Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74114/Gau-5461.inp -scrdir=/home/scan-user-1/run/74114/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5462. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 9-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4001667.cx1b/rwf ------------------------------------------ # 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 -0.26197 -0.99072 -2.83659 H -0.06752 -0.7691 -3.88268 H -0.39777 -2.03977 -2.57987 C -0.33588 -0.02951 -1.91526 H -0.19097 1.00861 -2.22096 C -0.5918 -0.24847 -0.44927 H -1.47286 0.2979 -0.08233 H -0.7477 -1.30472 -0.19314 C 0.71778 0.32847 0.14134 H 1.28565 -0.40891 0.72388 H 0.51632 1.17425 0.81477 C 1.4156 0.74211 -1.12535 H 0.89589 1.48743 -1.73079 C 2.58443 0.26328 -1.55288 H 3.13871 -0.48175 -0.98494 H 3.03605 0.5982 -2.48299 --------------------------------------- Cope rearrangement boat TS optimisation --------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.60779 0.25552 0.45649 H 1.48885 -0.29085 0.08955 H 0.7637 1.31177 0.20036 C 0.35188 0.03656 1.92248 H 0.20696 -1.00156 2.22818 C 0.27796 0.99777 2.84381 H 0.08352 0.77615 3.8899 H 0.41377 2.04682 2.58708 C -2.56844 -0.25623 1.5601 H -3.02005 -0.59115 2.4902 H -3.12271 0.4888 0.99216 C -1.3996 -0.73507 1.13257 H -0.8799 -1.48038 1.73801 C -0.70179 -0.32143 -0.13412 H -0.50032 -1.1672 -0.80756 H -1.26965 0.41596 -0.71667 Iteration 1 RMS(Cart)= 0.09387837 RMS(Int)= 0.98756252 Iteration 2 RMS(Cart)= 0.05278209 RMS(Int)= 0.98037007 Iteration 3 RMS(Cart)= 0.04984831 RMS(Int)= 0.97603856 Iteration 4 RMS(Cart)= 0.04533002 RMS(Int)= 0.97393403 Iteration 5 RMS(Cart)= 0.03987816 RMS(Int)= 0.97366420 Iteration 6 RMS(Cart)= 0.03540170 RMS(Int)= 0.97473655 Iteration 7 RMS(Cart)= 0.03241257 RMS(Int)= 0.97595812 Iteration 8 RMS(Cart)= 0.01736077 RMS(Int)= 0.97700797 Iteration 9 RMS(Cart)= 0.00648134 RMS(Int)= 0.97746425 Iteration 10 RMS(Cart)= 0.00525309 RMS(Int)= 0.97766173 Iteration 11 RMS(Cart)= 0.00432900 RMS(Int)= 0.97777072 Iteration 12 RMS(Cart)= 0.00358179 RMS(Int)= 0.97784679 Iteration 13 RMS(Cart)= 0.00295837 RMS(Int)= 0.97790747 Iteration 14 RMS(Cart)= 0.00243676 RMS(Int)= 0.97795818 Iteration 15 RMS(Cart)= 0.00200166 RMS(Int)= 0.97800079 Iteration 16 RMS(Cart)= 0.00164034 RMS(Int)= 0.97803627 Iteration 17 RMS(Cart)= 0.00134160 RMS(Int)= 0.97806546 Iteration 18 RMS(Cart)= 0.00109557 RMS(Int)= 0.97808920 Iteration 19 RMS(Cart)= 0.00089359 RMS(Int)= 0.97810833 Iteration 20 RMS(Cart)= 0.00072820 RMS(Int)= 0.97812364 Iteration 21 RMS(Cart)= 0.00059304 RMS(Int)= 0.97813581 Iteration 22 RMS(Cart)= 0.00048275 RMS(Int)= 0.97814545 Iteration 23 RMS(Cart)= 0.00039287 RMS(Int)= 0.97815306 Iteration 24 RMS(Cart)= 0.00031967 RMS(Int)= 0.97815906 Iteration 25 RMS(Cart)= 0.00026009 RMS(Int)= 0.97816377 Iteration 26 RMS(Cart)= 0.00021163 RMS(Int)= 0.97816748 Iteration 27 RMS(Cart)= 0.00017221 RMS(Int)= 0.97817040 Iteration 28 RMS(Cart)= 0.00014016 RMS(Int)= 0.97817269 Iteration 29 RMS(Cart)= 0.00011409 RMS(Int)= 0.97817449 Iteration 30 RMS(Cart)= 0.00009290 RMS(Int)= 0.97817592 Iteration 31 RMS(Cart)= 0.00007566 RMS(Int)= 0.97817704 Iteration 32 RMS(Cart)= 0.00006164 RMS(Int)= 0.97817792 Iteration 33 RMS(Cart)= 0.00005023 RMS(Int)= 0.97817862 Iteration 34 RMS(Cart)= 0.00004095 RMS(Int)= 0.97817918 Iteration 35 RMS(Cart)= 0.00003340 RMS(Int)= 0.97817962 Iteration 36 RMS(Cart)= 0.00002725 RMS(Int)= 0.97817997 Iteration 37 RMS(Cart)= 0.00002224 RMS(Int)= 0.97818024 Iteration 38 RMS(Cart)= 0.00001816 RMS(Int)= 0.97818047 Iteration 39 RMS(Cart)= 0.00001483 RMS(Int)= 0.97818065 Iteration 40 RMS(Cart)= 0.00001212 RMS(Int)= 0.97818079 Iteration 41 RMS(Cart)= 0.00000991 RMS(Int)= 0.97818090 Iteration 42 RMS(Cart)= 0.00000811 RMS(Int)= 0.97818099 Iteration 43 RMS(Cart)= 0.00000664 RMS(Int)= 0.97818107 Iteration 44 RMS(Cart)= 0.00000543 RMS(Int)= 0.97818113 Iteration 45 RMS(Cart)= 0.00000445 RMS(Int)= 0.97818118 Iteration 46 RMS(Cart)= 0.00000365 RMS(Int)= 0.97818121 Iteration 47 RMS(Cart)= 0.00000299 RMS(Int)= 0.97818125 Iteration 48 RMS(Cart)= 0.00000245 RMS(Int)= 0.97818127 Iteration 49 RMS(Cart)= 0.00000201 RMS(Int)= 0.97818129 Iteration 50 RMS(Cart)= 0.00000165 RMS(Int)= 0.97818131 Iteration 51 RMS(Cart)= 0.00000136 RMS(Int)= 0.97818132 Iteration 52 RMS(Cart)= 0.00000112 RMS(Int)= 0.97818134 Iteration 53 RMS(Cart)= 0.00000092 RMS(Int)= 0.97818134 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.97818135 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.97818136 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.97818136 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.97818137 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.97818137 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.97818137 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.97818138 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.97818138 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.97818138 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0538 2.0660 0.0122 0.0122 1.0000 2 2.0570 2.0659 0.0090 0.0090 3 2.5200 2.6942 0.1613 0.1742 1.0803 4 6.3587 4.6555 -1.7166 -1.7032 0.9922 5 2.0633 2.0633 0.0000 0.0000 6 2.8425 2.6869 -0.1613 -0.1556 0.9647 7 2.0782 2.0660 -0.0122 -0.0122 1.0000 8 2.0749 2.0659 -0.0090 -0.0090 9 2.9255 4.6286 1.7166 1.7030 0.9921 10 2.0749 2.0644 -0.0105 -0.0105 1.0000 11 2.0782 2.0676 -0.0106 -0.0106 1.0000 12 2.8425 2.6799 -0.1613 -0.1626 1.0082 13 2.0633 2.0633 0.0000 0.0000 14 2.5200 2.6639 0.1613 0.1440 0.8927 15 2.0570 2.0676 0.0106 0.0106 1.0000 16 2.0538 2.0644 0.0105 0.0105 1.0000 17 2.0329 2.0147 -0.0859 -0.0182 0.2117 18 2.1270 2.1185 -0.0782 -0.0085 0.1086 19 1.7111 1.7418 0.1168 0.0307 0.2624 20 2.1233 2.1105 -0.0751 -0.0128 0.1701 21 1.9549 1.8712 0.0081 -0.0837 22 1.0641 1.3702 0.3406 0.3061 0.8986 23 2.0766 2.0494 -0.0285 -0.0272 0.9531 24 2.1869 2.1855 0.0000 -0.0014 25 2.0196 2.0482 0.0285 0.0287 1.0052 26 1.9705 2.0815 0.0782 0.1109 1.4182 27 1.9731 2.0438 0.0751 0.0707 0.9409 28 1.7453 1.4392 -0.3406 -0.3061 0.8986 29 1.8612 1.9163 0.0859 0.0551 0.6420 30 1.9447 1.8927 -0.1168 -0.0520 0.4454 31 1.9710 2.0456 -0.0081 0.0745 32 1.9710 1.7944 -0.1300 -0.1766 1.3591 33 1.9447 1.9213 0.0051 -0.0234 34 1.7453 1.3914 -0.3406 -0.3539 1.0390 35 1.8612 1.8585 0.0859 -0.0027 -0.0311 36 1.9731 2.1757 0.0769 0.2026 2.6332 37 1.9705 2.1771 0.0764 0.2066 2.7046 38 2.0196 2.0343 0.0285 0.0148 0.5178 39 2.1869 2.2004 0.0000 0.0135 40 2.0766 2.0480 -0.0285 -0.0286 1.0038 41 1.0641 1.4501 0.3406 0.3860 1.1333 42 1.9549 1.9259 -0.0051 -0.0290 43 1.7111 1.7982 0.1300 0.0871 0.6704 44 2.1233 2.1673 -0.0764 0.0440 -0.5756 45 2.1270 2.1653 -0.0769 0.0384 -0.4986 46 2.0329 1.8470 -0.0859 -0.1859 2.1652 47 -0.0063 -0.3986 -0.5018 -0.3923 0.7817 48 -3.1345 2.7465 2.6396 5.8810 2.2280 49 3.1399 3.0547 -3.1323 -0.0852 0.0272 50 0.0117 -0.0834 0.0091 -0.0951 51 1.4071 1.2516 -0.1744 -0.1555 0.8914 52 -1.7210 -1.8865 -0.1746 -0.1654 0.9474 53 2.1310 2.1154 -0.0220 -0.0156 0.7123 54 -2.1445 -2.0044 1.0723 0.1401 0.1307 55 0.0000 -0.0390 -1.0472 -0.0390 0.0373 56 -2.0076 -2.0621 -0.0470 -0.0544 1.1573 57 0.0000 0.1013 1.0472 0.1013 0.0968 58 2.1445 2.0667 -1.0723 -0.0778 0.0726 59 0.0000 0.0163 0.0000 0.0163 60 2.0076 2.1797 -2.0474 0.1720 -0.0840 61 -2.1310 -2.1382 2.1164 -0.0071 -0.0034 62 -2.1447 -2.5096 2.6396 -0.3649 -0.1383 63 -0.0299 -0.1311 0.0091 -0.1012 64 2.0703 1.9068 -0.1746 -0.1635 0.9363 65 1.0099 0.6354 -0.5018 -0.3745 0.7463 66 3.1248 3.0140 -3.1323 -0.1107 0.0354 67 -1.0582 -1.2313 -0.1744 -0.1731 0.9921 68 -2.1017 -2.1462 2.1164 -0.0445 -0.0210 69 2.0871 2.1623 -2.0474 0.0751 -0.0367 70 0.0000 0.0087 0.0000 0.0087 71 2.0944 2.0706 -1.0472 -0.0238 0.0227 72 0.0000 0.0958 1.0723 0.0958 0.0894 73 -2.0871 -2.0577 -0.0220 0.0294 -1.3391 74 0.0000 -0.1102 -1.0723 -0.1102 0.1028 75 -2.0944 -2.0849 1.0472 0.0095 0.0091 76 2.1017 2.0447 -0.0470 -0.0570 1.2114 77 1.0582 1.2390 0.1744 0.1807 1.0361 78 -2.0703 -1.8685 0.1746 0.2018 1.1554 79 -3.1248 2.9589 1.5592 6.0837 3.9018 80 0.0299 -0.1486 -1.5822 -0.1784 0.1128 81 -1.0099 -0.6354 2.0749 0.3745 0.1805 82 2.1447 2.5403 -1.0665 0.3956 -0.3709 83 1.7210 1.8834 0.1746 0.1624 0.9299 84 -0.0117 -0.0353 -1.0665 -0.0236 0.0221 85 3.1345 -2.6356 -1.5822 -5.7701 3.6469 86 -1.4071 -1.2238 0.1744 0.1833 1.0506 87 -3.1399 3.1406 2.0749 6.2804 3.0269 88 0.0063 0.5403 1.5592 0.5340 0.3425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R2 R(1,3) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R3 R(1,4) 1.4257 1.3335 1.5042 estimate D2E/DX2 ! ! R4 R(1,14) 2.4636 3.3649 1.5481 estimate D2E/DX2 ! ! R5 R(4,5) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(4,6) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R7 R(6,7) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(6,8) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(6,9) 2.4493 1.5481 3.3649 estimate D2E/DX2 ! ! R10 R(9,10) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R11 R(9,11) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R12 R(9,12) 1.4181 1.5042 1.3335 estimate D2E/DX2 ! ! R13 R(12,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(12,14) 1.4097 1.3335 1.5042 estimate D2E/DX2 ! ! R15 R(14,15) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R16 R(14,16) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.4359 116.4775 106.6392 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.3791 121.866 112.9029 estimate D2E/DX2 ! ! A3 A(2,1,14) 99.7961 98.0399 111.4237 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.9243 121.6561 113.0503 estimate D2E/DX2 ! ! A5 A(3,1,14) 107.2127 112.0072 112.9314 estimate D2E/DX2 ! ! A6 A(4,1,14) 78.5046 60.9664 100.0 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.4242 118.9824 115.7126 estimate D2E/DX2 ! ! A8 A(1,4,6) 125.2195 125.3009 125.3009 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.356 115.7126 118.9824 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.2584 112.9029 121.866 estimate D2E/DX2 ! ! A11 A(4,6,8) 117.0989 113.0503 121.6561 estimate D2E/DX2 ! ! A12 A(4,6,9) 82.4619 100.0 60.9664 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.7971 106.6392 116.4775 estimate D2E/DX2 ! ! A14 A(7,6,9) 108.4434 111.4237 98.0399 estimate D2E/DX2 ! ! A15 A(8,6,9) 117.2016 112.9314 112.0072 estimate D2E/DX2 ! ! A16 A(6,9,10) 102.8118 112.9314 98.0399 estimate D2E/DX2 ! ! A17 A(6,9,11) 110.0846 111.4237 112.0072 estimate D2E/DX2 ! ! A18 A(6,9,12) 79.7214 100.0 60.9664 estimate D2E/DX2 ! ! A19 A(10,9,11) 106.4863 106.6392 116.4775 estimate D2E/DX2 ! ! A20 A(10,9,12) 124.6571 113.0503 121.866 estimate D2E/DX2 ! ! A21 A(11,9,12) 124.7398 112.9029 121.6561 estimate D2E/DX2 ! ! A22 A(9,12,13) 116.5591 115.7126 118.9824 estimate D2E/DX2 ! ! A23 A(9,12,14) 126.0725 125.3009 125.3009 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.3413 118.9824 115.7126 estimate D2E/DX2 ! ! A25 A(1,14,12) 83.0847 60.9664 100.0 estimate D2E/DX2 ! ! A26 A(1,14,15) 110.3462 112.0072 111.4237 estimate D2E/DX2 ! ! A27 A(1,14,16) 103.0317 98.0399 112.9314 estimate D2E/DX2 ! ! A28 A(12,14,15) 124.1754 121.6561 112.9029 estimate D2E/DX2 ! ! A29 A(12,14,16) 124.0639 121.866 113.0503 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.8268 116.4775 106.6392 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -22.8379 -0.3631 -57.8652 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 157.3623 -179.5931 122.8824 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 175.0206 179.9017 -179.0358 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -4.7793 0.6717 1.7117 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 71.7125 80.6218 60.6331 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -108.0873 -98.6083 -118.6193 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 121.2039 122.1001 119.5835 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -114.8426 -122.8709 0.0 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -2.2363 0.0 -119.9993 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -118.1468 -115.029 -120.4172 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 5.8067 0.0 119.9993 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 118.413 122.8709 0.0 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 0.9319 0.0 0.0 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 124.8855 115.029 -119.5835 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -122.5083 -122.1001 120.4172 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -143.7915 -122.8824 179.5931 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -7.5089 -1.7117 -0.6717 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 109.2513 118.6193 98.6083 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 36.4086 57.8652 0.3631 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 172.6912 179.0358 -179.9017 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -70.5487 -60.6331 -80.6218 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -122.9687 -120.4172 122.1001 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 123.8883 119.5835 -115.029 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 0.4981 0.0 0.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 118.6347 119.9993 0.0 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 5.4917 0.0 122.8709 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -117.8985 -119.5835 -122.1001 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -6.3132 0.0 -122.8709 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -119.4562 -119.9993 0.0 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 117.1536 120.4172 115.029 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 70.9886 60.6331 80.6218 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -107.0588 -118.6193 -98.6083 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 169.5349 -179.0358 -0.3631 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -8.5124 1.7117 -179.5931 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -36.4065 -57.8652 179.9017 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 145.5462 122.8824 0.6717 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 107.9125 98.6083 118.6193 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -2.0248 -0.6717 -122.8824 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -151.0071 179.5931 -1.7117 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -70.1212 -80.6218 -60.6331 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 179.9414 -179.9017 57.8652 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 30.9591 0.3631 179.0358 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 0.179374 -0.944741 -2.753451 2 1 0 0.312803 -0.683182 -3.806577 3 1 0 0.191958 -2.014870 -2.530178 4 6 0 -0.344684 -0.006863 -1.816240 5 1 0 -0.253609 1.053255 -2.061197 6 6 0 -0.973215 -0.341415 -0.585506 7 1 0 -1.814937 0.261384 -0.234183 8 1 0 -1.173038 -1.400115 -0.400003 9 6 0 1.090238 0.589226 0.350056 10 1 0 1.477962 -0.236749 0.950727 11 1 0 0.854839 1.397556 1.048838 12 6 0 1.338562 0.765085 -1.035055 13 1 0 0.748842 1.530550 -1.543427 14 6 0 2.243974 0.019642 -1.817206 15 1 0 2.889161 -0.771650 -1.423890 16 1 0 2.755726 0.410161 -2.699801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093245 1.848564 0.000000 4 C 1.425699 2.202530 2.197677 0.000000 5 H 2.158397 2.526338 3.135580 1.091855 0.000000 6 C 2.528329 3.485103 2.817770 1.421859 2.154206 7 H 3.432014 4.263975 3.805332 2.176351 2.530372 8 H 2.752290 3.785031 2.603610 2.152452 3.102248 9 C 3.579732 4.415995 3.985470 2.665926 2.799176 10 H 3.988549 4.918215 4.114879 3.321294 3.705960 11 H 4.516637 5.310209 4.989330 3.408800 3.319566 12 C 2.687025 3.291047 3.358310 2.009843 1.915990 13 H 2.813453 3.195714 3.722070 1.906270 1.225073 14 C 2.463568 2.860241 2.976297 2.588794 2.714003 15 H 3.023349 3.510362 3.169286 3.346131 3.689640 16 H 2.911397 2.896243 3.533052 3.250713 3.142847 6 7 8 9 10 6 C 0.000000 7 H 1.093293 0.000000 8 H 1.093245 1.788885 0.000000 9 C 2.449328 2.981418 3.105235 0.000000 10 H 2.894691 3.534873 3.194635 1.092415 0.000000 11 H 3.006141 3.172496 3.746783 1.094124 1.751816 12 C 2.602067 3.292365 3.376317 1.418141 2.228550 13 H 2.717968 3.146087 3.686440 2.141943 3.142573 14 C 3.463777 4.363388 3.962341 2.520427 2.883395 15 H 3.975669 4.960958 4.236128 2.869668 2.813612 16 H 4.352024 5.195418 4.899118 3.479589 3.921420 11 12 13 14 15 11 H 0.000000 12 C 2.230833 0.000000 13 H 2.597837 1.091855 0.000000 14 C 3.470237 1.409686 2.143180 0.000000 15 H 3.867597 2.217455 3.145693 1.094124 0.000000 16 H 4.317477 2.214882 2.572948 1.092415 1.744256 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 1.589248 0.827719 0.197021 2 1 0 2.034238 1.630722 -0.396663 3 1 0 1.907959 0.784299 1.241876 4 6 0 0.952958 -0.287959 -0.421861 5 1 0 0.583518 -0.154748 -1.440643 6 6 0 0.757205 -1.559739 0.183067 7 1 0 0.835408 -2.461115 -0.430689 8 1 0 1.234261 -1.729035 1.152056 9 6 0 -1.581840 -0.833209 0.198352 10 1 0 -1.848132 -0.896120 1.255943 11 1 0 -2.206017 -1.565078 -0.323066 12 6 0 -0.971697 0.290932 -0.414148 13 1 0 -0.602569 0.151733 -1.432243 14 6 0 -0.765605 1.551338 0.182608 15 1 0 -1.089498 1.812591 1.194511 16 1 0 -0.730782 2.492257 -0.371314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2699994 3.7675519 2.3045568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0546075592 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=4687468. SCF Done: E(RHF) = -231.410477420 A.U. after 17 cycles Convg = 0.2187D-08 -V/T = 2.0027 ********************************************************************** 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 -- -11.18496 -11.18153 -11.18038 -11.17723 -11.17608 Alpha occ. eigenvalues -- -11.16930 -1.10660 -1.01419 -0.92364 -0.87918 Alpha occ. eigenvalues -- -0.82438 -0.71702 -0.66371 -0.60885 -0.60327 Alpha occ. eigenvalues -- -0.57131 -0.53723 -0.53177 -0.50853 -0.48300 Alpha occ. eigenvalues -- -0.44160 -0.26261 -0.25490 Alpha virt. eigenvalues -- 0.09304 0.10997 0.23750 0.29409 0.30351 Alpha virt. eigenvalues -- 0.31290 0.34610 0.34904 0.35719 0.35823 Alpha virt. eigenvalues -- 0.36612 0.38925 0.48699 0.50467 0.54468 Alpha virt. eigenvalues -- 0.58272 0.62543 0.82613 0.86958 0.94534 Alpha virt. eigenvalues -- 0.97351 0.98377 1.02073 1.03043 1.04047 Alpha virt. eigenvalues -- 1.05198 1.05797 1.11815 1.15409 1.21311 Alpha virt. eigenvalues -- 1.23284 1.25442 1.26214 1.30706 1.30952 Alpha virt. eigenvalues -- 1.33577 1.34935 1.35634 1.35884 1.37690 Alpha virt. eigenvalues -- 1.43087 1.44910 1.59511 1.60974 1.67197 Alpha virt. eigenvalues -- 1.76238 1.77458 2.04202 2.10850 2.30670 Alpha virt. eigenvalues -- 2.93865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263621 0.388140 0.391778 0.487111 -0.044431 -0.070058 2 H 0.388140 0.464989 -0.023113 -0.046400 -0.000606 0.001755 3 H 0.391778 -0.023113 0.466657 -0.048985 0.001851 0.000555 4 C 0.487111 -0.046400 -0.048985 5.813955 0.421359 0.440978 5 H -0.044431 -0.000606 0.001851 0.421359 0.503735 -0.045286 6 C -0.070058 0.001755 0.000555 0.440978 -0.045286 5.287491 7 H 0.002016 -0.000050 -0.000011 -0.048766 -0.002186 0.389262 8 H -0.000252 0.000030 0.001595 -0.055670 0.002357 0.392522 9 C -0.002349 -0.000027 0.000093 -0.046171 0.002917 0.058251 10 H 0.000148 0.000001 -0.000018 0.000981 -0.000097 -0.002576 11 H -0.000022 0.000000 0.000001 0.000464 0.000036 -0.000561 12 C -0.053039 0.000744 0.000942 -0.486841 -0.051137 -0.059594 13 H 0.003803 0.000064 -0.000094 -0.043501 -0.028048 0.001318 14 C 0.009639 -0.000395 -0.001373 -0.057877 0.000331 -0.004672 15 H -0.000011 0.000006 -0.000174 0.001050 -0.000092 0.000101 16 H -0.000737 -0.000109 0.000023 0.000670 0.000186 -0.000021 7 8 9 10 11 12 1 C 0.002016 -0.000252 -0.002349 0.000148 -0.000022 -0.053039 2 H -0.000050 0.000030 -0.000027 0.000001 0.000000 0.000744 3 H -0.000011 0.001595 0.000093 -0.000018 0.000001 0.000942 4 C -0.048766 -0.055670 -0.046171 0.000981 0.000464 -0.486841 5 H -0.002186 0.002357 0.002917 -0.000097 0.000036 -0.051137 6 C 0.389262 0.392522 0.058251 -0.002576 -0.000561 -0.059594 7 H 0.484627 -0.031624 -0.001658 0.000043 -0.000122 0.000337 8 H -0.031624 0.490179 0.000151 -0.000205 0.000010 0.001427 9 C -0.001658 0.000151 5.220370 0.386301 0.384107 0.463744 10 H 0.000043 -0.000205 0.386301 0.475657 -0.034412 -0.043523 11 H -0.000122 0.000010 0.384107 -0.034412 0.474411 -0.040670 12 C 0.000337 0.001427 0.463744 -0.043523 -0.040670 5.802052 13 H 0.000260 -0.000117 -0.047120 0.001954 -0.001551 0.416708 14 C -0.000002 0.000122 -0.072075 0.000458 0.001548 0.495328 15 H 0.000001 -0.000012 0.000173 0.001048 0.000009 -0.043415 16 H 0.000000 0.000001 0.001793 0.000006 -0.000039 -0.042967 13 14 15 16 1 C 0.003803 0.009639 -0.000011 -0.000737 2 H 0.000064 -0.000395 0.000006 -0.000109 3 H -0.000094 -0.001373 -0.000174 0.000023 4 C -0.043501 -0.057877 0.001050 0.000670 5 H -0.028048 0.000331 -0.000092 0.000186 6 C 0.001318 -0.004672 0.000101 -0.000021 7 H 0.000260 -0.000002 0.000001 0.000000 8 H -0.000117 0.000122 -0.000012 0.000001 9 C -0.047120 -0.072075 0.000173 0.001793 10 H 0.001954 0.000458 0.001048 0.000006 11 H -0.001551 0.001548 0.000009 -0.000039 12 C 0.416708 0.495328 -0.043415 -0.042967 13 H 0.503768 -0.047849 0.001903 -0.001638 14 C -0.047849 5.263340 0.388394 0.385457 15 H 0.001903 0.388394 0.477918 -0.035700 16 H -0.001638 0.385457 -0.035700 0.478608 Mulliken atomic charges: 1 1 C -0.375358 2 H 0.214970 3 H 0.210275 4 C -0.332358 5 H 0.239112 6 C -0.389466 7 H 0.207876 8 H 0.199484 9 C -0.348499 10 H 0.214234 11 H 0.216793 12 C -0.360096 13 H 0.240140 14 C -0.360375 15 H 0.208802 16 H 0.214467 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049887 4 C -0.093246 6 C 0.017894 9 C 0.082528 12 C -0.119957 14 C 0.062894 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 607.8764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1062 Y= 0.2772 Z= -0.2621 Tot= 0.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2543 YY= -37.3165 ZZ= -37.0971 XY= 2.0760 XZ= -0.0156 YZ= 0.2002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3650 YY= 1.5728 ZZ= 1.7922 XY= 2.0760 XZ= -0.0156 YZ= 0.2002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0675 YYY= 3.3191 ZZZ= 0.4631 XYY= 0.0669 XXY= -1.9549 XXZ= 5.4528 XZZ= 0.3314 YZZ= 0.2537 YYZ= -1.2340 XYZ= -2.1450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.6570 YYYY= -331.4052 ZZZZ= -91.4431 XXXY= 26.0971 XXXZ= 1.2735 YYYX= -5.2506 YYYZ= 1.5690 ZZZX= -0.0085 ZZZY= 0.6058 XXYY= -114.3993 XXZZ= -78.3580 YYZZ= -72.6793 XXYZ= -0.6331 YYXZ= -1.7558 ZZXY= 0.9500 N-N= 2.260546075592D+02 E-N=-9.897153141575D+02 KE= 2.307876921811D+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 -0.028021131 0.028039727 0.033894245 2 1 0.007188824 0.003323555 0.017646334 3 1 -0.001312097 0.015094564 0.000948063 4 6 -0.119764714 -0.088427068 -0.071224111 5 1 -0.055505010 -0.042557540 -0.023511537 6 6 -0.001977093 -0.004076094 -0.038002117 7 1 0.022491339 0.006887914 0.002846414 8 1 0.014267164 0.009205287 0.002235206 9 6 0.005385582 -0.009804499 -0.014781704 10 1 0.003527459 0.002001395 -0.021246153 11 1 -0.016374701 -0.002726197 -0.023771653 12 6 0.145455846 0.039585488 0.062000000 13 1 0.067462316 0.016410378 0.035000067 14 6 0.005589594 0.019790871 0.029772836 15 1 -0.020159746 0.005240819 0.008931959 16 1 -0.028253631 0.002011400 -0.000737849 ------------------------------------------------------------------- Cartesian Forces: Max 0.145455846 RMS 0.039585514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103261017 RMS 0.035560158 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 --- 0.00747 0.01751 0.01774 0.01946 0.03118 Eigenvalues --- 0.03236 0.03793 0.03854 0.04814 0.04988 Eigenvalues --- 0.05071 0.05308 0.05442 0.05817 0.07139 Eigenvalues --- 0.07427 0.07675 0.07707 0.08265 0.08553 Eigenvalues --- 0.08981 0.10102 0.10217 0.12515 0.15990 Eigenvalues --- 0.15998 0.17501 0.21935 0.34340 0.34340 Eigenvalues --- 0.34434 0.34435 0.34440 0.34440 0.34534 Eigenvalues --- 0.34535 0.34599 0.34599 0.37942 0.40206 Eigenvalues --- 0.42137 0.430671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D28 D25 D29 D12 D11 1 0.23315 0.22334 0.22231 0.22139 0.21997 D9 D8 D26 D30 D22 1 0.21959 0.21816 0.21250 0.20357 0.20239 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00391 -0.00391 0.02163 0.05308 2 R2 0.00287 -0.00287 -0.00056 0.01751 3 R3 0.06570 -0.06570 0.02303 0.01774 4 R4 -0.54930 0.54930 0.02301 0.01946 5 R5 0.00000 0.00000 0.06136 0.03118 6 R6 -0.04313 0.04313 0.02210 0.03236 7 R7 -0.00391 0.00391 -0.00363 0.03793 8 R8 -0.00287 0.00287 0.06938 0.03854 9 R9 0.54918 -0.54918 0.01074 0.04814 10 R10 -0.00338 0.00338 -0.00262 0.04988 11 R11 -0.00341 0.00341 -0.00263 0.05071 12 R12 -0.05971 0.05971 0.00079 0.00747 13 R13 0.00000 0.00000 0.00283 0.05442 14 R14 0.03715 -0.03715 0.00384 0.05817 15 R15 0.00341 -0.00341 0.00745 0.07139 16 R16 0.00338 -0.00338 -0.00171 0.07427 17 A1 -0.01156 0.01156 0.00341 0.07675 18 A2 -0.01243 0.01243 0.00039 0.07707 19 A3 0.02057 -0.02057 -0.00852 0.08265 20 A4 -0.00375 0.00375 -0.00411 0.08553 21 A5 -0.01925 0.01925 -0.01455 0.08981 22 A6 0.09001 -0.09001 -0.01620 0.10102 23 A7 -0.01411 0.01411 -0.07813 0.10217 24 A8 0.01021 -0.01021 -0.00448 0.12515 25 A9 0.00390 -0.00390 0.00144 0.15990 26 A10 0.03092 -0.03092 0.00404 0.15998 27 A11 0.02330 -0.02330 0.00208 0.17501 28 A12 -0.10326 0.10326 0.06072 0.21935 29 A13 0.01778 -0.01778 -0.00043 0.34340 30 A14 -0.01638 0.01638 -0.00924 0.34340 31 A15 0.01796 -0.01796 -0.00109 0.34434 32 A16 -0.09594 0.09594 -0.00987 0.34435 33 A17 0.04400 -0.04400 -0.00109 0.34440 34 A18 -0.10602 0.10602 -0.00910 0.34440 35 A19 -0.07332 0.07332 -0.00004 0.34534 36 A20 0.06805 -0.06805 -0.00844 0.34535 37 A21 0.08051 -0.08051 -0.02061 0.34599 38 A22 0.00304 -0.00304 -0.02034 0.34599 39 A23 0.00861 -0.00861 -0.01089 0.37942 40 A24 -0.01203 0.01203 -0.02199 0.40206 41 A25 0.12870 -0.12870 -0.03574 0.42137 42 A26 0.01430 -0.01430 -0.06232 0.43067 43 A27 0.05638 -0.05638 0.000001000.00000 44 A28 0.02769 -0.02769 0.000001000.00000 45 A29 0.01986 -0.01986 0.000001000.00000 46 A30 -0.13870 0.13870 0.000001000.00000 47 D1 -0.13169 0.13169 0.000001000.00000 48 D2 -0.13257 0.13257 0.000001000.00000 49 D3 -0.02298 0.02298 0.000001000.00000 50 D4 -0.02386 0.02386 0.000001000.00000 51 D5 -0.05184 0.05184 0.000001000.00000 52 D6 -0.05272 0.05272 0.000001000.00000 53 D7 -0.00225 0.00225 0.000001000.00000 54 D8 0.07593 -0.07593 0.000001000.00000 55 D9 -0.04844 0.04844 0.000001000.00000 56 D10 -0.01302 0.01302 0.000001000.00000 57 D11 0.06515 -0.06515 0.000001000.00000 58 D12 -0.05922 0.05922 0.000001000.00000 59 D13 0.00593 -0.00593 0.000001000.00000 60 D14 0.08411 -0.08411 0.000001000.00000 61 D15 -0.04026 0.04026 0.000001000.00000 62 D16 -0.12936 0.12936 0.000001000.00000 63 D17 -0.02582 0.02582 0.000001000.00000 64 D18 -0.05527 0.05527 0.000001000.00000 65 D19 -0.13021 0.13021 0.000001000.00000 66 D20 -0.02667 0.02667 0.000001000.00000 67 D21 -0.05612 0.05612 0.000001000.00000 68 D22 -0.04912 0.04912 0.000001000.00000 69 D23 0.06409 -0.06409 0.000001000.00000 70 D24 0.01106 -0.01106 0.000001000.00000 71 D25 -0.04947 0.04947 0.000001000.00000 72 D26 0.06373 -0.06373 0.000001000.00000 73 D27 0.01070 -0.01070 0.000001000.00000 74 D28 -0.07334 0.07334 0.000001000.00000 75 D29 0.03986 -0.03986 0.000001000.00000 76 D30 -0.01317 0.01317 0.000001000.00000 77 D31 0.03820 -0.03820 0.000001000.00000 78 D32 0.05171 -0.05171 0.000001000.00000 79 D33 -0.15531 0.15531 0.000001000.00000 80 D34 -0.14181 0.14181 0.000001000.00000 81 D35 0.05348 -0.05348 0.000001000.00000 82 D36 0.06698 -0.06698 0.000001000.00000 83 D37 0.04909 -0.04909 0.000001000.00000 84 D38 -0.05881 0.05881 0.000001000.00000 85 D39 0.20294 -0.20294 0.000001000.00000 86 D40 0.06242 -0.06242 0.000001000.00000 87 D41 -0.04548 0.04548 0.000001000.00000 88 D42 0.21627 -0.21627 0.000001000.00000 RFO step: Lambda0=6.077835609D-02 Lambda=-1.21054291D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.121 Iteration 1 RMS(Cart)= 0.03729925 RMS(Int)= 0.00280168 Iteration 2 RMS(Cart)= 0.00395114 RMS(Int)= 0.00037327 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00037327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 -0.01533 0.00000 -0.00065 -0.00065 2.06537 R2 2.06593 -0.01460 0.00000 -0.00091 -0.00091 2.06502 R3 2.69418 -0.09382 0.00000 0.01191 0.01170 2.70588 R4 4.65547 0.10326 0.00000 -0.15250 -0.15247 4.50300 R5 2.06331 -0.04068 0.00000 -0.00528 -0.00528 2.05803 R6 2.68692 -0.05716 0.00000 -0.02116 -0.02116 2.66577 R7 2.06602 -0.01260 0.00000 -0.00298 -0.00298 2.06304 R8 2.06593 -0.01114 0.00000 -0.00244 -0.00244 2.06350 R9 4.62856 0.09002 0.00000 0.22584 0.22582 4.85438 R10 2.06436 -0.01194 0.00000 -0.00271 -0.00271 2.06165 R11 2.06759 -0.01367 0.00000 -0.00295 -0.00295 2.06464 R12 2.67990 -0.07321 0.00000 -0.02859 -0.02859 2.65131 R13 2.06331 -0.04123 0.00000 -0.00535 -0.00535 2.05796 R14 2.66392 -0.07526 0.00000 0.00467 0.00487 2.66879 R15 2.06759 -0.01247 0.00000 -0.00046 -0.00046 2.06714 R16 2.06436 -0.01192 0.00000 -0.00039 -0.00039 2.06398 A1 2.01474 0.00833 0.00000 -0.00260 -0.00273 2.01201 A2 2.11846 -0.00268 0.00000 -0.00522 -0.00586 2.11261 A3 1.74177 0.01391 0.00000 0.01088 0.01116 1.75293 A4 2.11053 -0.00802 0.00000 -0.00299 -0.00298 2.10754 A5 1.87121 -0.05054 0.00000 -0.01924 -0.01931 1.85191 A6 1.37016 0.04240 0.00000 0.04354 0.04346 1.41363 A7 2.04944 -0.03311 0.00000 -0.01013 -0.01016 2.03927 A8 2.18549 0.05592 0.00000 0.01181 0.01186 2.19735 A9 2.04825 -0.02288 0.00000 -0.00170 -0.00174 2.04651 A10 2.08145 -0.00771 0.00000 0.00914 0.00887 2.09032 A11 2.04376 -0.01220 0.00000 0.00518 0.00510 2.04886 A12 1.43923 0.04487 0.00000 -0.02306 -0.02335 1.41588 A13 1.91632 0.01647 0.00000 0.00943 0.00925 1.92557 A14 1.89269 0.01171 0.00000 -0.00296 -0.00281 1.88988 A15 2.04555 -0.05428 0.00000 -0.00783 -0.00771 2.03784 A16 1.79440 -0.05125 0.00000 -0.04605 -0.04507 1.74934 A17 1.92134 0.00670 0.00000 0.01689 0.01688 1.93822 A18 1.39140 0.04479 0.00000 -0.02432 -0.02422 1.36718 A19 1.85854 0.02053 0.00000 -0.02097 -0.02155 1.83699 A20 2.17568 -0.01086 0.00000 0.02089 0.01928 2.19496 A21 2.17712 -0.01339 0.00000 0.02474 0.02453 2.20165 A22 2.03434 -0.03080 0.00000 -0.00377 -0.00375 2.03059 A23 2.20038 0.05451 0.00000 0.01101 0.01089 2.21127 A24 2.04799 -0.02433 0.00000 -0.00757 -0.00753 2.04047 A25 1.45010 0.03981 0.00000 0.05623 0.05599 1.50610 A26 1.92590 -0.05367 0.00000 -0.00880 -0.00955 1.91635 A27 1.79824 0.01026 0.00000 0.02241 0.02216 1.82040 A28 2.16727 -0.01193 0.00000 0.00626 0.00574 2.17301 A29 2.16532 -0.00872 0.00000 0.00457 0.00271 2.16803 A30 1.84703 0.01879 0.00000 -0.04373 -0.04383 1.80320 D1 -0.39860 0.00268 0.00000 -0.04298 -0.04287 -0.44147 D2 2.74649 0.02665 0.00000 -0.03531 -0.03518 2.71131 D3 3.05469 0.01037 0.00000 -0.00093 -0.00092 3.05376 D4 -0.08341 0.03434 0.00000 0.00675 0.00677 -0.07664 D5 1.25162 0.04478 0.00000 -0.00337 -0.00335 1.24827 D6 -1.88648 0.06876 0.00000 0.00430 0.00434 -1.88214 D7 2.11541 0.00131 0.00000 -0.00042 0.00011 2.11552 D8 -2.00438 -0.00248 0.00000 0.02592 0.02624 -1.97814 D9 -0.03903 0.00233 0.00000 -0.01637 -0.01673 -0.05576 D10 -2.06205 -0.00239 0.00000 -0.00569 -0.00528 -2.06733 D11 0.10135 -0.00618 0.00000 0.02066 0.02085 0.12220 D12 2.06670 -0.00137 0.00000 -0.02164 -0.02212 2.04458 D13 0.01626 0.00249 0.00000 0.00285 0.00287 0.01914 D14 2.17966 -0.00130 0.00000 0.02920 0.02900 2.20866 D15 -2.13817 0.00350 0.00000 -0.01310 -0.01397 -2.15214 D16 -2.50963 -0.03039 0.00000 -0.05767 -0.05782 -2.56745 D17 -0.13105 -0.02816 0.00000 -0.02205 -0.02198 -0.15303 D18 1.90679 -0.06804 0.00000 -0.04200 -0.04195 1.86484 D19 0.63545 -0.00641 0.00000 -0.04999 -0.05008 0.58537 D20 3.01403 -0.00419 0.00000 -0.01436 -0.01424 2.99979 D21 -1.23131 -0.04407 0.00000 -0.03431 -0.03421 -1.26552 D22 -2.14621 0.00227 0.00000 -0.01673 -0.01715 -2.16336 D23 2.16226 0.00155 0.00000 0.02312 0.02291 2.18517 D24 0.00869 0.00139 0.00000 0.00411 0.00419 0.01288 D25 2.07057 -0.00375 0.00000 -0.01919 -0.01946 2.05111 D26 0.09585 -0.00447 0.00000 0.02067 0.02060 0.11645 D27 -2.05772 -0.00463 0.00000 0.00166 0.00188 -2.05584 D28 -0.11019 0.00535 0.00000 -0.02347 -0.02372 -0.13390 D29 -2.08490 0.00463 0.00000 0.01638 0.01634 -2.06856 D30 2.04472 0.00447 0.00000 -0.00263 -0.00239 2.04233 D31 1.23898 0.04369 0.00000 0.02771 0.02750 1.26648 D32 -1.86853 0.06643 0.00000 0.03985 0.03964 -1.82889 D33 2.95894 0.01221 0.00000 -0.04640 -0.04682 2.91212 D34 -0.14857 0.03495 0.00000 -0.03425 -0.03468 -0.18325 D35 -0.63541 0.00590 0.00000 0.02277 0.02284 -0.61257 D36 2.54026 0.02864 0.00000 0.03491 0.03498 2.57524 D37 1.88343 -0.06914 0.00000 -0.00576 -0.00600 1.87743 D38 -0.03534 -0.02958 0.00000 -0.03394 -0.03419 -0.06953 D39 -2.63557 -0.03035 0.00000 0.05874 0.05877 -2.57680 D40 -1.22385 -0.04615 0.00000 0.00640 0.00613 -1.21772 D41 3.14057 -0.00658 0.00000 -0.02178 -0.02206 3.11851 D42 0.54034 -0.00736 0.00000 0.07090 0.07090 0.61124 Item Value Threshold Converged? Maximum Force 0.103261 0.000450 NO RMS Force 0.035560 0.000300 NO Maximum Displacement 0.139352 0.001800 NO RMS Displacement 0.040038 0.001200 NO Predicted change in Energy=-1.854530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215799 -0.940145 -2.741354 2 1 0 0.337407 -0.682032 -3.796401 3 1 0 0.256411 -2.008348 -2.514592 4 6 0 -0.374335 -0.017710 -1.818769 5 1 0 -0.305755 1.039950 -2.069186 6 6 0 -1.023101 -0.355267 -0.612482 7 1 0 -1.860294 0.250023 -0.259534 8 1 0 -1.214246 -1.413709 -0.423986 9 6 0 1.144065 0.620235 0.362534 10 1 0 1.481991 -0.223472 0.966025 11 1 0 0.928581 1.417331 1.078001 12 6 0 1.355795 0.779818 -1.015198 13 1 0 0.772138 1.556603 -1.507056 14 6 0 2.206290 0.004468 -1.833720 15 1 0 2.861076 -0.791890 -1.468139 16 1 0 2.742133 0.391420 -2.703237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092948 0.000000 3 H 1.092762 1.846269 0.000000 4 C 1.431890 2.204298 2.201057 0.000000 5 H 2.155135 2.522330 3.131540 1.089062 0.000000 6 C 2.531611 3.477801 2.826279 1.410663 2.140841 7 H 3.447621 4.267088 3.829617 2.170476 2.513048 8 H 2.763962 3.783670 2.624322 2.144687 3.090708 9 C 3.595912 4.432080 3.996903 2.733239 2.862062 10 H 3.982653 4.919457 4.099089 3.353112 3.742296 11 H 4.544581 5.340094 5.009373 3.485428 3.401586 12 C 2.690256 3.302909 3.351224 2.067638 1.984769 13 H 2.840203 3.231342 3.740318 1.972315 1.320899 14 C 2.382886 2.795733 2.883929 2.580764 2.727277 15 H 2.939480 3.435371 3.059267 3.345172 3.707521 16 H 2.856025 2.851318 3.460244 3.265279 3.179974 6 7 8 9 10 6 C 0.000000 7 H 1.091714 0.000000 8 H 1.091955 1.792324 0.000000 9 C 2.568826 3.090340 3.212036 0.000000 10 H 2.963873 3.591248 3.258603 1.090979 0.000000 11 H 3.131916 3.305969 3.855186 1.092560 1.735233 12 C 2.666410 3.345883 3.430190 1.403011 2.224356 13 H 2.770991 3.192673 3.733834 2.123790 3.128688 14 C 3.471282 4.367546 3.962151 2.516152 2.900886 15 H 4.001202 4.983737 4.252665 2.879858 2.854843 16 H 4.371017 5.212869 4.909828 3.464842 3.928045 11 12 13 14 15 11 H 0.000000 12 C 2.229442 0.000000 13 H 2.593529 1.089024 0.000000 14 C 3.479488 1.412264 2.138370 0.000000 15 H 3.885617 2.222902 3.143341 1.093882 0.000000 16 H 4.317316 2.218618 2.582514 1.092209 1.714595 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 1.511114 0.925290 0.194649 2 1 0 1.923307 1.738809 -0.407695 3 1 0 1.813023 0.922992 1.244875 4 6 0 0.991269 -0.258708 -0.420345 5 1 0 0.631740 -0.163859 -1.443965 6 6 0 0.892143 -1.529464 0.184075 7 1 0 1.008844 -2.429110 -0.423259 8 1 0 1.372774 -1.662594 1.155485 9 6 0 -1.594894 -0.886678 0.202556 10 1 0 -1.813297 -0.987992 1.266639 11 1 0 -2.201406 -1.650783 -0.289354 12 6 0 -1.016822 0.233876 -0.412773 13 1 0 -0.663295 0.096045 -1.433555 14 6 0 -0.801126 1.500803 0.172771 15 1 0 -1.122822 1.780742 1.180106 16 1 0 -0.838972 2.445030 -0.374882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2711476 3.6880220 2.2738232 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 225.2009017714 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=4687468. SCF Done: E(RHF) = -231.435647540 A.U. after 16 cycles Convg = 0.2039D-08 -V/T = 2.0029 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 0.010224323 0.022328483 0.029959803 2 1 0.002781277 0.002848009 0.016835477 3 1 -0.003282866 0.014737154 0.000350219 4 6 -0.119783819 -0.068996906 -0.029639766 5 1 -0.042255585 -0.034478621 -0.018382210 6 6 -0.011823547 -0.009651379 -0.066410899 7 1 0.024041893 0.008293670 0.006344681 8 1 0.013497181 0.008300714 0.003095897 9 6 0.027637158 -0.000517290 -0.020315709 10 1 0.006279647 -0.000062000 -0.021895806 11 1 -0.021276268 -0.000161981 -0.024591483 12 6 0.106133385 0.043565817 0.084495958 13 1 0.055965703 0.014222034 0.027049898 14 6 0.000394530 -0.012922102 -0.000089564 15 1 -0.021070076 0.004485742 0.012752885 16 1 -0.027462936 0.008008656 0.000440619 ------------------------------------------------------------------- Cartesian Forces: Max 0.119783819 RMS 0.035252679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088901399 RMS 0.029425345 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 --- -0.12213 0.00692 0.01748 0.01771 0.01945 Eigenvalues --- 0.03178 0.03221 0.03895 0.04617 0.04839 Eigenvalues --- 0.05108 0.05376 0.05812 0.05958 0.06636 Eigenvalues --- 0.07166 0.07613 0.07716 0.08210 0.08370 Eigenvalues --- 0.08912 0.10193 0.11580 0.12413 0.15981 Eigenvalues --- 0.15999 0.17580 0.22027 0.34340 0.34342 Eigenvalues --- 0.34424 0.34434 0.34439 0.34440 0.34534 Eigenvalues --- 0.34535 0.34595 0.34600 0.37838 0.38729 Eigenvalues --- 0.40730 0.430011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D42 D39 D33 1 0.54459 -0.52893 0.22179 0.20599 -0.17087 D34 A30 D16 D19 A25 1 -0.15480 -0.15331 -0.13174 -0.13043 0.12986 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00339 0.00339 0.01402 -0.12213 2 R2 0.00239 0.00239 -0.00234 0.00692 3 R3 0.06331 0.06331 0.00165 0.01748 4 R4 -0.52893 -0.52893 -0.00195 0.01771 5 R5 -0.00114 -0.00114 0.00835 0.01945 6 R6 -0.04205 -0.04205 0.00519 0.03178 7 R7 -0.00417 -0.00417 0.01352 0.03221 8 R8 -0.00312 -0.00312 -0.00226 0.03895 9 R9 0.54459 0.54459 0.00454 0.04617 10 R10 -0.00363 -0.00363 -0.00166 0.04839 11 R11 -0.00371 -0.00371 0.01160 0.05108 12 R12 -0.06159 -0.06159 -0.03011 0.05376 13 R13 -0.00116 -0.00116 -0.02657 0.05812 14 R14 0.03298 0.03298 0.03415 0.05958 15 R15 0.00297 0.00297 0.00424 0.06636 16 R16 0.00296 0.00296 0.00822 0.07166 17 A1 -0.01240 -0.01240 0.00792 0.07613 18 A2 -0.01533 -0.01533 -0.00398 0.07716 19 A3 0.02355 0.02355 -0.00585 0.08210 20 A4 -0.00414 -0.00414 -0.00318 0.08370 21 A5 -0.01967 -0.01967 -0.00783 0.08912 22 A6 0.08876 0.08876 -0.00373 0.10193 23 A7 -0.01601 -0.01601 -0.08199 0.11580 24 A8 0.01391 0.01391 -0.00952 0.12413 25 A9 0.00209 0.00209 0.00151 0.15981 26 A10 0.02869 0.02869 0.00414 0.15999 27 A11 0.02170 0.02170 0.00250 0.17580 28 A12 -0.09918 -0.09918 0.05267 0.22027 29 A13 0.01811 0.01811 -0.00010 0.34340 30 A14 -0.01551 -0.01551 -0.00731 0.34342 31 A15 0.01334 0.01334 -0.00777 0.34424 32 A16 -0.10298 -0.10298 0.00000 0.34434 33 A17 0.05631 0.05631 -0.00157 0.34439 34 A18 -0.10030 -0.10030 -0.00266 0.34440 35 A19 -0.08615 -0.08615 -0.00045 0.34534 36 A20 0.06339 0.06339 -0.00265 0.34535 37 A21 0.08288 0.08288 -0.02554 0.34595 38 A22 0.00209 0.00209 -0.00884 0.34600 39 A23 0.00996 0.00996 -0.00371 0.37838 40 A24 -0.01264 -0.01264 -0.01523 0.38729 41 A25 0.12986 0.12986 -0.02893 0.40730 42 A26 0.01356 0.01356 -0.06267 0.43001 43 A27 0.06014 0.06014 0.000001000.00000 44 A28 0.02692 0.02692 0.000001000.00000 45 A29 0.01658 0.01658 0.000001000.00000 46 A30 -0.15331 -0.15331 0.000001000.00000 47 D1 -0.12908 -0.12908 0.000001000.00000 48 D2 -0.12788 -0.12788 0.000001000.00000 49 D3 -0.01991 -0.01991 0.000001000.00000 50 D4 -0.01871 -0.01871 0.000001000.00000 51 D5 -0.04804 -0.04804 0.000001000.00000 52 D6 -0.04684 -0.04684 0.000001000.00000 53 D7 -0.00007 -0.00007 0.000001000.00000 54 D8 0.08273 0.08273 0.000001000.00000 55 D9 -0.05740 -0.05740 0.000001000.00000 56 D10 -0.01093 -0.01093 0.000001000.00000 57 D11 0.07187 0.07187 0.000001000.00000 58 D12 -0.06826 -0.06826 0.000001000.00000 59 D13 0.00662 0.00662 0.000001000.00000 60 D14 0.08942 0.08942 0.000001000.00000 61 D15 -0.05071 -0.05071 0.000001000.00000 62 D16 -0.13174 -0.13174 0.000001000.00000 63 D17 -0.02649 -0.02649 0.000001000.00000 64 D18 -0.05936 -0.05936 0.000001000.00000 65 D19 -0.13043 -0.13043 0.000001000.00000 66 D20 -0.02518 -0.02518 0.000001000.00000 67 D21 -0.05805 -0.05805 0.000001000.00000 68 D22 -0.05731 -0.05731 0.000001000.00000 69 D23 0.06989 0.06989 0.000001000.00000 70 D24 0.01291 0.01291 0.000001000.00000 71 D25 -0.05862 -0.05862 0.000001000.00000 72 D26 0.06858 0.06858 0.000001000.00000 73 D27 0.01160 0.01160 0.000001000.00000 74 D28 -0.08008 -0.08008 0.000001000.00000 75 D29 0.04712 0.04712 0.000001000.00000 76 D30 -0.00986 -0.00986 0.000001000.00000 77 D31 0.03760 0.03760 0.000001000.00000 78 D32 0.05368 0.05368 0.000001000.00000 79 D33 -0.17087 -0.17087 0.000001000.00000 80 D34 -0.15480 -0.15480 0.000001000.00000 81 D35 0.03684 0.03684 0.000001000.00000 82 D36 0.05291 0.05291 0.000001000.00000 83 D37 0.04195 0.04195 0.000001000.00000 84 D38 -0.07282 -0.07282 0.000001000.00000 85 D39 0.20599 0.20599 0.000001000.00000 86 D40 0.05776 0.05776 0.000001000.00000 87 D41 -0.05702 -0.05702 0.000001000.00000 88 D42 0.22179 0.22179 0.000001000.00000 RFO step: Lambda0=1.588887166D-03 Lambda=-8.14498971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.07272987 RMS(Int)= 0.00232988 Iteration 2 RMS(Cart)= 0.00316242 RMS(Int)= 0.00043228 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00043223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06537 -0.01527 0.00000 -0.01183 -0.01183 2.05354 R2 2.06502 -0.01446 0.00000 -0.01112 -0.01112 2.05390 R3 2.70588 -0.06089 0.00000 -0.03750 -0.03751 2.66837 R4 4.50300 0.06136 0.00000 0.17207 0.17194 4.67495 R5 2.05803 -0.03192 0.00000 -0.02181 -0.02181 2.03622 R6 2.66577 -0.07446 0.00000 -0.04964 -0.04957 2.61620 R7 2.06304 -0.01179 0.00000 -0.00846 -0.00846 2.05458 R8 2.06350 -0.00987 0.00000 -0.00696 -0.00696 2.05654 R9 4.85438 0.08890 0.00000 0.13115 0.13127 4.98565 R10 2.06165 -0.01012 0.00000 -0.00694 -0.00694 2.05471 R11 2.06464 -0.01203 0.00000 -0.00847 -0.00847 2.05617 R12 2.65131 -0.08686 0.00000 -0.05444 -0.05455 2.59676 R13 2.05796 -0.03207 0.00000 -0.02181 -0.02181 2.03615 R14 2.66879 -0.04113 0.00000 -0.02013 -0.02011 2.64869 R15 2.06714 -0.01162 0.00000 -0.00883 -0.00883 2.05830 R16 2.06398 -0.01099 0.00000 -0.00830 -0.00830 2.05568 A1 2.01201 0.00780 0.00000 0.00947 0.00924 2.02125 A2 2.11261 -0.00336 0.00000 -0.00306 -0.00378 2.10882 A3 1.75293 0.00969 0.00000 0.00990 0.01042 1.76334 A4 2.10754 -0.00799 0.00000 -0.01236 -0.01151 2.09604 A5 1.85191 -0.04089 0.00000 -0.05027 -0.05005 1.80185 A6 1.41363 0.03976 0.00000 0.05554 0.05470 1.46833 A7 2.03927 -0.02297 0.00000 -0.01547 -0.01587 2.02340 A8 2.19735 0.04007 0.00000 0.02723 0.02731 2.22466 A9 2.04651 -0.01729 0.00000 -0.01215 -0.01256 2.03395 A10 2.09032 -0.00391 0.00000 -0.00582 -0.00655 2.08376 A11 2.04886 -0.00737 0.00000 -0.00835 -0.00686 2.04200 A12 1.41588 0.02956 0.00000 0.05621 0.05586 1.47174 A13 1.92557 0.01401 0.00000 0.01480 0.01429 1.93986 A14 1.88988 0.00866 0.00000 0.00907 0.00909 1.89897 A15 2.03784 -0.04421 0.00000 -0.06698 -0.06714 1.97070 A16 1.74934 -0.04103 0.00000 -0.04556 -0.04489 1.70445 A17 1.93822 0.00524 0.00000 0.00207 0.00308 1.94130 A18 1.36718 0.03022 0.00000 0.05845 0.05809 1.42527 A19 1.83699 0.01989 0.00000 0.03569 0.03532 1.87230 A20 2.19496 -0.00956 0.00000 -0.02109 -0.02065 2.17431 A21 2.20165 -0.01122 0.00000 -0.02481 -0.02539 2.17626 A22 2.03059 -0.02337 0.00000 -0.01897 -0.01913 2.01147 A23 2.21127 0.03878 0.00000 0.02565 0.02550 2.23677 A24 2.04047 -0.01613 0.00000 -0.00793 -0.00807 2.03239 A25 1.50610 0.03550 0.00000 0.04578 0.04519 1.55128 A26 1.91635 -0.04398 0.00000 -0.06244 -0.06234 1.85401 A27 1.82040 0.00635 0.00000 0.00036 0.00128 1.82169 A28 2.17301 -0.01191 0.00000 -0.02588 -0.02527 2.14775 A29 2.16803 -0.01132 0.00000 -0.01891 -0.01915 2.14888 A30 1.80320 0.02024 0.00000 0.04686 0.04678 1.84998 D1 -0.44147 -0.00155 0.00000 0.01825 0.01844 -0.42302 D2 2.71131 0.01979 0.00000 0.06120 0.06152 2.77283 D3 3.05376 0.00884 0.00000 0.03636 0.03617 3.08993 D4 -0.07664 0.03017 0.00000 0.07930 0.07925 0.00260 D5 1.24827 0.03344 0.00000 0.06273 0.06289 1.31115 D6 -1.88214 0.05477 0.00000 0.10567 0.10596 -1.77618 D7 2.11552 0.00199 0.00000 0.00235 0.00280 2.11832 D8 -1.97814 -0.00456 0.00000 -0.01845 -0.01848 -1.99662 D9 -0.05576 0.00373 0.00000 0.00980 0.00988 -0.04588 D10 -2.06733 -0.00071 0.00000 -0.00199 -0.00136 -2.06869 D11 0.12220 -0.00727 0.00000 -0.02279 -0.02264 0.09955 D12 2.04458 0.00102 0.00000 0.00546 0.00572 2.05030 D13 0.01914 0.00135 0.00000 -0.00049 -0.00076 0.01838 D14 2.20866 -0.00520 0.00000 -0.02129 -0.02204 2.18662 D15 -2.15214 0.00309 0.00000 0.00696 0.00632 -2.14582 D16 -2.56745 -0.03155 0.00000 -0.06043 -0.06069 -2.62814 D17 -0.15303 -0.02209 0.00000 -0.05365 -0.05376 -0.20679 D18 1.86484 -0.05778 0.00000 -0.10179 -0.10187 1.76298 D19 0.58537 -0.01010 0.00000 -0.01731 -0.01737 0.56800 D20 2.99979 -0.00064 0.00000 -0.01053 -0.01045 2.98935 D21 -1.26552 -0.03633 0.00000 -0.05867 -0.05855 -1.32407 D22 -2.16336 0.00339 0.00000 0.00970 0.01057 -2.15279 D23 2.18517 -0.00103 0.00000 -0.00922 -0.00853 2.17664 D24 0.01288 0.00109 0.00000 -0.00167 -0.00162 0.01126 D25 2.05111 -0.00112 0.00000 -0.00056 -0.00033 2.05078 D26 0.11645 -0.00554 0.00000 -0.01948 -0.01943 0.09702 D27 -2.05584 -0.00342 0.00000 -0.01193 -0.01252 -2.06836 D28 -0.13390 0.00615 0.00000 0.02260 0.02234 -0.11156 D29 -2.06856 0.00174 0.00000 0.00368 0.00324 -2.06532 D30 2.04233 0.00386 0.00000 0.01123 0.01015 2.05248 D31 1.26648 0.03792 0.00000 0.06865 0.06845 1.33493 D32 -1.82889 0.05769 0.00000 0.10259 0.10250 -1.72638 D33 2.91212 0.00979 0.00000 0.05661 0.05619 2.96831 D34 -0.18325 0.02956 0.00000 0.09055 0.09025 -0.09300 D35 -0.61257 0.01043 0.00000 0.02552 0.02594 -0.58664 D36 2.57524 0.03020 0.00000 0.05946 0.05999 2.63523 D37 1.87743 -0.05529 0.00000 -0.10524 -0.10563 1.77180 D38 -0.06953 -0.02412 0.00000 -0.05588 -0.05601 -0.12555 D39 -2.57680 -0.02449 0.00000 -0.07552 -0.07608 -2.65288 D40 -1.21772 -0.03526 0.00000 -0.07089 -0.07098 -1.28870 D41 3.11851 -0.00409 0.00000 -0.02152 -0.02137 3.09714 D42 0.61124 -0.00447 0.00000 -0.04116 -0.04143 0.56981 Item Value Threshold Converged? Maximum Force 0.088901 0.000450 NO RMS Force 0.029425 0.000300 NO Maximum Displacement 0.328297 0.001800 NO RMS Displacement 0.073258 0.001200 NO Predicted change in Energy=-1.022153D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174812 -0.947012 -2.751662 2 1 0 0.287802 -0.696231 -3.802961 3 1 0 0.260212 -2.002090 -2.505044 4 6 0 -0.473307 -0.062222 -1.862310 5 1 0 -0.476471 0.976281 -2.149637 6 6 0 -1.049846 -0.367930 -0.641327 7 1 0 -1.891371 0.221727 -0.286043 8 1 0 -1.183154 -1.422540 -0.408157 9 6 0 1.174607 0.633090 0.363841 10 1 0 1.477324 -0.237264 0.940970 11 1 0 0.962625 1.432136 1.071304 12 6 0 1.455196 0.821786 -0.968054 13 1 0 0.945866 1.650122 -1.432175 14 6 0 2.244923 0.024721 -1.808035 15 1 0 2.837536 -0.814401 -1.446016 16 1 0 2.777204 0.417102 -2.671785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086686 0.000000 3 H 1.086877 1.841362 0.000000 4 C 1.412041 2.178848 2.171231 0.000000 5 H 2.117937 2.472829 3.088641 1.077523 0.000000 6 C 2.507715 3.448624 2.803599 1.384432 2.100157 7 H 3.422622 4.237942 3.807708 2.139194 2.458511 8 H 2.749948 3.770401 2.610770 2.113979 3.047375 9 C 3.633547 4.462706 4.001348 2.855666 3.026782 10 H 3.979423 4.912279 4.058446 3.419646 3.852513 11 H 4.571221 5.361323 5.007749 3.591810 3.557143 12 C 2.819447 3.421093 3.429955 2.302235 2.269657 13 H 3.013416 3.399860 3.867793 2.265214 1.729699 14 C 2.473875 2.886143 2.921106 2.720162 2.903127 15 H 2.968568 3.474233 3.028984 3.420637 3.832005 16 H 2.939325 2.952320 3.495073 3.383907 3.342412 6 7 8 9 10 6 C 0.000000 7 H 1.087239 0.000000 8 H 1.088274 1.794463 0.000000 9 C 2.638294 3.160979 3.221898 0.000000 10 H 2.984514 3.614463 3.209854 1.087304 0.000000 11 H 3.197402 3.384194 3.865533 1.088079 1.751798 12 C 2.792384 3.467668 3.508756 1.374147 2.183220 13 H 2.946326 3.376958 3.875898 2.076619 3.078390 14 C 3.517227 4.411826 3.975668 2.496544 2.866160 15 H 3.994821 4.978118 4.196776 2.852393 2.807306 16 H 4.402879 5.246478 4.918610 3.439475 3.894852 11 12 13 14 15 11 H 0.000000 12 C 2.184980 0.000000 13 H 2.513007 1.077482 0.000000 14 C 3.451912 1.401624 2.114415 0.000000 15 H 3.859938 2.194634 3.106844 1.089207 0.000000 16 H 4.281787 2.194122 2.531950 1.087818 1.738604 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 1.409824 1.108779 0.189497 2 1 0 1.715503 1.964037 -0.407143 3 1 0 1.658092 1.156240 1.246575 4 6 0 1.134172 -0.135800 -0.417872 5 1 0 0.847687 -0.100343 -1.456007 6 6 0 1.132806 -1.383577 0.181881 7 1 0 1.381066 -2.260687 -0.410685 8 1 0 1.558022 -1.451795 1.181320 9 6 0 -1.488249 -1.082966 0.199065 10 1 0 -1.641294 -1.206927 1.268384 11 1 0 -1.983527 -1.915241 -0.296852 12 6 0 -1.155555 0.103688 -0.408755 13 1 0 -0.877353 0.026195 -1.446813 14 6 0 -1.049669 1.374611 0.172703 15 1 0 -1.340282 1.583392 1.201453 16 1 0 -1.217880 2.296728 -0.379342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3208606 3.3977623 2.1741178 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 222.6164000497 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=4687468. SCF Done: E(RHF) = -231.509568833 A.U. after 16 cycles Convg = 0.4652D-08 -V/T = 2.0030 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 0.013557142 0.016694328 0.027760477 2 1 0.004154711 0.002788263 0.012706403 3 1 -0.002196686 0.009645970 -0.001106928 4 6 -0.057184096 -0.035324299 -0.019175049 5 1 -0.015085063 -0.009596883 -0.007726735 6 6 -0.012689995 -0.014315594 -0.040634228 7 1 0.020687008 0.008482451 0.007025799 8 1 0.011274253 0.007011518 0.005513153 9 6 0.014999714 -0.010711807 0.000868331 10 1 0.005549442 0.000776227 -0.016212705 11 1 -0.019280959 -0.000261009 -0.020193567 12 6 0.056476986 0.021319508 0.036102320 13 1 0.022874365 0.009133075 0.007194196 14 6 -0.004013181 -0.015150667 -0.000756688 15 1 -0.016069693 0.003753721 0.008906505 16 1 -0.023053947 0.005755198 -0.000271284 ------------------------------------------------------------------- Cartesian Forces: Max 0.057184096 RMS 0.019224274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038845384 RMS 0.013311386 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 --- -0.15112 0.00574 0.01394 0.01776 0.01858 Eigenvalues --- 0.02409 0.03131 0.04268 0.04755 0.05030 Eigenvalues --- 0.05389 0.05603 0.05982 0.06328 0.07092 Eigenvalues --- 0.07378 0.07722 0.07797 0.08138 0.08388 Eigenvalues --- 0.08699 0.10276 0.12181 0.15385 0.15971 Eigenvalues --- 0.16312 0.17780 0.31287 0.34318 0.34340 Eigenvalues --- 0.34403 0.34434 0.34438 0.34440 0.34526 Eigenvalues --- 0.34534 0.34599 0.37123 0.38110 0.39355 Eigenvalues --- 0.41577 0.504011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D42 D39 D33 1 0.58388 -0.50033 0.21403 0.19100 -0.15550 D16 A30 A25 D19 D34 1 -0.14654 -0.14342 0.13970 -0.13537 -0.13219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00081 0.00081 0.01601 -0.15112 2 R2 -0.00004 -0.00004 -0.00703 0.00574 3 R3 0.05531 0.05531 0.01751 0.01394 4 R4 -0.50033 -0.50033 0.00060 0.01776 5 R5 -0.00602 -0.00602 -0.00264 0.01858 6 R6 -0.05516 -0.05516 0.01448 0.02409 7 R7 -0.00613 -0.00613 0.00047 0.03131 8 R8 -0.00472 -0.00472 0.00103 0.04268 9 R9 0.58388 0.58388 0.00629 0.04755 10 R10 -0.00524 -0.00524 -0.00860 0.05030 11 R11 -0.00566 -0.00566 -0.00070 0.05389 12 R12 -0.07345 -0.07345 0.00626 0.05603 13 R13 -0.00604 -0.00604 -0.00320 0.05982 14 R14 0.02972 0.02972 0.00317 0.06328 15 R15 0.00106 0.00106 0.00510 0.07092 16 R16 0.00116 0.00116 -0.00429 0.07378 17 A1 -0.01069 -0.01069 -0.00150 0.07722 18 A2 -0.01941 -0.01941 0.00195 0.07797 19 A3 0.02748 0.02748 0.00256 0.08138 20 A4 -0.00556 -0.00556 0.00607 0.08388 21 A5 -0.03197 -0.03197 -0.00477 0.08699 22 A6 0.10254 0.10254 -0.00057 0.10276 23 A7 -0.01757 -0.01757 -0.00082 0.12181 24 A8 0.01562 0.01562 0.01638 0.15385 25 A9 0.00149 0.00149 -0.00082 0.15971 26 A10 0.03118 0.03118 0.01015 0.16312 27 A11 0.01693 0.01693 0.00114 0.17780 28 A12 -0.08852 -0.08852 0.00752 0.31287 29 A13 0.02162 0.02162 -0.00867 0.34318 30 A14 -0.01493 -0.01493 -0.00008 0.34340 31 A15 -0.00013 -0.00013 -0.00696 0.34403 32 A16 -0.11615 -0.11615 -0.00005 0.34434 33 A17 0.05338 0.05338 -0.00052 0.34438 34 A18 -0.09112 -0.09112 -0.00047 0.34440 35 A19 -0.07539 -0.07539 -0.00409 0.34526 36 A20 0.06153 0.06153 0.00003 0.34534 37 A21 0.07938 0.07938 -0.00006 0.34599 38 A22 -0.00127 -0.00127 0.00130 0.37123 39 A23 0.01380 0.01380 -0.00510 0.38110 40 A24 -0.01397 -0.01397 0.00331 0.39355 41 A25 0.13970 0.13970 -0.00426 0.41577 42 A26 0.00153 0.00153 -0.04839 0.50401 43 A27 0.06327 0.06327 0.000001000.00000 44 A28 0.02444 0.02444 0.000001000.00000 45 A29 0.00817 0.00817 0.000001000.00000 46 A30 -0.14342 -0.14342 0.000001000.00000 47 D1 -0.12594 -0.12594 0.000001000.00000 48 D2 -0.11533 -0.11533 0.000001000.00000 49 D3 -0.01209 -0.01209 0.000001000.00000 50 D4 -0.00148 -0.00148 0.000001000.00000 51 D5 -0.03355 -0.03355 0.000001000.00000 52 D6 -0.02294 -0.02294 0.000001000.00000 53 D7 0.00458 0.00458 0.000001000.00000 54 D8 0.07798 0.07798 0.000001000.00000 55 D9 -0.05473 -0.05473 0.000001000.00000 56 D10 -0.00805 -0.00805 0.000001000.00000 57 D11 0.06535 0.06535 0.000001000.00000 58 D12 -0.06736 -0.06736 0.000001000.00000 59 D13 0.00751 0.00751 0.000001000.00000 60 D14 0.08090 0.08090 0.000001000.00000 61 D15 -0.05181 -0.05181 0.000001000.00000 62 D16 -0.14654 -0.14654 0.000001000.00000 63 D17 -0.03876 -0.03876 0.000001000.00000 64 D18 -0.08232 -0.08232 0.000001000.00000 65 D19 -0.13537 -0.13537 0.000001000.00000 66 D20 -0.02759 -0.02759 0.000001000.00000 67 D21 -0.07115 -0.07115 0.000001000.00000 68 D22 -0.05488 -0.05488 0.000001000.00000 69 D23 0.06797 0.06797 0.000001000.00000 70 D24 0.01166 0.01166 0.000001000.00000 71 D25 -0.05717 -0.05717 0.000001000.00000 72 D26 0.06568 0.06568 0.000001000.00000 73 D27 0.00937 0.00937 0.000001000.00000 74 D28 -0.07393 -0.07393 0.000001000.00000 75 D29 0.04892 0.04892 0.000001000.00000 76 D30 -0.00739 -0.00739 0.000001000.00000 77 D31 0.05456 0.05456 0.000001000.00000 78 D32 0.07787 0.07787 0.000001000.00000 79 D33 -0.15550 -0.15550 0.000001000.00000 80 D34 -0.13219 -0.13219 0.000001000.00000 81 D35 0.04398 0.04398 0.000001000.00000 82 D36 0.06730 0.06730 0.000001000.00000 83 D37 0.01901 0.01901 0.000001000.00000 84 D38 -0.08278 -0.08278 0.000001000.00000 85 D39 0.19100 0.19100 0.000001000.00000 86 D40 0.04205 0.04205 0.000001000.00000 87 D41 -0.05975 -0.05975 0.000001000.00000 88 D42 0.21403 0.21403 0.000001000.00000 RFO step: Lambda0=1.678468761D-03 Lambda=-2.46349647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.07173244 RMS(Int)= 0.00414408 Iteration 2 RMS(Cart)= 0.00430618 RMS(Int)= 0.00135738 Iteration 3 RMS(Cart)= 0.00002350 RMS(Int)= 0.00135730 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00135730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05354 -0.01122 0.00000 -0.01683 -0.01683 2.03671 R2 2.05390 -0.00979 0.00000 -0.01360 -0.01360 2.04030 R3 2.66837 -0.03542 0.00000 -0.02491 -0.02564 2.64273 R4 4.67495 0.01124 0.00000 -0.09318 -0.09301 4.58193 R5 2.03622 -0.00714 0.00000 0.01416 0.01416 2.05038 R6 2.61620 -0.03530 0.00000 -0.03132 -0.03109 2.58510 R7 2.05458 -0.00912 0.00000 -0.01313 -0.01313 2.04145 R8 2.05654 -0.00699 0.00000 -0.00896 -0.00896 2.04758 R9 4.98565 0.03186 0.00000 -0.05330 -0.05347 4.93218 R10 2.05471 -0.00768 0.00000 -0.01015 -0.01015 2.04456 R11 2.05617 -0.00957 0.00000 -0.01367 -0.01367 2.04250 R12 2.59676 -0.03885 0.00000 -0.02192 -0.02211 2.57466 R13 2.03615 -0.00689 0.00000 0.01521 0.01521 2.05136 R14 2.64869 -0.02771 0.00000 -0.01283 -0.01210 2.63659 R15 2.05830 -0.00867 0.00000 -0.01274 -0.01274 2.04556 R16 2.05568 -0.00899 0.00000 -0.01399 -0.01399 2.04169 A1 2.02125 0.00406 0.00000 0.00856 0.00833 2.02957 A2 2.10882 -0.00174 0.00000 -0.00001 0.00071 2.10953 A3 1.76334 0.00113 0.00000 -0.04291 -0.04479 1.71856 A4 2.09604 -0.00328 0.00000 -0.01079 -0.01153 2.08451 A5 1.80185 -0.01697 0.00000 -0.00936 -0.00937 1.79249 A6 1.46833 0.01770 0.00000 0.05717 0.05983 1.52816 A7 2.02340 -0.00330 0.00000 0.03240 0.03124 2.05464 A8 2.22466 0.00314 0.00000 -0.06651 -0.06761 2.15705 A9 2.03395 -0.00039 0.00000 0.03027 0.02924 2.06320 A10 2.08376 -0.00002 0.00000 0.01790 0.01592 2.09969 A11 2.04200 0.00054 0.00000 0.03750 0.03681 2.07881 A12 1.47174 0.00865 0.00000 0.02015 0.02450 1.49625 A13 1.93986 0.00860 0.00000 0.02732 0.02177 1.96163 A14 1.89897 -0.00062 0.00000 -0.07013 -0.07240 1.82657 A15 1.97070 -0.02220 0.00000 -0.06675 -0.06868 1.90202 A16 1.70445 -0.01698 0.00000 0.01913 0.02118 1.72562 A17 1.94130 -0.00267 0.00000 -0.08047 -0.08240 1.85890 A18 1.42527 0.01241 0.00000 0.04918 0.05237 1.47764 A19 1.87230 0.01331 0.00000 0.08097 0.08199 1.95429 A20 2.17431 -0.00636 0.00000 -0.04920 -0.05103 2.12328 A21 2.17626 -0.00573 0.00000 -0.03527 -0.03480 2.14146 A22 2.01147 -0.00013 0.00000 0.04513 0.04499 2.05645 A23 2.23677 0.00243 0.00000 -0.06977 -0.07101 2.16576 A24 2.03239 -0.00306 0.00000 0.02105 0.02114 2.05353 A25 1.55128 0.01248 0.00000 0.02666 0.03124 1.58253 A26 1.85401 -0.01886 0.00000 -0.04027 -0.04206 1.81195 A27 1.82169 0.00033 0.00000 -0.06612 -0.06841 1.75328 A28 2.14775 -0.00542 0.00000 -0.03674 -0.03728 2.11047 A29 2.14888 -0.00651 0.00000 -0.03629 -0.03733 2.11155 A30 1.84998 0.01356 0.00000 0.10774 0.10777 1.95775 D1 -0.42302 0.00002 0.00000 0.02515 0.02475 -0.39828 D2 2.77283 0.01277 0.00000 0.11243 0.11127 2.88410 D3 3.08993 0.00218 0.00000 0.03041 0.03074 3.12067 D4 0.00260 0.01493 0.00000 0.11769 0.11726 0.11987 D5 1.31115 0.01176 0.00000 0.00879 0.00806 1.31922 D6 -1.77618 0.02451 0.00000 0.09607 0.09459 -1.68159 D7 2.11832 0.00076 0.00000 -0.01338 -0.01387 2.10445 D8 -1.99662 -0.00403 0.00000 -0.05017 -0.05025 -2.04687 D9 -0.04588 0.00380 0.00000 0.02646 0.02603 -0.01985 D10 -2.06869 -0.00052 0.00000 -0.02395 -0.02428 -2.09296 D11 0.09955 -0.00531 0.00000 -0.06074 -0.06066 0.03890 D12 2.05030 0.00253 0.00000 0.01588 0.01562 2.06592 D13 0.01838 -0.00039 0.00000 -0.02306 -0.02319 -0.00482 D14 2.18662 -0.00518 0.00000 -0.05985 -0.05957 2.12704 D15 -2.14582 0.00265 0.00000 0.01678 0.01670 -2.12912 D16 -2.62814 -0.02336 0.00000 -0.15788 -0.15768 -2.78581 D17 -0.20679 -0.00695 0.00000 -0.02902 -0.02838 -0.23517 D18 1.76298 -0.02749 0.00000 -0.08996 -0.08929 1.67369 D19 0.56800 -0.01047 0.00000 -0.07018 -0.07079 0.49721 D20 2.98935 0.00595 0.00000 0.05868 0.05851 3.04785 D21 -1.32407 -0.01460 0.00000 -0.00226 -0.00240 -1.32647 D22 -2.15279 0.00398 0.00000 0.02881 0.02761 -2.12517 D23 2.17664 -0.00201 0.00000 -0.04620 -0.04639 2.13025 D24 0.01126 -0.00020 0.00000 -0.01954 -0.02008 -0.00883 D25 2.05078 0.00116 0.00000 0.00846 0.00883 2.05961 D26 0.09702 -0.00484 0.00000 -0.06656 -0.06517 0.03185 D27 -2.06836 -0.00303 0.00000 -0.03989 -0.03886 -2.10723 D28 -0.11156 0.00594 0.00000 0.07134 0.06944 -0.04212 D29 -2.06532 -0.00005 0.00000 -0.00368 -0.00456 -2.06988 D30 2.05248 0.00176 0.00000 0.02299 0.02175 2.07423 D31 1.33493 0.01489 0.00000 0.05514 0.05458 1.38951 D32 -1.72638 0.02709 0.00000 0.10955 0.10842 -1.61796 D33 2.96831 0.00332 0.00000 0.11708 0.11667 3.08499 D34 -0.09300 0.01552 0.00000 0.17149 0.17051 0.07751 D35 -0.58664 0.01023 0.00000 0.12313 0.12246 -0.46418 D36 2.63523 0.02243 0.00000 0.17754 0.17630 2.81153 D37 1.77180 -0.02556 0.00000 -0.08988 -0.08916 1.68264 D38 -0.12555 -0.01016 0.00000 -0.05197 -0.05207 -0.17762 D39 -2.65288 -0.01787 0.00000 -0.15794 -0.15636 -2.80924 D40 -1.28870 -0.01336 0.00000 -0.03579 -0.03635 -1.32505 D41 3.09714 0.00204 0.00000 0.00212 0.00074 3.09788 D42 0.56981 -0.00567 0.00000 -0.10385 -0.10355 0.46626 Item Value Threshold Converged? Maximum Force 0.038845 0.000450 NO RMS Force 0.013311 0.000300 NO Maximum Displacement 0.210270 0.001800 NO RMS Displacement 0.072747 0.001200 NO Predicted change in Energy=-3.372201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186941 -0.915072 -2.718629 2 1 0 0.366571 -0.674848 -3.753828 3 1 0 0.252154 -1.959232 -2.451811 4 6 0 -0.519143 -0.036916 -1.890368 5 1 0 -0.550224 1.009797 -2.174412 6 6 0 -1.031207 -0.392011 -0.672558 7 1 0 -1.825767 0.187427 -0.225395 8 1 0 -1.088114 -1.441843 -0.410532 9 6 0 1.161166 0.613959 0.324244 10 1 0 1.528470 -0.263850 0.839139 11 1 0 0.857674 1.389524 1.013168 12 6 0 1.484093 0.868461 -0.974684 13 1 0 1.038188 1.738439 -1.446578 14 6 0 2.225275 0.003306 -1.780164 15 1 0 2.726266 -0.858102 -1.357416 16 1 0 2.711614 0.358237 -2.677268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077781 0.000000 3 H 1.079682 1.832480 0.000000 4 C 1.398474 2.159613 2.146023 0.000000 5 H 2.131831 2.484572 3.088024 1.085014 0.000000 6 C 2.438009 3.395292 2.696097 1.367978 2.109970 7 H 3.388616 4.242606 3.725967 2.128317 2.470216 8 H 2.688970 3.725858 2.496162 2.118363 3.067757 9 C 3.542052 4.350067 3.892827 2.855098 3.054313 10 H 3.857656 4.755447 3.915821 3.419711 3.876163 11 H 4.437044 5.217956 4.856635 3.515804 3.505287 12 C 2.811573 3.369614 3.419857 2.381415 2.365961 13 H 3.063309 3.405646 3.911663 2.402939 1.893070 14 C 2.424653 2.794642 2.862843 2.746924 2.978566 15 H 2.881722 3.368165 2.920859 3.389847 3.859005 16 H 2.827897 2.779473 3.386803 3.348603 3.364072 6 7 8 9 10 6 C 0.000000 7 H 1.080291 0.000000 8 H 1.083533 1.798035 0.000000 9 C 2.609998 3.066889 3.134562 0.000000 10 H 2.975500 3.547928 3.129833 1.081933 0.000000 11 H 3.095707 3.190600 3.718824 1.080844 1.792736 12 C 2.829629 3.461273 3.503144 1.362449 2.138703 13 H 3.069253 3.478385 3.963425 2.101283 3.077993 14 C 3.462332 4.343058 3.865604 2.435932 2.723538 15 H 3.847710 4.805789 3.973265 2.728458 2.571517 16 H 4.311663 5.160298 4.776641 3.387972 3.761906 11 12 13 14 15 11 H 0.000000 12 C 2.148363 0.000000 13 H 2.490919 1.085530 0.000000 14 C 3.405090 1.395222 2.128648 0.000000 15 H 3.763393 2.161134 3.098320 1.082466 0.000000 16 H 4.256755 2.160076 2.493974 1.080414 1.794911 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 1.315893 1.146103 0.184348 2 1 0 1.524176 2.040225 -0.380254 3 1 0 1.563762 1.175321 1.234786 4 6 0 1.176808 -0.089964 -0.454809 5 1 0 0.907820 -0.087219 -1.505948 6 6 0 1.203667 -1.289252 0.202726 7 1 0 1.420538 -2.200872 -0.334812 8 1 0 1.554542 -1.320813 1.227389 9 6 0 -1.401228 -1.126135 0.202203 10 1 0 -1.571397 -1.170571 1.269745 11 1 0 -1.764206 -2.010397 -0.302329 12 6 0 -1.199972 0.057899 -0.441091 13 1 0 -0.981837 0.026398 -1.504011 14 6 0 -1.104314 1.291633 0.203421 15 1 0 -1.349046 1.391262 1.253141 16 1 0 -1.249485 2.214969 -0.338493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464590 3.4062734 2.2358228 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 224.2559426042 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=4687468. SCF Done: E(RHF) = -231.545627175 A.U. after 14 cycles Convg = 0.5702D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021899792 0.017525319 0.016902888 2 1 0.002189787 0.001568701 0.005488438 3 1 -0.000461169 0.004695248 -0.000994963 4 6 -0.040256942 -0.026397947 -0.010672043 5 1 -0.011257834 -0.013175170 -0.003947974 6 6 -0.016485381 -0.003982141 -0.022250880 7 1 0.014925543 0.007507756 0.005971858 8 1 0.009436387 0.005402377 0.002276232 9 6 0.010557486 0.000670806 -0.000052979 10 1 -0.000376415 0.001383537 -0.008074343 11 1 -0.013558076 -0.003055079 -0.011021051 12 6 0.041042510 0.013473240 0.026488136 13 1 0.017026992 -0.000495392 0.008342375 14 6 -0.015699176 -0.009462648 -0.010939711 15 1 -0.008010062 0.003785403 0.002080709 16 1 -0.010973442 0.000555988 0.000403307 ------------------------------------------------------------------- Cartesian Forces: Max 0.041042510 RMS 0.013830717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022641212 RMS 0.009229578 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 LST/QST climbing along tangent vector Eigenvalues --- -0.16232 0.00688 0.01164 0.01786 0.01897 Eigenvalues --- 0.01969 0.03147 0.04363 0.05183 0.05507 Eigenvalues --- 0.05625 0.05650 0.06180 0.06667 0.07191 Eigenvalues --- 0.07396 0.07812 0.07916 0.07981 0.08361 Eigenvalues --- 0.08457 0.10103 0.12390 0.15409 0.15831 Eigenvalues --- 0.16411 0.17514 0.31217 0.34317 0.34340 Eigenvalues --- 0.34422 0.34435 0.34438 0.34445 0.34524 Eigenvalues --- 0.34535 0.34599 0.37299 0.38262 0.39349 Eigenvalues --- 0.41477 0.500031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D42 D16 A25 1 0.57247 -0.52375 0.22610 -0.18455 0.15982 D19 D39 D32 A30 D38 1 -0.15498 0.14668 0.13696 -0.13676 -0.12801 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00258 -0.00258 0.02776 -0.16232 2 R2 -0.00277 -0.00277 -0.00194 0.00688 3 R3 0.05062 0.05062 -0.01691 0.01164 4 R4 -0.52375 -0.52375 0.00223 0.01786 5 R5 -0.00274 -0.00274 0.00056 0.01897 6 R6 -0.05870 -0.05870 0.00203 0.01969 7 R7 -0.00884 -0.00884 0.00338 0.03147 8 R8 -0.00656 -0.00656 -0.00081 0.04363 9 R9 0.57247 0.57247 0.01008 0.05183 10 R10 -0.00734 -0.00734 -0.00058 0.05507 11 R11 -0.00848 -0.00848 -0.00019 0.05625 12 R12 -0.08033 -0.08033 0.00202 0.05650 13 R13 -0.00253 -0.00253 -0.00166 0.06180 14 R14 0.02785 0.02785 0.00498 0.06667 15 R15 -0.00151 -0.00151 -0.00116 0.07191 16 R16 -0.00167 -0.00167 0.00074 0.07396 17 A1 -0.01001 -0.01001 -0.00161 0.07812 18 A2 -0.01689 -0.01689 0.00220 0.07916 19 A3 0.01543 0.01543 -0.00017 0.07981 20 A4 -0.01174 -0.01174 0.00019 0.08361 21 A5 -0.03122 -0.03122 -0.00290 0.08457 22 A6 0.11947 0.11947 -0.00020 0.10103 23 A7 -0.00929 -0.00929 -0.00056 0.12390 24 A8 -0.00407 -0.00407 0.00853 0.15409 25 A9 0.00995 0.00995 0.00077 0.15831 26 A10 0.02999 0.02999 0.00752 0.16411 27 A11 0.02002 0.02002 0.00008 0.17514 28 A12 -0.08472 -0.08472 0.00717 0.31217 29 A13 0.02221 0.02221 -0.00466 0.34317 30 A14 -0.02843 -0.02843 -0.00029 0.34340 31 A15 -0.01463 -0.01463 -0.00348 0.34422 32 A16 -0.06734 -0.06734 0.00068 0.34435 33 A17 0.04380 0.04380 0.00005 0.34438 34 A18 -0.06032 -0.06032 0.00112 0.34445 35 A19 -0.08998 -0.08998 -0.00260 0.34524 36 A20 0.05865 0.05865 0.00013 0.34535 37 A21 0.06978 0.06978 -0.00005 0.34599 38 A22 0.01161 0.01161 0.00707 0.37299 39 A23 -0.00435 -0.00435 -0.00130 0.38262 40 A24 -0.01621 -0.01621 -0.00215 0.39349 41 A25 0.15982 0.15982 0.00055 0.41477 42 A26 0.00001 0.00001 -0.03063 0.50003 43 A27 0.05898 0.05898 0.000001000.00000 44 A28 0.02605 0.02605 0.000001000.00000 45 A29 0.00788 0.00788 0.000001000.00000 46 A30 -0.13676 -0.13676 0.000001000.00000 47 D1 -0.12472 -0.12472 0.000001000.00000 48 D2 -0.09673 -0.09673 0.000001000.00000 49 D3 -0.00501 -0.00501 0.000001000.00000 50 D4 0.02297 0.02297 0.000001000.00000 51 D5 -0.03607 -0.03607 0.000001000.00000 52 D6 -0.00808 -0.00808 0.000001000.00000 53 D7 -0.00248 -0.00248 0.000001000.00000 54 D8 0.07231 0.07231 0.000001000.00000 55 D9 -0.05393 -0.05393 0.000001000.00000 56 D10 -0.01720 -0.01720 0.000001000.00000 57 D11 0.05759 0.05759 0.000001000.00000 58 D12 -0.06864 -0.06864 0.000001000.00000 59 D13 -0.00367 -0.00367 0.000001000.00000 60 D14 0.07113 0.07113 0.000001000.00000 61 D15 -0.05511 -0.05511 0.000001000.00000 62 D16 -0.18455 -0.18455 0.000001000.00000 63 D17 -0.04199 -0.04199 0.000001000.00000 64 D18 -0.10427 -0.10427 0.000001000.00000 65 D19 -0.15498 -0.15498 0.000001000.00000 66 D20 -0.01242 -0.01242 0.000001000.00000 67 D21 -0.07470 -0.07470 0.000001000.00000 68 D22 -0.04878 -0.04878 0.000001000.00000 69 D23 0.06278 0.06278 0.000001000.00000 70 D24 0.00398 0.00398 0.000001000.00000 71 D25 -0.05600 -0.05600 0.000001000.00000 72 D26 0.05556 0.05556 0.000001000.00000 73 D27 -0.00325 -0.00325 0.000001000.00000 74 D28 -0.05894 -0.05894 0.000001000.00000 75 D29 0.05262 0.05262 0.000001000.00000 76 D30 -0.00619 -0.00619 0.000001000.00000 77 D31 0.05544 0.05544 0.000001000.00000 78 D32 0.13696 0.13696 0.000001000.00000 79 D33 -0.06144 -0.06144 0.000001000.00000 80 D34 0.02008 0.02008 0.000001000.00000 81 D35 0.03570 0.03570 0.000001000.00000 82 D36 0.11722 0.11722 0.000001000.00000 83 D37 -0.02258 -0.02258 0.000001000.00000 84 D38 -0.12801 -0.12801 0.000001000.00000 85 D39 0.14668 0.14668 0.000001000.00000 86 D40 0.05684 0.05684 0.000001000.00000 87 D41 -0.04859 -0.04859 0.000001000.00000 88 D42 0.22610 0.22610 0.000001000.00000 RFO step: Lambda0=4.615712177D-03 Lambda=-1.60686851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.05755563 RMS(Int)= 0.00290208 Iteration 2 RMS(Cart)= 0.00356810 RMS(Int)= 0.00071762 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00071759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03671 -0.00456 0.00000 -0.00235 -0.00235 2.03436 R2 2.04030 -0.00481 0.00000 -0.00370 -0.00370 2.03660 R3 2.64273 -0.01472 0.00000 -0.00620 -0.00648 2.63625 R4 4.58193 0.00060 0.00000 -0.05250 -0.05244 4.52949 R5 2.05038 -0.01135 0.00000 -0.00978 -0.00978 2.04060 R6 2.58510 -0.01912 0.00000 0.00176 0.00176 2.58686 R7 2.04145 -0.00448 0.00000 -0.00291 -0.00291 2.03855 R8 2.04758 -0.00518 0.00000 -0.00679 -0.00679 2.04079 R9 4.93218 0.02160 0.00000 -0.21995 -0.22002 4.71216 R10 2.04456 -0.00509 0.00000 -0.00596 -0.00596 2.03860 R11 2.04250 -0.00541 0.00000 -0.00536 -0.00536 2.03714 R12 2.57466 -0.01948 0.00000 0.01588 0.01589 2.59055 R13 2.05136 -0.01102 0.00000 -0.00863 -0.00863 2.04273 R14 2.63659 -0.01134 0.00000 -0.00063 -0.00034 2.63624 R15 2.04556 -0.00591 0.00000 -0.00899 -0.00899 2.03658 R16 2.04169 -0.00509 0.00000 -0.00681 -0.00681 2.03487 A1 2.02957 0.00228 0.00000 0.00269 0.00224 2.03181 A2 2.10953 -0.00101 0.00000 0.00547 0.00579 2.11533 A3 1.71856 0.00106 0.00000 -0.02993 -0.03045 1.68811 A4 2.08451 -0.00233 0.00000 -0.00578 -0.00573 2.07878 A5 1.79249 -0.01395 0.00000 -0.01968 -0.02001 1.77247 A6 1.52816 0.01527 0.00000 0.04286 0.04371 1.57187 A7 2.05464 -0.00580 0.00000 0.00648 0.00569 2.06033 A8 2.15705 0.00884 0.00000 -0.01539 -0.01593 2.14111 A9 2.06320 -0.00417 0.00000 0.00061 -0.00019 2.06301 A10 2.09969 0.00035 0.00000 0.01160 0.01184 2.11153 A11 2.07881 -0.00072 0.00000 0.00468 0.00575 2.08456 A12 1.49625 0.00832 0.00000 0.05343 0.05423 1.55047 A13 1.96163 0.00619 0.00000 0.01887 0.01565 1.97729 A14 1.82657 -0.00074 0.00000 -0.04361 -0.04488 1.78170 A15 1.90202 -0.01873 0.00000 -0.07312 -0.07382 1.82820 A16 1.72562 -0.01410 0.00000 0.00417 0.00555 1.73118 A17 1.85890 -0.00236 0.00000 -0.06919 -0.06950 1.78940 A18 1.47764 0.01033 0.00000 0.07267 0.07373 1.55138 A19 1.95429 0.00697 0.00000 0.04413 0.04389 1.99818 A20 2.12328 -0.00291 0.00000 -0.02876 -0.03003 2.09325 A21 2.14146 -0.00239 0.00000 -0.02247 -0.02115 2.12031 A22 2.05645 -0.00388 0.00000 0.01068 0.00997 2.06642 A23 2.16576 0.00773 0.00000 -0.02038 -0.02126 2.14450 A24 2.05353 -0.00495 0.00000 0.00190 0.00141 2.05494 A25 1.58253 0.01189 0.00000 0.01574 0.01748 1.60001 A26 1.81195 -0.01516 0.00000 -0.04335 -0.04438 1.76757 A27 1.75328 0.00125 0.00000 -0.05027 -0.05093 1.70235 A28 2.11047 -0.00290 0.00000 -0.02063 -0.02120 2.08926 A29 2.11155 -0.00276 0.00000 -0.00532 -0.00583 2.10572 A30 1.95775 0.00605 0.00000 0.06013 0.05888 2.01663 D1 -0.39828 -0.00140 0.00000 0.03068 0.03054 -0.36774 D2 2.88410 0.00859 0.00000 0.10061 0.10040 2.98450 D3 3.12067 0.00135 0.00000 0.02289 0.02303 -3.13949 D4 0.11987 0.01133 0.00000 0.09282 0.09289 0.21276 D5 1.31922 0.00892 0.00000 0.02165 0.02176 1.34097 D6 -1.68159 0.01890 0.00000 0.09159 0.09162 -1.58997 D7 2.10445 0.00111 0.00000 0.00671 0.00641 2.11086 D8 -2.04687 -0.00093 0.00000 -0.01743 -0.01791 -2.06478 D9 -0.01985 0.00111 0.00000 0.01506 0.01505 -0.00480 D10 -2.09296 -0.00026 0.00000 -0.00656 -0.00643 -2.09939 D11 0.03890 -0.00229 0.00000 -0.03070 -0.03075 0.00815 D12 2.06592 -0.00025 0.00000 0.00179 0.00221 2.06813 D13 -0.00482 -0.00017 0.00000 -0.00398 -0.00399 -0.00881 D14 2.12704 -0.00221 0.00000 -0.02812 -0.02831 2.09873 D15 -2.12912 -0.00016 0.00000 0.00436 0.00465 -2.12447 D16 -2.78581 -0.01861 0.00000 -0.10345 -0.10326 -2.88908 D17 -0.23517 -0.00570 0.00000 -0.03146 -0.03119 -0.26636 D18 1.67369 -0.02264 0.00000 -0.08491 -0.08453 1.58916 D19 0.49721 -0.00847 0.00000 -0.03363 -0.03374 0.46347 D20 3.04785 0.00445 0.00000 0.03836 0.03833 3.08619 D21 -1.32647 -0.01249 0.00000 -0.01509 -0.01500 -1.34148 D22 -2.12517 0.00171 0.00000 0.01690 0.01652 -2.10865 D23 2.13025 0.00060 0.00000 -0.01083 -0.01134 2.11891 D24 -0.00883 0.00027 0.00000 -0.00312 -0.00260 -0.01142 D25 2.05961 -0.00075 0.00000 -0.00608 -0.00528 2.05433 D26 0.03185 -0.00186 0.00000 -0.03381 -0.03315 -0.00130 D27 -2.10723 -0.00220 0.00000 -0.02610 -0.02440 -2.13163 D28 -0.04212 0.00186 0.00000 0.03283 0.03128 -0.01084 D29 -2.06988 0.00076 0.00000 0.00511 0.00341 -2.06647 D30 2.07423 0.00042 0.00000 0.01281 0.01216 2.08639 D31 1.38951 0.01037 0.00000 0.00685 0.00661 1.39612 D32 -1.61796 0.02067 0.00000 0.07647 0.07609 -1.54187 D33 3.08499 0.00014 0.00000 0.05654 0.05594 3.14093 D34 0.07751 0.01045 0.00000 0.12616 0.12542 0.20293 D35 -0.46418 0.00676 0.00000 0.04471 0.04461 -0.41957 D36 2.81153 0.01707 0.00000 0.11432 0.11409 2.92562 D37 1.68264 -0.02045 0.00000 -0.10343 -0.10342 1.57922 D38 -0.17762 -0.00946 0.00000 -0.05818 -0.05824 -0.23586 D39 -2.80924 -0.01203 0.00000 -0.15358 -0.15325 -2.96249 D40 -1.32505 -0.01023 0.00000 -0.03455 -0.03499 -1.36004 D41 3.09788 0.00075 0.00000 0.01070 0.01019 3.10807 D42 0.46626 -0.00182 0.00000 -0.08470 -0.08482 0.38144 Item Value Threshold Converged? Maximum Force 0.022641 0.000450 NO RMS Force 0.009230 0.000300 NO Maximum Displacement 0.235485 0.001800 NO RMS Displacement 0.059305 0.001200 NO Predicted change in Energy=-1.989542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202829 -0.895769 -2.705144 2 1 0 0.419590 -0.660415 -3.733032 3 1 0 0.277631 -1.933728 -2.424907 4 6 0 -0.546248 -0.029970 -1.908013 5 1 0 -0.611351 1.005969 -2.205748 6 6 0 -0.992120 -0.373700 -0.660234 7 1 0 -1.751853 0.208112 -0.162227 8 1 0 -0.984319 -1.411333 -0.361019 9 6 0 1.104883 0.578409 0.295773 10 1 0 1.487794 -0.304043 0.784062 11 1 0 0.733060 1.335048 0.967595 12 6 0 1.512509 0.887853 -0.975974 13 1 0 1.112602 1.777541 -1.441825 14 6 0 2.225272 -0.001764 -1.780142 15 1 0 2.664372 -0.883211 -1.342307 16 1 0 2.669305 0.328276 -2.703952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076536 0.000000 3 H 1.077724 1.831030 0.000000 4 C 1.395042 2.158934 2.137814 0.000000 5 H 2.128120 2.484406 3.078984 1.079840 0.000000 6 C 2.425308 3.393703 2.675823 1.368907 2.106439 7 H 3.392015 4.268507 3.718334 2.134932 2.472509 8 H 2.677695 3.728982 2.474883 2.119731 3.063573 9 C 3.463005 4.270314 3.794375 2.820113 3.063638 10 H 3.765081 4.655341 3.797084 3.385220 3.880916 11 H 4.329746 5.116252 4.733010 3.430601 3.462057 12 C 2.808308 3.345590 3.403770 2.439176 2.457046 13 H 3.093581 3.416654 3.929013 2.497241 2.037379 14 C 2.396903 2.740089 2.818069 2.774612 3.040246 15 H 2.813659 3.286982 2.823498 3.369885 3.878775 16 H 2.753505 2.664157 3.303731 3.331913 3.386765 6 7 8 9 10 6 C 0.000000 7 H 1.078754 0.000000 8 H 1.079942 1.803117 0.000000 9 C 2.493569 2.916818 2.958921 0.000000 10 H 2.870683 3.413661 2.940858 1.078781 0.000000 11 H 2.923336 2.953181 3.501031 1.078007 1.813816 12 C 2.822123 3.432243 3.449432 1.370860 2.125784 13 H 3.109434 3.507931 3.966628 2.111214 3.070559 14 C 3.426973 4.298746 3.781834 2.429259 2.685217 15 H 3.754299 4.699640 3.815073 2.692888 2.498243 16 H 4.251540 5.101122 4.675954 3.392394 3.736582 11 12 13 14 15 11 H 0.000000 12 C 2.141258 0.000000 13 H 2.478942 1.080965 0.000000 14 C 3.400562 1.395040 2.125657 0.000000 15 H 3.739824 2.144215 3.081801 1.077710 0.000000 16 H 4.271170 2.153419 2.473188 1.076809 1.822582 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 1.246891 1.183409 0.188396 2 1 0 1.393192 2.100376 -0.356304 3 1 0 1.473634 1.210034 1.241661 4 6 0 1.207999 -0.047779 -0.466436 5 1 0 0.981108 -0.054447 -1.522149 6 6 0 1.204161 -1.241474 0.203626 7 1 0 1.405506 -2.167874 -0.311111 8 1 0 1.478540 -1.264836 1.247869 9 6 0 -1.288531 -1.175363 0.203586 10 1 0 -1.461505 -1.198722 1.268153 11 1 0 -1.546560 -2.086729 -0.311131 12 6 0 -1.230022 0.026195 -0.453750 13 1 0 -1.054886 0.020647 -1.520419 14 6 0 -1.148982 1.249872 0.211219 15 1 0 -1.348391 1.296958 1.269272 16 1 0 -1.269732 2.175436 -0.325687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437276 3.4989919 2.2849639 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 225.3175189350 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=4687468. SCF Done: E(RHF) = -231.563215693 A.U. after 13 cycles Convg = 0.5932D-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 0.011742368 0.018841169 0.015085003 2 1 0.000737689 0.001124812 0.004279892 3 1 0.000803430 0.003078000 -0.000950923 4 6 -0.026598702 -0.029017376 -0.013521450 5 1 -0.008810239 -0.008113406 -0.003815427 6 6 -0.009265095 0.000431809 -0.009664257 7 1 0.011410944 0.005600845 0.002470209 8 1 0.006867335 0.003742026 0.001116354 9 6 0.004873999 0.003299772 -0.007108402 10 1 -0.002679413 0.000890313 -0.003531125 11 1 -0.008272901 -0.003668660 -0.006793184 12 6 0.038122480 0.000056216 0.018666229 13 1 0.011097174 0.000182208 0.006171319 14 6 -0.022044521 0.002830039 -0.002730048 15 1 -0.003071470 0.001772093 -0.000950103 16 1 -0.004913077 -0.001049860 0.001275913 ------------------------------------------------------------------- Cartesian Forces: Max 0.038122480 RMS 0.010982830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018655214 RMS 0.007383496 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 --- -0.19936 0.00691 0.01087 0.01781 0.01937 Eigenvalues --- 0.02245 0.03497 0.04470 0.05496 0.05579 Eigenvalues --- 0.05779 0.05932 0.06405 0.07101 0.07471 Eigenvalues --- 0.07567 0.07813 0.08034 0.08170 0.08288 Eigenvalues --- 0.08802 0.09792 0.12811 0.15332 0.15669 Eigenvalues --- 0.16464 0.17695 0.31601 0.34322 0.34342 Eigenvalues --- 0.34420 0.34436 0.34440 0.34448 0.34527 Eigenvalues --- 0.34535 0.34600 0.38147 0.38818 0.40340 Eigenvalues --- 0.42372 0.512581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 R3 D19 1 0.62484 -0.50285 0.19822 -0.16839 0.16152 R14 D36 R6 R12 A25 1 -0.16101 -0.15084 0.14505 0.13933 -0.12941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00354 0.00457 -0.01206 -0.19936 2 R2 -0.00399 0.00616 -0.00028 0.00691 3 R3 0.04953 -0.16839 -0.02846 0.01087 4 R4 -0.55035 0.62484 -0.00137 0.01781 5 R5 -0.00521 -0.01551 -0.00263 0.01937 6 R6 -0.05683 0.14505 -0.00249 0.02245 7 R7 -0.01003 0.00559 -0.00135 0.03497 8 R8 -0.00851 0.00448 -0.00119 0.04470 9 R9 0.54056 -0.50285 -0.01255 0.05496 10 R10 -0.00913 0.00199 -0.00159 0.05579 11 R11 -0.01024 0.00296 -0.00003 0.05779 12 R12 -0.08431 0.13933 0.00047 0.05932 13 R13 -0.00472 -0.01851 -0.00013 0.06405 14 R14 0.02859 -0.16101 -0.00364 0.07101 15 R15 -0.00387 0.00355 0.00339 0.07471 16 R16 -0.00355 0.00075 0.00343 0.07567 17 A1 -0.00965 0.00418 0.00386 0.07813 18 A2 -0.01346 0.00884 0.00286 0.08034 19 A3 0.00686 0.02330 -0.00135 0.08170 20 A4 -0.01493 0.02798 0.00024 0.08288 21 A5 -0.04002 -0.01225 0.00015 0.08802 22 A6 0.13633 -0.12335 -0.00056 0.09792 23 A7 -0.00888 -0.03296 -0.00126 0.12811 24 A8 -0.00880 0.05990 0.01131 0.15332 25 A9 0.00927 -0.01955 0.00286 0.15669 26 A10 0.03032 -0.03530 0.01455 0.16464 27 A11 0.02005 -0.02897 0.00190 0.17695 28 A12 -0.07353 0.09557 0.01112 0.31601 29 A13 0.02159 -0.01011 -0.00580 0.34322 30 A14 -0.03983 0.04589 0.00024 0.34342 31 A15 -0.03117 0.00569 -0.00492 0.34420 32 A16 -0.00776 0.05225 -0.00079 0.34436 33 A17 0.02502 0.00536 0.00005 0.34440 34 A18 -0.04358 0.08302 0.00200 0.34448 35 A19 -0.08765 0.00928 -0.00305 0.34527 36 A20 0.04554 -0.02917 -0.00016 0.34535 37 A21 0.05686 -0.03800 0.00025 0.34600 38 A22 0.01205 -0.02836 0.00168 0.38147 39 A23 -0.01530 0.06271 0.00637 0.38818 40 A24 -0.00638 -0.02753 0.00588 0.40340 41 A25 0.16327 -0.12941 -0.00645 0.42372 42 A26 -0.01714 -0.01383 -0.05416 0.51258 43 A27 0.05348 0.01015 0.000001000.00000 44 A28 0.02530 0.01876 0.000001000.00000 45 A29 0.00606 0.01220 0.000001000.00000 46 A30 -0.11039 0.02316 0.000001000.00000 47 D1 -0.11958 0.11412 0.000001000.00000 48 D2 -0.07396 0.07595 0.000001000.00000 49 D3 0.00062 -0.01424 0.000001000.00000 50 D4 0.04624 -0.05241 0.000001000.00000 51 D5 -0.02931 0.06675 0.000001000.00000 52 D6 0.01631 0.02858 0.000001000.00000 53 D7 -0.00286 0.00054 0.000001000.00000 54 D8 0.06132 -0.01451 0.000001000.00000 55 D9 -0.04328 0.00931 0.000001000.00000 56 D10 -0.02083 0.00885 0.000001000.00000 57 D11 0.04336 -0.00619 0.000001000.00000 58 D12 -0.06125 0.01762 0.000001000.00000 59 D13 -0.00870 0.00702 0.000001000.00000 60 D14 0.05548 -0.00802 0.000001000.00000 61 D15 -0.04912 0.01579 0.000001000.00000 62 D16 -0.21539 0.19822 0.000001000.00000 63 D17 -0.05138 0.03215 0.000001000.00000 64 D18 -0.12736 0.09019 0.000001000.00000 65 D19 -0.16763 0.16152 0.000001000.00000 66 D20 -0.00361 -0.00456 0.000001000.00000 67 D21 -0.07959 0.05348 0.000001000.00000 68 D22 -0.03885 0.01258 0.000001000.00000 69 D23 0.04981 -0.01650 0.000001000.00000 70 D24 -0.00082 0.00130 0.000001000.00000 71 D25 -0.04821 0.02116 0.000001000.00000 72 D26 0.04045 -0.00793 0.000001000.00000 73 D27 -0.01018 0.00987 0.000001000.00000 74 D28 -0.04352 0.01110 0.000001000.00000 75 D29 0.04514 -0.01798 0.000001000.00000 76 D30 -0.00549 -0.00018 0.000001000.00000 77 D31 0.09761 -0.06161 0.000001000.00000 78 D32 0.15415 -0.09756 0.000001000.00000 79 D33 0.06701 0.04472 0.000001000.00000 80 D34 0.12356 0.00876 0.000001000.00000 81 D35 0.08782 -0.11489 0.000001000.00000 82 D36 0.14436 -0.15084 0.000001000.00000 83 D37 -0.03703 -0.02192 0.000001000.00000 84 D38 -0.11862 0.06798 0.000001000.00000 85 D39 0.12533 -0.08690 0.000001000.00000 86 D40 0.01714 -0.05747 0.000001000.00000 87 D41 -0.06446 0.03243 0.000001000.00000 88 D42 0.17949 -0.12245 0.000001000.00000 RFO step: Lambda0=7.267471909D-04 Lambda=-3.04730541D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.06324715 RMS(Int)= 0.00292079 Iteration 2 RMS(Cart)= 0.00376152 RMS(Int)= 0.00076840 Iteration 3 RMS(Cart)= 0.00001120 RMS(Int)= 0.00076835 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03436 -0.00369 0.00000 -0.00644 -0.00644 2.02792 R2 2.03660 -0.00316 0.00000 -0.00449 -0.00449 2.03211 R3 2.63625 -0.01734 0.00000 -0.02662 -0.02671 2.60954 R4 4.52949 0.00207 0.00000 -0.05632 -0.05625 4.47324 R5 2.04060 -0.00620 0.00000 -0.00075 -0.00075 2.03985 R6 2.58686 -0.01136 0.00000 0.00085 0.00077 2.58763 R7 2.03855 -0.00388 0.00000 -0.00773 -0.00773 2.03082 R8 2.04079 -0.00324 0.00000 -0.00629 -0.00629 2.03450 R9 4.71216 0.01252 0.00000 -0.21564 -0.21572 4.49644 R10 2.03860 -0.00328 0.00000 -0.00598 -0.00598 2.03262 R11 2.03714 -0.00396 0.00000 -0.00772 -0.00772 2.02942 R12 2.59055 -0.01454 0.00000 0.00163 0.00170 2.59225 R13 2.04273 -0.00662 0.00000 -0.00211 -0.00211 2.04062 R14 2.63624 -0.01651 0.00000 -0.02661 -0.02652 2.60973 R15 2.03658 -0.00309 0.00000 -0.00595 -0.00595 2.03062 R16 2.03487 -0.00344 0.00000 -0.00773 -0.00773 2.02714 A1 2.03181 0.00133 0.00000 0.00336 0.00285 2.03466 A2 2.11533 -0.00135 0.00000 -0.00151 -0.00165 2.11367 A3 1.68811 0.00253 0.00000 -0.01230 -0.01297 1.67513 A4 2.07878 -0.00064 0.00000 -0.00023 0.00030 2.07908 A5 1.77247 -0.01225 0.00000 -0.04496 -0.04554 1.72693 A6 1.57187 0.01110 0.00000 0.05120 0.05259 1.62447 A7 2.06033 -0.00462 0.00000 0.00453 0.00365 2.06398 A8 2.14111 0.00601 0.00000 -0.02289 -0.02378 2.11734 A9 2.06301 -0.00282 0.00000 0.00426 0.00329 2.06630 A10 2.11153 -0.00045 0.00000 0.00148 0.00182 2.11335 A11 2.08456 -0.00050 0.00000 0.00250 0.00396 2.08852 A12 1.55047 0.00770 0.00000 0.06751 0.06852 1.61899 A13 1.97729 0.00440 0.00000 0.02330 0.02007 1.99735 A14 1.78170 -0.00015 0.00000 -0.03814 -0.03935 1.74234 A15 1.82820 -0.01533 0.00000 -0.08898 -0.08951 1.73868 A16 1.73118 -0.01264 0.00000 -0.02972 -0.02968 1.70150 A17 1.78940 -0.00095 0.00000 -0.05575 -0.05642 1.73297 A18 1.55138 0.00924 0.00000 0.07966 0.08096 1.63234 A19 1.99818 0.00344 0.00000 0.02420 0.02296 2.02115 A20 2.09325 -0.00074 0.00000 -0.01239 -0.01213 2.08112 A21 2.12031 -0.00127 0.00000 -0.01149 -0.01044 2.10987 A22 2.06642 -0.00337 0.00000 0.00882 0.00760 2.07402 A23 2.14450 0.00539 0.00000 -0.02721 -0.02793 2.11657 A24 2.05494 -0.00340 0.00000 0.00420 0.00313 2.05807 A25 1.60001 0.00989 0.00000 0.03316 0.03495 1.63496 A26 1.76757 -0.01240 0.00000 -0.05516 -0.05576 1.71181 A27 1.70235 0.00245 0.00000 -0.02267 -0.02344 1.67891 A28 2.08926 -0.00091 0.00000 -0.00605 -0.00592 2.08334 A29 2.10572 -0.00128 0.00000 -0.00301 -0.00309 2.10263 A30 2.01663 0.00202 0.00000 0.02584 0.02482 2.04145 D1 -0.36774 -0.00120 0.00000 0.01823 0.01815 -0.34959 D2 2.98450 0.00710 0.00000 0.09583 0.09544 3.07994 D3 -3.13949 0.00058 0.00000 0.01247 0.01287 -3.12662 D4 0.21276 0.00889 0.00000 0.09006 0.09015 0.30291 D5 1.34097 0.00843 0.00000 0.03500 0.03507 1.37605 D6 -1.58997 0.01674 0.00000 0.11260 0.11236 -1.47761 D7 2.11086 0.00061 0.00000 0.00568 0.00560 2.11646 D8 -2.06478 0.00024 0.00000 -0.00071 -0.00124 -2.06602 D9 -0.00480 -0.00008 0.00000 0.00562 0.00581 0.00101 D10 -2.09939 -0.00026 0.00000 -0.00554 -0.00512 -2.10452 D11 0.00815 -0.00063 0.00000 -0.01193 -0.01195 -0.00381 D12 2.06813 -0.00095 0.00000 -0.00561 -0.00491 2.06322 D13 -0.00881 0.00025 0.00000 0.00100 0.00082 -0.00799 D14 2.09873 -0.00012 0.00000 -0.00539 -0.00602 2.09272 D15 -2.12447 -0.00044 0.00000 0.00093 0.00103 -2.12344 D16 -2.88908 -0.01417 0.00000 -0.10925 -0.10890 -2.99798 D17 -0.26636 -0.00533 0.00000 -0.04273 -0.04252 -0.30888 D18 1.58916 -0.01866 0.00000 -0.10605 -0.10543 1.48372 D19 0.46347 -0.00565 0.00000 -0.03156 -0.03155 0.43192 D20 3.08619 0.00319 0.00000 0.03495 0.03483 3.12102 D21 -1.34148 -0.01013 0.00000 -0.02836 -0.02808 -1.36956 D22 -2.10865 0.00035 0.00000 0.00171 0.00251 -2.10614 D23 2.11891 0.00122 0.00000 0.00260 0.00216 2.12107 D24 -0.01142 0.00032 0.00000 0.00101 0.00164 -0.00978 D25 2.05433 -0.00101 0.00000 -0.01182 -0.01020 2.04413 D26 -0.00130 -0.00015 0.00000 -0.01094 -0.01055 -0.01185 D27 -2.13163 -0.00104 0.00000 -0.01253 -0.01107 -2.14270 D28 -0.01084 0.00010 0.00000 0.01254 0.01152 0.00068 D29 -2.06647 0.00096 0.00000 0.01342 0.01116 -2.05530 D30 2.08639 0.00007 0.00000 0.01183 0.01064 2.09703 D31 1.39612 0.00857 0.00000 0.00803 0.00777 1.40390 D32 -1.54187 0.01701 0.00000 0.08980 0.08924 -1.45264 D33 3.14093 -0.00074 0.00000 0.01894 0.01896 -3.12330 D34 0.20293 0.00770 0.00000 0.10071 0.10043 0.30335 D35 -0.41957 0.00407 0.00000 0.02545 0.02535 -0.39422 D36 2.92562 0.01251 0.00000 0.10722 0.10681 3.03243 D37 1.57922 -0.01696 0.00000 -0.11631 -0.11594 1.46328 D38 -0.23586 -0.00826 0.00000 -0.07080 -0.07073 -0.30659 D39 -2.96249 -0.00827 0.00000 -0.12312 -0.12263 -3.08512 D40 -1.36004 -0.00857 0.00000 -0.03559 -0.03573 -1.39577 D41 3.10807 0.00014 0.00000 0.00993 0.00948 3.11755 D42 0.38144 0.00013 0.00000 -0.04240 -0.04242 0.33902 Item Value Threshold Converged? Maximum Force 0.018655 0.000450 NO RMS Force 0.007383 0.000300 NO Maximum Displacement 0.233729 0.001800 NO RMS Displacement 0.064671 0.001200 NO Predicted change in Energy=-1.619175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211424 -0.876167 -2.685019 2 1 0 0.446565 -0.650700 -3.707506 3 1 0 0.323495 -1.901347 -2.380362 4 6 0 -0.586374 -0.035359 -1.934373 5 1 0 -0.700307 0.987235 -2.260745 6 6 0 -0.947788 -0.353798 -0.652579 7 1 0 -1.671317 0.233936 -0.117810 8 1 0 -0.860635 -1.371253 -0.311579 9 6 0 1.058443 0.544159 0.258642 10 1 0 1.416950 -0.357115 0.723534 11 1 0 0.635615 1.275736 0.921452 12 6 0 1.552968 0.907739 -0.968135 13 1 0 1.201147 1.822679 -1.421103 14 6 0 2.212494 -0.000266 -1.772953 15 1 0 2.592044 -0.908341 -1.341651 16 1 0 2.639232 0.310136 -2.706904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073129 0.000000 3 H 1.075346 1.827724 0.000000 4 C 1.380909 2.142337 2.123364 0.000000 5 H 2.117434 2.468049 3.066982 1.079443 0.000000 6 C 2.397385 3.371194 2.645052 1.369314 2.108510 7 H 3.371587 4.260742 3.695652 2.132961 2.470322 8 H 2.650969 3.709486 2.441930 2.119739 3.063890 9 C 3.376375 4.187173 3.672191 2.801889 3.104324 10 H 3.652525 4.545543 3.635171 3.343846 3.898202 11 H 4.221049 5.017385 4.592739 3.371642 3.463279 12 C 2.815981 3.340212 3.375937 2.529790 2.598924 13 H 3.140191 3.451759 3.944467 2.628875 2.240199 14 C 2.367139 2.698901 2.747976 2.803739 3.114083 15 H 2.733683 3.204174 2.685386 3.348994 3.908646 16 H 2.702229 2.594648 3.218684 3.334772 3.436574 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.076611 1.808696 0.000000 9 C 2.379414 2.773002 2.770707 0.000000 10 H 2.735998 3.254933 2.699505 1.075615 0.000000 11 H 2.764077 2.736302 3.281109 1.073921 1.820949 12 C 2.818658 3.401922 3.383837 1.371761 2.116625 13 H 3.153665 3.531816 3.960200 2.115779 3.065541 14 C 3.371588 4.228278 3.668698 2.399086 2.644368 15 H 3.648664 4.580265 3.632675 2.650024 2.439198 16 H 4.186618 5.028921 4.562205 3.368698 3.702310 11 12 13 14 15 11 H 0.000000 12 C 2.132487 0.000000 13 H 2.471142 1.079848 0.000000 14 C 3.372618 1.381007 2.114179 0.000000 15 H 3.703977 2.125404 3.065840 1.074560 0.000000 16 H 4.255800 2.135513 2.451359 1.072716 1.830527 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 1.181292 1.206721 0.194610 2 1 0 1.284252 2.137184 -0.330028 3 1 0 1.356504 1.230526 1.255319 4 6 0 1.256497 -0.000260 -0.472061 5 1 0 1.092044 -0.005939 -1.538889 6 6 0 1.197258 -1.190599 0.202182 7 1 0 1.386350 -2.122222 -0.299042 8 1 0 1.376906 -1.211306 1.263496 9 6 0 -1.182115 -1.204537 0.201338 10 1 0 -1.322554 -1.226500 1.267519 11 1 0 -1.349901 -2.133067 -0.311482 12 6 0 -1.273263 -0.007279 -0.461982 13 1 0 -1.148125 0.004708 -1.534488 14 6 0 -1.185746 1.194519 0.212706 15 1 0 -1.328731 1.212670 1.277555 16 1 0 -1.310283 2.122549 -0.310717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5079517 3.5637746 2.3366792 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8569373890 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=4687468. SCF Done: E(RHF) = -231.579632090 A.U. after 13 cycles Convg = 0.4524D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006416175 0.014309795 0.006473707 2 1 0.000721217 0.000320943 0.001187027 3 1 0.001634646 0.001226051 -0.000903421 4 6 -0.012903486 -0.021478615 -0.012048504 5 1 -0.007375728 -0.006463770 -0.002635187 6 6 -0.000231144 0.005974936 0.005115577 7 1 0.005510021 0.003648484 0.001194791 8 1 0.003144566 0.001783491 -0.000015627 9 6 -0.007759232 0.002398280 -0.003213063 10 1 -0.002111666 0.000308314 -0.000520304 11 1 -0.003949300 -0.001829208 -0.002153188 12 6 0.025922061 -0.004540282 0.007845639 13 1 0.007980997 0.000226847 0.005486977 14 6 -0.015924626 0.005737400 -0.003666266 15 1 -0.000462124 -0.000064065 -0.001947162 16 1 -0.000612380 -0.001558599 -0.000200995 ------------------------------------------------------------------- Cartesian Forces: Max 0.025922061 RMS 0.007289479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012840376 RMS 0.004830018 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 --- -0.20005 0.00675 0.00934 0.01719 0.02016 Eigenvalues --- 0.02457 0.03729 0.04681 0.05438 0.05797 Eigenvalues --- 0.05881 0.06104 0.06619 0.06933 0.07494 Eigenvalues --- 0.07665 0.07781 0.07849 0.08312 0.08597 Eigenvalues --- 0.08970 0.09371 0.13486 0.15081 0.15352 Eigenvalues --- 0.16507 0.17915 0.31419 0.34333 0.34342 Eigenvalues --- 0.34425 0.34436 0.34440 0.34450 0.34532 Eigenvalues --- 0.34535 0.34600 0.38166 0.38777 0.40270 Eigenvalues --- 0.42357 0.508001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 R3 R14 1 0.62095 -0.51723 0.18952 -0.16876 -0.16052 D19 R6 D36 R12 A25 1 0.15912 0.14695 -0.14307 0.14147 -0.12674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00505 0.00467 -0.00054 -0.20005 2 R2 -0.00505 0.00609 -0.00083 0.00675 3 R3 0.04232 -0.16876 -0.02422 0.00934 4 R4 -0.56142 0.62095 -0.00156 0.01719 5 R5 -0.00539 -0.01584 -0.00402 0.02016 6 R6 -0.05825 0.14695 -0.00707 0.02457 7 R7 -0.01181 0.00558 -0.00139 0.03729 8 R8 -0.00996 0.00428 -0.00104 0.04681 9 R9 0.48910 -0.51723 0.00203 0.05438 10 R10 -0.01051 0.00193 0.00836 0.05797 11 R11 -0.01201 0.00303 -0.00307 0.05881 12 R12 -0.08214 0.14147 0.00108 0.06104 13 R13 -0.00522 -0.01886 0.00103 0.06619 14 R14 0.02324 -0.16052 -0.00188 0.06933 15 R15 -0.00526 0.00358 -0.00002 0.07494 16 R16 -0.00535 0.00093 0.00154 0.07665 17 A1 -0.00954 0.00407 0.00171 0.07781 18 A2 -0.01551 0.00966 -0.00001 0.07849 19 A3 0.00191 0.02482 -0.00086 0.08312 20 A4 -0.01221 0.02709 0.00023 0.08597 21 A5 -0.05084 -0.01590 0.00054 0.08970 22 A6 0.15023 -0.12193 -0.00050 0.09371 23 A7 -0.00861 -0.03142 -0.00121 0.13486 24 A8 -0.01693 0.05949 0.00484 0.15081 25 A9 0.00941 -0.01899 0.00118 0.15352 26 A10 0.03044 -0.03358 0.00877 0.16507 27 A11 0.01735 -0.02426 0.00157 0.17915 28 A12 -0.05459 0.09345 0.01234 0.31419 29 A13 0.02040 -0.00544 -0.00136 0.34333 30 A14 -0.05032 0.04811 -0.00011 0.34342 31 A15 -0.05255 0.00153 -0.00167 0.34425 32 A16 -0.01614 0.05126 -0.00036 0.34436 33 A17 0.00944 0.00763 -0.00012 0.34440 34 A18 -0.02335 0.08258 -0.00073 0.34450 35 A19 -0.08214 0.01030 -0.00082 0.34532 36 A20 0.04330 -0.03091 0.00001 0.34535 37 A21 0.05223 -0.03652 0.00009 0.34600 38 A22 0.01396 -0.02809 0.00645 0.38166 39 A23 -0.02712 0.06242 0.01083 0.38777 40 A24 -0.00514 -0.02561 0.00906 0.40270 41 A25 0.17118 -0.12674 -0.00532 0.42357 42 A26 -0.02762 -0.01864 -0.02765 0.50800 43 A27 0.04729 0.01108 0.000001000.00000 44 A28 0.02729 0.01531 0.000001000.00000 45 A29 0.00618 0.01110 0.000001000.00000 46 A30 -0.10134 0.02173 0.000001000.00000 47 D1 -0.11474 0.11461 0.000001000.00000 48 D2 -0.05257 0.08229 0.000001000.00000 49 D3 0.00450 -0.01478 0.000001000.00000 50 D4 0.06667 -0.04710 0.000001000.00000 51 D5 -0.02180 0.06978 0.000001000.00000 52 D6 0.04037 0.03746 0.000001000.00000 53 D7 0.00061 0.00061 0.000001000.00000 54 D8 0.05876 -0.01230 0.000001000.00000 55 D9 -0.04071 0.00879 0.000001000.00000 56 D10 -0.01911 0.00741 0.000001000.00000 57 D11 0.03904 -0.00550 0.000001000.00000 58 D12 -0.06043 0.01559 0.000001000.00000 59 D13 -0.00740 0.00671 0.000001000.00000 60 D14 0.05076 -0.00620 0.000001000.00000 61 D15 -0.04871 0.01489 0.000001000.00000 62 D16 -0.23943 0.18952 0.000001000.00000 63 D17 -0.06071 0.02702 0.000001000.00000 64 D18 -0.15128 0.08007 0.000001000.00000 65 D19 -0.17429 0.15912 0.000001000.00000 66 D20 0.00443 -0.00338 0.000001000.00000 67 D21 -0.08615 0.04967 0.000001000.00000 68 D22 -0.03817 0.01221 0.000001000.00000 69 D23 0.04916 -0.01332 0.000001000.00000 70 D24 -0.00080 0.00376 0.000001000.00000 71 D25 -0.04828 0.01678 0.000001000.00000 72 D26 0.03905 -0.00876 0.000001000.00000 73 D27 -0.01091 0.00832 0.000001000.00000 74 D28 -0.04093 0.00865 0.000001000.00000 75 D29 0.04640 -0.01688 0.000001000.00000 76 D30 -0.00356 0.00020 0.000001000.00000 77 D31 0.09904 -0.05891 0.000001000.00000 78 D32 0.17353 -0.08953 0.000001000.00000 79 D33 0.07403 0.04327 0.000001000.00000 80 D34 0.14852 0.01264 0.000001000.00000 81 D35 0.09202 -0.11244 0.000001000.00000 82 D36 0.16651 -0.14307 0.000001000.00000 83 D37 -0.06081 -0.03088 0.000001000.00000 84 D38 -0.13411 0.06242 0.000001000.00000 85 D39 0.09951 -0.09303 0.000001000.00000 86 D40 0.00997 -0.06068 0.000001000.00000 87 D41 -0.06333 0.03262 0.000001000.00000 88 D42 0.17029 -0.12282 0.000001000.00000 RFO step: Lambda0=1.431659334D-06 Lambda=-2.36119073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.06109728 RMS(Int)= 0.00231134 Iteration 2 RMS(Cart)= 0.00342785 RMS(Int)= 0.00045667 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00045665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02792 -0.00091 0.00000 -0.00055 -0.00055 2.02737 R2 2.03211 -0.00125 0.00000 -0.00158 -0.00158 2.03053 R3 2.60954 -0.00812 0.00000 -0.00339 -0.00334 2.60620 R4 4.47324 0.00177 0.00000 -0.12530 -0.12505 4.34819 R5 2.03985 -0.00455 0.00000 -0.00192 -0.00192 2.03793 R6 2.58763 0.00125 0.00000 0.01763 0.01758 2.60521 R7 2.03082 -0.00112 0.00000 -0.00192 -0.00192 2.02890 R8 2.03450 -0.00144 0.00000 -0.00319 -0.00319 2.03131 R9 4.49644 0.00172 0.00000 -0.21361 -0.21386 4.28258 R10 2.03262 -0.00119 0.00000 -0.00173 -0.00173 2.03089 R11 2.02942 -0.00102 0.00000 -0.00102 -0.00102 2.02840 R12 2.59225 -0.00055 0.00000 0.01722 0.01720 2.60945 R13 2.04062 -0.00471 0.00000 -0.00252 -0.00252 2.03809 R14 2.60973 -0.00737 0.00000 -0.00379 -0.00378 2.60594 R15 2.03062 -0.00089 0.00000 -0.00106 -0.00106 2.02957 R16 2.02714 -0.00052 0.00000 -0.00017 -0.00017 2.02696 A1 2.03466 0.00019 0.00000 -0.00480 -0.00506 2.02960 A2 2.11367 -0.00089 0.00000 0.00136 0.00082 2.11449 A3 1.67513 0.00320 0.00000 0.00586 0.00559 1.68073 A4 2.07908 0.00047 0.00000 0.00224 0.00302 2.08211 A5 1.72693 -0.00943 0.00000 -0.05471 -0.05469 1.67224 A6 1.62447 0.00656 0.00000 0.05051 0.05034 1.67480 A7 2.06398 -0.00453 0.00000 -0.00195 -0.00222 2.06176 A8 2.11734 0.00742 0.00000 -0.00113 -0.00175 2.11558 A9 2.06630 -0.00402 0.00000 -0.00880 -0.00894 2.05736 A10 2.11335 -0.00051 0.00000 0.00107 0.00136 2.11471 A11 2.08852 -0.00059 0.00000 -0.00197 -0.00071 2.08781 A12 1.61899 0.00656 0.00000 0.06477 0.06427 1.68326 A13 1.99735 0.00230 0.00000 0.01246 0.01070 2.00806 A14 1.74234 0.00047 0.00000 -0.02473 -0.02479 1.71756 A15 1.73868 -0.01032 0.00000 -0.07085 -0.07095 1.66773 A16 1.70150 -0.00919 0.00000 -0.04041 -0.04047 1.66103 A17 1.73297 0.00101 0.00000 -0.02650 -0.02636 1.70661 A18 1.63234 0.00623 0.00000 0.06295 0.06241 1.69475 A19 2.02115 0.00085 0.00000 0.00461 0.00367 2.02481 A20 2.08112 0.00024 0.00000 -0.00414 -0.00334 2.07778 A21 2.10987 -0.00045 0.00000 0.00011 0.00037 2.11024 A22 2.07402 -0.00489 0.00000 -0.00925 -0.00955 2.06447 A23 2.11657 0.00735 0.00000 -0.00167 -0.00190 2.11467 A24 2.05807 -0.00356 0.00000 -0.00052 -0.00098 2.05709 A25 1.63496 0.00648 0.00000 0.04328 0.04304 1.67800 A26 1.71181 -0.00897 0.00000 -0.05475 -0.05464 1.65717 A27 1.67891 0.00289 0.00000 0.00142 0.00112 1.68002 A28 2.08334 0.00010 0.00000 -0.00092 -0.00021 2.08313 A29 2.10263 -0.00004 0.00000 0.00518 0.00481 2.10745 A30 2.04145 -0.00027 0.00000 -0.00113 -0.00152 2.03994 D1 -0.34959 -0.00023 0.00000 0.02008 0.01995 -0.32963 D2 3.07994 0.00497 0.00000 0.06846 0.06848 -3.13477 D3 -3.12662 0.00044 0.00000 0.02484 0.02480 -3.10181 D4 0.30291 0.00564 0.00000 0.07322 0.07333 0.37624 D5 1.37605 0.00746 0.00000 0.05845 0.05830 1.43435 D6 -1.47761 0.01266 0.00000 0.10683 0.10682 -1.37078 D7 2.11646 0.00101 0.00000 0.01155 0.01193 2.12839 D8 -2.06602 0.00100 0.00000 0.01073 0.01048 -2.05554 D9 0.00101 -0.00044 0.00000 -0.00108 -0.00095 0.00006 D10 -2.10452 0.00004 0.00000 -0.00314 -0.00250 -2.10702 D11 -0.00381 0.00004 0.00000 -0.00396 -0.00395 -0.00776 D12 2.06322 -0.00140 0.00000 -0.01577 -0.01539 2.04783 D13 -0.00799 0.00047 0.00000 0.00153 0.00132 -0.00667 D14 2.09272 0.00047 0.00000 0.00071 -0.00013 2.09259 D15 -2.12344 -0.00097 0.00000 -0.01111 -0.01156 -2.13500 D16 -2.99798 -0.00824 0.00000 -0.08804 -0.08811 -3.08609 D17 -0.30888 -0.00462 0.00000 -0.05549 -0.05547 -0.36435 D18 1.48372 -0.01284 0.00000 -0.09983 -0.10009 1.38364 D19 0.43192 -0.00296 0.00000 -0.04069 -0.04078 0.39115 D20 3.12102 0.00067 0.00000 -0.00814 -0.00813 3.11289 D21 -1.36956 -0.00756 0.00000 -0.05247 -0.05275 -1.42231 D22 -2.10614 0.00026 0.00000 -0.00129 -0.00029 -2.10643 D23 2.12107 0.00148 0.00000 0.01041 0.01046 2.13153 D24 -0.00978 0.00032 0.00000 0.00035 0.00071 -0.00907 D25 2.04413 -0.00084 0.00000 -0.01351 -0.01234 2.03179 D26 -0.01185 0.00038 0.00000 -0.00181 -0.00158 -0.01343 D27 -2.14270 -0.00078 0.00000 -0.01187 -0.01133 -2.15403 D28 0.00068 -0.00048 0.00000 0.00021 -0.00025 0.00043 D29 -2.05530 0.00074 0.00000 0.01191 0.01051 -2.04479 D30 2.09703 -0.00043 0.00000 0.00185 0.00076 2.09779 D31 1.40390 0.00709 0.00000 0.04264 0.04301 1.44691 D32 -1.45264 0.01212 0.00000 0.08891 0.08925 -1.36339 D33 -3.12330 0.00010 0.00000 0.03173 0.03176 -3.09154 D34 0.30335 0.00513 0.00000 0.07800 0.07800 0.38135 D35 -0.39422 0.00207 0.00000 0.03441 0.03453 -0.35969 D36 3.03243 0.00710 0.00000 0.08068 0.08077 3.11320 D37 1.46328 -0.01220 0.00000 -0.10093 -0.10096 1.36232 D38 -0.30659 -0.00561 0.00000 -0.06259 -0.06265 -0.36924 D39 -3.08512 -0.00489 0.00000 -0.07216 -0.07217 3.12590 D40 -1.39577 -0.00698 0.00000 -0.05369 -0.05356 -1.44932 D41 3.11755 -0.00039 0.00000 -0.01535 -0.01525 3.10230 D42 0.33902 0.00033 0.00000 -0.02492 -0.02476 0.31426 Item Value Threshold Converged? Maximum Force 0.012840 0.000450 NO RMS Force 0.004830 0.000300 NO Maximum Displacement 0.192518 0.001800 NO RMS Displacement 0.061923 0.001200 NO Predicted change in Energy=-1.179016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240019 -0.857310 -2.676125 2 1 0 0.472479 -0.637997 -3.700259 3 1 0 0.406773 -1.869549 -2.356538 4 6 0 -0.611782 -0.051909 -1.949631 5 1 0 -0.794665 0.948636 -2.308053 6 6 0 -0.905131 -0.328034 -0.631189 7 1 0 -1.607097 0.269858 -0.081198 8 1 0 -0.758758 -1.322926 -0.251414 9 6 0 1.007182 0.522201 0.238304 10 1 0 1.323380 -0.397842 0.694940 11 1 0 0.559955 1.244185 0.894716 12 6 0 1.580690 0.909384 -0.956670 13 1 0 1.288700 1.857283 -1.380247 14 6 0 2.185989 -0.009089 -1.788340 15 1 0 2.519413 -0.946353 -1.383568 16 1 0 2.616810 0.296737 -2.721820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072841 0.000000 3 H 1.074509 1.823903 0.000000 4 C 1.379141 2.140986 2.122932 0.000000 5 H 2.113644 2.461970 3.063979 1.078426 0.000000 6 C 2.402761 3.378324 2.659734 1.378618 2.110441 7 H 3.378755 4.271585 3.716167 2.141314 2.465698 8 H 2.663377 3.725534 2.467551 2.126271 3.064481 9 C 3.314436 4.140561 3.579688 2.781674 3.148402 10 H 3.570555 4.483244 3.509645 3.295190 3.913705 11 H 4.155664 4.966292 4.504382 3.338134 3.489997 12 C 2.806267 3.339132 3.325685 2.591716 2.733147 13 H 3.185600 3.503583 3.952241 2.753370 2.454969 14 C 2.300966 2.643308 2.636242 2.802744 3.173585 15 H 2.621883 3.106780 2.502441 3.305275 3.927947 16 H 2.642546 2.535591 3.116166 3.337909 3.497762 6 7 8 9 10 6 C 0.000000 7 H 1.073648 0.000000 8 H 1.074925 1.812625 0.000000 9 C 2.266243 2.645791 2.600550 0.000000 10 H 2.594176 3.104176 2.467117 1.074698 0.000000 11 H 2.635666 2.568625 3.105266 1.073382 1.821807 12 C 2.795791 3.367110 3.309624 1.380864 2.121994 13 H 3.185842 3.548674 3.947161 2.116933 3.064831 14 C 3.315983 4.168890 3.572093 2.403985 2.657424 15 H 3.560322 4.494821 3.488551 2.659692 2.459990 16 H 4.143083 4.981465 4.485607 3.376991 3.718823 11 12 13 14 15 11 H 0.000000 12 C 2.140472 0.000000 13 H 2.466256 1.078512 0.000000 14 C 3.378383 1.379005 2.110689 0.000000 15 H 3.718670 2.123017 3.061868 1.074000 0.000000 16 H 4.267042 2.136501 2.449284 1.072623 1.829120 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 1.137204 1.215158 0.194142 2 1 0 1.241061 2.148712 -0.324199 3 1 0 1.251660 1.248475 1.262018 4 6 0 1.290759 0.012864 -0.463837 5 1 0 1.208870 0.007641 -1.539137 6 6 0 1.149722 -1.187565 0.199237 7 1 0 1.318910 -2.122103 -0.301498 8 1 0 1.252566 -1.219066 1.268767 9 6 0 -1.116349 -1.215271 0.195879 10 1 0 -1.214370 -1.248781 1.265573 11 1 0 -1.249530 -2.147912 -0.318506 12 6 0 -1.300823 -0.012538 -0.456951 13 1 0 -1.246075 -0.002002 -1.534021 14 6 0 -1.163568 1.188224 0.207118 15 1 0 -1.250452 1.210916 1.277357 16 1 0 -1.294314 2.118886 -0.309888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4953843 3.6798911 2.3782032 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 227.9337165937 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=4687468. SCF Done: E(RHF) = -231.590954847 A.U. after 12 cycles Convg = 0.6694D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116747 0.012230738 0.005485408 2 1 -0.000473707 0.000125486 0.000499405 3 1 0.001034008 0.000501936 -0.000662194 4 6 -0.007666472 -0.019149167 -0.008178521 5 1 -0.005407365 -0.004843576 -0.002074036 6 6 0.008153682 0.008429436 0.004796801 7 1 0.001566231 0.001449825 -0.000821686 8 1 -0.000150003 0.000083416 -0.000936535 9 6 -0.010959954 0.000389157 -0.007526344 10 1 -0.000386887 0.000774542 0.000686692 11 1 0.000136787 -0.000353009 -0.000697333 12 6 0.019670519 -0.006898581 0.005969503 13 1 0.005666508 0.000162119 0.003868719 14 6 -0.012265411 0.007845813 0.000489735 15 1 0.000562896 -0.000077863 -0.001511530 16 1 0.000635915 -0.000670273 0.000611916 ------------------------------------------------------------------- Cartesian Forces: Max 0.019670519 RMS 0.006140849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009637719 RMS 0.003620782 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 --- -0.19969 0.00671 0.01470 0.01640 0.02034 Eigenvalues --- 0.02441 0.03872 0.04908 0.05276 0.05860 Eigenvalues --- 0.06124 0.06334 0.06619 0.06794 0.07210 Eigenvalues --- 0.07844 0.07903 0.07936 0.08456 0.08883 Eigenvalues --- 0.08918 0.09123 0.14183 0.14933 0.15135 Eigenvalues --- 0.16647 0.18314 0.31236 0.34333 0.34342 Eigenvalues --- 0.34426 0.34436 0.34441 0.34450 0.34532 Eigenvalues --- 0.34536 0.34600 0.38113 0.38693 0.40234 Eigenvalues --- 0.42346 0.507951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 R3 R14 1 0.60989 -0.54333 0.17773 -0.16815 -0.15969 D19 R6 R12 D36 D42 1 0.15348 0.14807 0.14258 -0.13264 -0.12452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00492 0.00471 0.00495 -0.19969 2 R2 -0.00517 0.00605 0.00022 0.00671 3 R3 0.04035 -0.16815 -0.01812 0.01470 4 R4 -0.57460 0.60989 -0.00345 0.01640 5 R5 -0.00561 -0.01579 -0.00413 0.02034 6 R6 -0.05322 0.14807 -0.00394 0.02441 7 R7 -0.01182 0.00549 0.00097 0.03872 8 R8 -0.01031 0.00407 -0.00083 0.04908 9 R9 0.43019 -0.54333 0.00071 0.05276 10 R10 -0.01052 0.00187 0.00091 0.05860 11 R11 -0.01181 0.00304 0.00216 0.06124 12 R12 -0.07514 0.14258 -0.00535 0.06334 13 R13 -0.00557 -0.01887 0.00081 0.06619 14 R14 0.02218 -0.15969 0.00143 0.06794 15 R15 -0.00525 0.00357 -0.00020 0.07210 16 R16 -0.00514 0.00099 0.00020 0.07844 17 A1 -0.01114 0.00381 -0.00015 0.07903 18 A2 -0.01787 0.01167 0.00033 0.07936 19 A3 0.00328 0.02478 -0.00038 0.08456 20 A4 -0.00809 0.02573 -0.00003 0.08883 21 A5 -0.06174 -0.01943 -0.00026 0.08918 22 A6 0.15652 -0.11770 0.00055 0.09123 23 A7 -0.00870 -0.03005 -0.00101 0.14183 24 A8 -0.01914 0.05704 0.00318 0.14933 25 A9 0.00658 -0.01788 0.00097 0.15135 26 A10 0.03145 -0.03324 0.00808 0.16647 27 A11 0.01552 -0.02150 0.00165 0.18314 28 A12 -0.03958 0.09447 0.00740 0.31236 29 A13 0.01729 -0.00249 -0.00063 0.34333 30 A14 -0.05545 0.04910 -0.00020 0.34342 31 A15 -0.06557 -0.00445 -0.00058 0.34426 32 A16 -0.02129 0.04820 -0.00011 0.34436 33 A17 0.00491 0.00862 0.00006 0.34441 34 A18 -0.00835 0.08410 -0.00049 0.34450 35 A19 -0.08488 0.01094 -0.00041 0.34532 36 A20 0.04286 -0.03160 -0.00019 0.34536 37 A21 0.05113 -0.03546 0.00000 0.34600 38 A22 0.01120 -0.02714 0.00212 0.38113 39 A23 -0.03015 0.05972 0.00547 0.38693 40 A24 -0.00466 -0.02383 0.00523 0.40234 41 A25 0.17488 -0.12235 -0.00457 0.42346 42 A26 -0.03678 -0.02277 -0.02232 0.50795 43 A27 0.04850 0.01124 0.000001000.00000 44 A28 0.03100 0.01318 0.000001000.00000 45 A29 0.00509 0.01289 0.000001000.00000 46 A30 -0.10217 0.02087 0.000001000.00000 47 D1 -0.10732 0.11595 0.000001000.00000 48 D2 -0.03723 0.08931 0.000001000.00000 49 D3 0.01069 -0.01346 0.000001000.00000 50 D4 0.08078 -0.04009 0.000001000.00000 51 D5 -0.00783 0.07315 0.000001000.00000 52 D6 0.06226 0.04652 0.000001000.00000 53 D7 0.00683 0.00006 0.000001000.00000 54 D8 0.06050 -0.01045 0.000001000.00000 55 D9 -0.04219 0.00868 0.000001000.00000 56 D10 -0.01490 0.00477 0.000001000.00000 57 D11 0.03877 -0.00575 0.000001000.00000 58 D12 -0.06392 0.01339 0.000001000.00000 59 D13 -0.00628 0.00646 0.000001000.00000 60 D14 0.04739 -0.00405 0.000001000.00000 61 D15 -0.05530 0.01508 0.000001000.00000 62 D16 -0.25069 0.17773 0.000001000.00000 63 D17 -0.06977 0.01962 0.000001000.00000 64 D18 -0.16683 0.06623 0.000001000.00000 65 D19 -0.17795 0.15348 0.000001000.00000 66 D20 0.00297 -0.00464 0.000001000.00000 67 D21 -0.09408 0.04197 0.000001000.00000 68 D22 -0.03898 0.01308 0.000001000.00000 69 D23 0.05134 -0.00924 0.000001000.00000 70 D24 -0.00078 0.00512 0.000001000.00000 71 D25 -0.04896 0.01270 0.000001000.00000 72 D26 0.04136 -0.00962 0.000001000.00000 73 D27 -0.01076 0.00474 0.000001000.00000 74 D28 -0.04264 0.00728 0.000001000.00000 75 D29 0.04767 -0.01504 0.000001000.00000 76 D30 -0.00445 -0.00068 0.000001000.00000 77 D31 0.10485 -0.05275 0.000001000.00000 78 D32 0.18619 -0.07767 0.000001000.00000 79 D33 0.08475 0.04562 0.000001000.00000 80 D34 0.16609 0.02070 0.000001000.00000 81 D35 0.09045 -0.10772 0.000001000.00000 82 D36 0.17179 -0.13264 0.000001000.00000 83 D37 -0.08119 -0.03990 0.000001000.00000 84 D38 -0.14726 0.05583 0.000001000.00000 85 D39 0.08712 -0.10039 0.000001000.00000 86 D40 -0.00312 -0.06402 0.000001000.00000 87 D41 -0.06918 0.03170 0.000001000.00000 88 D42 0.16519 -0.12452 0.000001000.00000 RFO step: Lambda0=1.227173804D-04 Lambda=-1.47141652D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.05977272 RMS(Int)= 0.00223608 Iteration 2 RMS(Cart)= 0.00327201 RMS(Int)= 0.00046532 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00046527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02737 -0.00055 0.00000 -0.00097 -0.00097 2.02640 R2 2.03053 -0.00051 0.00000 -0.00075 -0.00075 2.02977 R3 2.60620 -0.00964 0.00000 -0.01050 -0.01041 2.59579 R4 4.34819 0.00426 0.00000 -0.15476 -0.15458 4.19361 R5 2.03793 -0.00289 0.00000 0.00086 0.00086 2.03879 R6 2.60521 -0.00101 0.00000 0.00351 0.00350 2.60871 R7 2.02890 -0.00064 0.00000 -0.00211 -0.00211 2.02679 R8 2.03131 -0.00043 0.00000 -0.00125 -0.00125 2.03006 R9 4.28258 -0.00051 0.00000 -0.19316 -0.19335 4.08923 R10 2.03089 -0.00049 0.00000 -0.00076 -0.00076 2.03013 R11 2.02840 -0.00072 0.00000 -0.00179 -0.00179 2.02661 R12 2.60945 -0.00233 0.00000 0.00293 0.00287 2.61233 R13 2.03809 -0.00291 0.00000 0.00091 0.00091 2.03900 R14 2.60594 -0.00885 0.00000 -0.01040 -0.01043 2.59551 R15 2.02957 -0.00033 0.00000 -0.00033 -0.00033 2.02923 R16 2.02696 -0.00047 0.00000 -0.00111 -0.00111 2.02586 A1 2.02960 0.00011 0.00000 -0.00637 -0.00620 2.02340 A2 2.11449 -0.00109 0.00000 -0.00520 -0.00679 2.10770 A3 1.68073 0.00344 0.00000 0.02338 0.02295 1.70368 A4 2.08211 0.00064 0.00000 0.00049 0.00131 2.08342 A5 1.67224 -0.00684 0.00000 -0.05697 -0.05687 1.61537 A6 1.67480 0.00410 0.00000 0.06163 0.06177 1.73657 A7 2.06176 -0.00264 0.00000 0.00359 0.00316 2.06492 A8 2.11558 0.00366 0.00000 -0.01811 -0.01884 2.09674 A9 2.05736 -0.00197 0.00000 -0.00175 -0.00207 2.05529 A10 2.11471 -0.00115 0.00000 -0.00849 -0.00896 2.10575 A11 2.08781 -0.00058 0.00000 -0.00589 -0.00515 2.08266 A12 1.68326 0.00520 0.00000 0.06939 0.06934 1.75260 A13 2.00806 0.00123 0.00000 0.00622 0.00574 2.01380 A14 1.71756 0.00180 0.00000 -0.00536 -0.00540 1.71216 A15 1.66773 -0.00610 0.00000 -0.04758 -0.04744 1.62029 A16 1.66103 -0.00600 0.00000 -0.03403 -0.03399 1.62704 A17 1.70661 0.00263 0.00000 0.00340 0.00348 1.71010 A18 1.69475 0.00455 0.00000 0.06355 0.06330 1.75805 A19 2.02481 0.00015 0.00000 -0.00339 -0.00363 2.02118 A20 2.07778 0.00033 0.00000 -0.00330 -0.00280 2.07498 A21 2.11024 -0.00104 0.00000 -0.00741 -0.00837 2.10187 A22 2.06447 -0.00274 0.00000 -0.00274 -0.00330 2.06117 A23 2.11467 0.00371 0.00000 -0.01716 -0.01735 2.09733 A24 2.05709 -0.00187 0.00000 0.00396 0.00324 2.06033 A25 1.67800 0.00440 0.00000 0.05751 0.05739 1.73539 A26 1.65717 -0.00628 0.00000 -0.05027 -0.05014 1.60703 A27 1.68002 0.00315 0.00000 0.02207 0.02162 1.70164 A28 2.08313 0.00038 0.00000 0.00014 0.00095 2.08408 A29 2.10745 -0.00039 0.00000 -0.00110 -0.00263 2.10481 A30 2.03994 -0.00050 0.00000 -0.00992 -0.00978 2.03015 D1 -0.32963 -0.00041 0.00000 -0.00360 -0.00360 -0.33323 D2 -3.13477 0.00318 0.00000 0.05125 0.05123 -3.08353 D3 -3.10181 0.00062 0.00000 0.03226 0.03232 -3.06949 D4 0.37624 0.00421 0.00000 0.08712 0.08715 0.46339 D5 1.43435 0.00605 0.00000 0.06226 0.06202 1.49636 D6 -1.37078 0.00964 0.00000 0.11712 0.11685 -1.25394 D7 2.12839 0.00071 0.00000 0.01272 0.01393 2.14232 D8 -2.05554 0.00071 0.00000 0.01343 0.01382 -2.04171 D9 0.00006 -0.00037 0.00000 -0.00176 -0.00168 -0.00162 D10 -2.10702 0.00020 0.00000 0.00015 0.00102 -2.10600 D11 -0.00776 0.00021 0.00000 0.00087 0.00091 -0.00684 D12 2.04783 -0.00087 0.00000 -0.01432 -0.01459 2.03325 D13 -0.00667 0.00035 0.00000 0.00140 0.00113 -0.00555 D14 2.09259 0.00036 0.00000 0.00212 0.00102 2.09361 D15 -2.13500 -0.00072 0.00000 -0.01307 -0.01448 -2.14948 D16 -3.08609 -0.00397 0.00000 -0.07744 -0.07742 3.11967 D17 -0.36435 -0.00506 0.00000 -0.09844 -0.09832 -0.46267 D18 1.38364 -0.00922 0.00000 -0.11393 -0.11382 1.26982 D19 0.39115 -0.00026 0.00000 -0.02372 -0.02388 0.36726 D20 3.11289 -0.00135 0.00000 -0.04472 -0.04478 3.06810 D21 -1.42231 -0.00551 0.00000 -0.06021 -0.06028 -1.48260 D22 -2.10643 0.00029 0.00000 -0.00069 0.00009 -2.10634 D23 2.13153 0.00089 0.00000 0.00900 0.00981 2.14134 D24 -0.00907 0.00025 0.00000 0.00049 0.00074 -0.00833 D25 2.03179 -0.00023 0.00000 -0.00794 -0.00778 2.02401 D26 -0.01343 0.00037 0.00000 0.00175 0.00194 -0.01149 D27 -2.15403 -0.00027 0.00000 -0.00676 -0.00713 -2.16116 D28 0.00043 -0.00052 0.00000 -0.00321 -0.00343 -0.00300 D29 -2.04479 0.00008 0.00000 0.00648 0.00628 -2.03851 D30 2.09779 -0.00056 0.00000 -0.00203 -0.00278 2.09501 D31 1.44691 0.00549 0.00000 0.05129 0.05143 1.49833 D32 -1.36339 0.00895 0.00000 0.10496 0.10497 -1.25842 D33 -3.09154 0.00123 0.00000 0.04811 0.04819 -3.04335 D34 0.38135 0.00469 0.00000 0.10178 0.10173 0.48309 D35 -0.35969 -0.00031 0.00000 0.00820 0.00844 -0.35125 D36 3.11320 0.00315 0.00000 0.06187 0.06199 -3.10800 D37 1.36232 -0.00914 0.00000 -0.10937 -0.10922 1.25310 D38 -0.36924 -0.00448 0.00000 -0.08461 -0.08466 -0.45390 D39 3.12590 -0.00273 0.00000 -0.04739 -0.04740 3.07850 D40 -1.44932 -0.00553 0.00000 -0.05471 -0.05451 -1.50383 D41 3.10230 -0.00087 0.00000 -0.02995 -0.02995 3.07235 D42 0.31426 0.00088 0.00000 0.00726 0.00731 0.32157 Item Value Threshold Converged? Maximum Force 0.009638 0.000450 NO RMS Force 0.003621 0.000300 NO Maximum Displacement 0.208888 0.001800 NO RMS Displacement 0.059711 0.001200 NO Predicted change in Energy=-8.166963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268889 -0.833605 -2.656539 2 1 0 0.483030 -0.629498 -3.687251 3 1 0 0.490863 -1.828783 -2.318814 4 6 0 -0.644618 -0.075625 -1.965278 5 1 0 -0.905204 0.895136 -2.357332 6 6 0 -0.860206 -0.305265 -0.621220 7 1 0 -1.556786 0.294727 -0.068852 8 1 0 -0.674033 -1.283446 -0.218057 9 6 0 0.966054 0.503194 0.211701 10 1 0 1.246389 -0.431448 0.661114 11 1 0 0.522880 1.223802 0.870820 12 6 0 1.614547 0.912198 -0.938584 13 1 0 1.389440 1.893220 -1.327365 14 6 0 2.145827 -0.017224 -1.799034 15 1 0 2.437713 -0.979164 -1.421446 16 1 0 2.599172 0.289055 -2.720955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072326 0.000000 3 H 1.074109 1.819606 0.000000 4 C 1.373634 2.131562 2.118459 0.000000 5 H 2.111057 2.453648 3.061082 1.078883 0.000000 6 C 2.386739 3.363028 2.651098 1.380472 2.111178 7 H 3.361896 4.255333 3.710053 2.136736 2.454015 8 H 2.652858 3.715071 2.463241 2.124260 3.062051 9 C 3.240350 4.088781 3.473821 2.769211 3.202367 10 H 3.481962 4.419301 3.376883 3.255833 3.937028 11 H 4.091417 4.920602 4.415096 3.330917 3.545195 12 C 2.794636 3.348481 3.268131 2.670902 2.891761 13 H 3.233869 3.571379 3.955215 2.901839 2.705993 14 C 2.219164 2.589428 2.508152 2.796002 3.233092 15 H 2.500088 3.012794 2.305938 3.257744 3.945121 16 H 2.587418 2.501105 3.015282 3.350554 3.574942 6 7 8 9 10 6 C 0.000000 7 H 1.072532 0.000000 8 H 1.074262 1.814427 0.000000 9 C 2.163929 2.546938 2.463059 0.000000 10 H 2.469422 2.986298 2.277469 1.074297 0.000000 11 H 2.545025 2.463976 2.984048 1.072435 1.818596 12 C 2.776209 3.345902 3.252324 1.382383 2.121311 13 H 3.223799 3.580403 3.947112 2.116637 3.062449 14 C 3.241365 4.098803 3.471947 2.388672 2.651962 15 H 3.459880 4.405489 3.350179 2.651478 2.460956 16 H 4.090158 4.930078 4.410343 3.363540 3.713157 11 12 13 14 15 11 H 0.000000 12 C 2.136066 0.000000 13 H 2.455822 1.078994 0.000000 14 C 3.361878 1.373484 2.108172 0.000000 15 H 3.711351 2.118492 3.059136 1.073824 0.000000 16 H 4.252715 2.129469 2.445177 1.072038 1.822956 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 1.101639 1.200555 0.190677 2 1 0 1.235690 2.134031 -0.319752 3 1 0 1.153187 1.239830 1.262830 4 6 0 1.333811 0.008825 -0.451775 5 1 0 1.344657 0.002742 -1.530586 6 6 0 1.091522 -1.186157 0.195541 7 1 0 1.250840 -2.121249 -0.305004 8 1 0 1.142315 -1.223382 1.267955 9 6 0 -1.072340 -1.202294 0.190219 10 1 0 -1.135056 -1.243572 1.261889 11 1 0 -1.213045 -2.133992 -0.321892 12 6 0 -1.337051 -0.005297 -0.448617 13 1 0 -1.361333 0.000490 -1.527322 14 6 0 -1.117461 1.185937 0.198838 15 1 0 -1.152624 1.217302 1.271628 16 1 0 -1.265344 2.118382 -0.309042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5536450 3.7750613 2.4251494 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5431866271 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=4687468. SCF Done: E(RHF) = -231.598609576 A.U. after 13 cycles Convg = 0.6774D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847496 0.006254364 -0.001796543 2 1 -0.000495663 -0.000571408 -0.000616531 3 1 -0.000299190 -0.000015834 -0.000972580 4 6 -0.001613904 -0.010541375 -0.004582645 5 1 -0.003680834 -0.004642461 -0.001456328 6 6 0.007541209 0.008643723 0.008856642 7 1 -0.001703075 -0.000508163 -0.000666271 8 1 -0.002830738 -0.000857651 -0.001273090 9 6 -0.012548392 0.000217694 -0.002997315 10 1 0.001329299 0.001429116 0.001550068 11 1 0.001835978 0.000530624 0.001421822 12 6 0.009858599 -0.005320789 0.001563172 13 1 0.004582428 -0.000818094 0.003117133 14 6 -0.003162849 0.006101603 -0.001598900 15 1 0.001476237 0.000481256 -0.000594439 16 1 0.001558389 -0.000382604 0.000045805 ------------------------------------------------------------------- Cartesian Forces: Max 0.012548392 RMS 0.004174652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006230739 RMS 0.002414049 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 --- -0.19829 0.00661 0.01501 0.01572 0.02095 Eigenvalues --- 0.02582 0.04059 0.05007 0.05144 0.05958 Eigenvalues --- 0.06176 0.06450 0.06659 0.06773 0.06882 Eigenvalues --- 0.08004 0.08086 0.08125 0.08457 0.08815 Eigenvalues --- 0.09223 0.09348 0.14688 0.14825 0.15087 Eigenvalues --- 0.16839 0.18694 0.31082 0.34334 0.34344 Eigenvalues --- 0.34427 0.34436 0.34442 0.34451 0.34533 Eigenvalues --- 0.34537 0.34600 0.38167 0.38747 0.40223 Eigenvalues --- 0.42283 0.505861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 D16 R14 1 0.59276 -0.57299 -0.16850 0.16471 -0.15996 D19 R6 R12 D42 D36 1 0.14862 0.14754 0.14204 -0.12284 -0.12191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00359 0.00461 0.00795 -0.19829 2 R2 -0.00386 0.00607 0.00016 0.00661 3 R3 0.02226 -0.16850 -0.00605 0.01501 4 R4 -0.53617 0.59276 -0.00784 0.01572 5 R5 -0.00424 -0.01534 -0.00285 0.02095 6 R6 -0.05918 0.14754 -0.00342 0.02582 7 R7 -0.01004 0.00523 -0.00044 0.04059 8 R8 -0.00859 0.00399 0.00037 0.05007 9 R9 0.36304 -0.57299 -0.00036 0.05144 10 R10 -0.00873 0.00187 0.00040 0.05958 11 R11 -0.00992 0.00283 -0.00006 0.06176 12 R12 -0.05151 0.14204 -0.00047 0.06450 13 R13 -0.00420 -0.01842 0.00041 0.06659 14 R14 0.03441 -0.15996 0.00025 0.06773 15 R15 -0.00379 0.00363 0.00040 0.06882 16 R16 -0.00384 0.00085 -0.00003 0.08004 17 A1 -0.01192 0.00419 -0.00039 0.08086 18 A2 -0.02866 0.01463 -0.00017 0.08125 19 A3 0.00944 0.02681 0.00003 0.08457 20 A4 -0.00009 0.02521 0.00005 0.08815 21 A5 -0.05948 -0.02499 0.00041 0.09223 22 A6 0.14771 -0.11113 0.00020 0.09348 23 A7 -0.01215 -0.02739 0.00089 0.14688 24 A8 -0.01088 0.05109 0.00066 0.14825 25 A9 0.00021 -0.01566 -0.00016 0.15087 26 A10 0.02391 -0.03667 -0.00247 0.16839 27 A11 0.01980 -0.02204 0.00031 0.18694 28 A12 -0.03005 0.09845 0.00884 0.31082 29 A13 0.01506 -0.00237 0.00015 0.34334 30 A14 -0.04893 0.05139 0.00041 0.34344 31 A15 -0.06066 -0.00858 0.00010 0.34427 32 A16 -0.01634 0.04504 -0.00006 0.34436 33 A17 -0.06234 0.01207 -0.00047 0.34442 34 A18 0.02426 0.08759 0.00018 0.34451 35 A19 -0.09593 0.00855 0.00007 0.34533 36 A20 0.05062 -0.03382 0.00040 0.34537 37 A21 0.06553 -0.03759 0.00002 0.34600 38 A22 -0.00500 -0.02521 0.00560 0.38167 39 A23 -0.03243 0.05382 0.00917 0.38747 40 A24 -0.01661 -0.02095 0.00657 0.40223 41 A25 0.18617 -0.11589 -0.00114 0.42283 42 A26 -0.03944 -0.02781 -0.00917 0.50586 43 A27 -0.02653 0.01372 0.000001000.00000 44 A28 0.04206 0.01333 0.000001000.00000 45 A29 0.01884 0.01681 0.000001000.00000 46 A30 -0.11084 0.02034 0.000001000.00000 47 D1 -0.10126 0.11468 0.000001000.00000 48 D2 -0.03687 0.09581 0.000001000.00000 49 D3 0.01595 -0.01036 0.000001000.00000 50 D4 0.08034 -0.02923 0.000001000.00000 51 D5 -0.00182 0.07861 0.000001000.00000 52 D6 0.06257 0.05974 0.000001000.00000 53 D7 0.01232 -0.00046 0.000001000.00000 54 D8 0.07279 -0.00886 0.000001000.00000 55 D9 -0.04904 0.00863 0.000001000.00000 56 D10 -0.00891 0.00263 0.000001000.00000 57 D11 0.05156 -0.00577 0.000001000.00000 58 D12 -0.07026 0.01172 0.000001000.00000 59 D13 0.00002 0.00634 0.000001000.00000 60 D14 0.06049 -0.00206 0.000001000.00000 61 D15 -0.06133 0.01543 0.000001000.00000 62 D16 -0.22739 0.16471 0.000001000.00000 63 D17 -0.07226 0.00679 0.000001000.00000 64 D18 -0.15636 0.04953 0.000001000.00000 65 D19 -0.16065 0.14862 0.000001000.00000 66 D20 -0.00552 -0.00930 0.000001000.00000 67 D21 -0.08962 0.03344 0.000001000.00000 68 D22 -0.05801 0.01456 0.000001000.00000 69 D23 0.05103 -0.00410 0.000001000.00000 70 D24 -0.00559 0.00635 0.000001000.00000 71 D25 -0.05919 0.00854 0.000001000.00000 72 D26 0.04985 -0.01011 0.000001000.00000 73 D27 -0.00677 0.00033 0.000001000.00000 74 D28 -0.05731 0.00609 0.000001000.00000 75 D29 0.05173 -0.01256 0.000001000.00000 76 D30 -0.00489 -0.00211 0.000001000.00000 77 D31 0.07167 -0.04578 0.000001000.00000 78 D32 0.22987 -0.06270 0.000001000.00000 79 D33 0.08135 0.04945 0.000001000.00000 80 D34 0.23955 0.03253 0.000001000.00000 81 D35 0.10740 -0.10499 0.000001000.00000 82 D36 0.26560 -0.12191 0.000001000.00000 83 D37 -0.13703 -0.05306 0.000001000.00000 84 D38 -0.21119 0.04489 0.000001000.00000 85 D39 -0.04110 -0.10686 0.000001000.00000 86 D40 0.01859 -0.06904 0.000001000.00000 87 D41 -0.05557 0.02891 0.000001000.00000 88 D42 0.11451 -0.12284 0.000001000.00000 RFO step: Lambda0=3.182949322D-04 Lambda=-6.09832014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05161217 RMS(Int)= 0.00210292 Iteration 2 RMS(Cart)= 0.00278575 RMS(Int)= 0.00073616 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00073616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02640 0.00038 0.00000 0.00220 0.00220 2.02861 R2 2.02977 -0.00035 0.00000 -0.00161 -0.00161 2.02816 R3 2.59579 -0.00221 0.00000 0.01530 0.01535 2.61114 R4 4.19361 0.00623 0.00000 -0.18739 -0.18731 4.00630 R5 2.03879 -0.00276 0.00000 -0.00182 -0.00182 2.03697 R6 2.60871 0.00497 0.00000 0.01877 0.01873 2.62744 R7 2.02679 0.00048 0.00000 0.00195 0.00195 2.02874 R8 2.03006 -0.00019 0.00000 -0.00103 -0.00103 2.02903 R9 4.08923 -0.00027 0.00000 -0.14697 -0.14705 3.94219 R10 2.03013 -0.00025 0.00000 -0.00078 -0.00078 2.02934 R11 2.02661 0.00047 0.00000 0.00263 0.00263 2.02923 R12 2.61233 0.00372 0.00000 0.01598 0.01599 2.62831 R13 2.03900 -0.00282 0.00000 -0.00178 -0.00178 2.03723 R14 2.59551 -0.00182 0.00000 0.01278 0.01276 2.60827 R15 2.02923 -0.00024 0.00000 -0.00090 -0.00090 2.02833 R16 2.02586 0.00051 0.00000 0.00283 0.00283 2.02869 A1 2.02340 -0.00025 0.00000 -0.01604 -0.01608 2.00732 A2 2.10770 -0.00041 0.00000 -0.00159 -0.00413 2.10357 A3 1.70368 0.00302 0.00000 0.04066 0.04060 1.74428 A4 2.08342 0.00023 0.00000 -0.00896 -0.00883 2.07459 A5 1.61537 -0.00301 0.00000 -0.03464 -0.03406 1.58131 A6 1.73657 0.00099 0.00000 0.05814 0.05681 1.79338 A7 2.06492 -0.00349 0.00000 -0.00561 -0.00527 2.05965 A8 2.09674 0.00578 0.00000 0.00436 0.00345 2.10018 A9 2.05529 -0.00250 0.00000 -0.00529 -0.00501 2.05028 A10 2.10575 -0.00079 0.00000 -0.00807 -0.00943 2.09632 A11 2.08266 -0.00076 0.00000 -0.01330 -0.01414 2.06852 A12 1.75260 0.00208 0.00000 0.05112 0.04973 1.80233 A13 2.01380 0.00006 0.00000 -0.01033 -0.01107 2.00273 A14 1.71216 0.00282 0.00000 0.02111 0.02163 1.73378 A15 1.62029 -0.00149 0.00000 0.00027 0.00100 1.62130 A16 1.62704 -0.00205 0.00000 -0.00492 -0.00437 1.62266 A17 1.71010 0.00316 0.00000 0.03340 0.03385 1.74395 A18 1.75805 0.00188 0.00000 0.04673 0.04522 1.80328 A19 2.02118 -0.00045 0.00000 -0.01908 -0.01977 2.00141 A20 2.07498 -0.00010 0.00000 -0.00870 -0.00916 2.06581 A21 2.10187 -0.00079 0.00000 -0.00597 -0.00788 2.09399 A22 2.06117 -0.00321 0.00000 -0.00812 -0.00811 2.05306 A23 2.09733 0.00582 0.00000 0.00548 0.00510 2.10243 A24 2.06033 -0.00282 0.00000 -0.00541 -0.00541 2.05493 A25 1.73539 0.00132 0.00000 0.05641 0.05491 1.79031 A26 1.60703 -0.00262 0.00000 -0.02386 -0.02331 1.58372 A27 1.70164 0.00281 0.00000 0.04138 0.04130 1.74294 A28 2.08408 0.00005 0.00000 -0.00698 -0.00712 2.07696 A29 2.10481 -0.00007 0.00000 0.00056 -0.00214 2.10267 A30 2.03015 -0.00060 0.00000 -0.02292 -0.02321 2.00694 D1 -0.33323 0.00006 0.00000 -0.00362 -0.00335 -0.33658 D2 -3.08353 0.00127 0.00000 0.01609 0.01663 -3.06691 D3 -3.06949 0.00134 0.00000 0.07498 0.07459 -2.99490 D4 0.46339 0.00254 0.00000 0.09469 0.09457 0.55796 D5 1.49636 0.00423 0.00000 0.08342 0.08362 1.57998 D6 -1.25394 0.00544 0.00000 0.10313 0.10360 -1.15034 D7 2.14232 0.00089 0.00000 0.02475 0.02640 2.16872 D8 -2.04171 0.00056 0.00000 0.02035 0.02127 -2.02045 D9 -0.00162 -0.00018 0.00000 -0.00241 -0.00235 -0.00397 D10 -2.10600 0.00047 0.00000 0.00726 0.00804 -2.09796 D11 -0.00684 0.00014 0.00000 0.00286 0.00290 -0.00394 D12 2.03325 -0.00060 0.00000 -0.01991 -0.02071 2.01253 D13 -0.00555 0.00018 0.00000 -0.00084 -0.00106 -0.00660 D14 2.09361 -0.00014 0.00000 -0.00524 -0.00619 2.08742 D15 -2.14948 -0.00088 0.00000 -0.02801 -0.02981 -2.17930 D16 3.11967 -0.00041 0.00000 -0.04990 -0.05054 3.06913 D17 -0.46267 -0.00423 0.00000 -0.13414 -0.13375 -0.59642 D18 1.26982 -0.00495 0.00000 -0.10689 -0.10720 1.16262 D19 0.36726 0.00101 0.00000 -0.03021 -0.03060 0.33666 D20 3.06810 -0.00281 0.00000 -0.11445 -0.11381 2.95430 D21 -1.48260 -0.00353 0.00000 -0.08720 -0.08725 -1.56985 D22 -2.10634 0.00047 0.00000 0.00178 0.00209 -2.10425 D23 2.14134 0.00089 0.00000 0.01767 0.01852 2.15986 D24 -0.00833 0.00017 0.00000 -0.00024 -0.00022 -0.00855 D25 2.02401 -0.00018 0.00000 -0.01121 -0.01160 2.01241 D26 -0.01149 0.00023 0.00000 0.00469 0.00482 -0.00667 D27 -2.16116 -0.00048 0.00000 -0.01323 -0.01392 -2.17508 D28 -0.00300 -0.00033 0.00000 -0.00337 -0.00331 -0.00632 D29 -2.03851 0.00009 0.00000 0.01252 0.01311 -2.02540 D30 2.09501 -0.00062 0.00000 -0.00540 -0.00563 2.08938 D31 1.49833 0.00367 0.00000 0.07738 0.07747 1.57580 D32 -1.25842 0.00492 0.00000 0.10167 0.10205 -1.15637 D33 -3.04335 0.00234 0.00000 0.09677 0.09625 -2.94710 D34 0.48309 0.00358 0.00000 0.12107 0.12083 0.60392 D35 -0.35125 -0.00112 0.00000 0.00786 0.00831 -0.34294 D36 -3.10800 0.00012 0.00000 0.03216 0.03289 -3.07511 D37 1.25310 -0.00516 0.00000 -0.09547 -0.09595 1.15715 D38 -0.45390 -0.00288 0.00000 -0.09914 -0.09901 -0.55291 D39 3.07850 -0.00093 0.00000 -0.00846 -0.00904 3.06947 D40 -1.50383 -0.00383 0.00000 -0.07060 -0.07077 -1.57460 D41 3.07235 -0.00155 0.00000 -0.07427 -0.07382 2.99853 D42 0.32157 0.00040 0.00000 0.01641 0.01615 0.33772 Item Value Threshold Converged? Maximum Force 0.006231 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.203536 0.001800 NO RMS Displacement 0.051304 0.001200 NO Predicted change in Energy=-3.612513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312243 -0.807073 -2.649720 2 1 0 0.490456 -0.622801 -3.692155 3 1 0 0.572053 -1.792180 -2.312161 4 6 0 -0.664573 -0.105010 -1.969874 5 1 0 -1.012911 0.820987 -2.397778 6 6 0 -0.832669 -0.282393 -0.601137 7 1 0 -1.547060 0.312882 -0.064640 8 1 0 -0.656169 -1.256304 -0.184946 9 6 0 0.928098 0.496136 0.202277 10 1 0 1.193999 -0.435042 0.666419 11 1 0 0.517943 1.229323 0.871088 12 6 0 1.640936 0.901761 -0.921010 13 1 0 1.494694 1.911866 -1.268140 14 6 0 2.105160 -0.028606 -1.828735 15 1 0 2.384262 -1.003795 -1.477762 16 1 0 2.597495 0.287524 -2.728819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073493 0.000000 3 H 1.073258 1.810660 0.000000 4 C 1.381757 2.137394 2.119657 0.000000 5 H 2.114258 2.453578 3.057463 1.077921 0.000000 6 C 2.404747 3.379487 2.679610 1.390382 2.116094 7 H 3.375492 4.264486 3.738085 2.140872 2.446839 8 H 2.686027 3.743874 2.514108 2.124033 3.055983 9 C 3.195546 4.075554 3.418414 2.759749 3.260878 10 H 3.451475 4.418981 3.331753 3.242414 3.979618 11 H 4.072507 4.924866 4.389246 3.354080 3.632594 12 C 2.770195 3.365581 3.214830 2.725633 3.038137 13 H 3.271023 3.648134 3.957424 3.036883 2.958747 14 C 2.120043 2.536271 2.386276 2.774379 3.281461 15 H 2.388609 2.938570 2.145198 3.216424 3.964473 16 H 2.535109 2.489241 2.932778 3.372116 3.664587 6 7 8 9 10 6 C 0.000000 7 H 1.073562 0.000000 8 H 1.073718 1.808454 0.000000 9 C 2.086116 2.496244 2.393927 0.000000 10 H 2.395283 2.933810 2.195999 1.073882 0.000000 11 H 2.505371 2.445340 2.944841 1.073825 1.808052 12 C 2.761026 3.353128 3.236623 1.390843 2.122905 13 H 3.267459 3.641076 3.979551 2.118360 3.056291 14 C 3.194096 4.070303 3.440091 2.405377 2.687229 15 H 3.411384 4.380166 3.313511 2.681928 2.517482 16 H 4.076501 4.927051 4.409198 3.379604 3.744268 11 12 13 14 15 11 H 0.000000 12 C 2.140099 0.000000 13 H 2.448714 1.078054 0.000000 14 C 3.375010 1.380236 2.110064 0.000000 15 H 3.739928 2.119823 3.055545 1.073348 0.000000 16 H 4.262728 2.135524 2.447088 1.073537 1.810557 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 1.058319 1.203535 0.181354 2 1 0 1.240548 2.133776 -0.322464 3 1 0 1.072623 1.257581 1.253155 4 6 0 1.363654 0.002647 -0.430113 5 1 0 1.480829 -0.004423 -1.501622 6 6 0 1.044785 -1.201164 0.188210 7 1 0 1.222745 -2.130671 -0.318625 8 1 0 1.095171 -1.256419 1.259321 9 6 0 -1.041312 -1.205420 0.180560 10 1 0 -1.100784 -1.267667 1.250986 11 1 0 -1.222553 -2.130884 -0.333022 12 6 0 -1.361979 0.002471 -0.429862 13 1 0 -1.477900 0.005768 -1.501660 14 6 0 -1.061711 1.199861 0.187511 15 1 0 -1.072550 1.249642 1.259649 16 1 0 -1.248668 2.131710 -0.311674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329848 3.8776481 2.4408016 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 230.1512874411 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=4687468. SCF Done: E(RHF) = -231.601760006 A.U. after 13 cycles Convg = 0.4079D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008987892 0.002887975 -0.000184523 2 1 -0.001072507 0.000221079 -0.000150886 3 1 -0.001860803 -0.001217130 -0.000990293 4 6 0.001119409 -0.006970072 -0.000995364 5 1 -0.000972965 -0.002493534 -0.000614668 6 6 0.004239112 0.004712130 -0.000273371 7 1 -0.002126484 -0.000923948 -0.001472013 8 1 -0.001696106 -0.001101046 -0.000398838 9 6 -0.003182689 0.000938219 -0.004248710 10 1 0.001362921 0.000312504 0.001072589 11 1 0.001868149 0.000827646 0.000284078 12 6 0.004216211 -0.004564579 0.001125747 13 1 0.002153001 -0.000927293 0.001424275 14 6 0.002383673 0.006862923 0.003951266 15 1 0.002154017 0.000630830 0.000968787 16 1 0.000402956 0.000804296 0.000501924 ------------------------------------------------------------------- Cartesian Forces: Max 0.008987892 RMS 0.002761219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010438840 RMS 0.001820268 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 --- -0.19569 0.00660 0.01425 0.01689 0.02106 Eigenvalues --- 0.02550 0.04148 0.04731 0.05237 0.05966 Eigenvalues --- 0.06240 0.06449 0.06540 0.06841 0.07028 Eigenvalues --- 0.07919 0.08198 0.08257 0.08504 0.08959 Eigenvalues --- 0.09562 0.09788 0.14624 0.14725 0.15843 Eigenvalues --- 0.17002 0.19150 0.30783 0.34335 0.34344 Eigenvalues --- 0.34428 0.34436 0.34442 0.34451 0.34534 Eigenvalues --- 0.34537 0.34600 0.38091 0.38638 0.40222 Eigenvalues --- 0.42230 0.505441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 D16 1 0.60309 -0.56952 0.16539 0.15735 -0.15408 R6 R12 D19 D42 D36 1 -0.14959 -0.14380 -0.14098 0.11991 0.11384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00256 -0.00489 -0.00742 -0.19569 2 R2 -0.00343 -0.00588 0.00017 0.00660 3 R3 0.02316 0.16539 0.00034 0.01425 4 R4 -0.53164 -0.56952 -0.00232 0.01689 5 R5 -0.00397 0.01521 -0.00078 0.02106 6 R6 -0.05347 -0.14959 -0.00088 0.02550 7 R7 -0.00872 -0.00542 -0.00015 0.04148 8 R8 -0.00784 -0.00378 -0.00027 0.04731 9 R9 0.33010 0.60309 -0.00007 0.05237 10 R10 -0.00795 -0.00172 -0.00087 0.05966 11 R11 -0.00848 -0.00314 -0.00015 0.06240 12 R12 -0.04416 -0.14380 -0.00039 0.06449 13 R13 -0.00393 0.01830 0.00232 0.06540 14 R14 0.03685 0.15735 0.00142 0.06841 15 R15 -0.00323 -0.00354 0.00359 0.07028 16 R16 -0.00271 -0.00119 0.00049 0.07919 17 A1 -0.01453 -0.00395 -0.00001 0.08198 18 A2 -0.03685 -0.01950 0.00059 0.08257 19 A3 0.01840 -0.03110 0.00207 0.08504 20 A4 0.00031 -0.02530 0.00190 0.08959 21 A5 -0.05690 0.02884 0.00225 0.09562 22 A6 0.14110 0.10426 0.00095 0.09788 23 A7 -0.01359 0.02659 0.00089 0.14624 24 A8 -0.00557 -0.04772 0.00020 0.14725 25 A9 -0.00326 0.01371 -0.00011 0.15843 26 A10 0.02446 0.04267 -0.00395 0.17002 27 A11 0.02213 0.02741 0.00032 0.19150 28 A12 -0.03061 -0.10183 0.00309 0.30783 29 A13 0.01496 0.00780 0.00042 0.34335 30 A14 -0.04082 -0.05722 -0.00012 0.34344 31 A15 -0.05187 0.00742 0.00069 0.34428 32 A16 -0.00801 -0.04446 0.00018 0.34436 33 A17 -0.05649 -0.01942 0.00028 0.34442 34 A18 0.03040 -0.09031 -0.00010 0.34451 35 A19 -0.10879 -0.00106 0.00045 0.34534 36 A20 0.05269 0.03902 -0.00035 0.34537 37 A21 0.06783 0.04169 -0.00001 0.34600 38 A22 -0.00789 0.02384 -0.00001 0.38091 39 A23 -0.03427 -0.05080 0.00215 0.38638 40 A24 -0.01667 0.02008 0.00159 0.40222 41 A25 0.18320 0.10901 -0.00097 0.42230 42 A26 -0.03599 0.03032 -0.01259 0.50544 43 A27 -0.02263 -0.01822 0.000001000.00000 44 A28 0.04319 -0.01524 0.000001000.00000 45 A29 0.01463 -0.02320 0.000001000.00000 46 A30 -0.12347 -0.01915 0.000001000.00000 47 D1 -0.09679 -0.11338 0.000001000.00000 48 D2 -0.03596 -0.09715 0.000001000.00000 49 D3 0.02518 0.00054 0.000001000.00000 50 D4 0.08601 0.01677 0.000001000.00000 51 D5 0.00938 -0.08713 0.000001000.00000 52 D6 0.07022 -0.07089 0.000001000.00000 53 D7 0.02066 -0.00109 0.000001000.00000 54 D8 0.08212 0.00683 0.000001000.00000 55 D9 -0.05313 -0.00845 0.000001000.00000 56 D10 -0.00373 -0.00234 0.000001000.00000 57 D11 0.05772 0.00558 0.000001000.00000 58 D12 -0.07753 -0.00969 0.000001000.00000 59 D13 0.00142 -0.00603 0.000001000.00000 60 D14 0.06288 0.00189 0.000001000.00000 61 D15 -0.07238 -0.01339 0.000001000.00000 62 D16 -0.21719 -0.15408 0.000001000.00000 63 D17 -0.08389 0.01125 0.000001000.00000 64 D18 -0.15626 -0.03142 0.000001000.00000 65 D19 -0.15432 -0.14098 0.000001000.00000 66 D20 -0.02102 0.02435 0.000001000.00000 67 D21 -0.09339 -0.01832 0.000001000.00000 68 D22 -0.06588 -0.01638 0.000001000.00000 69 D23 0.05539 -0.00281 0.000001000.00000 70 D24 -0.00719 -0.00684 0.000001000.00000 71 D25 -0.06535 -0.00363 0.000001000.00000 72 D26 0.05592 0.00995 0.000001000.00000 73 D27 -0.00666 0.00591 0.000001000.00000 74 D28 -0.06441 -0.00540 0.000001000.00000 75 D29 0.05687 0.00817 0.000001000.00000 76 D30 -0.00571 0.00413 0.000001000.00000 77 D31 0.07336 0.03255 0.000001000.00000 78 D32 0.23456 0.04575 0.000001000.00000 79 D33 0.10010 -0.06054 0.000001000.00000 80 D34 0.26129 -0.04734 0.000001000.00000 81 D35 0.09104 0.10063 0.000001000.00000 82 D36 0.25224 0.11384 0.000001000.00000 83 D37 -0.14983 0.06380 0.000001000.00000 84 D38 -0.22863 -0.03187 0.000001000.00000 85 D39 -0.04249 0.10753 0.000001000.00000 86 D40 0.00954 0.07619 0.000001000.00000 87 D41 -0.06926 -0.01948 0.000001000.00000 88 D42 0.11688 0.11991 0.000001000.00000 RFO step: Lambda0=2.813017539D-04 Lambda=-1.29307034D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01750775 RMS(Int)= 0.00026879 Iteration 2 RMS(Cart)= 0.00023964 RMS(Int)= 0.00019659 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 0.00001 0.00000 0.00001 0.00001 2.02862 R2 2.02816 0.00036 0.00000 0.00098 0.00098 2.02915 R3 2.61114 -0.00641 0.00000 -0.00209 -0.00208 2.60906 R4 4.00630 0.01044 0.00000 -0.01787 -0.01787 3.98843 R5 2.03697 -0.00158 0.00000 0.00115 0.00115 2.03812 R6 2.62744 -0.00191 0.00000 -0.00870 -0.00872 2.61872 R7 2.02874 0.00017 0.00000 0.00037 0.00037 2.02910 R8 2.02903 0.00057 0.00000 0.00172 0.00172 2.03075 R9 3.94219 0.00293 0.00000 0.02730 0.02730 3.96949 R10 2.02934 0.00053 0.00000 0.00173 0.00173 2.03107 R11 2.02923 0.00003 0.00000 0.00010 0.00010 2.02933 R12 2.62831 -0.00221 0.00000 -0.00717 -0.00716 2.62116 R13 2.03723 -0.00162 0.00000 0.00138 0.00138 2.03860 R14 2.60827 -0.00525 0.00000 0.00001 0.00001 2.60828 R15 2.02833 0.00030 0.00000 0.00071 0.00071 2.02905 R16 2.02869 0.00000 0.00000 0.00000 0.00000 2.02869 A1 2.00732 0.00011 0.00000 -0.00776 -0.00846 1.99886 A2 2.10357 -0.00076 0.00000 -0.01111 -0.01170 2.09187 A3 1.74428 0.00177 0.00000 0.01644 0.01655 1.76083 A4 2.07459 -0.00023 0.00000 -0.00878 -0.00947 2.06511 A5 1.58131 0.00019 0.00000 0.02463 0.02470 1.60601 A6 1.79338 -0.00001 0.00000 0.01867 0.01873 1.81211 A7 2.05965 -0.00128 0.00000 0.00315 0.00314 2.06279 A8 2.10018 0.00182 0.00000 -0.01094 -0.01094 2.08924 A9 2.05028 -0.00065 0.00000 0.00471 0.00469 2.05497 A10 2.09632 -0.00125 0.00000 -0.01163 -0.01178 2.08454 A11 2.06852 -0.00038 0.00000 -0.00106 -0.00131 2.06721 A12 1.80233 0.00113 0.00000 0.00928 0.00931 1.81164 A13 2.00273 0.00007 0.00000 -0.00432 -0.00456 1.99817 A14 1.73378 0.00203 0.00000 0.00911 0.00917 1.74296 A15 1.62130 -0.00005 0.00000 0.01610 0.01607 1.63736 A16 1.62266 -0.00028 0.00000 0.01319 0.01314 1.63580 A17 1.74395 0.00170 0.00000 0.00907 0.00913 1.75308 A18 1.80328 0.00108 0.00000 0.01065 0.01073 1.81400 A19 2.00141 0.00006 0.00000 -0.00524 -0.00544 1.99598 A20 2.06581 -0.00005 0.00000 -0.00099 -0.00122 2.06459 A21 2.09399 -0.00129 0.00000 -0.01054 -0.01071 2.08329 A22 2.05306 -0.00106 0.00000 0.00466 0.00463 2.05769 A23 2.10243 0.00163 0.00000 -0.01238 -0.01242 2.09001 A24 2.05493 -0.00073 0.00000 0.00216 0.00212 2.05704 A25 1.79031 -0.00008 0.00000 0.01784 0.01789 1.80819 A26 1.58372 0.00024 0.00000 0.02559 0.02567 1.60939 A27 1.74294 0.00175 0.00000 0.01737 0.01745 1.76039 A28 2.07696 -0.00035 0.00000 -0.00814 -0.00886 2.06810 A29 2.10267 -0.00063 0.00000 -0.01069 -0.01126 2.09141 A30 2.00694 0.00012 0.00000 -0.00918 -0.00991 1.99703 D1 -0.33658 -0.00013 0.00000 -0.01754 -0.01733 -0.35391 D2 -3.06691 0.00033 0.00000 -0.01048 -0.01028 -3.07718 D3 -2.99490 0.00188 0.00000 0.04855 0.04836 -2.94654 D4 0.55796 0.00233 0.00000 0.05561 0.05541 0.61337 D5 1.57998 0.00173 0.00000 0.01114 0.01114 1.59112 D6 -1.15034 0.00219 0.00000 0.01820 0.01819 -1.13215 D7 2.16872 -0.00004 0.00000 0.00367 0.00365 2.17237 D8 -2.02045 -0.00035 0.00000 0.00459 0.00464 -2.01581 D9 -0.00397 -0.00001 0.00000 0.00202 0.00203 -0.00194 D10 -2.09796 0.00027 0.00000 0.00223 0.00216 -2.09580 D11 -0.00394 -0.00004 0.00000 0.00315 0.00315 -0.00079 D12 2.01253 0.00030 0.00000 0.00058 0.00054 2.01307 D13 -0.00660 0.00008 0.00000 0.00237 0.00239 -0.00422 D14 2.08742 -0.00023 0.00000 0.00329 0.00338 2.09079 D15 -2.17930 0.00011 0.00000 0.00071 0.00077 -2.17853 D16 3.06913 0.00111 0.00000 -0.01352 -0.01360 3.05553 D17 -0.59642 -0.00212 0.00000 -0.05036 -0.05031 -0.64673 D18 1.16262 -0.00163 0.00000 -0.02603 -0.02602 1.13660 D19 0.33666 0.00171 0.00000 -0.00617 -0.00624 0.33042 D20 2.95430 -0.00151 0.00000 -0.04301 -0.04296 2.91134 D21 -1.56985 -0.00103 0.00000 -0.01869 -0.01866 -1.58851 D22 -2.10425 0.00014 0.00000 -0.00152 -0.00156 -2.10580 D23 2.15986 -0.00010 0.00000 -0.00033 -0.00034 2.15952 D24 -0.00855 0.00022 0.00000 0.00354 0.00354 -0.00501 D25 2.01241 0.00029 0.00000 0.00419 0.00419 2.01660 D26 -0.00667 0.00005 0.00000 0.00539 0.00541 -0.00126 D27 -2.17508 0.00036 0.00000 0.00926 0.00928 -2.16580 D28 -0.00632 -0.00005 0.00000 0.00405 0.00405 -0.00227 D29 -2.02540 -0.00029 0.00000 0.00525 0.00527 -2.02013 D30 2.08938 0.00003 0.00000 0.00912 0.00914 2.09852 D31 1.57580 0.00107 0.00000 0.00879 0.00879 1.58459 D32 -1.15637 0.00167 0.00000 0.02305 0.02305 -1.13332 D33 -2.94710 0.00137 0.00000 0.03046 0.03043 -2.91667 D34 0.60392 0.00197 0.00000 0.04471 0.04469 0.64860 D35 -0.34294 -0.00120 0.00000 -0.00508 -0.00501 -0.34795 D36 -3.07511 -0.00060 0.00000 0.00917 0.00925 -3.06586 D37 1.15715 -0.00229 0.00000 -0.02224 -0.02219 1.13496 D38 -0.55291 -0.00242 0.00000 -0.06058 -0.06036 -0.61327 D39 3.06947 -0.00045 0.00000 0.00714 0.00697 3.07644 D40 -1.57460 -0.00162 0.00000 -0.00853 -0.00851 -1.58311 D41 2.99853 -0.00175 0.00000 -0.04688 -0.04668 2.95185 D42 0.33772 0.00022 0.00000 0.02085 0.02065 0.35837 Item Value Threshold Converged? Maximum Force 0.010439 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.062032 0.001800 NO RMS Displacement 0.017554 0.001200 NO Predicted change in Energy=-5.174186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313680 -0.802911 -2.642299 2 1 0 0.475421 -0.627752 -3.688987 3 1 0 0.552095 -1.797321 -2.314718 4 6 0 -0.680144 -0.114293 -1.975721 5 1 0 -1.045737 0.801829 -2.411939 6 6 0 -0.836340 -0.285465 -0.609466 7 1 0 -1.556987 0.310638 -0.081944 8 1 0 -0.679027 -1.264387 -0.194995 9 6 0 0.937957 0.495529 0.199414 10 1 0 1.213473 -0.430447 0.670417 11 1 0 0.538119 1.232184 0.870743 12 6 0 1.658517 0.907795 -0.911781 13 1 0 1.525491 1.923039 -1.251423 14 6 0 2.099035 -0.026218 -1.827547 15 1 0 2.404029 -0.991152 -1.468704 16 1 0 2.604375 0.296205 -2.718143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073497 0.000000 3 H 1.073779 1.806207 0.000000 4 C 1.380655 2.129378 2.113271 0.000000 5 H 2.115719 2.447135 3.052555 1.078528 0.000000 6 C 2.392218 3.364718 2.668585 1.385767 2.115412 7 H 3.360774 4.245235 3.725184 2.129744 2.435472 8 H 2.680993 3.734439 2.508567 2.119836 3.052633 9 C 3.186064 4.073741 3.424458 2.778731 3.293635 10 H 3.452889 4.425839 3.349149 3.269218 4.015402 11 H 4.066134 4.924879 4.396050 3.376318 3.670124 12 C 2.780251 3.386812 3.241922 2.765134 3.094300 13 H 3.291477 3.681154 3.989884 3.088714 3.035642 14 C 2.110585 2.542229 2.401493 2.784520 3.304053 15 H 2.404646 2.963317 2.189820 3.246240 4.000669 16 H 2.541868 2.515686 2.959299 3.392309 3.697665 6 7 8 9 10 6 C 0.000000 7 H 1.073755 0.000000 8 H 1.074626 1.806737 0.000000 9 C 2.100564 2.517557 2.422292 0.000000 10 H 2.420920 2.964912 2.241863 1.074795 0.000000 11 H 2.526542 2.479180 2.974913 1.073877 1.805706 12 C 2.782009 3.374121 3.270515 1.387056 2.119506 13 H 3.296641 3.670039 4.016917 2.118468 3.054459 14 C 3.188630 4.065354 3.451944 2.393511 2.680941 15 H 3.425825 4.394020 3.346973 2.672491 2.511504 16 H 4.077177 4.926123 4.425206 3.365831 3.734296 11 12 13 14 15 11 H 0.000000 12 C 2.130237 0.000000 13 H 2.440445 1.078783 0.000000 14 C 3.361666 1.380241 2.111983 0.000000 15 H 3.727982 2.114699 3.051483 1.073726 0.000000 16 H 4.245653 2.128763 2.441689 1.073538 1.805138 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 1.043260 1.205341 0.181150 2 1 0 1.236840 2.135158 -0.319213 3 1 0 1.082520 1.259274 1.252854 4 6 0 1.382773 0.013554 -0.427605 5 1 0 1.521409 0.009154 -1.497177 6 6 0 1.062288 -1.186796 0.186235 7 1 0 1.256213 -2.110026 -0.326591 8 1 0 1.131945 -1.248803 1.256807 9 6 0 -1.038175 -1.206843 0.181485 10 1 0 -1.109785 -1.272641 1.251872 11 1 0 -1.222867 -2.131468 -0.332490 12 6 0 -1.382267 -0.009354 -0.428058 13 1 0 -1.514185 -0.007612 -1.498743 14 6 0 -1.067237 1.186489 0.184953 15 1 0 -1.107201 1.238857 1.256656 16 1 0 -1.278748 2.113772 -0.312935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730570 3.8214793 2.4276213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8987013640 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=4687468. SCF Done: E(RHF) = -231.602110598 A.U. after 12 cycles Convg = 0.4839D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004729957 -0.000531163 -0.004842909 2 1 0.000286078 0.000370005 -0.000493440 3 1 0.000397856 -0.000514167 0.000037958 4 6 0.003307756 -0.001290676 0.002026873 5 1 -0.000104155 -0.002413217 -0.000029812 6 6 -0.001957498 0.003487926 0.001393426 7 1 -0.001345603 -0.000656217 -0.000079013 8 1 0.001145115 0.000292843 0.000529058 9 6 -0.000439031 0.003478990 0.000892042 10 1 -0.000971244 -0.000598188 -0.000448024 11 1 0.000303544 0.000288570 0.000606971 12 6 -0.002764368 -0.003728013 -0.000037928 13 1 0.001638252 -0.001556760 0.001511871 14 6 0.005377861 0.003702036 -0.000539085 15 1 -0.000027108 -0.000636288 0.000150304 16 1 -0.000117499 0.000304318 -0.000678292 ------------------------------------------------------------------- Cartesian Forces: Max 0.005377861 RMS 0.001933222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005561306 RMS 0.001312166 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18693 0.00424 0.00826 0.01407 0.02105 Eigenvalues --- 0.02780 0.04248 0.04638 0.05310 0.06049 Eigenvalues --- 0.06178 0.06510 0.06557 0.06945 0.07170 Eigenvalues --- 0.07892 0.08203 0.08229 0.08504 0.09040 Eigenvalues --- 0.09925 0.10128 0.14573 0.14651 0.16047 Eigenvalues --- 0.17840 0.19192 0.30926 0.34338 0.34344 Eigenvalues --- 0.34425 0.34436 0.34442 0.34457 0.34532 Eigenvalues --- 0.34542 0.34600 0.38378 0.38999 0.40225 Eigenvalues --- 0.42380 0.500171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.60903 -0.56156 0.16825 0.15990 -0.14715 D16 R12 D19 A12 D36 1 -0.14536 -0.14378 -0.13768 -0.11069 0.10897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00235 -0.00398 -0.00373 -0.18693 2 R2 -0.00306 -0.00512 -0.00120 0.00424 3 R3 0.02265 0.16825 0.00085 0.00826 4 R4 -0.52232 -0.56156 -0.00009 0.01407 5 R5 -0.00362 0.01146 -0.00006 0.02105 6 R6 -0.05374 -0.14715 0.00051 0.02780 7 R7 -0.00835 -0.00474 -0.00002 0.04248 8 R8 -0.00729 -0.00406 -0.00088 0.04638 9 R9 0.33147 0.60903 0.00003 0.05310 10 R10 -0.00741 -0.00207 0.00083 0.06049 11 R11 -0.00815 -0.00243 -0.00006 0.06178 12 R12 -0.04399 -0.14378 0.00026 0.06510 13 R13 -0.00355 0.01425 0.00021 0.06557 14 R14 0.03659 0.15990 -0.00043 0.06945 15 R15 -0.00290 -0.00258 -0.00015 0.07170 16 R16 -0.00251 -0.00019 0.00011 0.07892 17 A1 -0.01655 -0.00042 -0.00048 0.08203 18 A2 -0.04182 -0.01596 0.00023 0.08229 19 A3 0.02186 -0.03749 -0.00003 0.08504 20 A4 -0.00362 -0.02309 -0.00033 0.09040 21 A5 -0.05021 0.01618 -0.00057 0.09925 22 A6 0.13907 0.09333 -0.00144 0.10128 23 A7 -0.01362 0.01864 -0.00050 0.14573 24 A8 -0.00537 -0.02948 0.00004 0.14651 25 A9 -0.00351 0.00610 0.00012 0.16047 26 A10 0.02324 0.05165 -0.00290 0.17840 27 A11 0.02376 0.03154 -0.00078 0.19192 28 A12 -0.03157 -0.11069 0.00572 0.30926 29 A13 0.01565 0.01284 0.00076 0.34338 30 A14 -0.03836 -0.05980 -0.00014 0.34344 31 A15 -0.04715 -0.00541 0.00050 0.34425 32 A16 -0.00431 -0.05676 0.00010 0.34436 33 A17 -0.05579 -0.02240 0.00020 0.34442 34 A18 0.03268 -0.09973 0.00055 0.34457 35 A19 -0.11211 0.00461 0.00023 0.34532 36 A20 0.05339 0.04389 0.00041 0.34542 37 A21 0.06737 0.04980 0.00007 0.34600 38 A22 -0.00777 0.01558 0.00212 0.38378 39 A23 -0.03806 -0.03264 0.00706 0.38999 40 A24 -0.01633 0.01438 0.00235 0.40225 41 A25 0.18418 0.09918 0.00361 0.42380 42 A26 -0.03076 0.01711 -0.00376 0.50017 43 A27 -0.02275 -0.02470 0.000001000.00000 44 A28 0.03864 -0.01448 0.000001000.00000 45 A29 0.01107 -0.02048 0.000001000.00000 46 A30 -0.12767 -0.01509 0.000001000.00000 47 D1 -0.09693 -0.10358 0.000001000.00000 48 D2 -0.03742 -0.09285 0.000001000.00000 49 D3 0.03047 -0.02542 0.000001000.00000 50 D4 0.08998 -0.01468 0.000001000.00000 51 D5 0.00918 -0.09179 0.000001000.00000 52 D6 0.06869 -0.08106 0.000001000.00000 53 D7 0.02155 -0.00335 0.000001000.00000 54 D8 0.08663 0.00498 0.000001000.00000 55 D9 -0.05462 -0.00988 0.000001000.00000 56 D10 -0.00413 -0.00496 0.000001000.00000 57 D11 0.06096 0.00337 0.000001000.00000 58 D12 -0.08029 -0.01149 0.000001000.00000 59 D13 0.00211 -0.00722 0.000001000.00000 60 D14 0.06719 0.00111 0.000001000.00000 61 D15 -0.07406 -0.01375 0.000001000.00000 62 D16 -0.21304 -0.14536 0.000001000.00000 63 D17 -0.08779 0.04304 0.000001000.00000 64 D18 -0.15458 -0.01902 0.000001000.00000 65 D19 -0.15141 -0.13768 0.000001000.00000 66 D20 -0.02617 0.05072 0.000001000.00000 67 D21 -0.09295 -0.01134 0.000001000.00000 68 D22 -0.06899 -0.01471 0.000001000.00000 69 D23 0.05639 -0.00249 0.000001000.00000 70 D24 -0.00692 -0.00897 0.000001000.00000 71 D25 -0.06685 -0.00529 0.000001000.00000 72 D26 0.05854 0.00694 0.000001000.00000 73 D27 -0.00478 0.00045 0.000001000.00000 74 D28 -0.06627 -0.00784 0.000001000.00000 75 D29 0.05911 0.00439 0.000001000.00000 76 D30 -0.00421 -0.00210 0.000001000.00000 77 D31 0.07096 0.03245 0.000001000.00000 78 D32 0.23387 0.03558 0.000001000.00000 79 D33 0.10525 -0.07933 0.000001000.00000 80 D34 0.26816 -0.07620 0.000001000.00000 81 D35 0.08537 0.10584 0.000001000.00000 82 D36 0.24828 0.10897 0.000001000.00000 83 D37 -0.15008 0.07619 0.000001000.00000 84 D38 -0.23635 0.00184 0.000001000.00000 85 D39 -0.04254 0.10579 0.000001000.00000 86 D40 0.01073 0.07904 0.000001000.00000 87 D41 -0.07554 0.00468 0.000001000.00000 88 D42 0.11826 0.10863 0.000001000.00000 RFO step: Lambda0=7.452846110D-05 Lambda=-8.08160359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02921413 RMS(Int)= 0.00065166 Iteration 2 RMS(Cart)= 0.00067075 RMS(Int)= 0.00022583 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 0.00058 0.00000 0.00335 0.00335 2.03197 R2 2.02915 0.00058 0.00000 0.00349 0.00349 2.03264 R3 2.60906 0.00076 0.00000 0.01468 0.01458 2.62363 R4 3.98843 0.00371 0.00000 -0.08615 -0.08625 3.90218 R5 2.03812 -0.00200 0.00000 -0.00543 -0.00543 2.03269 R6 2.61872 0.00158 0.00000 0.00175 0.00182 2.62054 R7 2.02910 0.00050 0.00000 0.00290 0.00290 2.03200 R8 2.03075 0.00010 0.00000 0.00139 0.00139 2.03214 R9 3.96949 -0.00015 0.00000 -0.02729 -0.02719 3.94230 R10 2.03107 0.00007 0.00000 0.00126 0.00126 2.03233 R11 2.02933 0.00046 0.00000 0.00292 0.00292 2.03225 R12 2.62116 0.00050 0.00000 -0.00289 -0.00292 2.61824 R13 2.03860 -0.00214 0.00000 -0.00591 -0.00591 2.03269 R14 2.60828 0.00108 0.00000 0.01606 0.01612 2.62439 R15 2.02905 0.00061 0.00000 0.00386 0.00386 2.03291 R16 2.02869 0.00060 0.00000 0.00368 0.00368 2.03238 A1 1.99886 -0.00010 0.00000 -0.01271 -0.01332 1.98554 A2 2.09187 0.00011 0.00000 -0.00868 -0.00896 2.08291 A3 1.76083 0.00131 0.00000 0.02316 0.02351 1.78435 A4 2.06511 0.00040 0.00000 -0.00533 -0.00567 2.05945 A5 1.60601 -0.00056 0.00000 0.01854 0.01868 1.62469 A6 1.81211 -0.00148 0.00000 0.00901 0.00842 1.82053 A7 2.06279 -0.00278 0.00000 -0.01294 -0.01307 2.04973 A8 2.08924 0.00556 0.00000 0.03130 0.03093 2.12017 A9 2.05497 -0.00242 0.00000 -0.00635 -0.00644 2.04853 A10 2.08454 -0.00003 0.00000 -0.00485 -0.00507 2.07947 A11 2.06721 0.00021 0.00000 0.00167 0.00177 2.06898 A12 1.81164 -0.00054 0.00000 0.00404 0.00362 1.81527 A13 1.99817 -0.00010 0.00000 -0.00713 -0.00712 1.99105 A14 1.74296 0.00158 0.00000 0.02565 0.02586 1.76881 A15 1.63736 -0.00120 0.00000 -0.01117 -0.01106 1.62630 A16 1.63580 -0.00122 0.00000 -0.01291 -0.01262 1.62317 A17 1.75308 0.00119 0.00000 0.01777 0.01785 1.77094 A18 1.81400 -0.00057 0.00000 -0.00012 -0.00067 1.81333 A19 1.99598 -0.00003 0.00000 -0.00627 -0.00624 1.98973 A20 2.06459 0.00041 0.00000 0.00195 0.00188 2.06647 A21 2.08329 -0.00005 0.00000 0.00122 0.00133 2.08462 A22 2.05769 -0.00288 0.00000 -0.01174 -0.01180 2.04589 A23 2.09001 0.00555 0.00000 0.02958 0.02912 2.11913 A24 2.05704 -0.00226 0.00000 -0.00808 -0.00796 2.04908 A25 1.80819 -0.00113 0.00000 0.01514 0.01477 1.82296 A26 1.60939 -0.00057 0.00000 0.01749 0.01747 1.62685 A27 1.76039 0.00103 0.00000 0.02510 0.02549 1.78588 A28 2.06810 0.00012 0.00000 -0.00621 -0.00665 2.06145 A29 2.09141 0.00019 0.00000 -0.00977 -0.01036 2.08106 A30 1.99703 0.00004 0.00000 -0.01456 -0.01523 1.98180 D1 -0.35391 0.00106 0.00000 0.01823 0.01841 -0.33551 D2 -3.07718 0.00073 0.00000 -0.01141 -0.01105 -3.08824 D3 -2.94654 0.00029 0.00000 0.07491 0.07463 -2.87191 D4 0.61337 -0.00003 0.00000 0.04527 0.04517 0.65855 D5 1.59112 0.00169 0.00000 0.04942 0.04946 1.64058 D6 -1.13215 0.00136 0.00000 0.01978 0.02000 -1.11215 D7 2.17237 0.00024 0.00000 0.02328 0.02332 2.19569 D8 -2.01581 -0.00001 0.00000 0.02487 0.02481 -1.99100 D9 -0.00194 0.00004 0.00000 0.01731 0.01723 0.01529 D10 -2.09580 0.00017 0.00000 0.01752 0.01764 -2.07816 D11 -0.00079 -0.00008 0.00000 0.01911 0.01913 0.01834 D12 2.01307 -0.00002 0.00000 0.01155 0.01155 2.02463 D13 -0.00422 0.00015 0.00000 0.01922 0.01921 0.01500 D14 2.09079 -0.00010 0.00000 0.02081 0.02070 2.11150 D15 -2.17853 -0.00005 0.00000 0.01325 0.01313 -2.16540 D16 3.05553 0.00064 0.00000 -0.01059 -0.01075 3.04478 D17 -0.64673 0.00075 0.00000 -0.03261 -0.03259 -0.67932 D18 1.13660 -0.00093 0.00000 -0.04289 -0.04297 1.09363 D19 0.33042 0.00041 0.00000 -0.03850 -0.03862 0.29180 D20 2.91134 0.00052 0.00000 -0.06052 -0.06046 2.85088 D21 -1.58851 -0.00116 0.00000 -0.07080 -0.07084 -1.65935 D22 -2.10580 0.00029 0.00000 0.02388 0.02383 -2.08198 D23 2.15952 0.00042 0.00000 0.03053 0.03051 2.19004 D24 -0.00501 0.00020 0.00000 0.02170 0.02161 0.01659 D25 2.01660 -0.00013 0.00000 0.01712 0.01701 2.03361 D26 -0.00126 0.00000 0.00000 0.02376 0.02370 0.02243 D27 -2.16580 -0.00022 0.00000 0.01494 0.01479 -2.15101 D28 -0.00227 0.00000 0.00000 0.02292 0.02290 0.02063 D29 -2.02013 0.00013 0.00000 0.02956 0.02958 -1.99054 D30 2.09852 -0.00009 0.00000 0.02074 0.02068 2.11920 D31 1.58459 0.00135 0.00000 0.04617 0.04599 1.63058 D32 -1.13332 0.00091 0.00000 0.02333 0.02325 -1.11007 D33 -2.91667 -0.00031 0.00000 0.03140 0.03121 -2.88546 D34 0.64860 -0.00075 0.00000 0.00856 0.00847 0.65707 D35 -0.34795 0.00029 0.00000 0.02359 0.02356 -0.32439 D36 -3.06586 -0.00015 0.00000 0.00075 0.00082 -3.06504 D37 1.13496 -0.00124 0.00000 -0.03564 -0.03597 1.09899 D38 -0.61327 0.00007 0.00000 -0.06330 -0.06321 -0.67648 D39 3.07644 -0.00065 0.00000 0.00175 0.00136 3.07780 D40 -1.58311 -0.00153 0.00000 -0.05760 -0.05785 -1.64096 D41 2.95185 -0.00022 0.00000 -0.08526 -0.08509 2.86676 D42 0.35837 -0.00095 0.00000 -0.02020 -0.02052 0.33785 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.093924 0.001800 NO RMS Displacement 0.029095 0.001200 NO Predicted change in Energy=-3.973364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340322 -0.802488 -2.641931 2 1 0 0.472280 -0.634941 -3.695840 3 1 0 0.576075 -1.804368 -2.329474 4 6 0 -0.669863 -0.130105 -1.967398 5 1 0 -1.073871 0.752126 -2.431594 6 6 0 -0.840100 -0.264769 -0.597761 7 1 0 -1.575672 0.340897 -0.099416 8 1 0 -0.697108 -1.234288 -0.155058 9 6 0 0.929051 0.492375 0.207819 10 1 0 1.181434 -0.441711 0.677290 11 1 0 0.553301 1.236184 0.887591 12 6 0 1.656760 0.889838 -0.902182 13 1 0 1.562735 1.916053 -1.210519 14 6 0 2.084246 -0.026895 -1.853779 15 1 0 2.428959 -0.987407 -1.513390 16 1 0 2.595407 0.326774 -2.731450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075272 0.000000 3 H 1.075627 1.801469 0.000000 4 C 1.388368 2.132337 2.118163 0.000000 5 H 2.112110 2.431637 3.044407 1.075655 0.000000 6 C 2.420984 3.384887 2.715648 1.386730 2.109898 7 H 3.382712 4.252134 3.768997 2.128777 2.420738 8 H 2.728965 3.776748 2.583422 2.122390 3.044735 9 C 3.185019 4.088769 3.440563 2.770483 3.323502 10 H 3.443088 4.434467 3.356176 3.243265 4.022040 11 H 4.081552 4.951315 4.426622 3.393205 3.728135 12 C 2.761105 3.395949 3.234778 2.754658 3.132796 13 H 3.306615 3.724713 4.008378 3.121558 3.130087 14 C 2.064946 2.522170 2.379134 2.758383 3.303702 15 H 2.381219 2.952272 2.183253 3.247119 4.017324 16 H 2.523619 2.522421 2.963283 3.384449 3.706000 6 7 8 9 10 6 C 0.000000 7 H 1.075289 0.000000 8 H 1.075361 1.804489 0.000000 9 C 2.086174 2.528038 2.399466 0.000000 10 H 2.396594 2.969407 2.202249 1.075461 0.000000 11 H 2.529960 2.511622 2.958694 1.075421 1.803915 12 C 2.767689 3.375557 3.257423 1.385511 2.119832 13 H 3.302283 3.683106 4.018151 2.107154 3.044382 14 C 3.191546 4.075299 3.475541 2.419567 2.719090 15 H 3.470926 4.449807 3.417354 2.720669 2.579376 16 H 4.087207 4.932109 4.462663 3.382819 3.769535 11 12 13 14 15 11 H 0.000000 12 C 2.130931 0.000000 13 H 2.425540 1.075653 0.000000 14 C 3.384416 1.388769 2.112062 0.000000 15 H 3.771891 2.119885 3.045021 1.075767 0.000000 16 H 4.253785 2.131741 2.430114 1.075487 1.799568 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 1.022587 1.216680 0.183369 2 1 0 1.248525 2.139161 -0.320805 3 1 0 1.072285 1.285337 1.255651 4 6 0 1.377425 0.012583 -0.409763 5 1 0 1.572124 0.019505 -1.467627 6 6 0 1.052193 -1.204090 0.170711 7 1 0 1.265174 -2.112727 -0.363390 8 1 0 1.119378 -1.297608 1.239889 9 6 0 -1.033906 -1.215435 0.184401 10 1 0 -1.082787 -1.287519 1.256330 11 1 0 -1.246048 -2.137823 -0.326211 12 6 0 -1.377117 -0.012639 -0.411525 13 1 0 -1.557675 -0.022734 -1.471868 14 6 0 -1.042266 1.204064 0.168293 15 1 0 -1.110890 1.291641 1.238291 16 1 0 -1.273580 2.115787 -0.353174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5174103 3.8866345 2.4224642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8763736905 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=4687468. SCF Done: E(RHF) = -231.602005016 A.U. after 12 cycles Convg = 0.5747D-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 -0.003612439 -0.002225701 0.000273887 2 1 -0.000061678 0.001008879 0.000651446 3 1 0.000499474 0.000465555 0.000408416 4 6 -0.002882660 -0.002029994 0.002555743 5 1 0.001003367 0.001254646 0.000102944 6 6 -0.005334466 -0.002365962 -0.007221236 7 1 0.000124626 -0.000321556 -0.000658221 8 1 0.002273317 0.000937876 0.000399344 9 6 0.008422997 0.002486734 0.000034985 10 1 -0.001274113 -0.000490380 -0.001064566 11 1 0.000055862 -0.000047961 -0.001088305 12 6 0.000189337 -0.000348322 0.003285447 13 1 -0.000508227 0.000449023 -0.000679264 14 6 0.003479580 0.000650449 0.002724338 15 1 -0.001230047 -0.000086659 0.000009852 16 1 -0.001144931 0.000663373 0.000265189 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422997 RMS 0.002287453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006071857 RMS 0.001283464 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 --- -0.18957 0.00416 0.01368 0.01441 0.02082 Eigenvalues --- 0.02735 0.04168 0.04631 0.05329 0.06002 Eigenvalues --- 0.06198 0.06507 0.06633 0.07022 0.07350 Eigenvalues --- 0.07892 0.08195 0.08257 0.08525 0.09047 Eigenvalues --- 0.10018 0.10198 0.14792 0.14877 0.16143 Eigenvalues --- 0.18250 0.19428 0.30850 0.34342 0.34346 Eigenvalues --- 0.34430 0.34436 0.34442 0.34457 0.34535 Eigenvalues --- 0.34543 0.34600 0.38305 0.39066 0.40393 Eigenvalues --- 0.42406 0.500471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.60592 -0.57428 0.16861 0.16049 -0.14957 D16 R12 D19 D36 D35 1 -0.14611 -0.14610 -0.14186 0.10857 0.10775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00163 -0.00379 0.00306 -0.18957 2 R2 -0.00232 -0.00459 -0.00010 0.00416 3 R3 0.02448 0.16861 -0.00068 0.01368 4 R4 -0.52110 -0.57428 -0.00130 0.01441 5 R5 -0.00414 0.01172 -0.00016 0.02082 6 R6 -0.05210 -0.14957 0.00046 0.02735 7 R7 -0.00758 -0.00469 -0.00002 0.04168 8 R8 -0.00676 -0.00404 -0.00187 0.04631 9 R9 0.32630 0.60592 0.00029 0.05329 10 R10 -0.00691 -0.00205 -0.00048 0.06002 11 R11 -0.00737 -0.00256 -0.00057 0.06198 12 R12 -0.04256 -0.14610 0.00082 0.06507 13 R13 -0.00414 0.01449 0.00076 0.06633 14 R14 0.03788 0.16049 0.00027 0.07022 15 R15 -0.00210 -0.00216 -0.00142 0.07350 16 R16 -0.00176 -0.00004 -0.00123 0.07892 17 A1 -0.01895 -0.00426 0.00131 0.08195 18 A2 -0.04577 -0.02187 -0.00083 0.08257 19 A3 0.02845 -0.03087 -0.00026 0.08525 20 A4 -0.00578 -0.02617 -0.00006 0.09047 21 A5 -0.04558 0.01973 -0.00048 0.10018 22 A6 0.13232 0.09841 0.00126 0.10198 23 A7 -0.01413 0.01808 0.00133 0.14792 24 A8 0.00088 -0.02681 0.00023 0.14877 25 A9 -0.00490 0.00574 -0.00036 0.16143 26 A10 0.02359 0.05022 0.00649 0.18250 27 A11 0.02442 0.03254 0.00122 0.19428 28 A12 -0.03594 -0.10510 -0.00018 0.30850 29 A13 0.01495 0.01223 -0.00027 0.34342 30 A14 -0.03368 -0.05477 -0.00062 0.34346 31 A15 -0.04363 -0.00794 -0.00053 0.34430 32 A16 -0.00078 -0.05759 -0.00016 0.34436 33 A17 -0.05201 -0.01987 0.00025 0.34442 34 A18 0.03009 -0.09554 -0.00028 0.34457 35 A19 -0.11776 0.00398 -0.00041 0.34535 36 A20 0.05497 0.04336 -0.00031 0.34543 37 A21 0.06875 0.04869 -0.00003 0.34600 38 A22 -0.00695 0.01556 -0.00092 0.38305 39 A23 -0.03605 -0.03238 -0.00261 0.39066 40 A24 -0.01397 0.01510 -0.00300 0.40393 41 A25 0.18004 0.10502 0.00062 0.42406 42 A26 -0.02708 0.02052 -0.00750 0.50047 43 A27 -0.01926 -0.01739 0.000001000.00000 44 A28 0.03616 -0.01952 0.000001000.00000 45 A29 0.00853 -0.02675 0.000001000.00000 46 A30 -0.13348 -0.01931 0.000001000.00000 47 D1 -0.09125 -0.09843 0.000001000.00000 48 D2 -0.03790 -0.09155 0.000001000.00000 49 D3 0.03848 -0.00535 0.000001000.00000 50 D4 0.09183 0.00153 0.000001000.00000 51 D5 0.01626 -0.07768 0.000001000.00000 52 D6 0.06961 -0.07080 0.000001000.00000 53 D7 0.02613 0.00317 0.000001000.00000 54 D8 0.09391 0.01188 0.000001000.00000 55 D9 -0.05484 -0.00549 0.000001000.00000 56 D10 -0.00098 -0.00100 0.000001000.00000 57 D11 0.06679 0.00771 0.000001000.00000 58 D12 -0.08195 -0.00966 0.000001000.00000 59 D13 0.00577 -0.00156 0.000001000.00000 60 D14 0.07355 0.00715 0.000001000.00000 61 D15 -0.07520 -0.01022 0.000001000.00000 62 D16 -0.20700 -0.14611 0.000001000.00000 63 D17 -0.08645 0.03236 0.000001000.00000 64 D18 -0.15147 -0.02896 0.000001000.00000 65 D19 -0.15173 -0.14186 0.000001000.00000 66 D20 -0.03118 0.03661 0.000001000.00000 67 D21 -0.09620 -0.02471 0.000001000.00000 68 D22 -0.06898 -0.01204 0.000001000.00000 69 D23 0.06071 0.00124 0.000001000.00000 70 D24 -0.00533 -0.00433 0.000001000.00000 71 D25 -0.06561 -0.00048 0.000001000.00000 72 D26 0.06407 0.01279 0.000001000.00000 73 D27 -0.00196 0.00722 0.000001000.00000 74 D28 -0.06494 -0.00256 0.000001000.00000 75 D29 0.06475 0.01072 0.000001000.00000 76 D30 -0.00129 0.00515 0.000001000.00000 77 D31 0.07186 0.03928 0.000001000.00000 78 D32 0.23250 0.04010 0.000001000.00000 79 D33 0.10878 -0.07116 0.000001000.00000 80 D34 0.26942 -0.07034 0.000001000.00000 81 D35 0.08155 0.10775 0.000001000.00000 82 D36 0.24219 0.10857 0.000001000.00000 83 D37 -0.15578 0.06268 0.000001000.00000 84 D38 -0.24484 -0.01744 0.000001000.00000 85 D39 -0.04575 0.10252 0.000001000.00000 86 D40 0.00361 0.06342 0.000001000.00000 87 D41 -0.08544 -0.01669 0.000001000.00000 88 D42 0.11364 0.10327 0.000001000.00000 RFO step: Lambda0=4.927589480D-05 Lambda=-7.61960559D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01144022 RMS(Int)= 0.00011581 Iteration 2 RMS(Cart)= 0.00011688 RMS(Int)= 0.00005090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03197 -0.00049 0.00000 -0.00164 -0.00164 2.03033 R2 2.03264 -0.00021 0.00000 -0.00114 -0.00114 2.03150 R3 2.62363 -0.00173 0.00000 -0.00704 -0.00705 2.61658 R4 3.90218 0.00324 0.00000 0.05563 0.05561 3.95779 R5 2.03269 0.00061 0.00000 0.00325 0.00325 2.03594 R6 2.62054 -0.00534 0.00000 -0.00464 -0.00464 2.61590 R7 2.03200 -0.00057 0.00000 -0.00172 -0.00172 2.03028 R8 2.03214 -0.00038 0.00000 -0.00112 -0.00112 2.03102 R9 3.94230 0.00607 0.00000 0.02756 0.02757 3.96987 R10 2.03233 -0.00034 0.00000 -0.00107 -0.00107 2.03126 R11 2.03225 -0.00074 0.00000 -0.00207 -0.00207 2.03018 R12 2.61824 -0.00463 0.00000 -0.00227 -0.00226 2.61597 R13 2.03269 0.00067 0.00000 0.00344 0.00344 2.03613 R14 2.62439 -0.00179 0.00000 -0.00740 -0.00739 2.61700 R15 2.03291 -0.00031 0.00000 -0.00155 -0.00155 2.03136 R16 2.03238 -0.00054 0.00000 -0.00197 -0.00197 2.03041 A1 1.98554 0.00053 0.00000 0.00787 0.00773 1.99327 A2 2.08291 -0.00056 0.00000 0.00164 0.00150 2.08441 A3 1.78435 -0.00053 0.00000 -0.01577 -0.01572 1.76862 A4 2.05945 0.00018 0.00000 0.00548 0.00542 2.06487 A5 1.62469 -0.00096 0.00000 -0.00513 -0.00511 1.61959 A6 1.82053 0.00120 0.00000 -0.00444 -0.00453 1.81600 A7 2.04973 0.00097 0.00000 0.00529 0.00529 2.05502 A8 2.12017 -0.00225 0.00000 -0.01401 -0.01409 2.10608 A9 2.04853 0.00093 0.00000 0.00438 0.00436 2.05289 A10 2.07947 -0.00041 0.00000 0.00260 0.00257 2.08204 A11 2.06898 0.00041 0.00000 0.00272 0.00268 2.07166 A12 1.81527 0.00084 0.00000 -0.00080 -0.00088 1.81439 A13 1.99105 0.00046 0.00000 0.00505 0.00495 1.99600 A14 1.76881 0.00020 0.00000 -0.00723 -0.00720 1.76162 A15 1.62630 -0.00194 0.00000 -0.01080 -0.01076 1.61554 A16 1.62317 -0.00146 0.00000 -0.00249 -0.00246 1.62072 A17 1.77094 -0.00016 0.00000 -0.01010 -0.01008 1.76086 A18 1.81333 0.00081 0.00000 0.00030 0.00021 1.81354 A19 1.98973 0.00053 0.00000 0.00660 0.00656 1.99629 A20 2.06647 0.00031 0.00000 -0.00035 -0.00035 2.06612 A21 2.08462 -0.00041 0.00000 0.00070 0.00069 2.08530 A22 2.04589 0.00118 0.00000 0.00763 0.00763 2.05352 A23 2.11913 -0.00232 0.00000 -0.01366 -0.01371 2.10542 A24 2.04908 0.00084 0.00000 0.00387 0.00389 2.05297 A25 1.82296 0.00095 0.00000 -0.00635 -0.00643 1.81653 A26 1.62685 -0.00113 0.00000 -0.00830 -0.00827 1.61858 A27 1.78588 -0.00034 0.00000 -0.01537 -0.01534 1.77054 A28 2.06145 0.00022 0.00000 0.00616 0.00605 2.06751 A29 2.08106 -0.00061 0.00000 0.00077 0.00059 2.08164 A30 1.98180 0.00069 0.00000 0.01108 0.01090 1.99270 D1 -0.33551 -0.00010 0.00000 -0.00343 -0.00338 -0.33889 D2 -3.08824 0.00067 0.00000 0.00790 0.00797 -3.08027 D3 -2.87191 -0.00055 0.00000 -0.03236 -0.03241 -2.90432 D4 0.65855 0.00022 0.00000 -0.02104 -0.02106 0.63749 D5 1.64058 -0.00018 0.00000 -0.02563 -0.02560 1.61498 D6 -1.11215 0.00059 0.00000 -0.01431 -0.01425 -1.12640 D7 2.19569 -0.00039 0.00000 -0.00575 -0.00570 2.18998 D8 -1.99100 -0.00033 0.00000 -0.00335 -0.00335 -1.99435 D9 0.01529 0.00003 0.00000 0.00340 0.00340 0.01869 D10 -2.07816 -0.00018 0.00000 -0.00150 -0.00145 -2.07961 D11 0.01834 -0.00012 0.00000 0.00090 0.00090 0.01924 D12 2.02463 0.00024 0.00000 0.00765 0.00765 2.03227 D13 0.01500 -0.00005 0.00000 0.00168 0.00167 0.01667 D14 2.11150 0.00001 0.00000 0.00407 0.00403 2.11552 D15 -2.16540 0.00037 0.00000 0.01082 0.01077 -2.15463 D16 3.04478 -0.00015 0.00000 0.00643 0.00639 3.05117 D17 -0.67932 0.00087 0.00000 0.02711 0.02714 -0.65218 D18 1.09363 -0.00079 0.00000 0.01472 0.01471 1.10834 D19 0.29180 0.00061 0.00000 0.01754 0.01752 0.30932 D20 2.85088 0.00163 0.00000 0.03823 0.03827 2.88915 D21 -1.65935 -0.00002 0.00000 0.02583 0.02585 -1.63351 D22 -2.08198 0.00001 0.00000 0.00218 0.00218 -2.07980 D23 2.19004 -0.00015 0.00000 -0.00246 -0.00247 2.18756 D24 0.01659 0.00004 0.00000 0.00108 0.00107 0.01766 D25 2.03361 0.00003 0.00000 0.00279 0.00281 2.03642 D26 0.02243 -0.00013 0.00000 -0.00185 -0.00184 0.02060 D27 -2.15101 0.00005 0.00000 0.00169 0.00171 -2.14930 D28 0.02063 0.00000 0.00000 0.00139 0.00139 0.02202 D29 -1.99054 -0.00016 0.00000 -0.00325 -0.00326 -1.99380 D30 2.11920 0.00002 0.00000 0.00030 0.00028 2.11948 D31 1.63058 0.00007 0.00000 -0.02098 -0.02101 1.60958 D32 -1.11007 0.00069 0.00000 -0.01608 -0.01608 -1.12615 D33 -2.88546 -0.00108 0.00000 -0.02390 -0.02394 -2.90940 D34 0.65707 -0.00047 0.00000 -0.01900 -0.01901 0.63806 D35 -0.32439 -0.00010 0.00000 -0.00891 -0.00891 -0.33330 D36 -3.06504 0.00051 0.00000 -0.00401 -0.00398 -3.06902 D37 1.09899 -0.00061 0.00000 0.01152 0.01146 1.11045 D38 -0.67648 0.00009 0.00000 0.02293 0.02297 -0.65351 D39 3.07780 -0.00067 0.00000 -0.01202 -0.01208 3.06571 D40 -1.64096 -0.00007 0.00000 0.01561 0.01556 -1.62540 D41 2.86676 0.00063 0.00000 0.02702 0.02707 2.89383 D42 0.33785 -0.00013 0.00000 -0.00792 -0.00798 0.32987 Item Value Threshold Converged? Maximum Force 0.006072 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.035651 0.001800 NO RMS Displacement 0.011472 0.001200 NO Predicted change in Energy=-3.624369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325198 -0.809629 -2.638790 2 1 0 0.473073 -0.639199 -3.689231 3 1 0 0.561889 -1.807531 -2.316537 4 6 0 -0.677532 -0.125122 -1.973057 5 1 0 -1.062343 0.770992 -2.430913 6 6 0 -0.844296 -0.270146 -0.606538 7 1 0 -1.573679 0.333731 -0.098977 8 1 0 -0.687309 -1.238440 -0.167350 9 6 0 0.937595 0.491126 0.204970 10 1 0 1.192520 -0.446822 0.663951 11 1 0 0.552253 1.227646 0.885579 12 6 0 1.660088 0.899352 -0.903038 13 1 0 1.551808 1.923015 -1.221378 14 6 0 2.094390 -0.022318 -1.840978 15 1 0 2.428329 -0.984507 -1.497190 16 1 0 2.591972 0.325127 -2.727616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074402 0.000000 3 H 1.075025 1.804765 0.000000 4 C 1.384636 2.129183 2.117699 0.000000 5 H 2.113491 2.435058 3.049589 1.077372 0.000000 6 C 2.405993 3.372633 2.695368 1.384275 2.111837 7 H 3.371002 4.245670 3.750097 2.127393 2.427053 8 H 2.705007 3.756224 2.550170 2.121356 3.049948 9 C 3.186528 4.081448 3.432635 2.780683 3.320535 10 H 3.433944 4.416424 3.336545 3.248754 4.018166 11 H 4.077157 4.941686 4.412022 3.393251 3.716795 12 C 2.777657 3.396912 3.245186 2.767482 3.124501 13 H 3.313754 3.717379 4.012018 3.119269 3.102243 14 C 2.094374 2.534807 2.400354 2.776971 3.307919 15 H 2.399373 2.957584 2.198248 3.257510 4.017263 16 H 2.536499 2.518801 2.972954 3.385520 3.693352 6 7 8 9 10 6 C 0.000000 7 H 1.074376 0.000000 8 H 1.074768 1.806114 0.000000 9 C 2.100766 2.534493 2.402152 0.000000 10 H 2.407069 2.973748 2.202607 1.074895 0.000000 11 H 2.533800 2.507593 2.954108 1.074326 1.806351 12 C 2.779852 3.379895 3.259089 1.384314 2.118079 13 H 3.305949 3.681613 4.014899 2.112352 3.049538 14 C 3.197052 4.076282 3.466675 2.405765 2.695968 15 H 3.466071 4.439462 3.397080 2.701320 2.546931 16 H 4.081821 4.925695 4.444479 3.371140 3.749280 11 12 13 14 15 11 H 0.000000 12 C 2.129372 0.000000 13 H 2.433498 1.077474 0.000000 14 C 3.372641 1.384856 2.112492 0.000000 15 H 3.753780 2.119466 3.049269 1.074948 0.000000 16 H 4.246195 2.127728 2.429802 1.074445 1.804403 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 1.027686 1.216203 0.187561 2 1 0 1.230893 2.143956 -0.314754 3 1 0 1.071105 1.276885 1.259994 4 6 0 1.383731 0.022754 -0.417524 5 1 0 1.554429 0.031113 -1.481255 6 6 0 1.069468 -1.189381 0.172548 7 1 0 1.280962 -2.101229 -0.354791 8 1 0 1.126397 -1.272626 1.242573 9 6 0 -1.031074 -1.215971 0.187850 10 1 0 -1.076136 -1.276914 1.260069 11 1 0 -1.225995 -2.143694 -0.317631 12 6 0 -1.383379 -0.022556 -0.418754 13 1 0 -1.547170 -0.032030 -1.483664 14 6 0 -1.066455 1.189479 0.171464 15 1 0 -1.127055 1.269442 1.241720 16 1 0 -1.287295 2.101926 -0.351128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5485593 3.8350008 2.4179539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7266288871 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=4687468. SCF Done: E(RHF) = -231.602433369 A.U. after 11 cycles Convg = 0.9465D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002752304 -0.000849002 -0.002397692 2 1 0.000147598 0.000322313 0.000011836 3 1 0.000549347 0.000362635 0.000349747 4 6 0.000711231 -0.001140423 0.002079687 5 1 0.000492334 -0.000745766 0.000275226 6 6 -0.003899820 0.000136049 -0.002236278 7 1 -0.000379332 -0.000326753 -0.000065351 8 1 0.001042856 0.000358475 0.000050229 9 6 0.004036786 0.003249243 0.000937816 10 1 -0.000884960 -0.000328593 -0.000445287 11 1 0.000056948 0.000078174 -0.000007651 12 6 -0.001550539 -0.001843877 0.001161622 13 1 0.000241720 -0.000846590 0.000430875 14 6 0.003174220 0.001754584 0.000093776 15 1 -0.000894490 -0.000227497 -0.000110724 16 1 -0.000091596 0.000047029 -0.000127833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036786 RMS 0.001402628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003012140 RMS 0.000662785 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18858 0.00472 0.01047 0.01399 0.02090 Eigenvalues --- 0.02632 0.04195 0.04292 0.05316 0.06056 Eigenvalues --- 0.06224 0.06542 0.06565 0.06984 0.07183 Eigenvalues --- 0.07868 0.08171 0.08265 0.08519 0.09061 Eigenvalues --- 0.09923 0.10190 0.14709 0.14789 0.16092 Eigenvalues --- 0.18308 0.19329 0.30724 0.34342 0.34347 Eigenvalues --- 0.34428 0.34436 0.34443 0.34459 0.34534 Eigenvalues --- 0.34545 0.34600 0.38393 0.39246 0.40551 Eigenvalues --- 0.42217 0.486511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.61296 -0.56255 0.16847 0.16034 -0.14927 R12 D16 D19 D35 A12 1 -0.14587 -0.14546 -0.14110 0.10828 -0.10729 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00199 -0.00393 0.00091 -0.18858 2 R2 -0.00261 -0.00476 0.00021 0.00472 3 R3 0.02369 0.16847 -0.00128 0.01047 4 R4 -0.52112 -0.56255 0.00012 0.01399 5 R5 -0.00383 0.01207 0.00013 0.02090 6 R6 -0.05361 -0.14927 -0.00061 0.02632 7 R7 -0.00801 -0.00485 0.00022 0.04195 8 R8 -0.00710 -0.00422 0.00085 0.04292 9 R9 0.33121 0.61296 0.00010 0.05316 10 R10 -0.00723 -0.00223 -0.00017 0.06056 11 R11 -0.00786 -0.00273 0.00004 0.06224 12 R12 -0.04366 -0.14587 -0.00001 0.06542 13 R13 -0.00380 0.01485 0.00024 0.06565 14 R14 0.03720 0.16034 0.00010 0.06984 15 R15 -0.00245 -0.00237 -0.00052 0.07183 16 R16 -0.00216 -0.00022 -0.00029 0.07868 17 A1 -0.01769 -0.00175 -0.00027 0.08171 18 A2 -0.04407 -0.02028 -0.00007 0.08265 19 A3 0.02544 -0.03656 -0.00012 0.08519 20 A4 -0.00444 -0.02338 -0.00023 0.09061 21 A5 -0.04802 0.02039 -0.00042 0.09923 22 A6 0.13592 0.09566 0.00003 0.10190 23 A7 -0.01404 0.01803 0.00031 0.14709 24 A8 -0.00155 -0.02785 -0.00004 0.14789 25 A9 -0.00439 0.00666 -0.00007 0.16092 26 A10 0.02342 0.05105 0.00088 0.18308 27 A11 0.02399 0.03265 0.00016 0.19329 28 A12 -0.03357 -0.10729 0.00266 0.30724 29 A13 0.01497 0.01246 -0.00009 0.34342 30 A14 -0.03530 -0.05486 -0.00002 0.34347 31 A15 -0.04750 -0.01410 -0.00011 0.34428 32 A16 -0.00347 -0.06068 -0.00003 0.34436 33 A17 -0.05354 -0.02212 -0.00005 0.34443 34 A18 0.03105 -0.09811 0.00005 0.34459 35 A19 -0.11461 0.00536 -0.00007 0.34534 36 A20 0.05411 0.04274 0.00006 0.34545 37 A21 0.06805 0.04989 0.00002 0.34600 38 A22 -0.00653 0.01724 0.00023 0.38393 39 A23 -0.03711 -0.03353 0.00280 0.39246 40 A24 -0.01453 0.01547 0.00124 0.40551 41 A25 0.18220 0.10249 0.00218 0.42217 42 A26 -0.02911 0.01926 -0.00347 0.48651 43 A27 -0.02049 -0.02255 0.000001000.00000 44 A28 0.03722 -0.01584 0.000001000.00000 45 A29 0.00975 -0.02543 0.000001000.00000 46 A30 -0.13008 -0.01556 0.000001000.00000 47 D1 -0.09308 -0.09810 0.000001000.00000 48 D2 -0.03690 -0.09120 0.000001000.00000 49 D3 0.03564 -0.01304 0.000001000.00000 50 D4 0.09182 -0.00614 0.000001000.00000 51 D5 0.01322 -0.08609 0.000001000.00000 52 D6 0.06939 -0.07920 0.000001000.00000 53 D7 0.02487 0.00394 0.000001000.00000 54 D8 0.09144 0.01411 0.000001000.00000 55 D9 -0.05291 -0.00054 0.000001000.00000 56 D10 -0.00133 0.00168 0.000001000.00000 57 D11 0.06524 0.01185 0.000001000.00000 58 D12 -0.07911 -0.00280 0.000001000.00000 59 D13 0.00615 0.00288 0.000001000.00000 60 D14 0.07272 0.01304 0.000001000.00000 61 D15 -0.07163 -0.00160 0.000001000.00000 62 D16 -0.21023 -0.14546 0.000001000.00000 63 D17 -0.08569 0.04315 0.000001000.00000 64 D18 -0.15417 -0.02693 0.000001000.00000 65 D19 -0.15198 -0.14110 0.000001000.00000 66 D20 -0.02743 0.04751 0.000001000.00000 67 D21 -0.09592 -0.02257 0.000001000.00000 68 D22 -0.06682 -0.00625 0.000001000.00000 69 D23 0.05980 0.00587 0.000001000.00000 70 D24 -0.00485 -0.00032 0.000001000.00000 71 D25 -0.06400 0.00409 0.000001000.00000 72 D26 0.06263 0.01621 0.000001000.00000 73 D27 -0.00203 0.01001 0.000001000.00000 74 D28 -0.06323 0.00235 0.000001000.00000 75 D29 0.06339 0.01447 0.000001000.00000 76 D30 -0.00126 0.00827 0.000001000.00000 77 D31 0.07198 0.03594 0.000001000.00000 78 D32 0.23293 0.03424 0.000001000.00000 79 D33 0.10583 -0.07984 0.000001000.00000 80 D34 0.26677 -0.08154 0.000001000.00000 81 D35 0.08383 0.10828 0.000001000.00000 82 D36 0.24477 0.10658 0.000001000.00000 83 D37 -0.15383 0.06644 0.000001000.00000 84 D38 -0.24212 -0.01246 0.000001000.00000 85 D39 -0.04594 0.09798 0.000001000.00000 86 D40 0.00526 0.06434 0.000001000.00000 87 D41 -0.08302 -0.01456 0.000001000.00000 88 D42 0.11315 0.09587 0.000001000.00000 RFO step: Lambda0=4.370103874D-06 Lambda=-2.91810606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01000636 RMS(Int)= 0.00012915 Iteration 2 RMS(Cart)= 0.00015752 RMS(Int)= 0.00006491 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03033 0.00006 0.00000 -0.00044 -0.00044 2.02989 R2 2.03150 -0.00011 0.00000 -0.00143 -0.00143 2.03007 R3 2.61658 -0.00002 0.00000 -0.00295 -0.00295 2.61363 R4 3.95779 0.00188 0.00000 0.04693 0.04693 4.00472 R5 2.03594 -0.00091 0.00000 -0.00153 -0.00153 2.03441 R6 2.61590 -0.00112 0.00000 -0.00024 -0.00025 2.61565 R7 2.03028 0.00004 0.00000 -0.00027 -0.00027 2.03001 R8 2.03102 -0.00015 0.00000 -0.00079 -0.00079 2.03023 R9 3.96987 0.00301 0.00000 0.03096 0.03096 4.00083 R10 2.03126 -0.00011 0.00000 -0.00068 -0.00068 2.03057 R11 2.03018 0.00003 0.00000 -0.00020 -0.00020 2.02998 R12 2.61597 -0.00145 0.00000 -0.00086 -0.00085 2.61512 R13 2.03613 -0.00096 0.00000 -0.00164 -0.00164 2.03450 R14 2.61700 0.00025 0.00000 -0.00229 -0.00230 2.61470 R15 2.03136 -0.00011 0.00000 -0.00149 -0.00149 2.02987 R16 2.03041 0.00008 0.00000 -0.00044 -0.00044 2.02997 A1 1.99327 0.00014 0.00000 0.00734 0.00715 2.00043 A2 2.08441 0.00005 0.00000 0.00799 0.00774 2.09215 A3 1.76862 0.00030 0.00000 -0.01326 -0.01321 1.75541 A4 2.06487 0.00017 0.00000 0.00344 0.00325 2.06812 A5 1.61959 -0.00069 0.00000 -0.00676 -0.00674 1.61285 A6 1.81600 -0.00027 0.00000 -0.01366 -0.01366 1.80234 A7 2.05502 -0.00106 0.00000 -0.00387 -0.00386 2.05116 A8 2.10608 0.00201 0.00000 0.00669 0.00668 2.11275 A9 2.05289 -0.00090 0.00000 -0.00294 -0.00293 2.04996 A10 2.08204 0.00002 0.00000 0.00596 0.00591 2.08795 A11 2.07166 0.00009 0.00000 0.00010 0.00002 2.07168 A12 1.81439 -0.00027 0.00000 -0.01012 -0.01013 1.80425 A13 1.99600 0.00010 0.00000 0.00352 0.00347 1.99947 A14 1.76162 0.00067 0.00000 -0.00274 -0.00272 1.75890 A15 1.61554 -0.00080 0.00000 -0.00485 -0.00486 1.61068 A16 1.62072 -0.00090 0.00000 -0.00262 -0.00263 1.61809 A17 1.76086 0.00056 0.00000 -0.00513 -0.00512 1.75574 A18 1.81354 -0.00033 0.00000 -0.01048 -0.01047 1.80307 A19 1.99629 0.00006 0.00000 0.00422 0.00417 2.00047 A20 2.06612 0.00026 0.00000 0.00047 0.00041 2.06653 A21 2.08530 0.00003 0.00000 0.00535 0.00526 2.09056 A22 2.05352 -0.00101 0.00000 -0.00223 -0.00224 2.05128 A23 2.10542 0.00198 0.00000 0.00800 0.00800 2.11342 A24 2.05297 -0.00088 0.00000 -0.00337 -0.00339 2.04958 A25 1.81653 -0.00016 0.00000 -0.01286 -0.01286 1.80367 A26 1.61858 -0.00077 0.00000 -0.01027 -0.01023 1.60835 A27 1.77054 0.00029 0.00000 -0.01209 -0.01207 1.75847 A28 2.06751 0.00013 0.00000 0.00552 0.00530 2.07281 A29 2.08164 0.00005 0.00000 0.00585 0.00561 2.08725 A30 1.99270 0.00016 0.00000 0.00834 0.00813 2.00083 D1 -0.33889 0.00034 0.00000 -0.00001 0.00007 -0.33882 D2 -3.08027 0.00042 0.00000 0.00105 0.00113 -3.07914 D3 -2.90432 -0.00037 0.00000 -0.03728 -0.03734 -2.94165 D4 0.63749 -0.00029 0.00000 -0.03623 -0.03628 0.60121 D5 1.61498 0.00055 0.00000 -0.02231 -0.02232 1.59266 D6 -1.12640 0.00063 0.00000 -0.02125 -0.02127 -1.14766 D7 2.18998 0.00008 0.00000 0.00007 0.00012 2.19010 D8 -1.99435 -0.00006 0.00000 0.00001 0.00006 -1.99429 D9 0.01869 -0.00004 0.00000 0.00428 0.00429 0.02298 D10 -2.07961 0.00009 0.00000 0.00400 0.00400 -2.07561 D11 0.01924 -0.00004 0.00000 0.00394 0.00394 0.02318 D12 2.03227 -0.00003 0.00000 0.00821 0.00817 2.04045 D13 0.01667 0.00000 0.00000 0.00272 0.00270 0.01937 D14 2.11552 -0.00014 0.00000 0.00265 0.00264 2.11816 D15 -2.15463 -0.00012 0.00000 0.00692 0.00687 -2.14775 D16 3.05117 0.00008 0.00000 0.01381 0.01379 3.06496 D17 -0.65218 0.00051 0.00000 0.03330 0.03331 -0.61887 D18 1.10834 -0.00058 0.00000 0.02141 0.02143 1.12977 D19 0.30932 0.00020 0.00000 0.01507 0.01505 0.32437 D20 2.88915 0.00063 0.00000 0.03456 0.03458 2.92372 D21 -1.63351 -0.00046 0.00000 0.02267 0.02269 -1.61082 D22 -2.07980 0.00010 0.00000 0.00301 0.00300 -2.07681 D23 2.18756 0.00017 0.00000 0.00004 0.00006 2.18762 D24 0.01766 0.00003 0.00000 0.00056 0.00056 0.01822 D25 2.03642 -0.00011 0.00000 0.00167 0.00165 2.03807 D26 0.02060 -0.00004 0.00000 -0.00129 -0.00128 0.01932 D27 -2.14930 -0.00018 0.00000 -0.00078 -0.00079 -2.15009 D28 0.02202 -0.00011 0.00000 -0.00041 -0.00041 0.02161 D29 -1.99380 -0.00005 0.00000 -0.00338 -0.00335 -1.99715 D30 2.11948 -0.00019 0.00000 -0.00286 -0.00285 2.11663 D31 1.60958 0.00068 0.00000 -0.01495 -0.01495 1.59463 D32 -1.12615 0.00066 0.00000 -0.02058 -0.02059 -1.14674 D33 -2.90940 -0.00050 0.00000 -0.02418 -0.02418 -2.93358 D34 0.63806 -0.00053 0.00000 -0.02981 -0.02982 0.60824 D35 -0.33330 0.00020 0.00000 -0.00377 -0.00374 -0.33704 D36 -3.06902 0.00018 0.00000 -0.00941 -0.00938 -3.07840 D37 1.11045 -0.00053 0.00000 0.01772 0.01773 1.12818 D38 -0.65351 0.00043 0.00000 0.03573 0.03579 -0.61771 D39 3.06571 -0.00024 0.00000 -0.00355 -0.00362 3.06210 D40 -1.62540 -0.00052 0.00000 0.01183 0.01184 -1.61356 D41 2.89383 0.00044 0.00000 0.02984 0.02990 2.92374 D42 0.32987 -0.00024 0.00000 -0.00944 -0.00951 0.32036 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.051614 0.001800 NO RMS Displacement 0.010011 0.001200 NO Predicted change in Energy=-1.462123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315538 -0.817559 -2.643402 2 1 0 0.475673 -0.642668 -3.691071 3 1 0 0.556878 -1.811049 -2.313572 4 6 0 -0.673112 -0.121348 -1.972019 5 1 0 -1.035030 0.787134 -2.422206 6 6 0 -0.852383 -0.273018 -0.607941 7 1 0 -1.579565 0.330788 -0.097448 8 1 0 -0.689095 -1.240634 -0.170575 9 6 0 0.943459 0.493624 0.210309 10 1 0 1.197596 -0.446365 0.664682 11 1 0 0.553073 1.228172 0.890007 12 6 0 1.654451 0.898917 -0.905624 13 1 0 1.529775 1.917149 -1.232343 14 6 0 2.105488 -0.018902 -1.837631 15 1 0 2.430615 -0.984317 -1.496920 16 1 0 2.590596 0.327351 -2.731337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074170 0.000000 3 H 1.074269 1.808097 0.000000 4 C 1.383074 2.132281 2.117692 0.000000 5 H 2.109029 2.436509 3.049020 1.076565 0.000000 6 C 2.409080 3.377287 2.694575 1.384143 2.109228 7 H 3.375204 4.252735 3.750075 2.130752 2.430899 8 H 2.702434 3.756080 2.543669 2.120909 3.049812 9 C 3.202679 4.090324 3.439613 2.784610 3.306161 10 H 3.443723 4.419535 3.338095 3.249212 4.004375 11 H 4.089794 4.948971 4.415857 3.393513 3.699641 12 C 2.785471 3.394807 3.245134 2.756028 3.089632 13 H 3.308185 3.702585 4.001880 3.091165 3.044821 14 C 2.119207 2.545706 2.415886 2.783734 3.294583 15 H 2.411592 2.958516 2.204834 3.256310 4.000610 16 H 2.548419 2.516928 2.980486 3.380782 3.667714 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.074352 1.807665 0.000000 9 C 2.117150 2.546936 2.412044 0.000000 10 H 2.419098 2.982857 2.210910 1.074532 0.000000 11 H 2.544156 2.515654 2.960207 1.074221 1.808385 12 C 2.783211 3.381535 3.257328 1.383863 2.117631 13 H 3.295662 3.670494 4.002790 2.109842 3.048810 14 C 3.213366 4.090249 3.475831 2.409783 2.696028 15 H 3.474810 4.446298 3.399629 2.703807 2.546027 16 H 4.089421 4.932305 4.446623 3.375498 3.751271 11 12 13 14 15 11 H 0.000000 12 C 2.132072 0.000000 13 H 2.435776 1.076609 0.000000 14 C 3.377158 1.383641 2.108581 0.000000 15 H 3.757352 2.120998 3.049593 1.074159 0.000000 16 H 4.251719 2.129855 2.428947 1.074212 1.808273 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 1.042091 1.216200 0.189781 2 1 0 1.233129 2.145969 -0.313086 3 1 0 1.077817 1.271813 1.262015 4 6 0 1.377773 0.021314 -0.420514 5 1 0 1.520944 0.030657 -1.487475 6 6 0 1.076238 -1.192575 0.172279 7 1 0 1.283249 -2.106279 -0.353333 8 1 0 1.128757 -1.271271 1.242457 9 6 0 -1.040703 -1.216724 0.189638 10 1 0 -1.082067 -1.273334 1.261881 11 1 0 -1.231811 -2.145461 -0.315214 12 6 0 -1.377930 -0.020981 -0.419914 13 1 0 -1.523275 -0.029844 -1.486630 14 6 0 -1.076914 1.192725 0.172345 15 1 0 -1.126929 1.272222 1.242390 16 1 0 -1.283134 2.105764 -0.354689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346891 3.8166915 2.4090550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4532467476 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=4687468. SCF Done: E(RHF) = -231.602565318 A.U. after 11 cycles Convg = 0.5649D-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 -0.002652547 0.000646609 -0.000580571 2 1 -0.000354222 0.000221933 0.000149104 3 1 0.000316255 -0.000212892 -0.000049285 4 6 0.000782945 -0.001880551 0.000814680 5 1 -0.000781246 -0.000759453 -0.000351608 6 6 -0.000802696 0.000591302 -0.001389465 7 1 -0.000190101 -0.000169191 -0.000356937 8 1 0.000207523 -0.000078989 0.000093247 9 6 0.001555946 0.001615723 -0.000551727 10 1 -0.000534767 -0.000217066 0.000144045 11 1 0.000323378 0.000121392 -0.000219944 12 6 0.000479534 -0.002150564 0.000302534 13 1 0.000793439 0.000018980 0.000589928 14 6 0.000734053 0.002446047 0.001059361 15 1 -0.000123867 -0.000278786 0.000021660 16 1 0.000246375 0.000085505 0.000324979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652547 RMS 0.000879485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002431662 RMS 0.000595258 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 --- -0.18765 0.01182 0.01404 0.01600 0.02120 Eigenvalues --- 0.02463 0.04124 0.04182 0.05301 0.06067 Eigenvalues --- 0.06244 0.06435 0.06503 0.06952 0.07205 Eigenvalues --- 0.07887 0.08119 0.08247 0.08512 0.09038 Eigenvalues --- 0.09786 0.10184 0.14730 0.14804 0.15907 Eigenvalues --- 0.18204 0.19283 0.29480 0.34341 0.34348 Eigenvalues --- 0.34427 0.34436 0.34443 0.34460 0.34534 Eigenvalues --- 0.34547 0.34600 0.38243 0.38398 0.40370 Eigenvalues --- 0.42028 0.474671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.60366 -0.57364 0.16947 0.16130 -0.15065 D16 R12 D19 D35 D36 1 -0.14933 -0.14780 -0.14530 0.11221 0.11106 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00221 -0.00362 -0.00074 -0.18765 2 R2 -0.00298 -0.00426 -0.00155 0.01182 3 R3 0.02363 0.16947 0.00025 0.01404 4 R4 -0.52352 -0.57364 -0.00018 0.01600 5 R5 -0.00420 0.01096 -0.00023 0.02120 6 R6 -0.05428 -0.15065 0.00028 0.02463 7 R7 -0.00829 -0.00469 0.00035 0.04124 8 R8 -0.00743 -0.00430 -0.00040 0.04182 9 R9 0.33757 0.60366 0.00002 0.05301 10 R10 -0.00755 -0.00229 -0.00017 0.06067 11 R11 -0.00813 -0.00267 -0.00001 0.06244 12 R12 -0.04498 -0.14780 0.00048 0.06435 13 R13 -0.00419 0.01365 0.00008 0.06503 14 R14 0.03692 0.16130 -0.00002 0.06952 15 R15 -0.00283 -0.00187 0.00018 0.07205 16 R16 -0.00237 0.00011 -0.00016 0.07887 17 A1 -0.01629 -0.00208 -0.00039 0.08119 18 A2 -0.04081 -0.01987 -0.00008 0.08247 19 A3 0.02286 -0.03268 -0.00011 0.08512 20 A4 -0.00312 -0.02203 0.00004 0.09038 21 A5 -0.05102 0.01566 -0.00019 0.09786 22 A6 0.13793 0.09906 -0.00018 0.10184 23 A7 -0.01450 0.01610 0.00047 0.14730 24 A8 -0.00174 -0.02408 -0.00004 0.14804 25 A9 -0.00435 0.00509 -0.00012 0.15907 26 A10 0.02402 0.04918 0.00252 0.18204 27 A11 0.02291 0.03141 0.00068 0.19283 28 A12 -0.03310 -0.10457 0.00193 0.29480 29 A13 0.01507 0.01088 0.00026 0.34341 30 A14 -0.03656 -0.05122 -0.00011 0.34348 31 A15 -0.05023 -0.01792 0.00019 0.34427 32 A16 -0.00575 -0.06537 0.00005 0.34436 33 A17 -0.05408 -0.01819 0.00027 0.34443 34 A18 0.02931 -0.09600 -0.00012 0.34460 35 A19 -0.11146 0.00310 0.00008 0.34534 36 A20 0.05345 0.04214 -0.00017 0.34547 37 A21 0.06809 0.04843 0.00001 0.34600 38 A22 -0.00658 0.01496 -0.00118 0.38243 39 A23 -0.03505 -0.02997 -0.00019 0.38398 40 A24 -0.01509 0.01413 0.00051 0.40370 41 A25 0.18216 0.10606 0.00032 0.42028 42 A26 -0.03194 0.01531 -0.00379 0.47467 43 A27 -0.02025 -0.01903 0.000001000.00000 44 A28 0.03921 -0.01465 0.000001000.00000 45 A29 0.01153 -0.02411 0.000001000.00000 46 A30 -0.12664 -0.01608 0.000001000.00000 47 D1 -0.09471 -0.09544 0.000001000.00000 48 D2 -0.03675 -0.08897 0.000001000.00000 49 D3 0.03189 -0.00583 0.000001000.00000 50 D4 0.08984 0.00064 0.000001000.00000 51 D5 0.01157 -0.07582 0.000001000.00000 52 D6 0.06952 -0.06935 0.000001000.00000 53 D7 0.02449 0.00402 0.000001000.00000 54 D8 0.08907 0.01255 0.000001000.00000 55 D9 -0.05091 -0.00298 0.000001000.00000 56 D10 -0.00070 0.00100 0.000001000.00000 57 D11 0.06387 0.00953 0.000001000.00000 58 D12 -0.07611 -0.00600 0.000001000.00000 59 D13 0.00641 0.00096 0.000001000.00000 60 D14 0.07098 0.00949 0.000001000.00000 61 D15 -0.06900 -0.00604 0.000001000.00000 62 D16 -0.21292 -0.14933 0.000001000.00000 63 D17 -0.08384 0.03758 0.000001000.00000 64 D18 -0.15564 -0.03570 0.000001000.00000 65 D19 -0.15276 -0.14530 0.000001000.00000 66 D20 -0.02369 0.04161 0.000001000.00000 67 D21 -0.09548 -0.03167 0.000001000.00000 68 D22 -0.06413 -0.00770 0.000001000.00000 69 D23 0.05939 0.00676 0.000001000.00000 70 D24 -0.00437 -0.00167 0.000001000.00000 71 D25 -0.06233 0.00057 0.000001000.00000 72 D26 0.06120 0.01502 0.000001000.00000 73 D27 -0.00257 0.00659 0.000001000.00000 74 D28 -0.06131 0.00044 0.000001000.00000 75 D29 0.06221 0.01489 0.000001000.00000 76 D30 -0.00155 0.00646 0.000001000.00000 77 D31 0.07272 0.04500 0.000001000.00000 78 D32 0.23314 0.04384 0.000001000.00000 79 D33 0.10156 -0.07525 0.000001000.00000 80 D34 0.26198 -0.07640 0.000001000.00000 81 D35 0.08752 0.11221 0.000001000.00000 82 D36 0.24794 0.11106 0.000001000.00000 83 D37 -0.15338 0.05910 0.000001000.00000 84 D38 -0.23781 -0.01774 0.000001000.00000 85 D39 -0.04604 0.09813 0.000001000.00000 86 D40 0.00501 0.05775 0.000001000.00000 87 D41 -0.07943 -0.01908 0.000001000.00000 88 D42 0.11235 0.09678 0.000001000.00000 RFO step: Lambda0=2.907146701D-06 Lambda=-3.11890056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01761315 RMS(Int)= 0.00016216 Iteration 2 RMS(Cart)= 0.00016594 RMS(Int)= 0.00003837 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 -0.00016 0.00000 -0.00069 -0.00069 2.02920 R2 2.03007 0.00025 0.00000 0.00117 0.00117 2.03125 R3 2.61363 -0.00151 0.00000 -0.00291 -0.00288 2.61075 R4 4.00472 0.00243 0.00000 0.02447 0.02447 4.02919 R5 2.03441 -0.00023 0.00000 0.00084 0.00084 2.03526 R6 2.61565 -0.00116 0.00000 -0.00716 -0.00718 2.60847 R7 2.03001 -0.00014 0.00000 -0.00077 -0.00077 2.02924 R8 2.03023 0.00014 0.00000 0.00010 0.00010 2.03033 R9 4.00083 0.00176 0.00000 0.02837 0.02837 4.02920 R10 2.03057 0.00012 0.00000 0.00011 0.00011 2.03068 R11 2.02998 -0.00017 0.00000 -0.00117 -0.00117 2.02881 R12 2.61512 -0.00124 0.00000 -0.00751 -0.00749 2.60763 R13 2.03450 -0.00025 0.00000 0.00069 0.00069 2.03518 R14 2.61470 -0.00155 0.00000 -0.00209 -0.00212 2.61259 R15 2.02987 0.00022 0.00000 0.00062 0.00062 2.03049 R16 2.02997 -0.00013 0.00000 -0.00072 -0.00072 2.02924 A1 2.00043 0.00009 0.00000 0.00161 0.00161 2.00204 A2 2.09215 -0.00033 0.00000 -0.00370 -0.00371 2.08845 A3 1.75541 0.00066 0.00000 -0.00064 -0.00060 1.75481 A4 2.06812 0.00020 0.00000 0.00281 0.00283 2.07095 A5 1.61285 -0.00080 0.00000 -0.00071 -0.00072 1.61213 A6 1.80234 0.00020 0.00000 0.00033 0.00029 1.80263 A7 2.05116 -0.00037 0.00000 -0.00116 -0.00121 2.04995 A8 2.11275 0.00064 0.00000 0.00520 0.00511 2.11786 A9 2.04996 -0.00027 0.00000 0.00319 0.00313 2.05309 A10 2.08795 -0.00037 0.00000 -0.00260 -0.00263 2.08532 A11 2.07168 0.00012 0.00000 0.00474 0.00467 2.07635 A12 1.80425 0.00038 0.00000 0.00292 0.00283 1.80708 A13 1.99947 0.00012 0.00000 0.00205 0.00213 2.00160 A14 1.75890 0.00063 0.00000 0.01359 0.01362 1.77252 A15 1.61068 -0.00078 0.00000 -0.02533 -0.02526 1.58542 A16 1.61809 -0.00100 0.00000 -0.01824 -0.01825 1.59984 A17 1.75574 0.00063 0.00000 0.00356 0.00361 1.75935 A18 1.80307 0.00033 0.00000 0.00005 0.00002 1.80309 A19 2.00047 0.00004 0.00000 0.00365 0.00362 2.00409 A20 2.06653 0.00032 0.00000 0.00327 0.00322 2.06975 A21 2.09056 -0.00035 0.00000 0.00047 0.00044 2.09100 A22 2.05128 -0.00045 0.00000 0.00232 0.00228 2.05356 A23 2.11342 0.00065 0.00000 0.00532 0.00521 2.11863 A24 2.04958 -0.00021 0.00000 -0.00007 -0.00015 2.04943 A25 1.80367 0.00030 0.00000 0.00328 0.00318 1.80685 A26 1.60835 -0.00079 0.00000 -0.00710 -0.00704 1.60130 A27 1.75847 0.00068 0.00000 0.00424 0.00428 1.76275 A28 2.07281 0.00011 0.00000 0.00413 0.00412 2.07693 A29 2.08725 -0.00028 0.00000 -0.00732 -0.00729 2.07996 A30 2.00083 0.00006 0.00000 0.00318 0.00318 2.00401 D1 -0.33882 0.00014 0.00000 0.02030 0.02030 -0.31852 D2 -3.07914 0.00022 0.00000 -0.00035 -0.00032 -3.07946 D3 -2.94165 0.00019 0.00000 0.01831 0.01830 -2.92335 D4 0.60121 0.00028 0.00000 -0.00234 -0.00232 0.59889 D5 1.59266 0.00095 0.00000 0.01800 0.01803 1.61069 D6 -1.14766 0.00103 0.00000 -0.00265 -0.00259 -1.15025 D7 2.19010 -0.00001 0.00000 0.01503 0.01505 2.20515 D8 -1.99429 -0.00008 0.00000 0.01783 0.01783 -1.97646 D9 0.02298 -0.00010 0.00000 0.02003 0.02003 0.04301 D10 -2.07561 -0.00002 0.00000 0.01644 0.01646 -2.05916 D11 0.02318 -0.00008 0.00000 0.01924 0.01924 0.04242 D12 2.04045 -0.00011 0.00000 0.02144 0.02144 2.06189 D13 0.01937 -0.00001 0.00000 0.01922 0.01925 0.03863 D14 2.11816 -0.00007 0.00000 0.02202 0.02204 2.14020 D15 -2.14775 -0.00010 0.00000 0.02422 0.02424 -2.12352 D16 3.06496 -0.00003 0.00000 0.00246 0.00245 3.06742 D17 -0.61887 -0.00026 0.00000 0.01152 0.01156 -0.60731 D18 1.12977 -0.00092 0.00000 -0.01526 -0.01523 1.11454 D19 0.32437 0.00007 0.00000 -0.01721 -0.01724 0.30713 D20 2.92372 -0.00015 0.00000 -0.00815 -0.00813 2.91559 D21 -1.61082 -0.00081 0.00000 -0.03493 -0.03493 -1.64575 D22 -2.07681 -0.00010 0.00000 0.02095 0.02096 -2.05585 D23 2.18762 -0.00001 0.00000 0.02090 0.02092 2.20855 D24 0.01822 -0.00001 0.00000 0.01890 0.01894 0.03716 D25 2.03807 -0.00011 0.00000 0.01700 0.01694 2.05501 D26 0.01932 -0.00002 0.00000 0.01695 0.01691 0.03622 D27 -2.15009 -0.00002 0.00000 0.01494 0.01492 -2.13517 D28 0.02161 -0.00014 0.00000 0.01889 0.01892 0.04053 D29 -1.99715 -0.00004 0.00000 0.01883 0.01889 -1.97827 D30 2.11663 -0.00005 0.00000 0.01683 0.01690 2.13353 D31 1.59463 0.00090 0.00000 0.01896 0.01901 1.61364 D32 -1.14674 0.00098 0.00000 -0.00199 -0.00193 -1.14867 D33 -2.93358 0.00002 0.00000 -0.00155 -0.00155 -2.93513 D34 0.60824 0.00010 0.00000 -0.02249 -0.02249 0.58575 D35 -0.33704 0.00006 0.00000 0.01428 0.01431 -0.32273 D36 -3.07840 0.00014 0.00000 -0.00667 -0.00664 -3.08504 D37 1.12818 -0.00097 0.00000 -0.01557 -0.01555 1.11263 D38 -0.61771 -0.00025 0.00000 -0.01048 -0.01047 -0.62818 D39 3.06210 -0.00005 0.00000 -0.01145 -0.01147 3.05063 D40 -1.61356 -0.00084 0.00000 -0.03702 -0.03698 -1.65054 D41 2.92374 -0.00012 0.00000 -0.03193 -0.03190 2.89184 D42 0.32036 0.00008 0.00000 -0.03290 -0.03290 0.28746 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.053469 0.001800 NO RMS Displacement 0.017610 0.001200 NO Predicted change in Energy=-1.570231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311130 -0.827318 -2.639350 2 1 0 0.467874 -0.658312 -3.688122 3 1 0 0.558698 -1.817370 -2.301868 4 6 0 -0.678392 -0.128889 -1.974729 5 1 0 -1.055616 0.764565 -2.443124 6 6 0 -0.862462 -0.264713 -0.613473 7 1 0 -1.594734 0.343062 -0.115989 8 1 0 -0.690050 -1.222444 -0.158094 9 6 0 0.952154 0.490056 0.213329 10 1 0 1.185885 -0.463144 0.650964 11 1 0 0.571137 1.220739 0.901477 12 6 0 1.661686 0.898416 -0.897496 13 1 0 1.558069 1.924585 -1.207512 14 6 0 2.110099 -0.009069 -1.839176 15 1 0 2.443788 -0.976776 -1.512490 16 1 0 2.584691 0.353887 -2.731440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073804 0.000000 3 H 1.074889 1.809245 0.000000 4 C 1.381549 2.128363 2.118580 0.000000 5 H 2.107271 2.428090 3.048336 1.077011 0.000000 6 C 2.407907 3.373156 2.698355 1.380342 2.108161 7 H 3.371862 4.244671 3.752706 2.125402 2.425669 8 H 2.704647 3.757677 2.551289 2.120415 3.050116 9 C 3.206892 4.095680 3.435875 2.798100 3.341143 10 H 3.424030 4.402419 3.308550 3.237516 4.013100 11 H 4.098731 4.960435 4.414938 3.413997 3.747102 12 C 2.799324 3.411185 3.250283 2.773401 3.128996 13 H 3.343350 3.743436 4.024747 3.131635 3.115082 14 C 2.132158 2.556759 2.427113 2.794353 3.314365 15 H 2.416688 2.956185 2.209814 3.268115 4.017981 16 H 2.563748 2.533910 3.000589 3.384286 3.674727 6 7 8 9 10 6 C 0.000000 7 H 1.073826 0.000000 8 H 1.074405 1.808600 0.000000 9 C 2.132160 2.572294 2.401550 0.000000 10 H 2.415347 2.995000 2.179505 1.074590 0.000000 11 H 2.560634 2.548833 2.946596 1.073601 1.810009 12 C 2.793718 3.394620 3.251989 1.379901 2.116119 13 H 3.317360 3.692263 4.007383 2.108031 3.048558 14 C 3.225495 4.101116 3.484128 2.408887 2.694652 15 H 3.499507 4.472342 3.422818 2.712013 2.554734 16 H 4.092837 4.930344 4.453185 3.369775 3.750313 11 12 13 14 15 11 H 0.000000 12 C 2.128260 0.000000 13 H 2.432543 1.076972 0.000000 14 C 3.375205 1.382521 2.107785 0.000000 15 H 3.763393 2.122792 3.048836 1.074489 0.000000 16 H 4.243102 2.124100 2.417313 1.073830 1.810070 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 1.041969 1.218682 0.197338 2 1 0 1.233841 2.149578 -0.302335 3 1 0 1.067927 1.271161 1.270632 4 6 0 1.386111 0.029734 -0.416377 5 1 0 1.554617 0.050528 -1.479921 6 6 0 1.089962 -1.188476 0.161208 7 1 0 1.309293 -2.093835 -0.372946 8 1 0 1.124726 -1.279192 1.231213 9 6 0 -1.041686 -1.219051 0.196568 10 1 0 -1.054400 -1.266995 1.270013 11 1 0 -1.237810 -2.151217 -0.298631 12 6 0 -1.386616 -0.031382 -0.415470 13 1 0 -1.558897 -0.048308 -1.478439 14 6 0 -1.089693 1.189111 0.162110 15 1 0 -1.141481 1.285957 1.230972 16 1 0 -1.298103 2.090622 -0.382824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449134 3.7764422 2.3924769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1418932075 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=4687468. SCF Done: E(RHF) = -231.602701060 A.U. after 11 cycles Convg = 0.6137D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000430643 0.000204871 -0.000880266 2 1 -0.000090417 -0.000166589 -0.000184159 3 1 0.000400310 0.000423859 -0.000073784 4 6 0.000113635 -0.000165284 -0.000361439 5 1 -0.000170075 -0.000574178 0.000288301 6 6 -0.001347348 -0.000459253 0.000561452 7 1 0.000123948 0.000117765 0.000429648 8 1 -0.000513805 -0.000045455 -0.000428052 9 6 0.000869177 0.000948025 0.001019051 10 1 -0.000083453 0.000369937 0.000325521 11 1 -0.000151560 0.000093587 0.000176202 12 6 0.000425405 -0.000167443 -0.000280818 13 1 -0.000081531 -0.000415461 0.000424958 14 6 -0.000280274 0.000332298 -0.000795283 15 1 -0.000429125 0.000033032 -0.000177940 16 1 0.000784470 -0.000529713 -0.000043393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347348 RMS 0.000470458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001392172 RMS 0.000373003 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18789 0.01254 0.01399 0.01577 0.02104 Eigenvalues --- 0.02424 0.04102 0.04373 0.05281 0.06049 Eigenvalues --- 0.06287 0.06457 0.06498 0.06959 0.07177 Eigenvalues --- 0.07869 0.08156 0.08276 0.08559 0.09078 Eigenvalues --- 0.09821 0.10159 0.14841 0.14920 0.15917 Eigenvalues --- 0.18178 0.19294 0.29436 0.34343 0.34350 Eigenvalues --- 0.34429 0.34436 0.34449 0.34461 0.34534 Eigenvalues --- 0.34550 0.34600 0.38295 0.38459 0.40439 Eigenvalues --- 0.42038 0.476741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.61365 -0.56248 0.16906 0.16093 -0.15095 R12 D19 D16 D35 D36 1 -0.14851 -0.14775 -0.14753 0.11552 0.10850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00230 -0.00369 0.00093 -0.18789 2 R2 -0.00279 -0.00435 -0.00001 0.01254 3 R3 0.02330 0.16906 -0.00002 0.01399 4 R4 -0.51987 -0.56248 0.00007 0.01577 5 R5 -0.00407 0.01078 0.00000 0.02104 6 R6 -0.05547 -0.15095 -0.00002 0.02424 7 R7 -0.00839 -0.00474 -0.00008 0.04102 8 R8 -0.00741 -0.00454 -0.00052 0.04373 9 R9 0.34203 0.61365 0.00002 0.05281 10 R10 -0.00752 -0.00253 0.00006 0.06049 11 R11 -0.00828 -0.00278 0.00001 0.06287 12 R12 -0.04575 -0.14851 -0.00030 0.06457 13 R13 -0.00408 0.01346 -0.00004 0.06498 14 R14 0.03640 0.16093 0.00010 0.06959 15 R15 -0.00273 -0.00200 -0.00029 0.07177 16 R16 -0.00247 0.00007 -0.00001 0.07869 17 A1 -0.01603 -0.00104 0.00030 0.08156 18 A2 -0.04157 -0.02027 -0.00004 0.08276 19 A3 0.02394 -0.03394 -0.00019 0.08559 20 A4 -0.00224 -0.02041 -0.00025 0.09078 21 A5 -0.05183 0.01410 0.00027 0.09821 22 A6 0.13761 0.09786 0.00053 0.10159 23 A7 -0.01448 0.01492 0.00005 0.14841 24 A8 0.00009 -0.02063 0.00011 0.14920 25 A9 -0.00411 0.00461 -0.00002 0.15917 26 A10 0.02392 0.04963 0.00061 0.18178 27 A11 0.02288 0.03135 0.00009 0.19294 28 A12 -0.03338 -0.10463 0.00161 0.29436 29 A13 0.01481 0.01094 -0.00017 0.34343 30 A14 -0.03460 -0.04838 0.00017 0.34350 31 A15 -0.05309 -0.02469 -0.00016 0.34429 32 A16 -0.00737 -0.06988 -0.00008 0.34436 33 A17 -0.05247 -0.01805 -0.00031 0.34449 34 A18 0.02840 -0.09749 0.00013 0.34461 35 A19 -0.11183 0.00347 -0.00010 0.34534 36 A20 0.05384 0.04136 0.00022 0.34550 37 A21 0.06800 0.04912 -0.00003 0.34600 38 A22 -0.00456 0.01505 -0.00195 0.38295 39 A23 -0.03449 -0.02811 0.00057 0.38459 40 A24 -0.01345 0.01427 0.00131 0.40439 41 A25 0.18175 0.10566 -0.00013 0.42038 42 A26 -0.03317 0.01196 0.00110 0.47674 43 A27 -0.01833 -0.01897 0.000001000.00000 44 A28 0.03999 -0.01317 0.000001000.00000 45 A29 0.01058 -0.02503 0.000001000.00000 46 A30 -0.12649 -0.01465 0.000001000.00000 47 D1 -0.09137 -0.09017 0.000001000.00000 48 D2 -0.03618 -0.08825 0.000001000.00000 49 D3 0.03475 -0.00522 0.000001000.00000 50 D4 0.08993 -0.00330 0.000001000.00000 51 D5 0.01485 -0.07357 0.000001000.00000 52 D6 0.07003 -0.07165 0.000001000.00000 53 D7 0.02761 0.00915 0.000001000.00000 54 D8 0.09159 0.01761 0.000001000.00000 55 D9 -0.04825 0.00291 0.000001000.00000 56 D10 0.00266 0.00669 0.000001000.00000 57 D11 0.06664 0.01515 0.000001000.00000 58 D12 -0.07320 0.00044 0.000001000.00000 59 D13 0.01041 0.00769 0.000001000.00000 60 D14 0.07439 0.01615 0.000001000.00000 61 D15 -0.06546 0.00144 0.000001000.00000 62 D16 -0.21228 -0.14753 0.000001000.00000 63 D17 -0.08164 0.04403 0.000001000.00000 64 D18 -0.15718 -0.03746 0.000001000.00000 65 D19 -0.15484 -0.14775 0.000001000.00000 66 D20 -0.02420 0.04382 0.000001000.00000 67 D21 -0.09974 -0.03768 0.000001000.00000 68 D22 -0.06135 -0.00339 0.000001000.00000 69 D23 0.06150 0.01106 0.000001000.00000 70 D24 -0.00259 0.00290 0.000001000.00000 71 D25 -0.05910 0.00575 0.000001000.00000 72 D26 0.06375 0.02021 0.000001000.00000 73 D27 -0.00034 0.01205 0.000001000.00000 74 D28 -0.05800 0.00577 0.000001000.00000 75 D29 0.06485 0.02022 0.000001000.00000 76 D30 0.00076 0.01207 0.000001000.00000 77 D31 0.07532 0.04762 0.000001000.00000 78 D32 0.23307 0.04060 0.000001000.00000 79 D33 0.10113 -0.07925 0.000001000.00000 80 D34 0.25888 -0.08627 0.000001000.00000 81 D35 0.08855 0.11552 0.000001000.00000 82 D36 0.24630 0.10850 0.000001000.00000 83 D37 -0.15591 0.05634 0.000001000.00000 84 D38 -0.23964 -0.01724 0.000001000.00000 85 D39 -0.04808 0.09399 0.000001000.00000 86 D40 -0.00037 0.04915 0.000001000.00000 87 D41 -0.08410 -0.02443 0.000001000.00000 88 D42 0.10746 0.08680 0.000001000.00000 RFO step: Lambda0=4.630098506D-06 Lambda=-4.46933252D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238174 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 0.00014 0.00000 0.00035 0.00035 2.02954 R2 2.03125 -0.00032 0.00000 -0.00085 -0.00085 2.03040 R3 2.61075 0.00080 0.00000 0.00096 0.00096 2.61171 R4 4.02919 -0.00001 0.00000 0.00672 0.00672 4.03591 R5 2.03526 -0.00054 0.00000 -0.00079 -0.00079 2.03446 R6 2.60847 0.00115 0.00000 0.00382 0.00382 2.61229 R7 2.02924 0.00018 0.00000 0.00048 0.00048 2.02972 R8 2.03033 -0.00022 0.00000 -0.00054 -0.00054 2.02979 R9 4.02920 0.00139 0.00000 0.00125 0.00125 4.03044 R10 2.03068 -0.00021 0.00000 -0.00055 -0.00055 2.03013 R11 2.02881 0.00023 0.00000 0.00060 0.00060 2.02942 R12 2.60763 0.00081 0.00000 0.00321 0.00321 2.61084 R13 2.03518 -0.00051 0.00000 -0.00070 -0.00070 2.03448 R14 2.61259 0.00087 0.00000 0.00082 0.00082 2.61341 R15 2.03049 -0.00022 0.00000 -0.00060 -0.00060 2.02989 R16 2.02924 0.00020 0.00000 0.00048 0.00048 2.02972 A1 2.00204 -0.00007 0.00000 -0.00035 -0.00036 2.00168 A2 2.08845 0.00013 0.00000 0.00253 0.00253 2.09098 A3 1.75481 0.00021 0.00000 0.00065 0.00065 1.75546 A4 2.07095 0.00003 0.00000 -0.00028 -0.00029 2.07067 A5 1.61213 -0.00040 0.00000 -0.00356 -0.00357 1.60856 A6 1.80263 -0.00001 0.00000 -0.00107 -0.00107 1.80157 A7 2.04995 -0.00038 0.00000 -0.00005 -0.00005 2.04990 A8 2.11786 0.00094 0.00000 0.00205 0.00205 2.11991 A9 2.05309 -0.00053 0.00000 -0.00169 -0.00169 2.05140 A10 2.08532 0.00019 0.00000 0.00056 0.00056 2.08588 A11 2.07635 -0.00012 0.00000 -0.00089 -0.00089 2.07547 A12 1.80708 -0.00030 0.00000 -0.00051 -0.00051 1.80657 A13 2.00160 -0.00009 0.00000 -0.00113 -0.00113 2.00046 A14 1.77252 0.00003 0.00000 -0.00161 -0.00161 1.77091 A15 1.58542 0.00033 0.00000 0.00506 0.00507 1.59048 A16 1.59984 -0.00006 0.00000 0.00336 0.00336 1.60320 A17 1.75935 0.00027 0.00000 0.00023 0.00023 1.75958 A18 1.80309 -0.00025 0.00000 -0.00016 -0.00016 1.80293 A19 2.00409 -0.00017 0.00000 -0.00158 -0.00159 2.00250 A20 2.06975 0.00003 0.00000 -0.00055 -0.00056 2.06919 A21 2.09100 0.00016 0.00000 0.00039 0.00039 2.09139 A22 2.05356 -0.00065 0.00000 -0.00195 -0.00195 2.05161 A23 2.11863 0.00096 0.00000 0.00234 0.00234 2.12097 A24 2.04943 -0.00029 0.00000 0.00000 0.00000 2.04944 A25 1.80685 0.00004 0.00000 -0.00128 -0.00128 1.80557 A26 1.60130 -0.00031 0.00000 -0.00286 -0.00286 1.59844 A27 1.76275 0.00021 0.00000 0.00088 0.00088 1.76363 A28 2.07693 0.00003 0.00000 0.00005 0.00004 2.07698 A29 2.07996 0.00020 0.00000 0.00284 0.00284 2.08280 A30 2.00401 -0.00022 0.00000 -0.00139 -0.00139 2.00262 D1 -0.31852 -0.00012 0.00000 -0.00072 -0.00072 -0.31924 D2 -3.07946 -0.00007 0.00000 -0.00124 -0.00124 -3.08071 D3 -2.92335 -0.00027 0.00000 -0.00444 -0.00444 -2.92780 D4 0.59889 -0.00023 0.00000 -0.00497 -0.00497 0.59392 D5 1.61069 0.00020 0.00000 0.00053 0.00053 1.61122 D6 -1.15025 0.00024 0.00000 0.00000 0.00000 -1.15026 D7 2.20515 0.00012 0.00000 0.00225 0.00225 2.20740 D8 -1.97646 0.00007 0.00000 0.00123 0.00123 -1.97523 D9 0.04301 -0.00021 0.00000 -0.00074 -0.00074 0.04227 D10 -2.05916 -0.00001 0.00000 0.00117 0.00116 -2.05799 D11 0.04242 -0.00007 0.00000 0.00014 0.00014 0.04256 D12 2.06189 -0.00034 0.00000 -0.00183 -0.00183 2.06006 D13 0.03863 -0.00011 0.00000 -0.00038 -0.00038 0.03824 D14 2.14020 -0.00016 0.00000 -0.00141 -0.00141 2.13879 D15 -2.12352 -0.00043 0.00000 -0.00338 -0.00338 -2.12689 D16 3.06742 -0.00033 0.00000 -0.00124 -0.00124 3.06618 D17 -0.60731 -0.00041 0.00000 -0.00457 -0.00457 -0.61188 D18 1.11454 -0.00024 0.00000 0.00086 0.00086 1.11539 D19 0.30713 -0.00032 0.00000 -0.00211 -0.00211 0.30502 D20 2.91559 -0.00040 0.00000 -0.00544 -0.00544 2.91015 D21 -1.64575 -0.00023 0.00000 -0.00001 -0.00001 -1.64576 D22 -2.05585 -0.00011 0.00000 -0.00103 -0.00103 -2.05688 D23 2.20855 0.00005 0.00000 -0.00019 -0.00019 2.20835 D24 0.03716 -0.00014 0.00000 -0.00066 -0.00066 0.03650 D25 2.05501 -0.00021 0.00000 -0.00074 -0.00074 2.05427 D26 0.03622 -0.00005 0.00000 0.00009 0.00009 0.03631 D27 -2.13517 -0.00023 0.00000 -0.00037 -0.00037 -2.13554 D28 0.04053 -0.00019 0.00000 -0.00058 -0.00058 0.03995 D29 -1.97827 -0.00003 0.00000 0.00026 0.00026 -1.97801 D30 2.13353 -0.00022 0.00000 -0.00021 -0.00021 2.13332 D31 1.61364 0.00041 0.00000 0.00080 0.00080 1.61444 D32 -1.14867 0.00040 0.00000 -0.00032 -0.00032 -1.14899 D33 -2.93513 0.00020 0.00000 0.00451 0.00451 -2.93062 D34 0.58575 0.00019 0.00000 0.00339 0.00339 0.58913 D35 -0.32273 0.00018 0.00000 0.00043 0.00043 -0.32230 D36 -3.08504 0.00017 0.00000 -0.00069 -0.00069 -3.08573 D37 1.11263 -0.00011 0.00000 0.00033 0.00033 1.11296 D38 -0.62818 0.00023 0.00000 0.00449 0.00449 -0.62369 D39 3.05063 0.00028 0.00000 0.00187 0.00187 3.05250 D40 -1.65054 -0.00004 0.00000 -0.00039 -0.00039 -1.65092 D41 2.89184 0.00029 0.00000 0.00378 0.00378 2.89562 D42 0.28746 0.00035 0.00000 0.00116 0.00116 0.28862 Item Value Threshold Converged? Maximum Force 0.001392 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.010862 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-2.003564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310350 -0.827671 -2.642022 2 1 0 0.467210 -0.660079 -3.691192 3 1 0 0.560883 -1.815982 -2.303054 4 6 0 -0.678527 -0.129463 -1.975156 5 1 0 -1.056169 0.764057 -2.442122 6 6 0 -0.863471 -0.265234 -0.611962 7 1 0 -1.594754 0.343773 -0.113979 8 1 0 -0.695798 -1.224187 -0.158063 9 6 0 0.951558 0.490472 0.214775 10 1 0 1.187930 -0.460573 0.654959 11 1 0 0.570528 1.221780 0.902750 12 6 0 1.662075 0.898148 -0.897779 13 1 0 1.557826 1.924187 -1.206723 14 6 0 2.112302 -0.008241 -1.840288 15 1 0 2.443201 -0.976958 -1.514808 16 1 0 2.588814 0.353247 -2.732429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073988 0.000000 3 H 1.074441 1.808815 0.000000 4 C 1.382058 2.130504 2.118490 0.000000 5 H 2.107352 2.430848 3.048081 1.076591 0.000000 6 C 2.411500 3.377613 2.700629 1.382366 2.108567 7 H 3.375308 4.249220 3.755444 2.127770 2.426307 8 H 2.709172 3.762155 2.555476 2.121449 3.049575 9 C 3.210910 4.100603 3.436832 2.799518 3.341396 10 H 3.431471 4.410019 3.313632 3.242037 4.015920 11 H 4.102847 4.965519 4.416477 3.415896 3.747510 12 C 2.801427 3.414517 3.248680 2.774012 3.129190 13 H 3.344997 3.747060 4.023021 3.131972 3.115298 14 C 2.135714 2.560676 2.426721 2.796714 3.316302 15 H 2.417012 2.956619 2.206447 3.267316 4.017043 16 H 2.567906 2.539145 3.000403 3.388508 3.679530 6 7 8 9 10 6 C 0.000000 7 H 1.074082 0.000000 8 H 1.074118 1.807916 0.000000 9 C 2.132819 2.571635 2.406833 0.000000 10 H 2.418986 2.996927 2.189188 1.074300 0.000000 11 H 2.561624 2.548153 2.951552 1.073920 1.809115 12 C 2.795269 3.395381 3.257461 1.381597 2.117057 13 H 3.318129 3.691959 4.011330 2.108023 3.047912 14 C 3.229559 4.104427 3.491967 2.412328 2.699134 15 H 3.500823 4.473448 3.428585 2.714739 2.559345 16 H 4.098434 4.935444 4.461427 3.374233 3.754886 11 12 13 14 15 11 H 0.000000 12 C 2.130286 0.000000 13 H 2.432696 1.076602 0.000000 14 C 3.378502 1.382957 2.107873 0.000000 15 H 3.766423 2.122948 3.048845 1.074171 0.000000 16 H 4.247629 2.126429 2.420448 1.074082 1.809213 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 1.043060 1.220998 0.196847 2 1 0 1.234950 2.152896 -0.301344 3 1 0 1.065399 1.272807 1.269805 4 6 0 1.386456 0.030891 -0.416186 5 1 0 1.554630 0.050738 -1.479376 6 6 0 1.091026 -1.189766 0.161441 7 1 0 1.309290 -2.095056 -0.373780 8 1 0 1.131007 -1.281530 1.230885 9 6 0 -1.041273 -1.221439 0.196267 10 1 0 -1.057820 -1.271224 1.269285 11 1 0 -1.237121 -2.153522 -0.299887 12 6 0 -1.386851 -0.031630 -0.415077 13 1 0 -1.559057 -0.049432 -1.477668 14 6 0 -1.092147 1.190110 0.162045 15 1 0 -1.140660 1.286490 1.230783 16 1 0 -1.302244 2.092838 -0.380720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348604 3.7726015 2.3877223 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 228.9763552508 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=4687468. SCF Done: E(RHF) = -231.602727789 A.U. after 10 cycles Convg = 0.5003D-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 -0.000873504 0.000611851 -0.000123493 2 1 -0.000204693 0.000083870 0.000046944 3 1 0.000424271 0.000101583 0.000008084 4 6 0.000516889 -0.000755842 0.000024298 5 1 -0.000203457 -0.000310149 0.000071465 6 6 -0.000312661 -0.000031235 -0.000389140 7 1 0.000143040 0.000036601 0.000092124 8 1 -0.000180208 -0.000214636 -0.000213591 9 6 0.000672532 0.000730297 -0.000104257 10 1 -0.000161909 0.000001558 0.000311803 11 1 0.000001685 0.000092050 -0.000130340 12 6 0.000507437 -0.000805000 -0.000317307 13 1 -0.000060363 -0.000164806 0.000214697 14 6 -0.000324071 0.001095640 0.000369564 15 1 -0.000399545 -0.000176332 -0.000026480 16 1 0.000454556 -0.000295451 0.000165628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095640 RMS 0.000380893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000799331 RMS 0.000217661 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18386 0.00556 0.01330 0.01452 0.02089 Eigenvalues --- 0.02226 0.02467 0.04102 0.05275 0.06007 Eigenvalues --- 0.06275 0.06293 0.06495 0.06948 0.07375 Eigenvalues --- 0.07872 0.08024 0.08273 0.08467 0.08988 Eigenvalues --- 0.09706 0.10625 0.14832 0.14919 0.15905 Eigenvalues --- 0.17261 0.19284 0.27550 0.34347 0.34353 Eigenvalues --- 0.34432 0.34437 0.34450 0.34480 0.34538 Eigenvalues --- 0.34599 0.34603 0.36826 0.38508 0.40032 Eigenvalues --- 0.42039 0.493931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 D19 1 0.60763 -0.56286 0.18257 0.17261 -0.14665 R6 R12 D16 D35 A12 1 -0.14636 -0.14398 -0.14343 0.11476 -0.10750 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00225 -0.00248 -0.00003 -0.18386 2 R2 -0.00292 -0.00493 -0.00085 0.00556 3 R3 0.02349 0.18257 0.00003 0.01330 4 R4 -0.51913 -0.56286 0.00000 0.01452 5 R5 -0.00419 0.01366 -0.00017 0.02089 6 R6 -0.05492 -0.14636 0.00039 0.02226 7 R7 -0.00832 -0.00407 -0.00013 0.02467 8 R8 -0.00749 -0.00641 -0.00001 0.04102 9 R9 0.34222 0.60763 0.00003 0.05275 10 R10 -0.00761 -0.00479 0.00010 0.06007 11 R11 -0.00820 -0.00230 -0.00011 0.06275 12 R12 -0.04537 -0.14398 -0.00008 0.06293 13 R13 -0.00419 0.01623 -0.00001 0.06495 14 R14 0.03653 0.17261 0.00003 0.06948 15 R15 -0.00282 -0.00286 -0.00002 0.07375 16 R16 -0.00240 0.00083 0.00001 0.07872 17 A1 -0.01598 -0.00141 -0.00017 0.08024 18 A2 -0.04118 -0.01567 -0.00002 0.08273 19 A3 0.02379 -0.04064 -0.00013 0.08467 20 A4 -0.00196 -0.02261 -0.00011 0.08988 21 A5 -0.05233 0.02141 0.00013 0.09706 22 A6 0.13750 0.09395 0.00003 0.10625 23 A7 -0.01448 0.01693 -0.00013 0.14832 24 A8 0.00036 -0.02485 -0.00004 0.14919 25 A9 -0.00428 0.00767 -0.00001 0.15905 26 A10 0.02404 0.05227 0.00068 0.17261 27 A11 0.02297 0.03278 0.00011 0.19284 28 A12 -0.03353 -0.10750 0.00079 0.27550 29 A13 0.01481 0.00973 0.00003 0.34347 30 A14 -0.03483 -0.05037 -0.00001 0.34353 31 A15 -0.05242 -0.02441 0.00003 0.34432 32 A16 -0.00708 -0.06172 0.00002 0.34437 33 A17 -0.05262 -0.02341 -0.00003 0.34450 34 A18 0.02835 -0.09941 0.00001 0.34480 35 A19 -0.11185 0.00419 0.00003 0.34538 36 A20 0.05380 0.03872 -0.00005 0.34599 37 A21 0.06814 0.05138 0.00007 0.34603 38 A22 -0.00472 0.01920 -0.00068 0.36826 39 A23 -0.03412 -0.03188 -0.00005 0.38508 40 A24 -0.01341 0.01525 0.00033 0.40032 41 A25 0.18133 0.10087 -0.00010 0.42039 42 A26 -0.03353 0.01772 -0.00119 0.49393 43 A27 -0.01822 -0.02604 0.000001000.00000 44 A28 0.04043 -0.01479 0.000001000.00000 45 A29 0.01087 -0.02174 0.000001000.00000 46 A30 -0.12657 -0.01280 0.000001000.00000 47 D1 -0.09164 -0.08887 0.000001000.00000 48 D2 -0.03645 -0.09017 0.000001000.00000 49 D3 0.03413 -0.00709 0.000001000.00000 50 D4 0.08932 -0.00840 0.000001000.00000 51 D5 0.01502 -0.08091 0.000001000.00000 52 D6 0.07021 -0.08222 0.000001000.00000 53 D7 0.02807 0.01380 0.000001000.00000 54 D8 0.09159 0.02094 0.000001000.00000 55 D9 -0.04829 0.00864 0.000001000.00000 56 D10 0.00302 0.01183 0.000001000.00000 57 D11 0.06654 0.01897 0.000001000.00000 58 D12 -0.07334 0.00667 0.000001000.00000 59 D13 0.01036 0.01144 0.000001000.00000 60 D14 0.07388 0.01858 0.000001000.00000 61 D15 -0.06600 0.00628 0.000001000.00000 62 D16 -0.21264 -0.14343 0.000001000.00000 63 D17 -0.08243 0.05230 0.000001000.00000 64 D18 -0.15720 -0.03010 0.000001000.00000 65 D19 -0.15528 -0.14665 0.000001000.00000 66 D20 -0.02507 0.04907 0.000001000.00000 67 D21 -0.09984 -0.03332 0.000001000.00000 68 D22 -0.06148 0.00145 0.000001000.00000 69 D23 0.06161 0.01418 0.000001000.00000 70 D24 -0.00256 0.00656 0.000001000.00000 71 D25 -0.05933 0.00941 0.000001000.00000 72 D26 0.06375 0.02214 0.000001000.00000 73 D27 -0.00041 0.01452 0.000001000.00000 74 D28 -0.05816 0.01108 0.000001000.00000 75 D29 0.06492 0.02380 0.000001000.00000 76 D30 0.00075 0.01619 0.000001000.00000 77 D31 0.07551 0.03984 0.000001000.00000 78 D32 0.23309 0.02850 0.000001000.00000 79 D33 0.10174 -0.07935 0.000001000.00000 80 D34 0.25931 -0.09069 0.000001000.00000 81 D35 0.08888 0.11476 0.000001000.00000 82 D36 0.24645 0.10342 0.000001000.00000 83 D37 -0.15626 0.06272 0.000001000.00000 84 D38 -0.23905 -0.01418 0.000001000.00000 85 D39 -0.04772 0.09020 0.000001000.00000 86 D40 -0.00068 0.05055 0.000001000.00000 87 D41 -0.08347 -0.02634 0.000001000.00000 88 D42 0.10786 0.07804 0.000001000.00000 RFO step: Lambda0=4.370102669D-09 Lambda=-1.46374349D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01387125 RMS(Int)= 0.00026248 Iteration 2 RMS(Cart)= 0.00021930 RMS(Int)= 0.00009720 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 -0.00006 0.00000 -0.00180 -0.00180 2.02774 R2 2.03040 0.00001 0.00000 -0.00047 -0.00047 2.02993 R3 2.61171 -0.00080 0.00000 -0.01208 -0.01209 2.59962 R4 4.03591 0.00033 0.00000 0.03511 0.03509 4.07100 R5 2.03446 -0.00022 0.00000 -0.00035 -0.00035 2.03411 R6 2.61229 -0.00027 0.00000 -0.00187 -0.00186 2.61044 R7 2.02972 -0.00003 0.00000 -0.00097 -0.00097 2.02875 R8 2.02979 0.00007 0.00000 0.00143 0.00143 2.03122 R9 4.03044 0.00061 0.00000 0.02585 0.02587 4.05632 R10 2.03013 0.00009 0.00000 0.00171 0.00171 2.03185 R11 2.02942 -0.00002 0.00000 -0.00065 -0.00065 2.02877 R12 2.61084 -0.00032 0.00000 -0.00105 -0.00106 2.60978 R13 2.03448 -0.00021 0.00000 -0.00001 -0.00001 2.03447 R14 2.61341 -0.00072 0.00000 -0.01186 -0.01186 2.60155 R15 2.02989 0.00003 0.00000 -0.00018 -0.00018 2.02971 R16 2.02972 -0.00004 0.00000 -0.00131 -0.00131 2.02841 A1 2.00168 0.00003 0.00000 0.00688 0.00662 2.00830 A2 2.09098 -0.00005 0.00000 0.01160 0.01147 2.10244 A3 1.75546 0.00022 0.00000 0.00281 0.00285 1.75831 A4 2.07067 0.00008 0.00000 0.00187 0.00137 2.07203 A5 1.60856 -0.00044 0.00000 -0.03925 -0.03931 1.56926 A6 1.80157 0.00009 0.00000 -0.00513 -0.00515 1.79641 A7 2.04990 -0.00012 0.00000 0.00794 0.00791 2.05781 A8 2.11991 0.00030 0.00000 0.00021 0.00018 2.12010 A9 2.05140 -0.00018 0.00000 -0.00268 -0.00274 2.04866 A10 2.08588 -0.00003 0.00000 -0.00258 -0.00277 2.08311 A11 2.07547 -0.00004 0.00000 0.00239 0.00237 2.07784 A12 1.80657 0.00002 0.00000 -0.00508 -0.00510 1.80147 A13 2.00046 0.00003 0.00000 0.00236 0.00252 2.00298 A14 1.77091 0.00002 0.00000 -0.02053 -0.02062 1.75029 A15 1.59048 0.00005 0.00000 0.02317 0.02318 1.61366 A16 1.60320 -0.00024 0.00000 0.00588 0.00591 1.60910 A17 1.75958 0.00020 0.00000 -0.00579 -0.00584 1.75375 A18 1.80293 0.00000 0.00000 -0.00431 -0.00430 1.79863 A19 2.00250 -0.00005 0.00000 -0.00218 -0.00218 2.00033 A20 2.06919 0.00011 0.00000 0.00647 0.00647 2.07566 A21 2.09139 -0.00004 0.00000 -0.00178 -0.00180 2.08959 A22 2.05161 -0.00024 0.00000 -0.00195 -0.00201 2.04960 A23 2.12097 0.00029 0.00000 0.00009 0.00004 2.12101 A24 2.04944 -0.00006 0.00000 0.00742 0.00740 2.05684 A25 1.80557 0.00012 0.00000 -0.00598 -0.00599 1.79958 A26 1.59844 -0.00038 0.00000 -0.03495 -0.03501 1.56344 A27 1.76363 0.00023 0.00000 0.00651 0.00654 1.77017 A28 2.07698 0.00007 0.00000 0.00247 0.00207 2.07904 A29 2.08280 -0.00001 0.00000 0.01396 0.01385 2.09665 A30 2.00262 -0.00006 0.00000 0.00017 0.00004 2.00266 D1 -0.31924 -0.00005 0.00000 0.00157 0.00164 -0.31759 D2 -3.08071 0.00001 0.00000 -0.01400 -0.01398 -3.09469 D3 -2.92780 -0.00018 0.00000 -0.04215 -0.04218 -2.96998 D4 0.59392 -0.00013 0.00000 -0.05773 -0.05781 0.53611 D5 1.61122 0.00026 0.00000 0.00688 0.00692 1.61813 D6 -1.15026 0.00031 0.00000 -0.00869 -0.00871 -1.15896 D7 2.20740 -0.00004 0.00000 0.00781 0.00767 2.21507 D8 -1.97523 -0.00006 0.00000 -0.00089 -0.00083 -1.97606 D9 0.04227 -0.00018 0.00000 -0.00794 -0.00797 0.03430 D10 -2.05799 -0.00008 0.00000 0.00640 0.00621 -2.05178 D11 0.04256 -0.00010 0.00000 -0.00230 -0.00229 0.04027 D12 2.06006 -0.00022 0.00000 -0.00935 -0.00943 2.05063 D13 0.03824 -0.00011 0.00000 -0.00409 -0.00409 0.03416 D14 2.13879 -0.00012 0.00000 -0.01280 -0.01259 2.12620 D15 -2.12689 -0.00025 0.00000 -0.01984 -0.01973 -2.14662 D16 3.06618 -0.00020 0.00000 -0.01751 -0.01751 3.04866 D17 -0.61188 -0.00028 0.00000 -0.01239 -0.01242 -0.62429 D18 1.11539 -0.00022 0.00000 0.01293 0.01292 1.12831 D19 0.30502 -0.00015 0.00000 -0.03531 -0.03527 0.26975 D20 2.91015 -0.00024 0.00000 -0.03018 -0.03018 2.87997 D21 -1.64576 -0.00018 0.00000 -0.00487 -0.00484 -1.65061 D22 -2.05688 -0.00016 0.00000 -0.01173 -0.01169 -2.06857 D23 2.20835 -0.00008 0.00000 -0.01008 -0.01004 2.19831 D24 0.03650 -0.00011 0.00000 -0.00402 -0.00399 0.03250 D25 2.05427 -0.00013 0.00000 0.00205 0.00195 2.05622 D26 0.03631 -0.00005 0.00000 0.00369 0.00360 0.03992 D27 -2.13554 -0.00009 0.00000 0.00976 0.00965 -2.12590 D28 0.03995 -0.00018 0.00000 -0.00336 -0.00331 0.03664 D29 -1.97801 -0.00010 0.00000 -0.00172 -0.00165 -1.97966 D30 2.13332 -0.00013 0.00000 0.00435 0.00439 2.13771 D31 1.61444 0.00032 0.00000 0.00907 0.00902 1.62346 D32 -1.14899 0.00038 0.00000 -0.00898 -0.00900 -1.15799 D33 -2.93062 0.00007 0.00000 0.01564 0.01562 -2.91500 D34 0.58913 0.00013 0.00000 -0.00241 -0.00240 0.58673 D35 -0.32230 0.00009 0.00000 0.02015 0.02012 -0.30218 D36 -3.08573 0.00015 0.00000 0.00211 0.00210 -3.08363 D37 1.11296 -0.00019 0.00000 0.01234 0.01231 1.12527 D38 -0.62369 0.00016 0.00000 0.05675 0.05680 -0.56689 D39 3.05250 0.00017 0.00000 0.02287 0.02286 3.07536 D40 -1.65092 -0.00009 0.00000 -0.00376 -0.00383 -1.65475 D41 2.89562 0.00026 0.00000 0.04065 0.04066 2.93628 D42 0.28862 0.00027 0.00000 0.00678 0.00672 0.29534 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.059354 0.001800 NO RMS Displacement 0.013895 0.001200 NO Predicted change in Energy=-7.430689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300332 -0.825601 -2.647107 2 1 0 0.459076 -0.667701 -3.696523 3 1 0 0.582187 -1.796949 -2.285272 4 6 0 -0.678976 -0.129282 -1.977383 5 1 0 -1.065552 0.764108 -2.436797 6 6 0 -0.865324 -0.275487 -0.616457 7 1 0 -1.581027 0.346837 -0.113430 8 1 0 -0.716655 -1.241945 -0.170129 9 6 0 0.959625 0.491023 0.213923 10 1 0 1.201973 -0.455916 0.661855 11 1 0 0.571278 1.222454 0.897124 12 6 0 1.662006 0.901329 -0.902128 13 1 0 1.556988 1.929374 -1.204043 14 6 0 2.117990 -0.000194 -1.837322 15 1 0 2.411792 -0.982315 -1.516761 16 1 0 2.608245 0.347540 -2.726642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073035 0.000000 3 H 1.074190 1.811625 0.000000 4 C 1.375658 2.130845 2.113396 0.000000 5 H 2.106430 2.441615 3.049102 1.076406 0.000000 6 C 2.405187 3.375601 2.682365 1.381384 2.105822 7 H 3.366547 4.246159 3.740616 2.124783 2.416167 8 H 2.709802 3.761324 2.543393 2.122641 3.046927 9 C 3.217710 4.109109 3.409289 2.805639 3.346973 10 H 3.449472 4.426308 3.296675 3.257335 4.028867 11 H 4.102380 4.968589 4.386863 3.413667 3.742235 12 C 2.807382 3.423088 3.218664 2.774622 3.132668 13 H 3.354326 3.763331 4.000597 3.136185 3.123338 14 C 2.154281 2.579571 2.405760 2.803445 3.328433 15 H 2.400105 2.943373 2.145156 3.239241 3.998547 16 H 2.590183 2.567160 2.983045 3.405080 3.708682 6 7 8 9 10 6 C 0.000000 7 H 1.073570 0.000000 8 H 1.074874 1.809581 0.000000 9 C 2.146510 2.565709 2.441432 0.000000 10 H 2.437284 2.998427 2.234093 1.075206 0.000000 11 H 2.568770 2.533840 2.978434 1.073578 1.808329 12 C 2.802481 3.383307 3.284429 1.381036 2.121270 13 H 3.327802 3.679810 4.036793 2.106258 3.049134 14 C 3.235192 4.095725 3.515209 2.406390 2.700492 15 H 3.471260 4.436055 3.415846 2.697180 2.546983 16 H 4.111779 4.937497 4.485218 3.374234 3.755669 11 12 13 14 15 11 H 0.000000 12 C 2.128408 0.000000 13 H 2.426163 1.076595 0.000000 14 C 3.371111 1.376682 2.106892 0.000000 15 H 3.751711 2.118505 3.050641 1.074077 0.000000 16 H 4.248104 2.128591 2.434264 1.073386 1.808569 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 1.053419 1.217740 0.193899 2 1 0 1.247179 2.154286 -0.292665 3 1 0 1.035891 1.257547 1.267208 4 6 0 1.386738 0.031727 -0.418233 5 1 0 1.558313 0.044073 -1.480805 6 6 0 1.097292 -1.186865 0.164412 7 1 0 1.294230 -2.090705 -0.380420 8 1 0 1.160503 -1.282563 1.233150 9 6 0 -1.048754 -1.218347 0.196016 10 1 0 -1.073287 -1.276112 1.269389 11 1 0 -1.237871 -2.148180 -0.306194 12 6 0 -1.387243 -0.027903 -0.416787 13 1 0 -1.563631 -0.049237 -1.478621 14 6 0 -1.100428 1.187264 0.163178 15 1 0 -1.108970 1.270376 1.234001 16 1 0 -1.318499 2.098819 -0.359957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506606 3.7467948 2.3826113 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 228.9366456507 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=4687468. SCF Done: E(RHF) = -231.602557074 A.U. after 11 cycles Convg = 0.7776D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117042 -0.001378164 -0.000944264 2 1 -0.000014622 0.000460493 -0.000273877 3 1 -0.001424540 -0.000634074 -0.001375755 4 6 -0.001157239 -0.000037836 -0.001754470 5 1 0.000349317 -0.000293048 -0.000563447 6 6 0.002208422 0.002128856 0.004403707 7 1 -0.001117790 -0.000813286 0.000100112 8 1 0.000983599 0.000742183 0.000161755 9 6 -0.004682477 -0.001945349 0.001074856 10 1 -0.000226590 0.000380104 -0.000470990 11 1 0.000219148 0.000272515 0.000231938 12 6 0.001924332 0.000797758 -0.000366220 13 1 0.000347191 -0.000340993 -0.000259508 14 6 0.001783529 -0.000619250 -0.000287355 15 1 0.001195028 0.000879462 0.000631331 16 1 -0.000270266 0.000400629 -0.000307812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004682477 RMS 0.001318455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003528869 RMS 0.000810805 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18169 0.00360 0.01395 0.01511 0.02071 Eigenvalues --- 0.02291 0.03243 0.04056 0.05225 0.06050 Eigenvalues --- 0.06308 0.06428 0.06563 0.06929 0.07361 Eigenvalues --- 0.07874 0.08106 0.08296 0.08511 0.09007 Eigenvalues --- 0.09681 0.10610 0.14890 0.15008 0.15819 Eigenvalues --- 0.17047 0.19224 0.27557 0.34347 0.34354 Eigenvalues --- 0.34432 0.34438 0.34451 0.34481 0.34540 Eigenvalues --- 0.34600 0.34609 0.36800 0.38539 0.40031 Eigenvalues --- 0.42056 0.498891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 R6 1 0.61958 -0.54752 -0.18887 -0.17837 0.14419 R12 D16 D36 A25 A12 1 0.14133 0.12776 -0.10824 -0.10645 0.10172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00256 0.00130 0.00387 -0.18169 2 R2 -0.00303 0.00370 -0.00010 0.00360 3 R3 0.02192 -0.18887 -0.00026 0.01395 4 R4 -0.51534 0.61958 -0.00087 0.01511 5 R5 -0.00428 -0.01422 0.00044 0.02071 6 R6 -0.05574 0.14419 -0.00061 0.02291 7 R7 -0.00853 0.00364 0.00260 0.03243 8 R8 -0.00734 0.00639 -0.00012 0.04056 9 R9 0.34566 -0.54752 -0.00015 0.05225 10 R10 -0.00741 0.00498 -0.00092 0.06050 11 R11 -0.00836 0.00197 0.00001 0.06308 12 R12 -0.04606 0.14133 -0.00024 0.06428 13 R13 -0.00423 -0.01654 0.00199 0.06563 14 R14 0.03528 -0.17837 0.00081 0.06929 15 R15 -0.00289 0.00179 -0.00003 0.07361 16 R16 -0.00263 -0.00153 -0.00022 0.07874 17 A1 -0.01404 0.00721 0.00079 0.08106 18 A2 -0.03921 0.02574 -0.00083 0.08296 19 A3 0.02182 0.04315 -0.00067 0.08511 20 A4 0.00160 0.02072 0.00000 0.09007 21 A5 -0.05789 -0.05546 0.00033 0.09681 22 A6 0.13871 -0.10094 0.00041 0.10610 23 A7 -0.01359 -0.01187 -0.00025 0.14890 24 A8 0.00062 0.03215 0.00044 0.15008 25 A9 -0.00394 -0.01040 -0.00016 0.15819 26 A10 0.02285 -0.05460 0.00082 0.17047 27 A11 0.02389 -0.02814 0.00006 0.19224 28 A12 -0.03427 0.10172 0.00165 0.27557 29 A13 0.01517 -0.00733 -0.00007 0.34347 30 A14 -0.03772 0.03991 -0.00013 0.34354 31 A15 -0.04973 0.03429 -0.00005 0.34432 32 A16 -0.00710 0.06047 -0.00010 0.34438 33 A17 -0.05347 0.01920 -0.00007 0.34451 34 A18 0.02821 0.09254 -0.00022 0.34481 35 A19 -0.11163 -0.00447 -0.00019 0.34540 36 A20 0.05440 -0.03134 0.00012 0.34600 37 A21 0.06783 -0.05120 -0.00065 0.34609 38 A22 -0.00402 -0.02147 -0.00114 0.36800 39 A23 -0.03252 0.03924 0.00076 0.38539 40 A24 -0.01243 -0.00980 0.00056 0.40031 41 A25 0.18060 -0.10645 -0.00057 0.42056 42 A26 -0.03777 -0.05255 0.00451 0.49889 43 A27 -0.01771 0.03630 0.000001000.00000 44 A28 0.04504 0.01532 0.000001000.00000 45 A29 0.01175 0.03138 0.000001000.00000 46 A30 -0.12574 0.01291 0.000001000.00000 47 D1 -0.09288 0.10107 0.000001000.00000 48 D2 -0.03958 0.07296 0.000001000.00000 49 D3 0.02829 -0.02301 0.000001000.00000 50 D4 0.08159 -0.05113 0.000001000.00000 51 D5 0.01549 0.09480 0.000001000.00000 52 D6 0.06879 0.06669 0.000001000.00000 53 D7 0.03045 0.00892 0.000001000.00000 54 D8 0.08966 -0.00246 0.000001000.00000 55 D9 -0.04892 0.00236 0.000001000.00000 56 D10 0.00591 0.00850 0.000001000.00000 57 D11 0.06513 -0.00288 0.000001000.00000 58 D12 -0.07345 0.00194 0.000001000.00000 59 D13 0.01013 0.00240 0.000001000.00000 60 D14 0.06935 -0.00897 0.000001000.00000 61 D15 -0.06924 -0.00416 0.000001000.00000 62 D16 -0.21678 0.12776 0.000001000.00000 63 D17 -0.08511 -0.05942 0.000001000.00000 64 D18 -0.15717 0.03375 0.000001000.00000 65 D19 -0.16181 0.10014 0.000001000.00000 66 D20 -0.03015 -0.08704 0.000001000.00000 67 D21 -0.10220 0.00613 0.000001000.00000 68 D22 -0.06222 0.00437 0.000001000.00000 69 D23 0.06082 -0.00707 0.000001000.00000 70 D24 -0.00250 0.00601 0.000001000.00000 71 D25 -0.05917 0.00989 0.000001000.00000 72 D26 0.06387 -0.00154 0.000001000.00000 73 D27 0.00055 0.01153 0.000001000.00000 74 D28 -0.05858 0.00441 0.000001000.00000 75 D29 0.06446 -0.00703 0.000001000.00000 76 D30 0.00114 0.00605 0.000001000.00000 77 D31 0.07803 -0.02137 0.000001000.00000 78 D32 0.23264 -0.04363 0.000001000.00000 79 D33 0.10465 0.09586 0.000001000.00000 80 D34 0.25925 0.07360 0.000001000.00000 81 D35 0.09359 -0.08597 0.000001000.00000 82 D36 0.24819 -0.10824 0.000001000.00000 83 D37 -0.15557 -0.06036 0.000001000.00000 84 D38 -0.23096 0.06000 0.000001000.00000 85 D39 -0.04251 -0.07614 0.000001000.00000 86 D40 -0.00200 -0.08046 0.000001000.00000 87 D41 -0.07738 0.03989 0.000001000.00000 88 D42 0.11107 -0.09625 0.000001000.00000 RFO step: Lambda0=8.222279116D-05 Lambda=-4.60218199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01077974 RMS(Int)= 0.00016664 Iteration 2 RMS(Cart)= 0.00013774 RMS(Int)= 0.00006533 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02774 0.00033 0.00000 0.00147 0.00147 2.02922 R2 2.02993 -0.00026 0.00000 0.00020 0.00020 2.03013 R3 2.59962 0.00147 0.00000 0.01050 0.01049 2.61011 R4 4.07100 0.00277 0.00000 -0.02793 -0.02795 4.04305 R5 2.03411 -0.00013 0.00000 0.00028 0.00028 2.03439 R6 2.61044 0.00353 0.00000 0.00195 0.00196 2.61240 R7 2.02875 0.00032 0.00000 0.00087 0.00087 2.02962 R8 2.03122 -0.00046 0.00000 -0.00128 -0.00128 2.02994 R9 4.05632 -0.00249 0.00000 -0.01491 -0.01489 4.04142 R10 2.03185 -0.00058 0.00000 -0.00152 -0.00152 2.03032 R11 2.02877 0.00025 0.00000 0.00062 0.00062 2.02938 R12 2.60978 0.00287 0.00000 0.00103 0.00103 2.61081 R13 2.03447 -0.00029 0.00000 -0.00004 -0.00004 2.03443 R14 2.60155 0.00116 0.00000 0.01010 0.01010 2.61165 R15 2.02971 -0.00029 0.00000 0.00000 0.00000 2.02971 R16 2.02841 0.00026 0.00000 0.00112 0.00112 2.02953 A1 2.00830 -0.00020 0.00000 -0.00562 -0.00583 2.00247 A2 2.10244 -0.00014 0.00000 -0.00920 -0.00929 2.09316 A3 1.75831 0.00055 0.00000 -0.00058 -0.00054 1.75777 A4 2.07203 -0.00004 0.00000 -0.00094 -0.00127 2.07076 A5 1.56926 0.00100 0.00000 0.03095 0.03091 1.60016 A6 1.79641 -0.00066 0.00000 0.00478 0.00476 1.80118 A7 2.05781 -0.00087 0.00000 -0.00643 -0.00644 2.05137 A8 2.12010 0.00106 0.00000 0.00086 0.00084 2.12094 A9 2.04866 -0.00021 0.00000 0.00203 0.00200 2.05065 A10 2.08311 -0.00007 0.00000 0.00239 0.00229 2.08540 A11 2.07784 0.00013 0.00000 -0.00094 -0.00096 2.07688 A12 1.80147 0.00022 0.00000 0.00364 0.00362 1.80509 A13 2.00298 -0.00011 0.00000 -0.00197 -0.00188 2.00110 A14 1.75029 0.00055 0.00000 0.01518 0.01513 1.76542 A15 1.61366 -0.00073 0.00000 -0.01887 -0.01887 1.59479 A16 1.60910 -0.00014 0.00000 -0.00629 -0.00628 1.60282 A17 1.75375 -0.00002 0.00000 0.00411 0.00409 1.75783 A18 1.79863 0.00033 0.00000 0.00315 0.00315 1.80178 A19 2.00033 0.00010 0.00000 0.00164 0.00165 2.00197 A20 2.07566 -0.00016 0.00000 -0.00434 -0.00434 2.07132 A21 2.08959 -0.00004 0.00000 0.00192 0.00191 2.09150 A22 2.04960 -0.00036 0.00000 0.00143 0.00140 2.05100 A23 2.12101 0.00114 0.00000 0.00072 0.00069 2.12170 A24 2.05684 -0.00082 0.00000 -0.00594 -0.00595 2.05089 A25 1.79958 -0.00052 0.00000 0.00560 0.00558 1.80516 A26 1.56344 0.00092 0.00000 0.02777 0.02773 1.59116 A27 1.77017 0.00028 0.00000 -0.00329 -0.00326 1.76692 A28 2.07904 -0.00020 0.00000 -0.00174 -0.00202 2.07702 A29 2.09665 -0.00017 0.00000 -0.01099 -0.01106 2.08560 A30 2.00266 0.00008 0.00000 -0.00078 -0.00091 2.00175 D1 -0.31759 0.00036 0.00000 -0.00088 -0.00082 -0.31842 D2 -3.09469 0.00045 0.00000 0.00973 0.00977 -3.08492 D3 -2.96998 0.00129 0.00000 0.03648 0.03645 -2.93353 D4 0.53611 0.00137 0.00000 0.04710 0.04704 0.58315 D5 1.61813 0.00051 0.00000 -0.00250 -0.00248 1.61565 D6 -1.15896 0.00059 0.00000 0.00811 0.00811 -1.15085 D7 2.21507 -0.00026 0.00000 -0.00637 -0.00647 2.20860 D8 -1.97606 -0.00028 0.00000 -0.00014 -0.00011 -1.97617 D9 0.03430 0.00002 0.00000 0.00488 0.00486 0.03916 D10 -2.05178 -0.00021 0.00000 -0.00568 -0.00580 -2.05758 D11 0.04027 -0.00023 0.00000 0.00055 0.00057 0.04084 D12 2.05063 0.00008 0.00000 0.00557 0.00553 2.05617 D13 0.03416 -0.00007 0.00000 0.00209 0.00209 0.03625 D14 2.12620 -0.00009 0.00000 0.00833 0.00846 2.13466 D15 -2.14662 0.00021 0.00000 0.01335 0.01343 -2.13319 D16 3.04866 0.00072 0.00000 0.01133 0.01133 3.06000 D17 -0.62429 0.00061 0.00000 0.00966 0.00964 -0.61465 D18 1.12831 -0.00008 0.00000 -0.01098 -0.01098 1.11733 D19 0.26975 0.00094 0.00000 0.02358 0.02360 0.29335 D20 2.87997 0.00083 0.00000 0.02191 0.02191 2.90189 D21 -1.65061 0.00014 0.00000 0.00127 0.00128 -1.64932 D22 -2.06857 0.00010 0.00000 0.00810 0.00811 -2.06046 D23 2.19831 0.00003 0.00000 0.00728 0.00731 2.20562 D24 0.03250 -0.00005 0.00000 0.00231 0.00232 0.03483 D25 2.05622 -0.00014 0.00000 -0.00199 -0.00205 2.05417 D26 0.03992 -0.00021 0.00000 -0.00281 -0.00286 0.03706 D27 -2.12590 -0.00028 0.00000 -0.00778 -0.00784 -2.13374 D28 0.03664 0.00006 0.00000 0.00217 0.00220 0.03884 D29 -1.97966 -0.00001 0.00000 0.00135 0.00140 -1.97826 D30 2.13771 -0.00008 0.00000 -0.00362 -0.00359 2.13413 D31 1.62346 -0.00027 0.00000 -0.00433 -0.00436 1.61910 D32 -1.15799 0.00001 0.00000 0.00867 0.00866 -1.14933 D33 -2.91500 -0.00029 0.00000 -0.01136 -0.01138 -2.92638 D34 0.58673 -0.00001 0.00000 0.00163 0.00164 0.58837 D35 -0.30218 -0.00046 0.00000 -0.01250 -0.01252 -0.31470 D36 -3.08363 -0.00018 0.00000 0.00050 0.00050 -3.08313 D37 1.12527 -0.00038 0.00000 -0.00970 -0.00972 1.11555 D38 -0.56689 -0.00111 0.00000 -0.04535 -0.04531 -0.61220 D39 3.07536 -0.00049 0.00000 -0.01511 -0.01513 3.06023 D40 -1.65475 -0.00019 0.00000 0.00188 0.00185 -1.65290 D41 2.93628 -0.00092 0.00000 -0.03377 -0.03375 2.90253 D42 0.29534 -0.00030 0.00000 -0.00352 -0.00357 0.29177 Item Value Threshold Converged? Maximum Force 0.003529 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.046462 0.001800 NO RMS Displacement 0.010765 0.001200 NO Predicted change in Energy=-1.919779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308485 -0.826744 -2.644170 2 1 0 0.464187 -0.661172 -3.693656 3 1 0 0.565950 -1.811834 -2.301493 4 6 0 -0.679436 -0.130330 -1.975770 5 1 0 -1.061377 0.761942 -2.441539 6 6 0 -0.865058 -0.268333 -0.612835 7 1 0 -1.592404 0.344325 -0.113677 8 1 0 -0.700790 -1.228227 -0.159490 9 6 0 0.954294 0.491647 0.215492 10 1 0 1.190301 -0.458615 0.657802 11 1 0 0.570945 1.223328 0.901755 12 6 0 1.663087 0.898868 -0.898308 13 1 0 1.560443 1.925683 -1.205115 14 6 0 2.113597 -0.006732 -1.840077 15 1 0 2.436378 -0.978407 -1.515573 16 1 0 2.595353 0.351877 -2.730440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073815 0.000000 3 H 1.074299 1.809004 0.000000 4 C 1.381209 2.130915 2.117673 0.000000 5 H 2.107488 2.433186 3.048299 1.076554 0.000000 6 C 2.411503 3.378264 2.698471 1.382422 2.108120 7 H 3.374637 4.249334 3.754205 2.127487 2.423910 8 H 2.711726 3.764180 2.556053 2.122430 3.049352 9 C 3.214482 4.104952 3.433956 2.803134 3.346014 10 H 3.437461 4.416272 3.313374 3.246442 4.020663 11 H 4.104298 4.967950 4.412825 3.417014 3.748996 12 C 2.803697 3.418341 3.243539 2.776253 3.134169 13 H 3.348751 3.753189 4.019962 3.136582 3.123616 14 C 2.139490 2.566048 2.422088 2.799057 3.321608 15 H 2.413434 2.955372 2.193348 3.261796 4.015037 16 H 2.574172 2.548710 2.997352 3.395040 3.690975 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.074198 1.808313 0.000000 9 C 2.138630 2.572105 2.416171 0.000000 10 H 2.423886 2.997222 2.199203 1.074400 0.000000 11 H 2.565373 2.546336 2.958660 1.073904 1.808880 12 C 2.799173 3.394316 3.264705 1.381582 2.118435 13 H 3.323786 3.692204 4.019160 2.107605 3.048334 14 C 3.232173 4.103431 3.498171 2.411997 2.701125 15 H 3.495514 4.466097 3.426835 2.711866 2.558603 16 H 4.104066 4.938099 4.468901 3.375074 3.756495 11 12 13 14 15 11 H 0.000000 12 C 2.130322 0.000000 13 H 2.431318 1.076575 0.000000 14 C 3.377938 1.382027 2.107933 0.000000 15 H 3.764432 2.122065 3.049161 1.074078 0.000000 16 H 4.248587 2.127211 2.423741 1.073981 1.808544 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 1.046428 1.220159 0.195525 2 1 0 1.240993 2.152416 -0.300580 3 1 0 1.060712 1.270469 1.268549 4 6 0 1.387617 0.029694 -0.416131 5 1 0 1.559141 0.047421 -1.478785 6 6 0 1.092567 -1.190676 0.162432 7 1 0 1.304548 -2.095782 -0.375516 8 1 0 1.136264 -1.284200 1.231658 9 6 0 -1.045598 -1.220399 0.195663 10 1 0 -1.062600 -1.273148 1.268632 11 1 0 -1.240132 -2.151599 -0.302626 12 6 0 -1.388008 -0.029394 -0.415099 13 1 0 -1.563033 -0.047455 -1.477198 14 6 0 -1.092607 1.190912 0.162476 15 1 0 -1.132284 1.284240 1.231756 16 1 0 -1.306000 2.095859 -0.375082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353890 3.7627040 2.3836882 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 228.8811046827 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=4687468. SCF Done: E(RHF) = -231.602749917 A.U. after 11 cycles Convg = 0.7250D-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 -0.000504026 0.000304753 -0.000019121 2 1 -0.000151808 0.000226421 0.000004277 3 1 0.000059724 -0.000108327 -0.000227601 4 6 0.000075996 -0.000608180 0.000212456 5 1 0.000016095 -0.000240021 -0.000010771 6 6 0.000171057 0.000510677 -0.000124832 7 1 -0.000132544 -0.000204310 0.000023982 8 1 0.000203315 -0.000017025 -0.000129004 9 6 -0.000100628 0.000301203 -0.000225466 10 1 -0.000178376 0.000009728 0.000098167 11 1 0.000101143 0.000132387 -0.000120364 12 6 0.000446471 -0.000518525 0.000066634 13 1 -0.000024120 -0.000197121 0.000077540 14 6 -0.000090190 0.000549096 0.000179864 15 1 -0.000063841 -0.000020072 0.000158994 16 1 0.000171731 -0.000120684 0.000035245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608180 RMS 0.000231026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000462900 RMS 0.000148030 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17609 0.01357 0.01369 0.01592 0.02039 Eigenvalues --- 0.02182 0.03218 0.04091 0.05262 0.06033 Eigenvalues --- 0.06295 0.06474 0.06562 0.06943 0.07398 Eigenvalues --- 0.07872 0.08087 0.08288 0.08469 0.08979 Eigenvalues --- 0.09698 0.10783 0.14822 0.14954 0.15886 Eigenvalues --- 0.16699 0.19271 0.27040 0.34348 0.34356 Eigenvalues --- 0.34432 0.34438 0.34452 0.34484 0.34540 Eigenvalues --- 0.34600 0.34618 0.36553 0.38535 0.40017 Eigenvalues --- 0.42050 0.504881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 R6 1 0.58867 -0.58045 -0.18574 -0.17608 0.14727 R12 D16 D33 A12 A25 1 0.14532 0.12274 0.10673 0.10386 -0.10375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00229 0.00152 0.00044 -0.17609 2 R2 -0.00296 0.00378 0.00002 0.01357 3 R3 0.02327 -0.18574 -0.00017 0.01369 4 R4 -0.51768 0.58867 0.00000 0.01592 5 R5 -0.00420 -0.01274 -0.00010 0.02039 6 R6 -0.05494 0.14727 0.00009 0.02182 7 R7 -0.00833 0.00395 0.00013 0.03218 8 R8 -0.00746 0.00712 -0.00001 0.04091 9 R9 0.34361 -0.58045 0.00000 0.05262 10 R10 -0.00757 0.00573 -0.00008 0.06033 11 R11 -0.00820 0.00250 -0.00001 0.06295 12 R12 -0.04540 0.14532 -0.00002 0.06474 13 R13 -0.00419 -0.01488 0.00006 0.06562 14 R14 0.03635 -0.17608 -0.00006 0.06943 15 R15 -0.00284 0.00203 0.00001 0.07398 16 R16 -0.00242 -0.00134 -0.00001 0.07872 17 A1 -0.01565 0.00356 0.00000 0.08087 18 A2 -0.04097 0.02656 -0.00004 0.08288 19 A3 0.02368 0.04663 -0.00008 0.08469 20 A4 -0.00128 0.02056 -0.00006 0.08979 21 A5 -0.05331 -0.04973 0.00002 0.09698 22 A6 0.13746 -0.09625 -0.00004 0.10783 23 A7 -0.01425 -0.00800 -0.00013 0.14822 24 A8 0.00057 0.02406 0.00000 0.14954 25 A9 -0.00419 -0.00876 -0.00007 0.15886 26 A10 0.02369 -0.05546 0.00047 0.16699 27 A11 0.02319 -0.02969 0.00006 0.19271 28 A12 -0.03389 0.10386 0.00070 0.27040 29 A13 0.01476 -0.00997 0.00000 0.34348 30 A14 -0.03554 0.03224 0.00003 0.34356 31 A15 -0.05167 0.04966 -0.00002 0.34432 32 A16 -0.00692 0.07204 -0.00001 0.34438 33 A17 -0.05270 0.01773 0.00003 0.34452 34 A18 0.02816 0.09676 0.00002 0.34484 35 A19 -0.11215 -0.00813 0.00001 0.34540 36 A20 0.05405 -0.03380 0.00000 0.34600 37 A21 0.06815 -0.05248 -0.00001 0.34618 38 A22 -0.00454 -0.01913 -0.00055 0.36553 39 A23 -0.03362 0.03024 0.00002 0.38535 40 A24 -0.01315 -0.00708 0.00006 0.40017 41 A25 0.18107 -0.10375 0.00015 0.42050 42 A26 -0.03430 -0.04281 -0.00076 0.50488 43 A27 -0.01796 0.03691 0.000001000.00000 44 A28 0.04139 0.01396 0.000001000.00000 45 A29 0.01081 0.03415 0.000001000.00000 46 A30 -0.12671 0.00844 0.000001000.00000 47 D1 -0.09172 0.09247 0.000001000.00000 48 D2 -0.03731 0.07281 0.000001000.00000 49 D3 0.03324 -0.01404 0.000001000.00000 50 D4 0.08766 -0.03371 0.000001000.00000 51 D5 0.01546 0.09518 0.000001000.00000 52 D6 0.06987 0.07552 0.000001000.00000 53 D7 0.02858 -0.00096 0.000001000.00000 54 D8 0.09124 -0.01565 0.000001000.00000 55 D9 -0.04878 -0.01250 0.000001000.00000 56 D10 0.00353 -0.00270 0.000001000.00000 57 D11 0.06619 -0.01739 0.000001000.00000 58 D12 -0.07383 -0.01424 0.000001000.00000 59 D13 0.01011 -0.01188 0.000001000.00000 60 D14 0.07277 -0.02657 0.000001000.00000 61 D15 -0.06724 -0.02342 0.000001000.00000 62 D16 -0.21349 0.12274 0.000001000.00000 63 D17 -0.08270 -0.07524 0.000001000.00000 64 D18 -0.15686 0.03638 0.000001000.00000 65 D19 -0.15703 0.10293 0.000001000.00000 66 D20 -0.02624 -0.09505 0.000001000.00000 67 D21 -0.10041 0.01657 0.000001000.00000 68 D22 -0.06187 -0.00892 0.000001000.00000 69 D23 0.06135 -0.01903 0.000001000.00000 70 D24 -0.00270 -0.00647 0.000001000.00000 71 D25 -0.05939 -0.00299 0.000001000.00000 72 D26 0.06382 -0.01311 0.000001000.00000 73 D27 -0.00022 -0.00055 0.000001000.00000 74 D28 -0.05839 -0.00806 0.000001000.00000 75 D29 0.06483 -0.01817 0.000001000.00000 76 D30 0.00079 -0.00561 0.000001000.00000 77 D31 0.07615 -0.02510 0.000001000.00000 78 D32 0.23296 -0.03527 0.000001000.00000 79 D33 0.10254 0.10673 0.000001000.00000 80 D34 0.25936 0.09656 0.000001000.00000 81 D35 0.08995 -0.09054 0.000001000.00000 82 D36 0.24677 -0.10072 0.000001000.00000 83 D37 -0.15610 -0.05578 0.000001000.00000 84 D38 -0.23740 0.05272 0.000001000.00000 85 D39 -0.04628 -0.06627 0.000001000.00000 86 D40 -0.00104 -0.06350 0.000001000.00000 87 D41 -0.08235 0.04500 0.000001000.00000 88 D42 0.10878 -0.07399 0.000001000.00000 RFO step: Lambda0=1.101021180D-06 Lambda=-9.13422275D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148708 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02922 0.00001 0.00000 0.00013 0.00013 2.02935 R2 2.03013 0.00004 0.00000 0.00021 0.00021 2.03034 R3 2.61011 -0.00046 0.00000 0.00015 0.00015 2.61025 R4 4.04305 0.00039 0.00000 -0.00507 -0.00507 4.03798 R5 2.03439 -0.00020 0.00000 -0.00020 -0.00020 2.03420 R6 2.61240 -0.00026 0.00000 -0.00102 -0.00102 2.61138 R7 2.02962 -0.00002 0.00000 0.00000 0.00000 2.02962 R8 2.02994 -0.00001 0.00000 -0.00003 -0.00003 2.02991 R9 4.04142 -0.00002 0.00000 -0.00124 -0.00124 4.04019 R10 2.03032 -0.00001 0.00000 -0.00002 -0.00002 2.03030 R11 2.02938 -0.00002 0.00000 -0.00003 -0.00003 2.02935 R12 2.61081 -0.00027 0.00000 -0.00082 -0.00082 2.60999 R13 2.03443 -0.00021 0.00000 -0.00019 -0.00019 2.03424 R14 2.61165 -0.00039 0.00000 0.00027 0.00027 2.61192 R15 2.02971 0.00005 0.00000 0.00022 0.00022 2.02993 R16 2.02953 0.00001 0.00000 0.00011 0.00011 2.02964 A1 2.00247 0.00001 0.00000 -0.00079 -0.00080 2.00167 A2 2.09316 -0.00009 0.00000 -0.00131 -0.00132 2.09184 A3 1.75777 0.00020 0.00000 0.00139 0.00139 1.75916 A4 2.07076 0.00005 0.00000 -0.00003 -0.00003 2.07073 A5 1.60016 -0.00012 0.00000 0.00159 0.00159 1.60175 A6 1.80118 -0.00001 0.00000 0.00130 0.00130 1.80247 A7 2.05137 -0.00019 0.00000 -0.00028 -0.00028 2.05109 A8 2.12094 0.00033 0.00000 0.00041 0.00041 2.12135 A9 2.05065 -0.00014 0.00000 0.00003 0.00003 2.05068 A10 2.08540 -0.00006 0.00000 -0.00003 -0.00003 2.08536 A11 2.07688 -0.00001 0.00000 -0.00032 -0.00032 2.07656 A12 1.80509 0.00007 0.00000 0.00062 0.00062 1.80571 A13 2.00110 0.00003 0.00000 -0.00019 -0.00019 2.00092 A14 1.76542 0.00015 0.00000 0.00153 0.00153 1.76695 A15 1.59479 -0.00016 0.00000 -0.00121 -0.00121 1.59359 A16 1.60282 -0.00020 0.00000 -0.00115 -0.00115 1.60167 A17 1.75783 0.00016 0.00000 0.00115 0.00115 1.75898 A18 1.80178 0.00003 0.00000 0.00056 0.00056 1.80234 A19 2.00197 0.00001 0.00000 -0.00020 -0.00020 2.00178 A20 2.07132 0.00005 0.00000 -0.00003 -0.00003 2.07130 A21 2.09150 -0.00007 0.00000 -0.00011 -0.00011 2.09139 A22 2.05100 -0.00020 0.00000 -0.00009 -0.00009 2.05091 A23 2.12170 0.00033 0.00000 0.00024 0.00024 2.12194 A24 2.05089 -0.00015 0.00000 -0.00024 -0.00024 2.05065 A25 1.80516 -0.00001 0.00000 0.00119 0.00119 1.80635 A26 1.59116 -0.00007 0.00000 0.00209 0.00209 1.59326 A27 1.76692 0.00014 0.00000 0.00094 0.00094 1.76785 A28 2.07702 0.00001 0.00000 -0.00040 -0.00041 2.07662 A29 2.08560 -0.00004 0.00000 -0.00075 -0.00075 2.08485 A30 2.00175 0.00000 0.00000 -0.00100 -0.00100 2.00075 D1 -0.31842 0.00004 0.00000 0.00104 0.00104 -0.31737 D2 -3.08492 0.00010 0.00000 0.00059 0.00059 -3.08433 D3 -2.93353 0.00010 0.00000 0.00572 0.00572 -2.92781 D4 0.58315 0.00016 0.00000 0.00526 0.00526 0.58841 D5 1.61565 0.00023 0.00000 0.00307 0.00307 1.61872 D6 -1.15085 0.00030 0.00000 0.00262 0.00262 -1.14824 D7 2.20860 -0.00012 0.00000 -0.00174 -0.00174 2.20687 D8 -1.97617 -0.00013 0.00000 -0.00136 -0.00136 -1.97753 D9 0.03916 -0.00013 0.00000 -0.00179 -0.00179 0.03737 D10 -2.05758 -0.00011 0.00000 -0.00202 -0.00202 -2.05960 D11 0.04084 -0.00013 0.00000 -0.00165 -0.00165 0.03919 D12 2.05617 -0.00013 0.00000 -0.00208 -0.00208 2.05409 D13 0.03625 -0.00009 0.00000 -0.00138 -0.00138 0.03487 D14 2.13466 -0.00011 0.00000 -0.00100 -0.00100 2.13366 D15 -2.13319 -0.00011 0.00000 -0.00143 -0.00143 -2.13462 D16 3.06000 0.00006 0.00000 0.00063 0.00063 3.06063 D17 -0.61465 0.00000 0.00000 -0.00053 -0.00053 -0.61518 D18 1.11733 -0.00016 0.00000 -0.00170 -0.00170 1.11563 D19 0.29335 0.00013 0.00000 0.00024 0.00024 0.29358 D20 2.90189 0.00007 0.00000 -0.00092 -0.00092 2.90096 D21 -1.64932 -0.00008 0.00000 -0.00209 -0.00209 -1.65141 D22 -2.06046 -0.00008 0.00000 -0.00089 -0.00089 -2.06135 D23 2.20562 -0.00007 0.00000 -0.00057 -0.00057 2.20505 D24 0.03483 -0.00008 0.00000 -0.00116 -0.00116 0.03367 D25 2.05417 -0.00011 0.00000 -0.00175 -0.00175 2.05241 D26 0.03706 -0.00010 0.00000 -0.00144 -0.00144 0.03562 D27 -2.13374 -0.00011 0.00000 -0.00202 -0.00202 -2.13575 D28 0.03884 -0.00013 0.00000 -0.00147 -0.00147 0.03738 D29 -1.97826 -0.00012 0.00000 -0.00115 -0.00115 -1.97941 D30 2.13413 -0.00013 0.00000 -0.00173 -0.00173 2.13239 D31 1.61910 0.00015 0.00000 0.00242 0.00242 1.62152 D32 -1.14933 0.00025 0.00000 0.00274 0.00274 -1.14659 D33 -2.92638 -0.00005 0.00000 0.00138 0.00138 -2.92500 D34 0.58837 0.00005 0.00000 0.00170 0.00170 0.59008 D35 -0.31470 -0.00005 0.00000 0.00064 0.00064 -0.31406 D36 -3.08313 0.00005 0.00000 0.00096 0.00096 -3.08217 D37 1.11555 -0.00017 0.00000 -0.00116 -0.00116 1.11439 D38 -0.61220 -0.00008 0.00000 -0.00423 -0.00423 -0.61643 D39 3.06023 -0.00002 0.00000 0.00049 0.00049 3.06071 D40 -1.65290 -0.00006 0.00000 -0.00087 -0.00087 -1.65377 D41 2.90253 0.00002 0.00000 -0.00394 -0.00394 2.89860 D42 0.29177 0.00009 0.00000 0.00078 0.00078 0.29255 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.005065 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-4.017290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309420 -0.825629 -2.643976 2 1 0 0.463458 -0.658932 -3.693600 3 1 0 0.565807 -1.812019 -2.303893 4 6 0 -0.679661 -0.130951 -1.975325 5 1 0 -1.063884 0.759878 -2.441739 6 6 0 -0.864531 -0.268199 -0.612759 7 1 0 -1.593433 0.342940 -0.114009 8 1 0 -0.698523 -1.227618 -0.159080 9 6 0 0.953870 0.492539 0.215272 10 1 0 1.188692 -0.457694 0.658243 11 1 0 0.571336 1.224986 0.901146 12 6 0 1.663626 0.898371 -0.897882 13 1 0 1.563123 1.925364 -1.204446 14 6 0 2.112445 -0.007794 -1.840121 15 1 0 2.436675 -0.978966 -1.515171 16 1 0 2.595538 0.351000 -2.729752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073884 0.000000 3 H 1.074409 1.808693 0.000000 4 C 1.381287 2.130248 2.117814 0.000000 5 H 2.107296 2.431656 3.047876 1.076451 0.000000 6 C 2.411375 3.377545 2.699848 1.381883 2.107571 7 H 3.374483 4.248296 3.755230 2.126981 2.423342 8 H 2.711503 3.763832 2.557396 2.121739 3.048633 9 C 3.213748 4.104348 3.436244 2.802834 3.347015 10 H 3.437026 4.416447 3.316087 3.245487 4.020755 11 H 4.103841 4.967140 4.415394 3.417257 3.750353 12 C 2.802659 3.417841 3.244732 2.776938 3.137194 13 H 3.348430 3.752831 4.021375 3.138912 3.128964 14 C 2.136805 2.564864 2.421240 2.798090 3.322699 15 H 2.413074 2.956613 2.194586 3.262273 4.016966 16 H 2.572577 2.548477 2.996634 3.395345 3.693440 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.074182 1.808189 0.000000 9 C 2.137976 2.572851 2.414432 0.000000 10 H 2.422205 2.996265 2.195992 1.074387 0.000000 11 H 2.565780 2.548484 2.958359 1.073888 1.808741 12 C 2.798885 3.395791 3.262729 1.381146 2.118018 13 H 3.324954 3.695533 4.018598 2.107077 3.047749 14 C 3.230575 4.103171 3.495055 2.411901 2.701399 15 H 3.495353 4.466817 3.424948 2.712649 2.559866 16 H 4.103309 4.938589 4.466680 3.374651 3.756556 11 12 13 14 15 11 H 0.000000 12 C 2.129853 0.000000 13 H 2.430573 1.076475 0.000000 14 C 3.377767 1.382168 2.107828 0.000000 15 H 3.765034 2.122038 3.048734 1.074194 0.000000 16 H 4.247902 2.126929 2.423028 1.074037 1.808109 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 1.046376 1.219260 0.194641 2 1 0 1.242972 2.150314 -0.303069 3 1 0 1.062946 1.271770 1.267638 4 6 0 1.388000 0.027976 -0.415351 5 1 0 1.562377 0.045136 -1.477445 6 6 0 1.090905 -1.191494 0.162773 7 1 0 1.304095 -2.096949 -0.374109 8 1 0 1.132606 -1.284430 1.232114 9 6 0 -1.046648 -1.219475 0.194755 10 1 0 -1.063069 -1.273126 1.267676 11 1 0 -1.242872 -2.150042 -0.304021 12 6 0 -1.388372 -0.028042 -0.414567 13 1 0 -1.565278 -0.045384 -1.476265 14 6 0 -1.090015 1.191824 0.162754 15 1 0 -1.131308 1.285583 1.232052 16 1 0 -1.303939 2.096834 -0.374599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367528 3.7647146 2.3842468 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 228.9155665110 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=4687468. SCF Done: E(RHF) = -231.602756568 A.U. after 10 cycles Convg = 0.4230D-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 -0.000073932 0.000065445 -0.000209663 2 1 -0.000111519 0.000195558 0.000014783 3 1 0.000110714 -0.000016243 -0.000167243 4 6 -0.000170292 -0.000320619 0.000250262 5 1 0.000056985 -0.000105591 -0.000009178 6 6 -0.000289507 0.000165105 -0.000146333 7 1 -0.000061678 -0.000139339 0.000073897 8 1 0.000218874 -0.000013314 -0.000091358 9 6 0.000308657 0.000346937 0.000072249 10 1 -0.000207927 -0.000006653 0.000087970 11 1 0.000036083 0.000136481 -0.000125292 12 6 0.000293172 -0.000242663 0.000167639 13 1 -0.000091562 -0.000123892 0.000021950 14 6 0.000013354 0.000195961 -0.000105926 15 1 -0.000172672 -0.000013864 0.000142722 16 1 0.000141250 -0.000123310 0.000023521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346937 RMS 0.000158912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000287590 RMS 0.000103557 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17418 0.00514 0.01359 0.01666 0.02122 Eigenvalues --- 0.02429 0.03274 0.04095 0.05265 0.06022 Eigenvalues --- 0.06296 0.06478 0.06581 0.06954 0.07431 Eigenvalues --- 0.07873 0.08073 0.08274 0.08380 0.08932 Eigenvalues --- 0.09721 0.10837 0.14331 0.14957 0.15274 Eigenvalues --- 0.15924 0.19268 0.25158 0.34348 0.34357 Eigenvalues --- 0.34432 0.34438 0.34454 0.34486 0.34541 Eigenvalues --- 0.34600 0.34626 0.35825 0.38529 0.40012 Eigenvalues --- 0.41978 0.505951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 R6 1 0.59153 -0.57597 -0.18802 -0.17747 0.14769 R12 D33 D16 D20 A25 1 0.14697 0.11610 0.11406 -0.11070 -0.10525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00226 0.00143 -0.00008 -0.17418 2 R2 -0.00291 0.00361 0.00039 0.00514 3 R3 0.02325 -0.18802 0.00001 0.01359 4 R4 -0.51762 0.59153 -0.00008 0.01666 5 R5 -0.00421 -0.01205 0.00002 0.02122 6 R6 -0.05498 0.14769 -0.00003 0.02429 7 R7 -0.00831 0.00411 0.00002 0.03274 8 R8 -0.00745 0.00678 0.00000 0.04095 9 R9 0.34326 -0.57597 0.00000 0.05265 10 R10 -0.00756 0.00574 -0.00004 0.06022 11 R11 -0.00818 0.00265 -0.00001 0.06296 12 R12 -0.04541 0.14697 0.00000 0.06478 13 R13 -0.00420 -0.01384 0.00001 0.06581 14 R14 0.03637 -0.17747 -0.00002 0.06954 15 R15 -0.00279 0.00171 0.00002 0.07431 16 R16 -0.00239 -0.00130 -0.00006 0.07873 17 A1 -0.01582 0.00284 -0.00006 0.08073 18 A2 -0.04134 0.03110 -0.00008 0.08274 19 A3 0.02407 0.04732 -0.00012 0.08380 20 A4 -0.00149 0.01846 -0.00006 0.08932 21 A5 -0.05291 -0.05221 0.00000 0.09721 22 A6 0.13721 -0.09745 0.00004 0.10837 23 A7 -0.01422 -0.00226 0.00047 0.14331 24 A8 0.00064 0.01960 0.00003 0.14957 25 A9 -0.00418 -0.00786 -0.00035 0.15274 26 A10 0.02376 -0.05574 -0.00007 0.15924 27 A11 0.02314 -0.02869 0.00004 0.19268 28 A12 -0.03401 0.10169 0.00052 0.25158 29 A13 0.01474 -0.01046 0.00000 0.34348 30 A14 -0.03523 0.02223 0.00000 0.34357 31 A15 -0.05160 0.06164 0.00000 0.34432 32 A16 -0.00679 0.07996 0.00001 0.34438 33 A17 -0.05246 0.01179 -0.00002 0.34454 34 A18 0.02814 0.09498 0.00000 0.34486 35 A19 -0.11246 -0.00983 0.00000 0.34541 36 A20 0.05414 -0.03406 0.00001 0.34600 37 A21 0.06818 -0.05064 0.00000 0.34626 38 A22 -0.00460 -0.01654 -0.00029 0.35825 39 A23 -0.03364 0.02498 0.00009 0.38529 40 A24 -0.01313 -0.00231 -0.00001 0.40012 41 A25 0.18105 -0.10525 0.00014 0.41978 42 A26 -0.03395 -0.04542 -0.00013 0.50595 43 A27 -0.01794 0.04032 0.000001000.00000 44 A28 0.04112 0.01322 0.000001000.00000 45 A29 0.01062 0.03851 0.000001000.00000 46 A30 -0.12708 0.00535 0.000001000.00000 47 D1 -0.09137 0.09002 0.000001000.00000 48 D2 -0.03717 0.06351 0.000001000.00000 49 D3 0.03393 -0.01869 0.000001000.00000 50 D4 0.08813 -0.04519 0.000001000.00000 51 D5 0.01579 0.09498 0.000001000.00000 52 D6 0.07000 0.06847 0.000001000.00000 53 D7 0.02830 0.00462 0.000001000.00000 54 D8 0.09131 -0.01229 0.000001000.00000 55 D9 -0.04918 -0.01249 0.000001000.00000 56 D10 0.00314 0.00167 0.000001000.00000 57 D11 0.06615 -0.01524 0.000001000.00000 58 D12 -0.07435 -0.01544 0.000001000.00000 59 D13 0.00983 -0.01102 0.000001000.00000 60 D14 0.07283 -0.02793 0.000001000.00000 61 D15 -0.06766 -0.02813 0.000001000.00000 62 D16 -0.21293 0.11406 0.000001000.00000 63 D17 -0.08247 -0.08305 0.000001000.00000 64 D18 -0.15661 0.04177 0.000001000.00000 65 D19 -0.15668 0.08642 0.000001000.00000 66 D20 -0.02622 -0.11070 0.000001000.00000 67 D21 -0.10036 0.01412 0.000001000.00000 68 D22 -0.06220 -0.00938 0.000001000.00000 69 D23 0.06125 -0.01884 0.000001000.00000 70 D24 -0.00294 -0.00532 0.000001000.00000 71 D25 -0.05973 0.00167 0.000001000.00000 72 D26 0.06372 -0.00778 0.000001000.00000 73 D27 -0.00047 0.00574 0.000001000.00000 74 D28 -0.05873 -0.00449 0.000001000.00000 75 D29 0.06473 -0.01394 0.000001000.00000 76 D30 0.00054 -0.00042 0.000001000.00000 77 D31 0.07619 -0.02396 0.000001000.00000 78 D32 0.23308 -0.04149 0.000001000.00000 79 D33 0.10274 0.11610 0.000001000.00000 80 D34 0.25963 0.09857 0.000001000.00000 81 D35 0.08958 -0.08162 0.000001000.00000 82 D36 0.24647 -0.09915 0.000001000.00000 83 D37 -0.15615 -0.05033 0.000001000.00000 84 D38 -0.23800 0.06248 0.000001000.00000 85 D39 -0.04635 -0.05546 0.000001000.00000 86 D40 -0.00102 -0.06495 0.000001000.00000 87 D41 -0.08287 0.04785 0.000001000.00000 88 D42 0.10878 -0.07009 0.000001000.00000 RFO step: Lambda0=3.349017623D-08 Lambda=-3.44416306D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00919314 RMS(Int)= 0.00003808 Iteration 2 RMS(Cart)= 0.00004601 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02935 0.00000 0.00000 0.00030 0.00030 2.02965 R2 2.03034 -0.00001 0.00000 0.00009 0.00009 2.03043 R3 2.61025 0.00000 0.00000 0.00215 0.00215 2.61241 R4 4.03798 0.00015 0.00000 -0.00689 -0.00689 4.03109 R5 2.03420 -0.00010 0.00000 0.00043 0.00043 2.03463 R6 2.61138 -0.00006 0.00000 0.00090 0.00090 2.61228 R7 2.02962 0.00000 0.00000 0.00010 0.00010 2.02972 R8 2.02991 0.00001 0.00000 0.00017 0.00017 2.03008 R9 4.04019 0.00029 0.00000 -0.00255 -0.00255 4.03764 R10 2.03030 0.00000 0.00000 -0.00003 -0.00003 2.03027 R11 2.02935 0.00000 0.00000 0.00012 0.00012 2.02947 R12 2.60999 -0.00013 0.00000 0.00118 0.00119 2.61117 R13 2.03424 -0.00012 0.00000 0.00036 0.00036 2.03460 R14 2.61192 -0.00001 0.00000 0.00100 0.00100 2.61291 R15 2.02993 0.00000 0.00000 0.00025 0.00025 2.03019 R16 2.02964 0.00000 0.00000 0.00017 0.00017 2.02981 A1 2.00167 0.00001 0.00000 -0.00240 -0.00242 1.99925 A2 2.09184 -0.00006 0.00000 -0.00297 -0.00298 2.08886 A3 1.75916 0.00012 0.00000 0.00512 0.00515 1.76430 A4 2.07073 0.00004 0.00000 0.00062 0.00061 2.07134 A5 1.60175 -0.00013 0.00000 0.00121 0.00121 1.60296 A6 1.80247 0.00001 0.00000 0.00297 0.00293 1.80541 A7 2.05109 -0.00017 0.00000 0.00061 0.00061 2.05170 A8 2.12135 0.00027 0.00000 0.00045 0.00043 2.12177 A9 2.05068 -0.00011 0.00000 0.00114 0.00114 2.05182 A10 2.08536 -0.00002 0.00000 0.00003 0.00004 2.08540 A11 2.07656 0.00002 0.00000 0.00024 0.00025 2.07681 A12 1.80571 0.00000 0.00000 0.00060 0.00057 1.80628 A13 2.00092 0.00002 0.00000 -0.00035 -0.00035 2.00056 A14 1.76695 0.00010 0.00000 -0.00028 -0.00027 1.76668 A15 1.59359 -0.00013 0.00000 -0.00023 -0.00022 1.59337 A16 1.60167 -0.00019 0.00000 -0.00239 -0.00239 1.59928 A17 1.75898 0.00012 0.00000 0.00184 0.00185 1.76084 A18 1.80234 0.00000 0.00000 0.00204 0.00201 1.80436 A19 2.00178 0.00001 0.00000 -0.00084 -0.00084 2.00093 A20 2.07130 0.00006 0.00000 0.00125 0.00125 2.07255 A21 2.09139 -0.00004 0.00000 -0.00123 -0.00123 2.09017 A22 2.05091 -0.00016 0.00000 0.00140 0.00140 2.05231 A23 2.12194 0.00027 0.00000 -0.00104 -0.00106 2.12088 A24 2.05065 -0.00013 0.00000 0.00060 0.00060 2.05125 A25 1.80635 0.00003 0.00000 0.00133 0.00130 1.80765 A26 1.59326 -0.00009 0.00000 0.00533 0.00535 1.59860 A27 1.76785 0.00007 0.00000 0.00229 0.00231 1.77016 A28 2.07662 0.00000 0.00000 -0.00232 -0.00234 2.07428 A29 2.08485 -0.00002 0.00000 0.00059 0.00058 2.08543 A30 2.00075 0.00002 0.00000 -0.00295 -0.00297 1.99778 D1 -0.31737 0.00002 0.00000 0.01025 0.01026 -0.30712 D2 -3.08433 0.00009 0.00000 0.00341 0.00343 -3.08090 D3 -2.92781 0.00001 0.00000 0.02072 0.02071 -2.90711 D4 0.58841 0.00008 0.00000 0.01388 0.01388 0.60229 D5 1.61872 0.00015 0.00000 0.01732 0.01732 1.63604 D6 -1.14824 0.00022 0.00000 0.01049 0.01049 -1.13774 D7 2.20687 -0.00010 0.00000 -0.01475 -0.01475 2.19212 D8 -1.97753 -0.00012 0.00000 -0.01540 -0.01540 -1.99292 D9 0.03737 -0.00012 0.00000 -0.01692 -0.01691 0.02046 D10 -2.05960 -0.00010 0.00000 -0.01630 -0.01630 -2.07590 D11 0.03919 -0.00012 0.00000 -0.01694 -0.01694 0.02225 D12 2.05409 -0.00012 0.00000 -0.01846 -0.01846 2.03563 D13 0.03487 -0.00009 0.00000 -0.01479 -0.01479 0.02008 D14 2.13366 -0.00012 0.00000 -0.01544 -0.01544 2.11823 D15 -2.13462 -0.00011 0.00000 -0.01695 -0.01695 -2.15158 D16 3.06063 -0.00002 0.00000 0.00196 0.00195 3.06257 D17 -0.61518 0.00003 0.00000 0.00170 0.00170 -0.61348 D18 1.11563 -0.00013 0.00000 0.00187 0.00186 1.11749 D19 0.29358 0.00006 0.00000 -0.00477 -0.00477 0.28881 D20 2.90096 0.00011 0.00000 -0.00503 -0.00502 2.89594 D21 -1.65141 -0.00005 0.00000 -0.00486 -0.00486 -1.65627 D22 -2.06135 -0.00010 0.00000 -0.01327 -0.01327 -2.07462 D23 2.20505 -0.00008 0.00000 -0.01210 -0.01210 2.19295 D24 0.03367 -0.00009 0.00000 -0.01232 -0.01232 0.02135 D25 2.05241 -0.00011 0.00000 -0.01343 -0.01343 2.03898 D26 0.03562 -0.00010 0.00000 -0.01226 -0.01226 0.02337 D27 -2.13575 -0.00011 0.00000 -0.01248 -0.01248 -2.14823 D28 0.03738 -0.00012 0.00000 -0.01299 -0.01299 0.02439 D29 -1.97941 -0.00010 0.00000 -0.01181 -0.01181 -1.99122 D30 2.13239 -0.00011 0.00000 -0.01203 -0.01203 2.12036 D31 1.62152 0.00012 0.00000 0.01135 0.01135 1.63287 D32 -1.14659 0.00021 0.00000 0.00834 0.00835 -1.13824 D33 -2.92500 -0.00008 0.00000 0.01013 0.01013 -2.91487 D34 0.59008 0.00000 0.00000 0.00712 0.00713 0.59720 D35 -0.31406 -0.00001 0.00000 0.00820 0.00820 -0.30585 D36 -3.08217 0.00007 0.00000 0.00519 0.00520 -3.07696 D37 1.11439 -0.00010 0.00000 0.00481 0.00480 1.11920 D38 -0.61643 0.00000 0.00000 -0.00156 -0.00156 -0.61798 D39 3.06071 0.00000 0.00000 0.00888 0.00887 3.06959 D40 -1.65377 -0.00001 0.00000 0.00164 0.00164 -1.65213 D41 2.89860 0.00009 0.00000 -0.00473 -0.00472 2.89388 D42 0.29255 0.00009 0.00000 0.00571 0.00571 0.29826 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.030849 0.001800 NO RMS Displacement 0.009188 0.001200 NO Predicted change in Energy=-1.727828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310121 -0.819134 -2.648220 2 1 0 0.459503 -0.644206 -3.697342 3 1 0 0.564616 -1.810144 -2.320218 4 6 0 -0.681461 -0.131287 -1.973881 5 1 0 -1.077214 0.755344 -2.439181 6 6 0 -0.861613 -0.272978 -0.610656 7 1 0 -1.593699 0.331613 -0.108488 8 1 0 -0.687483 -1.232173 -0.159342 9 6 0 0.951856 0.498576 0.214695 10 1 0 1.185476 -0.448178 0.665644 11 1 0 0.567759 1.235843 0.894605 12 6 0 1.665418 0.898358 -0.898994 13 1 0 1.572941 1.925518 -1.208178 14 6 0 2.111408 -0.013849 -1.837511 15 1 0 2.431371 -0.984319 -1.505858 16 1 0 2.604958 0.338292 -2.724167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074045 0.000000 3 H 1.074455 1.807465 0.000000 4 C 1.382426 2.129601 2.119250 0.000000 5 H 2.108881 2.429652 3.048194 1.076680 0.000000 6 C 2.413072 3.377986 2.705478 1.382358 2.108895 7 H 3.376239 4.248263 3.759947 2.127475 2.424549 8 H 2.712992 3.765465 2.563433 2.122390 3.049554 9 C 3.216281 4.105167 3.450496 2.802555 3.350539 10 H 3.447542 4.427314 3.340028 3.248533 4.025937 11 H 4.103768 4.963092 4.428672 3.414353 3.748460 12 C 2.801143 3.415332 3.250789 2.779099 3.148756 13 H 3.346871 3.746887 4.025981 3.146279 3.147697 14 C 2.133159 2.566147 2.419142 2.798662 3.334813 15 H 2.414949 2.967582 2.197714 3.261354 4.025878 16 H 2.571318 2.552518 2.990309 3.403525 3.716657 6 7 8 9 10 6 C 0.000000 7 H 1.074083 0.000000 8 H 1.074272 1.808104 0.000000 9 C 2.136625 2.571415 2.413054 0.000000 10 H 2.418720 2.988506 2.191626 1.074372 0.000000 11 H 2.566214 2.548672 2.962691 1.073951 1.808293 12 C 2.800188 3.401168 3.259201 1.381774 2.119338 13 H 3.334286 3.711800 4.022510 2.108667 3.048896 14 C 3.226636 4.103254 3.483441 2.412196 2.704030 15 H 3.485848 4.459317 3.406140 2.710764 2.560297 16 H 4.105812 4.946771 4.459244 3.375699 3.758229 11 12 13 14 15 11 H 0.000000 12 C 2.129729 0.000000 13 H 2.430584 1.076663 0.000000 14 C 3.377728 1.382695 2.108827 0.000000 15 H 3.763561 2.121189 3.048387 1.074329 0.000000 16 H 4.248681 2.127832 2.425400 1.074129 1.806574 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 1.051836 1.215874 0.188083 2 1 0 1.254630 2.141378 -0.317772 3 1 0 1.076054 1.278638 1.260430 4 6 0 1.389552 0.018243 -0.414187 5 1 0 1.575444 0.029048 -1.474643 6 6 0 1.082727 -1.196925 0.169029 7 1 0 1.294911 -2.106470 -0.361403 8 1 0 1.117313 -1.284374 1.239177 9 6 0 -1.053733 -1.215390 0.188163 10 1 0 -1.074197 -1.277179 1.260562 11 1 0 -1.253144 -2.141536 -0.317662 12 6 0 -1.389305 -0.018398 -0.415079 13 1 0 -1.571724 -0.028669 -1.476126 14 6 0 -1.081147 1.196572 0.168644 15 1 0 -1.121549 1.282587 1.238762 16 1 0 -1.297316 2.106711 -0.359248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344993 3.7649401 2.3829824 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 228.8665200083 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=4687468. SCF Done: E(RHF) = -231.602771506 A.U. after 11 cycles Convg = 0.5468D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165888 0.000135401 -0.000117401 2 1 -0.000046143 0.000207373 0.000046613 3 1 0.000298467 0.000143815 0.000151769 4 6 -0.000544829 -0.000788223 0.000755450 5 1 0.000564749 0.000043133 0.000326308 6 6 -0.000649788 0.000135452 -0.001268157 7 1 -0.000052515 -0.000136492 0.000030435 8 1 0.000307144 0.000069472 -0.000176535 9 6 0.001075063 0.000883196 -0.000316821 10 1 -0.000193162 -0.000034696 -0.000109350 11 1 0.000059007 0.000126363 -0.000106626 12 6 0.000054433 -0.000391050 0.000913773 13 1 -0.000379036 -0.000345216 -0.000000472 14 6 0.000275546 0.000062286 -0.000150965 15 1 -0.000449879 -0.000141711 0.000094980 16 1 -0.000153168 0.000030896 -0.000073003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268157 RMS 0.000410597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001139858 RMS 0.000227720 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17388 0.00415 0.01380 0.01566 0.02066 Eigenvalues --- 0.02307 0.03233 0.04097 0.05267 0.06026 Eigenvalues --- 0.06290 0.06480 0.06634 0.06983 0.07389 Eigenvalues --- 0.07794 0.08032 0.08237 0.08347 0.08918 Eigenvalues --- 0.09735 0.10844 0.13250 0.14982 0.15082 Eigenvalues --- 0.15942 0.19274 0.24581 0.34348 0.34357 Eigenvalues --- 0.34432 0.34438 0.34454 0.34487 0.34541 Eigenvalues --- 0.34600 0.34629 0.35645 0.38518 0.40016 Eigenvalues --- 0.41890 0.505511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.59233 -0.57701 0.18707 0.17641 -0.15019 R12 D16 A25 D19 D34 1 -0.14876 -0.11145 0.10510 -0.10467 -0.10239 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00219 -0.00138 0.00085 -0.17388 2 R2 -0.00287 -0.00362 -0.00017 0.00415 3 R3 0.02345 0.18707 -0.00011 0.01380 4 R4 -0.51710 -0.57701 0.00039 0.01566 5 R5 -0.00412 0.01218 0.00011 0.02066 6 R6 -0.05454 -0.15019 0.00011 0.02307 7 R7 -0.00825 -0.00421 0.00009 0.03233 8 R8 -0.00738 -0.00734 -0.00002 0.04097 9 R9 0.34255 0.59233 0.00000 0.05267 10 R10 -0.00752 -0.00637 0.00004 0.06026 11 R11 -0.00812 -0.00278 -0.00001 0.06290 12 R12 -0.04511 -0.14876 0.00009 0.06480 13 R13 -0.00412 0.01392 -0.00029 0.06634 14 R14 0.03647 0.17641 0.00021 0.06983 15 R15 -0.00273 -0.00162 -0.00034 0.07389 16 R16 -0.00234 0.00128 -0.00007 0.07794 17 A1 -0.01625 -0.00419 -0.00007 0.08032 18 A2 -0.04213 -0.03270 0.00005 0.08237 19 A3 0.02498 -0.04239 0.00000 0.08347 20 A4 -0.00190 -0.01690 -0.00006 0.08918 21 A5 -0.05220 0.04696 -0.00007 0.09735 22 A6 0.13666 0.09826 0.00005 0.10844 23 A7 -0.01376 0.00414 0.00050 0.13250 24 A8 0.00030 -0.01651 -0.00008 0.14982 25 A9 -0.00358 0.00979 -0.00019 0.15082 26 A10 0.02380 0.05634 -0.00003 0.15942 27 A11 0.02307 0.03043 0.00008 0.19274 28 A12 -0.03417 -0.10186 0.00066 0.24581 29 A13 0.01463 0.01103 0.00002 0.34348 30 A14 -0.03510 -0.02131 0.00004 0.34357 31 A15 -0.05126 -0.06824 -0.00005 0.34432 32 A16 -0.00668 -0.08839 -0.00006 0.34438 33 A17 -0.05201 -0.01034 0.00000 0.34454 34 A18 0.02826 -0.09429 0.00002 0.34487 35 A19 -0.11311 0.01009 -0.00002 0.34541 36 A20 0.05459 0.03686 -0.00001 0.34600 37 A21 0.06794 0.05095 -0.00012 0.34629 38 A22 -0.00456 0.01795 -0.00056 0.35645 39 A23 -0.03317 -0.02211 0.00001 0.38518 40 A24 -0.01310 0.00389 -0.00033 0.40016 41 A25 0.18108 0.10510 0.00082 0.41890 42 A26 -0.03309 0.04296 -0.00122 0.50551 43 A27 -0.01816 -0.03634 0.000001000.00000 44 A28 0.04050 -0.01377 0.000001000.00000 45 A29 0.01023 -0.03755 0.000001000.00000 46 A30 -0.12785 -0.00772 0.000001000.00000 47 D1 -0.08955 -0.06755 0.000001000.00000 48 D2 -0.03662 -0.06191 0.000001000.00000 49 D3 0.03653 0.04189 0.000001000.00000 50 D4 0.08945 0.04753 0.000001000.00000 51 D5 0.01778 -0.06678 0.000001000.00000 52 D6 0.07071 -0.06113 0.000001000.00000 53 D7 0.02598 -0.01417 0.000001000.00000 54 D8 0.08973 0.00231 0.000001000.00000 55 D9 -0.05184 -0.00005 0.000001000.00000 56 D10 0.00038 -0.01303 0.000001000.00000 57 D11 0.06413 0.00346 0.000001000.00000 58 D12 -0.07744 0.00110 0.000001000.00000 59 D13 0.00700 0.00045 0.000001000.00000 60 D14 0.07076 0.01694 0.000001000.00000 61 D15 -0.07081 0.01457 0.000001000.00000 62 D16 -0.21179 -0.11145 0.000001000.00000 63 D17 -0.08167 0.09177 0.000001000.00000 64 D18 -0.15554 -0.04048 0.000001000.00000 65 D19 -0.15682 -0.10467 0.000001000.00000 66 D20 -0.02670 0.09856 0.000001000.00000 67 D21 -0.10057 -0.03369 0.000001000.00000 68 D22 -0.06430 0.00190 0.000001000.00000 69 D23 0.05964 0.01286 0.000001000.00000 70 D24 -0.00454 -0.00156 0.000001000.00000 71 D25 -0.06185 -0.01013 0.000001000.00000 72 D26 0.06210 0.00083 0.000001000.00000 73 D27 -0.00208 -0.01359 0.000001000.00000 74 D28 -0.06086 -0.00318 0.000001000.00000 75 D29 0.06309 0.00778 0.000001000.00000 76 D30 -0.00110 -0.00664 0.000001000.00000 77 D31 0.07721 0.04687 0.000001000.00000 78 D32 0.23378 0.04653 0.000001000.00000 79 D33 0.10426 -0.10204 0.000001000.00000 80 D34 0.26083 -0.10239 0.000001000.00000 81 D35 0.08983 0.10196 0.000001000.00000 82 D36 0.24640 0.10162 0.000001000.00000 83 D37 -0.15536 0.05381 0.000001000.00000 84 D38 -0.23811 -0.05565 0.000001000.00000 85 D39 -0.04536 0.06436 0.000001000.00000 86 D40 -0.00061 0.05061 0.000001000.00000 87 D41 -0.08337 -0.05885 0.000001000.00000 88 D42 0.10939 0.06116 0.000001000.00000 RFO step: Lambda0=4.148960979D-06 Lambda=-3.27076247D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571152 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 -0.00002 0.00000 -0.00012 -0.00012 2.02953 R2 2.03043 -0.00002 0.00000 -0.00029 -0.00029 2.03014 R3 2.61241 -0.00030 0.00000 -0.00212 -0.00212 2.61028 R4 4.03109 -0.00029 0.00000 0.01121 0.01120 4.04229 R5 2.03463 -0.00031 0.00000 -0.00064 -0.00064 2.03399 R6 2.61228 -0.00114 0.00000 -0.00132 -0.00132 2.61096 R7 2.02972 -0.00003 0.00000 -0.00015 -0.00015 2.02957 R8 2.03008 -0.00009 0.00000 -0.00033 -0.00033 2.02975 R9 4.03764 0.00070 0.00000 0.00591 0.00591 4.04355 R10 2.03027 -0.00006 0.00000 -0.00032 -0.00032 2.02995 R11 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R12 2.61117 -0.00108 0.00000 -0.00066 -0.00066 2.61051 R13 2.03460 -0.00030 0.00000 -0.00059 -0.00059 2.03400 R14 2.61291 -0.00005 0.00000 -0.00195 -0.00194 2.61097 R15 2.03019 0.00002 0.00000 -0.00010 -0.00010 2.03009 R16 2.02981 0.00000 0.00000 -0.00014 -0.00014 2.02967 A1 1.99925 0.00010 0.00000 0.00175 0.00173 2.00098 A2 2.08886 -0.00005 0.00000 0.00047 0.00046 2.08932 A3 1.76430 -0.00003 0.00000 -0.00135 -0.00134 1.76296 A4 2.07134 0.00006 0.00000 0.00214 0.00213 2.07347 A5 1.60296 -0.00025 0.00000 -0.00530 -0.00529 1.59767 A6 1.80541 0.00006 0.00000 -0.00174 -0.00175 1.80365 A7 2.05170 -0.00016 0.00000 0.00014 0.00014 2.05184 A8 2.12177 0.00029 0.00000 0.00100 0.00100 2.12277 A9 2.05182 -0.00019 0.00000 -0.00065 -0.00065 2.05117 A10 2.08540 0.00003 0.00000 0.00190 0.00190 2.08730 A11 2.07681 -0.00006 0.00000 -0.00147 -0.00147 2.07533 A12 1.80628 -0.00002 0.00000 -0.00169 -0.00170 1.80458 A13 2.00056 0.00006 0.00000 0.00100 0.00100 2.00156 A14 1.76668 0.00006 0.00000 -0.00133 -0.00133 1.76536 A15 1.59337 -0.00011 0.00000 0.00018 0.00018 1.59355 A16 1.59928 -0.00016 0.00000 -0.00176 -0.00175 1.59753 A17 1.76084 0.00016 0.00000 0.00048 0.00049 1.76133 A18 1.80436 -0.00010 0.00000 -0.00110 -0.00111 1.80325 A19 2.00093 0.00006 0.00000 0.00066 0.00066 2.00160 A20 2.07255 0.00001 0.00000 0.00014 0.00013 2.07268 A21 2.09017 -0.00001 0.00000 0.00040 0.00041 2.09057 A22 2.05231 -0.00024 0.00000 -0.00053 -0.00053 2.05178 A23 2.12088 0.00027 0.00000 0.00109 0.00108 2.12197 A24 2.05125 -0.00007 0.00000 0.00048 0.00048 2.05173 A25 1.80765 0.00004 0.00000 -0.00294 -0.00295 1.80470 A26 1.59860 -0.00022 0.00000 -0.00323 -0.00323 1.59538 A27 1.77016 -0.00010 0.00000 -0.00355 -0.00354 1.76662 A28 2.07428 0.00003 0.00000 0.00084 0.00082 2.07510 A29 2.08543 -0.00001 0.00000 0.00249 0.00247 2.08790 A30 1.99778 0.00014 0.00000 0.00174 0.00172 1.99950 D1 -0.30712 -0.00007 0.00000 0.00497 0.00497 -0.30215 D2 -3.08090 0.00015 0.00000 0.00362 0.00363 -3.07727 D3 -2.90711 -0.00032 0.00000 -0.00433 -0.00434 -2.91144 D4 0.60229 -0.00009 0.00000 -0.00567 -0.00568 0.59662 D5 1.63604 -0.00008 0.00000 0.00228 0.00228 1.63833 D6 -1.13774 0.00014 0.00000 0.00094 0.00094 -1.13680 D7 2.19212 -0.00008 0.00000 -0.00945 -0.00945 2.18267 D8 -1.99292 -0.00012 0.00000 -0.01004 -0.01004 -2.00296 D9 0.02046 -0.00004 0.00000 -0.00947 -0.00947 0.01099 D10 -2.07590 -0.00005 0.00000 -0.00906 -0.00906 -2.08495 D11 0.02225 -0.00008 0.00000 -0.00964 -0.00965 0.01260 D12 2.03563 0.00000 0.00000 -0.00907 -0.00908 2.02655 D13 0.02008 -0.00005 0.00000 -0.00869 -0.00869 0.01139 D14 2.11823 -0.00008 0.00000 -0.00928 -0.00928 2.10895 D15 -2.15158 0.00000 0.00000 -0.00871 -0.00871 -2.16029 D16 3.06257 -0.00004 0.00000 0.00586 0.00585 3.06843 D17 -0.61348 0.00004 0.00000 0.00908 0.00908 -0.60440 D18 1.11749 -0.00012 0.00000 0.00779 0.00779 1.12528 D19 0.28881 0.00017 0.00000 0.00436 0.00436 0.29317 D20 2.89594 0.00026 0.00000 0.00758 0.00758 2.90352 D21 -1.65627 0.00010 0.00000 0.00629 0.00629 -1.64998 D22 -2.07462 0.00001 0.00000 -0.00814 -0.00814 -2.08276 D23 2.19295 -0.00003 0.00000 -0.00848 -0.00848 2.18447 D24 0.02135 -0.00004 0.00000 -0.00869 -0.00869 0.01266 D25 2.03898 -0.00004 0.00000 -0.00899 -0.00899 2.02999 D26 0.02337 -0.00008 0.00000 -0.00933 -0.00933 0.01404 D27 -2.14823 -0.00009 0.00000 -0.00954 -0.00954 -2.15778 D28 0.02439 -0.00008 0.00000 -0.00990 -0.00990 0.01449 D29 -1.99122 -0.00013 0.00000 -0.01024 -0.01024 -2.00147 D30 2.12036 -0.00014 0.00000 -0.01046 -0.01046 2.10991 D31 1.63287 0.00005 0.00000 0.00357 0.00357 1.63644 D32 -1.13824 0.00022 0.00000 0.00035 0.00035 -1.13788 D33 -2.91487 -0.00020 0.00000 0.00088 0.00087 -2.91400 D34 0.59720 -0.00004 0.00000 -0.00235 -0.00235 0.59486 D35 -0.30585 -0.00006 0.00000 0.00355 0.00355 -0.30230 D36 -3.07696 0.00010 0.00000 0.00033 0.00033 -3.07663 D37 1.11920 -0.00008 0.00000 0.00743 0.00743 1.12662 D38 -0.61798 0.00015 0.00000 0.01275 0.01276 -0.60523 D39 3.06959 -0.00019 0.00000 0.00214 0.00213 3.07171 D40 -1.65213 0.00012 0.00000 0.00441 0.00441 -1.64772 D41 2.89388 0.00035 0.00000 0.00974 0.00974 2.90362 D42 0.29826 0.00001 0.00000 -0.00088 -0.00089 0.29737 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.017537 0.001800 NO RMS Displacement 0.005715 0.001200 NO Predicted change in Energy=-1.432826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306581 -0.817123 -2.651350 2 1 0 0.457353 -0.635647 -3.699093 3 1 0 0.564590 -1.808139 -2.326623 4 6 0 -0.681670 -0.130725 -1.972960 5 1 0 -1.077022 0.757915 -2.433967 6 6 0 -0.861055 -0.277240 -0.610853 7 1 0 -1.594588 0.322333 -0.104960 8 1 0 -0.680347 -1.236929 -0.163609 9 6 0 0.952110 0.503400 0.214724 10 1 0 1.185561 -0.441281 0.669687 11 1 0 0.565865 1.243356 0.890467 12 6 0 1.665402 0.898295 -0.900446 13 1 0 1.573289 1.924149 -1.212962 14 6 0 2.113850 -0.016415 -1.833827 15 1 0 2.424849 -0.988912 -1.499760 16 1 0 2.609188 0.330241 -2.721560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073980 0.000000 3 H 1.074303 1.808289 0.000000 4 C 1.381302 2.128816 2.119424 0.000000 5 H 2.107690 2.428347 3.048121 1.076342 0.000000 6 C 2.412151 3.376964 2.705547 1.381658 2.107589 7 H 3.375930 4.248057 3.759887 2.127934 2.425259 8 H 2.709080 3.762386 2.560230 2.120717 3.048160 9 C 3.221004 4.106115 3.457142 2.803090 3.346299 10 H 3.455886 4.433318 3.351385 3.250627 4.023682 11 H 4.105760 4.960493 4.434106 3.412280 3.739865 12 C 2.802627 3.412446 3.251239 2.778114 3.145199 13 H 3.344859 3.738813 4.023393 3.144034 3.142468 14 C 2.139088 2.570340 2.419366 2.801314 3.337876 15 H 2.417174 2.972020 2.194402 3.257432 4.023337 16 H 2.573592 2.553215 2.984799 3.406265 3.722063 6 7 8 9 10 6 C 0.000000 7 H 1.074005 0.000000 8 H 1.074098 1.808473 0.000000 9 C 2.139754 2.573063 2.415946 0.000000 10 H 2.419779 2.985366 2.192955 1.074203 0.000000 11 H 2.569489 2.550826 2.969164 1.073941 1.808526 12 C 2.801559 3.404712 3.256478 1.381424 2.118968 13 H 3.336867 3.718727 4.021496 2.107766 3.047943 14 C 3.227035 4.105636 3.476610 2.411723 2.703666 15 H 3.477614 4.452045 3.389551 2.708396 2.557779 16 H 4.106909 4.951605 4.451986 3.376041 3.757993 11 12 13 14 15 11 H 0.000000 12 C 2.129652 0.000000 13 H 2.429567 1.076349 0.000000 14 C 3.377138 1.381666 2.107954 0.000000 15 H 3.761918 2.120728 3.048496 1.074277 0.000000 16 H 4.249199 2.128350 2.426828 1.074058 1.807468 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 1.060839 1.211615 0.184107 2 1 0 1.263721 2.134134 -0.327002 3 1 0 1.083697 1.278899 1.256058 4 6 0 1.389175 0.010818 -0.414455 5 1 0 1.572315 0.016696 -1.475085 6 6 0 1.078376 -1.200447 0.173101 7 1 0 1.288001 -2.113782 -0.351650 8 1 0 1.108791 -1.281178 1.243728 9 6 0 -1.061321 -1.211462 0.184223 10 1 0 -1.084124 -1.276943 1.256186 11 1 0 -1.262608 -2.134843 -0.325876 12 6 0 -1.388854 -0.010820 -0.415370 13 1 0 -1.569970 -0.017124 -1.476352 14 6 0 -1.078189 1.200175 0.172830 15 1 0 -1.110669 1.280667 1.243594 16 1 0 -1.289311 2.114202 -0.350220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363088 3.7594549 2.3813988 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 228.8492671046 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=4687468. SCF Done: E(RHF) = -231.602791100 A.U. after 11 cycles Convg = 0.4804D-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 0.000144610 0.000090602 -0.000272459 2 1 -0.000069605 0.000078711 0.000031783 3 1 0.000104175 0.000053744 0.000055870 4 6 -0.000701444 -0.000616245 0.000201186 5 1 0.000362928 0.000161413 0.000100227 6 6 -0.000074968 0.000238127 -0.000254181 7 1 -0.000036744 -0.000094636 -0.000009900 8 1 0.000119431 -0.000059246 -0.000000743 9 6 0.000077100 0.000326493 -0.000176054 10 1 -0.000122657 -0.000075874 0.000041536 11 1 0.000119967 0.000106715 -0.000100961 12 6 0.000552133 -0.000162199 0.000641810 13 1 -0.000292007 -0.000124165 -0.000124585 14 6 0.000156259 0.000021322 -0.000260146 15 1 -0.000234515 -0.000027973 0.000107361 16 1 -0.000104663 0.000083211 0.000019256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701444 RMS 0.000233045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000287286 RMS 0.000098028 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16997 0.00284 0.01356 0.01558 0.02031 Eigenvalues --- 0.02242 0.03195 0.04086 0.05259 0.06034 Eigenvalues --- 0.06298 0.06461 0.06596 0.06958 0.07298 Eigenvalues --- 0.07791 0.08045 0.08224 0.08344 0.08932 Eigenvalues --- 0.09721 0.10834 0.13185 0.14996 0.15095 Eigenvalues --- 0.15911 0.19263 0.24609 0.34349 0.34358 Eigenvalues --- 0.34432 0.34439 0.34454 0.34487 0.34542 Eigenvalues --- 0.34600 0.34633 0.35674 0.38521 0.40012 Eigenvalues --- 0.41887 0.507841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.58623 -0.58069 0.18802 0.17656 -0.14823 R12 D16 D20 D33 A25 1 -0.14661 -0.11052 0.10741 -0.10671 0.10393 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00224 -0.00151 0.00019 -0.16997 2 R2 -0.00294 -0.00356 -0.00018 0.00284 3 R3 0.02317 0.18802 -0.00008 0.01356 4 R4 -0.51730 -0.58069 0.00010 0.01558 5 R5 -0.00424 0.01330 0.00010 0.02031 6 R6 -0.05479 -0.14823 0.00014 0.02242 7 R7 -0.00832 -0.00435 0.00003 0.03195 8 R8 -0.00748 -0.00721 -0.00003 0.04086 9 R9 0.34383 0.58623 -0.00001 0.05259 10 R10 -0.00761 -0.00632 0.00007 0.06034 11 R11 -0.00817 -0.00296 0.00002 0.06298 12 R12 -0.04554 -0.14661 0.00001 0.06461 13 R13 -0.00424 0.01498 -0.00006 0.06596 14 R14 0.03626 0.17656 0.00011 0.06958 15 R15 -0.00278 -0.00170 -0.00016 0.07298 16 R16 -0.00239 0.00105 -0.00007 0.07791 17 A1 -0.01587 -0.00330 0.00000 0.08045 18 A2 -0.04158 -0.03144 0.00011 0.08224 19 A3 0.02455 -0.04501 -0.00005 0.08344 20 A4 -0.00131 -0.01639 0.00004 0.08932 21 A5 -0.05330 0.04685 -0.00009 0.09721 22 A6 0.13717 0.09753 0.00007 0.10834 23 A7 -0.01360 0.00558 0.00051 0.13185 24 A8 -0.00009 -0.02042 0.00006 0.14996 25 A9 -0.00332 0.01114 -0.00015 0.15095 26 A10 0.02408 0.05804 -0.00008 0.15911 27 A11 0.02266 0.03005 0.00007 0.19263 28 A12 -0.03407 -0.10321 0.00043 0.24609 29 A13 0.01473 0.01133 -0.00002 0.34349 30 A14 -0.03537 -0.02468 -0.00002 0.34358 31 A15 -0.05180 -0.06786 0.00001 0.34432 32 A16 -0.00742 -0.08772 0.00004 0.34439 33 A17 -0.05187 -0.01273 -0.00004 0.34454 34 A18 0.02795 -0.09472 -0.00001 0.34487 35 A19 -0.11249 0.01053 -0.00001 0.34542 36 A20 0.05457 0.03646 0.00001 0.34600 37 A21 0.06780 0.05154 0.00009 0.34633 38 A22 -0.00468 0.01935 -0.00014 0.35674 39 A23 -0.03234 -0.02485 0.00014 0.38521 40 A24 -0.01317 0.00415 -0.00012 0.40012 41 A25 0.18115 0.10393 0.00024 0.41887 42 A26 -0.03384 0.04327 -0.00021 0.50784 43 A27 -0.01832 -0.03977 0.000001000.00000 44 A28 0.04118 -0.01299 0.000001000.00000 45 A29 0.01074 -0.03642 0.000001000.00000 46 A30 -0.12712 -0.00624 0.000001000.00000 47 D1 -0.08916 -0.06979 0.000001000.00000 48 D2 -0.03613 -0.06095 0.000001000.00000 49 D3 0.03621 0.03623 0.000001000.00000 50 D4 0.08923 0.04506 0.000001000.00000 51 D5 0.01820 -0.07215 0.000001000.00000 52 D6 0.07123 -0.06332 0.000001000.00000 53 D7 0.02443 -0.01826 0.000001000.00000 54 D8 0.08776 -0.00188 0.000001000.00000 55 D9 -0.05280 -0.00311 0.000001000.00000 56 D10 -0.00101 -0.01646 0.000001000.00000 57 D11 0.06232 -0.00009 0.000001000.00000 58 D12 -0.07824 -0.00131 0.000001000.00000 59 D13 0.00530 -0.00351 0.000001000.00000 60 D14 0.06864 0.01287 0.000001000.00000 61 D15 -0.07193 0.01164 0.000001000.00000 62 D16 -0.21196 -0.11052 0.000001000.00000 63 D17 -0.08100 0.09747 0.000001000.00000 64 D18 -0.15547 -0.03497 0.000001000.00000 65 D19 -0.15689 -0.10058 0.000001000.00000 66 D20 -0.02594 0.10741 0.000001000.00000 67 D21 -0.10041 -0.02503 0.000001000.00000 68 D22 -0.06495 -0.00175 0.000001000.00000 69 D23 0.05841 0.00886 0.000001000.00000 70 D24 -0.00558 -0.00504 0.000001000.00000 71 D25 -0.06289 -0.01392 0.000001000.00000 72 D26 0.06048 -0.00331 0.000001000.00000 73 D27 -0.00352 -0.01721 0.000001000.00000 74 D28 -0.06192 -0.00706 0.000001000.00000 75 D29 0.06144 0.00356 0.000001000.00000 76 D30 -0.00255 -0.01034 0.000001000.00000 77 D31 0.07844 0.04175 0.000001000.00000 78 D32 0.23453 0.04464 0.000001000.00000 79 D33 0.10423 -0.10671 0.000001000.00000 80 D34 0.26032 -0.10382 0.000001000.00000 81 D35 0.09122 0.09991 0.000001000.00000 82 D36 0.24731 0.10279 0.000001000.00000 83 D37 -0.15486 0.05905 0.000001000.00000 84 D38 -0.23655 -0.05025 0.000001000.00000 85 D39 -0.04490 0.06526 0.000001000.00000 86 D40 -0.00048 0.05888 0.000001000.00000 87 D41 -0.08217 -0.05041 0.000001000.00000 88 D42 0.10948 0.06509 0.000001000.00000 RFO step: Lambda0=2.218026470D-07 Lambda=-1.83846633D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00809940 RMS(Int)= 0.00002641 Iteration 2 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00003 0.00000 -0.00008 -0.00008 2.02945 R2 2.03014 -0.00001 0.00000 -0.00014 -0.00014 2.03000 R3 2.61028 0.00008 0.00000 0.00044 0.00044 2.61072 R4 4.04229 0.00001 0.00000 0.00407 0.00407 4.04636 R5 2.03399 -0.00004 0.00000 0.00023 0.00023 2.03422 R6 2.61096 -0.00021 0.00000 0.00016 0.00016 2.61112 R7 2.02957 -0.00003 0.00000 -0.00020 -0.00020 2.02937 R8 2.02975 0.00007 0.00000 0.00044 0.00044 2.03019 R9 4.04355 0.00023 0.00000 0.00149 0.00149 4.04504 R10 2.02995 0.00006 0.00000 0.00026 0.00026 2.03021 R11 2.02945 -0.00003 0.00000 -0.00011 -0.00011 2.02934 R12 2.61051 -0.00029 0.00000 0.00053 0.00053 2.61104 R13 2.03400 -0.00006 0.00000 0.00015 0.00015 2.03416 R14 2.61097 0.00002 0.00000 -0.00060 -0.00060 2.61037 R15 2.03009 -0.00001 0.00000 -0.00003 -0.00003 2.03006 R16 2.02967 -0.00004 0.00000 -0.00024 -0.00024 2.02944 A1 2.00098 0.00004 0.00000 0.00060 0.00060 2.00158 A2 2.08932 -0.00003 0.00000 -0.00065 -0.00065 2.08867 A3 1.76296 0.00006 0.00000 0.00067 0.00069 1.76365 A4 2.07347 0.00002 0.00000 0.00126 0.00126 2.07473 A5 1.59767 -0.00010 0.00000 -0.00330 -0.00329 1.59438 A6 1.80365 -0.00002 0.00000 0.00023 0.00020 1.80385 A7 2.05184 -0.00019 0.00000 -0.00111 -0.00110 2.05073 A8 2.12277 0.00022 0.00000 0.00047 0.00046 2.12323 A9 2.05117 -0.00009 0.00000 -0.00057 -0.00056 2.05060 A10 2.08730 -0.00004 0.00000 0.00117 0.00117 2.08848 A11 2.07533 0.00002 0.00000 -0.00068 -0.00068 2.07465 A12 1.80458 0.00000 0.00000 -0.00069 -0.00072 1.80386 A13 2.00156 0.00001 0.00000 0.00021 0.00021 2.00177 A14 1.76536 0.00006 0.00000 -0.00200 -0.00198 1.76338 A15 1.59355 -0.00006 0.00000 0.00131 0.00132 1.59487 A16 1.59753 -0.00013 0.00000 -0.00189 -0.00188 1.59565 A17 1.76133 0.00013 0.00000 0.00151 0.00153 1.76285 A18 1.80325 0.00001 0.00000 0.00076 0.00073 1.80397 A19 2.00160 0.00003 0.00000 0.00015 0.00015 2.00174 A20 2.07268 0.00006 0.00000 0.00153 0.00153 2.07422 A21 2.09057 -0.00009 0.00000 -0.00183 -0.00183 2.08875 A22 2.05178 -0.00014 0.00000 -0.00065 -0.00064 2.05114 A23 2.12197 0.00022 0.00000 0.00072 0.00070 2.12267 A24 2.05173 -0.00013 0.00000 -0.00095 -0.00095 2.05078 A25 1.80470 0.00006 0.00000 -0.00111 -0.00114 1.80356 A26 1.59538 -0.00013 0.00000 -0.00024 -0.00023 1.59514 A27 1.76662 -0.00002 0.00000 -0.00310 -0.00309 1.76353 A28 2.07510 -0.00002 0.00000 -0.00077 -0.00077 2.07433 A29 2.08790 -0.00006 0.00000 0.00127 0.00127 2.08918 A30 1.99950 0.00012 0.00000 0.00180 0.00180 2.00129 D1 -0.30215 -0.00009 0.00000 0.00136 0.00136 -0.30079 D2 -3.07727 0.00011 0.00000 0.00518 0.00519 -3.07209 D3 -2.91144 -0.00017 0.00000 -0.00132 -0.00132 -2.91277 D4 0.59662 0.00004 0.00000 0.00250 0.00250 0.59912 D5 1.63833 -0.00004 0.00000 0.00205 0.00205 1.64038 D6 -1.13680 0.00016 0.00000 0.00587 0.00587 -1.13092 D7 2.18267 -0.00004 0.00000 -0.01303 -0.01303 2.16964 D8 -2.00296 -0.00009 0.00000 -0.01409 -0.01409 -2.01705 D9 0.01099 0.00000 0.00000 -0.01267 -0.01267 -0.00168 D10 -2.08495 -0.00001 0.00000 -0.01309 -0.01309 -2.09804 D11 0.01260 -0.00006 0.00000 -0.01415 -0.01415 -0.00155 D12 2.02655 0.00003 0.00000 -0.01273 -0.01273 2.01382 D13 0.01139 -0.00003 0.00000 -0.01269 -0.01269 -0.00129 D14 2.10895 -0.00007 0.00000 -0.01375 -0.01375 2.09520 D15 -2.16029 0.00002 0.00000 -0.01233 -0.01233 -2.17262 D16 3.06843 -0.00007 0.00000 0.00403 0.00402 3.07245 D17 -0.60440 -0.00007 0.00000 0.00552 0.00552 -0.59888 D18 1.12528 -0.00013 0.00000 0.00644 0.00643 1.13171 D19 0.29317 0.00015 0.00000 0.00796 0.00795 0.30112 D20 2.90352 0.00015 0.00000 0.00945 0.00945 2.91297 D21 -1.64998 0.00009 0.00000 0.01037 0.01037 -1.63961 D22 -2.08276 -0.00006 0.00000 -0.01412 -0.01412 -2.09688 D23 2.18447 -0.00008 0.00000 -0.01403 -0.01403 2.17044 D24 0.01266 -0.00003 0.00000 -0.01294 -0.01295 -0.00029 D25 2.02999 -0.00004 0.00000 -0.01429 -0.01429 2.01570 D26 0.01404 -0.00006 0.00000 -0.01420 -0.01420 -0.00017 D27 -2.15778 -0.00002 0.00000 -0.01311 -0.01312 -2.17089 D28 0.01449 -0.00005 0.00000 -0.01457 -0.01457 -0.00008 D29 -2.00147 -0.00007 0.00000 -0.01448 -0.01448 -2.01595 D30 2.10991 -0.00002 0.00000 -0.01339 -0.01339 2.09651 D31 1.63644 -0.00001 0.00000 0.00283 0.00283 1.63928 D32 -1.13788 0.00018 0.00000 0.00573 0.00574 -1.13215 D33 -2.91400 -0.00013 0.00000 0.00154 0.00153 -2.91246 D34 0.59486 0.00006 0.00000 0.00444 0.00444 0.59929 D35 -0.30230 -0.00013 0.00000 0.00129 0.00129 -0.30101 D36 -3.07663 0.00007 0.00000 0.00418 0.00419 -3.07244 D37 1.12662 -0.00013 0.00000 0.00611 0.00610 1.13272 D38 -0.60523 -0.00001 0.00000 0.00731 0.00731 -0.59791 D39 3.07171 -0.00013 0.00000 0.00207 0.00206 3.07377 D40 -1.64772 0.00006 0.00000 0.00895 0.00894 -1.63877 D41 2.90362 0.00018 0.00000 0.01015 0.01015 2.91378 D42 0.29737 0.00006 0.00000 0.00491 0.00490 0.30228 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.024594 0.001800 NO RMS Displacement 0.008100 0.001200 NO Predicted change in Energy=-9.139485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304777 -0.812886 -2.655766 2 1 0 0.455181 -0.622633 -3.701962 3 1 0 0.564321 -1.805852 -2.338550 4 6 0 -0.682824 -0.130772 -1.971657 5 1 0 -1.077404 0.761273 -2.426996 6 6 0 -0.858915 -0.283133 -0.609675 7 1 0 -1.594296 0.310104 -0.099243 8 1 0 -0.670729 -1.243564 -0.166565 9 6 0 0.950697 0.509314 0.214499 10 1 0 1.183266 -0.431629 0.677907 11 1 0 0.562324 1.254705 0.882914 12 6 0 1.666628 0.897653 -0.901631 13 1 0 1.574412 1.921710 -1.220227 14 6 0 2.115035 -0.021376 -1.830307 15 1 0 2.417339 -0.995060 -1.491792 16 1 0 2.614144 0.319422 -2.718043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073939 0.000000 3 H 1.074230 1.808539 0.000000 4 C 1.381535 2.128600 2.120348 0.000000 5 H 2.107305 2.426840 3.048478 1.076462 0.000000 6 C 2.412738 3.377032 2.708003 1.381744 2.107410 7 H 3.376891 4.248522 3.761834 2.128635 2.426760 8 H 2.707991 3.761949 2.561062 2.120569 3.048657 9 C 3.225499 4.106763 3.468045 2.803101 3.339786 10 H 3.468498 4.444080 3.372031 3.254688 4.021700 11 H 4.106521 4.955498 4.443516 3.408594 3.726619 12 C 2.803137 3.408919 3.254037 2.778945 3.142460 13 H 3.339276 3.726308 4.020653 3.142044 3.136086 14 C 2.141240 2.572882 2.418136 2.803562 3.340696 15 H 2.418873 2.978863 2.192728 3.253963 4.021510 16 H 2.572777 2.552780 2.977008 3.410244 3.729273 6 7 8 9 10 6 C 0.000000 7 H 1.073898 0.000000 8 H 1.074331 1.808700 0.000000 9 C 2.140544 2.571986 2.418019 0.000000 10 H 2.418764 2.978084 2.193096 1.074341 0.000000 11 H 2.571515 2.551061 2.977108 1.073880 1.808678 12 C 2.803188 3.409204 3.253978 1.381705 2.120276 13 H 3.339939 3.727545 4.021172 2.107682 3.048625 14 C 3.225343 4.106775 3.467314 2.412166 2.706962 15 H 3.466816 4.442507 3.369592 2.706586 2.558904 16 H 4.107363 4.956730 4.443350 3.376821 3.760847 11 12 13 14 15 11 H 0.000000 12 C 2.128749 0.000000 13 H 2.427431 1.076429 0.000000 14 C 3.376516 1.381348 2.107143 0.000000 15 H 3.760552 2.119958 3.048249 1.074263 0.000000 16 H 4.248719 2.128731 2.427308 1.073931 1.808394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070049 1.206830 0.178242 2 1 0 1.275164 2.124708 -0.340189 3 1 0 1.095679 1.281359 1.249577 4 6 0 1.389660 0.000486 -0.414398 5 1 0 1.568705 0.000180 -1.475866 6 6 0 1.070716 -1.205908 0.178987 7 1 0 1.276752 -2.123813 -0.338948 8 1 0 1.096205 -1.279703 1.250478 9 6 0 -1.069828 -1.206626 0.178201 10 1 0 -1.096891 -1.280522 1.249656 11 1 0 -1.274309 -2.124662 -0.340082 12 6 0 -1.389285 -0.000342 -0.415041 13 1 0 -1.567382 0.000139 -1.476635 14 6 0 -1.071190 1.205540 0.178918 15 1 0 -1.097047 1.278382 1.250397 16 1 0 -1.277615 2.124055 -0.337847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347911 3.7571598 2.3800697 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 228.8107493126 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=4687468. SCF Done: E(RHF) = -231.602800792 A.U. after 11 cycles Convg = 0.3305D-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 -0.000130203 0.000193481 0.000052725 2 1 -0.000056983 0.000016696 0.000007094 3 1 -0.000018072 0.000012685 0.000032804 4 6 -0.000108661 -0.000458801 0.000028396 5 1 0.000147000 -0.000021424 0.000087431 6 6 0.000257260 0.000163281 -0.000120697 7 1 -0.000060508 -0.000015301 -0.000034098 8 1 -0.000037750 0.000048335 -0.000072973 9 6 -0.000162911 0.000061086 -0.000235379 10 1 -0.000026011 0.000064345 -0.000046681 11 1 0.000078479 0.000059988 0.000026379 12 6 0.000303277 -0.000207946 0.000280327 13 1 -0.000118988 -0.000106568 0.000000432 14 6 0.000010750 0.000104833 -0.000033435 15 1 -0.000044239 0.000005116 0.000008463 16 1 -0.000032440 0.000080193 0.000019213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458801 RMS 0.000129201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285198 RMS 0.000071827 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.16844 0.00323 0.01355 0.01598 0.02021 Eigenvalues --- 0.02220 0.03161 0.04083 0.05257 0.06029 Eigenvalues --- 0.06296 0.06452 0.06596 0.06954 0.07296 Eigenvalues --- 0.07805 0.08045 0.08229 0.08348 0.08933 Eigenvalues --- 0.09718 0.10829 0.13096 0.14981 0.15077 Eigenvalues --- 0.15905 0.19268 0.24662 0.34349 0.34358 Eigenvalues --- 0.34432 0.34439 0.34454 0.34488 0.34542 Eigenvalues --- 0.34600 0.34637 0.35687 0.38528 0.40016 Eigenvalues --- 0.41885 0.508721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R3 R14 R6 1 0.58632 -0.58049 -0.18780 -0.17669 0.14851 R12 D16 D33 D20 A25 1 0.14692 0.11243 0.10964 -0.10824 -0.10463 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00226 0.00158 0.00013 -0.16844 2 R2 -0.00298 0.00337 -0.00001 0.00323 3 R3 0.02320 -0.18780 -0.00001 0.01355 4 R4 -0.51744 0.58632 -0.00005 0.01598 5 R5 -0.00422 -0.01335 -0.00005 0.02021 6 R6 -0.05463 0.14851 -0.00005 0.02220 7 R7 -0.00837 0.00436 0.00004 0.03161 8 R8 -0.00743 0.00723 0.00000 0.04083 9 R9 0.34423 -0.58049 -0.00001 0.05257 10 R10 -0.00759 0.00634 0.00001 0.06029 11 R11 -0.00821 0.00297 0.00000 0.06296 12 R12 -0.04568 0.14692 -0.00002 0.06452 13 R13 -0.00423 -0.01500 -0.00001 0.06596 14 R14 0.03622 -0.17669 0.00002 0.06954 15 R15 -0.00279 0.00159 -0.00001 0.07296 16 R16 -0.00244 -0.00099 0.00004 0.07805 17 A1 -0.01574 0.00317 -0.00002 0.08045 18 A2 -0.04142 0.03104 0.00003 0.08229 19 A3 0.02455 0.04542 -0.00001 0.08348 20 A4 -0.00115 0.01709 0.00002 0.08933 21 A5 -0.05375 -0.04779 0.00002 0.09718 22 A6 0.13731 -0.09779 0.00004 0.10829 23 A7 -0.01358 -0.00587 0.00022 0.13096 24 A8 -0.00069 0.02220 -0.00002 0.14981 25 A9 -0.00314 -0.01141 -0.00009 0.15077 26 A10 0.02424 -0.05768 -0.00004 0.15905 27 A11 0.02247 -0.02990 0.00004 0.19268 28 A12 -0.03402 0.10273 0.00032 0.24662 29 A13 0.01473 -0.01118 0.00002 0.34349 30 A14 -0.03565 0.02508 0.00000 0.34358 31 A15 -0.05187 0.06715 -0.00001 0.34432 32 A16 -0.00790 0.08633 -0.00006 0.34439 33 A17 -0.05160 0.01336 0.00001 0.34454 34 A18 0.02787 0.09419 0.00001 0.34488 35 A19 -0.11228 -0.01062 -0.00004 0.34542 36 A20 0.05488 -0.03600 -0.00001 0.34600 37 A21 0.06740 -0.05135 -0.00012 0.34637 38 A22 -0.00525 -0.01888 -0.00021 0.35687 39 A23 -0.03178 0.02517 -0.00007 0.38528 40 A24 -0.01366 -0.00363 -0.00001 0.40016 41 A25 0.18125 -0.10463 0.00017 0.41885 42 A26 -0.03399 -0.04349 -0.00041 0.50872 43 A27 -0.01854 0.03984 0.000001000.00000 44 A28 0.04138 0.01265 0.000001000.00000 45 A29 0.01101 0.03710 0.000001000.00000 46 A30 -0.12670 0.00575 0.000001000.00000 47 D1 -0.08904 0.07391 0.000001000.00000 48 D2 -0.03541 0.06164 0.000001000.00000 49 D3 0.03608 -0.03306 0.000001000.00000 50 D4 0.08970 -0.04532 0.000001000.00000 51 D5 0.01840 0.07646 0.000001000.00000 52 D6 0.07203 0.06420 0.000001000.00000 53 D7 0.02225 0.01577 0.000001000.00000 54 D8 0.08556 -0.00093 0.000001000.00000 55 D9 -0.05438 -0.00016 0.000001000.00000 56 D10 -0.00320 0.01357 0.000001000.00000 57 D11 0.06011 -0.00314 0.000001000.00000 58 D12 -0.07983 -0.00237 0.000001000.00000 59 D13 0.00278 0.00144 0.000001000.00000 60 D14 0.06609 -0.01526 0.000001000.00000 61 D15 -0.07386 -0.01449 0.000001000.00000 62 D16 -0.21176 0.11243 0.000001000.00000 63 D17 -0.08045 -0.09485 0.000001000.00000 64 D18 -0.15499 0.03641 0.000001000.00000 65 D19 -0.15603 0.09904 0.000001000.00000 66 D20 -0.02472 -0.10824 0.000001000.00000 67 D21 -0.09927 0.02303 0.000001000.00000 68 D22 -0.06674 -0.00104 0.000001000.00000 69 D23 0.05644 -0.01138 0.000001000.00000 70 D24 -0.00723 0.00211 0.000001000.00000 71 D25 -0.06490 0.01103 0.000001000.00000 72 D26 0.05828 0.00070 0.000001000.00000 73 D27 -0.00539 0.01419 0.000001000.00000 74 D28 -0.06394 0.00422 0.000001000.00000 75 D29 0.05924 -0.00611 0.000001000.00000 76 D30 -0.00443 0.00738 0.000001000.00000 77 D31 0.07903 -0.03726 0.000001000.00000 78 D32 0.23556 -0.04416 0.000001000.00000 79 D33 0.10437 0.10964 0.000001000.00000 80 D34 0.26091 0.10273 0.000001000.00000 81 D35 0.09164 -0.09570 0.000001000.00000 82 D36 0.24818 -0.10260 0.000001000.00000 83 D37 -0.15436 -0.05711 0.000001000.00000 84 D38 -0.23565 0.05279 0.000001000.00000 85 D39 -0.04464 -0.06349 0.000001000.00000 86 D40 0.00045 -0.06093 0.000001000.00000 87 D41 -0.08085 0.04897 0.000001000.00000 88 D42 0.11017 -0.06730 0.000001000.00000 RFO step: Lambda0=9.417481280D-08 Lambda=-2.02308259D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070013 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 -0.00001 0.00000 0.00001 0.00001 2.02946 R2 2.03000 -0.00001 0.00000 0.00000 0.00000 2.03000 R3 2.61072 -0.00029 0.00000 -0.00027 -0.00027 2.61045 R4 4.04636 0.00008 0.00000 -0.00184 -0.00184 4.04452 R5 2.03422 -0.00011 0.00000 -0.00020 -0.00020 2.03402 R6 2.61112 -0.00026 0.00000 -0.00066 -0.00066 2.61046 R7 2.02937 0.00002 0.00000 0.00007 0.00007 2.02944 R8 2.03019 -0.00008 0.00000 -0.00022 -0.00022 2.02997 R9 4.04504 -0.00004 0.00000 -0.00075 -0.00075 4.04429 R10 2.03021 -0.00008 0.00000 -0.00024 -0.00024 2.02998 R11 2.02934 0.00003 0.00000 0.00012 0.00012 2.02946 R12 2.61104 -0.00022 0.00000 -0.00046 -0.00046 2.61059 R13 2.03416 -0.00009 0.00000 -0.00014 -0.00014 2.03401 R14 2.61037 -0.00013 0.00000 0.00011 0.00011 2.61048 R15 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R16 2.02944 -0.00001 0.00000 0.00002 0.00002 2.02945 A1 2.00158 0.00003 0.00000 -0.00001 -0.00001 2.00157 A2 2.08867 -0.00004 0.00000 -0.00055 -0.00055 2.08813 A3 1.76365 0.00006 0.00000 0.00042 0.00042 1.76407 A4 2.07473 0.00000 0.00000 -0.00014 -0.00014 2.07459 A5 1.59438 -0.00002 0.00000 0.00056 0.00056 1.59494 A6 1.80385 -0.00001 0.00000 0.00044 0.00044 1.80429 A7 2.05073 -0.00009 0.00000 -0.00040 -0.00040 2.05033 A8 2.12323 0.00016 0.00000 0.00031 0.00031 2.12354 A9 2.05060 -0.00009 0.00000 -0.00039 -0.00039 2.05021 A10 2.08848 -0.00003 0.00000 -0.00002 -0.00003 2.08845 A11 2.07465 -0.00002 0.00000 -0.00041 -0.00041 2.07424 A12 1.80386 0.00003 0.00000 0.00026 0.00026 1.80413 A13 2.00177 0.00001 0.00000 -0.00007 -0.00007 2.00170 A14 1.76338 0.00004 0.00000 0.00043 0.00043 1.76381 A15 1.59487 0.00001 0.00000 0.00028 0.00028 1.59514 A16 1.59565 -0.00004 0.00000 -0.00034 -0.00034 1.59531 A17 1.76285 0.00010 0.00000 0.00085 0.00086 1.76371 A18 1.80397 -0.00001 0.00000 0.00024 0.00024 1.80421 A19 2.00174 0.00001 0.00000 -0.00009 -0.00009 2.00166 A20 2.07422 0.00001 0.00000 -0.00002 -0.00002 2.07420 A21 2.08875 -0.00004 0.00000 -0.00028 -0.00028 2.08846 A22 2.05114 -0.00012 0.00000 -0.00073 -0.00073 2.05040 A23 2.12267 0.00015 0.00000 0.00063 0.00063 2.12330 A24 2.05078 -0.00005 0.00000 -0.00038 -0.00038 2.05040 A25 1.80356 -0.00002 0.00000 0.00041 0.00041 1.80397 A26 1.59514 -0.00004 0.00000 0.00043 0.00043 1.59557 A27 1.76353 0.00005 0.00000 0.00005 0.00005 1.76359 A28 2.07433 0.00000 0.00000 -0.00005 -0.00005 2.07428 A29 2.08918 -0.00004 0.00000 -0.00049 -0.00049 2.08868 A30 2.00129 0.00004 0.00000 0.00011 0.00011 2.00141 D1 -0.30079 -0.00005 0.00000 -0.00110 -0.00110 -0.30189 D2 -3.07209 0.00004 0.00000 0.00043 0.00043 -3.07166 D3 -2.91277 -0.00003 0.00000 0.00034 0.00034 -2.91242 D4 0.59912 0.00005 0.00000 0.00187 0.00187 0.60099 D5 1.64038 -0.00001 0.00000 -0.00053 -0.00053 1.63984 D6 -1.13092 0.00008 0.00000 0.00100 0.00100 -1.12993 D7 2.16964 -0.00001 0.00000 -0.00074 -0.00074 2.16890 D8 -2.01705 -0.00002 0.00000 -0.00060 -0.00060 -2.01765 D9 -0.00168 0.00001 0.00000 -0.00038 -0.00038 -0.00206 D10 -2.09804 0.00002 0.00000 -0.00058 -0.00058 -2.09861 D11 -0.00155 0.00000 0.00000 -0.00044 -0.00044 -0.00198 D12 2.01382 0.00004 0.00000 -0.00022 -0.00022 2.01361 D13 -0.00129 0.00001 0.00000 -0.00049 -0.00049 -0.00178 D14 2.09520 0.00000 0.00000 -0.00035 -0.00035 2.09485 D15 -2.17262 0.00004 0.00000 -0.00013 -0.00013 -2.17275 D16 3.07245 0.00000 0.00000 0.00041 0.00041 3.07285 D17 -0.59888 -0.00008 0.00000 -0.00065 -0.00065 -0.59954 D18 1.13171 -0.00006 0.00000 -0.00030 -0.00030 1.13141 D19 0.30112 0.00009 0.00000 0.00194 0.00194 0.30306 D20 2.91297 0.00001 0.00000 0.00088 0.00088 2.91385 D21 -1.63961 0.00003 0.00000 0.00123 0.00123 -1.63838 D22 -2.09688 0.00001 0.00000 -0.00098 -0.00098 -2.09785 D23 2.17044 -0.00001 0.00000 -0.00091 -0.00091 2.16952 D24 -0.00029 0.00000 0.00000 -0.00106 -0.00106 -0.00134 D25 2.01570 0.00001 0.00000 -0.00123 -0.00123 2.01447 D26 -0.00017 0.00000 0.00000 -0.00117 -0.00117 -0.00134 D27 -2.17089 0.00001 0.00000 -0.00131 -0.00131 -2.17221 D28 -0.00008 -0.00001 0.00000 -0.00128 -0.00128 -0.00136 D29 -2.01595 -0.00002 0.00000 -0.00122 -0.00122 -2.01716 D30 2.09651 -0.00001 0.00000 -0.00136 -0.00136 2.09515 D31 1.63928 0.00001 0.00000 0.00014 0.00014 1.63941 D32 -1.13215 0.00010 0.00000 0.00172 0.00172 -1.13043 D33 -2.91246 -0.00004 0.00000 -0.00013 -0.00013 -2.91259 D34 0.59929 0.00005 0.00000 0.00145 0.00145 0.60075 D35 -0.30101 -0.00008 0.00000 -0.00096 -0.00096 -0.30197 D36 -3.07244 0.00001 0.00000 0.00062 0.00062 -3.07182 D37 1.13272 -0.00010 0.00000 -0.00085 -0.00085 1.13188 D38 -0.59791 -0.00005 0.00000 -0.00158 -0.00158 -0.59949 D39 3.07377 -0.00007 0.00000 -0.00073 -0.00073 3.07304 D40 -1.63877 0.00000 0.00000 0.00080 0.00080 -1.63797 D41 2.91378 0.00006 0.00000 0.00007 0.00007 2.91384 D42 0.30228 0.00004 0.00000 0.00092 0.00092 0.30319 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002561 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-9.645896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305111 -0.812528 -2.655698 2 1 0 0.454836 -0.621535 -3.701861 3 1 0 0.564235 -1.805927 -2.339490 4 6 0 -0.682699 -0.131229 -1.971367 5 1 0 -1.076820 0.761131 -2.426239 6 6 0 -0.858497 -0.283330 -0.609674 7 1 0 -1.594561 0.309256 -0.099392 8 1 0 -0.670052 -1.243721 -0.166872 9 6 0 0.950348 0.509846 0.214452 10 1 0 1.182423 -0.430682 0.678660 11 1 0 0.562450 1.256060 0.882323 12 6 0 1.666945 0.897123 -0.901320 13 1 0 1.574553 1.920993 -1.220211 14 6 0 2.114682 -0.021931 -1.830382 15 1 0 2.417242 -0.995595 -1.492057 16 1 0 2.613759 0.319344 -2.717964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.074232 1.808537 0.000000 4 C 1.381392 2.128144 2.120135 0.000000 5 H 2.106843 2.425891 3.048012 1.076358 0.000000 6 C 2.412518 3.376514 2.708271 1.381394 2.106769 7 H 3.376663 4.247845 3.761973 2.128336 2.426204 8 H 2.707605 3.761467 2.561213 2.119906 3.047890 9 C 3.225332 4.106466 3.469080 2.802790 3.338534 10 H 3.468922 4.444634 3.373823 3.254381 4.020572 11 H 4.106443 4.954966 4.444756 3.408595 3.725419 12 C 2.802738 3.408601 3.254348 2.779089 3.141993 13 H 3.338299 3.725158 4.020381 3.141821 3.135213 14 C 2.140266 2.572362 2.417792 2.803064 3.339748 15 H 2.418402 2.978957 2.192809 3.253690 4.020852 16 H 2.571939 2.552304 2.976671 3.409847 3.728358 6 7 8 9 10 6 C 0.000000 7 H 1.073936 0.000000 8 H 1.074214 1.808593 0.000000 9 C 2.140148 2.572022 2.417872 0.000000 10 H 2.418030 2.977334 2.192629 1.074217 0.000000 11 H 2.571939 2.552039 2.978050 1.073942 1.808576 12 C 2.802924 3.409707 3.253334 1.381464 2.119944 13 H 3.339390 3.727898 4.020348 2.106947 3.047926 14 C 3.224632 4.106641 3.466235 2.412428 2.707669 15 H 3.466465 4.442602 3.368838 2.707454 2.560452 16 H 4.106660 4.956509 4.442371 3.376728 3.761424 11 12 13 14 15 11 H 0.000000 12 C 2.128410 0.000000 13 H 2.426343 1.076354 0.000000 14 C 3.376604 1.381406 2.106893 0.000000 15 H 3.761367 2.119975 3.048033 1.074257 0.000000 16 H 4.248220 2.128492 2.426621 1.073940 1.808461 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 1.070803 1.205859 0.177699 2 1 0 1.277040 2.122970 -0.341654 3 1 0 1.097486 1.281223 1.248952 4 6 0 1.389617 -0.000960 -0.414069 5 1 0 1.567898 -0.001791 -1.475560 6 6 0 1.069334 -1.206658 0.179192 7 1 0 1.275335 -2.124873 -0.338285 8 1 0 1.094716 -1.279988 1.250599 9 6 0 -1.070813 -1.205831 0.177710 10 1 0 -1.097912 -1.280595 1.248979 11 1 0 -1.276701 -2.123216 -0.341294 12 6 0 -1.389472 0.000947 -0.414393 13 1 0 -1.567314 0.001692 -1.475953 14 6 0 -1.069463 1.206596 0.179146 15 1 0 -1.095323 1.279855 1.250589 16 1 0 -1.275261 2.125002 -0.338083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354255 3.7585258 2.3804310 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 228.8352894800 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=4687468. SCF Done: E(RHF) = -231.602802024 A.U. after 10 cycles Convg = 0.3871D-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 0.000047983 0.000032551 -0.000061086 2 1 -0.000017018 -0.000007114 0.000000441 3 1 0.000007923 0.000004708 0.000027144 4 6 -0.000145507 -0.000143450 -0.000026494 5 1 0.000063795 0.000031044 0.000019306 6 6 0.000020292 0.000058777 0.000031513 7 1 -0.000004131 0.000001619 -0.000021041 8 1 -0.000003275 -0.000021568 0.000018497 9 6 -0.000064323 0.000052103 -0.000039025 10 1 -0.000026290 -0.000029279 0.000004794 11 1 0.000045771 0.000015615 -0.000008136 12 6 0.000182638 -0.000044365 0.000125457 13 1 -0.000064006 -0.000025067 -0.000034764 14 6 -0.000002812 0.000033676 -0.000060207 15 1 -0.000029435 -0.000006654 0.000002641 16 1 -0.000011607 0.000047406 0.000020961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182638 RMS 0.000054027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066886 RMS 0.000024034 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.16761 0.00622 0.01272 0.01504 0.01858 Eigenvalues --- 0.02158 0.03237 0.04086 0.05256 0.06026 Eigenvalues --- 0.06298 0.06446 0.06603 0.06951 0.07302 Eigenvalues --- 0.07817 0.08029 0.08203 0.08341 0.08924 Eigenvalues --- 0.09738 0.10782 0.12231 0.14981 0.15033 Eigenvalues --- 0.15887 0.19264 0.24242 0.34351 0.34357 Eigenvalues --- 0.34432 0.34447 0.34455 0.34489 0.34544 Eigenvalues --- 0.34600 0.34684 0.35656 0.38553 0.40017 Eigenvalues --- 0.41903 0.510241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.58642 -0.57985 0.18871 0.17601 -0.14777 R12 D16 D33 D20 D34 1 -0.14724 -0.11403 -0.11178 0.10827 -0.10630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00226 -0.00179 -0.00001 -0.16761 2 R2 -0.00297 -0.00322 -0.00002 0.00622 3 R3 0.02315 0.18871 0.00005 0.01272 4 R4 -0.51747 -0.57985 -0.00005 0.01504 5 R5 -0.00425 0.01368 -0.00003 0.01858 6 R6 -0.05466 -0.14777 -0.00002 0.02158 7 R7 -0.00835 -0.00467 0.00000 0.03237 8 R8 -0.00746 -0.00639 0.00000 0.04086 9 R9 0.34408 0.58642 0.00000 0.05256 10 R10 -0.00762 -0.00562 -0.00002 0.06026 11 R11 -0.00819 -0.00345 0.00001 0.06298 12 R12 -0.04574 -0.14724 -0.00001 0.06446 13 R13 -0.00425 0.01520 0.00000 0.06603 14 R14 0.03623 0.17601 0.00001 0.06951 15 R15 -0.00279 -0.00164 0.00002 0.07302 16 R16 -0.00243 0.00068 0.00000 0.07817 17 A1 -0.01577 -0.00240 -0.00002 0.08029 18 A2 -0.04153 -0.03102 0.00004 0.08203 19 A3 0.02469 -0.04538 -0.00002 0.08341 20 A4 -0.00126 -0.01641 0.00003 0.08924 21 A5 -0.05360 0.04536 -0.00001 0.09738 22 A6 0.13722 0.09701 0.00003 0.10782 23 A7 -0.01363 0.00458 0.00015 0.12231 24 A8 -0.00068 -0.02006 0.00002 0.14981 25 A9 -0.00323 0.01109 0.00002 0.15033 26 A10 0.02428 0.05701 0.00003 0.15887 27 A11 0.02246 0.03156 0.00002 0.19264 28 A12 -0.03407 -0.10298 0.00010 0.24242 29 A13 0.01476 0.01181 -0.00001 0.34351 30 A14 -0.03555 -0.02457 -0.00001 0.34357 31 A15 -0.05177 -0.07020 0.00000 0.34432 32 A16 -0.00786 -0.08942 0.00001 0.34447 33 A17 -0.05146 -0.01277 -0.00001 0.34455 34 A18 0.02783 -0.09415 -0.00001 0.34489 35 A19 -0.11236 0.01151 0.00000 0.34544 36 A20 0.05492 0.03754 0.00000 0.34600 37 A21 0.06739 0.05036 0.00004 0.34684 38 A22 -0.00545 0.01864 -0.00003 0.35656 39 A23 -0.03179 -0.02335 0.00005 0.38553 40 A24 -0.01374 0.00260 0.00000 0.40017 41 A25 0.18123 0.10500 -0.00001 0.41903 42 A26 -0.03393 0.04001 0.00000 0.51024 43 A27 -0.01848 -0.03892 0.000001000.00000 44 A28 0.04134 -0.01231 0.000001000.00000 45 A29 0.01094 -0.03794 0.000001000.00000 46 A30 -0.12676 -0.00422 0.000001000.00000 47 D1 -0.08913 -0.07168 0.000001000.00000 48 D2 -0.03533 -0.06098 0.000001000.00000 49 D3 0.03607 0.03163 0.000001000.00000 50 D4 0.08987 0.04233 0.000001000.00000 51 D5 0.01829 -0.07476 0.000001000.00000 52 D6 0.07209 -0.06406 0.000001000.00000 53 D7 0.02213 -0.01447 0.000001000.00000 54 D8 0.08555 0.00176 0.000001000.00000 55 D9 -0.05447 0.00186 0.000001000.00000 56 D10 -0.00332 -0.01202 0.000001000.00000 57 D11 0.06010 0.00420 0.000001000.00000 58 D12 -0.07992 0.00431 0.000001000.00000 59 D13 0.00267 0.00011 0.000001000.00000 60 D14 0.06608 0.01633 0.000001000.00000 61 D15 -0.07394 0.01644 0.000001000.00000 62 D16 -0.21157 -0.11403 0.000001000.00000 63 D17 -0.08046 0.09625 0.000001000.00000 64 D18 -0.15489 -0.03817 0.000001000.00000 65 D19 -0.15566 -0.10202 0.000001000.00000 66 D20 -0.02456 0.10827 0.000001000.00000 67 D21 -0.09898 -0.02615 0.000001000.00000 68 D22 -0.06695 0.00247 0.000001000.00000 69 D23 0.05632 0.01260 0.000001000.00000 70 D24 -0.00740 0.00005 0.000001000.00000 71 D25 -0.06511 -0.00891 0.000001000.00000 72 D26 0.05815 0.00122 0.000001000.00000 73 D27 -0.00557 -0.01132 0.000001000.00000 74 D28 -0.06417 -0.00205 0.000001000.00000 75 D29 0.05910 0.00808 0.000001000.00000 76 D30 -0.00463 -0.00447 0.000001000.00000 77 D31 0.07894 0.03825 0.000001000.00000 78 D32 0.23571 0.04372 0.000001000.00000 79 D33 0.10432 -0.11178 0.000001000.00000 80 D34 0.26109 -0.10630 0.000001000.00000 81 D35 0.09136 0.09639 0.000001000.00000 82 D36 0.24813 0.10186 0.000001000.00000 83 D37 -0.15450 0.05563 0.000001000.00000 84 D38 -0.23592 -0.05048 0.000001000.00000 85 D39 -0.04483 0.06296 0.000001000.00000 86 D40 0.00058 0.05785 0.000001000.00000 87 D41 -0.08084 -0.04826 0.000001000.00000 88 D42 0.11025 0.06518 0.000001000.00000 RFO step: Lambda0=1.003106098D-09 Lambda=-7.33766811D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052207 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 0.00000 0.00000 0.00001 0.00001 2.02947 R2 2.03000 0.00001 0.00000 0.00005 0.00005 2.03006 R3 2.61045 0.00003 0.00000 0.00034 0.00034 2.61079 R4 4.04452 0.00003 0.00000 -0.00097 -0.00097 4.04354 R5 2.03402 -0.00001 0.00000 0.00007 0.00007 2.03409 R6 2.61046 0.00002 0.00000 0.00021 0.00021 2.61067 R7 2.02944 -0.00001 0.00000 -0.00001 -0.00001 2.02943 R8 2.02997 0.00003 0.00000 0.00015 0.00015 2.03012 R9 4.04429 0.00002 0.00000 -0.00077 -0.00077 4.04353 R10 2.02998 0.00002 0.00000 0.00013 0.00013 2.03010 R11 2.02946 -0.00001 0.00000 -0.00003 -0.00003 2.02943 R12 2.61059 -0.00001 0.00000 0.00012 0.00012 2.61071 R13 2.03401 -0.00001 0.00000 0.00006 0.00006 2.03408 R14 2.61048 -0.00002 0.00000 0.00008 0.00008 2.61056 R15 2.03005 0.00000 0.00000 0.00002 0.00002 2.03007 R16 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02944 A1 2.00157 0.00001 0.00000 -0.00005 -0.00005 2.00152 A2 2.08813 -0.00001 0.00000 -0.00018 -0.00018 2.08794 A3 1.76407 0.00003 0.00000 0.00027 0.00027 1.76434 A4 2.07459 0.00000 0.00000 -0.00014 -0.00014 2.07445 A5 1.59494 -0.00001 0.00000 0.00012 0.00012 1.59506 A6 1.80429 -0.00001 0.00000 0.00033 0.00033 1.80462 A7 2.05033 -0.00005 0.00000 -0.00041 -0.00041 2.04992 A8 2.12354 0.00007 0.00000 0.00010 0.00010 2.12364 A9 2.05021 -0.00003 0.00000 -0.00027 -0.00027 2.04995 A10 2.08845 -0.00002 0.00000 -0.00016 -0.00016 2.08829 A11 2.07424 0.00001 0.00000 0.00000 0.00000 2.07424 A12 1.80413 0.00000 0.00000 0.00026 0.00026 1.80439 A13 2.00170 0.00000 0.00000 -0.00011 -0.00011 2.00159 A14 1.76381 0.00002 0.00000 0.00002 0.00002 1.76382 A15 1.59514 -0.00001 0.00000 0.00025 0.00025 1.59540 A16 1.59531 -0.00004 0.00000 -0.00026 -0.00026 1.59505 A17 1.76371 0.00004 0.00000 0.00054 0.00054 1.76425 A18 1.80421 0.00001 0.00000 0.00043 0.00043 1.80465 A19 2.00166 0.00001 0.00000 -0.00008 -0.00008 2.00158 A20 2.07420 0.00002 0.00000 0.00038 0.00038 2.07458 A21 2.08846 -0.00003 0.00000 -0.00065 -0.00065 2.08781 A22 2.05040 -0.00004 0.00000 -0.00045 -0.00045 2.04996 A23 2.12330 0.00007 0.00000 0.00043 0.00042 2.12372 A24 2.05040 -0.00004 0.00000 -0.00057 -0.00057 2.04983 A25 1.80397 0.00002 0.00000 0.00044 0.00044 1.80441 A26 1.59557 -0.00004 0.00000 0.00002 0.00002 1.59559 A27 1.76359 0.00002 0.00000 0.00020 0.00020 1.76379 A28 2.07428 0.00000 0.00000 -0.00008 -0.00008 2.07420 A29 2.08868 -0.00003 0.00000 -0.00048 -0.00048 2.08821 A30 2.00141 0.00002 0.00000 0.00024 0.00023 2.00164 D1 -0.30189 -0.00003 0.00000 -0.00147 -0.00147 -0.30336 D2 -3.07166 0.00002 0.00000 0.00035 0.00035 -3.07131 D3 -2.91242 -0.00003 0.00000 -0.00070 -0.00070 -2.91312 D4 0.60099 0.00001 0.00000 0.00112 0.00112 0.60211 D5 1.63984 -0.00001 0.00000 -0.00099 -0.00099 1.63885 D6 -1.12993 0.00004 0.00000 0.00083 0.00083 -1.12910 D7 2.16890 0.00000 0.00000 -0.00011 -0.00011 2.16879 D8 -2.01765 -0.00001 0.00000 -0.00012 -0.00012 -2.01777 D9 -0.00206 0.00001 0.00000 0.00015 0.00015 -0.00191 D10 -2.09861 0.00001 0.00000 -0.00010 -0.00010 -2.09871 D11 -0.00198 0.00000 0.00000 -0.00010 -0.00010 -0.00208 D12 2.01361 0.00002 0.00000 0.00017 0.00017 2.01378 D13 -0.00178 0.00001 0.00000 -0.00016 -0.00016 -0.00194 D14 2.09485 0.00000 0.00000 -0.00016 -0.00016 2.09469 D15 -2.17275 0.00002 0.00000 0.00011 0.00011 -2.17264 D16 3.07285 -0.00003 0.00000 -0.00033 -0.00033 3.07253 D17 -0.59954 -0.00003 0.00000 -0.00091 -0.00091 -0.60045 D18 1.13141 -0.00004 0.00000 -0.00045 -0.00045 1.13096 D19 0.30306 0.00002 0.00000 0.00152 0.00152 0.30458 D20 2.91385 0.00002 0.00000 0.00094 0.00094 2.91479 D21 -1.63838 0.00001 0.00000 0.00139 0.00139 -1.63699 D22 -2.09785 -0.00001 0.00000 -0.00109 -0.00109 -2.09894 D23 2.16952 -0.00001 0.00000 -0.00101 -0.00101 2.16851 D24 -0.00134 0.00000 0.00000 -0.00069 -0.00069 -0.00203 D25 2.01447 0.00000 0.00000 -0.00103 -0.00103 2.01344 D26 -0.00134 0.00000 0.00000 -0.00095 -0.00095 -0.00229 D27 -2.17221 0.00001 0.00000 -0.00063 -0.00063 -2.17283 D28 -0.00136 0.00000 0.00000 -0.00097 -0.00097 -0.00233 D29 -2.01716 0.00000 0.00000 -0.00089 -0.00089 -2.01806 D30 2.09515 0.00001 0.00000 -0.00057 -0.00057 2.09458 D31 1.63941 0.00000 0.00000 -0.00052 -0.00052 1.63889 D32 -1.13043 0.00005 0.00000 0.00139 0.00139 -1.12905 D33 -2.91259 -0.00003 0.00000 -0.00045 -0.00045 -2.91304 D34 0.60075 0.00002 0.00000 0.00146 0.00146 0.60221 D35 -0.30197 -0.00004 0.00000 -0.00119 -0.00119 -0.30316 D36 -3.07182 0.00001 0.00000 0.00072 0.00072 -3.07110 D37 1.13188 -0.00005 0.00000 -0.00097 -0.00097 1.13090 D38 -0.59949 -0.00002 0.00000 -0.00123 -0.00123 -0.60072 D39 3.07304 -0.00002 0.00000 -0.00064 -0.00064 3.07240 D40 -1.63797 0.00000 0.00000 0.00091 0.00091 -1.63706 D41 2.91384 0.00003 0.00000 0.00065 0.00065 2.91450 D42 0.30319 0.00003 0.00000 0.00124 0.00124 0.30444 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001822 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-3.663797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305382 -0.812372 -2.655879 2 1 0 0.454757 -0.621072 -3.702041 3 1 0 0.564483 -1.805949 -2.340118 4 6 0 -0.682865 -0.131587 -1.971306 5 1 0 -1.076277 0.761339 -2.425769 6 6 0 -0.858309 -0.283523 -0.609434 7 1 0 -1.594522 0.308945 -0.099241 8 1 0 -0.669907 -1.243975 -0.166550 9 6 0 0.950004 0.509990 0.214482 10 1 0 1.181510 -0.430294 0.679624 11 1 0 0.562513 1.256998 0.881678 12 6 0 1.667370 0.896743 -0.901058 13 1 0 1.574534 1.920463 -1.220416 14 6 0 2.114532 -0.022180 -1.830585 15 1 0 2.417140 -0.995941 -1.492553 16 1 0 2.613612 0.319690 -2.717926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073947 0.000000 3 H 1.074259 1.808537 0.000000 4 C 1.381572 2.128197 2.120232 0.000000 5 H 2.106774 2.425694 3.048015 1.076395 0.000000 6 C 2.412840 3.376729 2.708761 1.381507 2.106732 7 H 3.376890 4.247899 3.762394 2.128336 2.426102 8 H 2.708178 3.761990 2.562016 2.120075 3.048030 9 C 3.225392 4.106546 3.469608 2.802776 3.337651 10 H 3.469750 4.445621 3.375202 3.254620 4.020081 11 H 4.106424 4.954719 4.445404 3.408615 3.724314 12 C 2.802764 3.408768 3.254504 2.779658 3.141763 13 H 3.337617 3.724482 4.019960 3.141751 3.134205 14 C 2.139752 2.572134 2.417458 2.803070 3.339073 15 H 2.417963 2.978810 2.192445 3.253666 4.020309 16 H 2.571641 2.552287 2.976576 3.409963 3.727692 6 7 8 9 10 6 C 0.000000 7 H 1.073929 0.000000 8 H 1.074294 1.808591 0.000000 9 C 2.139742 2.571663 2.417786 0.000000 10 H 2.417452 2.976483 2.192220 1.074284 0.000000 11 H 2.572034 2.552216 2.978675 1.073928 1.808573 12 C 2.803057 3.410037 3.253465 1.381528 2.120293 13 H 3.339099 3.727860 4.020176 2.106752 3.048061 14 C 3.224484 4.106614 3.466251 2.412805 2.708918 15 H 3.466411 4.442687 3.368925 2.708188 2.562243 16 H 4.106561 4.956412 4.442529 3.376807 3.762544 11 12 13 14 15 11 H 0.000000 12 C 2.128060 0.000000 13 H 2.425525 1.076388 0.000000 14 C 3.376601 1.381447 2.106601 0.000000 15 H 3.761961 2.119971 3.047861 1.074266 0.000000 16 H 4.247671 2.128233 2.425839 1.073932 1.808598 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 1.070915 1.205799 0.177452 2 1 0 1.277554 2.122639 -0.342227 3 1 0 1.097932 1.281512 1.248700 4 6 0 1.389837 -0.001383 -0.413936 5 1 0 1.567095 -0.002342 -1.475635 6 6 0 1.068832 -1.207039 0.179284 7 1 0 1.274760 -2.125256 -0.338205 8 1 0 1.094277 -1.280501 1.250762 9 6 0 -1.070909 -1.205786 0.177414 10 1 0 -1.097942 -1.281713 1.248671 11 1 0 -1.277450 -2.122498 -0.342491 12 6 0 -1.389820 0.001394 -0.413884 13 1 0 -1.567107 0.002450 -1.475570 14 6 0 -1.068836 1.207018 0.179274 15 1 0 -1.094511 1.280527 1.250715 16 1 0 -1.274729 2.125170 -0.338350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347401 3.7590044 2.3802554 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 228.8308859225 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=4687468. SCF Done: E(RHF) = -231.602802311 A.U. after 10 cycles Convg = 0.3332D-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 -0.000063801 0.000020945 0.000032901 2 1 -0.000001561 -0.000000610 0.000003901 3 1 0.000000020 0.000014974 0.000014537 4 6 0.000059355 -0.000045238 0.000021642 5 1 0.000005497 -0.000017372 0.000012628 6 6 0.000004525 -0.000018416 -0.000058431 7 1 -0.000001783 0.000012994 -0.000011572 8 1 -0.000010513 0.000025707 -0.000014784 9 6 0.000040237 0.000013043 -0.000016824 10 1 -0.000003615 0.000018462 -0.000033342 11 1 0.000000841 -0.000000806 0.000020723 12 6 -0.000030647 -0.000025166 0.000020527 13 1 -0.000009308 -0.000012242 0.000010584 14 6 0.000020431 0.000007865 0.000012888 15 1 -0.000009213 -0.000001256 -0.000015852 16 1 -0.000000466 0.000007116 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063801 RMS 0.000022817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083654 RMS 0.000015890 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.16699 0.00359 0.01302 0.01765 0.01802 Eigenvalues --- 0.02158 0.03238 0.04086 0.05257 0.06004 Eigenvalues --- 0.06299 0.06447 0.06613 0.06937 0.07299 Eigenvalues --- 0.07817 0.07996 0.08194 0.08334 0.08910 Eigenvalues --- 0.09737 0.10697 0.11615 0.14968 0.15012 Eigenvalues --- 0.15879 0.19262 0.23933 0.34351 0.34357 Eigenvalues --- 0.34432 0.34448 0.34455 0.34489 0.34544 Eigenvalues --- 0.34600 0.34696 0.35618 0.38564 0.40016 Eigenvalues --- 0.41897 0.510221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.58556 -0.58071 0.18798 0.17593 -0.14854 R12 D16 D33 D20 D34 1 -0.14775 -0.11405 -0.11268 0.10948 -0.10574 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00225 -0.00190 0.00000 -0.16699 2 R2 -0.00296 -0.00338 0.00002 0.00359 3 R3 0.02319 0.18798 0.00000 0.01302 4 R4 -0.51745 -0.58071 0.00002 0.01765 5 R5 -0.00423 0.01345 0.00000 0.01802 6 R6 -0.05459 -0.14854 0.00000 0.02158 7 R7 -0.00835 -0.00468 0.00000 0.03238 8 R8 -0.00743 -0.00680 0.00000 0.04086 9 R9 0.34393 0.58556 0.00000 0.05257 10 R10 -0.00760 -0.00607 0.00000 0.06004 11 R11 -0.00818 -0.00333 -0.00001 0.06299 12 R12 -0.04572 -0.14775 0.00000 0.06447 13 R13 -0.00424 0.01509 -0.00001 0.06613 14 R14 0.03623 0.17593 0.00000 0.06937 15 R15 -0.00279 -0.00178 0.00000 0.07299 16 R16 -0.00243 0.00064 0.00001 0.07817 17 A1 -0.01578 -0.00211 -0.00001 0.07996 18 A2 -0.04159 -0.03131 0.00001 0.08194 19 A3 0.02476 -0.04536 0.00000 0.08334 20 A4 -0.00131 -0.01623 0.00000 0.08910 21 A5 -0.05352 0.04445 0.00001 0.09737 22 A6 0.13715 0.09740 0.00000 0.10697 23 A7 -0.01370 0.00454 -0.00001 0.11615 24 A8 -0.00068 -0.02014 0.00000 0.14968 25 A9 -0.00331 0.01093 0.00002 0.15012 26 A10 0.02426 0.05710 0.00000 0.15879 27 A11 0.02251 0.03144 0.00000 0.19262 28 A12 -0.03410 -0.10261 0.00004 0.23933 29 A13 0.01475 0.01214 0.00001 0.34351 30 A14 -0.03553 -0.02499 0.00000 0.34357 31 A15 -0.05167 -0.07055 0.00000 0.34432 32 A16 -0.00784 -0.09012 -0.00001 0.34448 33 A17 -0.05138 -0.01241 0.00000 0.34455 34 A18 0.02785 -0.09386 0.00000 0.34489 35 A19 -0.11243 0.01171 -0.00001 0.34544 36 A20 0.05500 0.03774 0.00000 0.34600 37 A21 0.06731 0.05012 -0.00005 0.34696 38 A22 -0.00562 0.01823 -0.00004 0.35618 39 A23 -0.03185 -0.02338 -0.00005 0.38564 40 A24 -0.01386 0.00254 0.00000 0.40016 41 A25 0.18122 0.10514 0.00005 0.41897 42 A26 -0.03392 0.03910 -0.00010 0.51022 43 A27 -0.01838 -0.03888 0.000001000.00000 44 A28 0.04133 -0.01223 0.000001000.00000 45 A29 0.01084 -0.03808 0.000001000.00000 46 A30 -0.12678 -0.00386 0.000001000.00000 47 D1 -0.08930 -0.07137 0.000001000.00000 48 D2 -0.03527 -0.05989 0.000001000.00000 49 D3 0.03593 0.03129 0.000001000.00000 50 D4 0.08996 0.04277 0.000001000.00000 51 D5 0.01814 -0.07432 0.000001000.00000 52 D6 0.07217 -0.06283 0.000001000.00000 53 D7 0.02213 -0.01597 0.000001000.00000 54 D8 0.08557 0.00015 0.000001000.00000 55 D9 -0.05447 0.00043 0.000001000.00000 56 D10 -0.00333 -0.01343 0.000001000.00000 57 D11 0.06011 0.00269 0.000001000.00000 58 D12 -0.07993 0.00297 0.000001000.00000 59 D13 0.00263 -0.00126 0.000001000.00000 60 D14 0.06607 0.01486 0.000001000.00000 61 D15 -0.07397 0.01514 0.000001000.00000 62 D16 -0.21152 -0.11405 0.000001000.00000 63 D17 -0.08054 0.09669 0.000001000.00000 64 D18 -0.15485 -0.03798 0.000001000.00000 65 D19 -0.15538 -0.10126 0.000001000.00000 66 D20 -0.02439 0.10948 0.000001000.00000 67 D21 -0.09871 -0.02519 0.000001000.00000 68 D22 -0.06716 0.00109 0.000001000.00000 69 D23 0.05617 0.01116 0.000001000.00000 70 D24 -0.00752 -0.00132 0.000001000.00000 71 D25 -0.06529 -0.01034 0.000001000.00000 72 D26 0.05804 -0.00026 0.000001000.00000 73 D27 -0.00565 -0.01275 0.000001000.00000 74 D28 -0.06435 -0.00368 0.000001000.00000 75 D29 0.05898 0.00640 0.000001000.00000 76 D30 -0.00471 -0.00609 0.000001000.00000 77 D31 0.07877 0.03801 0.000001000.00000 78 D32 0.23582 0.04494 0.000001000.00000 79 D33 0.10425 -0.11268 0.000001000.00000 80 D34 0.26130 -0.10574 0.000001000.00000 81 D35 0.09108 0.09553 0.000001000.00000 82 D36 0.24812 0.10246 0.000001000.00000 83 D37 -0.15466 0.05562 0.000001000.00000 84 D38 -0.23610 -0.04953 0.000001000.00000 85 D39 -0.04497 0.06298 0.000001000.00000 86 D40 0.00070 0.05936 0.000001000.00000 87 D41 -0.08075 -0.04579 0.000001000.00000 88 D42 0.11038 0.06671 0.000001000.00000 RFO step: Lambda0=1.310889730D-10 Lambda=-1.95566229D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074147 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R2 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R3 2.61079 -0.00008 0.00000 -0.00015 -0.00015 2.61064 R4 4.04354 0.00000 0.00000 0.00008 0.00008 4.04362 R5 2.03409 -0.00002 0.00000 -0.00003 -0.00003 2.03406 R6 2.61067 -0.00008 0.00000 -0.00006 -0.00006 2.61061 R7 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03012 -0.00003 0.00000 -0.00006 -0.00006 2.03006 R9 4.04353 0.00001 0.00000 0.00004 0.00004 4.04357 R10 2.03010 -0.00003 0.00000 -0.00004 -0.00004 2.03006 R11 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R12 2.61071 -0.00005 0.00000 -0.00007 -0.00007 2.61064 R13 2.03408 -0.00001 0.00000 -0.00002 -0.00002 2.03406 R14 2.61056 -0.00001 0.00000 0.00001 0.00001 2.61057 R15 2.03007 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 A1 2.00152 0.00001 0.00000 0.00003 0.00003 2.00156 A2 2.08794 0.00000 0.00000 0.00012 0.00012 2.08807 A3 1.76434 0.00000 0.00000 -0.00020 -0.00020 1.76414 A4 2.07445 0.00000 0.00000 -0.00009 -0.00009 2.07437 A5 1.59506 -0.00001 0.00000 0.00017 0.00017 1.59523 A6 1.80462 0.00001 0.00000 -0.00011 -0.00011 1.80451 A7 2.04992 0.00000 0.00000 0.00006 0.00006 2.04999 A8 2.12364 0.00001 0.00000 -0.00004 -0.00004 2.12360 A9 2.04995 -0.00001 0.00000 0.00003 0.00003 2.04998 A10 2.08829 0.00000 0.00000 -0.00006 -0.00006 2.08824 A11 2.07424 -0.00001 0.00000 0.00001 0.00001 2.07425 A12 1.80439 0.00001 0.00000 0.00003 0.00003 1.80442 A13 2.00159 0.00001 0.00000 0.00001 0.00001 2.00160 A14 1.76382 0.00000 0.00000 0.00017 0.00017 1.76400 A15 1.59540 0.00000 0.00000 -0.00013 -0.00013 1.59527 A16 1.59505 0.00000 0.00000 0.00016 0.00016 1.59520 A17 1.76425 0.00001 0.00000 -0.00015 -0.00015 1.76409 A18 1.80465 -0.00001 0.00000 -0.00013 -0.00013 1.80452 A19 2.00158 0.00000 0.00000 0.00002 0.00002 2.00159 A20 2.07458 0.00000 0.00000 -0.00016 -0.00016 2.07442 A21 2.08781 0.00000 0.00000 0.00021 0.00021 2.08801 A22 2.04996 -0.00001 0.00000 0.00000 0.00000 2.04996 A23 2.12372 0.00001 0.00000 -0.00001 -0.00001 2.12371 A24 2.04983 0.00001 0.00000 0.00007 0.00007 2.04990 A25 1.80441 -0.00001 0.00000 0.00000 0.00000 1.80441 A26 1.59559 -0.00001 0.00000 -0.00013 -0.00013 1.59545 A27 1.76379 0.00001 0.00000 0.00012 0.00012 1.76390 A28 2.07420 0.00001 0.00000 0.00014 0.00014 2.07434 A29 2.08821 0.00000 0.00000 -0.00007 -0.00007 2.08814 A30 2.00164 0.00000 0.00000 -0.00007 -0.00007 2.00157 D1 -0.30336 0.00000 0.00000 -0.00026 -0.00026 -0.30362 D2 -3.07131 0.00000 0.00000 -0.00044 -0.00044 -3.07175 D3 -2.91312 -0.00001 0.00000 -0.00042 -0.00042 -2.91354 D4 0.60211 -0.00001 0.00000 -0.00060 -0.00060 0.60151 D5 1.63885 0.00000 0.00000 -0.00053 -0.00053 1.63832 D6 -1.12910 0.00000 0.00000 -0.00071 -0.00071 -1.12981 D7 2.16879 0.00000 0.00000 0.00122 0.00122 2.17001 D8 -2.01777 0.00000 0.00000 0.00133 0.00133 -2.01644 D9 -0.00191 0.00000 0.00000 0.00124 0.00124 -0.00067 D10 -2.09871 0.00001 0.00000 0.00127 0.00127 -2.09744 D11 -0.00208 0.00001 0.00000 0.00138 0.00138 -0.00071 D12 2.01378 0.00001 0.00000 0.00129 0.00129 2.01507 D13 -0.00194 0.00001 0.00000 0.00121 0.00121 -0.00073 D14 2.09469 0.00001 0.00000 0.00132 0.00132 2.09601 D15 -2.17264 0.00001 0.00000 0.00123 0.00123 -2.17140 D16 3.07253 0.00000 0.00000 -0.00018 -0.00018 3.07235 D17 -0.60045 0.00000 0.00000 -0.00026 -0.00026 -0.60071 D18 1.13096 0.00000 0.00000 -0.00039 -0.00039 1.13056 D19 0.30458 0.00000 0.00000 -0.00037 -0.00037 0.30421 D20 2.91479 -0.00001 0.00000 -0.00045 -0.00045 2.91435 D21 -1.63699 0.00000 0.00000 -0.00058 -0.00058 -1.63757 D22 -2.09894 0.00001 0.00000 0.00129 0.00129 -2.09765 D23 2.16851 0.00001 0.00000 0.00126 0.00126 2.16977 D24 -0.00203 0.00001 0.00000 0.00115 0.00115 -0.00089 D25 2.01344 0.00001 0.00000 0.00127 0.00127 2.01471 D26 -0.00229 0.00001 0.00000 0.00123 0.00123 -0.00105 D27 -2.17283 0.00001 0.00000 0.00112 0.00112 -2.17171 D28 -0.00233 0.00001 0.00000 0.00127 0.00127 -0.00106 D29 -2.01806 0.00000 0.00000 0.00123 0.00123 -2.01682 D30 2.09458 0.00000 0.00000 0.00112 0.00112 2.09570 D31 1.63889 0.00001 0.00000 -0.00041 -0.00041 1.63848 D32 -1.12905 0.00000 0.00000 -0.00064 -0.00064 -1.12968 D33 -2.91304 -0.00001 0.00000 -0.00035 -0.00035 -2.91339 D34 0.60221 -0.00001 0.00000 -0.00058 -0.00058 0.60163 D35 -0.30316 0.00000 0.00000 -0.00023 -0.00023 -0.30339 D36 -3.07110 0.00000 0.00000 -0.00045 -0.00045 -3.07155 D37 1.13090 -0.00001 0.00000 -0.00047 -0.00047 1.13043 D38 -0.60072 0.00001 0.00000 -0.00036 -0.00036 -0.60108 D39 3.07240 0.00000 0.00000 -0.00036 -0.00036 3.07205 D40 -1.63706 0.00000 0.00000 -0.00068 -0.00068 -1.63774 D41 2.91450 0.00001 0.00000 -0.00057 -0.00057 2.91393 D42 0.30444 0.00000 0.00000 -0.00057 -0.00057 0.30387 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002344 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-9.774163D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305428 -0.812829 -2.655481 2 1 0 0.454960 -0.622313 -3.701758 3 1 0 0.564474 -1.806154 -2.338903 4 6 0 -0.682735 -0.131558 -1.971432 5 1 0 -1.075919 0.761234 -2.426316 6 6 0 -0.858531 -0.283015 -0.609584 7 1 0 -1.594589 0.309976 -0.099765 8 1 0 -0.670752 -1.243416 -0.166401 9 6 0 0.950164 0.509479 0.214529 10 1 0 1.181756 -0.431153 0.678869 11 1 0 0.562831 1.255985 0.882392 12 6 0 1.667239 0.896800 -0.900956 13 1 0 1.574240 1.920645 -1.219829 14 6 0 2.114521 -0.021696 -1.830858 15 1 0 2.417794 -0.995406 -1.493300 16 1 0 2.613078 0.320695 -2.718300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.074254 1.808549 0.000000 4 C 1.381491 2.128196 2.120103 0.000000 5 H 2.106730 2.425808 3.047952 1.076378 0.000000 6 C 2.412715 3.376673 2.708401 1.381475 2.106710 7 H 3.376749 4.247843 3.762087 2.128278 2.426004 8 H 2.708108 3.761880 2.561683 2.120026 3.047950 9 C 3.225080 4.106518 3.468563 2.802805 3.338032 10 H 3.468647 4.444622 3.373220 3.254256 4.020082 11 H 4.106432 4.955206 4.444484 3.408962 3.725296 12 C 2.802805 3.409079 3.254189 2.779536 3.141659 13 H 3.338093 3.725507 4.020074 3.141717 3.134198 14 C 2.139792 2.571994 2.417653 2.802940 3.338631 15 H 2.417869 2.978121 2.192522 3.253940 4.020241 16 H 2.571784 2.552240 2.977282 3.409506 3.726665 6 7 8 9 10 6 C 0.000000 7 H 1.073934 0.000000 8 H 1.074264 1.808574 0.000000 9 C 2.139764 2.571838 2.417668 0.000000 10 H 2.417608 2.977185 2.192268 1.074261 0.000000 11 H 2.571922 2.552259 2.978036 1.073935 1.808569 12 C 2.802922 3.409661 3.253659 1.381492 2.120141 13 H 3.338697 3.726966 4.020073 2.106714 3.047959 14 C 3.224722 4.106602 3.467097 2.412774 2.708585 15 H 3.467385 4.443555 3.370651 2.708376 2.562126 16 H 4.106485 4.955936 4.443216 3.376745 3.762275 11 12 13 14 15 11 H 0.000000 12 C 2.128158 0.000000 13 H 2.425707 1.076377 0.000000 14 C 3.376675 1.381454 2.106644 0.000000 15 H 3.762122 2.120059 3.047905 1.074259 0.000000 16 H 4.247735 2.128203 2.425786 1.073939 1.808558 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 1.070279 1.206137 0.178000 2 1 0 1.276649 2.123419 -0.340997 3 1 0 1.096907 1.281110 1.249304 4 6 0 1.389764 -0.000515 -0.413979 5 1 0 1.567033 -0.000907 -1.475660 6 6 0 1.069509 -1.206578 0.178745 7 1 0 1.275720 -2.124423 -0.339301 8 1 0 1.095393 -1.280572 1.250145 9 6 0 -1.070255 -1.206175 0.177973 10 1 0 -1.096874 -1.281298 1.249273 11 1 0 -1.276538 -2.123380 -0.341180 12 6 0 -1.389772 0.000518 -0.413904 13 1 0 -1.567164 0.000947 -1.475563 14 6 0 -1.069513 1.206599 0.178733 15 1 0 -1.095615 1.280828 1.250106 16 1 0 -1.275591 2.124355 -0.339534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349473 3.7590514 2.3803427 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 228.8344085936 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=4687468. SCF Done: E(RHF) = -231.602802442 A.U. after 8 cycles Convg = 0.3441D-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 -0.000027796 0.000006431 -0.000006310 2 1 -0.000002808 0.000002526 0.000002878 3 1 0.000007076 0.000008721 0.000010045 4 6 0.000012002 -0.000033509 0.000015850 5 1 0.000006089 -0.000006478 0.000005973 6 6 -0.000006645 -0.000006363 -0.000023932 7 1 0.000002017 0.000009453 -0.000008266 8 1 -0.000004965 0.000007442 -0.000002296 9 6 0.000022910 0.000016493 -0.000007729 10 1 -0.000008263 0.000001552 -0.000014811 11 1 0.000007438 0.000001933 0.000006240 12 6 0.000003717 -0.000016487 0.000023234 13 1 -0.000014886 -0.000009334 -0.000000974 14 6 0.000019970 0.000013385 -0.000000241 15 1 -0.000017096 -0.000002752 -0.000004343 16 1 0.000001240 0.000006986 0.000004683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033509 RMS 0.000012067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030558 RMS 0.000007898 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.16644 0.00281 0.01387 0.01780 0.01818 Eigenvalues --- 0.02209 0.03314 0.04085 0.05256 0.05978 Eigenvalues --- 0.06300 0.06451 0.06623 0.06912 0.07281 Eigenvalues --- 0.07811 0.07906 0.08170 0.08323 0.08893 Eigenvalues --- 0.09737 0.10401 0.11191 0.14962 0.15014 Eigenvalues --- 0.15870 0.19254 0.23658 0.34352 0.34356 Eigenvalues --- 0.34432 0.34450 0.34455 0.34489 0.34544 Eigenvalues --- 0.34600 0.34731 0.35586 0.38587 0.40014 Eigenvalues --- 0.41885 0.510161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 R3 R14 R6 1 0.58393 -0.58229 0.18796 0.17591 -0.14864 R12 D16 D33 D20 A25 1 -0.14796 -0.11507 -0.11332 0.10856 0.10558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00225 -0.00197 0.00000 -0.16644 2 R2 -0.00296 -0.00339 0.00001 0.00281 3 R3 0.02317 0.18796 0.00000 0.01387 4 R4 -0.51746 -0.58229 0.00001 0.01780 5 R5 -0.00424 0.01345 0.00000 0.01818 6 R6 -0.05462 -0.14864 -0.00001 0.02209 7 R7 -0.00835 -0.00473 0.00000 0.03314 8 R8 -0.00744 -0.00685 0.00000 0.04085 9 R9 0.34395 0.58393 0.00000 0.05256 10 R10 -0.00760 -0.00615 0.00001 0.05978 11 R11 -0.00818 -0.00336 0.00000 0.06300 12 R12 -0.04572 -0.14796 0.00000 0.06451 13 R13 -0.00424 0.01511 -0.00001 0.06623 14 R14 0.03623 0.17591 -0.00001 0.06912 15 R15 -0.00279 -0.00183 0.00001 0.07281 16 R16 -0.00243 0.00060 0.00001 0.07811 17 A1 -0.01578 -0.00209 0.00001 0.07906 18 A2 -0.04157 -0.03148 0.00000 0.08170 19 A3 0.02474 -0.04530 0.00000 0.08323 20 A4 -0.00130 -0.01618 0.00000 0.08893 21 A5 -0.05352 0.04420 0.00000 0.09737 22 A6 0.13716 0.09779 0.00002 0.10401 23 A7 -0.01371 0.00461 -0.00002 0.11191 24 A8 -0.00064 -0.02036 0.00000 0.14962 25 A9 -0.00333 0.01106 0.00001 0.15014 26 A10 0.02425 0.05680 0.00000 0.15870 27 A11 0.02251 0.03162 0.00000 0.19254 28 A12 -0.03409 -0.10211 0.00003 0.23658 29 A13 0.01476 0.01228 0.00000 0.34352 30 A14 -0.03551 -0.02504 0.00000 0.34356 31 A15 -0.05169 -0.07102 0.00000 0.34432 32 A16 -0.00783 -0.09026 0.00000 0.34450 33 A17 -0.05141 -0.01235 0.00000 0.34455 34 A18 0.02784 -0.09350 0.00000 0.34489 35 A19 -0.11242 0.01179 0.00000 0.34544 36 A20 0.05497 0.03771 0.00000 0.34600 37 A21 0.06735 0.04991 -0.00001 0.34731 38 A22 -0.00558 0.01844 -0.00002 0.35586 39 A23 -0.03189 -0.02400 -0.00001 0.38587 40 A24 -0.01383 0.00265 0.00000 0.40014 41 A25 0.18121 0.10558 0.00002 0.41885 42 A26 -0.03394 0.03864 -0.00004 0.51016 43 A27 -0.01836 -0.03836 0.000001000.00000 44 A28 0.04134 -0.01229 0.000001000.00000 45 A29 0.01084 -0.03834 0.000001000.00000 46 A30 -0.12678 -0.00381 0.000001000.00000 47 D1 -0.08934 -0.07109 0.000001000.00000 48 D2 -0.03533 -0.05957 0.000001000.00000 49 D3 0.03588 0.03178 0.000001000.00000 50 D4 0.08989 0.04331 0.000001000.00000 51 D5 0.01809 -0.07376 0.000001000.00000 52 D6 0.07210 -0.06224 0.000001000.00000 53 D7 0.02233 -0.01554 0.000001000.00000 54 D8 0.08575 0.00045 0.000001000.00000 55 D9 -0.05430 0.00074 0.000001000.00000 56 D10 -0.00312 -0.01303 0.000001000.00000 57 D11 0.06031 0.00295 0.000001000.00000 58 D12 -0.07974 0.00324 0.000001000.00000 59 D13 0.00286 -0.00080 0.000001000.00000 60 D14 0.06629 0.01518 0.000001000.00000 61 D15 -0.07376 0.01547 0.000001000.00000 62 D16 -0.21156 -0.11507 0.000001000.00000 63 D17 -0.08058 0.09572 0.000001000.00000 64 D18 -0.15492 -0.03915 0.000001000.00000 65 D19 -0.15544 -0.10223 0.000001000.00000 66 D20 -0.02446 0.10856 0.000001000.00000 67 D21 -0.09879 -0.02631 0.000001000.00000 68 D22 -0.06698 0.00189 0.000001000.00000 69 D23 0.05634 0.01190 0.000001000.00000 70 D24 -0.00737 -0.00053 0.000001000.00000 71 D25 -0.06510 -0.00935 0.000001000.00000 72 D26 0.05822 0.00066 0.000001000.00000 73 D27 -0.00550 -0.01177 0.000001000.00000 74 D28 -0.06416 -0.00272 0.000001000.00000 75 D29 0.05916 0.00730 0.000001000.00000 76 D30 -0.00456 -0.00514 0.000001000.00000 77 D31 0.07873 0.03730 0.000001000.00000 78 D32 0.23574 0.04508 0.000001000.00000 79 D33 0.10420 -0.11332 0.000001000.00000 80 D34 0.26121 -0.10554 0.000001000.00000 81 D35 0.09107 0.09462 0.000001000.00000 82 D36 0.24807 0.10241 0.000001000.00000 83 D37 -0.15471 0.05491 0.000001000.00000 84 D38 -0.23615 -0.04996 0.000001000.00000 85 D39 -0.04501 0.06310 0.000001000.00000 86 D40 0.00061 0.05948 0.000001000.00000 87 D41 -0.08083 -0.04538 0.000001000.00000 88 D42 0.11031 0.06767 0.000001000.00000 RFO step: Lambda0=3.742395283D-11 Lambda=-7.57891242D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050159 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R2 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R3 2.61064 -0.00003 0.00000 -0.00007 -0.00007 2.61057 R4 4.04362 0.00001 0.00000 0.00031 0.00031 4.04393 R5 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03405 R6 2.61061 -0.00003 0.00000 -0.00002 -0.00002 2.61059 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R9 4.04357 0.00001 0.00000 0.00027 0.00027 4.04383 R10 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61064 -0.00003 0.00000 -0.00006 -0.00006 2.61058 R13 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03405 R14 2.61057 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R15 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03004 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 A1 2.00156 0.00000 0.00000 0.00008 0.00008 2.00163 A2 2.08807 0.00000 0.00000 0.00009 0.00009 2.08815 A3 1.76414 0.00000 0.00000 -0.00013 -0.00013 1.76401 A4 2.07437 0.00000 0.00000 -0.00003 -0.00003 2.07434 A5 1.59523 -0.00001 0.00000 -0.00004 -0.00004 1.59519 A6 1.80451 0.00000 0.00000 -0.00009 -0.00009 1.80442 A7 2.04999 -0.00001 0.00000 -0.00004 -0.00004 2.04995 A8 2.12360 0.00002 0.00000 0.00008 0.00008 2.12368 A9 2.04998 -0.00001 0.00000 -0.00004 -0.00004 2.04994 A10 2.08824 0.00000 0.00000 -0.00008 -0.00008 2.08816 A11 2.07425 0.00000 0.00000 0.00007 0.00007 2.07432 A12 1.80442 0.00000 0.00000 0.00001 0.00001 1.80443 A13 2.00160 0.00000 0.00000 0.00003 0.00003 2.00163 A14 1.76400 0.00000 0.00000 0.00005 0.00005 1.76405 A15 1.59527 0.00000 0.00000 -0.00009 -0.00009 1.59518 A16 1.59520 -0.00001 0.00000 -0.00003 -0.00003 1.59517 A17 1.76409 0.00001 0.00000 -0.00004 -0.00004 1.76405 A18 1.80452 0.00000 0.00000 -0.00008 -0.00008 1.80444 A19 2.00159 0.00000 0.00000 0.00004 0.00004 2.00163 A20 2.07442 0.00000 0.00000 -0.00001 -0.00001 2.07441 A21 2.08801 0.00000 0.00000 0.00005 0.00005 2.08806 A22 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A23 2.12371 0.00001 0.00000 0.00010 0.00010 2.12381 A24 2.04990 0.00000 0.00000 -0.00003 -0.00003 2.04988 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59545 -0.00001 0.00000 -0.00028 -0.00028 1.59517 A27 1.76390 0.00001 0.00000 0.00013 0.00013 1.76403 A28 2.07434 0.00000 0.00000 0.00010 0.00010 2.07444 A29 2.08814 0.00000 0.00000 -0.00008 -0.00008 2.08806 A30 2.00157 0.00000 0.00000 0.00006 0.00006 2.00163 D1 -0.30362 0.00000 0.00000 -0.00025 -0.00025 -0.30387 D2 -3.07175 0.00000 0.00000 -0.00023 -0.00023 -3.07199 D3 -2.91354 -0.00001 0.00000 -0.00054 -0.00054 -2.91408 D4 0.60151 -0.00001 0.00000 -0.00053 -0.00053 0.60098 D5 1.63832 0.00000 0.00000 -0.00043 -0.00043 1.63790 D6 -1.12981 0.00001 0.00000 -0.00042 -0.00042 -1.13022 D7 2.17001 0.00000 0.00000 0.00081 0.00081 2.17081 D8 -2.01644 0.00000 0.00000 0.00083 0.00083 -2.01561 D9 -0.00067 0.00000 0.00000 0.00084 0.00084 0.00017 D10 -2.09744 0.00000 0.00000 0.00086 0.00086 -2.09658 D11 -0.00071 0.00000 0.00000 0.00088 0.00088 0.00018 D12 2.01507 0.00000 0.00000 0.00089 0.00089 2.01596 D13 -0.00073 0.00000 0.00000 0.00080 0.00080 0.00008 D14 2.09601 0.00000 0.00000 0.00083 0.00083 2.09684 D15 -2.17140 0.00000 0.00000 0.00083 0.00083 -2.17057 D16 3.07235 -0.00001 0.00000 -0.00028 -0.00028 3.07206 D17 -0.60071 -0.00001 0.00000 -0.00024 -0.00024 -0.60094 D18 1.13056 -0.00001 0.00000 -0.00032 -0.00032 1.13025 D19 0.30421 0.00000 0.00000 -0.00027 -0.00027 0.30394 D20 2.91435 0.00000 0.00000 -0.00023 -0.00023 2.91412 D21 -1.63757 0.00000 0.00000 -0.00031 -0.00031 -1.63787 D22 -2.09765 0.00000 0.00000 0.00080 0.00080 -2.09685 D23 2.16977 0.00000 0.00000 0.00078 0.00078 2.17055 D24 -0.00089 0.00000 0.00000 0.00077 0.00077 -0.00012 D25 2.01471 0.00001 0.00000 0.00086 0.00086 2.01557 D26 -0.00105 0.00000 0.00000 0.00084 0.00084 -0.00022 D27 -2.17171 0.00001 0.00000 0.00083 0.00083 -2.17088 D28 -0.00106 0.00000 0.00000 0.00085 0.00085 -0.00021 D29 -2.01682 0.00000 0.00000 0.00082 0.00082 -2.01600 D30 2.09570 0.00000 0.00000 0.00081 0.00081 2.09652 D31 1.63848 0.00000 0.00000 -0.00038 -0.00038 1.63810 D32 -1.12968 0.00001 0.00000 -0.00038 -0.00038 -1.13006 D33 -2.91339 -0.00001 0.00000 -0.00046 -0.00046 -2.91385 D34 0.60163 0.00000 0.00000 -0.00046 -0.00046 0.60116 D35 -0.30339 -0.00001 0.00000 -0.00030 -0.00030 -0.30368 D36 -3.07155 0.00000 0.00000 -0.00030 -0.00030 -3.07185 D37 1.13043 -0.00001 0.00000 -0.00036 -0.00036 1.13007 D38 -0.60108 0.00001 0.00000 -0.00007 -0.00007 -0.60115 D39 3.07205 0.00000 0.00000 -0.00024 -0.00024 3.07181 D40 -1.63774 0.00000 0.00000 -0.00036 -0.00036 -1.63810 D41 2.91393 0.00001 0.00000 -0.00006 -0.00006 2.91387 D42 0.30387 0.00000 0.00000 -0.00023 -0.00023 0.30364 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-3.788062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1398 3.3649 1.5481 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1398 1.5481 3.3649 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 1.098 1.0868 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 1.0885 1.0997 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6808 116.4775 106.6392 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.6373 121.866 112.9029 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.0778 98.0399 111.4237 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8525 121.6561 113.0503 -DE/DX = 0.0 ! ! A5 A(3,1,14) 91.3999 112.0072 112.9314 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.391 60.9664 100.0 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4556 118.9824 115.7126 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.6732 125.3009 125.3009 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.4551 115.7126 118.9824 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.6471 112.9029 121.866 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8459 113.0503 121.6561 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3855 100.0 60.9664 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6832 106.6392 116.4775 -DE/DX = 0.0 ! ! A14 A(7,6,9) 101.0696 111.4237 98.0399 -DE/DX = 0.0 ! ! A15 A(8,6,9) 91.402 112.9314 112.0072 -DE/DX = 0.0 ! ! A16 A(6,9,10) 91.3985 112.9314 98.0399 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.0751 111.4237 112.0072 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.3914 100.0 60.9664 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6829 106.6392 116.4775 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8555 113.0503 121.866 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6343 112.9029 121.6561 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4542 115.7126 118.9824 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.6798 125.3009 125.3009 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4509 118.9824 115.7126 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3849 60.9664 100.0 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.4128 112.0072 111.4237 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.0642 98.0399 112.9314 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8511 121.6561 112.9029 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6415 121.866 113.0503 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6817 116.4775 106.6392 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -17.3963 -0.3631 -57.8652 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.9985 -179.5931 122.8824 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -166.9336 179.9017 -179.0358 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 34.4642 0.6717 1.7117 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.869 80.6218 60.6331 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7331 -98.6083 -118.6193 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 124.3322 122.1001 119.5835 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -115.5335 -122.8709 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -0.0382 0.0 -119.9993 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -120.1747 -115.029 -120.4172 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -0.0404 0.0 119.9993 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 115.4549 122.8709 0.0 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -0.0417 0.0 0.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.0926 115.029 -119.5835 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.4121 -122.1001 120.4172 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 176.0324 -122.8824 179.5931 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -34.4179 -1.7117 -0.6717 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.7765 118.6193 98.6083 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 17.4302 57.8652 0.3631 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 166.9798 179.0358 -179.9017 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.8257 -60.6331 -80.6218 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.1867 -120.4172 122.1001 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.3187 119.5835 -115.029 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -0.0509 0.0 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 115.4343 119.9993 0.0 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -0.0604 0.0 122.8709 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -124.43 -119.5835 -122.1001 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -0.0609 0.0 -122.8709 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -115.5555 -119.9993 0.0 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 120.0749 120.4172 115.029 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.878 60.6331 80.6218 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.7262 -118.6193 -98.6083 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.9251 -179.0358 -0.3631 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4708 1.7117 -179.5931 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.3828 -57.8652 179.9017 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -175.987 122.8824 0.6717 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.769 98.6083 118.6193 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4395 -0.6717 -122.8824 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 176.0152 179.5931 -1.7117 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.8358 -80.6218 -60.6331 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9557 -179.9017 57.8652 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.4104 0.3631 179.0358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305428 -0.812829 -2.655481 2 1 0 0.454960 -0.622313 -3.701758 3 1 0 0.564474 -1.806154 -2.338903 4 6 0 -0.682735 -0.131558 -1.971432 5 1 0 -1.075919 0.761234 -2.426316 6 6 0 -0.858531 -0.283015 -0.609584 7 1 0 -1.594589 0.309976 -0.099765 8 1 0 -0.670752 -1.243416 -0.166401 9 6 0 0.950164 0.509479 0.214529 10 1 0 1.181756 -0.431153 0.678869 11 1 0 0.562831 1.255985 0.882392 12 6 0 1.667239 0.896800 -0.900956 13 1 0 1.574240 1.920645 -1.219829 14 6 0 2.114521 -0.021696 -1.830858 15 1 0 2.417794 -0.995406 -1.493300 16 1 0 2.613078 0.320695 -2.718300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.074254 1.808549 0.000000 4 C 1.381491 2.128196 2.120103 0.000000 5 H 2.106730 2.425808 3.047952 1.076378 0.000000 6 C 2.412715 3.376673 2.708401 1.381475 2.106710 7 H 3.376749 4.247843 3.762087 2.128278 2.426004 8 H 2.708108 3.761880 2.561683 2.120026 3.047950 9 C 3.225080 4.106518 3.468563 2.802805 3.338032 10 H 3.468647 4.444622 3.373220 3.254256 4.020082 11 H 4.106432 4.955206 4.444484 3.408962 3.725296 12 C 2.802805 3.409079 3.254189 2.779536 3.141659 13 H 3.338093 3.725507 4.020074 3.141717 3.134198 14 C 2.139792 2.571994 2.417653 2.802940 3.338631 15 H 2.417869 2.978121 2.192522 3.253940 4.020241 16 H 2.571784 2.552240 2.977282 3.409506 3.726665 6 7 8 9 10 6 C 0.000000 7 H 1.073934 0.000000 8 H 1.074264 1.808574 0.000000 9 C 2.139764 2.571838 2.417668 0.000000 10 H 2.417608 2.977185 2.192268 1.074261 0.000000 11 H 2.571922 2.552259 2.978036 1.073935 1.808569 12 C 2.802922 3.409661 3.253659 1.381492 2.120141 13 H 3.338697 3.726966 4.020073 2.106714 3.047959 14 C 3.224722 4.106602 3.467097 2.412774 2.708585 15 H 3.467385 4.443555 3.370651 2.708376 2.562126 16 H 4.106485 4.955936 4.443216 3.376745 3.762275 11 12 13 14 15 11 H 0.000000 12 C 2.128158 0.000000 13 H 2.425707 1.076377 0.000000 14 C 3.376675 1.381454 2.106644 0.000000 15 H 3.762122 2.120059 3.047905 1.074259 0.000000 16 H 4.247735 2.128203 2.425786 1.073939 1.808558 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 1.070279 1.206137 0.178000 2 1 0 1.276649 2.123419 -0.340997 3 1 0 1.096907 1.281110 1.249304 4 6 0 1.389764 -0.000515 -0.413979 5 1 0 1.567033 -0.000907 -1.475660 6 6 0 1.069509 -1.206578 0.178745 7 1 0 1.275720 -2.124423 -0.339301 8 1 0 1.095393 -1.280572 1.250145 9 6 0 -1.070255 -1.206175 0.177973 10 1 0 -1.096874 -1.281298 1.249273 11 1 0 -1.276538 -2.123380 -0.341180 12 6 0 -1.389772 0.000518 -0.413904 13 1 0 -1.567164 0.000947 -1.475563 14 6 0 -1.069513 1.206599 0.178733 15 1 0 -1.095615 1.280828 1.250106 16 1 0 -1.275591 2.124355 -0.339534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349473 3.7590514 2.3803427 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03908 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52291 -0.50442 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31353 -0.29210 Alpha virt. eigenvalues -- 0.14559 0.17074 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42534 0.43028 0.48103 0.53549 Alpha virt. eigenvalues -- 0.59315 0.63303 0.84105 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00489 1.01016 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12988 1.16181 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25782 1.31742 1.32584 1.32650 Alpha virt. eigenvalues -- 1.36833 1.37296 1.37353 1.40833 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46671 1.47395 1.61233 1.78587 Alpha virt. eigenvalues -- 1.84855 1.86669 1.97391 2.11074 2.63461 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.392453 0.395183 0.439237 -0.043457 -0.105835 2 H 0.392453 0.468361 -0.023491 -0.044225 -0.002370 0.003248 3 H 0.395183 -0.023491 0.477422 -0.054294 0.002373 0.000906 4 C 0.439237 -0.044225 -0.054294 5.282008 0.407752 0.439225 5 H -0.043457 -0.002370 0.002373 0.407752 0.469733 -0.043462 6 C -0.105835 0.003248 0.000906 0.439225 -0.043462 5.342182 7 H 0.003247 -0.000059 -0.000029 -0.044207 -0.002367 0.392450 8 H 0.000910 -0.000029 0.001745 -0.054314 0.002374 0.395189 9 C -0.020017 0.000120 0.000332 -0.033012 0.000473 0.081173 10 H 0.000332 -0.000004 -0.000069 -0.000075 -0.000006 -0.016290 11 H 0.000121 -0.000001 -0.000004 0.000418 -0.000007 -0.009497 12 C -0.033015 0.000417 -0.000076 -0.086058 -0.000294 -0.033008 13 H 0.000473 -0.000007 -0.000006 -0.000294 0.000041 0.000475 14 C 0.081175 -0.009495 -0.016285 -0.033006 0.000476 -0.020015 15 H -0.016285 0.000227 -0.001576 -0.000076 -0.000006 0.000333 16 H -0.009505 -0.000081 0.000226 0.000417 -0.000007 0.000121 7 8 9 10 11 12 1 C 0.003247 0.000910 -0.020017 0.000332 0.000121 -0.033015 2 H -0.000059 -0.000029 0.000120 -0.000004 -0.000001 0.000417 3 H -0.000029 0.001745 0.000332 -0.000069 -0.000004 -0.000076 4 C -0.044207 -0.054314 -0.033012 -0.000075 0.000418 -0.086058 5 H -0.002367 0.002374 0.000473 -0.000006 -0.000007 -0.000294 6 C 0.392450 0.395189 0.081173 -0.016290 -0.009497 -0.033008 7 H 0.468323 -0.023486 -0.009504 0.000226 -0.000081 0.000417 8 H -0.023486 0.477458 -0.016295 -0.001577 0.000228 -0.000075 9 C -0.009504 -0.016295 5.342218 0.395182 0.392452 0.439229 10 H 0.000226 -0.001577 0.395182 0.477418 -0.023488 -0.054289 11 H -0.000081 0.000228 0.392452 -0.023488 0.468361 -0.044229 12 C 0.000417 -0.000075 0.439229 -0.054289 -0.044229 5.282016 13 H -0.000007 -0.000006 -0.043461 0.002373 -0.002370 0.407760 14 C 0.000120 0.000334 -0.105819 0.000909 0.003248 0.439224 15 H -0.000004 -0.000069 0.000910 0.001744 -0.000029 -0.054306 16 H -0.000001 -0.000004 0.003247 -0.000029 -0.000059 -0.044219 13 14 15 16 1 C 0.000473 0.081175 -0.016285 -0.009505 2 H -0.000007 -0.009495 0.000227 -0.000081 3 H -0.000006 -0.016285 -0.001576 0.000226 4 C -0.000294 -0.033006 -0.000076 0.000417 5 H 0.000041 0.000476 -0.000006 -0.000007 6 C 0.000475 -0.020015 0.000333 0.000121 7 H -0.000007 0.000120 -0.000004 -0.000001 8 H -0.000006 0.000334 -0.000069 -0.000004 9 C -0.043461 -0.105819 0.000910 0.003247 10 H 0.002373 0.000909 0.001744 -0.000029 11 H -0.002370 0.003248 -0.000029 -0.000059 12 C 0.407760 0.439224 -0.054306 -0.044219 13 H 0.469742 -0.043472 0.002374 -0.002369 14 C -0.043472 5.342167 0.395186 0.392450 15 H 0.002374 0.395186 0.477448 -0.023489 16 H -0.002369 0.392450 -0.023489 0.468344 Mulliken atomic charges: 1 1 C -0.427214 2 H 0.214935 3 H 0.217642 4 C -0.219496 5 H 0.208755 6 C -0.427193 7 H 0.214962 8 H 0.217618 9 C -0.427231 10 H 0.217645 11 H 0.214939 12 C -0.219494 13 H 0.208755 14 C -0.427197 15 H 0.217617 16 H 0.214958 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005362 4 C -0.010740 6 C 0.005387 9 C 0.005353 12 C -0.010740 14 C 0.005377 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8231 YY= -35.7152 ZZ= -36.1433 XY= 0.0016 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1786 ZZ= 2.7506 XY= 0.0016 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0005 ZZZ= 1.4128 XYY= 0.0011 XXY= 0.0003 XXZ= -2.2467 XZZ= -0.0006 YZZ= 0.0003 YYZ= -1.4199 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1437 YYYY= -307.7711 ZZZZ= -89.1436 XXXY= 0.0119 XXXZ= 0.0003 YYYX= -0.0051 YYYZ= 0.0005 ZZZX= -0.0006 ZZZY= 0.0000 XXYY= -116.4685 XXZZ= -75.9902 YYZZ= -68.2326 XXYZ= 0.0010 YYXZ= -0.0006 ZZXY= 0.0062 N-N= 2.288344085936D+02 E-N=-9.960142666781D+02 KE= 2.312133563161D+02 1\1\GINC-CX1-14-33-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\09-Mar-2013\0\\# opt=qst2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,0 .3054276458,-0.8128286211,-2.6554805869\H,0.4549595632,-0.62231281,-3. 7017581087\H,0.564473603,-1.8061542772,-2.3389026896\C,-0.6827354316,- 0.1315579238,-1.9714323951\H,-1.0759194023,0.7612340771,-2.4263162654\ C,-0.8585312666,-0.2830150813,-0.6095844982\H,-1.5945888759,0.30997597 02,-0.0997648213\H,-0.6707518948,-1.2434158416,-0.1664012478\C,0.95016 41412,0.5094794255,0.2145290622\H,1.1817559254,-0.4311532161,0.6788688 818\H,0.5628310874,1.2559845309,0.8823918364\C,1.6672386898,0.89679997 96,-0.9009555112\H,1.5742404483,1.9206454683,-1.2198286617\C,2.1145205 568,-0.0216958199,-1.8308578577\H,2.417794074,-0.9954061352,-1.4932999 123\H,2.6130779364,0.3206953247,-2.7182995747\\Version=EM64L-G09RevC.0 1\State=1-A\HF=-231.6028024\RMSD=3.441e-09\RMSF=1.207e-05\Dipole=0.014 2624,-0.0562656,0.0227234\Quadrupole=-2.4925296,1.1767069,1.3158227,-2 .0524834,-2.2320205,-0.860743\PG=C01 [X(C6H10)]\\@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 4 minutes 20.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 9 00:10:56 2013. 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: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3054276458,-0.8128286211,-2.6554805869 H,0,0.4549595632,-0.62231281,-3.7017581087 H,0,0.564473603,-1.8061542772,-2.3389026896 C,0,-0.6827354316,-0.1315579238,-1.9714323951 H,0,-1.0759194023,0.7612340771,-2.4263162654 C,0,-0.8585312666,-0.2830150813,-0.6095844982 H,0,-1.5945888759,0.3099759702,-0.0997648213 H,0,-0.6707518948,-1.2434158416,-0.1664012478 C,0,0.9501641412,0.5094794255,0.2145290622 H,0,1.1817559254,-0.4311532161,0.6788688818 H,0,0.5628310874,1.2559845309,0.8823918364 C,0,1.6672386898,0.8967999796,-0.9009555112 H,0,1.5742404483,1.9206454683,-1.2198286617 C,0,2.1145205568,-0.0216958199,-1.8308578577 H,0,2.417794074,-0.9954061352,-1.4932999123 H,0,2.6130779364,0.3206953247,-2.7182995747 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1398 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3815 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.1398 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6808 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.6373 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.0778 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8525 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 91.3999 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.391 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.4556 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.6732 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.4551 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.6471 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8459 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.3855 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6832 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 101.0696 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 91.402 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 91.3985 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 101.0751 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.3914 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.6829 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8555 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.6343 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.4542 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.6798 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4509 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.3849 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.4128 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.0642 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8511 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.6415 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6817 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -17.3963 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -175.9985 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -166.9336 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 34.4642 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 93.869 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -64.7331 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 124.3322 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -115.5335 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -0.0382 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -120.1747 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -0.0404 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 115.4549 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -0.0417 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 120.0926 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -124.4121 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 176.0324 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -34.4179 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 64.7765 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 17.4302 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 166.9798 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -93.8257 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -120.1867 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 124.3187 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -0.0509 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 115.4343 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -0.0604 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -124.43 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -0.0609 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -115.5555 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 120.0749 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 93.878 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -64.7262 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -166.9251 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 34.4708 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -17.3828 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -175.987 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 64.769 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -34.4395 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 176.0152 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -93.8358 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 166.9557 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 17.4104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305428 -0.812829 -2.655481 2 1 0 0.454960 -0.622313 -3.701758 3 1 0 0.564474 -1.806154 -2.338903 4 6 0 -0.682735 -0.131558 -1.971432 5 1 0 -1.075919 0.761234 -2.426316 6 6 0 -0.858531 -0.283015 -0.609584 7 1 0 -1.594589 0.309976 -0.099765 8 1 0 -0.670752 -1.243416 -0.166401 9 6 0 0.950164 0.509479 0.214529 10 1 0 1.181756 -0.431153 0.678869 11 1 0 0.562831 1.255985 0.882392 12 6 0 1.667239 0.896800 -0.900956 13 1 0 1.574240 1.920645 -1.219829 14 6 0 2.114521 -0.021696 -1.830858 15 1 0 2.417794 -0.995406 -1.493300 16 1 0 2.613078 0.320695 -2.718300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.074254 1.808549 0.000000 4 C 1.381491 2.128196 2.120103 0.000000 5 H 2.106730 2.425808 3.047952 1.076378 0.000000 6 C 2.412715 3.376673 2.708401 1.381475 2.106710 7 H 3.376749 4.247843 3.762087 2.128278 2.426004 8 H 2.708108 3.761880 2.561683 2.120026 3.047950 9 C 3.225080 4.106518 3.468563 2.802805 3.338032 10 H 3.468647 4.444622 3.373220 3.254256 4.020082 11 H 4.106432 4.955206 4.444484 3.408962 3.725296 12 C 2.802805 3.409079 3.254189 2.779536 3.141659 13 H 3.338093 3.725507 4.020074 3.141717 3.134198 14 C 2.139792 2.571994 2.417653 2.802940 3.338631 15 H 2.417869 2.978121 2.192522 3.253940 4.020241 16 H 2.571784 2.552240 2.977282 3.409506 3.726665 6 7 8 9 10 6 C 0.000000 7 H 1.073934 0.000000 8 H 1.074264 1.808574 0.000000 9 C 2.139764 2.571838 2.417668 0.000000 10 H 2.417608 2.977185 2.192268 1.074261 0.000000 11 H 2.571922 2.552259 2.978036 1.073935 1.808569 12 C 2.802922 3.409661 3.253659 1.381492 2.120141 13 H 3.338697 3.726966 4.020073 2.106714 3.047959 14 C 3.224722 4.106602 3.467097 2.412774 2.708585 15 H 3.467385 4.443555 3.370651 2.708376 2.562126 16 H 4.106485 4.955936 4.443216 3.376745 3.762275 11 12 13 14 15 11 H 0.000000 12 C 2.128158 0.000000 13 H 2.425707 1.076377 0.000000 14 C 3.376675 1.381454 2.106644 0.000000 15 H 3.762122 2.120059 3.047905 1.074259 0.000000 16 H 4.247735 2.128203 2.425786 1.073939 1.808558 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 1.070279 1.206137 0.178000 2 1 0 1.276649 2.123419 -0.340997 3 1 0 1.096907 1.281110 1.249304 4 6 0 1.389764 -0.000515 -0.413979 5 1 0 1.567033 -0.000907 -1.475660 6 6 0 1.069509 -1.206578 0.178745 7 1 0 1.275720 -2.124423 -0.339301 8 1 0 1.095393 -1.280572 1.250145 9 6 0 -1.070255 -1.206175 0.177973 10 1 0 -1.096874 -1.281298 1.249273 11 1 0 -1.276538 -2.123380 -0.341180 12 6 0 -1.389772 0.000518 -0.413904 13 1 0 -1.567164 0.000947 -1.475563 14 6 0 -1.069513 1.206599 0.178733 15 1 0 -1.095615 1.280828 1.250106 16 1 0 -1.275591 2.124355 -0.339534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349473 3.7590514 2.3803427 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 228.8344085936 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: chk.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=4687468. SCF Done: E(RHF) = -231.602802442 A.U. after 1 cycles Convg = 0.1441D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=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= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.89D-14 4.58D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 2.52D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.58D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.10D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03908 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52291 -0.50442 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31353 -0.29210 Alpha virt. eigenvalues -- 0.14559 0.17074 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42534 0.43028 0.48103 0.53549 Alpha virt. eigenvalues -- 0.59315 0.63303 0.84105 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00489 1.01016 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12988 1.16181 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25782 1.31742 1.32584 1.32650 Alpha virt. eigenvalues -- 1.36833 1.37296 1.37353 1.40833 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46671 1.47395 1.61233 1.78587 Alpha virt. eigenvalues -- 1.84855 1.86669 1.97391 2.11074 2.63461 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342198 0.392453 0.395183 0.439237 -0.043457 -0.105835 2 H 0.392453 0.468361 -0.023491 -0.044225 -0.002370 0.003248 3 H 0.395183 -0.023491 0.477422 -0.054294 0.002373 0.000906 4 C 0.439237 -0.044225 -0.054294 5.282008 0.407752 0.439225 5 H -0.043457 -0.002370 0.002373 0.407752 0.469733 -0.043462 6 C -0.105835 0.003248 0.000906 0.439225 -0.043462 5.342182 7 H 0.003247 -0.000059 -0.000029 -0.044207 -0.002367 0.392450 8 H 0.000910 -0.000029 0.001745 -0.054314 0.002374 0.395189 9 C -0.020017 0.000120 0.000332 -0.033012 0.000473 0.081173 10 H 0.000332 -0.000004 -0.000069 -0.000075 -0.000006 -0.016290 11 H 0.000121 -0.000001 -0.000004 0.000418 -0.000007 -0.009497 12 C -0.033015 0.000417 -0.000076 -0.086058 -0.000294 -0.033008 13 H 0.000473 -0.000007 -0.000006 -0.000294 0.000041 0.000475 14 C 0.081175 -0.009495 -0.016285 -0.033006 0.000476 -0.020015 15 H -0.016285 0.000227 -0.001576 -0.000076 -0.000006 0.000333 16 H -0.009505 -0.000081 0.000226 0.000417 -0.000007 0.000121 7 8 9 10 11 12 1 C 0.003247 0.000910 -0.020017 0.000332 0.000121 -0.033015 2 H -0.000059 -0.000029 0.000120 -0.000004 -0.000001 0.000417 3 H -0.000029 0.001745 0.000332 -0.000069 -0.000004 -0.000076 4 C -0.044207 -0.054314 -0.033012 -0.000075 0.000418 -0.086058 5 H -0.002367 0.002374 0.000473 -0.000006 -0.000007 -0.000294 6 C 0.392450 0.395189 0.081173 -0.016290 -0.009497 -0.033008 7 H 0.468323 -0.023486 -0.009504 0.000226 -0.000081 0.000417 8 H -0.023486 0.477458 -0.016295 -0.001577 0.000228 -0.000075 9 C -0.009504 -0.016295 5.342218 0.395182 0.392452 0.439229 10 H 0.000226 -0.001577 0.395182 0.477418 -0.023488 -0.054289 11 H -0.000081 0.000228 0.392452 -0.023488 0.468361 -0.044229 12 C 0.000417 -0.000075 0.439229 -0.054289 -0.044229 5.282016 13 H -0.000007 -0.000006 -0.043461 0.002373 -0.002370 0.407760 14 C 0.000120 0.000334 -0.105819 0.000909 0.003248 0.439224 15 H -0.000004 -0.000069 0.000910 0.001744 -0.000029 -0.054306 16 H -0.000001 -0.000004 0.003247 -0.000029 -0.000059 -0.044219 13 14 15 16 1 C 0.000473 0.081175 -0.016285 -0.009505 2 H -0.000007 -0.009495 0.000227 -0.000081 3 H -0.000006 -0.016285 -0.001576 0.000226 4 C -0.000294 -0.033006 -0.000076 0.000417 5 H 0.000041 0.000476 -0.000006 -0.000007 6 C 0.000475 -0.020015 0.000333 0.000121 7 H -0.000007 0.000120 -0.000004 -0.000001 8 H -0.000006 0.000334 -0.000069 -0.000004 9 C -0.043461 -0.105819 0.000910 0.003247 10 H 0.002373 0.000909 0.001744 -0.000029 11 H -0.002370 0.003248 -0.000029 -0.000059 12 C 0.407760 0.439224 -0.054306 -0.044219 13 H 0.469742 -0.043472 0.002374 -0.002369 14 C -0.043472 5.342167 0.395186 0.392450 15 H 0.002374 0.395186 0.477448 -0.023489 16 H -0.002369 0.392450 -0.023489 0.468344 Mulliken atomic charges: 1 1 C -0.427214 2 H 0.214935 3 H 0.217642 4 C -0.219496 5 H 0.208755 6 C -0.427193 7 H 0.214962 8 H 0.217618 9 C -0.427231 10 H 0.217645 11 H 0.214939 12 C -0.219494 13 H 0.208755 14 C -0.427197 15 H 0.217617 16 H 0.214958 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005362 4 C -0.010740 6 C 0.005387 9 C 0.005353 12 C -0.010740 14 C 0.005377 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064349 2 H 0.004908 3 H 0.003696 4 C -0.168974 5 H 0.022922 6 C 0.064478 7 H 0.004957 8 H 0.003669 9 C 0.064344 10 H 0.003705 11 H 0.004900 12 C -0.168956 13 H 0.022906 14 C 0.064493 15 H 0.003668 16 H 0.004936 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072952 2 H 0.000000 3 H 0.000000 4 C -0.146052 5 H 0.000000 6 C 0.073104 7 H 0.000000 8 H 0.000000 9 C 0.072949 10 H 0.000000 11 H 0.000000 12 C -0.146050 13 H 0.000000 14 C 0.073097 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8231 YY= -35.7152 ZZ= -36.1433 XY= 0.0016 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1786 ZZ= 2.7506 XY= 0.0016 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0005 ZZZ= 1.4128 XYY= 0.0011 XXY= 0.0003 XXZ= -2.2467 XZZ= -0.0006 YZZ= 0.0003 YYZ= -1.4199 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1437 YYYY= -307.7711 ZZZZ= -89.1436 XXXY= 0.0119 XXXZ= 0.0003 YYYX= -0.0051 YYYZ= 0.0005 ZZZX= -0.0006 ZZZY= 0.0000 XXYY= -116.4685 XXZZ= -75.9902 YYZZ= -68.2326 XXYZ= 0.0010 YYXZ= -0.0006 ZZXY= 0.0062 N-N= 2.288344085936D+02 E-N=-9.960142670079D+02 KE= 2.312133564276D+02 Exact polarizability: 63.740 0.005 74.233 0.000 0.000 50.336 Approx polarizability: 59.555 0.006 74.152 -0.001 0.000 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1095 -0.0007 -0.0007 0.0005 1.7194 2.3084 Low frequencies --- 4.6293 155.3437 382.0939 ****** 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 -- -840.1095 155.3437 382.0939 Red. masses -- 8.4523 2.2248 5.3936 Frc consts -- 3.5148 0.0316 0.4639 IR Inten -- 1.6262 0.0000 0.0608 Raman Activ -- 27.0148 0.1936 41.9877 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3146 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 3 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 4 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 5 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 7 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 8 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 9 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 10 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 11 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 12 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 13 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 14 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 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 -- 395.2849 441.9501 459.3111 Red. masses -- 4.5466 2.1413 2.1530 Frc consts -- 0.4186 0.2464 0.2676 IR Inten -- 0.0000 12.2376 0.0086 Raman Activ -- 21.0750 18.1619 1.7799 Depolar (P) -- 0.7500 0.7500 0.1203 Depolar (U) -- 0.8571 0.8571 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 0.08 0.00 0.09 -0.07 0.04 -0.05 2 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.02 -0.12 3 1 0.22 0.16 0.04 0.24 -0.06 0.09 -0.18 0.18 -0.06 4 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.14 0.00 0.11 5 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.48 0.00 0.17 6 6 -0.21 0.16 -0.04 0.08 0.00 0.09 -0.07 -0.04 -0.05 7 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.03 0.02 -0.12 8 1 -0.22 0.17 -0.04 0.24 0.06 0.09 -0.18 -0.18 -0.06 9 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 0.07 -0.05 -0.05 10 1 -0.22 -0.16 0.04 0.24 -0.06 -0.09 0.17 -0.22 -0.06 11 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.15 12 6 0.00 -0.14 0.00 -0.15 0.00 0.01 -0.13 0.00 0.12 13 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.46 0.00 0.18 14 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.07 0.05 -0.05 15 1 0.22 -0.17 -0.04 0.24 0.06 -0.09 0.17 0.22 -0.06 16 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.15 7 8 9 A A A Frequencies -- 459.8272 494.2505 858.5318 Red. masses -- 1.7186 1.8143 1.4370 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.7482 0.0413 0.1268 Raman Activ -- 0.6533 8.1962 5.1453 Depolar (P) -- 0.7436 0.1997 0.7299 Depolar (U) -- 0.8530 0.3329 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 2 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 3 1 0.08 0.37 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 4 6 -0.02 0.00 0.13 0.10 0.00 -0.08 0.13 0.00 0.00 5 1 -0.11 0.00 0.11 0.31 0.00 -0.04 -0.23 0.00 -0.07 6 6 0.01 -0.09 -0.03 -0.05 0.09 0.02 0.00 0.04 0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.08 -0.37 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 9 6 0.02 0.08 0.03 0.05 0.08 0.02 0.00 0.04 0.01 10 1 0.10 0.35 0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 -0.04 -0.04 0.27 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 -0.15 0.00 -0.09 -0.31 0.00 -0.04 0.23 0.00 -0.07 14 6 0.02 -0.08 0.03 0.05 -0.08 0.02 0.00 -0.03 0.01 15 1 0.10 -0.35 0.05 0.12 -0.32 0.04 -0.21 0.08 0.01 16 1 -0.04 0.04 0.27 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4405 872.1299 886.1223 Red. masses -- 1.2607 1.4579 1.0880 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.8393 71.9165 7.4782 Raman Activ -- 1.1281 6.2419 0.6315 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.03 0.03 -0.02 0.01 -0.02 0.03 2 1 -0.29 0.06 0.04 0.38 -0.01 0.04 -0.37 -0.07 -0.20 3 1 -0.37 -0.12 -0.03 -0.12 -0.02 -0.02 0.18 0.18 0.01 4 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.06 0.00 0.39 0.00 0.09 0.00 0.09 0.00 6 6 0.04 -0.03 0.03 0.03 -0.03 -0.02 -0.01 -0.02 -0.03 7 1 0.29 0.06 -0.04 0.38 0.01 0.04 0.37 -0.07 0.20 8 1 0.37 -0.12 0.03 -0.13 0.02 -0.02 -0.18 0.18 -0.02 9 6 -0.04 -0.03 0.03 0.03 0.03 0.02 0.01 -0.02 -0.03 10 1 -0.37 -0.12 0.03 -0.12 -0.02 0.02 0.18 0.18 -0.01 11 1 -0.28 0.06 -0.05 0.38 -0.01 -0.04 -0.37 -0.07 0.20 12 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.06 0.00 0.39 0.00 -0.09 0.00 0.09 0.00 14 6 0.04 -0.03 -0.03 0.03 -0.03 0.02 -0.01 -0.02 0.03 15 1 0.37 -0.12 -0.03 -0.13 0.02 0.02 -0.18 0.18 0.02 16 1 0.29 0.06 0.04 0.38 0.01 -0.04 0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2947 1085.2845 1105.8114 Red. masses -- 1.2297 1.0422 1.8288 Frc consts -- 0.6977 0.7233 1.3176 IR Inten -- 0.0000 0.0000 2.6462 Raman Activ -- 0.7772 3.8324 7.1732 Depolar (P) -- 0.7500 0.7500 0.0470 Depolar (U) -- 0.8571 0.8571 0.0897 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 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 3 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 5 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 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 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 9 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 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 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 13 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 14 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 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 -- 1119.3266 1131.1043 1160.7524 Red. masses -- 1.0766 1.9136 1.2594 Frc consts -- 0.7947 1.4425 0.9997 IR Inten -- 0.2042 26.4242 0.1528 Raman Activ -- 0.0001 0.1136 19.2669 Depolar (P) -- 0.7385 0.7500 0.3208 Depolar (U) -- 0.8496 0.8571 0.4857 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 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 3 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 4 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 5 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 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 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 9 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 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 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 13 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 14 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 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 -- 1162.5965 1188.2001 1198.2687 Red. masses -- 1.2209 1.2187 1.2364 Frc consts -- 0.9723 1.0137 1.0460 IR Inten -- 31.5640 0.0000 0.0000 Raman Activ -- 2.9805 5.4087 6.9402 Depolar (P) -- 0.7500 0.1484 0.7500 Depolar (U) -- 0.8571 0.2585 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 2 1 0.35 -0.07 0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 3 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 4 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 0.01 0.00 5 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 6 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 7 1 0.35 0.07 0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 8 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 9 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 10 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 11 1 0.35 -0.07 -0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 12 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 13 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 14 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 15 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 16 1 0.35 0.07 -0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5717 1396.4865 1403.0976 Red. masses -- 1.2707 1.4488 2.0927 Frc consts -- 1.1117 1.6647 2.4273 IR Inten -- 20.3568 3.5420 2.1011 Raman Activ -- 3.2404 7.0449 2.6203 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 2 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 3 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 5 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 8 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 9 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 13 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 14 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 15 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.42 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 -- 1417.6599 1423.5178 1582.9896 Red. masses -- 1.8754 1.3470 1.3354 Frc consts -- 2.2207 1.6083 1.9715 IR Inten -- 0.1058 0.0000 10.4120 Raman Activ -- 9.9339 8.8422 0.0171 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0951 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 2 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 3 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 4 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 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 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 9 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 15 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7595 1671.4532 1687.0632 Red. masses -- 1.1984 1.2690 1.5048 Frc consts -- 1.8070 2.0888 2.5234 IR Inten -- 0.0000 0.5782 0.0947 Raman Activ -- 9.3326 3.5436 23.3758 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 -0.02 -0.07 -0.02 2 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 0.06 0.06 0.24 3 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 0.09 0.31 -0.05 4 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 0.10 0.00 5 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.00 6 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 0.02 -0.08 0.03 7 1 0.03 0.19 -0.30 0.03 0.16 -0.33 -0.06 0.09 -0.30 8 1 -0.05 0.26 0.03 -0.04 0.32 0.06 -0.10 0.36 0.06 9 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 -0.02 -0.08 0.03 10 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 0.10 0.36 0.06 11 1 0.03 -0.19 0.30 0.03 -0.16 0.33 0.06 0.09 -0.29 12 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 0.10 0.00 13 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 14 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 0.02 -0.07 -0.02 15 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 -0.09 0.31 -0.05 16 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 -0.06 0.06 0.25 31 32 33 A A A Frequencies -- 1687.1739 1747.4809 3301.9535 Red. masses -- 1.2410 2.8529 1.0709 Frc consts -- 2.0814 5.1328 6.8791 IR Inten -- 8.4283 0.0000 0.3750 Raman Activ -- 10.5950 22.1477 20.6318 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.04 -0.02 0.12 0.03 0.00 -0.02 -0.01 2 1 -0.01 0.16 0.35 -0.01 0.00 -0.20 0.05 0.22 -0.13 3 1 0.07 0.34 -0.06 -0.01 -0.30 0.08 0.00 0.01 0.19 4 6 -0.02 0.01 0.03 0.00 -0.22 0.00 0.01 0.00 -0.04 5 1 0.00 -0.02 0.04 0.00 0.38 0.00 -0.09 0.00 0.53 6 6 0.01 0.05 -0.04 0.02 0.12 -0.03 0.00 0.02 -0.01 7 1 -0.02 -0.15 0.31 0.01 0.00 0.20 0.05 -0.22 -0.13 8 1 0.06 -0.30 -0.06 0.01 -0.30 -0.07 0.00 -0.01 0.19 9 6 -0.01 0.05 -0.04 0.02 -0.12 0.03 0.00 -0.02 0.01 10 1 -0.06 -0.30 -0.06 0.01 0.30 0.08 0.00 0.01 -0.19 11 1 0.02 -0.15 0.31 0.01 0.00 -0.20 0.05 0.22 0.13 12 6 0.02 0.01 0.03 0.00 0.22 0.00 0.01 0.00 0.04 13 1 0.00 -0.02 0.04 0.00 -0.38 0.00 -0.09 0.00 -0.53 14 6 0.00 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 0.02 0.01 15 1 -0.07 0.34 -0.06 -0.01 0.30 -0.08 0.00 -0.01 -0.19 16 1 0.01 0.16 0.35 -0.01 0.00 0.20 0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.7633 3307.2529 3308.8754 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8059 6.9701 6.9375 IR Inten -- 0.0002 27.4487 31.0921 Raman Activ -- 26.9619 77.6168 2.1854 Depolar (P) -- 0.7500 0.7011 0.7500 Depolar (U) -- 0.8571 0.8243 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 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 3 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 4 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 5 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 7 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 9 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 10 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 13 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.41 14 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 15 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4079 3324.5408 3379.6915 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8452 6.9314 7.5040 IR Inten -- 30.9231 1.1195 0.0000 Raman Activ -- 0.2641 361.8651 23.5193 Depolar (P) -- 0.7496 0.0785 0.7500 Depolar (U) -- 0.8569 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 2 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 3 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 6 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 9 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 14 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.7926 3396.7271 3403.5520 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6025 IR Inten -- 1.5872 12.5915 40.0916 Raman Activ -- 36.0692 92.0705 97.8562 Depolar (P) -- 0.7500 0.7500 0.6029 Depolar (U) -- 0.8571 0.8571 0.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 2 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 3 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 9 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 10 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 14 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 15 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 397.96299 480.10548 758.18545 X 1.00000 0.00014 0.00000 Y -0.00014 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18041 0.11424 Rotational constants (GHZ): 4.53495 3.75905 2.38034 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.7 (Joules/Mol) 95.30202 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.50 549.75 568.73 635.87 660.85 (Kelvin) 661.59 711.12 1235.23 1245.17 1254.80 1274.93 1411.86 1561.48 1591.01 1610.46 1627.40 1670.06 1672.71 1709.55 1724.04 1753.25 2009.23 2018.74 2039.69 2048.12 2277.57 2301.69 2404.85 2427.30 2427.46 2514.23 4750.77 4751.93 4758.39 4760.73 4773.00 4783.27 4862.62 4868.52 4887.13 4896.95 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.559 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.597 8.939 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257546D-56 -56.589145 -130.301322 Total V=0 0.185200D+14 13.267640 30.549870 Vib (Bot) 0.646746D-69 -69.189266 -159.314173 Vib (Bot) 1 0.130325D+01 0.115026 0.264858 Vib (Bot) 2 0.472503D+00 -0.325596 -0.749711 Vib (Bot) 3 0.452457D+00 -0.344423 -0.793063 Vib (Bot) 4 0.390548D+00 -0.408326 -0.940206 Vib (Bot) 5 0.370522D+00 -0.431186 -0.992842 Vib (Bot) 6 0.369948D+00 -0.431859 -0.994392 Vib (Bot) 7 0.334223D+00 -0.475964 -1.095947 Vib (V=0) 0.465071D+01 0.667519 1.537019 Vib (V=0) 1 0.189587D+01 0.277808 0.639677 Vib (V=0) 2 0.118794D+01 0.074794 0.172219 Vib (V=0) 3 0.117433D+01 0.069789 0.160695 Vib (V=0) 4 0.113445D+01 0.054786 0.126148 Vib (V=0) 5 0.112232D+01 0.050118 0.115401 Vib (V=0) 6 0.112198D+01 0.049986 0.115097 Vib (V=0) 7 0.110142D+01 0.041953 0.096600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136246D+06 5.134324 11.822217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027812 0.000006430 -0.000006309 2 1 -0.000002808 0.000002527 0.000002882 3 1 0.000007078 0.000008723 0.000010046 4 6 0.000012015 -0.000033513 0.000015829 5 1 0.000006088 -0.000006478 0.000005975 6 6 -0.000006633 -0.000006356 -0.000023921 7 1 0.000002012 0.000009455 -0.000008263 8 1 -0.000004966 0.000007437 -0.000002295 9 6 0.000022895 0.000016485 -0.000007732 10 1 -0.000008260 0.000001550 -0.000014808 11 1 0.000007438 0.000001937 0.000006243 12 6 0.000003725 -0.000016490 0.000023216 13 1 -0.000014887 -0.000009334 -0.000000973 14 6 0.000019978 0.000013395 -0.000000231 15 1 -0.000017099 -0.000002752 -0.000004343 16 1 0.000001238 0.000006985 0.000004684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033513 RMS 0.000012066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030547 RMS 0.000007897 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 --- -0.07805 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04998 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06914 0.07538 Eigenvalues --- 0.08521 0.08742 0.10157 0.13076 0.13196 Eigenvalues --- 0.14244 0.16304 0.22103 0.38556 0.38610 Eigenvalues --- 0.38962 0.39085 0.39272 0.39607 0.39766 Eigenvalues --- 0.39802 0.39880 0.40182 0.40262 0.48012 Eigenvalues --- 0.48496 0.57769 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R6 1 0.55519 -0.55517 -0.15002 0.15002 0.15001 R14 D33 D3 D41 D20 1 -0.15000 0.11750 -0.11749 0.11739 -0.11737 Angle between quadratic step and forces= 71.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052421 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R2 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R3 2.61064 -0.00003 0.00000 -0.00009 -0.00009 2.61055 R4 4.04362 0.00001 0.00000 0.00036 0.00036 4.04398 R5 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R6 2.61061 -0.00003 0.00000 -0.00006 -0.00006 2.61055 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 4.04357 0.00001 0.00000 0.00041 0.00041 4.04398 R10 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61064 -0.00003 0.00000 -0.00009 -0.00009 2.61055 R13 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R14 2.61057 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R15 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 2.00156 0.00000 0.00000 0.00009 0.00009 2.00165 A2 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A3 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A4 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A5 1.59523 -0.00001 0.00000 -0.00010 -0.00010 1.59512 A6 1.80451 0.00000 0.00000 -0.00010 -0.00010 1.80442 A7 2.04999 -0.00001 0.00000 -0.00009 -0.00009 2.04989 A8 2.12360 0.00002 0.00000 0.00019 0.00019 2.12379 A9 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04989 A10 2.08824 0.00000 0.00000 -0.00014 -0.00014 2.08810 A11 2.07425 0.00000 0.00000 0.00013 0.00013 2.07439 A12 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A13 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A14 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A15 1.59527 0.00000 0.00000 -0.00014 -0.00014 1.59512 A16 1.59520 -0.00001 0.00000 -0.00008 -0.00008 1.59512 A17 1.76409 0.00001 0.00000 -0.00003 -0.00003 1.76406 A18 1.80452 0.00000 0.00000 -0.00010 -0.00010 1.80442 A19 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 A20 2.07442 0.00000 0.00000 -0.00003 -0.00003 2.07439 A21 2.08801 0.00000 0.00000 0.00009 0.00009 2.08810 A22 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A23 2.12371 0.00001 0.00000 0.00008 0.00008 2.12379 A24 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59545 -0.00001 0.00000 -0.00033 -0.00033 1.59512 A27 1.76390 0.00001 0.00000 0.00016 0.00016 1.76406 A28 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A29 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A30 2.00157 0.00000 0.00000 0.00008 0.00008 2.00165 D1 -0.30362 0.00000 0.00000 -0.00017 -0.00017 -0.30379 D2 -3.07175 0.00000 0.00000 -0.00019 -0.00019 -3.07194 D3 -2.91354 -0.00001 0.00000 -0.00049 -0.00049 -2.91404 D4 0.60151 -0.00001 0.00000 -0.00052 -0.00052 0.60100 D5 1.63832 0.00000 0.00000 -0.00032 -0.00032 1.63801 D6 -1.12981 0.00001 0.00000 -0.00034 -0.00034 -1.13015 D7 2.17001 0.00000 0.00000 0.00069 0.00069 2.17070 D8 -2.01644 0.00000 0.00000 0.00064 0.00064 -2.01580 D9 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D10 -2.09744 0.00000 0.00000 0.00076 0.00076 -2.09669 D11 -0.00071 0.00000 0.00000 0.00071 0.00071 0.00000 D12 2.01507 0.00000 0.00000 0.00073 0.00073 2.01580 D13 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D14 2.09601 0.00000 0.00000 0.00068 0.00068 2.09669 D15 -2.17140 0.00000 0.00000 0.00070 0.00070 -2.17070 D16 3.07235 -0.00001 0.00000 -0.00040 -0.00040 3.07194 D17 -0.60071 -0.00001 0.00000 -0.00029 -0.00029 -0.60100 D18 1.13056 -0.00001 0.00000 -0.00041 -0.00041 1.13015 D19 0.30421 0.00000 0.00000 -0.00043 -0.00043 0.30379 D20 2.91435 0.00000 0.00000 -0.00031 -0.00031 2.91404 D21 -1.63757 0.00000 0.00000 -0.00044 -0.00044 -1.63801 D22 -2.09765 0.00000 0.00000 0.00096 0.00096 -2.09669 D23 2.16977 0.00000 0.00000 0.00093 0.00093 2.17070 D24 -0.00089 0.00000 0.00000 0.00089 0.00089 0.00000 D25 2.01471 0.00001 0.00000 0.00109 0.00109 2.01580 D26 -0.00105 0.00000 0.00000 0.00105 0.00105 0.00000 D27 -2.17171 0.00001 0.00000 0.00101 0.00101 -2.17070 D28 -0.00106 0.00000 0.00000 0.00106 0.00106 0.00000 D29 -2.01682 0.00000 0.00000 0.00103 0.00103 -2.01580 D30 2.09570 0.00000 0.00000 0.00099 0.00099 2.09669 D31 1.63848 0.00000 0.00000 -0.00047 -0.00047 1.63801 D32 -1.12968 0.00001 0.00000 -0.00046 -0.00046 -1.13015 D33 -2.91339 -0.00001 0.00000 -0.00064 -0.00064 -2.91404 D34 0.60163 0.00000 0.00000 -0.00063 -0.00063 0.60100 D35 -0.30339 -0.00001 0.00000 -0.00040 -0.00040 -0.30379 D36 -3.07155 0.00000 0.00000 -0.00039 -0.00039 -3.07194 D37 1.13043 -0.00001 0.00000 -0.00028 -0.00028 1.13015 D38 -0.60108 0.00001 0.00000 0.00009 0.00009 -0.60100 D39 3.07205 0.00000 0.00000 -0.00010 -0.00010 3.07194 D40 -1.63774 0.00000 0.00000 -0.00026 -0.00026 -1.63801 D41 2.91393 0.00001 0.00000 0.00011 0.00011 2.91404 D42 0.30387 0.00000 0.00000 -0.00008 -0.00008 0.30379 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001671 0.001800 YES RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-4.845339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3815 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1398 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1398 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3815 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3815 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6808 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.6373 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.0778 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8525 -DE/DX = 0.0 ! ! A5 A(3,1,14) 91.3999 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.391 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4556 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.6732 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.4551 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.6471 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8459 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3855 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6832 -DE/DX = 0.0 ! ! A14 A(7,6,9) 101.0696 -DE/DX = 0.0 ! ! A15 A(8,6,9) 91.402 -DE/DX = 0.0 ! ! A16 A(6,9,10) 91.3985 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.0751 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.3914 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6829 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8555 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6343 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4542 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.6798 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4509 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3849 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.4128 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.0642 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8511 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6415 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6817 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -17.3963 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.9985 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -166.9336 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 34.4642 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.869 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7331 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 124.3322 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -115.5335 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -0.0382 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -120.1747 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -0.0404 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 115.4549 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -0.0417 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.0926 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.4121 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 176.0324 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -34.4179 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.7765 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 17.4302 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 166.9798 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.8257 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.1867 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.3187 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -0.0509 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 115.4343 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -0.0604 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -124.43 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -0.0609 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -115.5555 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 120.0749 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.878 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.7262 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.9251 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4708 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.3828 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -175.987 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.769 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4395 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 176.0152 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.8358 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9557 -DE/DX = 0.0 ! ! 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 9 00:11:05 2013.