36 0.55367 -0.00926 0.00000 -0.00617 -0.00668 0.54699 D37 -1.65420 0.01250 0.00000 0.03826 0.03794 -1.61626 D38 -0.00966 0.01052 0.00000 0.02661 0.02636 0.01670 D39 2.71962 0.01239 0.00000 0.05004 0.05060 2.77022 D40 1.47617 0.00298 0.00000 0.01541 0.01425 1.49042 D41 3.12071 0.00101 0.00000 0.00375 0.00267 3.12338 D42 -0.43320 0.00288 0.00000 0.02719 0.02692 -0.40628 Item Value Threshold Converged? Maximum Force 0.137760 0.000450 NO RMS Force 0.026721 0.000300 NO Maximum Displacement 0.278857 0.001800 NO RMS Displacement 0.082728 0.001200 NO Predicted change in Energy=-6.532944D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187729 2.684581 1.625244 2 6 0 0.562654 1.430359 1.812265 3 6 0 1.147747 0.477610 0.960980 4 6 0 -0.749938 1.133644 -0.889056 5 6 0 -1.254049 2.058689 0.041059 6 6 0 -0.638408 3.316049 -0.155356 7 1 0 1.117001 3.421827 2.410294 8 1 0 -0.256939 1.242927 2.477731 9 1 0 -1.971286 1.836090 0.806389 10 1 0 0.087337 3.473856 -0.931888 11 1 0 -1.134005 4.200220 0.215397 12 1 0 1.996216 2.814007 0.929390 13 1 0 1.150499 -0.550851 1.290930 14 1 0 2.059028 0.702484 0.436337 15 1 0 -0.149399 1.465706 -1.716911 16 1 0 -1.404138 0.332282 -1.199625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413778 0.000000 3 C 2.305117 1.405258 0.000000 4 C 3.532940 3.017959 2.730242 0.000000 5 C 2.977191 2.613882 3.019054 1.405330 0.000000 6 C 2.627559 2.978239 3.534585 2.305135 1.413700 7 H 1.079276 2.151948 3.281748 4.427974 3.618466 8 H 2.211824 1.072244 2.204401 3.404445 2.756277 9 H 3.371919 2.756312 3.405544 2.204463 1.072244 10 H 2.893569 3.454299 3.699312 2.485852 2.179138 11 H 3.110511 3.619498 4.429460 3.281953 2.151966 12 H 1.074531 2.179232 2.485890 3.697530 3.453094 13 H 3.252871 2.131325 1.080095 3.346867 3.762144 14 H 2.470095 2.159194 1.075292 3.135738 3.601669 15 H 3.800470 3.600466 3.135287 1.075294 2.159246 16 H 4.497886 3.761054 3.346857 1.080098 2.131269 6 7 8 9 10 6 C 0.000000 7 H 3.110500 0.000000 8 H 3.372907 2.576793 0.000000 9 H 2.211740 3.824210 2.466619 0.000000 10 H 1.074528 3.497584 4.089141 3.153064 0.000000 11 H 1.079274 3.238904 3.825308 2.576707 1.826347 12 H 2.893089 1.826347 3.153151 4.088095 2.746557 13 H 4.499427 4.127501 2.570411 3.959521 4.719057 14 H 3.802234 3.489806 3.134178 4.203026 3.666075 15 H 2.470092 4.739620 4.201930 3.134247 2.169095 16 H 3.252647 5.378935 3.958319 2.570446 3.487932 11 12 13 14 15 11 H 0.000000 12 H 3.497093 0.000000 13 H 5.380372 3.488297 0.000000 14 H 4.741143 2.169234 1.768221 0.000000 15 H 3.490105 3.663945 3.847512 3.177442 0.000000 16 H 4.127494 4.717422 3.675453 3.847979 1.768221 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 1.312421 1.151937 -0.236156 2 6 0 1.306931 -0.007630 0.572636 3 6 0 1.366495 -1.152543 -0.240000 4 6 0 -1.363746 -1.154529 -0.239879 5 6 0 -1.306950 -0.009289 0.572618 6 6 0 -1.315137 1.150091 -0.236282 7 1 0 1.617406 2.089474 0.202985 8 1 0 1.233278 -0.013044 1.642334 9 1 0 -1.233341 -0.014364 1.642321 10 1 0 -1.374808 1.090364 -1.307488 11 1 0 -1.621497 2.087199 0.202813 12 1 0 1.371748 1.092513 -1.307400 13 1 0 1.839766 -2.031913 0.171499 14 1 0 1.590245 -1.065603 -1.288155 15 1 0 -1.587195 -1.068221 -1.288153 16 1 0 -1.835686 -2.034616 0.171621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6580329 2.9022067 2.1346976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3163922354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.510403582 A.U. after 13 cycles Convg = 0.2132D-08 -V/T = 2.0034 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 -0.047830185 -0.000612519 0.022463453 2 6 0.089252519 0.015407975 -0.042414995 3 6 -0.024178868 -0.015352517 0.033731137 4 6 -0.037748833 -0.010663477 0.020485960 5 6 0.048114831 0.029549688 -0.082535897 6 6 -0.022937981 -0.009212213 0.046724712 7 1 -0.006549007 0.005392675 -0.009443686 8 1 0.006331563 0.000151215 0.000684508 9 1 -0.000380182 0.002467023 -0.005860046 10 1 -0.004837904 -0.004489966 0.001278767 11 1 0.010461278 -0.000492903 0.007134438 12 1 -0.002850624 -0.005188174 0.003214013 13 1 -0.017178642 -0.003926366 -0.014532452 14 1 -0.007895043 0.007932871 -0.004317227 15 1 0.006425737 0.002990891 0.009657347 16 1 0.011801342 -0.013954203 0.013729968 ------------------------------------------------------------------- Cartesian Forces: Max 0.089252519 RMS 0.025548692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069498764 RMS 0.015301182 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.07882 0.00607 0.00880 0.01758 0.01931 Eigenvalues --- 0.02066 0.03201 0.03968 0.04656 0.05044 Eigenvalues --- 0.05538 0.05640 0.05792 0.06235 0.06785 Eigenvalues --- 0.06888 0.07424 0.07494 0.07907 0.08289 Eigenvalues --- 0.08322 0.10399 0.11674 0.13319 0.15701 Eigenvalues --- 0.15979 0.16018 0.32150 0.36021 0.36024 Eigenvalues --- 0.36024 0.36040 0.36052 0.36054 0.36054 Eigenvalues --- 0.36270 0.36364 0.36821 0.38959 0.40213 Eigenvalues --- 0.40985 0.600171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D39 1 0.60671 -0.60647 0.13042 0.13019 -0.13014 D42 D35 D36 D17 D20 1 -0.12997 -0.12685 -0.12658 0.12658 0.12636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04988 0.04988 0.00452 -0.07882 2 R2 -0.60647 -0.60647 0.00008 0.00607 3 R3 0.00318 0.00318 -0.02643 0.00880 4 R4 0.00270 0.00270 0.00000 0.01758 5 R5 -0.05046 -0.05046 -0.00001 0.01931 6 R6 0.00006 0.00006 -0.00747 0.02066 7 R7 0.60671 0.60671 0.00875 0.03201 8 R8 -0.00319 -0.00319 0.00000 0.03968 9 R9 -0.00258 -0.00258 -0.00002 0.04656 10 R10 -0.05048 -0.05048 0.00671 0.05044 11 R11 -0.00258 -0.00258 -0.00668 0.05538 12 R12 -0.00319 -0.00319 -0.00006 0.05640 13 R13 0.04987 0.04987 -0.00004 0.05792 14 R14 0.00006 0.00006 -0.00140 0.06235 15 R15 0.00270 0.00270 -0.00051 0.06785 16 R16 0.00318 0.00318 -0.00001 0.06888 17 A1 0.11430 0.11430 -0.00028 0.07424 18 A2 -0.01835 -0.01835 0.01292 0.07494 19 A3 -0.01931 -0.01931 0.00501 0.07907 20 A4 -0.01111 -0.01111 0.00006 0.08289 21 A5 0.02849 0.02849 0.00179 0.08322 22 A6 -0.01313 -0.01313 0.00000 0.10399 23 A7 -0.00241 -0.00241 -0.00751 0.11674 24 A8 -0.00782 -0.00782 0.00000 0.13319 25 A9 0.01022 0.01022 -0.00004 0.15701 26 A10 -0.11440 -0.11440 -0.00036 0.15979 27 A11 0.03408 0.03408 0.00001 0.16018 28 A12 0.03598 0.03598 0.05188 0.32150 29 A13 0.00955 0.00955 -0.00126 0.36021 30 A14 -0.03115 -0.03115 0.00000 0.36024 31 A15 0.02251 0.02251 0.00001 0.36024 32 A16 -0.11428 -0.11428 -0.00312 0.36040 33 A17 -0.03125 -0.03125 0.00005 0.36052 34 A18 0.00956 0.00956 -0.00003 0.36054 35 A19 0.03598 0.03598 0.00001 0.36054 36 A20 0.03410 0.03410 0.00443 0.36270 37 A21 0.02251 0.02251 0.00000 0.36364 38 A22 -0.00238 -0.00238 -0.02243 0.36821 39 A23 0.01021 0.01021 -0.00986 0.38959 40 A24 -0.00783 -0.00783 0.00002 0.40213 41 A25 0.11443 0.11443 -0.00007 0.40985 42 A26 0.02838 0.02838 0.02545 0.60017 43 A27 -0.01110 -0.01110 0.000001000.00000 44 A28 -0.01929 -0.01929 0.000001000.00000 45 A29 -0.01832 -0.01832 0.000001000.00000 46 A30 -0.01314 -0.01314 0.000001000.00000 47 D1 0.08057 0.08057 0.000001000.00000 48 D2 0.08034 0.08034 0.000001000.00000 49 D3 0.13042 0.13042 0.000001000.00000 50 D4 0.13019 0.13019 0.000001000.00000 51 D5 -0.02291 -0.02291 0.000001000.00000 52 D6 -0.02314 -0.02314 0.000001000.00000 53 D7 -0.00006 -0.00006 0.000001000.00000 54 D8 0.01135 0.01135 0.000001000.00000 55 D9 0.01746 0.01746 0.000001000.00000 56 D10 -0.01753 -0.01753 0.000001000.00000 57 D11 -0.00613 -0.00613 0.000001000.00000 58 D12 -0.00002 -0.00002 0.000001000.00000 59 D13 -0.01147 -0.01147 0.000001000.00000 60 D14 -0.00007 -0.00007 0.000001000.00000 61 D15 0.00604 0.00604 0.000001000.00000 62 D16 0.08048 0.08048 0.000001000.00000 63 D17 0.12658 0.12658 0.000001000.00000 64 D18 -0.02040 -0.02040 0.000001000.00000 65 D19 0.08027 0.08027 0.000001000.00000 66 D20 0.12636 0.12636 0.000001000.00000 67 D21 -0.02061 -0.02061 0.000001000.00000 68 D22 0.00006 0.00006 0.000001000.00000 69 D23 0.00909 0.00909 0.000001000.00000 70 D24 0.02044 0.02044 0.000001000.00000 71 D25 -0.02037 -0.02037 0.000001000.00000 72 D26 -0.01134 -0.01134 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 -0.00896 -0.00896 0.000001000.00000 75 D29 0.00007 0.00007 0.000001000.00000 76 D30 0.01142 0.01142 0.000001000.00000 77 D31 -0.08085 -0.08085 0.000001000.00000 78 D32 -0.08058 -0.08058 0.000001000.00000 79 D33 0.02007 0.02007 0.000001000.00000 80 D34 0.02033 0.02033 0.000001000.00000 81 D35 -0.12685 -0.12685 0.000001000.00000 82 D36 -0.12658 -0.12658 0.000001000.00000 83 D37 -0.08020 -0.08020 0.000001000.00000 84 D38 0.02324 0.02324 0.000001000.00000 85 D39 -0.13014 -0.13014 0.000001000.00000 86 D40 -0.08002 -0.08002 0.000001000.00000 87 D41 0.02341 0.02341 0.000001000.00000 88 D42 -0.12997 -0.12997 0.000001000.00000 RFO step: Lambda0=2.582057804D-04 Lambda=-3.25704317D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.05861439 RMS(Int)= 0.00249902 Iteration 2 RMS(Cart)= 0.00284009 RMS(Int)= 0.00115372 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00115371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67165 -0.02777 0.00000 -0.04713 -0.04712 2.62453 R2 4.96537 -0.00944 0.00000 -0.07789 -0.07767 4.88770 R3 2.03954 -0.00276 0.00000 -0.00597 -0.00597 2.03357 R4 2.03057 -0.00485 0.00000 0.00085 0.00085 2.03142 R5 2.65555 -0.02156 0.00000 -0.04491 -0.04491 2.61064 R6 2.02625 -0.00444 0.00000 0.00025 0.00025 2.02650 R7 5.15941 -0.00624 0.00000 -0.14723 -0.14746 5.01195 R8 2.04108 -0.00074 0.00000 -0.00389 -0.00389 2.03719 R9 2.03201 -0.00293 0.00000 0.00305 0.00305 2.03505 R10 2.65569 -0.02155 0.00000 -0.04500 -0.04500 2.61069 R11 2.03201 -0.00292 0.00000 0.00305 0.00305 2.03506 R12 2.04109 -0.00074 0.00000 -0.00389 -0.00389 2.03720 R13 2.67151 -0.02777 0.00000 -0.04704 -0.04703 2.62447 R14 2.02625 -0.00444 0.00000 0.00026 0.00026 2.02650 R15 2.03056 -0.00485 0.00000 0.00085 0.00085 2.03142 R16 2.03953 -0.00276 0.00000 -0.00597 -0.00597 2.03356 A1 1.56636 0.00934 0.00000 0.04226 0.04030 1.60667 A2 2.07237 0.00353 0.00000 0.02572 0.02677 2.09914 A3 2.12373 -0.00462 0.00000 -0.03007 -0.02996 2.09377 A4 1.85794 -0.00617 0.00000 -0.04894 -0.04817 1.80977 A5 1.62595 -0.00653 0.00000 -0.01180 -0.01099 1.61495 A6 2.02426 0.00199 0.00000 0.00903 0.00818 2.03244 A7 1.91479 0.06950 0.00000 0.06031 0.05974 1.97453 A8 2.18356 -0.03531 0.00000 -0.03184 -0.03225 2.15131 A9 2.18426 -0.03447 0.00000 -0.03024 -0.03063 2.15364 A10 1.52896 0.00853 0.00000 0.05526 0.05354 1.58250 A11 2.05057 0.00434 0.00000 0.03525 0.03748 2.08806 A12 2.10207 -0.00451 0.00000 -0.02407 -0.02323 2.07884 A13 2.02369 -0.01229 0.00000 -0.07937 -0.07927 1.94441 A14 1.78052 -0.01046 0.00000 -0.05008 -0.05050 1.73002 A15 1.92412 0.00848 0.00000 0.03295 0.02904 1.95316 A16 1.52980 0.00851 0.00000 0.05500 0.05326 1.58306 A17 1.78002 -0.01047 0.00000 -0.04997 -0.05038 1.72965 A18 2.02367 -0.01227 0.00000 -0.07934 -0.07924 1.94443 A19 2.10205 -0.00449 0.00000 -0.02411 -0.02328 2.07877 A20 2.05038 0.00434 0.00000 0.03535 0.03758 2.08796 A21 1.92412 0.00847 0.00000 0.03298 0.02907 1.95319 A22 1.91482 0.06950 0.00000 0.06029 0.05972 1.97454 A23 2.18426 -0.03446 0.00000 -0.03023 -0.03062 2.15364 A24 2.18353 -0.03531 0.00000 -0.03183 -0.03224 2.15130 A25 1.56555 0.00936 0.00000 0.04251 0.04057 1.60613 A26 1.62644 -0.00652 0.00000 -0.01191 -0.01111 1.61533 A27 1.85795 -0.00619 0.00000 -0.04896 -0.04819 1.80977 A28 2.12369 -0.00464 0.00000 -0.03002 -0.02990 2.09379 A29 2.07251 0.00354 0.00000 0.02563 0.02668 2.09919 A30 2.02426 0.00199 0.00000 0.00902 0.00817 2.03243 D1 1.61679 -0.01096 0.00000 -0.07264 -0.07413 1.54266 D2 -1.48991 -0.00217 0.00000 -0.01853 -0.01928 -1.50919 D3 -2.76927 -0.01205 0.00000 -0.10011 -0.10079 -2.87006 D4 0.40722 -0.00326 0.00000 -0.04599 -0.04595 0.36127 D5 -0.01609 -0.00889 0.00000 -0.08387 -0.08378 -0.09988 D6 -3.12279 -0.00010 0.00000 -0.02975 -0.02893 3.13146 D7 0.00013 -0.00001 0.00000 0.00000 0.00001 0.00014 D8 -2.12418 0.00423 0.00000 0.02777 0.02778 -2.09640 D9 2.09444 0.00587 0.00000 0.03338 0.03254 2.12698 D10 -2.09429 -0.00588 0.00000 -0.03336 -0.03252 -2.12681 D11 2.06458 -0.00163 0.00000 -0.00559 -0.00474 2.05983 D12 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D13 2.12452 -0.00425 0.00000 -0.02784 -0.02784 2.09668 D14 0.00021 -0.00001 0.00000 -0.00007 -0.00007 0.00014 D15 -2.06436 0.00163 0.00000 0.00554 0.00469 -2.05967 D16 -1.59058 0.00960 0.00000 0.06182 0.06372 -1.52686 D17 2.63035 0.01790 0.00000 0.11364 0.11443 2.74479 D18 0.19904 0.00209 0.00000 0.03420 0.03402 0.23306 D19 1.51610 0.00078 0.00000 0.00764 0.00875 1.52485 D20 -0.54615 0.00908 0.00000 0.05946 0.05946 -0.48669 D21 -2.97746 -0.00672 0.00000 -0.01998 -0.02095 -2.99842 D22 0.00018 -0.00001 0.00000 -0.00002 -0.00002 0.00016 D23 2.10573 -0.00355 0.00000 -0.01641 -0.01740 2.08834 D24 -2.08686 -0.00669 0.00000 -0.05148 -0.04936 -2.13622 D25 2.08698 0.00668 0.00000 0.05151 0.04939 2.13637 D26 -2.09064 0.00315 0.00000 0.03512 0.03201 -2.05863 D27 -0.00005 0.00000 0.00000 0.00005 0.00004 -0.00001 D28 -2.10526 0.00352 0.00000 0.01623 0.01723 -2.08803 D29 0.00030 -0.00001 0.00000 -0.00016 -0.00015 0.00015 D30 2.09090 -0.00315 0.00000 -0.03523 -0.03212 2.05878 D31 1.59099 -0.00965 0.00000 -0.06206 -0.06394 1.52704 D32 -1.51568 -0.00083 0.00000 -0.00786 -0.00896 -1.52464 D33 -0.19855 -0.00212 0.00000 -0.03439 -0.03421 -0.23276 D34 2.97797 0.00669 0.00000 0.01980 0.02078 2.99874 D35 -2.62953 -0.01793 0.00000 -0.11392 -0.11472 -2.74425 D36 0.54699 -0.00912 0.00000 -0.05973 -0.05974 0.48725 D37 -1.61626 0.01091 0.00000 0.07235 0.07385 -1.54241 D38 0.01670 0.00887 0.00000 0.08363 0.08355 0.10025 D39 2.77022 0.01202 0.00000 0.09973 0.10042 2.87064 D40 1.49042 0.00212 0.00000 0.01822 0.01898 1.50941 D41 3.12338 0.00008 0.00000 0.02950 0.02868 -3.13112 D42 -0.40628 0.00323 0.00000 0.04560 0.04555 -0.36073 Item Value Threshold Converged? Maximum Force 0.069499 0.000450 NO RMS Force 0.015301 0.000300 NO Maximum Displacement 0.172654 0.001800 NO RMS Displacement 0.058860 0.001200 NO Predicted change in Energy=-3.684416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164100 2.694182 1.622748 2 6 0 0.612466 1.434215 1.815264 3 6 0 1.110486 0.484813 0.943983 4 6 0 -0.732987 1.121939 -0.853208 5 6 0 -1.253896 2.079455 -0.004442 6 6 0 -0.633438 3.315594 -0.130100 7 1 0 1.057574 3.454063 2.377243 8 1 0 -0.181111 1.239460 2.509744 9 1 0 -2.000008 1.868480 0.736372 10 1 0 0.101441 3.471819 -0.898949 11 1 0 -1.093993 4.197888 0.279129 12 1 0 1.965242 2.827651 0.918519 13 1 0 1.059134 -0.559345 1.207149 14 1 0 1.993434 0.711754 0.370724 15 1 0 -0.087072 1.430685 -1.657695 16 1 0 -1.331323 0.266828 -1.123300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388841 0.000000 3 C 2.311906 1.381492 0.000000 4 C 3.493028 3.004747 2.652210 0.000000 5 C 2.978647 2.685325 3.005444 1.381515 0.000000 6 C 2.586459 2.979312 3.494029 2.311907 1.388812 7 H 1.076118 2.143298 3.297496 4.368149 3.592334 8 H 2.170846 1.072379 2.165485 3.409959 2.859648 9 H 3.388072 2.859653 3.410691 2.165509 1.072380 10 H 2.844806 3.432190 3.651955 2.494053 2.139103 11 H 3.027445 3.592993 4.369060 3.297571 2.143302 12 H 1.074979 2.139116 2.494022 3.650878 3.431400 13 H 3.281643 2.131572 1.078036 3.206788 3.712321 14 H 2.487042 2.125022 1.076905 3.016560 3.543516 15 H 3.731376 3.542713 3.016214 1.076908 2.125001 16 H 4.433956 3.711640 3.206807 1.078040 2.131538 6 7 8 9 10 6 C 0.000000 7 H 3.027452 0.000000 8 H 3.388762 2.540938 0.000000 9 H 2.170813 3.815147 2.617040 0.000000 10 H 1.074980 3.412908 4.084416 3.108225 0.000000 11 H 1.076115 3.095900 3.815926 2.540882 1.828690 12 H 2.844438 1.828696 3.108244 4.083675 2.681772 13 H 4.434883 4.180498 2.543750 3.933741 4.647915 14 H 3.732460 3.524515 3.095565 4.173642 3.579059 15 H 2.486955 4.656716 4.172884 3.095569 2.185741 16 H 3.281533 5.302744 3.932939 2.543778 3.517828 11 12 13 14 15 11 H 0.000000 12 H 3.412519 0.000000 13 H 5.303626 3.517966 0.000000 14 H 4.657652 2.185839 1.785558 0.000000 15 H 3.524570 3.577763 3.671695 2.993301 0.000000 16 H 4.180474 4.646954 3.439163 3.672067 1.785582 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 1.292328 1.155555 -0.223900 2 6 0 1.342656 -0.003454 0.539673 3 6 0 1.327016 -1.156090 -0.221712 4 6 0 -1.325194 -1.157414 -0.221550 5 6 0 -1.342669 -0.004663 0.539664 6 6 0 -1.294131 1.154284 -0.224067 7 1 0 1.546557 2.105116 0.213971 8 1 0 1.308507 -0.003577 1.611508 9 1 0 -1.308533 -0.004557 1.611500 10 1 0 -1.341890 1.093153 -1.296244 11 1 0 -1.549343 2.103607 0.213740 12 1 0 1.339881 1.094616 -1.296097 13 1 0 1.720964 -2.071669 0.188997 14 1 0 1.497658 -1.085480 -1.282664 15 1 0 -1.495642 -1.087130 -1.282558 16 1 0 -1.718198 -2.073384 0.189200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6811991 2.9824911 2.1552187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0968086221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.544665362 A.U. after 12 cycles Convg = 0.4568D-08 -V/T = 2.0025 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 -0.032054398 0.007430132 0.011915922 2 6 0.052301464 0.012767691 -0.023793430 3 6 -0.012353996 -0.019784050 0.012031970 4 6 -0.018370819 -0.017704320 0.006140473 5 6 0.028443780 0.020971338 -0.047057849 6 6 -0.009809013 -0.000262113 0.033613567 7 1 -0.005209512 0.003724256 -0.006725112 8 1 0.004490562 -0.000191203 0.001256774 9 1 -0.001095914 0.001738241 -0.004191118 10 1 -0.003496343 -0.000753703 0.001835148 11 1 0.007392822 -0.000632209 0.005560540 12 1 -0.002086073 -0.001242007 0.003208229 13 1 -0.014193398 -0.000742404 -0.010442532 14 1 -0.007177591 0.003692673 -0.003320275 15 1 0.004102373 -0.000210564 0.007683688 16 1 0.009116057 -0.008801761 0.012284005 ------------------------------------------------------------------- Cartesian Forces: Max 0.052301464 RMS 0.015665035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052107476 RMS 0.010886657 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09645 0.00424 0.00590 0.01744 0.01941 Eigenvalues --- 0.02027 0.03929 0.04385 0.04867 0.05263 Eigenvalues --- 0.05520 0.05675 0.06301 0.06350 0.06805 Eigenvalues --- 0.06958 0.07407 0.07745 0.08137 0.08486 Eigenvalues --- 0.08565 0.09936 0.11460 0.13562 0.15824 Eigenvalues --- 0.15899 0.16480 0.33545 0.36024 0.36024 Eigenvalues --- 0.36026 0.36039 0.36054 0.36054 0.36058 Eigenvalues --- 0.36273 0.36364 0.37611 0.40121 0.40269 Eigenvalues --- 0.41156 0.608911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 A10 1 0.63470 -0.56676 -0.14864 -0.14860 -0.11512 A16 D4 D42 A25 A1 1 -0.11491 0.11379 -0.11365 0.11253 0.11226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04921 0.11057 -0.00304 -0.09645 2 R2 -0.60827 -0.56676 -0.03503 0.00424 3 R3 0.00319 -0.00302 -0.00005 0.00590 4 R4 0.00265 0.00213 0.00000 0.01744 5 R5 -0.04955 -0.14860 -0.00001 0.01941 6 R6 0.00001 0.00114 -0.00565 0.02027 7 R7 0.60850 0.63470 0.00000 0.03929 8 R8 -0.00318 -0.00220 0.01051 0.04385 9 R9 -0.00263 0.00319 -0.00007 0.04867 10 R10 -0.04956 -0.14864 0.01467 0.05263 11 R11 -0.00263 0.00319 0.00862 0.05520 12 R12 -0.00318 -0.00220 0.00001 0.05675 13 R13 0.04920 0.11056 -0.00242 0.06301 14 R14 0.00001 0.00115 -0.00007 0.06350 15 R15 0.00265 0.00214 -0.00001 0.06805 16 R16 0.00319 -0.00303 -0.00005 0.06958 17 A1 0.11579 0.11226 -0.00002 0.07407 18 A2 -0.01621 -0.01508 -0.00953 0.07745 19 A3 -0.02036 -0.02652 0.00000 0.08137 20 A4 -0.01223 -0.02826 0.00000 0.08486 21 A5 0.02869 0.03231 -0.01898 0.08565 22 A6 -0.01213 -0.00161 -0.00001 0.09936 23 A7 -0.00114 -0.01461 -0.01063 0.11460 24 A8 -0.00694 -0.00103 0.00000 0.13562 25 A9 0.00808 0.01536 -0.00002 0.15824 26 A10 -0.11581 -0.11512 0.00039 0.15899 27 A11 0.02928 0.03530 -0.00006 0.16480 28 A12 0.03348 0.02324 0.05937 0.33545 29 A13 0.01136 0.02962 -0.00001 0.36024 30 A14 -0.03042 -0.03300 0.00000 0.36024 31 A15 0.01943 0.01333 -0.00083 0.36026 32 A16 -0.11567 -0.11491 -0.00487 0.36039 33 A17 -0.03052 -0.03321 0.00000 0.36054 34 A18 0.01136 0.02963 -0.00004 0.36054 35 A19 0.03348 0.02324 -0.00007 0.36058 36 A20 0.02930 0.03532 0.00527 0.36273 37 A21 0.01943 0.01333 0.00000 0.36364 38 A22 -0.00110 -0.01455 -0.04375 0.37611 39 A23 0.00806 0.01533 0.00057 0.40121 40 A24 -0.00696 -0.00108 -0.01410 0.40269 41 A25 0.11594 0.11253 -0.00013 0.41156 42 A26 0.02858 0.03208 0.05000 0.60891 43 A27 -0.01223 -0.02834 0.000001000.00000 44 A28 -0.02035 -0.02654 0.000001000.00000 45 A29 -0.01619 -0.01505 0.000001000.00000 46 A30 -0.01214 -0.00158 0.000001000.00000 47 D1 0.07658 0.07799 0.000001000.00000 48 D2 0.07609 0.08056 0.000001000.00000 49 D3 0.13067 0.11122 0.000001000.00000 50 D4 0.13017 0.11379 0.000001000.00000 51 D5 -0.02226 -0.02252 0.000001000.00000 52 D6 -0.02275 -0.01995 0.000001000.00000 53 D7 -0.00005 -0.00008 0.000001000.00000 54 D8 0.01011 0.01630 0.000001000.00000 55 D9 0.01644 0.01344 0.000001000.00000 56 D10 -0.01651 -0.01352 0.000001000.00000 57 D11 -0.00635 0.00286 0.000001000.00000 58 D12 -0.00002 0.00000 0.000001000.00000 59 D13 -0.01023 -0.01644 0.000001000.00000 60 D14 -0.00007 -0.00006 0.000001000.00000 61 D15 0.00626 -0.00292 0.000001000.00000 62 D16 0.07628 0.07233 0.000001000.00000 63 D17 0.12808 0.10036 0.000001000.00000 64 D18 -0.02067 -0.02841 0.000001000.00000 65 D19 0.07589 0.06878 0.000001000.00000 66 D20 0.12769 0.09681 0.000001000.00000 67 D21 -0.02106 -0.03196 0.000001000.00000 68 D22 0.00005 0.00005 0.000001000.00000 69 D23 0.00880 -0.00176 0.000001000.00000 70 D24 0.01928 0.00744 0.000001000.00000 71 D25 -0.01921 -0.00744 0.000001000.00000 72 D26 -0.01047 -0.00925 0.000001000.00000 73 D27 0.00001 -0.00005 0.000001000.00000 74 D28 -0.00867 0.00189 0.000001000.00000 75 D29 0.00007 0.00007 0.000001000.00000 76 D30 0.01055 0.00928 0.000001000.00000 77 D31 -0.07664 -0.07283 0.000001000.00000 78 D32 -0.07620 -0.06900 0.000001000.00000 79 D33 0.02034 0.02803 0.000001000.00000 80 D34 0.02078 0.03185 0.000001000.00000 81 D35 -0.12835 -0.10070 0.000001000.00000 82 D36 -0.12791 -0.09688 0.000001000.00000 83 D37 -0.07622 -0.07749 0.000001000.00000 84 D38 0.02258 0.02291 0.000001000.00000 85 D39 -0.13040 -0.11081 0.000001000.00000 86 D40 -0.07577 -0.08033 0.000001000.00000 87 D41 0.02303 0.02007 0.000001000.00000 88 D42 -0.12995 -0.11365 0.000001000.00000 RFO step: Lambda0=9.601713853D-05 Lambda=-4.94580884D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.06004336 RMS(Int)= 0.00172203 Iteration 2 RMS(Cart)= 0.00194625 RMS(Int)= 0.00078587 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00078587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62453 -0.00822 0.00000 -0.01106 -0.01105 2.61347 R2 4.88770 -0.01164 0.00000 -0.17465 -0.17457 4.71313 R3 2.03357 -0.00157 0.00000 -0.00483 -0.00483 2.02873 R4 2.03142 -0.00381 0.00000 -0.00025 -0.00025 2.03117 R5 2.61064 0.00037 0.00000 -0.01212 -0.01213 2.59852 R6 2.02650 -0.00247 0.00000 0.00232 0.00232 2.02882 R7 5.01195 -0.01179 0.00000 -0.15639 -0.15646 4.85549 R8 2.03719 -0.00115 0.00000 -0.00594 -0.00594 2.03126 R9 2.03505 -0.00334 0.00000 -0.00085 -0.00085 2.03421 R10 2.61069 0.00038 0.00000 -0.01217 -0.01217 2.59851 R11 2.03506 -0.00334 0.00000 -0.00085 -0.00085 2.03421 R12 2.03720 -0.00116 0.00000 -0.00594 -0.00594 2.03126 R13 2.62447 -0.00822 0.00000 -0.01100 -0.01099 2.61348 R14 2.02650 -0.00247 0.00000 0.00232 0.00232 2.02882 R15 2.03142 -0.00381 0.00000 -0.00025 -0.00025 2.03117 R16 2.03356 -0.00157 0.00000 -0.00483 -0.00483 2.02873 A1 1.60667 0.00433 0.00000 0.03182 0.03021 1.63688 A2 2.09914 0.00217 0.00000 0.01097 0.01151 2.11064 A3 2.09377 -0.00139 0.00000 -0.00856 -0.00844 2.08533 A4 1.80977 -0.00325 0.00000 -0.03311 -0.03227 1.77750 A5 1.61495 -0.00444 0.00000 -0.01269 -0.01244 1.60251 A6 2.03244 0.00030 0.00000 0.00191 0.00136 2.03380 A7 1.97453 0.05211 0.00000 0.06333 0.06296 2.03749 A8 2.15131 -0.02654 0.00000 -0.03386 -0.03390 2.11741 A9 2.15364 -0.02603 0.00000 -0.03213 -0.03219 2.12145 A10 1.58250 0.00430 0.00000 0.02860 0.02701 1.60951 A11 2.08806 0.00289 0.00000 0.01900 0.01944 2.10749 A12 2.07884 -0.00098 0.00000 -0.00003 0.00002 2.07886 A13 1.94441 -0.00837 0.00000 -0.06184 -0.06112 1.88329 A14 1.73002 -0.00822 0.00000 -0.04964 -0.04975 1.68027 A15 1.95316 0.00493 0.00000 0.02790 0.02477 1.97793 A16 1.58306 0.00427 0.00000 0.02839 0.02679 1.60985 A17 1.72965 -0.00822 0.00000 -0.04958 -0.04968 1.67997 A18 1.94443 -0.00835 0.00000 -0.06178 -0.06107 1.88336 A19 2.07877 -0.00096 0.00000 0.00003 0.00008 2.07884 A20 2.08796 0.00289 0.00000 0.01905 0.01948 2.10744 A21 1.95319 0.00492 0.00000 0.02787 0.02474 1.97793 A22 1.97454 0.05211 0.00000 0.06332 0.06295 2.03749 A23 2.15364 -0.02603 0.00000 -0.03210 -0.03217 2.12147 A24 2.15130 -0.02654 0.00000 -0.03388 -0.03392 2.11738 A25 1.60613 0.00436 0.00000 0.03205 0.03045 1.63658 A26 1.61533 -0.00444 0.00000 -0.01279 -0.01255 1.60278 A27 1.80977 -0.00327 0.00000 -0.03317 -0.03234 1.77743 A28 2.09379 -0.00140 0.00000 -0.00860 -0.00848 2.08531 A29 2.09919 0.00217 0.00000 0.01095 0.01149 2.11068 A30 2.03243 0.00030 0.00000 0.00193 0.00138 2.03381 D1 1.54266 -0.00902 0.00000 -0.04778 -0.04876 1.49390 D2 -1.50919 -0.00240 0.00000 -0.01447 -0.01492 -1.52411 D3 -2.87006 -0.00968 0.00000 -0.06460 -0.06522 -2.93528 D4 0.36127 -0.00306 0.00000 -0.03129 -0.03138 0.32990 D5 -0.09988 -0.00629 0.00000 -0.05090 -0.05101 -0.15088 D6 3.13146 0.00033 0.00000 -0.01759 -0.01717 3.11429 D7 0.00014 -0.00001 0.00000 -0.00005 -0.00004 0.00010 D8 -2.09640 0.00138 0.00000 0.00712 0.00724 -2.08916 D9 2.12698 0.00298 0.00000 0.01492 0.01454 2.14152 D10 -2.12681 -0.00299 0.00000 -0.01496 -0.01458 -2.14139 D11 2.05983 -0.00160 0.00000 -0.00779 -0.00729 2.05254 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.09668 -0.00139 0.00000 -0.00720 -0.00732 2.08936 D14 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D15 -2.05967 0.00160 0.00000 0.00776 0.00727 -2.05240 D16 -1.52686 0.00815 0.00000 0.04881 0.04965 -1.47721 D17 2.74479 0.01452 0.00000 0.09856 0.09947 2.84426 D18 0.23306 0.00102 0.00000 0.00796 0.00776 0.24082 D19 1.52485 0.00150 0.00000 0.01535 0.01564 1.54049 D20 -0.48669 0.00787 0.00000 0.06510 0.06546 -0.42123 D21 -2.99842 -0.00563 0.00000 -0.02549 -0.02625 -3.02466 D22 0.00016 -0.00001 0.00000 -0.00006 -0.00005 0.00010 D23 2.08834 -0.00104 0.00000 0.00019 -0.00070 2.08763 D24 -2.13622 -0.00302 0.00000 -0.01825 -0.01723 -2.15344 D25 2.13637 0.00301 0.00000 0.01820 0.01718 2.15355 D26 -2.05863 0.00198 0.00000 0.01844 0.01653 -2.04211 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.08803 0.00103 0.00000 -0.00029 0.00061 -2.08742 D29 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00010 D30 2.05878 -0.00198 0.00000 -0.01848 -0.01657 2.04221 D31 1.52704 -0.00818 0.00000 -0.04896 -0.04979 1.47725 D32 -1.52464 -0.00152 0.00000 -0.01549 -0.01577 -1.54041 D33 -0.23276 -0.00103 0.00000 -0.00807 -0.00787 -0.24063 D34 2.99874 0.00562 0.00000 0.02540 0.02615 3.02490 D35 -2.74425 -0.01454 0.00000 -0.09875 -0.09967 -2.84392 D36 0.48725 -0.00789 0.00000 -0.06528 -0.06564 0.42161 D37 -1.54241 0.00899 0.00000 0.04765 0.04864 -1.49377 D38 0.10025 0.00627 0.00000 0.05080 0.05090 0.15115 D39 2.87064 0.00966 0.00000 0.06442 0.06504 2.93568 D40 1.50941 0.00237 0.00000 0.01433 0.01479 1.52420 D41 -3.13112 -0.00035 0.00000 0.01748 0.01705 -3.11407 D42 -0.36073 0.00304 0.00000 0.03110 0.03118 -0.32954 Item Value Threshold Converged? Maximum Force 0.052107 0.000450 NO RMS Force 0.010887 0.000300 NO Maximum Displacement 0.177919 0.001800 NO RMS Displacement 0.060468 0.001200 NO Predicted change in Energy=-2.264254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127892 2.723685 1.602313 2 6 0 0.635613 1.444771 1.788609 3 6 0 1.076769 0.478687 0.915170 4 6 0 -0.709138 1.095807 -0.825975 5 6 0 -1.224499 2.087647 -0.025050 6 6 0 -0.605477 3.322769 -0.087946 7 1 0 0.982934 3.484497 2.345740 8 1 0 -0.139567 1.243849 2.503702 9 1 0 -1.991467 1.884027 0.698091 10 1 0 0.140835 3.502698 -0.840239 11 1 0 -1.056622 4.189445 0.356881 12 1 0 1.921791 2.887282 0.896439 13 1 0 0.964983 -0.564798 1.147638 14 1 0 1.927746 0.687289 0.289803 15 1 0 -0.021398 1.360727 -1.610573 16 1 0 -1.280345 0.211100 -1.041421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382991 0.000000 3 C 2.348360 1.375075 0.000000 4 C 3.452715 2.960774 2.569413 0.000000 5 C 2.930289 2.676316 2.961182 1.375073 0.000000 6 C 2.494082 2.930638 3.453258 2.348359 1.382994 7 H 1.073560 2.142780 3.330199 4.316100 3.527690 8 H 2.146827 1.073607 2.142050 3.381283 2.878134 9 H 3.354555 2.878147 3.381741 2.142063 1.073607 10 H 2.747217 3.375013 3.619679 2.552603 2.128624 11 H 2.910610 3.527994 4.316569 3.330239 2.142804 12 H 1.074848 2.128628 2.552595 3.619099 3.374567 13 H 3.323761 2.134877 1.074895 3.074969 3.633799 14 H 2.551343 2.118916 1.076457 2.892231 3.463637 15 H 3.674392 3.463116 2.891944 1.076459 2.118904 16 H 4.370585 3.633443 3.075034 1.074896 2.134843 6 7 8 9 10 6 C 0.000000 7 H 2.910676 0.000000 8 H 3.354939 2.511068 0.000000 9 H 2.146812 3.758100 2.664506 0.000000 10 H 1.074849 3.295440 4.045116 3.087599 0.000000 11 H 1.073559 2.934672 3.758506 2.511038 1.827189 12 H 2.746952 1.827181 3.087614 4.044682 2.562536 13 H 4.371063 4.222862 2.515978 3.865157 4.601674 14 H 3.675005 3.597765 3.079754 4.118144 3.520877 15 H 2.551304 4.601249 4.117631 3.079764 2.282055 16 H 3.323709 5.225937 3.864692 2.516005 3.590939 11 12 13 14 15 11 H 0.000000 12 H 3.295102 0.000000 13 H 5.226377 3.591022 0.000000 14 H 4.601743 2.282106 1.797363 0.000000 15 H 3.597807 3.520151 3.505470 2.804302 0.000000 16 H 4.222858 4.601187 3.230401 3.505818 1.797366 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 1.246454 1.174166 -0.213058 2 6 0 1.338144 -0.002196 0.508349 3 6 0 1.285305 -1.173869 -0.209441 4 6 0 -1.284108 -1.174768 -0.209324 5 6 0 -1.338172 -0.003075 0.508337 6 6 0 -1.247628 1.173305 -0.213191 7 1 0 1.466436 2.120340 0.243990 8 1 0 1.332227 -0.000354 1.581938 9 1 0 -1.332279 -0.001083 1.581927 10 1 0 -1.281932 1.139211 -1.286952 11 1 0 -1.468236 2.119357 0.243807 12 1 0 1.280604 1.140210 -1.286827 13 1 0 1.616104 -2.099825 0.224814 14 1 0 1.402851 -1.138607 -1.278880 15 1 0 -1.401451 -1.139698 -1.278793 16 1 0 -1.614297 -2.100932 0.224952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6121139 3.1470190 2.2001486 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7337386493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.566943266 A.U. after 12 cycles Convg = 0.3493D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025739358 0.005869166 0.000403179 2 6 0.037997978 0.005414091 -0.010799188 3 6 -0.009240017 -0.010066013 0.004891560 4 6 -0.008285115 -0.010402174 0.005791799 5 6 0.013269296 0.013962640 -0.034905090 6 6 0.000712619 -0.003292582 0.026209316 7 1 -0.004025243 0.002464260 -0.003976906 8 1 0.003700384 -0.000406392 0.001400291 9 1 -0.001330354 0.001328673 -0.003506306 10 1 -0.003123934 0.000303851 0.000619661 11 1 0.004425735 -0.000458250 0.004260610 12 1 -0.000578130 -0.000578145 0.003099537 13 1 -0.011361860 -0.000056508 -0.006944384 14 1 -0.005018349 0.002305247 -0.001978625 15 1 0.002452965 -0.000277223 0.005309866 16 1 0.006143382 -0.006110641 0.010124680 ------------------------------------------------------------------- Cartesian Forces: Max 0.037997978 RMS 0.010750399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031650701 RMS 0.007146963 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09783 0.00594 0.01648 0.01727 0.01951 Eigenvalues --- 0.02063 0.03813 0.04216 0.04981 0.05453 Eigenvalues --- 0.05559 0.05624 0.06305 0.06449 0.06931 Eigenvalues --- 0.07156 0.07490 0.07777 0.08102 0.08526 Eigenvalues --- 0.08593 0.09641 0.11328 0.13688 0.15797 Eigenvalues --- 0.15838 0.17115 0.33273 0.36024 0.36024 Eigenvalues --- 0.36026 0.36041 0.36054 0.36054 0.36058 Eigenvalues --- 0.36269 0.36364 0.37434 0.39932 0.40296 Eigenvalues --- 0.41263 0.606231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 A25 1 0.62830 -0.58028 -0.14917 -0.14913 0.11512 A1 A10 A16 R1 R13 1 0.11483 -0.11232 -0.11212 0.11053 0.11053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04889 0.11053 0.00059 -0.09783 2 R2 -0.60923 -0.58028 -0.00001 0.00594 3 R3 0.00325 -0.00307 -0.03019 0.01648 4 R4 0.00270 0.00212 0.00001 0.01727 5 R5 -0.04873 -0.14913 -0.00001 0.01951 6 R6 0.00004 0.00126 -0.01308 0.02063 7 R7 0.61263 0.62830 0.00000 0.03813 8 R8 -0.00314 -0.00234 0.00656 0.04216 9 R9 -0.00261 0.00309 -0.00004 0.04981 10 R10 -0.04873 -0.14917 -0.00747 0.05453 11 R11 -0.00261 0.00309 0.01285 0.05559 12 R12 -0.00314 -0.00234 0.00002 0.05624 13 R13 0.04889 0.11053 -0.00351 0.06305 14 R14 0.00004 0.00127 -0.00001 0.06449 15 R15 0.00270 0.00212 -0.00002 0.06931 16 R16 0.00325 -0.00307 0.00285 0.07156 17 A1 0.11601 0.11483 0.00000 0.07490 18 A2 -0.01515 -0.01428 -0.00624 0.07777 19 A3 -0.02068 -0.02599 0.00001 0.08102 20 A4 -0.00973 -0.02821 -0.01399 0.08526 21 A5 0.02714 0.02948 -0.00222 0.08593 22 A6 -0.01143 -0.00110 -0.00001 0.09641 23 A7 -0.00283 -0.01305 -0.00538 0.11328 24 A8 -0.00487 -0.00272 0.00000 0.13688 25 A9 0.00776 0.01515 -0.00001 0.15797 26 A10 -0.11680 -0.11232 0.00018 0.15838 27 A11 0.02420 0.03157 -0.00004 0.17115 28 A12 0.02946 0.01977 0.03649 0.33273 29 A13 0.01070 0.02522 0.00000 0.36024 30 A14 -0.02708 -0.03387 0.00000 0.36024 31 A15 0.01642 0.01176 0.00025 0.36026 32 A16 -0.11665 -0.11212 -0.00270 0.36041 33 A17 -0.02719 -0.03407 0.00000 0.36054 34 A18 0.01069 0.02523 -0.00002 0.36054 35 A19 0.02946 0.01976 -0.00001 0.36058 36 A20 0.02420 0.03160 0.00340 0.36269 37 A21 0.01641 0.01175 0.00000 0.36364 38 A22 -0.00279 -0.01298 -0.02471 0.37434 39 A23 0.00774 0.01511 0.00013 0.39932 40 A24 -0.00489 -0.00278 -0.00715 0.40296 41 A25 0.11616 0.11512 -0.00007 0.41263 42 A26 0.02703 0.02924 0.02910 0.60623 43 A27 -0.00974 -0.02828 0.000001000.00000 44 A28 -0.02067 -0.02602 0.000001000.00000 45 A29 -0.01514 -0.01425 0.000001000.00000 46 A30 -0.01145 -0.00108 0.000001000.00000 47 D1 0.07250 0.06914 0.000001000.00000 48 D2 0.07135 0.07362 0.000001000.00000 49 D3 0.13186 0.10595 0.000001000.00000 50 D4 0.13070 0.11043 0.000001000.00000 51 D5 -0.02290 -0.02772 0.000001000.00000 52 D6 -0.02406 -0.02324 0.000001000.00000 53 D7 -0.00005 -0.00009 0.000001000.00000 54 D8 0.00954 0.01474 0.000001000.00000 55 D9 0.01593 0.01257 0.000001000.00000 56 D10 -0.01599 -0.01266 0.000001000.00000 57 D11 -0.00641 0.00217 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 -0.00965 -0.01489 0.000001000.00000 60 D14 -0.00007 -0.00006 0.000001000.00000 61 D15 0.00632 -0.00224 0.000001000.00000 62 D16 0.07046 0.07055 0.000001000.00000 63 D17 0.12771 0.10534 0.000001000.00000 64 D18 -0.02354 -0.02990 0.000001000.00000 65 D19 0.07066 0.06470 0.000001000.00000 66 D20 0.12791 0.09948 0.000001000.00000 67 D21 -0.02334 -0.03575 0.000001000.00000 68 D22 0.00005 0.00006 0.000001000.00000 69 D23 0.00964 -0.00023 0.000001000.00000 70 D24 0.01922 0.00558 0.000001000.00000 71 D25 -0.01916 -0.00556 0.000001000.00000 72 D26 -0.00957 -0.00584 0.000001000.00000 73 D27 0.00001 -0.00004 0.000001000.00000 74 D28 -0.00952 0.00035 0.000001000.00000 75 D29 0.00007 0.00006 0.000001000.00000 76 D30 0.00965 0.00587 0.000001000.00000 77 D31 -0.07081 -0.07106 0.000001000.00000 78 D32 -0.07097 -0.06493 0.000001000.00000 79 D33 0.02322 0.02951 0.000001000.00000 80 D34 0.02306 0.03564 0.000001000.00000 81 D35 -0.12797 -0.10568 0.000001000.00000 82 D36 -0.12813 -0.09956 0.000001000.00000 83 D37 -0.07214 -0.06864 0.000001000.00000 84 D38 0.02323 0.02811 0.000001000.00000 85 D39 -0.13159 -0.10555 0.000001000.00000 86 D40 -0.07103 -0.07339 0.000001000.00000 87 D41 0.02435 0.02336 0.000001000.00000 88 D42 -0.13047 -0.11030 0.000001000.00000 RFO step: Lambda0=3.554836056D-06 Lambda=-3.35121730D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.06177340 RMS(Int)= 0.00216082 Iteration 2 RMS(Cart)= 0.00273495 RMS(Int)= 0.00095422 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00095421 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61347 -0.00429 0.00000 -0.00921 -0.00919 2.60428 R2 4.71313 -0.01082 0.00000 -0.15537 -0.15523 4.55790 R3 2.02873 -0.00046 0.00000 -0.00222 -0.00222 2.02651 R4 2.03117 -0.00255 0.00000 -0.00119 -0.00119 2.02998 R5 2.59852 -0.00054 0.00000 -0.00786 -0.00787 2.59065 R6 2.02882 -0.00166 0.00000 0.00168 0.00168 2.03050 R7 4.85549 -0.00970 0.00000 -0.17602 -0.17616 4.67933 R8 2.03126 -0.00027 0.00000 -0.00366 -0.00366 2.02760 R9 2.03421 -0.00237 0.00000 -0.00237 -0.00237 2.03184 R10 2.59851 -0.00052 0.00000 -0.00786 -0.00787 2.59064 R11 2.03421 -0.00237 0.00000 -0.00237 -0.00237 2.03184 R12 2.03126 -0.00026 0.00000 -0.00366 -0.00366 2.02760 R13 2.61348 -0.00430 0.00000 -0.00920 -0.00919 2.60429 R14 2.02882 -0.00166 0.00000 0.00167 0.00167 2.03050 R15 2.03117 -0.00255 0.00000 -0.00119 -0.00119 2.02998 R16 2.02873 -0.00046 0.00000 -0.00222 -0.00222 2.02651 A1 1.63688 0.00341 0.00000 0.04260 0.04016 1.67704 A2 2.11064 0.00090 0.00000 0.00098 0.00150 2.11214 A3 2.08533 -0.00050 0.00000 -0.00095 -0.00073 2.08460 A4 1.77750 -0.00138 0.00000 -0.02225 -0.02105 1.75645 A5 1.60251 -0.00360 0.00000 -0.01840 -0.01799 1.58452 A6 2.03380 0.00006 0.00000 -0.00124 -0.00174 2.03206 A7 2.03749 0.03165 0.00000 0.05494 0.05396 2.09145 A8 2.11741 -0.01619 0.00000 -0.03026 -0.03044 2.08696 A9 2.12145 -0.01603 0.00000 -0.03079 -0.03096 2.09049 A10 1.60951 0.00313 0.00000 0.04684 0.04443 1.65394 A11 2.10749 0.00138 0.00000 0.00392 0.00485 2.11234 A12 2.07886 -0.00024 0.00000 0.00315 0.00379 2.08265 A13 1.88329 -0.00529 0.00000 -0.05761 -0.05642 1.82687 A14 1.68027 -0.00686 0.00000 -0.05584 -0.05582 1.62445 A15 1.97793 0.00320 0.00000 0.02495 0.02193 1.99986 A16 1.60985 0.00311 0.00000 0.04664 0.04423 1.65408 A17 1.67997 -0.00686 0.00000 -0.05576 -0.05573 1.62424 A18 1.88336 -0.00528 0.00000 -0.05756 -0.05637 1.82699 A19 2.07884 -0.00023 0.00000 0.00320 0.00382 2.08267 A20 2.10744 0.00139 0.00000 0.00394 0.00487 2.11231 A21 1.97793 0.00319 0.00000 0.02493 0.02192 1.99985 A22 2.03749 0.03165 0.00000 0.05492 0.05394 2.09143 A23 2.12147 -0.01603 0.00000 -0.03078 -0.03095 2.09052 A24 2.11738 -0.01619 0.00000 -0.03025 -0.03044 2.08694 A25 1.63658 0.00343 0.00000 0.04279 0.04036 1.67694 A26 1.60278 -0.00361 0.00000 -0.01851 -0.01810 1.58468 A27 1.77743 -0.00139 0.00000 -0.02230 -0.02111 1.75632 A28 2.08531 -0.00051 0.00000 -0.00097 -0.00074 2.08457 A29 2.11068 0.00090 0.00000 0.00097 0.00149 2.11217 A30 2.03381 0.00006 0.00000 -0.00122 -0.00172 2.03209 D1 1.49390 -0.00859 0.00000 -0.08018 -0.08122 1.41268 D2 -1.52411 -0.00245 0.00000 -0.02329 -0.02363 -1.54774 D3 -2.93528 -0.00782 0.00000 -0.07904 -0.07988 -3.01516 D4 0.32990 -0.00168 0.00000 -0.02215 -0.02229 0.30760 D5 -0.15088 -0.00634 0.00000 -0.08321 -0.08334 -0.23422 D6 3.11429 -0.00019 0.00000 -0.02632 -0.02575 3.08854 D7 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D8 -2.08916 0.00059 0.00000 -0.00050 -0.00030 -2.08946 D9 2.14152 0.00164 0.00000 0.00870 0.00844 2.14996 D10 -2.14139 -0.00165 0.00000 -0.00874 -0.00848 -2.14987 D11 2.05254 -0.00105 0.00000 -0.00920 -0.00875 2.04379 D12 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 D13 2.08936 -0.00060 0.00000 0.00043 0.00024 2.08960 D14 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D15 -2.05240 0.00105 0.00000 0.00917 0.00872 -2.04368 D16 -1.47721 0.00816 0.00000 0.07648 0.07767 -1.39955 D17 2.84426 0.01204 0.00000 0.11351 0.11451 2.95877 D18 0.24082 0.00202 0.00000 0.03922 0.03919 0.28001 D19 1.54049 0.00200 0.00000 0.01951 0.02002 1.56051 D20 -0.42123 0.00588 0.00000 0.05654 0.05686 -0.36437 D21 -3.02466 -0.00414 0.00000 -0.01775 -0.01846 -3.04313 D22 0.00010 -0.00001 0.00000 -0.00005 -0.00005 0.00005 D23 2.08763 -0.00051 0.00000 0.00412 0.00299 2.09062 D24 -2.15344 -0.00142 0.00000 -0.00862 -0.00751 -2.16096 D25 2.15355 0.00141 0.00000 0.00857 0.00746 2.16101 D26 -2.04211 0.00091 0.00000 0.01274 0.01050 -2.03161 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08742 0.00050 0.00000 -0.00422 -0.00308 -2.09051 D29 0.00010 0.00000 0.00000 -0.00005 -0.00004 0.00006 D30 2.04221 -0.00091 0.00000 -0.01279 -0.01055 2.03167 D31 1.47725 -0.00818 0.00000 -0.07655 -0.07773 1.39952 D32 -1.54041 -0.00202 0.00000 -0.01960 -0.02010 -1.56051 D33 -0.24063 -0.00202 0.00000 -0.03929 -0.03924 -0.27987 D34 3.02490 0.00414 0.00000 0.01767 0.01839 3.04329 D35 -2.84392 -0.01205 0.00000 -0.11364 -0.11464 -2.95856 D36 0.42161 -0.00589 0.00000 -0.05669 -0.05701 0.36460 D37 -1.49377 0.00858 0.00000 0.08008 0.08112 -1.41265 D38 0.15115 0.00633 0.00000 0.08309 0.08323 0.23438 D39 2.93568 0.00781 0.00000 0.07887 0.07972 3.01540 D40 1.52420 0.00243 0.00000 0.02321 0.02355 1.54775 D41 -3.11407 0.00018 0.00000 0.02622 0.02566 -3.08841 D42 -0.32954 0.00166 0.00000 0.02200 0.02215 -0.30739 Item Value Threshold Converged? Maximum Force 0.031651 0.000450 NO RMS Force 0.007147 0.000300 NO Maximum Displacement 0.184738 0.001800 NO RMS Displacement 0.062630 0.001200 NO Predicted change in Energy=-1.719820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096160 2.748548 1.583161 2 6 0 0.672944 1.450819 1.772952 3 6 0 1.041177 0.476215 0.881912 4 6 0 -0.679902 1.070857 -0.796128 5 6 0 -1.206472 2.100214 -0.059561 6 6 0 -0.580157 3.327777 -0.051431 7 1 0 0.917851 3.502029 2.325104 8 1 0 -0.074202 1.239951 2.515814 9 1 0 -2.001972 1.906140 0.636177 10 1 0 0.181054 3.536925 -0.779968 11 1 0 -1.033512 4.176337 0.422298 12 1 0 1.877988 2.950654 0.874748 13 1 0 0.867224 -0.561142 1.093744 14 1 0 1.852325 0.663927 0.201568 15 1 0 0.051253 1.286149 -1.554498 16 1 0 -1.231710 0.164084 -0.952711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378127 0.000000 3 C 2.378711 1.370912 0.000000 4 C 3.410287 2.928265 2.476193 0.000000 5 C 2.901893 2.704075 2.928425 1.370906 0.000000 6 C 2.411937 2.902001 3.410464 2.378700 1.378132 7 H 1.072384 2.138297 3.354633 4.266791 3.487759 8 H 2.124959 1.074493 2.120613 3.371116 2.941877 9 H 3.347365 2.941896 3.371324 2.120628 1.074493 10 H 2.653928 3.333346 3.587423 2.612087 2.123288 11 H 2.814549 3.487794 4.266905 3.354640 2.138315 12 H 1.074221 2.123301 2.612116 3.587237 3.333178 13 H 3.353504 2.132382 1.072960 2.937454 3.565550 14 H 2.612705 2.116456 1.075204 2.751938 3.389299 15 H 3.615984 3.389032 2.751733 1.075204 2.116462 16 H 4.304541 3.565477 2.937564 1.072961 2.132358 6 7 8 9 10 6 C 0.000000 7 H 2.814661 0.000000 8 H 3.347500 2.477405 0.000000 9 H 2.124951 3.731582 2.773651 0.000000 10 H 1.074221 3.191483 4.025347 3.070917 0.000000 11 H 1.072382 2.807700 3.731681 2.477389 1.824681 12 H 2.653773 1.824667 3.070935 4.025173 2.441595 13 H 4.304653 4.245959 2.480424 3.811710 4.558046 14 H 3.616224 3.665716 3.065786 4.072786 3.465642 15 H 2.612687 4.551091 4.072506 3.065807 2.383849 16 H 3.353472 5.148452 3.811558 2.480448 3.660846 11 12 13 14 15 11 H 0.000000 12 H 3.191213 0.000000 13 H 5.148529 3.660917 0.000000 14 H 4.551242 2.383894 1.807539 0.000000 15 H 3.665736 3.465368 3.330388 2.591291 0.000000 16 H 4.245952 4.557938 3.019843 3.330687 1.807532 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 1.205741 1.189426 -0.202105 2 6 0 1.352026 -0.001203 0.476303 3 6 0 1.238332 -1.189060 -0.198582 4 6 0 -1.237860 -1.189410 -0.198520 5 6 0 -1.352049 -0.001569 0.476297 6 6 0 -1.206196 1.189076 -0.202186 7 1 0 1.403535 2.127327 0.278756 8 1 0 1.386801 0.001155 1.550231 9 1 0 -1.386850 0.000867 1.550224 10 1 0 -1.221075 1.189897 -1.276303 11 1 0 -1.404165 2.126953 0.278645 12 1 0 1.220520 1.190335 -1.276223 13 1 0 1.510236 -2.117272 0.265889 14 1 0 1.295969 -1.192361 -1.272235 15 1 0 -1.295322 -1.192792 -1.272182 16 1 0 -1.509608 -2.117670 0.265951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605176 3.2934783 2.2345685 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1348693499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.583953258 A.U. after 12 cycles Convg = 0.5338D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019422141 0.005587330 -0.006188899 2 6 0.022907030 0.001086727 -0.002728404 3 6 -0.007652589 -0.003927682 -0.001357168 4 6 -0.000292817 -0.006478236 0.005800953 5 6 0.003712461 0.007733209 -0.021440660 6 6 0.007037301 -0.003568112 0.019621750 7 1 -0.002548801 0.001486112 -0.002051144 8 1 0.002999302 -0.000595446 0.001822611 9 1 -0.001814944 0.001063923 -0.002873214 10 1 -0.002516311 0.000906439 -0.000453463 11 1 0.002336541 -0.000202277 0.002709955 12 1 0.000650956 -0.000191610 0.002632564 13 1 -0.007697819 0.000139867 -0.004186514 14 1 -0.002516851 0.001007768 -0.000891451 15 1 0.001083859 -0.000233883 0.002621449 16 1 0.003734823 -0.003814130 0.006961634 ------------------------------------------------------------------- Cartesian Forces: Max 0.022907030 RMS 0.006994130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015054144 RMS 0.004083745 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09892 0.00594 0.01649 0.01675 0.01970 Eigenvalues --- 0.02084 0.03756 0.04208 0.05117 0.05397 Eigenvalues --- 0.05641 0.05660 0.06287 0.06402 0.07080 Eigenvalues --- 0.07342 0.07600 0.07847 0.08082 0.08413 Eigenvalues --- 0.08799 0.09285 0.11304 0.14038 0.15672 Eigenvalues --- 0.15701 0.17813 0.33357 0.36024 0.36024 Eigenvalues --- 0.36026 0.36045 0.36054 0.36054 0.36058 Eigenvalues --- 0.36268 0.36364 0.37449 0.39782 0.40324 Eigenvalues --- 0.41391 0.602891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 A25 1 0.62295 -0.59302 -0.14944 -0.14940 0.11697 A1 R13 R1 D35 A10 1 0.11667 0.11059 0.11058 -0.10930 -0.10907 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04811 0.11058 0.00189 -0.09892 2 R2 -0.61072 -0.59302 0.00000 0.00594 3 R3 0.00328 -0.00312 -0.02288 0.01649 4 R4 0.00272 0.00215 -0.00007 0.01675 5 R5 -0.04770 -0.14940 -0.00001 0.01970 6 R6 0.00003 0.00140 -0.00982 0.02084 7 R7 0.61669 0.62295 0.00000 0.03756 8 R8 -0.00312 -0.00249 0.00439 0.04208 9 R9 -0.00259 0.00304 -0.00002 0.05117 10 R10 -0.04770 -0.14944 0.00052 0.05397 11 R11 -0.00259 0.00304 0.01004 0.05641 12 R12 -0.00312 -0.00249 0.00011 0.05660 13 R13 0.04811 0.11059 0.00299 0.06287 14 R14 0.00003 0.00140 0.00000 0.06402 15 R15 0.00272 0.00216 -0.00001 0.07080 16 R16 0.00328 -0.00313 0.00422 0.07342 17 A1 0.11634 0.11667 0.00000 0.07600 18 A2 -0.01512 -0.01464 -0.00307 0.07847 19 A3 -0.02173 -0.02575 0.00001 0.08082 20 A4 -0.00732 -0.02725 -0.00770 0.08413 21 A5 0.02472 0.02654 -0.00063 0.08799 22 A6 -0.01109 -0.00132 0.00000 0.09285 23 A7 -0.00323 -0.01256 -0.00271 0.11304 24 A8 -0.00256 -0.00445 0.00000 0.14038 25 A9 0.00595 0.01576 0.00000 0.15672 26 A10 -0.11751 -0.10907 0.00007 0.15701 27 A11 0.02023 0.02847 -0.00001 0.17813 28 A12 0.02615 0.01682 0.01601 0.33357 29 A13 0.00918 0.02014 0.00000 0.36024 30 A14 -0.02352 -0.03394 0.00000 0.36024 31 A15 0.01392 0.01021 0.00015 0.36026 32 A16 -0.11734 -0.10887 -0.00081 0.36045 33 A17 -0.02363 -0.03415 0.00000 0.36054 34 A18 0.00916 0.02015 -0.00001 0.36054 35 A19 0.02615 0.01680 0.00008 0.36058 36 A20 0.02024 0.02850 0.00173 0.36268 37 A21 0.01390 0.01019 0.00000 0.36364 38 A22 -0.00320 -0.01249 -0.01115 0.37449 39 A23 0.00593 0.01571 0.00004 0.39782 40 A24 -0.00258 -0.00452 -0.00304 0.40324 41 A25 0.11650 0.11697 -0.00003 0.41391 42 A26 0.02461 0.02629 0.01506 0.60289 43 A27 -0.00733 -0.02733 0.000001000.00000 44 A28 -0.02173 -0.02578 0.000001000.00000 45 A29 -0.01511 -0.01461 0.000001000.00000 46 A30 -0.01111 -0.00130 0.000001000.00000 47 D1 0.06861 0.06040 0.000001000.00000 48 D2 0.06698 0.06662 0.000001000.00000 49 D3 0.13199 0.10018 0.000001000.00000 50 D4 0.13035 0.10640 0.000001000.00000 51 D5 -0.02354 -0.03345 0.000001000.00000 52 D6 -0.02518 -0.02723 0.000001000.00000 53 D7 -0.00005 -0.00010 0.000001000.00000 54 D8 0.00971 0.01349 0.000001000.00000 55 D9 0.01653 0.01214 0.000001000.00000 56 D10 -0.01660 -0.01225 0.000001000.00000 57 D11 -0.00684 0.00133 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 -0.00982 -0.01365 0.000001000.00000 60 D14 -0.00006 -0.00006 0.000001000.00000 61 D15 0.00676 -0.00141 0.000001000.00000 62 D16 0.06510 0.06882 0.000001000.00000 63 D17 0.12670 0.10895 0.000001000.00000 64 D18 -0.02577 -0.03061 0.000001000.00000 65 D19 0.06585 0.06048 0.000001000.00000 66 D20 0.12745 0.10060 0.000001000.00000 67 D21 -0.02502 -0.03896 0.000001000.00000 68 D22 0.00005 0.00006 0.000001000.00000 69 D23 0.01061 0.00078 0.000001000.00000 70 D24 0.01943 0.00443 0.000001000.00000 71 D25 -0.01936 -0.00439 0.000001000.00000 72 D26 -0.00880 -0.00367 0.000001000.00000 73 D27 0.00001 -0.00003 0.000001000.00000 74 D28 -0.01049 -0.00066 0.000001000.00000 75 D29 0.00007 0.00006 0.000001000.00000 76 D30 0.00889 0.00370 0.000001000.00000 77 D31 -0.06545 -0.06933 0.000001000.00000 78 D32 -0.06616 -0.06072 0.000001000.00000 79 D33 0.02545 0.03023 0.000001000.00000 80 D34 0.02474 0.03885 0.000001000.00000 81 D35 -0.12695 -0.10930 0.000001000.00000 82 D36 -0.12766 -0.10068 0.000001000.00000 83 D37 -0.06826 -0.05991 0.000001000.00000 84 D38 0.02387 0.03382 0.000001000.00000 85 D39 -0.13172 -0.09980 0.000001000.00000 86 D40 -0.06666 -0.06639 0.000001000.00000 87 D41 0.02547 0.02734 0.000001000.00000 88 D42 -0.13012 -0.10628 0.000001000.00000 RFO step: Lambda0=3.598754460D-05 Lambda=-2.05391660D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.05598174 RMS(Int)= 0.00158806 Iteration 2 RMS(Cart)= 0.00228733 RMS(Int)= 0.00059231 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00059230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60428 -0.00038 0.00000 0.00056 0.00057 2.60485 R2 4.55790 -0.01023 0.00000 -0.16891 -0.16882 4.38908 R3 2.02651 0.00005 0.00000 -0.00007 -0.00007 2.02644 R4 2.02998 -0.00130 0.00000 -0.00112 -0.00112 2.02886 R5 2.59065 0.00062 0.00000 0.00206 0.00205 2.59270 R6 2.03050 -0.00071 0.00000 0.00173 0.00173 2.03223 R7 4.67933 -0.00888 0.00000 -0.20489 -0.20499 4.47434 R8 2.02760 0.00029 0.00000 -0.00071 -0.00071 2.02690 R9 2.03184 -0.00116 0.00000 -0.00195 -0.00195 2.02989 R10 2.59064 0.00063 0.00000 0.00208 0.00207 2.59270 R11 2.03184 -0.00116 0.00000 -0.00195 -0.00195 2.02989 R12 2.02760 0.00029 0.00000 -0.00070 -0.00070 2.02690 R13 2.60429 -0.00039 0.00000 0.00055 0.00056 2.60485 R14 2.03050 -0.00071 0.00000 0.00173 0.00173 2.03222 R15 2.02998 -0.00130 0.00000 -0.00112 -0.00112 2.02886 R16 2.02651 0.00005 0.00000 -0.00007 -0.00007 2.02644 A1 1.67704 0.00213 0.00000 0.03729 0.03565 1.71269 A2 2.11214 0.00032 0.00000 -0.00278 -0.00263 2.10951 A3 2.08460 -0.00013 0.00000 0.00223 0.00233 2.08693 A4 1.75645 -0.00027 0.00000 -0.00851 -0.00774 1.74871 A5 1.58452 -0.00214 0.00000 -0.01433 -0.01404 1.57049 A6 2.03206 -0.00015 0.00000 -0.00497 -0.00519 2.02687 A7 2.09145 0.01505 0.00000 0.03233 0.03151 2.12295 A8 2.08696 -0.00785 0.00000 -0.01942 -0.01953 2.06743 A9 2.09049 -0.00777 0.00000 -0.02051 -0.02058 2.06991 A10 1.65394 0.00185 0.00000 0.04442 0.04281 1.69674 A11 2.11234 0.00067 0.00000 -0.00176 -0.00111 2.11122 A12 2.08265 0.00014 0.00000 0.00531 0.00585 2.08850 A13 1.82687 -0.00291 0.00000 -0.04046 -0.03960 1.78726 A14 1.62445 -0.00457 0.00000 -0.04427 -0.04420 1.58025 A15 1.99986 0.00156 0.00000 0.01308 0.01145 2.01131 A16 1.65408 0.00184 0.00000 0.04432 0.04270 1.69678 A17 1.62424 -0.00456 0.00000 -0.04418 -0.04411 1.58013 A18 1.82699 -0.00291 0.00000 -0.04045 -0.03960 1.78739 A19 2.08267 0.00014 0.00000 0.00530 0.00584 2.08850 A20 2.11231 0.00067 0.00000 -0.00175 -0.00110 2.11121 A21 1.99985 0.00156 0.00000 0.01308 0.01145 2.01130 A22 2.09143 0.01505 0.00000 0.03233 0.03151 2.12294 A23 2.09052 -0.00777 0.00000 -0.02052 -0.02060 2.06993 A24 2.08694 -0.00785 0.00000 -0.01941 -0.01951 2.06743 A25 1.67694 0.00214 0.00000 0.03738 0.03574 1.71268 A26 1.58468 -0.00215 0.00000 -0.01441 -0.01412 1.57056 A27 1.75632 -0.00026 0.00000 -0.00851 -0.00774 1.74859 A28 2.08457 -0.00013 0.00000 0.00223 0.00234 2.08691 A29 2.11217 0.00032 0.00000 -0.00278 -0.00263 2.10953 A30 2.03209 -0.00015 0.00000 -0.00498 -0.00520 2.02689 D1 1.41268 -0.00644 0.00000 -0.08069 -0.08123 1.33145 D2 -1.54774 -0.00205 0.00000 -0.03080 -0.03091 -1.57865 D3 -3.01516 -0.00526 0.00000 -0.06719 -0.06774 -3.08290 D4 0.30760 -0.00087 0.00000 -0.01730 -0.01742 0.29018 D5 -0.23422 -0.00517 0.00000 -0.08584 -0.08591 -0.32014 D6 3.08854 -0.00077 0.00000 -0.03595 -0.03559 3.05295 D7 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D8 -2.08946 0.00025 0.00000 -0.00326 -0.00313 -2.09259 D9 2.14996 0.00090 0.00000 0.00593 0.00591 2.15588 D10 -2.14987 -0.00090 0.00000 -0.00594 -0.00593 -2.15580 D11 2.04379 -0.00065 0.00000 -0.00919 -0.00905 2.03475 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.08960 -0.00025 0.00000 0.00322 0.00309 2.09269 D14 0.00008 0.00000 0.00000 -0.00003 -0.00002 0.00005 D15 -2.04368 0.00065 0.00000 0.00916 0.00902 -2.03466 D16 -1.39955 0.00636 0.00000 0.07598 0.07670 -1.32285 D17 2.95877 0.00842 0.00000 0.09553 0.09611 3.05488 D18 0.28001 0.00216 0.00000 0.05108 0.05111 0.33112 D19 1.56051 0.00195 0.00000 0.02611 0.02643 1.58693 D20 -0.36437 0.00401 0.00000 0.04566 0.04584 -0.31852 D21 -3.04313 -0.00224 0.00000 0.00121 0.00084 -3.04229 D22 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00004 D23 2.09062 -0.00024 0.00000 0.00458 0.00386 2.09448 D24 -2.16096 -0.00060 0.00000 -0.00344 -0.00283 -2.16379 D25 2.16101 0.00060 0.00000 0.00343 0.00281 2.16383 D26 -2.03161 0.00036 0.00000 0.00803 0.00670 -2.02491 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09051 0.00023 0.00000 -0.00463 -0.00391 -2.09442 D29 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D30 2.03167 -0.00037 0.00000 -0.00806 -0.00672 2.02494 D31 1.39952 -0.00636 0.00000 -0.07599 -0.07671 1.32281 D32 -1.56051 -0.00196 0.00000 -0.02614 -0.02646 -1.58696 D33 -0.27987 -0.00217 0.00000 -0.05114 -0.05117 -0.33104 D34 3.04329 0.00224 0.00000 -0.00128 -0.00091 3.04237 D35 -2.95856 -0.00843 0.00000 -0.09560 -0.09619 -3.05475 D36 0.36460 -0.00402 0.00000 -0.04575 -0.04593 0.31867 D37 -1.41265 0.00644 0.00000 0.08064 0.08118 -1.33147 D38 0.23438 0.00516 0.00000 0.08574 0.08582 0.32019 D39 3.01540 0.00525 0.00000 0.06708 0.06763 3.08303 D40 1.54775 0.00204 0.00000 0.03076 0.03087 1.57862 D41 -3.08841 0.00077 0.00000 0.03586 0.03551 -3.05290 D42 -0.30739 0.00086 0.00000 0.01720 0.01732 -0.29007 Item Value Threshold Converged? Maximum Force 0.015054 0.000450 NO RMS Force 0.004084 0.000300 NO Maximum Displacement 0.161288 0.001800 NO RMS Displacement 0.056949 0.001200 NO Predicted change in Energy=-1.039606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063021 2.770295 1.558987 2 6 0 0.696739 1.456203 1.756644 3 6 0 1.001728 0.478924 0.843251 4 6 0 -0.643938 1.047470 -0.761315 5 6 0 -1.188498 2.107555 -0.081567 6 6 0 -0.551225 3.328016 -0.015065 7 1 0 0.865592 3.514658 2.305227 8 1 0 -0.018077 1.234100 2.528790 9 1 0 -2.014237 1.923821 0.582435 10 1 0 0.220797 3.561920 -0.723549 11 1 0 -1.012348 4.163525 0.474034 12 1 0 1.834635 3.004394 0.850124 13 1 0 0.781874 -0.551608 1.043525 14 1 0 1.778894 0.649608 0.121637 15 1 0 0.119204 1.222968 -1.496610 16 1 0 -1.184112 0.127632 -0.873368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378429 0.000000 3 C 2.401336 1.371998 0.000000 4 C 3.356431 2.881769 2.367718 0.000000 5 C 2.863561 2.712453 2.881808 1.372000 0.000000 6 C 2.322602 2.863573 3.356440 2.401328 1.378429 7 H 1.072348 2.136981 3.372178 4.215374 3.449060 8 H 2.114045 1.075408 2.109818 3.354298 2.991115 9 H 3.337617 2.991124 3.354370 2.109828 1.075407 10 H 2.558511 3.288148 3.545360 2.659257 2.124484 11 H 2.724953 3.449008 4.215341 3.372182 2.136992 12 H 1.073628 2.124496 2.659282 3.545364 3.288116 13 H 3.373393 2.132392 1.072587 2.801327 3.495618 14 H 2.660030 2.120119 1.074173 2.609217 3.312449 15 H 3.552701 3.312342 2.609100 1.074171 2.120124 16 H 4.236699 3.495664 2.801443 1.072589 2.132384 6 7 8 9 10 6 C 0.000000 7 H 2.725062 0.000000 8 H 3.337653 2.455972 0.000000 9 H 2.114042 3.713783 2.872049 0.000000 10 H 1.073628 3.097011 4.006683 3.063386 0.000000 11 H 1.072346 2.702028 3.713775 2.455973 1.821202 12 H 2.558439 1.821192 3.063398 4.006633 2.322015 13 H 4.236655 4.258335 2.456560 3.762790 4.512036 14 H 3.552747 3.716275 3.060249 4.027877 3.409335 15 H 2.660015 4.501434 4.027756 3.060260 2.465490 16 H 3.373379 5.077076 3.762789 2.456575 3.713562 11 12 13 14 15 11 H 0.000000 12 H 3.096827 0.000000 13 H 5.077009 3.713605 0.000000 14 H 4.501425 2.465526 1.812966 0.000000 15 H 3.716278 3.409303 3.168681 2.387894 0.000000 16 H 4.258336 4.512097 2.828594 3.168896 1.812960 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 1.161292 1.200921 -0.193626 2 6 0 1.356220 -0.001044 0.452400 3 6 0 1.183872 -1.200308 -0.191373 4 6 0 -1.183847 -1.200318 -0.191335 5 6 0 -1.356232 -0.001038 0.452398 6 6 0 -1.161310 1.200903 -0.193676 7 1 0 1.351051 2.130874 0.305481 8 1 0 1.436013 0.000678 1.524842 9 1 0 -1.436036 0.000733 1.524838 10 1 0 -1.161034 1.231629 -1.266864 11 1 0 -1.350977 2.130886 0.305407 12 1 0 1.160981 1.231705 -1.266813 13 1 0 1.414253 -2.126984 0.297133 14 1 0 1.194007 -1.233599 -1.264982 15 1 0 -1.193888 -1.233641 -1.264942 16 1 0 -1.414341 -2.126970 0.297168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5210799 3.4662168 2.2847917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7491693147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.594132526 A.U. after 12 cycles Convg = 0.4735D-08 -V/T = 2.0020 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 -0.015344366 0.003093342 -0.008283502 2 6 0.016383983 -0.001274435 0.001462833 3 6 -0.007550849 0.000885252 -0.002963561 4 6 0.002830226 -0.002699756 0.007153014 5 6 -0.001245383 0.004821198 -0.015728276 6 6 0.008316440 -0.005084132 0.014795319 7 1 -0.001290811 0.000552907 -0.000825551 8 1 0.002345907 -0.000500780 0.001447746 9 1 -0.001452660 0.000809579 -0.002256237 10 1 -0.002394847 0.001000609 -0.001481121 11 1 0.000914205 -0.000209052 0.001322787 12 1 0.001651040 -0.000399866 0.002462829 13 1 -0.004434302 0.000344217 -0.002092446 14 1 -0.000227237 0.000222380 0.000536059 15 1 -0.000441795 0.000298446 0.000325929 16 1 0.001940449 -0.001859912 0.004124178 ------------------------------------------------------------------- Cartesian Forces: Max 0.016383983 RMS 0.005387117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006982730 RMS 0.002218574 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09941 0.00599 0.01600 0.01611 0.01989 Eigenvalues --- 0.02085 0.03765 0.04205 0.05166 0.05271 Eigenvalues --- 0.05777 0.05901 0.06259 0.06340 0.07025 Eigenvalues --- 0.07476 0.07752 0.07931 0.08129 0.08298 Eigenvalues --- 0.09021 0.09024 0.11382 0.14478 0.15541 Eigenvalues --- 0.15558 0.18370 0.33395 0.36024 0.36024 Eigenvalues --- 0.36026 0.36045 0.36054 0.36054 0.36058 Eigenvalues --- 0.36269 0.36364 0.37438 0.39616 0.40335 Eigenvalues --- 0.41463 0.601271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 A25 1 0.61161 -0.60892 0.14895 0.14891 -0.11889 A1 D35 D17 R13 R1 1 -0.11858 0.11460 -0.11425 -0.11107 -0.11106 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04719 -0.11106 -0.00297 -0.09941 2 R2 -0.61237 0.61161 0.00000 0.00599 3 R3 0.00327 0.00311 -0.01633 0.01600 4 R4 0.00271 -0.00214 -0.00018 0.01611 5 R5 -0.04682 0.14891 0.00000 0.01989 6 R6 0.00002 -0.00162 -0.00535 0.02085 7 R7 0.61917 -0.60892 0.00000 0.03765 8 R8 -0.00313 0.00257 0.00205 0.04205 9 R9 -0.00260 -0.00295 -0.00001 0.05166 10 R10 -0.04682 0.14895 -0.00019 0.05271 11 R11 -0.00260 -0.00295 -0.00001 0.05777 12 R12 -0.00313 0.00257 0.00438 0.05901 13 R13 0.04719 -0.11107 0.00242 0.06259 14 R14 0.00001 -0.00162 0.00000 0.06340 15 R15 0.00271 -0.00215 0.00000 0.07025 16 R16 0.00327 0.00312 -0.00363 0.07476 17 A1 0.11655 -0.11858 0.00000 0.07752 18 A2 -0.01589 0.01585 0.00129 0.07931 19 A3 -0.02326 0.02569 0.00001 0.08129 20 A4 -0.00570 0.02628 -0.00338 0.08298 21 A5 0.02261 -0.02370 0.00001 0.09021 22 A6 -0.01121 0.00234 -0.00029 0.09024 23 A7 -0.00263 0.01135 -0.00144 0.11382 24 A8 -0.00092 0.00625 0.00000 0.14478 25 A9 0.00376 -0.01547 0.00000 0.15541 26 A10 -0.11768 0.10493 0.00005 0.15558 27 A11 0.01796 -0.02650 0.00000 0.18370 28 A12 0.02419 -0.01549 0.00604 0.33395 29 A13 0.00757 -0.01481 0.00000 0.36024 30 A14 -0.02100 0.03539 0.00000 0.36024 31 A15 0.01237 -0.00935 0.00003 0.36026 32 A16 -0.11750 0.10475 -0.00029 0.36045 33 A17 -0.02111 0.03558 0.00000 0.36054 34 A18 0.00755 -0.01484 0.00000 0.36054 35 A19 0.02419 -0.01547 0.00006 0.36058 36 A20 0.01797 -0.02654 0.00063 0.36269 37 A21 0.01235 -0.00933 0.00000 0.36364 38 A22 -0.00260 0.01129 -0.00498 0.37438 39 A23 0.00374 -0.01542 0.00001 0.39616 40 A24 -0.00093 0.00631 -0.00087 0.40335 41 A25 0.11672 -0.11889 -0.00001 0.41463 42 A26 0.02250 -0.02344 0.00294 0.60127 43 A27 -0.00572 0.02636 0.000001000.00000 44 A28 -0.02326 0.02573 0.000001000.00000 45 A29 -0.01588 0.01581 0.000001000.00000 46 A30 -0.01123 0.00232 0.000001000.00000 47 D1 0.06540 -0.05120 0.000001000.00000 48 D2 0.06384 -0.05973 0.000001000.00000 49 D3 0.13119 -0.09343 0.000001000.00000 50 D4 0.12962 -0.10195 0.000001000.00000 51 D5 -0.02424 0.04042 0.000001000.00000 52 D6 -0.02581 0.03190 0.000001000.00000 53 D7 -0.00006 0.00011 0.000001000.00000 54 D8 0.01025 -0.01237 0.000001000.00000 55 D9 0.01770 -0.01240 0.000001000.00000 56 D10 -0.01777 0.01253 0.000001000.00000 57 D11 -0.00746 0.00004 0.000001000.00000 58 D12 -0.00002 0.00002 0.000001000.00000 59 D13 -0.01037 0.01255 0.000001000.00000 60 D14 -0.00006 0.00006 0.000001000.00000 61 D15 0.00738 0.00004 0.000001000.00000 62 D16 0.06159 -0.07006 0.000001000.00000 63 D17 0.12617 -0.11425 0.000001000.00000 64 D18 -0.02713 0.02950 0.000001000.00000 65 D19 0.06255 -0.05873 0.000001000.00000 66 D20 0.12713 -0.10292 0.000001000.00000 67 D21 -0.02616 0.04083 0.000001000.00000 68 D22 0.00006 -0.00007 0.000001000.00000 69 D23 0.01146 -0.00154 0.000001000.00000 70 D24 0.01982 -0.00402 0.000001000.00000 71 D25 -0.01975 0.00397 0.000001000.00000 72 D26 -0.00834 0.00251 0.000001000.00000 73 D27 0.00001 0.00002 0.000001000.00000 74 D28 -0.01134 0.00141 0.000001000.00000 75 D29 0.00007 -0.00005 0.000001000.00000 76 D30 0.00842 -0.00254 0.000001000.00000 77 D31 -0.06194 0.07058 0.000001000.00000 78 D32 -0.06286 0.05898 0.000001000.00000 79 D33 0.02680 -0.02911 0.000001000.00000 80 D34 0.02588 -0.04071 0.000001000.00000 81 D35 -0.12643 0.11460 0.000001000.00000 82 D36 -0.12735 0.10301 0.000001000.00000 83 D37 -0.06504 0.05071 0.000001000.00000 84 D38 0.02457 -0.04079 0.000001000.00000 85 D39 -0.13092 0.09305 0.000001000.00000 86 D40 -0.06352 0.05950 0.000001000.00000 87 D41 0.02610 -0.03200 0.000001000.00000 88 D42 -0.12940 0.10184 0.000001000.00000 RFO step: Lambda0=8.850323939D-05 Lambda=-1.15099753D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.05252812 RMS(Int)= 0.00274502 Iteration 2 RMS(Cart)= 0.00423018 RMS(Int)= 0.00055797 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00055795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60485 -0.00092 0.00000 -0.00112 -0.00110 2.60376 R2 4.38908 -0.00698 0.00000 -0.15073 -0.15062 4.23846 R3 2.02644 0.00005 0.00000 0.00051 0.00051 2.02695 R4 2.02886 -0.00053 0.00000 -0.00108 -0.00108 2.02778 R5 2.59270 -0.00139 0.00000 0.00396 0.00394 2.59664 R6 2.03223 -0.00042 0.00000 0.00105 0.00105 2.03328 R7 4.47434 -0.00520 0.00000 -0.21999 -0.22010 4.25424 R8 2.02690 0.00019 0.00000 -0.00015 -0.00015 2.02674 R9 2.02989 -0.00049 0.00000 -0.00221 -0.00221 2.02768 R10 2.59270 -0.00139 0.00000 0.00397 0.00395 2.59665 R11 2.02989 -0.00049 0.00000 -0.00221 -0.00221 2.02768 R12 2.02690 0.00019 0.00000 -0.00016 -0.00016 2.02674 R13 2.60485 -0.00092 0.00000 -0.00113 -0.00111 2.60375 R14 2.03222 -0.00042 0.00000 0.00105 0.00105 2.03328 R15 2.02886 -0.00053 0.00000 -0.00108 -0.00108 2.02778 R16 2.02644 0.00005 0.00000 0.00051 0.00051 2.02695 A1 1.71269 0.00192 0.00000 0.04770 0.04602 1.75870 A2 2.10951 -0.00012 0.00000 -0.00863 -0.00900 2.10051 A3 2.08693 -0.00027 0.00000 0.00058 0.00022 2.08715 A4 1.74871 0.00015 0.00000 0.00223 0.00302 1.75172 A5 1.57049 -0.00091 0.00000 -0.00463 -0.00424 1.56624 A6 2.02687 -0.00007 0.00000 -0.00914 -0.00945 2.01742 A7 2.12295 0.00480 0.00000 0.01484 0.01343 2.13638 A8 2.06743 -0.00274 0.00000 -0.01373 -0.01418 2.05325 A9 2.06991 -0.00265 0.00000 -0.01529 -0.01567 2.05424 A10 1.69674 0.00159 0.00000 0.06106 0.05941 1.75615 A11 2.11122 0.00016 0.00000 -0.00875 -0.00815 2.10308 A12 2.08850 -0.00010 0.00000 0.00190 0.00230 2.09079 A13 1.78726 -0.00137 0.00000 -0.03029 -0.02932 1.75795 A14 1.58025 -0.00236 0.00000 -0.02848 -0.02835 1.55190 A15 2.01131 0.00074 0.00000 0.00484 0.00406 2.01537 A16 1.69678 0.00159 0.00000 0.06100 0.05934 1.75612 A17 1.58013 -0.00236 0.00000 -0.02837 -0.02825 1.55188 A18 1.78739 -0.00137 0.00000 -0.03033 -0.02936 1.75804 A19 2.08850 -0.00010 0.00000 0.00190 0.00229 2.09080 A20 2.11121 0.00016 0.00000 -0.00875 -0.00815 2.10306 A21 2.01130 0.00074 0.00000 0.00484 0.00406 2.01536 A22 2.12294 0.00480 0.00000 0.01485 0.01343 2.13637 A23 2.06993 -0.00265 0.00000 -0.01531 -0.01568 2.05425 A24 2.06743 -0.00274 0.00000 -0.01372 -0.01417 2.05326 A25 1.71268 0.00192 0.00000 0.04771 0.04603 1.75871 A26 1.57056 -0.00091 0.00000 -0.00468 -0.00430 1.56626 A27 1.74859 0.00016 0.00000 0.00227 0.00307 1.75165 A28 2.08691 -0.00027 0.00000 0.00059 0.00023 2.08714 A29 2.10953 -0.00012 0.00000 -0.00863 -0.00900 2.10053 A30 2.02689 -0.00008 0.00000 -0.00915 -0.00946 2.01744 D1 1.33145 -0.00464 0.00000 -0.11030 -0.11066 1.22079 D2 -1.57865 -0.00132 0.00000 -0.03753 -0.03752 -1.61617 D3 -3.08290 -0.00321 0.00000 -0.07856 -0.07917 3.12111 D4 0.29018 0.00010 0.00000 -0.00579 -0.00603 0.28415 D5 -0.32014 -0.00464 0.00000 -0.13272 -0.13268 -0.45281 D6 3.05295 -0.00132 0.00000 -0.05996 -0.05954 2.99341 D7 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D8 -2.09259 0.00027 0.00000 -0.00375 -0.00373 -2.09633 D9 2.15588 0.00052 0.00000 0.00632 0.00651 2.16239 D10 -2.15580 -0.00052 0.00000 -0.00635 -0.00654 -2.16234 D11 2.03475 -0.00025 0.00000 -0.01008 -0.01025 2.02450 D12 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D13 2.09269 -0.00027 0.00000 0.00371 0.00369 2.09639 D14 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D15 -2.03466 0.00025 0.00000 0.01005 0.01022 -2.02444 D16 -1.32285 0.00475 0.00000 0.10270 0.10336 -1.21948 D17 3.05488 0.00528 0.00000 0.10103 0.10158 -3.12673 D18 0.33112 0.00291 0.00000 0.10543 0.10550 0.43662 D19 1.58693 0.00143 0.00000 0.03004 0.03038 1.61731 D20 -0.31852 0.00196 0.00000 0.02838 0.02859 -0.28993 D21 -3.04229 -0.00041 0.00000 0.03277 0.03252 -3.00977 D22 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 D23 2.09448 -0.00032 0.00000 0.00272 0.00233 2.09681 D24 -2.16379 -0.00031 0.00000 -0.00295 -0.00263 -2.16642 D25 2.16383 0.00031 0.00000 0.00293 0.00260 2.16643 D26 -2.02491 -0.00001 0.00000 0.00567 0.00496 -2.01995 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.09442 0.00032 0.00000 -0.00276 -0.00237 -2.09679 D29 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D30 2.02494 0.00001 0.00000 -0.00568 -0.00497 2.01997 D31 1.32281 -0.00475 0.00000 -0.10265 -0.10332 1.21949 D32 -1.58696 -0.00143 0.00000 -0.03002 -0.03036 -1.61732 D33 -0.33104 -0.00292 0.00000 -0.10547 -0.10554 -0.43658 D34 3.04237 0.00041 0.00000 -0.03284 -0.03258 3.00979 D35 -3.05475 -0.00529 0.00000 -0.10108 -0.10162 3.12682 D36 0.31867 -0.00196 0.00000 -0.02845 -0.02866 0.29000 D37 -1.33147 0.00464 0.00000 0.11026 0.11063 -1.22084 D38 0.32019 0.00463 0.00000 0.13263 0.13259 0.45278 D39 3.08303 0.00320 0.00000 0.07845 0.07907 -3.12109 D40 1.57862 0.00132 0.00000 0.03752 0.03751 1.61613 D41 -3.05290 0.00132 0.00000 0.05989 0.05947 -2.99343 D42 -0.29007 -0.00011 0.00000 0.00571 0.00595 -0.28411 Item Value Threshold Converged? Maximum Force 0.006983 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.150669 0.001800 NO RMS Displacement 0.054262 0.001200 NO Predicted change in Energy=-6.824726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032379 2.784389 1.536617 2 6 0 0.733693 1.456711 1.752308 3 6 0 0.958932 0.487826 0.804344 4 6 0 -0.605753 1.028398 -0.721319 5 6 0 -1.182973 2.118906 -0.116564 6 6 0 -0.526483 3.322959 0.016590 7 1 0 0.825452 3.516275 2.292945 8 1 0 0.061343 1.220883 2.558553 9 1 0 -2.043970 1.948268 0.505744 10 1 0 0.248347 3.583605 -0.678501 11 1 0 -1.001636 4.147543 0.511361 12 1 0 1.800429 3.047410 0.834926 13 1 0 0.702143 -0.534986 0.999752 14 1 0 1.712314 0.639507 0.055518 15 1 0 0.175823 1.170328 -1.442654 16 1 0 -1.139992 0.101460 -0.796440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377848 0.000000 3 C 2.411602 1.374084 0.000000 4 C 3.296248 2.845417 2.251244 0.000000 5 C 2.843178 2.757680 2.845391 1.374088 0.000000 6 C 2.242898 2.843175 3.296209 2.411597 1.377844 7 H 1.072617 2.131317 3.377166 4.162170 3.433969 8 H 2.105188 1.075965 2.102449 3.352555 3.083994 9 H 3.350481 3.083985 3.352532 2.102453 1.075964 10 H 2.481975 3.266202 3.505368 2.694513 2.123628 11 H 2.654534 3.433933 4.162114 3.377171 2.131324 12 H 1.073057 2.123639 2.694536 3.505427 3.266212 13 H 3.378688 2.129365 1.072507 2.667742 3.441362 14 H 2.693786 2.122408 1.073001 2.475510 3.255906 15 H 3.494988 3.255921 2.475493 1.073001 2.122415 16 H 4.166589 3.441442 2.667821 1.072506 2.129358 6 7 8 9 10 6 C 0.000000 7 H 2.654598 0.000000 8 H 3.350498 2.433769 0.000000 9 H 2.105187 3.726434 3.029102 0.000000 10 H 1.073057 3.027718 4.011975 3.054747 0.000000 11 H 1.072617 2.628838 3.726426 2.433783 1.815559 12 H 2.481959 1.815553 3.054752 4.011967 2.233142 13 H 4.166518 4.254441 2.433837 3.735202 4.470488 14 H 3.494945 3.750786 3.054323 4.003152 3.368931 15 H 2.693780 4.458720 4.003164 3.054329 2.532410 16 H 3.378679 5.006818 3.735277 2.433836 3.750564 11 12 13 14 15 11 H 0.000000 12 H 3.027631 0.000000 13 H 5.006742 3.750595 0.000000 14 H 4.458658 2.532437 1.814238 0.000000 15 H 3.750786 3.368999 3.024972 2.210678 0.000000 16 H 4.254442 4.470577 2.650440 3.025059 1.814233 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 1.121547 1.206245 -0.184152 2 6 0 1.378846 -0.001204 0.427672 3 6 0 1.125519 -1.205353 -0.183850 4 6 0 -1.125725 -1.205190 -0.183835 5 6 0 -1.378834 -0.000989 0.427683 6 6 0 -1.121351 1.206403 -0.184167 7 1 0 1.314616 2.126956 0.331137 8 1 0 1.514565 -0.001089 1.495043 9 1 0 -1.514536 -0.000838 1.495055 10 1 0 -1.116471 1.267026 -1.255499 11 1 0 -1.314222 2.127165 0.331105 12 1 0 1.116671 1.266903 -1.255482 13 1 0 1.325007 -2.127469 0.326224 14 1 0 1.105233 -1.265508 -1.254972 15 1 0 -1.105444 -1.265360 -1.254955 16 1 0 -1.325432 -2.127259 0.326239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5205522 3.6061455 2.3253232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2447598826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600578695 A.U. after 12 cycles Convg = 0.3825D-08 -V/T = 2.0018 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 -0.008468031 0.002071834 -0.005968899 2 6 0.006184217 -0.000634069 0.002219835 3 6 -0.005981465 0.001172498 -0.004290796 4 6 0.004227994 -0.002349635 0.005667214 5 6 -0.002092977 0.002224372 -0.005854918 6 6 0.006030214 -0.002933598 0.008171685 7 1 -0.000284955 0.000297573 -0.000065931 8 1 0.001439470 -0.000392140 0.001017030 9 1 -0.001040760 0.000464366 -0.001401354 10 1 -0.001395032 0.000744222 -0.001562399 11 1 0.000149509 0.000146803 0.000356769 12 1 0.001672780 -0.000317182 0.001428927 13 1 -0.001006751 -0.000162667 -0.000402971 14 1 0.001914217 -0.000474275 0.001643921 15 1 -0.001642751 0.000755879 -0.001824708 16 1 0.000294321 -0.000613980 0.000866596 ------------------------------------------------------------------- Cartesian Forces: Max 0.008468031 RMS 0.003075413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004339332 RMS 0.000927515 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09998 0.00597 0.01516 0.01575 0.02024 Eigenvalues --- 0.02133 0.03889 0.04201 0.05039 0.05187 Eigenvalues --- 0.05926 0.06098 0.06335 0.06355 0.06762 Eigenvalues --- 0.07572 0.07867 0.08062 0.08229 0.08268 Eigenvalues --- 0.08805 0.09383 0.11657 0.15187 0.15288 Eigenvalues --- 0.15290 0.18913 0.33364 0.36024 0.36024 Eigenvalues --- 0.36026 0.36049 0.36054 0.36054 0.36058 Eigenvalues --- 0.36269 0.36364 0.37434 0.39524 0.40319 Eigenvalues --- 0.41558 0.595251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 A25 1 0.62091 -0.60419 0.14906 0.14903 -0.11982 A1 D35 D17 R13 R1 1 -0.11951 0.11677 -0.11642 -0.11104 -0.11103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04584 -0.11103 -0.00188 -0.09998 2 R2 -0.61631 0.62091 0.00000 0.00597 3 R3 0.00322 0.00314 -0.00002 0.01516 4 R4 0.00267 -0.00206 -0.00787 0.01575 5 R5 -0.04575 0.14903 0.00000 0.02024 6 R6 0.00000 -0.00168 -0.00239 0.02133 7 R7 0.61817 -0.60419 0.00000 0.03889 8 R8 -0.00319 0.00266 0.00042 0.04201 9 R9 -0.00264 -0.00282 0.00025 0.05039 10 R10 -0.04574 0.14906 0.00000 0.05187 11 R11 -0.00264 -0.00283 0.00009 0.05926 12 R12 -0.00319 0.00266 0.00000 0.06098 13 R13 0.04584 -0.11104 0.00000 0.06335 14 R14 0.00000 -0.00169 0.00040 0.06355 15 R15 0.00267 -0.00206 0.00000 0.06762 16 R16 0.00322 0.00314 -0.00023 0.07572 17 A1 0.11727 -0.11951 0.00000 0.07867 18 A2 -0.01815 0.01879 -0.00059 0.08062 19 A3 -0.02702 0.02732 0.00000 0.08229 20 A4 -0.00476 0.02428 -0.00098 0.08268 21 A5 0.02077 -0.02157 0.00000 0.08805 22 A6 -0.01233 0.00434 -0.00022 0.09383 23 A7 -0.00053 0.01127 0.00120 0.11657 24 A8 0.00073 0.00811 0.00000 0.15187 25 A9 -0.00013 -0.01596 0.00000 0.15288 26 A10 -0.11766 0.10127 0.00011 0.15290 27 A11 0.01808 -0.02666 0.00001 0.18913 28 A12 0.02553 -0.01625 -0.00030 0.33364 29 A13 0.00552 -0.01060 0.00000 0.36024 30 A14 -0.02005 0.03584 0.00000 0.36024 31 A15 0.01210 -0.00941 -0.00005 0.36026 32 A16 -0.11748 0.10110 0.00059 0.36049 33 A17 -0.02016 0.03603 0.00001 0.36054 34 A18 0.00550 -0.01062 0.00001 0.36054 35 A19 0.02553 -0.01623 0.00024 0.36058 36 A20 0.01809 -0.02670 -0.00014 0.36269 37 A21 0.01208 -0.00938 0.00000 0.36364 38 A22 -0.00052 0.01122 0.00027 0.37434 39 A23 -0.00013 -0.01591 0.00000 0.39524 40 A24 0.00073 0.00817 -0.00061 0.40319 41 A25 0.11745 -0.11982 0.00000 0.41558 42 A26 0.02066 -0.02132 0.00050 0.59525 43 A27 -0.00478 0.02436 0.000001000.00000 44 A28 -0.02702 0.02737 0.000001000.00000 45 A29 -0.01814 0.01875 0.000001000.00000 46 A30 -0.01236 0.00433 0.000001000.00000 47 D1 0.06127 -0.04360 0.000001000.00000 48 D2 0.06097 -0.05372 0.000001000.00000 49 D3 0.12835 -0.08802 0.000001000.00000 50 D4 0.12806 -0.09814 0.000001000.00000 51 D5 -0.02566 0.04551 0.000001000.00000 52 D6 -0.02596 0.03540 0.000001000.00000 53 D7 -0.00007 0.00013 0.000001000.00000 54 D8 0.01076 -0.01066 0.000001000.00000 55 D9 0.01961 -0.01283 0.000001000.00000 56 D10 -0.01969 0.01298 0.000001000.00000 57 D11 -0.00886 0.00219 0.000001000.00000 58 D12 -0.00001 0.00002 0.000001000.00000 59 D13 -0.01089 0.01085 0.000001000.00000 60 D14 -0.00006 0.00006 0.000001000.00000 61 D15 0.00879 -0.00211 0.000001000.00000 62 D16 0.06001 -0.07041 0.000001000.00000 63 D17 0.12704 -0.11642 0.000001000.00000 64 D18 -0.02701 0.02772 0.000001000.00000 65 D19 0.06045 -0.05632 0.000001000.00000 66 D20 0.12748 -0.10233 0.000001000.00000 67 D21 -0.02658 0.04181 0.000001000.00000 68 D22 0.00006 -0.00009 0.000001000.00000 69 D23 0.01177 -0.00045 0.000001000.00000 70 D24 0.02043 -0.00353 0.000001000.00000 71 D25 -0.02035 0.00345 0.000001000.00000 72 D26 -0.00864 0.00309 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 -0.01164 0.00032 0.000001000.00000 75 D29 0.00006 -0.00005 0.000001000.00000 76 D30 0.00872 -0.00312 0.000001000.00000 77 D31 -0.06037 0.07092 0.000001000.00000 78 D32 -0.06077 0.05657 0.000001000.00000 79 D33 0.02669 -0.02734 0.000001000.00000 80 D34 0.02629 -0.04169 0.000001000.00000 81 D35 -0.12730 0.11677 0.000001000.00000 82 D36 -0.12769 0.10242 0.000001000.00000 83 D37 -0.06091 0.04311 0.000001000.00000 84 D38 0.02599 -0.04587 0.000001000.00000 85 D39 -0.12809 0.08766 0.000001000.00000 86 D40 -0.06066 0.05349 0.000001000.00000 87 D41 0.02624 -0.03550 0.000001000.00000 88 D42 -0.12784 0.09803 0.000001000.00000 RFO step: Lambda0=3.552082277D-05 Lambda=-3.49023625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03381306 RMS(Int)= 0.00084052 Iteration 2 RMS(Cart)= 0.00135285 RMS(Int)= 0.00033294 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00033294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60376 0.00035 0.00000 0.00355 0.00356 2.60732 R2 4.23846 -0.00434 0.00000 -0.14606 -0.14601 4.09246 R3 2.02695 0.00021 0.00000 0.00171 0.00171 2.02866 R4 2.02778 0.00019 0.00000 0.00049 0.00049 2.02827 R5 2.59664 0.00049 0.00000 0.01093 0.01091 2.60756 R6 2.03328 -0.00005 0.00000 0.00067 0.00067 2.03395 R7 4.25424 -0.00218 0.00000 -0.18906 -0.18912 4.06512 R8 2.02674 0.00032 0.00000 0.00161 0.00161 2.02835 R9 2.02768 0.00013 0.00000 -0.00061 -0.00061 2.02707 R10 2.59665 0.00049 0.00000 0.01093 0.01092 2.60757 R11 2.02768 0.00013 0.00000 -0.00060 -0.00060 2.02707 R12 2.02674 0.00032 0.00000 0.00161 0.00161 2.02836 R13 2.60375 0.00036 0.00000 0.00355 0.00356 2.60731 R14 2.03328 -0.00005 0.00000 0.00067 0.00067 2.03395 R15 2.02778 0.00019 0.00000 0.00049 0.00049 2.02827 R16 2.02695 0.00021 0.00000 0.00171 0.00171 2.02866 A1 1.75870 0.00097 0.00000 0.03460 0.03408 1.79278 A2 2.10051 -0.00006 0.00000 -0.00802 -0.00853 2.09198 A3 2.08715 -0.00040 0.00000 -0.00412 -0.00476 2.08239 A4 1.75172 -0.00010 0.00000 0.00704 0.00733 1.75905 A5 1.56624 0.00041 0.00000 0.01093 0.01109 1.57733 A6 2.01742 -0.00009 0.00000 -0.01028 -0.01066 2.00677 A7 2.13638 -0.00005 0.00000 -0.00160 -0.00219 2.13419 A8 2.05325 -0.00018 0.00000 -0.00456 -0.00475 2.04850 A9 2.05424 -0.00006 0.00000 -0.00559 -0.00576 2.04849 A10 1.75615 0.00053 0.00000 0.04255 0.04198 1.79813 A11 2.10308 0.00009 0.00000 -0.00863 -0.00911 2.09396 A12 2.09079 -0.00056 0.00000 -0.00886 -0.00996 2.08083 A13 1.75795 -0.00018 0.00000 -0.00237 -0.00195 1.75600 A14 1.55190 0.00065 0.00000 0.01968 0.01992 1.57182 A15 2.01537 0.00005 0.00000 -0.00735 -0.00781 2.00756 A16 1.75612 0.00054 0.00000 0.04256 0.04199 1.79812 A17 1.55188 0.00065 0.00000 0.01973 0.01997 1.57185 A18 1.75804 -0.00018 0.00000 -0.00245 -0.00203 1.75601 A19 2.09080 -0.00056 0.00000 -0.00887 -0.00997 2.08082 A20 2.10306 0.00009 0.00000 -0.00862 -0.00910 2.09396 A21 2.01536 0.00005 0.00000 -0.00734 -0.00780 2.00757 A22 2.13637 -0.00005 0.00000 -0.00159 -0.00218 2.13420 A23 2.05425 -0.00006 0.00000 -0.00560 -0.00577 2.04848 A24 2.05326 -0.00018 0.00000 -0.00456 -0.00475 2.04851 A25 1.75871 0.00096 0.00000 0.03457 0.03405 1.79276 A26 1.56626 0.00041 0.00000 0.01092 0.01108 1.57734 A27 1.75165 -0.00010 0.00000 0.00710 0.00739 1.75904 A28 2.08714 -0.00040 0.00000 -0.00411 -0.00475 2.08239 A29 2.10053 -0.00006 0.00000 -0.00802 -0.00854 2.09200 A30 2.01744 -0.00009 0.00000 -0.01029 -0.01067 2.00677 D1 1.22079 -0.00137 0.00000 -0.07876 -0.07889 1.14189 D2 -1.61617 -0.00025 0.00000 -0.03344 -0.03346 -1.64963 D3 3.12111 -0.00086 0.00000 -0.04968 -0.04998 3.07113 D4 0.28415 0.00026 0.00000 -0.00437 -0.00455 0.27960 D5 -0.45281 -0.00232 0.00000 -0.11102 -0.11090 -0.56372 D6 2.99341 -0.00120 0.00000 -0.06570 -0.06546 2.92795 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -2.09633 0.00022 0.00000 -0.00181 -0.00194 -2.09827 D9 2.16239 0.00024 0.00000 0.00589 0.00598 2.16836 D10 -2.16234 -0.00024 0.00000 -0.00590 -0.00599 -2.16832 D11 2.02450 -0.00002 0.00000 -0.00770 -0.00792 2.01657 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D13 2.09639 -0.00022 0.00000 0.00179 0.00193 2.09831 D14 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D15 -2.02444 0.00002 0.00000 0.00769 0.00791 -2.01653 D16 -1.21948 0.00159 0.00000 0.07462 0.07489 -1.14459 D17 -3.12673 0.00141 0.00000 0.05169 0.05204 -3.07469 D18 0.43662 0.00254 0.00000 0.12081 0.12058 0.55720 D19 1.61731 0.00045 0.00000 0.02945 0.02962 1.64694 D20 -0.28993 0.00027 0.00000 0.00652 0.00677 -0.28316 D21 -3.00977 0.00140 0.00000 0.07563 0.07531 -2.93446 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.09681 -0.00039 0.00000 -0.00130 -0.00086 2.09595 D24 -2.16642 -0.00022 0.00000 -0.00499 -0.00490 -2.17132 D25 2.16643 0.00022 0.00000 0.00500 0.00490 2.17134 D26 -2.01995 -0.00017 0.00000 0.00370 0.00404 -2.01591 D27 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D28 -2.09679 0.00039 0.00000 0.00129 0.00085 -2.09594 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.01997 0.00017 0.00000 -0.00370 -0.00404 2.01593 D31 1.21949 -0.00159 0.00000 -0.07460 -0.07487 1.14462 D32 -1.61732 -0.00045 0.00000 -0.02942 -0.02959 -1.64691 D33 -0.43658 -0.00254 0.00000 -0.12084 -0.12061 -0.55719 D34 3.00979 -0.00140 0.00000 -0.07566 -0.07533 2.93446 D35 3.12682 -0.00141 0.00000 -0.05175 -0.05210 3.07472 D36 0.29000 -0.00027 0.00000 -0.00657 -0.00682 0.28319 D37 -1.22084 0.00137 0.00000 0.07876 0.07890 -1.14194 D38 0.45278 0.00232 0.00000 0.11100 0.11088 0.56366 D39 -3.12109 0.00086 0.00000 0.04963 0.04993 -3.07115 D40 1.61613 0.00025 0.00000 0.03343 0.03345 1.64958 D41 -2.99343 0.00120 0.00000 0.06567 0.06543 -2.92800 D42 -0.28411 -0.00026 0.00000 0.00430 0.00448 -0.27963 Item Value Threshold Converged? Maximum Force 0.004339 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.103778 0.001800 NO RMS Displacement 0.033919 0.001200 NO Predicted change in Energy=-2.024205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002867 2.795114 1.513675 2 6 0 0.751466 1.458543 1.746143 3 6 0 0.921582 0.496356 0.771838 4 6 0 -0.573537 1.012917 -0.686005 5 6 0 -1.175941 2.124473 -0.133209 6 6 0 -0.502291 3.315155 0.046014 7 1 0 0.795807 3.518942 2.278947 8 1 0 0.116260 1.212131 2.579365 9 1 0 -2.064617 1.965637 0.452869 10 1 0 0.264191 3.595334 -0.651133 11 1 0 -0.988595 4.135483 0.538978 12 1 0 1.779101 3.071944 0.826045 13 1 0 0.656581 -0.523995 0.973724 14 1 0 1.688576 0.628426 0.033650 15 1 0 0.191905 1.145520 -1.425707 16 1 0 -1.113304 0.087501 -0.752013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379734 0.000000 3 C 2.416861 1.379860 0.000000 4 C 3.240349 2.805273 2.151167 0.000000 5 C 2.812328 2.773143 2.805258 1.379865 0.000000 6 C 2.165635 2.812358 3.240350 2.416863 1.379728 7 H 1.073520 2.128636 3.379827 4.116577 3.413332 8 H 2.104187 1.076320 2.104289 3.343374 3.140097 9 H 3.350045 3.140068 3.343338 2.104288 1.076319 10 H 2.423301 3.248114 3.472848 2.715120 2.122653 11 H 2.590859 3.413366 4.116582 3.379833 2.128638 12 H 1.073317 2.122659 2.715131 3.472865 3.248099 13 H 3.380524 2.129810 1.073359 2.574876 3.405556 14 H 2.712048 2.121297 1.072680 2.404764 3.235962 15 H 3.466811 3.236004 2.404796 1.072681 2.121296 16 H 4.116149 3.405570 2.574887 1.073359 2.129811 6 7 8 9 10 6 C 0.000000 7 H 2.590865 0.000000 8 H 3.350103 2.423513 0.000000 9 H 2.104185 3.732204 3.137831 0.000000 10 H 1.073316 2.978896 4.017170 3.049275 0.000000 11 H 1.073519 2.567433 3.732275 2.423525 1.810414 12 H 2.423294 1.810414 3.049275 4.017132 2.179666 13 H 4.116151 4.250686 2.425730 3.724845 4.445559 14 H 3.466780 3.767423 3.048533 4.006287 3.361598 15 H 2.712044 4.440979 4.006340 3.048529 2.570365 16 H 3.380523 4.960465 3.724876 2.425723 3.769954 11 12 13 14 15 11 H 0.000000 12 H 2.978870 0.000000 13 H 4.960478 3.769965 0.000000 14 H 4.440952 2.570382 1.810201 0.000000 15 H 3.767419 3.361650 2.959809 2.153400 0.000000 16 H 4.250690 4.445579 2.546485 2.959796 1.810203 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 1.082807 1.208693 -0.178048 2 6 0 1.386582 -0.000655 0.412597 3 6 0 1.075585 -1.208157 -0.178365 4 6 0 -1.075582 -1.208168 -0.178349 5 6 0 -1.386561 -0.000658 0.412614 6 6 0 -1.082828 1.208683 -0.178055 7 1 0 1.283704 2.124417 0.344957 8 1 0 1.568949 -0.001322 1.473354 9 1 0 -1.568882 -0.001323 1.473379 10 1 0 -1.089845 1.287127 -1.248477 11 1 0 -1.283729 2.124417 0.344932 12 1 0 1.089821 1.287160 -1.248470 13 1 0 1.273247 -2.126254 0.341371 14 1 0 1.076677 -1.283189 -1.248417 15 1 0 -1.076723 -1.283204 -1.248402 16 1 0 -1.273238 -2.126259 0.341402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5244201 3.7416976 2.3694396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6174528988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.602592945 A.U. after 12 cycles Convg = 0.2625D-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 -0.001771177 -0.000936987 -0.001217835 2 6 0.002006717 0.000608257 0.002742124 3 6 -0.002844462 0.000942512 -0.002632720 4 6 0.002694044 -0.000967506 0.002774019 5 6 -0.002313761 0.002093661 -0.001473561 6 6 0.000778005 -0.001815468 0.001267313 7 1 0.000236576 -0.000084323 0.000186719 8 1 -0.000124427 0.000024497 -0.000021062 9 1 0.000023131 -0.000025740 0.000123254 10 1 -0.000462549 0.000204210 -0.000916935 11 1 -0.000196478 0.000064792 -0.000234630 12 1 0.000915340 -0.000272105 0.000426901 13 1 0.000558239 -0.000156843 0.000555328 14 1 0.002030396 -0.000472337 0.000940932 15 1 -0.000974195 0.000565136 -0.001988925 16 1 -0.000555399 0.000228244 -0.000530921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844462 RMS 0.001297361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001513152 RMS 0.000577088 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10067 0.00600 0.01442 0.01514 0.02049 Eigenvalues --- 0.02139 0.04045 0.04219 0.04827 0.05250 Eigenvalues --- 0.05893 0.06333 0.06398 0.06462 0.06587 Eigenvalues --- 0.07510 0.07870 0.08156 0.08305 0.08305 Eigenvalues --- 0.08747 0.09690 0.11885 0.15088 0.15102 Eigenvalues --- 0.15769 0.19248 0.33261 0.36024 0.36024 Eigenvalues --- 0.36027 0.36049 0.36054 0.36054 0.36058 Eigenvalues --- 0.36268 0.36364 0.37396 0.39430 0.40296 Eigenvalues --- 0.41599 0.590551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 A25 1 0.61971 -0.61000 0.14947 0.14943 -0.11778 A1 D35 D17 R1 R13 1 -0.11748 0.11351 -0.11317 -0.11098 -0.11098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04482 -0.11098 0.00061 -0.10067 2 R2 -0.61988 0.61971 0.00000 0.00600 3 R3 0.00318 0.00318 -0.00001 0.01442 4 R4 0.00263 -0.00198 0.00189 0.01514 5 R5 -0.04495 0.14943 0.00000 0.02049 6 R6 0.00000 -0.00165 -0.00046 0.02139 7 R7 0.61584 -0.61000 0.00000 0.04045 8 R8 -0.00323 0.00272 0.00137 0.04219 9 R9 -0.00269 -0.00264 0.00033 0.04827 10 R10 -0.04495 0.14947 0.00000 0.05250 11 R11 -0.00268 -0.00264 0.00127 0.05893 12 R12 -0.00323 0.00273 0.00000 0.06333 13 R13 0.04483 -0.11098 0.00000 0.06398 14 R14 0.00000 -0.00166 0.00184 0.06462 15 R15 0.00263 -0.00198 0.00000 0.06587 16 R16 0.00318 0.00319 0.00205 0.07510 17 A1 0.11776 -0.11748 0.00000 0.07870 18 A2 -0.02061 0.02097 -0.00097 0.08156 19 A3 -0.03136 0.02938 0.00045 0.08305 20 A4 -0.00425 0.02343 0.00109 0.08305 21 A5 0.02036 -0.01995 0.00000 0.08747 22 A6 -0.01391 0.00579 0.00005 0.09690 23 A7 0.00091 0.01084 0.00104 0.11885 24 A8 0.00167 0.00897 0.00015 0.15088 25 A9 -0.00276 -0.01645 0.00000 0.15102 26 A10 -0.11744 0.10146 0.00000 0.15769 27 A11 0.02087 -0.03028 0.00000 0.19248 28 A12 0.03106 -0.02031 -0.00125 0.33261 29 A13 0.00394 -0.00805 0.00000 0.36024 30 A14 -0.02089 0.03693 0.00000 0.36024 31 A15 0.01379 -0.01192 0.00043 0.36027 32 A16 -0.11726 0.10131 0.00061 0.36049 33 A17 -0.02100 0.03712 0.00001 0.36054 34 A18 0.00392 -0.00808 0.00001 0.36054 35 A19 0.03106 -0.02028 0.00031 0.36058 36 A20 0.02087 -0.03032 -0.00053 0.36268 37 A21 0.01377 -0.01190 0.00000 0.36364 38 A22 0.00090 0.01081 0.00136 0.37396 39 A23 -0.00276 -0.01640 0.00001 0.39430 40 A24 0.00167 0.00903 -0.00162 0.40296 41 A25 0.11794 -0.11778 0.00000 0.41599 42 A26 0.02025 -0.01969 -0.00188 0.59055 43 A27 -0.00428 0.02351 0.000001000.00000 44 A28 -0.03136 0.02944 0.000001000.00000 45 A29 -0.02060 0.02093 0.000001000.00000 46 A30 -0.01394 0.00577 0.000001000.00000 47 D1 0.05810 -0.04391 0.000001000.00000 48 D2 0.05924 -0.05156 0.000001000.00000 49 D3 0.12559 -0.08726 0.000001000.00000 50 D4 0.12673 -0.09490 0.000001000.00000 51 D5 -0.02685 0.04098 0.000001000.00000 52 D6 -0.02571 0.03334 0.000001000.00000 53 D7 -0.00007 0.00014 0.000001000.00000 54 D8 0.01061 -0.00871 0.000001000.00000 55 D9 0.02094 -0.01271 0.000001000.00000 56 D10 -0.02103 0.01287 0.000001000.00000 57 D11 -0.01035 0.00401 0.000001000.00000 58 D12 -0.00001 0.00002 0.000001000.00000 59 D13 -0.01074 0.00892 0.000001000.00000 60 D14 -0.00006 0.00006 0.000001000.00000 61 D15 0.01027 -0.00393 0.000001000.00000 62 D16 0.05985 -0.06589 0.000001000.00000 63 D17 0.12783 -0.11317 0.000001000.00000 64 D18 -0.02523 0.03202 0.000001000.00000 65 D19 0.05956 -0.05344 0.000001000.00000 66 D20 0.12753 -0.10071 0.000001000.00000 67 D21 -0.02553 0.04447 0.000001000.00000 68 D22 0.00007 -0.00011 0.000001000.00000 69 D23 0.01074 0.00255 0.000001000.00000 70 D24 0.02079 -0.00262 0.000001000.00000 71 D25 -0.02071 0.00253 0.000001000.00000 72 D26 -0.01004 0.00518 0.000001000.00000 73 D27 0.00001 0.00002 0.000001000.00000 74 D28 -0.01061 -0.00270 0.000001000.00000 75 D29 0.00006 -0.00004 0.000001000.00000 76 D30 0.01011 -0.00521 0.000001000.00000 77 D31 -0.06021 0.06641 0.000001000.00000 78 D32 -0.05987 0.05370 0.000001000.00000 79 D33 0.02490 -0.03164 0.000001000.00000 80 D34 0.02524 -0.04435 0.000001000.00000 81 D35 -0.12809 0.11351 0.000001000.00000 82 D36 -0.12776 0.10080 0.000001000.00000 83 D37 -0.05776 0.04343 0.000001000.00000 84 D38 0.02717 -0.04133 0.000001000.00000 85 D39 -0.12534 0.08690 0.000001000.00000 86 D40 -0.05893 0.05133 0.000001000.00000 87 D41 0.02600 -0.03343 0.000001000.00000 88 D42 -0.12651 0.09480 0.000001000.00000 RFO step: Lambda0=3.740814881D-06 Lambda=-4.81895977D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01053348 RMS(Int)= 0.00018103 Iteration 2 RMS(Cart)= 0.00016368 RMS(Int)= 0.00010761 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60732 -0.00111 0.00000 -0.00024 -0.00024 2.60708 R2 4.09246 0.00069 0.00000 -0.01761 -0.01760 4.07486 R3 2.02866 0.00003 0.00000 0.00031 0.00031 2.02896 R4 2.02827 0.00032 0.00000 0.00104 0.00104 2.02931 R5 2.60756 0.00072 0.00000 0.00317 0.00316 2.61072 R6 2.03395 0.00005 0.00000 0.00027 0.00027 2.03421 R7 4.06512 0.00075 0.00000 -0.00496 -0.00498 4.06014 R8 2.02835 0.00012 0.00000 0.00054 0.00054 2.02889 R9 2.02707 0.00075 0.00000 0.00237 0.00237 2.02945 R10 2.60757 0.00072 0.00000 0.00316 0.00315 2.61072 R11 2.02707 0.00075 0.00000 0.00237 0.00237 2.02945 R12 2.02836 0.00012 0.00000 0.00054 0.00054 2.02889 R13 2.60731 -0.00111 0.00000 -0.00023 -0.00023 2.60708 R14 2.03395 0.00005 0.00000 0.00027 0.00027 2.03421 R15 2.02827 0.00032 0.00000 0.00104 0.00104 2.02931 R16 2.02866 0.00003 0.00000 0.00031 0.00031 2.02896 A1 1.79278 0.00044 0.00000 0.01338 0.01342 1.80620 A2 2.09198 -0.00011 0.00000 -0.00452 -0.00465 2.08734 A3 2.08239 -0.00033 0.00000 -0.00479 -0.00500 2.07739 A4 1.75905 -0.00014 0.00000 0.00285 0.00286 1.76191 A5 1.57733 0.00059 0.00000 0.01206 0.01207 1.58940 A6 2.00677 0.00002 0.00000 -0.00421 -0.00433 2.00244 A7 2.13419 -0.00148 0.00000 -0.00793 -0.00800 2.12619 A8 2.04850 0.00060 0.00000 0.00020 0.00012 2.04862 A9 2.04849 0.00073 0.00000 0.00100 0.00091 2.04940 A10 1.79813 0.00027 0.00000 0.01061 0.01063 1.80877 A11 2.09396 -0.00029 0.00000 -0.00787 -0.00808 2.08589 A12 2.08083 -0.00047 0.00000 -0.00590 -0.00632 2.07452 A13 1.75600 0.00027 0.00000 0.00648 0.00654 1.76253 A14 1.57182 0.00128 0.00000 0.02538 0.02540 1.59722 A15 2.00756 -0.00007 0.00000 -0.00598 -0.00633 2.00123 A16 1.79812 0.00027 0.00000 0.01062 0.01065 1.80876 A17 1.57185 0.00127 0.00000 0.02537 0.02538 1.59724 A18 1.75601 0.00027 0.00000 0.00646 0.00652 1.76253 A19 2.08082 -0.00047 0.00000 -0.00589 -0.00631 2.07452 A20 2.09396 -0.00029 0.00000 -0.00786 -0.00807 2.08588 A21 2.00757 -0.00007 0.00000 -0.00598 -0.00633 2.00123 A22 2.13420 -0.00148 0.00000 -0.00792 -0.00800 2.12620 A23 2.04848 0.00073 0.00000 0.00100 0.00091 2.04939 A24 2.04851 0.00060 0.00000 0.00019 0.00011 2.04862 A25 1.79276 0.00044 0.00000 0.01340 0.01344 1.80620 A26 1.57734 0.00059 0.00000 0.01205 0.01207 1.58940 A27 1.75904 -0.00014 0.00000 0.00286 0.00287 1.76191 A28 2.08239 -0.00033 0.00000 -0.00479 -0.00500 2.07739 A29 2.09200 -0.00011 0.00000 -0.00452 -0.00465 2.08734 A30 2.00677 0.00002 0.00000 -0.00421 -0.00433 2.00244 D1 1.14189 0.00010 0.00000 -0.02018 -0.02018 1.12171 D2 -1.64963 0.00042 0.00000 0.00142 0.00140 -1.64822 D3 3.07113 0.00018 0.00000 -0.00937 -0.00940 3.06173 D4 0.27960 0.00050 0.00000 0.01223 0.01218 0.29179 D5 -0.56372 -0.00076 0.00000 -0.04102 -0.04097 -0.60468 D6 2.92795 -0.00044 0.00000 -0.01942 -0.01938 2.90856 D7 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D8 -2.09827 0.00013 0.00000 -0.00013 -0.00019 -2.09846 D9 2.16836 0.00000 0.00000 0.00132 0.00130 2.16966 D10 -2.16832 0.00000 0.00000 -0.00137 -0.00135 -2.16967 D11 2.01657 0.00013 0.00000 -0.00147 -0.00152 2.01506 D12 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D13 2.09831 -0.00013 0.00000 0.00007 0.00014 2.09845 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 -2.01653 -0.00013 0.00000 0.00142 0.00147 -2.01507 D16 -1.14459 -0.00002 0.00000 0.02158 0.02159 -1.12300 D17 -3.07469 -0.00040 0.00000 0.00971 0.00980 -3.06489 D18 0.55720 0.00151 0.00000 0.05619 0.05609 0.61328 D19 1.64694 -0.00036 0.00000 -0.00017 -0.00015 1.64678 D20 -0.28316 -0.00074 0.00000 -0.01203 -0.01195 -0.29511 D21 -2.93446 0.00117 0.00000 0.03444 0.03435 -2.90012 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09595 -0.00011 0.00000 0.00213 0.00224 2.09818 D24 -2.17132 0.00011 0.00000 0.00189 0.00198 -2.16934 D25 2.17134 -0.00011 0.00000 -0.00189 -0.00198 2.16935 D26 -2.01591 -0.00022 0.00000 0.00024 0.00026 -2.01565 D27 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.09594 0.00011 0.00000 -0.00213 -0.00223 -2.09817 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.01593 0.00022 0.00000 -0.00024 -0.00025 2.01567 D31 1.14462 0.00002 0.00000 -0.02161 -0.02162 1.12300 D32 -1.64691 0.00036 0.00000 0.00016 0.00015 -1.64677 D33 -0.55719 -0.00151 0.00000 -0.05621 -0.05611 -0.61330 D34 2.93446 -0.00117 0.00000 -0.03444 -0.03434 2.90012 D35 3.07472 0.00040 0.00000 -0.00976 -0.00984 3.06488 D36 0.28319 0.00074 0.00000 0.01201 0.01192 0.29511 D37 -1.14194 -0.00010 0.00000 0.02023 0.02023 -1.12171 D38 0.56366 0.00076 0.00000 0.04108 0.04103 0.60469 D39 -3.07115 -0.00018 0.00000 0.00941 0.00944 -3.06172 D40 1.64958 -0.00042 0.00000 -0.00139 -0.00137 1.64821 D41 -2.92800 0.00044 0.00000 0.01946 0.01942 -2.90858 D42 -0.27963 -0.00050 0.00000 -0.01221 -0.01217 -0.29180 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.035444 0.001800 NO RMS Displacement 0.010576 0.001200 NO Predicted change in Energy=-2.415121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998423 2.793731 1.510879 2 6 0 0.762351 1.456375 1.753918 3 6 0 0.920942 0.498332 0.771249 4 6 0 -0.572343 1.014264 -0.684812 5 6 0 -1.183627 2.128718 -0.143554 6 6 0 -0.500278 3.311540 0.049544 7 1 0 0.793462 3.516354 2.278081 8 1 0 0.131147 1.209106 2.590102 9 1 0 -2.075256 1.971423 0.438702 10 1 0 0.257428 3.596700 -0.655975 11 1 0 -0.988743 4.132111 0.540317 12 1 0 1.783899 3.069292 0.832437 13 1 0 0.659294 -0.521799 0.980022 14 1 0 1.707244 0.620692 0.050072 15 1 0 0.174503 1.150247 -1.444463 16 1 0 -1.118397 0.092396 -0.753338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379608 0.000000 3 C 2.412864 1.381534 0.000000 4 C 3.233398 2.815008 2.148534 0.000000 5 C 2.817930 2.799871 2.815002 1.381534 0.000000 6 C 2.156323 2.817935 3.233398 2.412872 1.379609 7 H 1.073682 2.125847 3.375686 4.111522 3.420341 8 H 2.104264 1.076460 2.106467 3.355283 3.169732 9 H 3.357567 3.169713 3.355263 2.106463 1.076460 10 H 2.426744 3.262440 3.475213 2.712623 2.119949 11 H 2.584971 3.420338 4.111517 3.375692 2.125851 12 H 1.073867 2.119950 2.712615 3.475206 3.262430 13 H 3.374842 2.126666 1.073644 2.578389 3.418190 14 H 2.712653 2.119972 1.073936 2.427234 3.266308 15 H 3.480507 3.266331 2.427250 1.073936 2.119973 16 H 4.111546 3.418184 2.578382 1.073644 2.126664 6 7 8 9 10 6 C 0.000000 7 H 2.584973 0.000000 8 H 3.357583 2.420623 0.000000 9 H 2.104261 3.741614 3.174566 0.000000 10 H 1.073867 2.983701 4.031572 3.046515 0.000000 11 H 1.073682 2.564222 3.741622 2.420621 1.808513 12 H 2.426740 1.808512 3.046518 4.031553 2.196279 13 H 4.111555 4.243776 2.422257 3.739913 4.449721 14 H 3.480491 3.766150 3.046648 4.035197 3.384832 15 H 2.712669 4.454089 4.035227 3.046646 2.571715 16 H 3.374845 4.956631 3.739919 2.422247 3.765968 11 12 13 14 15 11 H 0.000000 12 H 2.983699 0.000000 13 H 4.956636 3.765960 0.000000 14 H 4.454071 2.571695 1.807842 0.000000 15 H 3.766165 3.384843 2.984776 2.205302 0.000000 16 H 4.243778 4.449709 2.557725 2.984762 1.807842 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 1.078163 1.206196 -0.177469 2 6 0 1.399937 0.000396 0.410600 3 6 0 1.074263 -1.206665 -0.177258 4 6 0 -1.074271 -1.206664 -0.177256 5 6 0 -1.399934 0.000401 0.410600 6 6 0 -1.078159 1.206205 -0.177464 7 1 0 1.282119 2.121950 0.344630 8 1 0 1.587295 0.001005 1.470629 9 1 0 -1.587271 0.001010 1.470633 10 1 0 -1.098142 1.285485 -1.248214 11 1 0 -1.282102 2.121959 0.344641 12 1 0 1.098137 1.285472 -1.248220 13 1 0 1.278862 -2.121825 0.345556 14 1 0 1.102637 -1.286219 -1.247868 15 1 0 -1.102665 -1.286226 -1.247865 16 1 0 -1.278863 -2.121818 0.345569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387191 3.7195692 2.3629108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4360756130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602726956 A.U. after 11 cycles Convg = 0.3661D-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 0.000611223 0.000403613 0.000347680 2 6 -0.002305908 0.000931550 -0.000056851 3 6 -0.000820421 -0.000530126 -0.001868074 4 6 0.001554746 -0.001350123 0.000448254 5 6 0.000285595 0.000036959 0.002472958 6 6 -0.000171555 0.000672172 -0.000417435 7 1 0.000094095 0.000232843 0.000064699 8 1 -0.000261223 -0.000006718 -0.000194141 9 1 0.000171432 -0.000156223 0.000227862 10 1 0.000484103 -0.000153062 0.000141644 11 1 0.000019634 0.000258206 -0.000007838 12 1 -0.000168118 0.000071801 -0.000494387 13 1 0.000177078 -0.000315641 0.000014212 14 1 -0.000130728 0.000181790 -0.000548037 15 1 0.000573165 -0.000061396 0.000138361 16 1 -0.000113119 -0.000215645 -0.000268906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472958 RMS 0.000713717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002861192 RMS 0.000477407 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10076 0.00296 0.00596 0.01420 0.02064 Eigenvalues --- 0.02196 0.04135 0.04741 0.05309 0.05329 Eigenvalues --- 0.06179 0.06301 0.06457 0.06655 0.07084 Eigenvalues --- 0.07489 0.07879 0.08223 0.08303 0.08445 Eigenvalues --- 0.08715 0.09803 0.11973 0.14976 0.14990 Eigenvalues --- 0.15950 0.19289 0.33221 0.36024 0.36024 Eigenvalues --- 0.36026 0.36053 0.36054 0.36054 0.36059 Eigenvalues --- 0.36266 0.36364 0.37380 0.39473 0.40274 Eigenvalues --- 0.41617 0.590611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.62710 -0.59789 -0.15107 -0.15103 0.10977 R13 A10 A25 A16 A1 1 0.10976 -0.10887 0.10872 -0.10872 0.10843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04456 0.10977 -0.00145 -0.10076 2 R2 -0.61909 -0.59789 -0.00091 0.00296 3 R3 0.00319 -0.00344 0.00000 0.00596 4 R4 0.00264 0.00158 0.00000 0.01420 5 R5 -0.04466 -0.15103 0.00000 0.02064 6 R6 0.00000 0.00146 0.00039 0.02196 7 R7 0.61646 0.62710 0.00000 0.04135 8 R8 -0.00322 -0.00303 0.00016 0.04741 9 R9 -0.00267 0.00196 0.00002 0.05309 10 R10 -0.04465 -0.15107 -0.00166 0.05329 11 R11 -0.00267 0.00196 -0.00123 0.06179 12 R12 -0.00322 -0.00304 0.00000 0.06301 13 R13 0.04456 0.10976 0.00000 0.06457 14 R14 0.00000 0.00146 0.00000 0.06655 15 R15 0.00264 0.00158 -0.00213 0.07084 16 R16 0.00319 -0.00345 -0.00072 0.07489 17 A1 0.11776 0.10843 0.00000 0.07879 18 A2 -0.02190 -0.01921 0.00059 0.08223 19 A3 -0.03377 -0.02816 0.00000 0.08303 20 A4 -0.00406 -0.02535 0.00132 0.08445 21 A5 0.02109 0.01365 0.00000 0.08715 22 A6 -0.01480 -0.00348 0.00017 0.09803 23 A7 0.00054 -0.00759 0.00075 0.11973 24 A8 0.00260 -0.00890 -0.00023 0.14976 25 A9 -0.00327 0.01742 0.00000 0.14990 26 A10 -0.11758 -0.10887 0.00000 0.15950 27 A11 0.02247 0.03678 0.00000 0.19289 28 A12 0.03473 0.02600 -0.00016 0.33221 29 A13 0.00357 0.00435 0.00000 0.36024 30 A14 -0.02149 -0.04961 0.00000 0.36024 31 A15 0.01515 0.01772 0.00013 0.36026 32 A16 -0.11741 -0.10872 0.00056 0.36053 33 A17 -0.02159 -0.04979 0.00001 0.36054 34 A18 0.00354 0.00439 0.00006 0.36054 35 A19 0.03473 0.02596 0.00038 0.36059 36 A20 0.02247 0.03682 -0.00022 0.36266 37 A21 0.01512 0.01770 0.00000 0.36364 38 A22 0.00052 -0.00756 0.00075 0.37380 39 A23 -0.00326 0.01738 0.00000 0.39473 40 A24 0.00260 -0.00895 -0.00049 0.40274 41 A25 0.11793 0.10872 0.00000 0.41617 42 A26 0.02098 0.01340 0.00189 0.59061 43 A27 -0.00408 -0.02544 0.000001000.00000 44 A28 -0.03378 -0.02821 0.000001000.00000 45 A29 -0.02190 -0.01916 0.000001000.00000 46 A30 -0.01483 -0.00346 0.000001000.00000 47 D1 0.05847 0.05920 0.000001000.00000 48 D2 0.05954 0.05268 0.000001000.00000 49 D3 0.12563 0.09458 0.000001000.00000 50 D4 0.12669 0.08805 0.000001000.00000 51 D5 -0.02606 -0.01274 0.000001000.00000 52 D6 -0.02500 -0.01927 0.000001000.00000 53 D7 -0.00007 -0.00013 0.000001000.00000 54 D8 0.01001 0.00783 0.000001000.00000 55 D9 0.02098 0.01126 0.000001000.00000 56 D10 -0.02107 -0.01139 0.000001000.00000 57 D11 -0.01098 -0.00343 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.01015 -0.00801 0.000001000.00000 60 D14 -0.00006 -0.00005 0.000001000.00000 61 D15 0.01091 0.00338 0.000001000.00000 62 D16 0.05951 0.04973 0.000001000.00000 63 D17 0.12678 0.10305 0.000001000.00000 64 D18 -0.02480 -0.06580 0.000001000.00000 65 D19 0.05963 0.05094 0.000001000.00000 66 D20 0.12690 0.10426 0.000001000.00000 67 D21 -0.02468 -0.06459 0.000001000.00000 68 D22 0.00007 0.00011 0.000001000.00000 69 D23 0.00973 -0.00624 0.000001000.00000 70 D24 0.02076 0.00112 0.000001000.00000 71 D25 -0.02068 -0.00102 0.000001000.00000 72 D26 -0.01102 -0.00737 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 -0.00959 0.00639 0.000001000.00000 75 D29 0.00006 0.00004 0.000001000.00000 76 D30 0.01109 0.00740 0.000001000.00000 77 D31 -0.05986 -0.05023 0.000001000.00000 78 D32 -0.05994 -0.05120 0.000001000.00000 79 D33 0.02448 0.06544 0.000001000.00000 80 D34 0.02439 0.06448 0.000001000.00000 81 D35 -0.12704 -0.10337 0.000001000.00000 82 D36 -0.12712 -0.10433 0.000001000.00000 83 D37 -0.05813 -0.05875 0.000001000.00000 84 D38 0.02638 0.01306 0.000001000.00000 85 D39 -0.12537 -0.09424 0.000001000.00000 86 D40 -0.05923 -0.05246 0.000001000.00000 87 D41 0.02528 0.01934 0.000001000.00000 88 D42 -0.12647 -0.08795 0.000001000.00000 RFO step: Lambda0=2.083038448D-05 Lambda=-4.37066708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02779607 RMS(Int)= 0.00015925 Iteration 2 RMS(Cart)= 0.00013405 RMS(Int)= 0.00010407 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60708 0.00052 0.00000 0.00835 0.00835 2.61543 R2 4.07486 -0.00117 0.00000 -0.18690 -0.18690 3.88796 R3 2.02896 0.00018 0.00000 0.00186 0.00186 2.03082 R4 2.02931 0.00021 0.00000 0.00151 0.00151 2.03083 R5 2.61072 0.00141 0.00000 0.00456 0.00456 2.61528 R6 2.03421 0.00000 0.00000 0.00006 0.00006 2.03428 R7 4.06014 -0.00286 0.00000 -0.14676 -0.14676 3.91338 R8 2.02889 0.00026 0.00000 0.00250 0.00250 2.03139 R9 2.02945 0.00029 0.00000 0.00250 0.00250 2.03195 R10 2.61072 0.00141 0.00000 0.00456 0.00456 2.61528 R11 2.02945 0.00029 0.00000 0.00250 0.00250 2.03195 R12 2.02889 0.00026 0.00000 0.00250 0.00250 2.03139 R13 2.60708 0.00052 0.00000 0.00835 0.00835 2.61543 R14 2.03421 0.00000 0.00000 0.00006 0.00006 2.03428 R15 2.02931 0.00021 0.00000 0.00151 0.00151 2.03083 R16 2.02896 0.00018 0.00000 0.00186 0.00186 2.03082 A1 1.80620 -0.00052 0.00000 0.01554 0.01551 1.82172 A2 2.08734 0.00022 0.00000 -0.00304 -0.00330 2.08404 A3 2.07739 0.00004 0.00000 -0.00730 -0.00757 2.06983 A4 1.76191 0.00002 0.00000 0.00887 0.00888 1.77079 A5 1.58940 0.00009 0.00000 0.01200 0.01206 1.60146 A6 2.00244 -0.00005 0.00000 -0.00842 -0.00864 1.99380 A7 2.12619 0.00047 0.00000 -0.00280 -0.00291 2.12328 A8 2.04862 -0.00006 0.00000 -0.00189 -0.00198 2.04664 A9 2.04940 -0.00025 0.00000 -0.00332 -0.00341 2.04599 A10 1.80877 -0.00027 0.00000 0.00795 0.00794 1.81671 A11 2.08589 0.00011 0.00000 -0.00539 -0.00556 2.08032 A12 2.07452 0.00009 0.00000 -0.00466 -0.00494 2.06957 A13 1.76253 -0.00005 0.00000 0.00868 0.00872 1.77126 A14 1.59722 0.00003 0.00000 0.02129 0.02130 1.61852 A15 2.00123 -0.00006 0.00000 -0.00940 -0.00970 1.99154 A16 1.80876 -0.00026 0.00000 0.00800 0.00798 1.81675 A17 1.59724 0.00003 0.00000 0.02127 0.02128 1.61852 A18 1.76253 -0.00005 0.00000 0.00865 0.00869 1.77122 A19 2.07452 0.00009 0.00000 -0.00466 -0.00494 2.06957 A20 2.08588 0.00011 0.00000 -0.00539 -0.00556 2.08032 A21 2.00123 -0.00006 0.00000 -0.00940 -0.00969 1.99154 A22 2.12620 0.00047 0.00000 -0.00277 -0.00288 2.12332 A23 2.04939 -0.00025 0.00000 -0.00335 -0.00344 2.04596 A24 2.04862 -0.00006 0.00000 -0.00191 -0.00200 2.04662 A25 1.80620 -0.00051 0.00000 0.01557 0.01554 1.82174 A26 1.58940 0.00008 0.00000 0.01198 0.01204 1.60144 A27 1.76191 0.00002 0.00000 0.00889 0.00891 1.77082 A28 2.07739 0.00004 0.00000 -0.00727 -0.00753 2.06986 A29 2.08734 0.00022 0.00000 -0.00307 -0.00333 2.08401 A30 2.00244 -0.00005 0.00000 -0.00843 -0.00865 1.99379 D1 1.12171 0.00049 0.00000 -0.02127 -0.02131 1.10041 D2 -1.64822 0.00007 0.00000 0.00370 0.00367 -1.64456 D3 3.06173 0.00026 0.00000 -0.00077 -0.00084 3.06088 D4 0.29179 -0.00017 0.00000 0.02420 0.02413 0.31592 D5 -0.60468 0.00069 0.00000 -0.04245 -0.04237 -0.64705 D6 2.90856 0.00026 0.00000 -0.01749 -0.01740 2.89117 D7 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D8 -2.09846 0.00002 0.00000 0.00151 0.00147 -2.09700 D9 2.16966 0.00005 0.00000 0.00647 0.00649 2.17615 D10 -2.16967 -0.00005 0.00000 -0.00667 -0.00669 -2.17636 D11 2.01506 -0.00003 0.00000 -0.00507 -0.00513 2.00992 D12 -0.00001 0.00000 0.00000 -0.00011 -0.00011 -0.00011 D13 2.09845 -0.00002 0.00000 -0.00172 -0.00168 2.09677 D14 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00013 D15 -2.01507 0.00003 0.00000 0.00484 0.00490 -2.01016 D16 -1.12300 -0.00062 0.00000 0.02513 0.02513 -1.09786 D17 -3.06489 -0.00043 0.00000 0.01133 0.01139 -3.05350 D18 0.61328 -0.00071 0.00000 0.05368 0.05360 0.66688 D19 1.64678 -0.00015 0.00000 0.00044 0.00046 1.64724 D20 -0.29511 0.00004 0.00000 -0.01336 -0.01329 -0.30839 D21 -2.90012 -0.00025 0.00000 0.02899 0.02892 -2.87120 D22 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D23 2.09818 0.00006 0.00000 0.00280 0.00285 2.10103 D24 -2.16934 0.00000 0.00000 -0.00095 -0.00089 -2.17023 D25 2.16935 0.00000 0.00000 0.00091 0.00085 2.17021 D26 -2.01565 0.00006 0.00000 0.00373 0.00372 -2.01193 D27 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D28 -2.09817 -0.00006 0.00000 -0.00283 -0.00288 -2.10105 D29 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D30 2.01567 -0.00006 0.00000 -0.00376 -0.00375 2.01192 D31 1.12300 0.00062 0.00000 -0.02518 -0.02518 1.09781 D32 -1.64677 0.00015 0.00000 -0.00046 -0.00047 -1.64724 D33 -0.61330 0.00071 0.00000 -0.05373 -0.05365 -0.66695 D34 2.90012 0.00025 0.00000 -0.02901 -0.02894 2.87118 D35 3.06488 0.00043 0.00000 -0.01139 -0.01145 3.05342 D36 0.29511 -0.00004 0.00000 0.01333 0.01326 0.30837 D37 -1.12171 -0.00049 0.00000 0.02143 0.02147 -1.10024 D38 0.60469 -0.00069 0.00000 0.04262 0.04254 0.64723 D39 -3.06172 -0.00026 0.00000 0.00090 0.00097 -3.06074 D40 1.64821 -0.00007 0.00000 -0.00357 -0.00354 1.64467 D41 -2.90858 -0.00026 0.00000 0.01762 0.01753 -2.89105 D42 -0.29180 0.00017 0.00000 -0.02410 -0.02404 -0.31583 Item Value Threshold Converged? Maximum Force 0.002861 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.068209 0.001800 NO RMS Displacement 0.027794 0.001200 NO Predicted change in Energy=-2.253370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962328 2.807374 1.479764 2 6 0 0.746103 1.463917 1.732557 3 6 0 0.893695 0.506033 0.744639 4 6 0 -0.545590 1.003336 -0.658805 5 6 0 -1.161543 2.123026 -0.127571 6 6 0 -0.467681 3.301450 0.085510 7 1 0 0.765324 3.528041 2.252249 8 1 0 0.117657 1.214672 2.570273 9 1 0 -2.055216 1.965371 0.451507 10 1 0 0.281256 3.593513 -0.627723 11 1 0 -0.961562 4.124583 0.568662 12 1 0 1.757050 3.083492 0.811122 13 1 0 0.637116 -0.515026 0.961806 14 1 0 1.695687 0.616347 0.036952 15 1 0 0.185097 1.138296 -1.436022 16 1 0 -1.099671 0.085060 -0.731739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384028 0.000000 3 C 2.416876 1.383946 0.000000 4 C 3.178340 2.756668 2.070870 0.000000 5 C 2.750034 2.744743 2.756704 1.383949 0.000000 6 C 2.057421 2.750012 3.178388 2.416900 1.384027 7 H 1.074665 2.128628 3.379630 4.070241 3.369039 8 H 2.106983 1.076492 2.106500 3.303257 3.120869 9 H 3.297250 3.120887 3.303282 2.106484 1.076493 10 H 2.350187 3.212816 3.433802 2.719128 2.119942 11 H 2.503298 3.368964 4.070240 3.379629 2.128606 12 H 1.074666 2.119925 2.719025 3.433640 3.212760 13 H 3.378221 2.126534 1.074967 2.516068 3.373609 14 H 2.723990 2.120180 1.075260 2.378479 3.234334 15 H 3.448437 3.234293 2.378477 1.075260 2.120183 16 H 4.068608 3.373556 2.516032 1.074968 2.126535 6 7 8 9 10 6 C 0.000000 7 H 2.503278 0.000000 8 H 3.297167 2.423280 0.000000 9 H 2.106972 3.693245 3.126356 0.000000 10 H 1.074667 2.921104 3.989089 3.045437 0.000000 11 H 1.074664 2.484444 3.693067 2.423221 1.804985 12 H 2.350201 1.804991 3.045441 3.989097 2.123291 13 H 4.068656 4.245947 2.418441 3.696137 4.419653 14 H 3.448521 3.775060 3.043993 4.007618 3.362429 15 H 2.724044 4.432932 4.007591 3.043982 2.586636 16 H 3.378235 4.923058 3.696106 2.418409 3.771872 11 12 13 14 15 11 H 0.000000 12 H 2.921217 0.000000 13 H 4.923038 3.771775 0.000000 14 H 4.432991 2.586486 1.804420 0.000000 15 H 3.775116 3.362213 2.947435 2.173468 0.000000 16 H 4.245923 4.419487 2.498926 2.947402 1.804425 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 1.028527 1.208396 -0.175572 2 6 0 1.372354 0.000865 0.406823 3 6 0 1.035634 -1.208469 -0.175790 4 6 0 -1.035236 -1.208777 -0.175836 5 6 0 -1.372389 0.000439 0.406775 6 6 0 -1.028894 1.208114 -0.175517 7 1 0 1.241914 2.124565 0.344048 8 1 0 1.563132 0.000957 1.466276 9 1 0 -1.563224 0.000421 1.466219 10 1 0 -1.061861 1.290544 -1.246511 11 1 0 -1.242530 2.124160 0.344217 12 1 0 1.061430 1.290700 -1.246577 13 1 0 1.249808 -2.121371 0.349848 14 1 0 1.086972 -1.295659 -1.246278 15 1 0 -1.086497 -1.295975 -1.246329 16 1 0 -1.249118 -2.121754 0.349789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310807 3.9269580 2.4394183 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5440080705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601778998 A.U. after 11 cycles Convg = 0.6220D-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 0.003897401 -0.001032716 0.002296755 2 6 0.002357027 -0.001922000 0.003495270 3 6 0.004505220 -0.000668768 0.003628669 4 6 -0.003488377 0.002094134 -0.004170853 5 6 -0.003856604 0.000214624 -0.002553731 6 6 -0.002374688 0.001138892 -0.003825128 7 1 0.000439941 -0.000636382 0.000396371 8 1 -0.000797506 0.000242631 -0.000360713 9 1 0.000394484 -0.000168637 0.000802426 10 1 -0.001195918 0.000112572 -0.001033381 11 1 -0.000570902 -0.000285034 -0.000590342 12 1 0.000972345 -0.000634842 0.001080999 13 1 0.000253906 0.000381066 0.000327509 14 1 -0.000643299 0.000477248 -0.000151660 15 1 0.000281041 0.000157147 0.000749472 16 1 -0.000174071 0.000530066 -0.000091663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505220 RMS 0.001848575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008677945 RMS 0.001365454 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10088 0.00611 0.00886 0.01395 0.02082 Eigenvalues --- 0.02230 0.04194 0.04666 0.05357 0.05444 Eigenvalues --- 0.06199 0.06498 0.06637 0.06781 0.07269 Eigenvalues --- 0.07879 0.07882 0.08241 0.08310 0.08720 Eigenvalues --- 0.09479 0.09926 0.12138 0.14851 0.14876 Eigenvalues --- 0.16176 0.19436 0.33317 0.36024 0.36024 Eigenvalues --- 0.36027 0.36054 0.36054 0.36056 0.36066 Eigenvalues --- 0.36266 0.36364 0.37384 0.39263 0.40286 Eigenvalues --- 0.41553 0.590191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.63309 -0.59283 -0.15121 -0.15117 0.10969 R13 A25 A10 A16 A1 1 0.10968 0.10841 -0.10834 -0.10820 0.10812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04437 0.10969 -0.00022 -0.10088 2 R2 -0.61581 -0.59283 0.00001 0.00611 3 R3 0.00322 -0.00351 0.00249 0.00886 4 R4 0.00268 0.00154 -0.00001 0.01395 5 R5 -0.04430 -0.15117 0.00000 0.02082 6 R6 0.00000 0.00148 -0.00069 0.02230 7 R7 0.62006 0.63309 0.00000 0.04194 8 R8 -0.00319 -0.00314 0.00039 0.04666 9 R9 -0.00264 0.00188 0.00000 0.05357 10 R10 -0.04430 -0.15121 0.00119 0.05444 11 R11 -0.00264 0.00188 0.00000 0.06199 12 R12 -0.00319 -0.00314 0.00000 0.06498 13 R13 0.04438 0.10968 -0.00219 0.06637 14 R14 0.00000 0.00149 0.00000 0.06781 15 R15 0.00268 0.00155 -0.00121 0.07269 16 R16 0.00322 -0.00352 0.00376 0.07879 17 A1 0.11723 0.10812 0.00014 0.07882 18 A2 -0.02408 -0.02083 -0.00028 0.08241 19 A3 -0.03640 -0.02964 0.00000 0.08310 20 A4 -0.00346 -0.02509 0.00000 0.08720 21 A5 0.02202 0.01379 0.01008 0.09479 22 A6 -0.01597 -0.00435 0.00004 0.09926 23 A7 -0.00076 -0.00773 -0.00231 0.12138 24 A8 0.00429 -0.00920 -0.00010 0.14851 25 A9 -0.00331 0.01797 0.00000 0.14876 26 A10 -0.11792 -0.10834 0.00000 0.16176 27 A11 0.02387 0.03871 0.00000 0.19436 28 A12 0.03787 0.02853 -0.00364 0.33317 29 A13 0.00341 0.00344 0.00000 0.36024 30 A14 -0.02153 -0.04994 0.00000 0.36024 31 A15 0.01644 0.01977 -0.00020 0.36027 32 A16 -0.11775 -0.10820 -0.00002 0.36054 33 A17 -0.02163 -0.05011 -0.00001 0.36054 34 A18 0.00338 0.00348 -0.00024 0.36056 35 A19 0.03786 0.02848 -0.00081 0.36066 36 A20 0.02388 0.03876 -0.00003 0.36266 37 A21 0.01641 0.01975 0.00000 0.36364 38 A22 -0.00079 -0.00772 0.00154 0.37384 39 A23 -0.00330 0.01793 0.00000 0.39263 40 A24 0.00431 -0.00925 0.00124 0.40286 41 A25 0.11740 0.10841 0.00001 0.41553 42 A26 0.02191 0.01353 -0.00323 0.59019 43 A27 -0.00348 -0.02517 0.000001000.00000 44 A28 -0.03641 -0.02969 0.000001000.00000 45 A29 -0.02407 -0.02078 0.000001000.00000 46 A30 -0.01600 -0.00434 0.000001000.00000 47 D1 0.05970 0.05875 0.000001000.00000 48 D2 0.05977 0.05177 0.000001000.00000 49 D3 0.12689 0.09392 0.000001000.00000 50 D4 0.12696 0.08694 0.000001000.00000 51 D5 -0.02384 -0.01192 0.000001000.00000 52 D6 -0.02377 -0.01889 0.000001000.00000 53 D7 -0.00008 -0.00013 0.000001000.00000 54 D8 0.00958 0.00677 0.000001000.00000 55 D9 0.02126 0.01126 0.000001000.00000 56 D10 -0.02135 -0.01139 0.000001000.00000 57 D11 -0.01169 -0.00448 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.00972 -0.00696 0.000001000.00000 60 D14 -0.00006 -0.00005 0.000001000.00000 61 D15 0.01162 0.00443 0.000001000.00000 62 D16 0.05724 0.04894 0.000001000.00000 63 D17 0.12419 0.10173 0.000001000.00000 64 D18 -0.02602 -0.06587 0.000001000.00000 65 D19 0.05882 0.05006 0.000001000.00000 66 D20 0.12577 0.10285 0.000001000.00000 67 D21 -0.02445 -0.06475 0.000001000.00000 68 D22 0.00008 0.00012 0.000001000.00000 69 D23 0.00911 -0.00785 0.000001000.00000 70 D24 0.02119 0.00065 0.000001000.00000 71 D25 -0.02110 -0.00054 0.000001000.00000 72 D26 -0.01207 -0.00851 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 -0.00896 0.00801 0.000001000.00000 75 D29 0.00006 0.00004 0.000001000.00000 76 D30 0.01215 0.00854 0.000001000.00000 77 D31 -0.05758 -0.04943 0.000001000.00000 78 D32 -0.05913 -0.05031 0.000001000.00000 79 D33 0.02571 0.06553 0.000001000.00000 80 D34 0.02417 0.06465 0.000001000.00000 81 D35 -0.12444 -0.10204 0.000001000.00000 82 D36 -0.12599 -0.10292 0.000001000.00000 83 D37 -0.05935 -0.05829 0.000001000.00000 84 D38 0.02416 0.01223 0.000001000.00000 85 D39 -0.12663 -0.09358 0.000001000.00000 86 D40 -0.05945 -0.05155 0.000001000.00000 87 D41 0.02406 0.01897 0.000001000.00000 88 D42 -0.12673 -0.08684 0.000001000.00000 RFO step: Lambda0=4.840603690D-07 Lambda=-2.04561850D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02251160 RMS(Int)= 0.00020637 Iteration 2 RMS(Cart)= 0.00021774 RMS(Int)= 0.00013079 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61543 0.00006 0.00000 -0.00593 -0.00593 2.60950 R2 3.88796 0.00868 0.00000 0.15540 0.15540 4.04336 R3 2.03082 -0.00022 0.00000 -0.00148 -0.00148 2.02934 R4 2.03083 -0.00012 0.00000 -0.00118 -0.00118 2.02965 R5 2.61528 -0.00067 0.00000 -0.00479 -0.00479 2.61049 R6 2.03428 0.00013 0.00000 -0.00019 -0.00019 2.03409 R7 3.91338 0.00713 0.00000 0.13146 0.13146 4.04484 R8 2.03139 -0.00036 0.00000 -0.00190 -0.00190 2.02949 R9 2.03195 -0.00033 0.00000 -0.00196 -0.00196 2.02999 R10 2.61528 -0.00067 0.00000 -0.00479 -0.00480 2.61049 R11 2.03195 -0.00033 0.00000 -0.00196 -0.00196 2.02999 R12 2.03139 -0.00036 0.00000 -0.00190 -0.00190 2.02949 R13 2.61543 0.00006 0.00000 -0.00593 -0.00593 2.60950 R14 2.03428 0.00013 0.00000 -0.00019 -0.00019 2.03409 R15 2.03083 -0.00012 0.00000 -0.00118 -0.00118 2.02965 R16 2.03082 -0.00022 0.00000 -0.00148 -0.00148 2.02934 A1 1.82172 0.00068 0.00000 -0.01780 -0.01785 1.80386 A2 2.08404 -0.00050 0.00000 0.00490 0.00463 2.08868 A3 2.06983 -0.00053 0.00000 0.00674 0.00645 2.07628 A4 1.77079 0.00028 0.00000 -0.00789 -0.00785 1.76295 A5 1.60146 0.00069 0.00000 -0.01133 -0.01127 1.59019 A6 1.99380 0.00015 0.00000 0.00889 0.00868 2.00248 A7 2.12328 -0.00269 0.00000 0.00382 0.00367 2.12695 A8 2.04664 0.00123 0.00000 0.00246 0.00235 2.04899 A9 2.04599 0.00114 0.00000 0.00345 0.00334 2.04933 A10 1.81671 0.00106 0.00000 -0.01318 -0.01323 1.80348 A11 2.08032 -0.00036 0.00000 0.00782 0.00758 2.08790 A12 2.06957 -0.00007 0.00000 0.00622 0.00578 2.07536 A13 1.77126 -0.00022 0.00000 -0.00792 -0.00783 1.76343 A14 1.61852 -0.00065 0.00000 -0.02329 -0.02326 1.59526 A15 1.99154 0.00030 0.00000 0.01048 0.01012 2.00165 A16 1.81675 0.00106 0.00000 -0.01321 -0.01326 1.80349 A17 1.61852 -0.00065 0.00000 -0.02329 -0.02325 1.59527 A18 1.77122 -0.00021 0.00000 -0.00788 -0.00779 1.76343 A19 2.06957 -0.00007 0.00000 0.00622 0.00578 2.07536 A20 2.08032 -0.00036 0.00000 0.00782 0.00758 2.08790 A21 1.99154 0.00030 0.00000 0.01047 0.01011 2.00166 A22 2.12332 -0.00269 0.00000 0.00380 0.00364 2.12696 A23 2.04596 0.00114 0.00000 0.00348 0.00337 2.04933 A24 2.04662 0.00123 0.00000 0.00248 0.00237 2.04899 A25 1.82174 0.00068 0.00000 -0.01782 -0.01787 1.80386 A26 1.60144 0.00069 0.00000 -0.01131 -0.01125 1.59019 A27 1.77082 0.00028 0.00000 -0.00792 -0.00787 1.76294 A28 2.06986 -0.00053 0.00000 0.00671 0.00642 2.07628 A29 2.08401 -0.00050 0.00000 0.00493 0.00466 2.08867 A30 1.99379 0.00015 0.00000 0.00890 0.00869 2.00248 D1 1.10041 -0.00034 0.00000 0.02969 0.02964 1.13005 D2 -1.64456 0.00026 0.00000 0.00149 0.00146 -1.64309 D3 3.06088 0.00024 0.00000 0.00955 0.00946 3.07034 D4 0.31592 0.00085 0.00000 -0.01865 -0.01872 0.29720 D5 -0.64705 -0.00139 0.00000 0.05147 0.05154 -0.59551 D6 2.89117 -0.00078 0.00000 0.02327 0.02336 2.91453 D7 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D8 -2.09700 0.00021 0.00000 -0.00010 -0.00015 -2.09715 D9 2.17615 -0.00014 0.00000 -0.00554 -0.00551 2.17064 D10 -2.17636 0.00014 0.00000 0.00575 0.00572 -2.17064 D11 2.00992 0.00035 0.00000 0.00555 0.00547 2.01539 D12 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D13 2.09677 -0.00021 0.00000 0.00032 0.00037 2.09714 D14 -0.00013 0.00000 0.00000 0.00012 0.00012 0.00000 D15 -2.01016 -0.00035 0.00000 -0.00531 -0.00524 -2.01540 D16 -1.09786 0.00016 0.00000 -0.03202 -0.03200 -1.12987 D17 -3.05350 -0.00014 0.00000 -0.01673 -0.01663 -3.07013 D18 0.66688 0.00001 0.00000 -0.06557 -0.06567 0.60121 D19 1.64724 -0.00042 0.00000 -0.00405 -0.00403 1.64321 D20 -0.30839 -0.00072 0.00000 0.01124 0.01134 -0.29705 D21 -2.87120 -0.00058 0.00000 -0.03760 -0.03770 -2.90890 D22 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D23 2.10103 -0.00007 0.00000 -0.00354 -0.00343 2.09760 D24 -2.17023 0.00005 0.00000 0.00033 0.00040 -2.16983 D25 2.17021 -0.00005 0.00000 -0.00028 -0.00035 2.16985 D26 -2.01193 -0.00012 0.00000 -0.00385 -0.00381 -2.01575 D27 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D28 -2.10105 0.00006 0.00000 0.00358 0.00348 -2.09758 D29 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D30 2.01192 0.00012 0.00000 0.00389 0.00385 2.01577 D31 1.09781 -0.00016 0.00000 0.03205 0.03203 1.12985 D32 -1.64724 0.00042 0.00000 0.00404 0.00403 -1.64321 D33 -0.66695 0.00000 0.00000 0.06561 0.06572 -0.60123 D34 2.87118 0.00058 0.00000 0.03760 0.03771 2.90889 D35 3.05342 0.00014 0.00000 0.01679 0.01669 3.07011 D36 0.30837 0.00072 0.00000 -0.01122 -0.01132 0.29704 D37 -1.10024 0.00034 0.00000 -0.02985 -0.02980 -1.13004 D38 0.64723 0.00139 0.00000 -0.05163 -0.05170 0.59552 D39 -3.06074 -0.00024 0.00000 -0.00968 -0.00959 -3.07033 D40 1.64467 -0.00026 0.00000 -0.00161 -0.00158 1.64309 D41 -2.89105 0.00078 0.00000 -0.02340 -0.02349 -2.91453 D42 -0.31583 -0.00085 0.00000 0.01856 0.01863 -0.29720 Item Value Threshold Converged? Maximum Force 0.008678 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.057467 0.001800 NO RMS Displacement 0.022517 0.001200 NO Predicted change in Energy=-1.092140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992738 2.796629 1.505441 2 6 0 0.752881 1.458519 1.747900 3 6 0 0.918247 0.498766 0.768195 4 6 0 -0.569418 1.012752 -0.682370 5 6 0 -1.177569 2.125498 -0.134424 6 6 0 -0.494378 3.310434 0.055400 7 1 0 0.790118 3.520518 2.272352 8 1 0 0.116971 1.212240 2.580720 9 1 0 -2.065863 1.966420 0.452306 10 1 0 0.262918 3.593186 -0.651797 11 1 0 -0.982067 4.132814 0.544351 12 1 0 1.778980 3.069376 0.826468 13 1 0 0.658559 -0.522378 0.976086 14 1 0 1.703524 0.623877 0.045945 15 1 0 0.179323 1.150475 -1.440248 16 1 0 -1.114915 0.090356 -0.753142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380890 0.000000 3 C 2.414386 1.381411 0.000000 4 C 3.226309 2.802392 2.140436 0.000000 5 C 2.801750 2.777525 2.802396 1.381411 0.000000 6 C 2.139656 2.801750 3.226308 2.414390 1.380890 7 H 1.073882 2.127975 3.377854 4.107020 3.407410 8 H 2.105584 1.076394 2.106261 3.340461 3.143546 9 H 3.339668 3.143540 3.340465 2.106257 1.076394 10 H 2.412636 3.248910 3.467170 2.711523 2.120562 11 H 2.570785 3.407408 4.107019 3.377856 2.127974 12 H 1.074045 2.120561 2.711512 3.467170 3.248907 13 H 3.377529 2.128038 1.073960 2.571970 3.408202 14 H 2.712232 2.120614 1.074225 2.418250 3.253936 15 H 3.471102 3.253944 2.418254 1.074225 2.120614 16 H 4.106984 3.408188 2.571966 1.073960 2.128037 6 7 8 9 10 6 C 0.000000 7 H 2.570787 0.000000 8 H 3.339672 2.424122 0.000000 9 H 2.105582 3.726180 3.140652 0.000000 10 H 1.074045 2.972182 4.017384 3.047725 0.000000 11 H 1.073882 2.549811 3.726182 2.424118 1.808855 12 H 2.412636 1.808855 3.047726 4.017378 2.181304 13 H 4.106991 4.247661 2.424266 3.727054 4.443467 14 H 3.471088 3.765864 3.047689 4.021919 3.373275 15 H 2.712243 4.446749 4.021926 3.047686 2.568167 16 H 3.377531 4.954673 3.727036 2.424258 3.765437 11 12 13 14 15 11 H 0.000000 12 H 2.972183 0.000000 13 H 4.954680 3.765425 0.000000 14 H 4.446735 2.568147 1.808595 0.000000 15 H 3.765874 3.373290 2.977713 2.193004 0.000000 16 H 4.247659 4.443462 2.551643 2.977714 1.808596 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 1.069825 1.207076 -0.178010 2 6 0 1.388761 0.000257 0.412521 3 6 0 1.070223 -1.207310 -0.177912 4 6 0 -1.070214 -1.207319 -0.177906 5 6 0 -1.388764 0.000251 0.412515 6 6 0 -1.069831 1.207071 -0.178013 7 1 0 1.274900 2.124013 0.341984 8 1 0 1.570326 0.000623 1.473491 9 1 0 -1.570327 0.000618 1.473486 10 1 0 -1.090655 1.283548 -1.249129 11 1 0 -1.274911 2.124005 0.341983 12 1 0 1.090650 1.283549 -1.249126 13 1 0 1.275833 -2.123648 0.343087 14 1 0 1.096501 -1.284591 -1.249031 15 1 0 -1.096502 -1.284612 -1.249024 16 1 0 -1.275809 -2.123653 0.343106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5317465 3.7621708 2.3796413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8440602616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602792298 A.U. after 11 cycles Convg = 0.5910D-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 -0.000032423 -0.000039258 -0.000223235 2 6 0.000390576 -0.000258240 0.000868533 3 6 -0.000206084 0.000202966 -0.000392312 4 6 0.000430419 -0.000016079 0.000227404 5 6 -0.000891993 0.000183013 -0.000379491 6 6 0.000196647 -0.000118009 -0.000001220 7 1 0.000132438 -0.000059258 0.000083919 8 1 -0.000198702 0.000022905 -0.000123717 9 1 0.000117520 -0.000086008 0.000184533 10 1 -0.000218514 0.000061803 -0.000308413 11 1 -0.000094509 0.000019320 -0.000137277 12 1 0.000303874 -0.000118551 0.000200879 13 1 0.000108079 0.000027428 0.000074160 14 1 -0.000001342 0.000050706 -0.000004208 15 1 0.000021223 0.000042577 0.000017832 16 1 -0.000057209 0.000084683 -0.000087386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891993 RMS 0.000251164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000687794 RMS 0.000157609 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09387 0.00601 0.01426 0.01427 0.01654 Eigenvalues --- 0.02062 0.04120 0.04758 0.05118 0.05310 Eigenvalues --- 0.06301 0.06458 0.06642 0.06670 0.06954 Eigenvalues --- 0.07873 0.07988 0.08190 0.08290 0.08711 Eigenvalues --- 0.09773 0.10698 0.12019 0.14990 0.15006 Eigenvalues --- 0.15903 0.19277 0.33420 0.36024 0.36024 Eigenvalues --- 0.36029 0.36054 0.36054 0.36054 0.36065 Eigenvalues --- 0.36262 0.36364 0.37350 0.39417 0.40316 Eigenvalues --- 0.41587 0.594391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 A25 1 0.62858 -0.58898 -0.14880 -0.14876 0.11411 A1 R13 R1 D35 D17 1 0.11380 0.11331 0.11331 -0.11146 0.11116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04468 0.11331 -0.00037 -0.09387 2 R2 -0.61772 -0.58898 0.00000 0.00601 3 R3 0.00321 -0.00317 0.00019 0.01426 4 R4 0.00266 0.00255 -0.00031 0.01427 5 R5 -0.04469 -0.14876 -0.00005 0.01654 6 R6 0.00000 0.00163 0.00000 0.02062 7 R7 0.61779 0.62858 0.00000 0.04120 8 R8 -0.00320 -0.00325 0.00013 0.04758 9 R9 -0.00266 0.00189 0.00014 0.05118 10 R10 -0.04469 -0.14880 0.00000 0.05310 11 R11 -0.00266 0.00189 0.00000 0.06301 12 R12 -0.00321 -0.00326 0.00000 0.06458 13 R13 0.04469 0.11331 0.00000 0.06642 14 R14 0.00000 0.00163 0.00027 0.06670 15 R15 0.00266 0.00256 -0.00015 0.06954 16 R16 0.00321 -0.00317 0.00000 0.07873 17 A1 0.11747 0.11380 0.00009 0.07988 18 A2 -0.02201 -0.02170 0.00015 0.08190 19 A3 -0.03363 -0.03197 0.00000 0.08290 20 A4 -0.00396 -0.02355 0.00000 0.08711 21 A5 0.02140 0.02298 0.00005 0.09773 22 A6 -0.01480 -0.00538 0.00075 0.10698 23 A7 -0.00002 -0.01604 0.00012 0.12019 24 A8 0.00280 -0.00444 -0.00011 0.14990 25 A9 -0.00277 0.01937 0.00000 0.15006 26 A10 -0.11766 -0.10202 0.00000 0.15903 27 A11 0.02213 0.03605 0.00000 0.19277 28 A12 0.03413 0.02566 -0.00073 0.33420 29 A13 0.00389 0.00085 0.00000 0.36024 30 A14 -0.02134 -0.05498 0.00000 0.36024 31 A15 0.01498 0.01855 -0.00005 0.36029 32 A16 -0.11749 -0.10188 0.00001 0.36054 33 A17 -0.02145 -0.05516 0.00000 0.36054 34 A18 0.00386 0.00090 0.00001 0.36054 35 A19 0.03413 0.02564 -0.00004 0.36065 36 A20 0.02213 0.03608 -0.00010 0.36262 37 A21 0.01496 0.01852 0.00000 0.36364 38 A22 -0.00003 -0.01603 0.00044 0.37350 39 A23 -0.00277 0.01934 0.00000 0.39417 40 A24 0.00280 -0.00450 0.00018 0.40316 41 A25 0.11765 0.11411 0.00000 0.41587 42 A26 0.02129 0.02271 -0.00062 0.59439 43 A27 -0.00399 -0.02363 0.000001000.00000 44 A28 -0.03363 -0.03202 0.000001000.00000 45 A29 -0.02200 -0.02166 0.000001000.00000 46 A30 -0.01482 -0.00536 0.000001000.00000 47 D1 0.05931 0.05080 0.000001000.00000 48 D2 0.05983 0.05002 0.000001000.00000 49 D3 0.12649 0.09116 0.000001000.00000 50 D4 0.12701 0.09039 0.000001000.00000 51 D5 -0.02530 -0.03403 0.000001000.00000 52 D6 -0.02478 -0.03481 0.000001000.00000 53 D7 -0.00007 -0.00014 0.000001000.00000 54 D8 0.00996 0.00838 0.000001000.00000 55 D9 0.02083 0.01146 0.000001000.00000 56 D10 -0.02091 -0.01162 0.000001000.00000 57 D11 -0.01088 -0.00310 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.01010 -0.00859 0.000001000.00000 60 D14 -0.00006 -0.00007 0.000001000.00000 61 D15 0.01080 0.00302 0.000001000.00000 62 D16 0.05889 0.05773 0.000001000.00000 63 D17 0.12612 0.11116 0.000001000.00000 64 D18 -0.02557 -0.06016 0.000001000.00000 65 D19 0.05949 0.05374 0.000001000.00000 66 D20 0.12671 0.10717 0.000001000.00000 67 D21 -0.02498 -0.06415 0.000001000.00000 68 D22 0.00007 0.00008 0.000001000.00000 69 D23 0.00989 -0.00606 0.000001000.00000 70 D24 0.02082 0.00049 0.000001000.00000 71 D25 -0.02073 -0.00043 0.000001000.00000 72 D26 -0.01091 -0.00657 0.000001000.00000 73 D27 0.00001 -0.00003 0.000001000.00000 74 D28 -0.00976 0.00618 0.000001000.00000 75 D29 0.00006 0.00003 0.000001000.00000 76 D30 0.01099 0.00658 0.000001000.00000 77 D31 -0.05924 -0.05821 0.000001000.00000 78 D32 -0.05980 -0.05398 0.000001000.00000 79 D33 0.02525 0.05983 0.000001000.00000 80 D34 0.02469 0.06406 0.000001000.00000 81 D35 -0.12637 -0.11146 0.000001000.00000 82 D36 -0.12693 -0.10723 0.000001000.00000 83 D37 -0.05896 -0.05034 0.000001000.00000 84 D38 0.02562 0.03434 0.000001000.00000 85 D39 -0.12623 -0.09083 0.000001000.00000 86 D40 -0.05952 -0.04980 0.000001000.00000 87 D41 0.02506 0.03489 0.000001000.00000 88 D42 -0.12679 -0.09028 0.000001000.00000 RFO step: Lambda0=1.466349442D-06 Lambda=-2.04753330D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244074 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60950 0.00001 0.00000 0.00089 0.00089 2.61039 R2 4.04336 0.00069 0.00000 -0.00214 -0.00214 4.04122 R3 2.02934 -0.00001 0.00000 0.00003 0.00003 2.02937 R4 2.02965 0.00007 0.00000 0.00018 0.00018 2.02983 R5 2.61049 0.00003 0.00000 -0.00019 -0.00019 2.61029 R6 2.03409 0.00002 0.00000 -0.00002 -0.00002 2.03407 R7 4.04484 0.00003 0.00000 0.00051 0.00051 4.04535 R8 2.02949 -0.00004 0.00000 -0.00004 -0.00004 2.02945 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.61049 0.00003 0.00000 -0.00019 -0.00019 2.61029 R11 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R12 2.02949 -0.00004 0.00000 -0.00004 -0.00004 2.02945 R13 2.60950 0.00001 0.00000 0.00089 0.00089 2.61039 R14 2.03409 0.00002 0.00000 -0.00002 -0.00002 2.03407 R15 2.02965 0.00007 0.00000 0.00018 0.00018 2.02983 R16 2.02934 0.00000 0.00000 0.00003 0.00003 2.02937 A1 1.80386 0.00008 0.00000 0.00101 0.00101 1.80488 A2 2.08868 -0.00004 0.00000 -0.00065 -0.00066 2.08802 A3 2.07628 -0.00013 0.00000 -0.00202 -0.00203 2.07424 A4 1.76295 0.00004 0.00000 0.00178 0.00178 1.76472 A5 1.59019 0.00023 0.00000 0.00475 0.00475 1.59494 A6 2.00248 0.00000 0.00000 -0.00109 -0.00111 2.00137 A7 2.12695 -0.00058 0.00000 -0.00253 -0.00254 2.12441 A8 2.04899 0.00031 0.00000 0.00029 0.00027 2.04927 A9 2.04933 0.00021 0.00000 -0.00018 -0.00019 2.04914 A10 1.80348 0.00021 0.00000 0.00059 0.00059 1.80408 A11 2.08790 -0.00006 0.00000 -0.00011 -0.00011 2.08779 A12 2.07536 -0.00004 0.00000 -0.00023 -0.00023 2.07513 A13 1.76343 -0.00006 0.00000 0.00033 0.00033 1.76377 A14 1.59526 -0.00002 0.00000 -0.00022 -0.00022 1.59505 A15 2.00165 0.00003 0.00000 -0.00004 -0.00004 2.00161 A16 1.80349 0.00021 0.00000 0.00059 0.00059 1.80408 A17 1.59527 -0.00002 0.00000 -0.00022 -0.00022 1.59504 A18 1.76343 -0.00006 0.00000 0.00034 0.00034 1.76376 A19 2.07536 -0.00004 0.00000 -0.00022 -0.00022 2.07514 A20 2.08790 -0.00006 0.00000 -0.00011 -0.00011 2.08779 A21 2.00166 0.00003 0.00000 -0.00005 -0.00005 2.00161 A22 2.12696 -0.00058 0.00000 -0.00253 -0.00254 2.12442 A23 2.04933 0.00021 0.00000 -0.00018 -0.00019 2.04914 A24 2.04899 0.00031 0.00000 0.00029 0.00028 2.04926 A25 1.80386 0.00008 0.00000 0.00102 0.00102 1.80488 A26 1.59019 0.00023 0.00000 0.00474 0.00475 1.59493 A27 1.76294 0.00004 0.00000 0.00178 0.00178 1.76473 A28 2.07628 -0.00013 0.00000 -0.00202 -0.00203 2.07425 A29 2.08867 -0.00004 0.00000 -0.00065 -0.00066 2.08801 A30 2.00248 0.00000 0.00000 -0.00109 -0.00111 2.00137 D1 1.13005 -0.00001 0.00000 -0.00017 -0.00017 1.12989 D2 -1.64309 0.00010 0.00000 0.00726 0.00726 -1.63583 D3 3.07034 0.00008 0.00000 0.00245 0.00245 3.07280 D4 0.29720 0.00019 0.00000 0.00988 0.00988 0.30708 D5 -0.59551 -0.00028 0.00000 -0.00575 -0.00575 -0.60126 D6 2.91453 -0.00017 0.00000 0.00168 0.00168 2.91621 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 -2.09715 0.00006 0.00000 0.00057 0.00056 -2.09658 D9 2.17064 0.00000 0.00000 0.00042 0.00042 2.17106 D10 -2.17064 0.00000 0.00000 -0.00045 -0.00045 -2.17109 D11 2.01539 0.00006 0.00000 0.00013 0.00013 2.01553 D12 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D13 2.09714 -0.00006 0.00000 -0.00060 -0.00060 2.09654 D14 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D15 -2.01540 -0.00006 0.00000 -0.00017 -0.00017 -2.01557 D16 -1.12987 -0.00005 0.00000 0.00039 0.00039 -1.12947 D17 -3.07013 -0.00010 0.00000 -0.00039 -0.00039 -3.07051 D18 0.60121 0.00004 0.00000 0.00041 0.00041 0.60162 D19 1.64321 -0.00015 0.00000 -0.00695 -0.00694 1.63627 D20 -0.29705 -0.00019 0.00000 -0.00772 -0.00772 -0.30477 D21 -2.90890 -0.00006 0.00000 -0.00692 -0.00692 -2.91582 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09760 -0.00001 0.00000 -0.00021 -0.00021 2.09739 D24 -2.16983 0.00001 0.00000 -0.00027 -0.00027 -2.17010 D25 2.16985 -0.00001 0.00000 0.00024 0.00024 2.17009 D26 -2.01575 -0.00002 0.00000 0.00005 0.00005 -2.01570 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09758 0.00001 0.00000 0.00019 0.00019 -2.09739 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.01577 0.00002 0.00000 -0.00007 -0.00007 2.01570 D31 1.12985 0.00005 0.00000 -0.00038 -0.00038 1.12947 D32 -1.64321 0.00015 0.00000 0.00694 0.00694 -1.63627 D33 -0.60123 -0.00004 0.00000 -0.00040 -0.00040 -0.60163 D34 2.90889 0.00006 0.00000 0.00693 0.00693 2.91582 D35 3.07011 0.00010 0.00000 0.00040 0.00040 3.07051 D36 0.29704 0.00019 0.00000 0.00773 0.00772 0.30477 D37 -1.13004 0.00001 0.00000 0.00018 0.00018 -1.12986 D38 0.59552 0.00028 0.00000 0.00577 0.00577 0.60129 D39 -3.07033 -0.00008 0.00000 -0.00244 -0.00244 -3.07277 D40 1.64309 -0.00010 0.00000 -0.00724 -0.00724 1.63585 D41 -2.91453 0.00017 0.00000 -0.00165 -0.00165 -2.91619 D42 -0.29720 -0.00019 0.00000 -0.00986 -0.00986 -0.30706 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.009969 0.001800 NO RMS Displacement 0.002441 0.001200 NO Predicted change in Energy=-9.490143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992397 2.796270 1.504829 2 6 0 0.752670 1.458013 1.749280 3 6 0 0.918390 0.499544 0.768523 4 6 0 -0.569453 1.013599 -0.682231 5 6 0 -1.179045 2.125425 -0.134277 6 6 0 -0.493944 3.309803 0.055567 7 1 0 0.792171 3.520410 2.272152 8 1 0 0.111696 1.212746 2.578495 9 1 0 -2.063786 1.964372 0.457246 10 1 0 0.259824 3.592201 -0.655672 11 1 0 -0.981865 4.133324 0.542394 12 1 0 1.782202 3.066194 0.828720 13 1 0 0.659846 -0.522032 0.975596 14 1 0 1.703639 0.626056 0.046462 15 1 0 0.179590 1.152620 -1.439595 16 1 0 -1.114281 0.090935 -0.754306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.413001 1.381308 0.000000 4 C 3.224984 2.803169 2.140705 0.000000 5 C 2.802117 2.779343 2.803172 1.381308 0.000000 6 C 2.138524 2.802113 3.224989 2.413006 1.381360 7 H 1.073897 2.128013 3.376754 4.106885 3.409191 8 H 2.106167 1.076384 2.106042 3.337058 3.139765 9 H 3.336126 3.139773 3.337063 2.106041 1.076384 10 H 2.416182 3.252914 3.467935 2.708799 2.119818 11 H 2.571324 3.409175 4.106880 3.376755 2.128009 12 H 1.074139 2.119814 2.708780 3.467910 3.252905 13 H 3.376656 2.127859 1.073937 2.572494 3.409159 14 H 2.709710 2.120397 1.074241 2.418290 3.254326 15 H 3.468699 3.254322 2.418289 1.074241 2.120399 16 H 4.106168 3.409156 2.572493 1.073937 2.127857 6 7 8 9 10 6 C 0.000000 7 H 2.571322 0.000000 8 H 3.336108 2.425326 0.000000 9 H 2.106166 3.724464 3.130073 0.000000 10 H 1.074139 2.976694 4.017908 3.047552 0.000000 11 H 1.073897 2.552437 3.724427 2.425315 1.808305 12 H 2.416185 1.808306 3.047552 4.017913 2.190374 13 H 4.106172 4.247342 2.424709 3.724119 4.443869 14 H 3.468710 3.763211 3.047898 4.019119 3.372775 15 H 2.709722 4.445082 4.019114 3.047898 2.563694 16 H 3.376658 4.955331 3.724116 2.424702 3.762546 11 12 13 14 15 11 H 0.000000 12 H 2.976712 0.000000 13 H 4.955323 3.762529 0.000000 14 H 4.445088 2.563664 1.808563 0.000000 15 H 3.763224 3.372741 2.977961 2.192797 0.000000 16 H 4.247337 4.443844 2.552609 2.977962 1.808563 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 1.069255 1.206502 -0.178229 2 6 0 1.389669 0.000108 0.413467 3 6 0 1.070362 -1.206499 -0.178271 4 6 0 -1.070343 -1.206512 -0.178280 5 6 0 -1.389674 0.000089 0.413458 6 6 0 -1.069269 1.206494 -0.178220 7 1 0 1.276210 2.123836 0.340350 8 1 0 1.565027 0.000091 1.475470 9 1 0 -1.565046 0.000061 1.475460 10 1 0 -1.095197 1.281380 -1.249432 11 1 0 -1.276227 2.123815 0.340379 12 1 0 1.095177 1.281365 -1.249443 13 1 0 1.276318 -2.123506 0.341364 14 1 0 1.096414 -1.282299 -1.249518 15 1 0 -1.096384 -1.282314 -1.249527 16 1 0 -1.276291 -2.123522 0.341354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346449 3.7602508 2.3804513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8492673163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801741 A.U. after 10 cycles Convg = 0.4007D-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 0.000018127 0.000269504 -0.000171465 2 6 -0.000268527 -0.000325907 -0.000028028 3 6 0.000117687 0.000000324 0.000147803 4 6 -0.000135201 0.000088137 -0.000099219 5 6 -0.000091740 -0.000387694 0.000145223 6 6 0.000252162 0.000189053 0.000056335 7 1 -0.000049800 0.000023197 0.000013095 8 1 0.000098046 -0.000030071 0.000089696 9 1 -0.000090811 0.000035200 -0.000094494 10 1 -0.000000167 0.000051557 -0.000126194 11 1 -0.000006327 0.000008462 0.000055081 12 1 0.000136387 0.000004816 0.000007011 13 1 -0.000003560 -0.000003556 -0.000021235 14 1 -0.000005070 0.000046674 0.000005625 15 1 0.000010148 0.000041601 0.000020577 16 1 0.000018646 -0.000011296 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387694 RMS 0.000122592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320127 RMS 0.000064482 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09717 0.00600 0.01425 0.01680 0.02055 Eigenvalues --- 0.02068 0.04132 0.04710 0.05077 0.05316 Eigenvalues --- 0.06295 0.06468 0.06650 0.06716 0.06866 Eigenvalues --- 0.07873 0.07985 0.08221 0.08287 0.08705 Eigenvalues --- 0.09782 0.10602 0.12055 0.14949 0.14967 Eigenvalues --- 0.15917 0.19270 0.33311 0.36024 0.36024 Eigenvalues --- 0.36031 0.36049 0.36054 0.36054 0.36061 Eigenvalues --- 0.36258 0.36364 0.37279 0.39422 0.40351 Eigenvalues --- 0.41582 0.594121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.61236 -0.59306 -0.14892 -0.14887 0.11998 R13 A25 A1 D4 D42 1 0.11998 0.11178 0.11149 0.10822 -0.10807 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04469 0.11998 0.00022 -0.09717 2 R2 -0.61724 -0.59306 0.00000 0.00600 3 R3 0.00321 -0.00220 0.00000 0.01425 4 R4 0.00266 0.00478 0.00001 0.01680 5 R5 -0.04466 -0.14887 -0.00007 0.02055 6 R6 0.00000 0.00176 0.00000 0.02068 7 R7 0.61808 0.61236 0.00000 0.04132 8 R8 -0.00320 -0.00317 0.00016 0.04710 9 R9 -0.00265 0.00148 0.00000 0.05077 10 R10 -0.04466 -0.14892 0.00000 0.05316 11 R11 -0.00265 0.00148 0.00000 0.06295 12 R12 -0.00320 -0.00317 0.00000 0.06468 13 R13 0.04469 0.11998 0.00000 0.06650 14 R14 0.00000 0.00176 0.00003 0.06716 15 R15 0.00266 0.00478 -0.00005 0.06866 16 R16 0.00321 -0.00220 0.00000 0.07873 17 A1 0.11740 0.11149 -0.00002 0.07985 18 A2 -0.02236 -0.02240 0.00000 0.08221 19 A3 -0.03421 -0.03599 0.00000 0.08287 20 A4 -0.00397 -0.02078 0.00000 0.08705 21 A5 0.02174 0.03467 0.00000 0.09782 22 A6 -0.01505 -0.00756 0.00008 0.10602 23 A7 -0.00016 -0.02185 -0.00010 0.12055 24 A8 0.00309 -0.00299 -0.00002 0.14949 25 A9 -0.00288 0.01960 0.00000 0.14967 26 A10 -0.11768 -0.10126 0.00000 0.15917 27 A11 0.02215 0.03904 0.00000 0.19270 28 A12 0.03417 0.02362 -0.00022 0.33311 29 A13 0.00407 0.00064 0.00000 0.36024 30 A14 -0.02147 -0.06009 0.00000 0.36024 31 A15 0.01502 0.01978 -0.00009 0.36031 32 A16 -0.11751 -0.10113 0.00009 0.36049 33 A17 -0.02158 -0.06027 0.00000 0.36054 34 A18 0.00404 0.00070 0.00000 0.36054 35 A19 0.03416 0.02361 -0.00001 0.36061 36 A20 0.02215 0.03908 -0.00005 0.36258 37 A21 0.01500 0.01976 0.00000 0.36364 38 A22 -0.00017 -0.02184 0.00021 0.37279 39 A23 -0.00288 0.01957 0.00000 0.39422 40 A24 0.00309 -0.00303 0.00039 0.40351 41 A25 0.11758 0.11178 0.00000 0.41582 42 A26 0.02163 0.03440 0.00004 0.59412 43 A27 -0.00399 -0.02084 0.000001000.00000 44 A28 -0.03422 -0.03602 0.000001000.00000 45 A29 -0.02236 -0.02238 0.000001000.00000 46 A30 -0.01508 -0.00754 0.000001000.00000 47 D1 0.05964 0.05507 0.000001000.00000 48 D2 0.06008 0.06635 0.000001000.00000 49 D3 0.12663 0.09694 0.000001000.00000 50 D4 0.12707 0.10822 0.000001000.00000 51 D5 -0.02492 -0.04074 0.000001000.00000 52 D6 -0.02448 -0.02946 0.000001000.00000 53 D7 -0.00007 -0.00017 0.000001000.00000 54 D8 0.00974 0.00879 0.000001000.00000 55 D9 0.02074 0.01116 0.000001000.00000 56 D10 -0.02082 -0.01139 0.000001000.00000 57 D11 -0.01101 -0.00242 0.000001000.00000 58 D12 -0.00001 -0.00006 0.000001000.00000 59 D13 -0.00988 -0.00907 0.000001000.00000 60 D14 -0.00006 -0.00011 0.000001000.00000 61 D15 0.01093 0.00226 0.000001000.00000 62 D16 0.05887 0.05226 0.000001000.00000 63 D17 0.12591 0.10399 0.000001000.00000 64 D18 -0.02570 -0.07189 0.000001000.00000 65 D19 0.05966 0.03637 0.000001000.00000 66 D20 0.12669 0.08810 0.000001000.00000 67 D21 -0.02492 -0.08778 0.000001000.00000 68 D22 0.00007 0.00004 0.000001000.00000 69 D23 0.00988 -0.00960 0.000001000.00000 70 D24 0.02083 -0.00299 0.000001000.00000 71 D25 -0.02074 0.00296 0.000001000.00000 72 D26 -0.01094 -0.00668 0.000001000.00000 73 D27 0.00001 -0.00007 0.000001000.00000 74 D28 -0.00974 0.00963 0.000001000.00000 75 D29 0.00006 -0.00001 0.000001000.00000 76 D30 0.01101 0.00660 0.000001000.00000 77 D31 -0.05922 -0.05267 0.000001000.00000 78 D32 -0.05997 -0.03659 0.000001000.00000 79 D33 0.02538 0.07163 0.000001000.00000 80 D34 0.02463 0.08771 0.000001000.00000 81 D35 -0.12616 -0.10422 0.000001000.00000 82 D36 -0.12691 -0.08814 0.000001000.00000 83 D37 -0.05929 -0.05461 0.000001000.00000 84 D38 0.02524 0.04105 0.000001000.00000 85 D39 -0.12637 -0.09661 0.000001000.00000 86 D40 -0.05977 -0.06607 0.000001000.00000 87 D41 0.02477 0.02959 0.000001000.00000 88 D42 -0.12685 -0.10807 0.000001000.00000 RFO step: Lambda0=5.161644116D-07 Lambda=-1.68060549D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049445 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 0.00032 0.00000 0.00042 0.00042 2.61081 R2 4.04122 -0.00006 0.00000 0.00175 0.00175 4.04297 R3 2.02937 0.00003 0.00000 0.00010 0.00010 2.02947 R4 2.02983 0.00010 0.00000 0.00020 0.00020 2.03003 R5 2.61029 -0.00008 0.00000 0.00026 0.00026 2.61056 R6 2.03407 0.00002 0.00000 0.00002 0.00002 2.03409 R7 4.04535 0.00012 0.00000 -0.00080 -0.00080 4.04454 R8 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R9 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R10 2.61029 -0.00008 0.00000 0.00026 0.00026 2.61056 R11 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R12 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R13 2.61039 0.00032 0.00000 0.00042 0.00042 2.61081 R14 2.03407 0.00002 0.00000 0.00002 0.00002 2.03409 R15 2.02983 0.00010 0.00000 0.00020 0.00020 2.03003 R16 2.02937 0.00003 0.00000 0.00010 0.00010 2.02947 A1 1.80488 0.00001 0.00000 -0.00043 -0.00043 1.80445 A2 2.08802 0.00000 0.00000 -0.00007 -0.00007 2.08795 A3 2.07424 -0.00002 0.00000 0.00013 0.00013 2.07437 A4 1.76472 -0.00003 0.00000 -0.00023 -0.00023 1.76449 A5 1.59494 0.00006 0.00000 0.00055 0.00055 1.59548 A6 2.00137 0.00000 0.00000 0.00002 0.00002 2.00139 A7 2.12441 -0.00013 0.00000 -0.00011 -0.00011 2.12430 A8 2.04927 0.00008 0.00000 0.00034 0.00034 2.04961 A9 2.04914 0.00006 0.00000 0.00027 0.00027 2.04941 A10 1.80408 0.00002 0.00000 0.00009 0.00009 1.80417 A11 2.08779 0.00003 0.00000 0.00023 0.00023 2.08802 A12 2.07513 -0.00003 0.00000 -0.00043 -0.00043 2.07470 A13 1.76377 -0.00002 0.00000 0.00023 0.00023 1.76399 A14 1.59505 0.00000 0.00000 0.00014 0.00014 1.59518 A15 2.00161 0.00001 0.00000 -0.00005 -0.00005 2.00156 A16 1.80408 0.00002 0.00000 0.00009 0.00009 1.80417 A17 1.59504 0.00000 0.00000 0.00014 0.00014 1.59518 A18 1.76376 -0.00002 0.00000 0.00023 0.00023 1.76399 A19 2.07514 -0.00003 0.00000 -0.00044 -0.00044 2.07470 A20 2.08779 0.00003 0.00000 0.00023 0.00023 2.08802 A21 2.00161 0.00001 0.00000 -0.00005 -0.00005 2.00156 A22 2.12442 -0.00013 0.00000 -0.00012 -0.00012 2.12430 A23 2.04914 0.00006 0.00000 0.00028 0.00027 2.04941 A24 2.04926 0.00008 0.00000 0.00035 0.00034 2.04961 A25 1.80488 0.00001 0.00000 -0.00043 -0.00043 1.80445 A26 1.59493 0.00006 0.00000 0.00055 0.00055 1.59548 A27 1.76473 -0.00003 0.00000 -0.00023 -0.00023 1.76449 A28 2.07425 -0.00002 0.00000 0.00013 0.00013 2.07438 A29 2.08801 0.00000 0.00000 -0.00006 -0.00006 2.08795 A30 2.00137 0.00000 0.00000 0.00002 0.00002 2.00139 D1 1.12989 0.00004 0.00000 0.00028 0.00028 1.13017 D2 -1.63583 -0.00002 0.00000 -0.00129 -0.00129 -1.63711 D3 3.07280 0.00001 0.00000 -0.00034 -0.00034 3.07245 D4 0.30708 -0.00005 0.00000 -0.00191 -0.00191 0.30517 D5 -0.60126 -0.00003 0.00000 -0.00016 -0.00016 -0.60142 D6 2.91621 -0.00009 0.00000 -0.00173 -0.00173 2.91448 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -2.09658 0.00000 0.00000 -0.00021 -0.00021 -2.09680 D9 2.17106 -0.00001 0.00000 -0.00033 -0.00033 2.17073 D10 -2.17109 0.00001 0.00000 0.00035 0.00035 -2.17074 D11 2.01553 0.00001 0.00000 0.00013 0.00013 2.01565 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 2.09654 0.00000 0.00000 0.00023 0.00023 2.09678 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 -2.01557 -0.00001 0.00000 -0.00011 -0.00010 -2.01567 D16 -1.12947 -0.00004 0.00000 -0.00054 -0.00054 -1.13002 D17 -3.07051 -0.00003 0.00000 -0.00100 -0.00100 -3.07152 D18 0.60162 -0.00004 0.00000 -0.00047 -0.00047 0.60115 D19 1.63627 0.00002 0.00000 0.00104 0.00104 1.63730 D20 -0.30477 0.00003 0.00000 0.00058 0.00058 -0.30419 D21 -2.91582 0.00002 0.00000 0.00111 0.00111 -2.91471 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09739 -0.00003 0.00000 -0.00040 -0.00040 2.09699 D24 -2.17010 -0.00002 0.00000 -0.00039 -0.00039 -2.17048 D25 2.17009 0.00002 0.00000 0.00038 0.00038 2.17048 D26 -2.01570 -0.00001 0.00000 -0.00001 -0.00001 -2.01572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09739 0.00003 0.00000 0.00040 0.00040 -2.09699 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01570 0.00001 0.00000 0.00001 0.00001 2.01571 D31 1.12947 0.00004 0.00000 0.00055 0.00055 1.13002 D32 -1.63627 -0.00002 0.00000 -0.00103 -0.00103 -1.63731 D33 -0.60163 0.00004 0.00000 0.00048 0.00048 -0.60115 D34 2.91582 -0.00002 0.00000 -0.00111 -0.00111 2.91471 D35 3.07051 0.00003 0.00000 0.00101 0.00101 3.07152 D36 0.30477 -0.00003 0.00000 -0.00057 -0.00057 0.30419 D37 -1.12986 -0.00004 0.00000 -0.00030 -0.00030 -1.13016 D38 0.60129 0.00003 0.00000 0.00014 0.00014 0.60143 D39 -3.07277 -0.00001 0.00000 0.00032 0.00032 -3.07245 D40 1.63585 0.00002 0.00000 0.00128 0.00128 1.63713 D41 -2.91619 0.00009 0.00000 0.00171 0.00171 -2.91447 D42 -0.30706 0.00005 0.00000 0.00189 0.00189 -0.30516 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-5.822744D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5082 -DE/DX = 0.0003 ! ! R2 R(1,6) 2.1385 3.8254 1.5533 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0741 1.0747 1.0848 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3813 1.5082 1.3162 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.077 1.077 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1407 1.5533 3.8254 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5082 1.3162 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3162 1.5082 -DE/DX = 0.0003 ! ! R14 R(5,9) 1.0764 1.077 1.077 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0741 1.0747 1.0848 -DE/DX = 0.0001 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4119 63.5534 111.3535 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6347 121.8657 110.0005 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8453 121.8312 110.0007 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1112 118.1003 108.3241 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3831 90.0862 109.3896 -DE/DX = 0.0001 ! ! A6 A(7,1,12) 114.6702 116.3029 107.6836 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7198 100.0 100.0 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 117.4144 132.0655 127.9208 -DE/DX = 0.0001 ! ! A9 A(3,2,8) 117.4073 127.921 132.0659 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 103.366 111.3498 63.4794 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6215 110.0016 121.8655 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8964 110.0015 121.8314 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0563 108.3255 118.1037 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3894 109.389 90.1324 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6838 107.6846 116.3029 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3661 111.3535 63.5534 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3893 109.3896 90.0862 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0563 108.3241 118.1003 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8965 110.0007 121.8312 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6213 110.0005 121.8657 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6838 107.6836 116.3029 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.7202 100.0 100.0 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 117.407 127.9208 132.0655 -DE/DX = 0.0001 ! ! A24 A(6,5,9) 117.4142 132.0659 127.921 -DE/DX = 0.0001 ! ! A25 A(1,6,5) 103.4122 63.4794 111.3498 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3829 90.1324 109.389 -DE/DX = 0.0001 ! ! A27 A(1,6,11) 101.1113 118.1037 108.3255 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8457 121.8314 110.0015 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6344 121.8655 110.0016 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6701 116.3029 107.6846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7378 71.0081 114.719 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.726 -107.7003 -64.0733 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0582 179.0807 -125.1795 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.5944 0.3723 56.0281 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4497 -1.1249 -6.7234 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0865 -179.8333 174.4842 -DE/DX = -0.0001 ! ! D7 D(2,1,6,5) -0.0009 0.0292 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1254 -126.0069 -121.796 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3923 113.7559 121.0868 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3945 -113.7258 -121.0867 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4811 120.2381 117.1173 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0012 0.001 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1232 126.0668 121.7977 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0013 0.0307 0.0018 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4836 -120.2065 -117.1155 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7141 -114.6045 -71.0362 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9275 125.2939 -179.0767 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4703 6.8353 1.1003 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.7512 64.18 107.6806 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4623 -55.9216 -0.3599 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0644 -174.3802 179.8171 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0002 0.0 0.0292 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1715 121.7977 126.0668 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3374 -121.0867 -113.7258 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3372 121.0868 113.7559 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4911 -117.1155 -120.2065 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0001 0.001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1716 -121.796 -126.0069 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0018 0.0307 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4912 117.1173 120.2381 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7136 114.719 71.0081 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.7515 -64.0733 -107.7003 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4708 -6.7234 -1.1249 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.064 174.4842 -179.8333 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.927 -125.1795 179.0807 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4619 56.0281 0.3723 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7363 -71.0362 -114.6045 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4512 1.1003 6.8353 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0568 -179.0767 125.2939 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.7274 107.6806 64.18 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.0851 179.8171 -174.3802 -DE/DX = 0.0001 ! ! D42 D(9,5,6,11) -17.5931 -0.3599 -55.9216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992397 2.796270 1.504829 2 6 0 0.752670 1.458013 1.749280 3 6 0 0.918390 0.499544 0.768523 4 6 0 -0.569453 1.013599 -0.682231 5 6 0 -1.179045 2.125425 -0.134277 6 6 0 -0.493944 3.309803 0.055567 7 1 0 0.792171 3.520410 2.272152 8 1 0 0.111696 1.212746 2.578495 9 1 0 -2.063786 1.964372 0.457246 10 1 0 0.259824 3.592201 -0.655672 11 1 0 -0.981865 4.133324 0.542394 12 1 0 1.782202 3.066194 0.828720 13 1 0 0.659846 -0.522032 0.975596 14 1 0 1.703639 0.626056 0.046462 15 1 0 0.179590 1.152620 -1.439595 16 1 0 -1.114281 0.090935 -0.754306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.413001 1.381308 0.000000 4 C 3.224984 2.803169 2.140705 0.000000 5 C 2.802117 2.779343 2.803172 1.381308 0.000000 6 C 2.138524 2.802113 3.224989 2.413006 1.381360 7 H 1.073897 2.128013 3.376754 4.106885 3.409191 8 H 2.106167 1.076384 2.106042 3.337058 3.139765 9 H 3.336126 3.139773 3.337063 2.106041 1.076384 10 H 2.416182 3.252914 3.467935 2.708799 2.119818 11 H 2.571324 3.409175 4.106880 3.376755 2.128009 12 H 1.074139 2.119814 2.708780 3.467910 3.252905 13 H 3.376656 2.127859 1.073937 2.572494 3.409159 14 H 2.709710 2.120397 1.074241 2.418290 3.254326 15 H 3.468699 3.254322 2.418289 1.074241 2.120399 16 H 4.106168 3.409156 2.572493 1.073937 2.127857 6 7 8 9 10 6 C 0.000000 7 H 2.571322 0.000000 8 H 3.336108 2.425326 0.000000 9 H 2.106166 3.724464 3.130073 0.000000 10 H 1.074139 2.976694 4.017908 3.047552 0.000000 11 H 1.073897 2.552437 3.724427 2.425315 1.808305 12 H 2.416185 1.808306 3.047552 4.017913 2.190374 13 H 4.106172 4.247342 2.424709 3.724119 4.443869 14 H 3.468710 3.763211 3.047898 4.019119 3.372775 15 H 2.709722 4.445082 4.019114 3.047898 2.563694 16 H 3.376658 4.955331 3.724116 2.424702 3.762546 11 12 13 14 15 11 H 0.000000 12 H 2.976712 0.000000 13 H 4.955323 3.762529 0.000000 14 H 4.445088 2.563664 1.808563 0.000000 15 H 3.763224 3.372741 2.977961 2.192797 0.000000 16 H 4.247337 4.443844 2.552609 2.977962 1.808563 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 1.069255 1.206502 -0.178229 2 6 0 1.389669 0.000108 0.413467 3 6 0 1.070362 -1.206499 -0.178271 4 6 0 -1.070343 -1.206512 -0.178280 5 6 0 -1.389674 0.000089 0.413458 6 6 0 -1.069269 1.206494 -0.178220 7 1 0 1.276210 2.123836 0.340350 8 1 0 1.565027 0.000091 1.475470 9 1 0 -1.565046 0.000061 1.475460 10 1 0 -1.095197 1.281380 -1.249432 11 1 0 -1.276227 2.123815 0.340379 12 1 0 1.095177 1.281365 -1.249443 13 1 0 1.276318 -2.123506 0.341364 14 1 0 1.096414 -1.282299 -1.249518 15 1 0 -1.096384 -1.282314 -1.249527 16 1 0 -1.276291 -2.123522 0.341354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346449 3.7602508 2.3804513 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15176 Alpha occ. eigenvalues -- -11.15086 -1.09246 -1.03913 -0.94479 -0.87861 Alpha occ. eigenvalues -- -0.77589 -0.72505 -0.66475 -0.62739 -0.61216 Alpha occ. eigenvalues -- -0.56355 -0.54072 -0.52273 -0.50448 -0.48536 Alpha occ. eigenvalues -- -0.47648 -0.31358 -0.29220 Alpha virt. eigenvalues -- 0.14563 0.17073 0.26434 0.28741 0.30570 Alpha virt. eigenvalues -- 0.31836 0.34084 0.35694 0.37634 0.38691 Alpha virt. eigenvalues -- 0.38922 0.42532 0.43042 0.48095 0.53559 Alpha virt. eigenvalues -- 0.59315 0.63323 0.84093 0.87179 0.96817 Alpha virt. eigenvalues -- 0.96897 0.98631 1.00471 1.01011 1.07046 Alpha virt. eigenvalues -- 1.08316 1.09485 1.12990 1.16178 1.18650 Alpha virt. eigenvalues -- 1.25709 1.25771 1.31759 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36838 1.37293 1.37351 1.40821 1.41338 Alpha virt. eigenvalues -- 1.43875 1.46666 1.47397 1.61230 1.78565 Alpha virt. eigenvalues -- 1.84843 1.86665 1.97415 2.11034 2.63564 Alpha virt. eigenvalues -- 2.69530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342596 0.438774 -0.105702 -0.020012 -0.033092 0.081619 2 C 0.438774 5.281846 0.439731 -0.032959 -0.086120 -0.033092 3 C -0.105702 0.439731 5.341947 0.080694 -0.032959 -0.020012 4 C -0.020012 -0.032959 0.080694 5.341945 0.439731 -0.105701 5 C -0.033092 -0.086120 -0.032959 0.439731 5.281847 0.438774 6 C 0.081619 -0.033092 -0.020012 -0.105701 0.438774 5.342595 7 H 0.392479 -0.044215 0.003247 0.000121 0.000416 -0.009541 8 H -0.043591 0.407787 -0.043577 0.000481 -0.000286 0.000477 9 H 0.000477 -0.000286 0.000481 -0.043577 0.407787 -0.043591 10 H -0.016375 -0.000069 0.000336 0.000907 -0.054305 0.395147 11 H -0.009541 0.000416 0.000121 0.003247 -0.044216 0.392479 12 H 0.395147 -0.054306 0.000907 0.000337 -0.000069 -0.016375 13 H 0.003248 -0.044281 0.392483 -0.009454 0.000417 0.000120 14 H 0.000901 -0.054227 0.395151 -0.016223 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016223 0.395151 -0.054227 0.000901 16 H 0.000120 0.000417 -0.009454 0.392482 -0.044281 0.003248 7 8 9 10 11 12 1 C 0.392479 -0.043591 0.000477 -0.016375 -0.009541 0.395147 2 C -0.044215 0.407787 -0.000286 -0.000069 0.000416 -0.054306 3 C 0.003247 -0.043577 0.000481 0.000336 0.000121 0.000907 4 C 0.000121 0.000481 -0.043577 0.000907 0.003247 0.000337 5 C 0.000416 -0.000286 0.407787 -0.054305 -0.044216 -0.000069 6 C -0.009541 0.000477 -0.043591 0.395147 0.392479 -0.016375 7 H 0.468311 -0.002379 -0.000007 0.000229 -0.000083 -0.023490 8 H -0.002379 0.470039 0.000042 -0.000006 -0.000007 0.002382 9 H -0.000007 0.000042 0.470040 0.002382 -0.002379 -0.000006 10 H 0.000229 -0.000006 0.002382 0.477517 -0.023490 -0.001584 11 H -0.000083 -0.000007 -0.002379 -0.023490 0.468312 0.000229 12 H -0.023490 0.002382 -0.000006 -0.001584 0.000229 0.477518 13 H -0.000059 -0.002382 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002377 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002382 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000901 0.000331 0.000120 2 C -0.044281 -0.054227 -0.000078 0.000417 3 C 0.392483 0.395151 -0.016223 -0.009454 4 C -0.009454 -0.016223 0.395151 0.392482 5 C 0.000417 -0.000078 -0.054227 -0.044281 6 C 0.000120 0.000331 0.000901 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002382 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002382 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468345 -0.023504 0.000225 -0.000082 14 H -0.023504 0.477385 -0.001567 0.000225 15 H 0.000225 -0.001567 0.477385 -0.023504 16 H -0.000082 0.000225 -0.023504 0.468346 Mulliken atomic charges: 1 1 C -0.427380 2 C -0.219338 3 C -0.427170 4 C -0.427170 5 C -0.219339 6 C -0.427380 7 H 0.215005 8 H 0.208656 9 H 0.208655 10 H 0.217670 11 H 0.215004 12 H 0.217670 13 H 0.214965 14 H 0.217593 15 H 0.217593 16 H 0.214965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005294 2 C -0.010682 3 C 0.005388 4 C 0.005389 5 C -0.010684 6 C 0.005294 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8334 YY= -35.7105 ZZ= -36.1449 XY= 0.0000 XZ= 0.0000 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9372 YY= 3.1857 ZZ= 2.7514 XY= 0.0000 XZ= 0.0000 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0016 ZZZ= -1.4129 XYY= 0.0001 XXY= 0.0082 XXZ= 2.2325 XZZ= 0.0000 YZZ= -0.0071 YYZ= 1.4185 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0847 YYYY= -307.8346 ZZZZ= -89.1202 XXXY= -0.0003 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0063 XXYY= -116.4499 XXZZ= -76.0080 YYZZ= -68.2218 XXYZ= 0.0087 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288492673163D+02 E-N=-9.960449817376D+02 KE= 2.312157371482D+02 1|1|UNPC-CHWS-LAP72|FTS|RHF|3-21G|C6H10|ECM10|30-Nov-2012|0||# opt=qst 2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.992396 5203,2.7962699384,1.5048289312|C,0.7526699271,1.4580133612,1.749279663 3|C,0.9183903761,0.4995435538,0.7685229455|C,-0.5694528584,1.013598916 6,-0.6822306839|C,-1.1790451141,2.1254247776,-0.134277228|C,-0.4939437 537,3.3098030641,0.0555665464|H,0.7921708975,3.5204103751,2.2721524371 |H,0.1116955204,1.2127464997,2.5784950762|H,-2.0637855842,1.9643722428 ,0.4572456879|H,0.2598237842,3.5922011107,-0.6556722995|H,-0.981865224 8,4.133324169,0.5423938503|H,1.7822015407,3.0661943094,0.8287197613|H, 0.659846152,-0.5220320842,0.9755956067|H,1.7036388137,0.6260564388,0.0 464617645|H,0.1795900225,1.1526200949,-1.4395952409|H,-1.1142812593,0. 090935342,-0.7543055582||Version=EM64W-G09RevC.01|State=1-A|HF=-231.60 28017|RMSD=4.007e-009|RMSF=1.226e-004|Dipole=0.0448786,0.011943,-0.041 7859|Quadrupole=-1.0745812,1.9651446,-0.8905634,1.0868131,-3.0398348,1 .1458222|PG=C01 [X(C6H10)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 14:29:34 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=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; Structure from the checkpoint file: \\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\boat TS opt+freq 222.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9923965203,2.7962699384,1.5048289312 C,0,0.7526699271,1.4580133612,1.7492796633 C,0,0.9183903761,0.4995435538,0.7685229455 C,0,-0.5694528584,1.0135989166,-0.6822306839 C,0,-1.1790451141,2.1254247776,-0.134277228 C,0,-0.4939437537,3.3098030641,0.0555665464 H,0,0.7921708975,3.5204103751,2.2721524371 H,0,0.1116955204,1.2127464997,2.5784950762 H,0,-2.0637855842,1.9643722428,0.4572456879 H,0,0.2598237842,3.5922011107,-0.6556722995 H,0,-0.9818652248,4.133324169,0.5423938503 H,0,1.7822015407,3.0661943094,0.8287197613 H,0,0.659846152,-0.5220320842,0.9755956067 H,0,1.7036388137,0.6260564388,0.0464617645 H,0,0.1795900225,1.1526200949,-1.4395952409 H,0,-1.1142812593,0.090935342,-0.7543055582 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1385 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0741 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1407 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0741 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4119 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6347 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8453 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1112 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3831 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6702 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7198 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4144 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4073 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.366 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6215 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8964 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0563 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3894 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6838 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3661 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3893 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0563 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8965 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6213 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6838 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.7202 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.407 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4142 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4122 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3829 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.1113 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8457 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6344 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6701 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7378 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.726 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0582 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.5944 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4497 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0865 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1254 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3923 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3945 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4811 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0012 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1232 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0013 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4836 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7141 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9275 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4703 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.7512 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4623 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0644 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1715 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3374 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3372 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4911 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1716 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4912 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7136 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.7515 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4708 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.064 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.927 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4619 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7363 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4512 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0568 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.7274 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.0851 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.5931 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992397 2.796270 1.504829 2 6 0 0.752670 1.458013 1.749280 3 6 0 0.918390 0.499544 0.768523 4 6 0 -0.569453 1.013599 -0.682231 5 6 0 -1.179045 2.125425 -0.134277 6 6 0 -0.493944 3.309803 0.055567 7 1 0 0.792171 3.520410 2.272152 8 1 0 0.111696 1.212746 2.578495 9 1 0 -2.063786 1.964372 0.457246 10 1 0 0.259824 3.592201 -0.655672 11 1 0 -0.981865 4.133324 0.542394 12 1 0 1.782202 3.066194 0.828720 13 1 0 0.659846 -0.522032 0.975596 14 1 0 1.703639 0.626056 0.046462 15 1 0 0.179590 1.152620 -1.439595 16 1 0 -1.114281 0.090935 -0.754306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.413001 1.381308 0.000000 4 C 3.224984 2.803169 2.140705 0.000000 5 C 2.802117 2.779343 2.803172 1.381308 0.000000 6 C 2.138524 2.802113 3.224989 2.413006 1.381360 7 H 1.073897 2.128013 3.376754 4.106885 3.409191 8 H 2.106167 1.076384 2.106042 3.337058 3.139765 9 H 3.336126 3.139773 3.337063 2.106041 1.076384 10 H 2.416182 3.252914 3.467935 2.708799 2.119818 11 H 2.571324 3.409175 4.106880 3.376755 2.128009 12 H 1.074139 2.119814 2.708780 3.467910 3.252905 13 H 3.376656 2.127859 1.073937 2.572494 3.409159 14 H 2.709710 2.120397 1.074241 2.418290 3.254326 15 H 3.468699 3.254322 2.418289 1.074241 2.120399 16 H 4.106168 3.409156 2.572493 1.073937 2.127857 6 7 8 9 10 6 C 0.000000 7 H 2.571322 0.000000 8 H 3.336108 2.425326 0.000000 9 H 2.106166 3.724464 3.130073 0.000000 10 H 1.074139 2.976694 4.017908 3.047552 0.000000 11 H 1.073897 2.552437 3.724427 2.425315 1.808305 12 H 2.416185 1.808306 3.047552 4.017913 2.190374 13 H 4.106172 4.247342 2.424709 3.724119 4.443869 14 H 3.468710 3.763211 3.047898 4.019119 3.372775 15 H 2.709722 4.445082 4.019114 3.047898 2.563694 16 H 3.376658 4.955331 3.724116 2.424702 3.762546 11 12 13 14 15 11 H 0.000000 12 H 2.976712 0.000000 13 H 4.955323 3.762529 0.000000 14 H 4.445088 2.563664 1.808563 0.000000 15 H 3.763224 3.372741 2.977961 2.192797 0.000000 16 H 4.247337 4.443844 2.552609 2.977962 1.808563 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 1.069255 1.206502 -0.178229 2 6 0 1.389669 0.000108 0.413467 3 6 0 1.070362 -1.206499 -0.178271 4 6 0 -1.070343 -1.206512 -0.178280 5 6 0 -1.389674 0.000089 0.413458 6 6 0 -1.069269 1.206494 -0.178220 7 1 0 1.276210 2.123836 0.340350 8 1 0 1.565027 0.000091 1.475470 9 1 0 -1.565046 0.000061 1.475460 10 1 0 -1.095197 1.281380 -1.249432 11 1 0 -1.276227 2.123815 0.340379 12 1 0 1.095177 1.281365 -1.249443 13 1 0 1.276318 -2.123506 0.341364 14 1 0 1.096414 -1.282299 -1.249518 15 1 0 -1.096384 -1.282314 -1.249527 16 1 0 -1.276291 -2.123522 0.341354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346449 3.7602508 2.3804513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8492673163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\boat TS opt+freq 222.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801741 A.U. after 1 cycles Convg = 0.4896D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-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 1.78D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.59D-09 2.49D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.11D-11 2.77D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.53D-12 9.80D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.87D-13 2.13D-07. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-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= 6.60D-12 4.92D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.67D-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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15176 Alpha occ. eigenvalues -- -11.15086 -1.09246 -1.03913 -0.94479 -0.87861 Alpha occ. eigenvalues -- -0.77589 -0.72505 -0.66475 -0.62739 -0.61216 Alpha occ. eigenvalues -- -0.56355 -0.54072 -0.52273 -0.50448 -0.48536 Alpha occ. eigenvalues -- -0.47648 -0.31358 -0.29220 Alpha virt. eigenvalues -- 0.14563 0.17073 0.26434 0.28741 0.30570 Alpha virt. eigenvalues -- 0.31836 0.34084 0.35694 0.37634 0.38691 Alpha virt. eigenvalues -- 0.38922 0.42532 0.43042 0.48095 0.53559 Alpha virt. eigenvalues -- 0.59315 0.63323 0.84093 0.87179 0.96817 Alpha virt. eigenvalues -- 0.96897 0.98631 1.00471 1.01011 1.07046 Alpha virt. eigenvalues -- 1.08316 1.09485 1.12990 1.16178 1.18650 Alpha virt. eigenvalues -- 1.25709 1.25771 1.31759 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36838 1.37293 1.37351 1.40821 1.41338 Alpha virt. eigenvalues -- 1.43875 1.46666 1.47397 1.61230 1.78565 Alpha virt. eigenvalues -- 1.84843 1.86665 1.97415 2.11034 2.63564 Alpha virt. eigenvalues -- 2.69530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342596 0.438774 -0.105702 -0.020012 -0.033092 0.081619 2 C 0.438774 5.281846 0.439731 -0.032959 -0.086120 -0.033092 3 C -0.105702 0.439731 5.341947 0.080694 -0.032959 -0.020012 4 C -0.020012 -0.032959 0.080694 5.341945 0.439731 -0.105701 5 C -0.033092 -0.086120 -0.032959 0.439731 5.281847 0.438774 6 C 0.081619 -0.033092 -0.020012 -0.105701 0.438774 5.342595 7 H 0.392479 -0.044215 0.003247 0.000121 0.000416 -0.009541 8 H -0.043591 0.407787 -0.043577 0.000481 -0.000286 0.000477 9 H 0.000477 -0.000286 0.000481 -0.043577 0.407787 -0.043591 10 H -0.016375 -0.000069 0.000336 0.000907 -0.054305 0.395147 11 H -0.009541 0.000416 0.000121 0.003247 -0.044216 0.392479 12 H 0.395147 -0.054306 0.000907 0.000337 -0.000069 -0.016375 13 H 0.003248 -0.044281 0.392483 -0.009454 0.000417 0.000120 14 H 0.000901 -0.054227 0.395151 -0.016223 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016223 0.395151 -0.054227 0.000901 16 H 0.000120 0.000417 -0.009454 0.392482 -0.044281 0.003248 7 8 9 10 11 12 1 C 0.392479 -0.043591 0.000477 -0.016375 -0.009541 0.395147 2 C -0.044215 0.407787 -0.000286 -0.000069 0.000416 -0.054306 3 C 0.003247 -0.043577 0.000481 0.000336 0.000121 0.000907 4 C 0.000121 0.000481 -0.043577 0.000907 0.003247 0.000337 5 C 0.000416 -0.000286 0.407787 -0.054305 -0.044216 -0.000069 6 C -0.009541 0.000477 -0.043591 0.395147 0.392479 -0.016375 7 H 0.468311 -0.002379 -0.000007 0.000229 -0.000083 -0.023490 8 H -0.002379 0.470039 0.000042 -0.000006 -0.000007 0.002382 9 H -0.000007 0.000042 0.470040 0.002382 -0.002379 -0.000006 10 H 0.000229 -0.000006 0.002382 0.477517 -0.023490 -0.001584 11 H -0.000083 -0.000007 -0.002379 -0.023490 0.468312 0.000229 12 H -0.023490 0.002382 -0.000006 -0.001584 0.000229 0.477518 13 H -0.000059 -0.002382 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002377 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002382 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000901 0.000331 0.000120 2 C -0.044281 -0.054227 -0.000078 0.000417 3 C 0.392483 0.395151 -0.016223 -0.009454 4 C -0.009454 -0.016223 0.395151 0.392482 5 C 0.000417 -0.000078 -0.054227 -0.044281 6 C 0.000120 0.000331 0.000901 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002382 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002382 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468345 -0.023504 0.000225 -0.000082 14 H -0.023504 0.477385 -0.001567 0.000225 15 H 0.000225 -0.001567 0.477385 -0.023504 16 H -0.000082 0.000225 -0.023504 0.468346 Mulliken atomic charges: 1 1 C -0.427380 2 C -0.219338 3 C -0.427170 4 C -0.427170 5 C -0.219339 6 C -0.427380 7 H 0.215005 8 H 0.208656 9 H 0.208655 10 H 0.217670 11 H 0.215004 12 H 0.217670 13 H 0.214965 14 H 0.217593 15 H 0.217593 16 H 0.214965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005294 2 C -0.010682 3 C 0.005388 4 C 0.005389 5 C -0.010684 6 C 0.005294 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064663 2 C -0.169139 3 C 0.064356 4 C 0.064359 5 C -0.169140 6 C 0.064663 7 H 0.004869 8 H 0.022796 9 H 0.022795 10 H 0.003617 11 H 0.004867 12 H 0.003616 13 H 0.005064 14 H 0.003775 15 H 0.003775 16 H 0.005063 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073148 2 C -0.146343 3 C 0.073195 4 C 0.073197 5 C -0.146344 6 C 0.073147 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): = 587.7201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8334 YY= -35.7105 ZZ= -36.1449 XY= 0.0000 XZ= 0.0000 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9372 YY= 3.1857 ZZ= 2.7514 XY= 0.0000 XZ= 0.0000 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0016 ZZZ= -1.4129 XYY= 0.0001 XXY= 0.0082 XXZ= 2.2325 XZZ= 0.0000 YZZ= -0.0071 YYZ= 1.4185 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0847 YYYY= -307.8346 ZZZZ= -89.1202 XXXY= -0.0003 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0063 XXYY= -116.4499 XXZZ= -76.0080 YYZZ= -68.2218 XXYZ= 0.0087 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288492673163D+02 E-N=-9.960449817226D+02 KE= 2.312157371450D+02 Exact polarizability: 63.723 0.000 74.228 0.000 0.021 50.335 Approx polarizability: 59.558 0.000 74.146 0.000 0.032 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 --- -839.7099 -10.8225 -9.9095 -3.4346 -0.0005 -0.0005 Low frequencies --- 0.0000 154.7705 382.1558 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.7099 154.7703 382.1558 Red. masses -- 8.4633 2.2245 5.3837 Frc consts -- 3.5160 0.0314 0.4632 IR Inten -- 1.6370 0.0000 0.0623 Raman Activ -- 26.9508 0.1933 41.9235 Depolar (P) -- 0.7498 0.7500 0.1868 Depolar (U) -- 0.8570 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.28 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 -0.28 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.07 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.07 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2347 441.6351 459.0498 Red. masses -- 4.5468 2.1417 2.1549 Frc consts -- 0.4185 0.2461 0.2675 IR Inten -- 0.0005 12.3667 0.0027 Raman Activ -- 21.0574 18.1184 1.7517 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 -0.01 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.01 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.21 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.13 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.21 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.2675 493.9399 858.4185 Red. masses -- 1.7176 1.8149 1.4367 Frc consts -- 0.2135 0.2609 0.6238 IR Inten -- 2.6714 0.0408 0.1396 Raman Activ -- 0.6891 8.2343 5.1308 Depolar (P) -- 0.7497 0.1990 0.7294 Depolar (U) -- 0.8570 0.3319 0.8436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.04 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 0.03 -0.02 4 6 -0.02 -0.09 0.03 -0.05 -0.08 0.02 0.00 0.03 -0.02 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.39 -0.03 0.12 8 1 0.13 0.00 0.10 -0.32 0.00 -0.04 -0.23 0.00 0.07 9 1 0.14 0.00 -0.10 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.20 0.07 0.00 11 1 0.03 -0.04 0.27 0.01 -0.03 0.25 0.39 -0.03 0.12 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.20 0.07 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.37 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.23 -0.08 -0.01 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.23 -0.08 -0.01 16 1 0.03 0.04 0.27 0.01 0.03 0.25 0.37 0.03 0.13 10 11 12 A A A Frequencies -- 865.9637 871.9821 885.9346 Red. masses -- 1.2593 1.4579 1.0886 Frc consts -- 0.5564 0.6531 0.5034 IR Inten -- 16.0794 71.9613 7.2235 Raman Activ -- 1.1512 6.2669 0.6132 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 -0.04 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 0.04 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.04 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 -0.04 7 1 -0.28 0.06 -0.05 -0.38 0.01 0.04 -0.36 -0.07 0.20 8 1 0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 -0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.38 -0.12 0.03 0.12 -0.02 0.02 -0.19 0.18 -0.02 11 1 0.28 0.06 -0.05 -0.38 -0.01 -0.04 0.36 -0.07 0.20 12 1 -0.38 -0.12 0.03 0.12 0.02 -0.02 0.19 0.18 -0.02 13 1 0.31 0.06 0.04 -0.38 -0.01 0.04 0.36 -0.07 -0.20 14 1 0.36 -0.12 -0.03 0.12 -0.02 -0.02 -0.19 0.18 0.02 15 1 -0.36 -0.12 -0.03 0.12 0.02 0.02 0.19 0.18 0.02 16 1 -0.31 0.06 0.04 -0.38 0.01 -0.04 -0.36 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2759 1085.2105 1105.8937 Red. masses -- 1.2298 1.0422 1.8283 Frc consts -- 0.6977 0.7232 1.3174 IR Inten -- 0.0002 0.0006 2.6850 Raman Activ -- 0.7853 3.8317 7.1835 Depolar (P) -- 0.7500 0.7500 0.0461 Depolar (U) -- 0.8571 0.8571 0.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3630 1131.2379 1160.8624 Red. masses -- 1.0766 1.9125 1.2592 Frc consts -- 0.7948 1.4420 0.9998 IR Inten -- 0.2056 26.5226 0.1574 Raman Activ -- 0.0002 0.1137 19.2406 Depolar (P) -- 0.5942 0.7500 0.3214 Depolar (U) -- 0.7455 0.8571 0.4865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.7603 1188.5126 1198.2951 Red. masses -- 1.2210 1.2185 1.2364 Frc consts -- 0.9727 1.0141 1.0460 IR Inten -- 31.4585 0.0001 0.0113 Raman Activ -- 2.9625 5.4048 6.9459 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2615 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.02 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.02 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 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.37 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.6143 1397.1303 1403.0774 Red. masses -- 1.2704 1.4486 2.0933 Frc consts -- 1.1115 1.6660 2.4279 IR Inten -- 20.3916 3.5558 2.1107 Raman Activ -- 3.2535 7.0449 2.6139 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 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 -0.14 -0.05 0.10 0.11 -0.09 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 11 1 -0.14 0.05 -0.10 -0.11 -0.09 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.44 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.44 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6221 1424.2172 1583.3327 Red. masses -- 1.8759 1.3459 1.3339 Frc consts -- 2.2212 1.6084 1.9703 IR Inten -- 0.1065 0.0001 10.3888 Raman Activ -- 9.9452 8.8305 0.0189 Depolar (P) -- 0.0505 0.7500 0.7409 Depolar (U) -- 0.0961 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.20 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.9315 1671.5219 1687.2418 Red. masses -- 1.1976 1.2694 1.2406 Frc consts -- 1.8061 2.0896 2.0809 IR Inten -- 0.0000 0.5789 8.4265 Raman Activ -- 9.2692 3.5364 10.5724 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 -0.06 0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 -0.02 0.00 -0.03 3 6 0.00 0.01 0.03 0.01 0.06 0.04 0.01 0.06 0.04 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 -0.01 0.06 0.04 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.02 0.00 -0.03 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 -0.06 0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.01 0.16 -0.34 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.04 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.01 -0.04 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 -0.07 0.33 0.06 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.01 0.16 -0.34 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 0.07 0.33 0.06 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 -0.02 -0.15 -0.32 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.06 -0.31 0.06 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.06 -0.31 0.06 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 0.02 -0.15 -0.32 31 32 33 A A A Frequencies -- 1687.3610 1748.0759 3301.9837 Red. masses -- 1.5086 2.8620 1.0717 Frc consts -- 2.5308 5.1527 6.8845 IR Inten -- 0.0663 0.0000 0.6468 Raman Activ -- 23.3862 22.1821 20.9796 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 0.02 0.07 -0.02 -0.02 0.12 -0.03 0.00 -0.01 0.00 2 6 0.00 -0.10 0.00 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 -0.02 0.08 0.02 0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.02 0.08 0.02 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.00 -0.10 0.00 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 -0.02 0.07 -0.02 -0.02 -0.12 0.03 0.00 0.01 0.00 7 1 -0.06 -0.07 0.26 -0.01 0.00 0.20 0.04 0.17 0.10 8 1 0.00 0.24 0.00 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.24 0.00 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.09 -0.32 -0.05 -0.01 0.30 0.08 0.00 -0.01 0.12 11 1 0.06 -0.07 0.26 -0.01 0.00 -0.20 0.04 -0.17 -0.10 12 1 -0.09 -0.32 -0.05 -0.01 -0.30 -0.08 0.00 0.01 -0.12 13 1 0.06 -0.08 -0.28 0.01 0.00 -0.20 0.05 -0.25 0.15 14 1 0.10 -0.35 0.05 0.01 -0.30 0.08 0.00 -0.01 -0.23 15 1 -0.10 -0.35 0.05 0.01 0.30 -0.08 0.00 0.01 0.23 16 1 -0.06 -0.08 -0.28 0.01 0.00 0.20 0.05 0.25 -0.15 34 35 36 A A A Frequencies -- 3303.2873 3307.1813 3309.1979 Red. masses -- 1.0595 1.0818 1.0741 Frc consts -- 6.8112 6.9712 6.9299 IR Inten -- 0.1368 27.4664 30.7667 Raman Activ -- 27.0031 78.4279 1.7503 Depolar (P) -- 0.7500 0.6937 0.7500 Depolar (U) -- 0.8571 0.8192 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 0.01 -0.01 0.00 -0.05 -0.01 0.00 -0.03 3 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.06 0.28 0.17 -0.03 -0.15 -0.09 0.04 0.19 0.11 8 1 -0.02 0.00 -0.10 0.11 0.00 0.64 0.07 0.00 0.39 9 1 -0.02 0.00 0.10 -0.11 0.00 0.64 0.07 0.00 -0.39 10 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.37 11 1 0.06 -0.28 -0.17 0.03 -0.15 -0.09 0.04 -0.19 -0.11 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.37 13 1 -0.05 0.24 -0.14 -0.03 0.15 -0.09 0.03 -0.16 0.10 14 1 0.00 0.02 0.38 0.00 0.00 0.06 0.00 -0.02 -0.34 15 1 0.00 -0.02 -0.38 0.00 0.00 0.06 0.00 0.02 0.34 16 1 -0.05 -0.24 0.14 0.03 0.15 -0.09 0.03 0.16 -0.10 37 38 39 A A A Frequencies -- 3317.8742 3324.9742 3380.0431 Red. masses -- 1.0557 1.0641 1.1151 Frc consts -- 6.8474 6.9315 7.5057 IR Inten -- 30.9647 1.2476 0.0086 Raman Activ -- 1.1214 360.4142 23.4514 Depolar (P) -- 0.2124 0.0782 0.7500 Depolar (U) -- 0.3504 0.1450 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 -0.02 -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 0.02 0.04 7 1 -0.06 -0.28 -0.17 0.06 0.28 0.16 0.07 0.31 0.18 8 1 0.00 0.00 0.02 0.04 0.00 0.22 0.00 0.00 -0.01 9 1 0.00 0.00 0.02 -0.04 0.00 0.22 0.00 0.00 0.01 10 1 0.00 -0.02 0.35 0.00 0.02 -0.37 0.00 0.02 -0.28 11 1 0.06 -0.28 -0.17 -0.06 0.28 0.16 0.07 -0.31 -0.18 12 1 0.00 -0.02 0.35 0.00 0.02 -0.37 0.00 -0.02 0.28 13 1 0.06 -0.30 0.18 0.05 -0.25 0.15 -0.08 0.36 -0.20 14 1 0.00 -0.02 -0.38 0.00 -0.02 -0.34 0.00 -0.03 -0.32 15 1 0.00 -0.02 -0.38 0.00 -0.02 -0.34 0.00 0.03 0.32 16 1 -0.06 -0.30 0.18 -0.05 -0.25 0.15 -0.08 -0.36 0.20 40 41 42 A A A Frequencies -- 3384.1566 3397.1337 3403.9732 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5223 7.5744 7.6043 IR Inten -- 1.5330 12.4729 40.1341 Raman Activ -- 35.9325 92.2391 97.4003 Depolar (P) -- 0.7500 0.7495 0.6070 Depolar (U) -- 0.8571 0.8568 0.7555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.00 -0.02 -0.04 0.01 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 0.00 0.02 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.00 -0.02 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 0.00 -0.02 -0.04 -0.01 0.02 0.04 7 1 0.07 0.35 0.19 0.06 0.30 0.16 -0.07 -0.31 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 -0.01 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 -0.01 0.02 0.00 -0.13 10 1 0.00 0.03 -0.32 0.00 -0.03 0.32 0.00 0.03 -0.36 11 1 0.07 -0.35 -0.19 -0.06 0.30 0.16 0.07 -0.31 -0.17 12 1 0.00 -0.03 0.32 0.00 -0.03 0.32 0.00 0.03 -0.36 13 1 0.06 -0.30 0.17 -0.07 0.33 -0.18 -0.06 0.29 -0.16 14 1 0.00 0.03 0.28 0.00 -0.03 -0.35 0.00 -0.03 -0.32 15 1 0.00 -0.03 -0.28 0.00 -0.03 -0.35 0.00 -0.03 -0.32 16 1 0.06 0.30 -0.17 0.07 0.33 -0.18 0.06 0.29 -0.16 ------------------- - 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 -- 397.98954 479.95235 758.15087 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18046 0.11424 Rotational constants (GHZ): 4.53464 3.76025 2.38045 1 imaginary frequencies ignored. Zero-point vibrational energy 398773.3 (Joules/Mol) 95.30911 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.68 549.84 568.65 635.41 660.47 (Kelvin) 660.78 710.67 1235.07 1245.93 1254.59 1274.66 1411.84 1561.37 1591.13 1610.51 1627.60 1670.22 1672.95 1710.00 1724.08 1753.31 2010.16 2018.71 2039.64 2049.13 2278.06 2301.94 2404.94 2427.56 2427.73 2515.09 4750.81 4752.69 4758.29 4761.19 4773.67 4783.89 4863.12 4869.04 4887.71 4897.55 Zero-point correction= 0.151885 (Hartree/Particle) Thermal correction to Energy= 0.157515 Thermal correction to Enthalpy= 0.158459 Thermal correction to Gibbs Free Energy= 0.123037 Sum of electronic and zero-point Energies= -231.450917 Sum of electronic and thermal Energies= -231.445287 Sum of electronic and thermal Enthalpies= -231.444342 Sum of electronic and thermal Free Energies= -231.479765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.842 21.562 74.553 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.065 15.600 8.950 Vibration 1 0.620 1.897 2.613 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.817 1.340 0.768 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.255282D-56 -56.592981 -130.310154 Total V=0 0.185781D+14 13.269001 30.553004 Vib (Bot) 0.641155D-69 -69.193037 -159.322856 Vib (Bot) 1 0.130830D+01 0.116707 0.268727 Vib (Bot) 2 0.472406D+00 -0.325685 -0.749917 Vib (Bot) 3 0.452531D+00 -0.344352 -0.792900 Vib (Bot) 4 0.390925D+00 -0.407907 -0.939241 Vib (Bot) 5 0.370813D+00 -0.430845 -0.992057 Vib (Bot) 6 0.370571D+00 -0.431129 -0.992711 Vib (Bot) 7 0.334525D+00 -0.475572 -1.095045 Vib (V=0) 0.466600D+01 0.668945 1.540302 Vib (V=0) 1 0.190059D+01 0.278888 0.642163 Vib (V=0) 2 0.118787D+01 0.074769 0.172163 Vib (V=0) 3 0.117438D+01 0.069807 0.160738 Vib (V=0) 4 0.113468D+01 0.054874 0.126353 Vib (V=0) 5 0.112250D+01 0.050185 0.115556 Vib (V=0) 6 0.112235D+01 0.050129 0.115427 Vib (V=0) 7 0.110159D+01 0.042019 0.096752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136226D+06 5.134259 11.822069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018128 0.000269503 -0.000171466 2 6 -0.000268526 -0.000325906 -0.000028030 3 6 0.000117689 0.000000325 0.000147802 4 6 -0.000135201 0.000088139 -0.000099221 5 6 -0.000091738 -0.000387693 0.000145222 6 6 0.000252163 0.000189053 0.000056333 7 1 -0.000049802 0.000023197 0.000013095 8 1 0.000098045 -0.000030071 0.000089697 9 1 -0.000090812 0.000035200 -0.000094493 10 1 -0.000000168 0.000051557 -0.000126193 11 1 -0.000006326 0.000008462 0.000055083 12 1 0.000136387 0.000004815 0.000007012 13 1 -0.000003560 -0.000003557 -0.000021235 14 1 -0.000005071 0.000046673 0.000005626 15 1 0.000010147 0.000041600 0.000020578 16 1 0.000018646 -0.000011296 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387693 RMS 0.000122592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320126 RMS 0.000064482 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07796 0.00294 0.00915 0.01566 0.01655 Eigenvalues --- 0.01704 0.03078 0.03119 0.03762 0.03994 Eigenvalues --- 0.04923 0.04998 0.05487 0.05887 0.06445 Eigenvalues --- 0.06457 0.06623 0.06646 0.06914 0.07541 Eigenvalues --- 0.08518 0.08744 0.10161 0.13074 0.13197 Eigenvalues --- 0.14247 0.16312 0.22099 0.38600 0.38607 Eigenvalues --- 0.38960 0.39098 0.39285 0.39618 0.39773 Eigenvalues --- 0.39810 0.39888 0.40194 0.40277 0.48043 Eigenvalues --- 0.48545 0.57803 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 -0.55544 0.55504 0.14992 0.14992 -0.14978 R5 D41 D6 D34 D21 1 -0.14978 0.11747 -0.11747 0.11743 -0.11742 Angle between quadratic step and forces= 73.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082415 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 0.00032 0.00000 0.00016 0.00016 2.61055 R2 4.04122 -0.00006 0.00000 0.00276 0.00276 4.04398 R3 2.02937 0.00003 0.00000 0.00007 0.00007 2.02944 R4 2.02983 0.00010 0.00000 0.00021 0.00021 2.03003 R5 2.61029 -0.00008 0.00000 0.00026 0.00026 2.61055 R6 2.03407 0.00002 0.00000 -0.00003 -0.00003 2.03404 R7 4.04535 0.00012 0.00000 -0.00136 -0.00136 4.04398 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61029 -0.00008 0.00000 0.00026 0.00026 2.61055 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61039 0.00032 0.00000 0.00016 0.00016 2.61055 R14 2.03407 0.00002 0.00000 -0.00003 -0.00003 2.03404 R15 2.02983 0.00010 0.00000 0.00020 0.00020 2.03003 R16 2.02937 0.00003 0.00000 0.00007 0.00007 2.02944 A1 1.80488 0.00001 0.00000 -0.00046 -0.00046 1.80442 A2 2.08802 0.00000 0.00000 0.00008 0.00008 2.08810 A3 2.07424 -0.00002 0.00000 0.00014 0.00014 2.07439 A4 1.76472 -0.00003 0.00000 -0.00066 -0.00066 1.76406 A5 1.59494 0.00006 0.00000 0.00019 0.00019 1.59512 A6 2.00137 0.00000 0.00000 0.00028 0.00028 2.00165 A7 2.12441 -0.00013 0.00000 -0.00062 -0.00062 2.12379 A8 2.04927 0.00008 0.00000 0.00063 0.00063 2.04989 A9 2.04914 0.00006 0.00000 0.00075 0.00075 2.04989 A10 1.80408 0.00002 0.00000 0.00034 0.00034 1.80442 A11 2.08779 0.00003 0.00000 0.00031 0.00031 2.08810 A12 2.07513 -0.00003 0.00000 -0.00075 -0.00075 2.07439 A13 1.76377 -0.00002 0.00000 0.00029 0.00029 1.76406 A14 1.59505 0.00000 0.00000 0.00008 0.00008 1.59512 A15 2.00161 0.00001 0.00000 0.00004 0.00004 2.00165 A16 1.80408 0.00002 0.00000 0.00034 0.00034 1.80442 A17 1.59504 0.00000 0.00000 0.00008 0.00008 1.59512 A18 1.76376 -0.00002 0.00000 0.00030 0.00030 1.76406 A19 2.07514 -0.00003 0.00000 -0.00075 -0.00075 2.07439 A20 2.08779 0.00003 0.00000 0.00031 0.00031 2.08810 A21 2.00161 0.00001 0.00000 0.00004 0.00004 2.00165 A22 2.12442 -0.00013 0.00000 -0.00063 -0.00063 2.12379 A23 2.04914 0.00006 0.00000 0.00076 0.00075 2.04989 A24 2.04926 0.00008 0.00000 0.00063 0.00063 2.04989 A25 1.80488 0.00001 0.00000 -0.00046 -0.00046 1.80442 A26 1.59493 0.00006 0.00000 0.00019 0.00019 1.59512 A27 1.76473 -0.00003 0.00000 -0.00067 -0.00067 1.76406 A28 2.07425 -0.00002 0.00000 0.00014 0.00014 2.07439 A29 2.08801 0.00000 0.00000 0.00009 0.00009 2.08810 A30 2.00137 0.00000 0.00000 0.00028 0.00028 2.00165 D1 1.12989 0.00004 0.00000 0.00026 0.00026 1.13015 D2 -1.63583 -0.00002 0.00000 -0.00218 -0.00218 -1.63800 D3 3.07280 0.00001 0.00000 -0.00085 -0.00085 3.07194 D4 0.30708 -0.00005 0.00000 -0.00329 -0.00329 0.30379 D5 -0.60126 -0.00003 0.00000 0.00026 0.00026 -0.60100 D6 2.91621 -0.00009 0.00000 -0.00217 -0.00217 2.91404 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.09658 0.00000 0.00000 -0.00011 -0.00011 -2.09669 D9 2.17106 -0.00001 0.00000 -0.00036 -0.00036 2.17070 D10 -2.17109 0.00001 0.00000 0.00039 0.00039 -2.17070 D11 2.01553 0.00001 0.00000 0.00027 0.00027 2.01580 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 2.09654 0.00000 0.00000 0.00014 0.00014 2.09669 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -2.01557 -0.00001 0.00000 -0.00023 -0.00023 -2.01580 D16 -1.12947 -0.00004 0.00000 -0.00067 -0.00067 -1.13015 D17 -3.07051 -0.00003 0.00000 -0.00143 -0.00143 -3.07194 D18 0.60162 -0.00004 0.00000 -0.00062 -0.00062 0.60100 D19 1.63627 0.00002 0.00000 0.00174 0.00174 1.63800 D20 -0.30477 0.00003 0.00000 0.00098 0.00098 -0.30379 D21 -2.91582 0.00002 0.00000 0.00179 0.00179 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09739 -0.00003 0.00000 -0.00070 -0.00070 2.09669 D24 -2.17010 -0.00002 0.00000 -0.00060 -0.00060 -2.17070 D25 2.17009 0.00002 0.00000 0.00061 0.00061 2.17070 D26 -2.01570 -0.00001 0.00000 -0.00010 -0.00010 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09739 0.00003 0.00000 0.00070 0.00070 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01570 0.00001 0.00000 0.00010 0.00010 2.01580 D31 1.12947 0.00004 0.00000 0.00068 0.00068 1.13015 D32 -1.63627 -0.00002 0.00000 -0.00173 -0.00173 -1.63800 D33 -0.60163 0.00004 0.00000 0.00063 0.00063 -0.60100 D34 2.91582 -0.00002 0.00000 -0.00178 -0.00178 2.91404 D35 3.07051 0.00003 0.00000 0.00144 0.00144 3.07194 D36 0.30477 -0.00003 0.00000 -0.00098 -0.00098 0.30379 D37 -1.12986 -0.00004 0.00000 -0.00029 -0.00029 -1.13015 D38 0.60129 0.00003 0.00000 -0.00029 -0.00029 0.60100 D39 -3.07277 -0.00001 0.00000 0.00083 0.00083 -3.07194 D40 1.63585 0.00002 0.00000 0.00215 0.00215 1.63800 D41 -2.91619 0.00009 0.00000 0.00215 0.00215 -2.91404 D42 -0.30706 0.00005 0.00000 0.00327 0.00327 -0.30379 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002977 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-7.489197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RHF|3-21G|C6H10|ECM10|30-Nov-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Req uired||0,1|C,0.9923965203,2.7962699384,1.5048289312|C,0.7526699271,1.4 580133612,1.7492796633|C,0.9183903761,0.4995435538,0.7685229455|C,-0.5 694528584,1.0135989166,-0.6822306839|C,-1.1790451141,2.1254247776,-0.1 34277228|C,-0.4939437537,3.3098030641,0.0555665464|H,0.7921708975,3.52 04103751,2.2721524371|H,0.1116955204,1.2127464997,2.5784950762|H,-2.06 37855842,1.9643722428,0.4572456879|H,0.2598237842,3.5922011107,-0.6556 722995|H,-0.9818652248,4.133324169,0.5423938503|H,1.7822015407,3.06619 43094,0.8287197613|H,0.659846152,-0.5220320842,0.9755956067|H,1.703638 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EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 14:29:50 2012.