Entering Link 1 = C:\G09W\l1.exe PID= 1836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_opt_freq_QST2-fail.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- Boat TS HF 3-21G optimisation frequency QST2 fail ------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.23529 1.35294 0. C -3.14927 0.67959 0.31522 C -1.82283 1.30307 0.67395 C -0.73527 0.96444 -0.38115 C 0.59112 1.58805 -0.02248 C 1.67721 0.9148 0.29273 H -5.15202 0.8596 -0.26145 H -3.16954 -0.39715 0.311 H 0.61131 2.66479 -0.01834 H 1.69575 -0.15967 0.29997 H 2.59391 1.40822 0.55412 H -4.25376 2.42741 -0.00717 H -1.48894 0.93495 1.6391 H -1.92829 2.38001 0.75002 H -0.62974 -0.11249 -0.45716 H -1.06922 1.33247 -1.34631 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.65236 1.07603 -1.25379 C 2.97876 1.69964 -0.89512 C 4.06484 1.02638 -0.57991 C -1.84766 1.46453 -0.87264 C -0.76164 0.79117 -0.55742 C 0.5648 1.41466 -0.19869 H 1.31841 1.44405 -2.21895 H 2.99895 2.77638 -0.89098 H -0.78191 -0.28556 -0.56164 H 0.45934 2.49159 -0.12262 H 0.89869 1.04654 0.76646 H 1.7579 -0.0009 -1.3298 H 4.98155 1.51981 -0.31852 H 4.08338 -0.04808 -0.57267 H -1.86612 2.539 -0.87982 H -2.76439 0.97118 -1.13409 Iteration 1 RMS(Cart)= 0.14540769 RMS(Int)= 1.08141450 Iteration 2 RMS(Cart)= 0.13097794 RMS(Int)= 1.04030595 Iteration 3 RMS(Cart)= 0.10898333 RMS(Int)= 1.00838702 Iteration 4 RMS(Cart)= 0.08931494 RMS(Int)= 0.98476006 Iteration 5 RMS(Cart)= 0.07073114 RMS(Int)= 0.96657972 Iteration 6 RMS(Cart)= 0.06404705 RMS(Int)= 0.95239224 Iteration 7 RMS(Cart)= 0.05759126 RMS(Int)= 0.94168001 Iteration 8 RMS(Cart)= 0.05391440 RMS(Int)= 0.93303462 Iteration 9 RMS(Cart)= 0.05117643 RMS(Int)= 0.92641484 Iteration 10 RMS(Cart)= 0.04835974 RMS(Int)= 0.92179599 Iteration 11 RMS(Cart)= 0.05477537 RMS(Int)= 0.90173524 Iteration 12 RMS(Cart)= 0.04417848 RMS(Int)= 0.89093188 Iteration 13 RMS(Cart)= 0.04877021 RMS(Int)= 0.86277750 Iteration 14 RMS(Cart)= 0.04491336 RMS(Int)= 0.84543791 Iteration 15 RMS(Cart)= 0.04152443 RMS(Int)= 0.83462817 Iteration 16 RMS(Cart)= 0.04249592 RMS(Int)= 0.82717179 Iteration 17 RMS(Cart)= 0.01435496 RMS(Int)= 0.82233597 Iteration 18 RMS(Cart)= 0.00711421 RMS(Int)= 0.81873071 Iteration 19 RMS(Cart)= 0.00490910 RMS(Int)= 0.81590405 Iteration 20 RMS(Cart)= 0.00376729 RMS(Int)= 0.81363882 Iteration 21 RMS(Cart)= 0.00301120 RMS(Int)= 0.81180497 Iteration 22 RMS(Cart)= 0.00244310 RMS(Int)= 0.81031321 Iteration 23 RMS(Cart)= 0.00199317 RMS(Int)= 0.80909689 Iteration 24 RMS(Cart)= 0.00162944 RMS(Int)= 0.80810396 Iteration 25 RMS(Cart)= 0.00133303 RMS(Int)= 0.80729286 Iteration 26 RMS(Cart)= 0.00109078 RMS(Int)= 0.80663003 Iteration 27 RMS(Cart)= 0.00089258 RMS(Int)= 0.80608824 Iteration 28 RMS(Cart)= 0.00073037 RMS(Int)= 0.80564531 Iteration 29 RMS(Cart)= 0.00059760 RMS(Int)= 0.80528316 Iteration 30 RMS(Cart)= 0.00048895 RMS(Int)= 0.80498704 Iteration 31 RMS(Cart)= 0.00040003 RMS(Int)= 0.80474488 Iteration 32 RMS(Cart)= 0.00032727 RMS(Int)= 0.80454684 Iteration 33 RMS(Cart)= 0.00026773 RMS(Int)= 0.80438488 Iteration 34 RMS(Cart)= 0.00021902 RMS(Int)= 0.80425243 Iteration 35 RMS(Cart)= 0.00017917 RMS(Int)= 0.80414409 Iteration 36 RMS(Cart)= 0.00014657 RMS(Int)= 0.80405549 Iteration 37 RMS(Cart)= 0.00011990 RMS(Int)= 0.80398301 Iteration 38 RMS(Cart)= 0.00009808 RMS(Int)= 0.80392374 Iteration 39 RMS(Cart)= 0.00008023 RMS(Int)= 0.80387526 Iteration 40 RMS(Cart)= 0.00006562 RMS(Int)= 0.80383560 Iteration 41 RMS(Cart)= 0.00005368 RMS(Int)= 0.80380317 Iteration 42 RMS(Cart)= 0.00004391 RMS(Int)= 0.80377663 Iteration 43 RMS(Cart)= 0.00003592 RMS(Int)= 0.80375493 Iteration 44 RMS(Cart)= 0.00002938 RMS(Int)= 0.80373718 Iteration 45 RMS(Cart)= 0.00002403 RMS(Int)= 0.80372266 Iteration 46 RMS(Cart)= 0.00001966 RMS(Int)= 0.80371079 Iteration 47 RMS(Cart)= 0.00001608 RMS(Int)= 0.80370107 Iteration 48 RMS(Cart)= 0.00001315 RMS(Int)= 0.80369313 Iteration 49 RMS(Cart)= 0.00001076 RMS(Int)= 0.80368663 Iteration 50 RMS(Cart)= 0.00000880 RMS(Int)= 0.80368131 Iteration 51 RMS(Cart)= 0.00000720 RMS(Int)= 0.80367697 Iteration 52 RMS(Cart)= 0.00000589 RMS(Int)= 0.80367341 Iteration 53 RMS(Cart)= 0.00000482 RMS(Int)= 0.80367050 Iteration 54 RMS(Cart)= 0.00000394 RMS(Int)= 0.80366812 Iteration 55 RMS(Cart)= 0.00000322 RMS(Int)= 0.80366617 Iteration 56 RMS(Cart)= 0.00000264 RMS(Int)= 0.80366458 Iteration 57 RMS(Cart)= 0.00000216 RMS(Int)= 0.80366328 Iteration 58 RMS(Cart)= 0.00000176 RMS(Int)= 0.80366221 Iteration 59 RMS(Cart)= 0.00000144 RMS(Int)= 0.80366134 Iteration 60 RMS(Cart)= 0.00000118 RMS(Int)= 0.80366063 Iteration 61 RMS(Cart)= 0.00000097 RMS(Int)= 0.80366005 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.80365957 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.80365918 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.80365886 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.80365860 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.80365839 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.80365821 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.80365807 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.80365795 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.80365786 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.7159 0.1822 0.2288 1.2559 2 11.2173 7.0397 -4.1416 -4.1776 1.0087 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8515 2.7159 -0.1822 -0.1355 0.7441 6 2.0351 2.0351 0.0000 0.0000 7 2.9341 7.0397 4.1416 4.1056 0.9913 8 2.0515 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.7159 -0.1822 -0.1355 0.7441 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0515 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.7159 0.1822 0.2288 1.2559 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5126 0.9719 0.7154 0.4593 0.6420 18 2.1270 1.9135 -0.1038 -0.2135 2.0576 19 2.1262 2.2609 -0.1035 0.1347 -1.3014 20 2.5477 2.1710 -0.3284 -0.3767 1.1474 21 1.6622 1.6191 0.1237 -0.0430 -0.3478 22 2.0300 2.1088 -0.0751 0.0788 -1.0497 23 2.1784 2.2053 0.0000 0.0269 24 2.0887 1.9898 -0.0364 -0.0989 2.7205 25 2.0159 1.9897 0.0364 -0.0262 -0.7203 26 1.9434 0.9718 -0.7155 -0.9716 1.3580 27 1.9194 1.9135 0.1038 -0.0060 -0.0575 28 1.9192 2.2609 0.1035 0.3417 3.3013 29 1.8910 2.1710 0.3283 0.2800 0.8527 30 1.9095 1.6192 -0.1236 -0.2903 2.3481 31 1.8799 2.1088 0.0751 0.2289 3.0498 32 1.9434 0.9719 -0.7154 -0.9715 1.3580 33 1.9095 1.6191 -0.1237 -0.2904 2.3478 34 1.8910 2.1710 0.3284 0.2800 0.8526 35 1.9192 2.2609 0.1035 0.3417 3.3014 36 1.9194 1.9135 0.1038 -0.0060 -0.0576 37 1.8799 2.1088 0.0751 0.2289 3.0497 38 2.1784 2.2053 0.0000 0.0269 39 2.0160 1.9898 0.0364 -0.0262 -0.7205 40 2.0887 1.9897 -0.0364 -0.0989 2.7203 41 0.5125 0.9718 0.7155 0.4593 0.6420 42 1.6622 1.6192 0.1236 -0.0430 -0.3481 43 2.5477 2.1710 -0.3283 -0.3767 1.1473 44 2.1262 2.2609 -0.1035 0.1347 -1.3013 45 2.1270 1.9135 -0.1038 -0.2135 2.0575 46 2.0300 2.1088 -0.0751 0.0788 -1.0498 47 0.4684 1.0499 0.7664 0.5815 0.7587 48 -2.6545 -1.5984 0.7660 1.0562 1.3788 49 3.1261 3.1242 -2.6559 -0.0019 0.0007 50 0.0032 0.4760 0.4853 0.4728 0.9742 51 -0.0185 -0.0116 -0.0500 0.0068 -0.1366 52 -3.1414 -2.6599 3.0913 0.4815 0.1558 53 3.1415 3.1415 0.0000 0.0000 54 0.4106 0.7397 0.3029 0.3291 1.0865 55 -2.3578 -1.5451 0.6646 0.8127 1.2229 56 2.3576 1.5449 -0.6646 -0.8127 1.2229 57 -0.3734 -0.8570 -0.3617 -0.4836 1.3371 58 3.1414 3.1415 0.0000 0.0000 59 -0.4107 -0.7398 -0.3029 -0.3291 1.0865 60 3.1415 3.1415 0.0000 0.0000 61 0.3732 0.8568 0.3617 0.4836 1.3371 62 -2.0011 -1.0499 0.7663 0.9512 1.2412 63 2.1858 -3.1242 -2.6559 -5.3100 1.9993 64 0.1184 0.0116 -0.0500 -0.1068 2.1367 65 1.1226 1.5983 0.7660 0.4758 0.6211 66 -0.9738 -0.4760 0.4853 0.4978 1.0258 67 -3.0411 2.6598 3.0913 5.7010 1.8442 68 3.1415 3.1415 0.0000 0.0000 69 -1.0165 -0.7398 0.3029 0.2767 0.9135 70 1.0284 1.5449 0.6646 0.5164 0.7771 71 -1.0286 -1.5451 -0.6646 -0.5164 0.7771 72 1.0965 0.8568 -0.3617 -0.2397 0.6629 73 3.1415 3.1415 0.0000 0.0000 74 1.0163 0.7397 -0.3029 -0.2767 0.9135 75 3.1415 3.1415 0.0000 0.0000 76 -1.0967 -0.8570 0.3617 0.2397 0.6629 77 2.0011 1.0499 -0.7664 -0.9512 1.2413 78 -1.1225 -1.5984 -0.7660 -0.4758 0.6212 79 -0.1184 -0.0116 0.0500 0.1068 2.1366 80 3.0411 -2.6599 -3.0913 -5.7010 1.8442 81 -2.1857 3.1242 2.6559 5.3099 1.9993 82 0.9738 0.4760 -0.4853 -0.4978 1.0258 83 -0.4684 -1.0499 -0.7663 -0.5815 0.7588 84 0.0184 0.0116 0.0500 -0.0068 -0.1367 85 -3.1261 -3.1242 2.6559 0.0019 0.0007 86 2.6545 1.5983 -0.7660 -1.0562 1.3789 87 3.1414 2.6598 -3.0913 -0.4816 0.1558 88 -0.0032 -0.4760 -0.4853 -0.4728 0.9742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4372 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7253 5.9359 1.5526 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4372 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7253 1.5526 5.9359 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4372 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4372 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.6851 29.3693 111.35 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.6338 121.8655 109.9762 estimate D2E/DX2 ! ! A3 A(2,1,12) 129.5399 121.8234 109.9644 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.3872 145.9732 108.3459 estimate D2E/DX2 ! ! A5 A(6,1,12) 92.7704 95.235 109.408 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.8255 116.3109 107.7095 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.3568 124.8135 124.813 estimate D2E/DX2 ! ! A8 A(1,2,8) 114.0043 119.6733 115.5056 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0041 115.5054 119.6735 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.6802 111.3505 29.3645 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.6337 109.9757 121.8656 estimate D2E/DX2 ! ! A12 A(2,3,14) 129.5399 109.964 121.8234 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.387 108.3466 145.97 estimate D2E/DX2 ! ! A14 A(4,3,14) 92.7735 109.4072 95.2392 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.8255 107.7101 116.3109 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.6851 111.35 29.3693 estimate D2E/DX2 ! ! A17 A(3,4,15) 92.7704 109.408 95.235 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.3872 108.3459 145.9732 estimate D2E/DX2 ! ! A19 A(5,4,15) 129.5399 109.9644 121.8234 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.6338 109.9762 121.8655 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.8255 107.7095 116.3109 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.3568 124.813 124.8135 estimate D2E/DX2 ! ! A23 A(4,5,9) 114.0043 115.5056 119.6733 estimate D2E/DX2 ! ! A24 A(6,5,9) 114.0041 119.6735 115.5054 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.6802 29.3645 111.3505 estimate D2E/DX2 ! ! A26 A(1,6,10) 92.7735 95.2392 109.4072 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.387 145.97 108.3466 estimate D2E/DX2 ! ! A28 A(5,6,10) 129.5399 121.8234 109.964 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.6337 121.8656 109.9757 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.8255 116.3109 107.7101 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.154 26.8384 114.6557 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -91.5792 -152.0932 -64.3171 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.0037 179.1128 -125.2339 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 27.2705 0.1812 55.7933 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -0.6659 -1.0571 -6.7831 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -152.3991 -179.9887 174.2442 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 179.996 179.997 179.9938 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 42.38 23.5246 58.2324 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -88.5263 -135.0894 -58.9373 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 88.5151 135.0782 58.9251 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -49.1009 -21.3942 -62.8363 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 179.9928 179.9918 179.994 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -42.3882 -23.5309 -58.2439 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 179.9957 179.9967 179.9947 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 49.0895 21.3827 62.825 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -60.1549 -114.6538 -26.8391 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -179.0043 125.2349 -179.1137 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 0.6642 6.7839 1.0558 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 91.5783 64.3177 152.0938 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.271 -55.7936 -0.1808 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 152.3974 -174.2447 179.9887 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 179.996 179.9938 179.997 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -42.3882 -58.2439 -23.5309 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 88.5151 58.9251 135.0782 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -88.5263 -58.9373 -135.0894 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 49.0895 62.825 21.3827 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 179.9928 179.994 179.9918 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 42.38 58.2324 23.5246 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 179.9957 179.9947 179.9967 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -49.1009 -62.8363 -21.3942 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 60.154 114.6557 26.8384 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -91.5792 -64.3171 -152.0932 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -0.6659 -6.7831 -1.0571 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -152.3991 174.2442 -179.9887 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 179.0037 -125.2339 179.1128 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 27.2705 55.7933 0.1812 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -60.1549 -26.8391 -114.6538 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.6642 1.0558 6.7839 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -179.0043 -179.1137 125.235 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 91.5783 152.0938 64.3177 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 152.3974 179.9887 -174.2447 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -27.271 -0.1808 -55.7936 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 -3.104589 1.351992 -0.152072 2 6 0 -2.543112 0.730690 1.015949 3 6 0 -1.648828 1.342757 1.959971 4 6 0 -0.909354 0.924779 -1.667146 5 6 0 -0.015024 1.536938 -0.723228 6 6 0 0.546567 0.915727 0.444788 7 1 0 -3.725564 0.642264 -0.677393 8 1 0 -2.427754 -0.336733 0.931771 9 1 0 -0.130417 2.604362 -0.639101 10 1 0 0.418857 -0.089614 0.817269 11 1 0 1.167561 1.625510 0.970013 12 1 0 -2.976829 2.357357 -0.524470 13 1 0 -1.381789 0.627398 2.723016 14 1 0 -1.251218 2.346403 1.979035 15 1 0 -1.306904 -0.078891 -1.686134 16 1 0 -1.176489 1.640085 -2.430207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437201 0.000000 3 C 2.565161 1.437202 0.000000 4 C 2.701298 3.147354 3.725252 0.000000 5 C 3.147354 3.172697 3.147472 1.437201 0.000000 6 C 3.725252 3.147472 2.701461 2.565161 1.437202 7 H 1.079484 2.067225 3.429171 2.998410 3.817152 8 H 2.117691 1.076934 2.117690 3.263636 3.474325 9 H 3.263636 3.474325 3.263801 2.117691 1.076934 10 H 3.928424 3.079876 2.762748 2.994237 2.281897 11 H 4.425512 3.817317 2.998669 3.429170 2.067225 12 H 1.079704 2.281895 2.994236 2.762687 3.079754 13 H 3.429170 2.067225 1.079484 4.425512 3.817317 14 H 2.994237 2.281897 1.079705 3.928424 3.079876 15 H 2.762687 3.079754 3.928368 1.079704 2.281895 16 H 2.998410 3.817152 4.425514 1.079484 2.067225 6 7 8 9 10 6 C 0.000000 7 H 4.425514 0.000000 8 H 3.263801 2.287390 0.000000 9 H 2.117690 4.095897 4.049128 0.000000 10 H 1.079705 4.466081 2.859611 3.111305 0.000000 11 H 1.079484 5.255796 4.096114 2.287389 1.877641 12 H 3.928368 1.877640 3.111309 2.859408 4.395294 13 H 2.998669 4.129925 2.287389 4.096114 2.718144 14 H 2.762748 4.010372 3.111305 2.859611 3.173803 15 H 2.994236 2.718003 2.859408 3.111309 3.040623 16 H 3.429171 3.250506 4.095897 2.287390 4.010372 11 12 13 14 15 11 H 0.000000 12 H 4.465988 0.000000 13 H 3.250913 4.010371 0.000000 14 H 2.718144 3.040623 1.877641 0.000000 15 H 4.010371 3.173865 4.465988 4.395294 0.000000 16 H 4.129925 2.718003 5.255796 4.466081 1.877640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000053 1.350649 -1.282571 2 6 0 -0.640644 1.451233 -0.000021 3 6 0 -0.000053 1.350731 1.282590 4 6 0 -0.000053 -1.350649 -1.282571 5 6 0 0.640644 -1.451233 -0.000021 6 6 0 0.000053 -1.350731 1.282590 7 1 0 -0.737204 1.448440 -2.064987 8 1 0 -1.672076 1.141499 -0.000052 9 1 0 1.672076 -1.141499 -0.000052 10 1 0 -1.041862 -1.196988 1.520369 11 1 0 0.737375 -1.448581 2.064938 12 1 0 1.041990 1.196917 -1.520254 13 1 0 -0.737375 1.448581 2.064938 14 1 0 1.041862 1.196988 1.520369 15 1 0 -1.041990 -1.196917 -1.520254 16 1 0 0.737204 -1.448440 -2.064987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1148082 2.8547784 1.9060417 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2089796381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.514708104 A.U. after 11 cycles Convg = 0.2530D-08 -V/T = 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18558 -11.18526 -11.18476 -11.18460 -11.17844 Alpha occ. eigenvalues -- -11.17816 -1.05381 -1.02944 -0.92015 -0.89077 Alpha occ. eigenvalues -- -0.75183 -0.74844 -0.62881 -0.62853 -0.61482 Alpha occ. eigenvalues -- -0.60188 -0.52498 -0.51366 -0.51012 -0.50211 Alpha occ. eigenvalues -- -0.42484 -0.33000 -0.23324 Alpha virt. eigenvalues -- 0.05891 0.17792 0.22877 0.26158 0.28570 Alpha virt. eigenvalues -- 0.29114 0.33091 0.34325 0.35184 0.35672 Alpha virt. eigenvalues -- 0.39113 0.39131 0.43573 0.49472 0.49935 Alpha virt. eigenvalues -- 0.55960 0.56697 0.85989 0.86223 0.93344 Alpha virt. eigenvalues -- 0.94414 0.97181 1.00100 1.01405 1.01511 Alpha virt. eigenvalues -- 1.04704 1.05448 1.10294 1.10586 1.16211 Alpha virt. eigenvalues -- 1.19029 1.24931 1.28994 1.29942 1.33296 Alpha virt. eigenvalues -- 1.33997 1.34233 1.37330 1.37749 1.42306 Alpha virt. eigenvalues -- 1.42558 1.53621 1.54853 1.55723 1.57904 Alpha virt. eigenvalues -- 1.65568 1.78711 1.89772 2.00287 2.23403 Alpha virt. eigenvalues -- 2.23559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287528 0.436819 -0.073486 0.069259 -0.010020 -0.007980 2 C 0.436819 5.187347 0.436851 -0.010020 -0.019080 -0.010016 3 C -0.073486 0.436851 5.287511 -0.007980 -0.010016 0.069234 4 C 0.069259 -0.010020 -0.007980 5.287528 0.436819 -0.073486 5 C -0.010020 -0.019080 -0.010016 0.436819 5.187347 0.436851 6 C -0.007980 -0.010016 0.069234 -0.073486 0.436851 5.287511 7 H 0.386387 -0.064111 0.002928 -0.000557 0.000055 0.000001 8 H -0.048942 0.404766 -0.048941 0.000438 0.000302 0.000438 9 H 0.000438 0.000302 0.000438 -0.048942 0.404766 -0.048941 10 H 0.000025 0.000342 -0.000270 -0.000021 -0.029682 0.383867 11 H 0.000001 0.000055 -0.000556 0.002928 -0.064111 0.386388 12 H 0.383867 -0.029682 -0.000021 -0.000272 0.000342 0.000025 13 H 0.002928 -0.064111 0.386388 0.000001 0.000055 -0.000556 14 H -0.000021 -0.029682 0.383867 0.000025 0.000342 -0.000270 15 H -0.000272 0.000342 0.000025 0.383867 -0.029682 -0.000021 16 H -0.000557 0.000055 0.000001 0.386387 -0.064111 0.002928 7 8 9 10 11 12 1 C 0.386387 -0.048942 0.000438 0.000025 0.000001 0.383867 2 C -0.064111 0.404766 0.000302 0.000342 0.000055 -0.029682 3 C 0.002928 -0.048941 0.000438 -0.000270 -0.000556 -0.000021 4 C -0.000557 0.000438 -0.048942 -0.000021 0.002928 -0.000272 5 C 0.000055 0.000302 0.404766 -0.029682 -0.064111 0.000342 6 C 0.000001 0.000438 -0.048941 0.383867 0.386388 0.000025 7 H 0.486853 -0.002314 -0.000004 -0.000001 0.000000 -0.019735 8 H -0.002314 0.475835 0.000013 0.000300 -0.000004 0.001709 9 H -0.000004 0.000013 0.475835 0.001709 -0.002315 0.000300 10 H -0.000001 0.000300 0.001709 0.435372 -0.019735 0.000003 11 H 0.000000 -0.000004 -0.002315 -0.019735 0.486858 -0.000001 12 H -0.019735 0.001709 0.000300 0.000003 -0.000001 0.435371 13 H -0.000091 -0.002315 -0.000004 0.000149 -0.000016 -0.000011 14 H -0.000011 0.001709 0.000300 0.000044 0.000149 0.000668 15 H 0.000148 0.000300 0.001709 0.000668 -0.000011 0.000044 16 H -0.000016 -0.000004 -0.002314 -0.000011 -0.000091 0.000148 13 14 15 16 1 C 0.002928 -0.000021 -0.000272 -0.000557 2 C -0.064111 -0.029682 0.000342 0.000055 3 C 0.386388 0.383867 0.000025 0.000001 4 C 0.000001 0.000025 0.383867 0.386387 5 C 0.000055 0.000342 -0.029682 -0.064111 6 C -0.000556 -0.000270 -0.000021 0.002928 7 H -0.000091 -0.000011 0.000148 -0.000016 8 H -0.002315 0.001709 0.000300 -0.000004 9 H -0.000004 0.000300 0.001709 -0.002314 10 H 0.000149 0.000044 0.000668 -0.000011 11 H -0.000016 0.000149 -0.000011 -0.000091 12 H -0.000011 0.000668 0.000044 0.000148 13 H 0.486858 -0.019735 -0.000001 0.000000 14 H -0.019735 0.435372 0.000003 -0.000001 15 H -0.000001 0.000003 0.435371 -0.019735 16 H 0.000000 -0.000001 -0.019735 0.486853 Mulliken atomic charges: 1 1 C -0.425973 2 C -0.240178 3 C -0.425973 4 C -0.425973 5 C -0.240178 6 C -0.425973 7 H 0.210468 8 H 0.216709 9 H 0.216709 10 H 0.227242 11 H 0.210462 12 H 0.227244 13 H 0.210462 14 H 0.227242 15 H 0.227244 16 H 0.210468 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011739 2 C -0.023469 3 C 0.011730 4 C 0.011739 5 C -0.023469 6 C 0.011730 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 690.5897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1338 YY= -47.6848 ZZ= -36.2146 XY= 0.2491 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5439 YY= -8.0071 ZZ= 3.4632 XY= 0.2491 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.3878 YYYY= -571.7755 ZZZZ= -354.1241 XXXY= 38.0365 XXXZ= 0.0000 YYYX= 42.4480 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2548 XXZZ= -68.7113 YYZZ= -143.6157 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.0923 N-N= 2.132089796381D+02 E-N=-9.637198722817D+02 KE= 2.302809871753D+02 Symmetry A KE= 1.156501213454D+02 Symmetry B KE= 1.146308658299D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040266663 -0.048441682 0.020749639 2 6 0.036576323 0.074047126 -0.024869286 3 6 -0.005281813 -0.048152919 -0.045304416 4 6 0.005261314 0.048155742 0.045297808 5 6 -0.036554814 -0.074047261 0.024900489 6 6 -0.040265558 0.048438981 -0.020771164 7 1 -0.001064324 0.014133187 -0.011229144 8 1 -0.022365327 -0.002235981 0.015405714 9 1 0.022363903 0.002235990 -0.015407781 10 1 0.010366098 0.003320301 -0.017024673 11 1 0.001062064 -0.014130913 0.011232201 12 1 -0.010367867 -0.003320768 0.017023661 13 1 0.010176443 0.014060329 0.005071505 14 1 -0.019612113 -0.003262231 0.003611478 15 1 0.019611798 0.003262711 -0.003613488 16 1 -0.010172792 -0.014062612 -0.005072542 ------------------------------------------------------------------- Cartesian Forces: Max 0.074047261 RMS 0.027726387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030861773 RMS 0.010851775 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 --- 0.00435 0.00954 0.01035 0.01717 0.01724 Eigenvalues --- 0.01759 0.02223 0.02332 0.02346 0.02387 Eigenvalues --- 0.03004 0.03007 0.03243 0.03639 0.06157 Eigenvalues --- 0.06778 0.10404 0.10409 0.10576 0.11609 Eigenvalues --- 0.11920 0.12612 0.13595 0.13717 0.14591 Eigenvalues --- 0.14623 0.17733 0.21725 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36057 0.36057 Eigenvalues --- 0.36057 0.36367 0.36367 0.36808 0.38256 Eigenvalues --- 0.39972 0.399721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D10 D24 D25 1 0.22838 0.22838 0.22333 0.22333 0.22333 D9 D26 D15 D11 D30 1 0.22333 0.21926 0.21926 0.21926 0.21926 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04036 -0.04036 0.00000 0.01759 2 R2 -0.66009 0.66009 0.00000 0.00954 3 R3 0.00173 -0.00173 -0.01417 0.01035 4 R4 0.00143 -0.00143 0.01451 0.01717 5 R5 -0.04036 0.04036 0.00000 0.01724 6 R6 0.00000 0.00000 0.00000 0.00435 7 R7 0.66009 -0.66009 0.00682 0.02223 8 R8 -0.00173 0.00173 0.00000 0.02332 9 R9 -0.00143 0.00143 -0.00001 0.02346 10 R10 -0.04036 0.04036 0.00000 0.02387 11 R11 -0.00143 0.00143 0.00000 0.03004 12 R12 -0.00173 0.00173 -0.00257 0.03007 13 R13 0.04036 -0.04036 0.00000 0.03243 14 R14 0.00000 0.00000 0.00000 0.03639 15 R15 0.00143 -0.00143 0.02490 0.06157 16 R16 0.00173 -0.00173 -0.00001 0.06778 17 A1 0.07939 -0.07939 0.00000 0.10404 18 A2 0.00852 -0.00852 0.00000 0.10409 19 A3 0.00600 -0.00600 0.01688 0.10576 20 A4 -0.01627 0.01627 0.00000 0.11609 21 A5 -0.00821 0.00821 0.00000 0.11920 22 A6 -0.01422 0.01422 0.00000 0.12612 23 A7 0.00000 0.00000 -0.00651 0.13595 24 A8 0.01141 -0.01141 0.00000 0.13717 25 A9 -0.01141 0.01141 0.00000 0.14591 26 A10 -0.07939 0.07939 0.00000 0.14623 27 A11 -0.00852 0.00852 0.00000 0.17733 28 A12 -0.00599 0.00599 0.00955 0.21725 29 A13 0.01627 -0.01627 0.00000 0.36030 30 A14 0.00821 -0.00821 -0.00721 0.36030 31 A15 0.01421 -0.01421 0.00000 0.36030 32 A16 -0.07939 0.07939 -0.00721 0.36030 33 A17 0.00821 -0.00821 0.00000 0.36056 34 A18 0.01627 -0.01627 -0.00227 0.36057 35 A19 -0.00600 0.00600 0.00000 0.36057 36 A20 -0.00852 0.00852 -0.00227 0.36057 37 A21 0.01422 -0.01422 -0.00002 0.36367 38 A22 0.00000 0.00000 -0.00098 0.36367 39 A23 -0.01141 0.01141 -0.03119 0.36808 40 A24 0.01141 -0.01141 0.00000 0.38256 41 A25 0.07939 -0.07939 0.00000 0.39972 42 A26 -0.00821 0.00821 0.00001 0.39972 43 A27 -0.01627 0.01627 0.000001000.00000 44 A28 0.00599 -0.00599 0.000001000.00000 45 A29 0.00852 -0.00852 0.000001000.00000 46 A30 -0.01421 0.01421 0.000001000.00000 47 D1 0.06898 -0.06898 0.000001000.00000 48 D2 0.07171 -0.07171 0.000001000.00000 49 D3 0.04679 -0.04679 0.000001000.00000 50 D4 0.04952 -0.04952 0.000001000.00000 51 D5 -0.01415 0.01415 0.000001000.00000 52 D6 -0.01142 0.01142 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03748 -0.03748 0.000001000.00000 55 D9 0.07555 -0.07555 0.000001000.00000 56 D10 -0.07555 0.07555 0.000001000.00000 57 D11 -0.03806 0.03806 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03749 0.03749 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03806 -0.03806 0.000001000.00000 62 D16 0.06897 -0.06897 0.000001000.00000 63 D17 0.04678 -0.04678 0.000001000.00000 64 D18 -0.01415 0.01415 0.000001000.00000 65 D19 0.07171 -0.07171 0.000001000.00000 66 D20 0.04952 -0.04952 0.000001000.00000 67 D21 -0.01142 0.01142 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03749 -0.03749 0.000001000.00000 70 D24 0.07555 -0.07555 0.000001000.00000 71 D25 -0.07555 0.07555 0.000001000.00000 72 D26 -0.03806 0.03806 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03748 0.03748 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.03806 -0.03806 0.000001000.00000 77 D31 -0.06898 0.06898 0.000001000.00000 78 D32 -0.07171 0.07171 0.000001000.00000 79 D33 0.01415 -0.01415 0.000001000.00000 80 D34 0.01142 -0.01142 0.000001000.00000 81 D35 -0.04679 0.04679 0.000001000.00000 82 D36 -0.04952 0.04952 0.000001000.00000 83 D37 -0.06897 0.06897 0.000001000.00000 84 D38 0.01415 -0.01415 0.000001000.00000 85 D39 -0.04678 0.04678 0.000001000.00000 86 D40 -0.07171 0.07171 0.000001000.00000 87 D41 0.01142 -0.01142 0.000001000.00000 88 D42 -0.04952 0.04952 0.000001000.00000 RFO step: Lambda0=1.759463393D-02 Lambda=-2.46671513D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.04903080 RMS(Int)= 0.00098399 Iteration 2 RMS(Cart)= 0.00099932 RMS(Int)= 0.00022425 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00022425 ClnCor: largest displacement from symmetrization is 1.61D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71592 -0.03085 0.00000 -0.03238 -0.03263 2.68329 R2 7.03971 -0.02792 0.00000 -0.18486 -0.18614 6.85356 R3 2.03993 -0.00322 0.00000 -0.00270 -0.00270 2.03723 R4 2.04034 -0.01019 0.00000 -0.00855 -0.00855 2.03179 R5 2.71592 -0.03086 0.00000 -0.03221 -0.03246 2.68345 R6 2.03511 -0.00138 0.00000 -0.00115 -0.00115 2.03396 R7 7.03971 -0.02792 0.00000 -0.18783 -0.18614 6.85356 R8 2.03993 -0.00322 0.00000 -0.00269 -0.00174 2.03819 R9 2.04035 -0.01019 0.00000 -0.00854 -0.00859 2.03176 R10 2.71592 -0.03085 0.00000 -0.03220 -0.03263 2.68329 R11 2.04034 -0.01019 0.00000 -0.00854 -0.00855 2.03179 R12 2.03993 -0.00322 0.00000 -0.00269 -0.00270 2.03723 R13 2.71592 -0.03086 0.00000 -0.03239 -0.03246 2.68345 R14 2.03511 -0.00138 0.00000 -0.00115 -0.00115 2.03396 R15 2.04035 -0.01019 0.00000 -0.00855 -0.00859 2.03176 R16 2.03993 -0.00322 0.00000 -0.00270 -0.00174 2.03819 A1 0.97189 0.00037 0.00000 -0.01473 -0.01483 0.95706 A2 1.91347 0.01280 0.00000 0.04282 0.04272 1.95619 A3 2.26090 -0.00877 0.00000 -0.03389 -0.03404 2.22686 A4 2.17097 0.00628 0.00000 0.01555 0.01569 2.18666 A5 1.61915 -0.00037 0.00000 0.01415 0.01440 1.63355 A6 2.10880 -0.00398 0.00000 -0.00873 -0.00919 2.09961 A7 2.20534 0.01218 0.00000 -0.00103 -0.00161 2.20373 A8 1.98975 -0.00329 0.00000 0.00937 0.00923 1.99898 A9 1.98975 -0.00328 0.00000 0.00943 0.00928 1.99903 A10 0.97180 0.00037 0.00000 -0.01439 -0.01448 0.95732 A11 1.91347 0.01280 0.00000 0.04286 0.04287 1.95634 A12 2.26090 -0.00877 0.00000 -0.03386 -0.03345 2.22744 A13 2.17096 0.00628 0.00000 0.01547 0.01625 2.18721 A14 1.61920 -0.00037 0.00000 0.01411 0.01513 1.63434 A15 2.10880 -0.00398 0.00000 -0.00880 -0.00998 2.09882 A16 0.97189 0.00037 0.00000 -0.01438 -0.01483 0.95706 A17 1.61915 -0.00037 0.00000 0.01412 0.01440 1.63355 A18 2.17097 0.00628 0.00000 0.01547 0.01569 2.18666 A19 2.26090 -0.00877 0.00000 -0.03386 -0.03404 2.22686 A20 1.91347 0.01280 0.00000 0.04286 0.04272 1.95619 A21 2.10880 -0.00398 0.00000 -0.00880 -0.00919 2.09961 A22 2.20534 0.01218 0.00000 -0.00103 -0.00161 2.20373 A23 1.98975 -0.00329 0.00000 0.00943 0.00923 1.99898 A24 1.98975 -0.00328 0.00000 0.00938 0.00928 1.99903 A25 0.97180 0.00037 0.00000 -0.01475 -0.01448 0.95732 A26 1.61920 -0.00037 0.00000 0.01415 0.01513 1.63434 A27 2.17096 0.00628 0.00000 0.01555 0.01625 2.18721 A28 2.26090 -0.00877 0.00000 -0.03389 -0.03345 2.22744 A29 1.91347 0.01280 0.00000 0.04282 0.04287 1.95634 A30 2.10880 -0.00398 0.00000 -0.00873 -0.00998 2.09882 D1 1.04988 0.00637 0.00000 -0.00296 -0.00321 1.04668 D2 -1.59836 -0.00533 0.00000 -0.04763 -0.04779 -1.64615 D3 3.12420 0.00653 0.00000 -0.00955 -0.00977 3.11443 D4 0.47596 -0.00517 0.00000 -0.05422 -0.05435 0.42161 D5 -0.01162 -0.00435 0.00000 -0.05095 -0.05075 -0.06237 D6 -2.65987 -0.01605 0.00000 -0.09562 -0.09533 -2.75520 D7 3.14152 0.00000 0.00000 0.00002 -0.00012 3.14140 D8 0.73967 0.01205 0.00000 0.05061 0.05089 0.79056 D9 -1.54507 0.01376 0.00000 0.03903 0.03895 -1.50613 D10 1.54488 -0.01376 0.00000 -0.03901 -0.03910 1.50578 D11 -0.85697 -0.00171 0.00000 0.01159 0.01191 -0.84507 D12 3.14147 0.00000 0.00000 0.00000 -0.00003 3.14143 D13 -0.73981 -0.01205 0.00000 -0.05059 -0.05103 -0.79085 D14 3.14152 0.00000 0.00000 0.00000 -0.00003 3.14149 D15 0.85677 0.00171 0.00000 -0.01158 -0.01197 0.84481 D16 -1.04990 -0.00637 0.00000 0.00267 0.00296 -1.04694 D17 -3.12421 -0.00653 0.00000 0.00936 0.00891 -3.11531 D18 0.01159 0.00435 0.00000 0.05101 0.05150 0.06309 D19 1.59834 0.00533 0.00000 0.04733 0.04753 1.64587 D20 -0.47597 0.00517 0.00000 0.05402 0.05348 -0.42249 D21 2.65984 0.01605 0.00000 0.09566 0.09607 2.75591 D22 3.14152 0.00000 0.00000 0.00002 -0.00012 3.14140 D23 -0.73981 -0.01205 0.00000 -0.05076 -0.05103 -0.79085 D24 1.54488 -0.01376 0.00000 -0.03935 -0.03910 1.50578 D25 -1.54507 0.01376 0.00000 0.03937 0.03895 -1.50613 D26 0.85677 0.00171 0.00000 -0.01141 -0.01197 0.84481 D27 3.14147 0.00000 0.00000 0.00000 -0.00003 3.14143 D28 0.73967 0.01205 0.00000 0.05078 0.05089 0.79056 D29 3.14152 0.00000 0.00000 0.00000 -0.00003 3.14149 D30 -0.85697 -0.00171 0.00000 0.01142 0.01191 -0.84507 D31 1.04988 0.00637 0.00000 -0.00265 -0.00321 1.04668 D32 -1.59836 -0.00533 0.00000 -0.04731 -0.04779 -1.64615 D33 -0.01162 -0.00435 0.00000 -0.05101 -0.05075 -0.06237 D34 -2.65987 -0.01605 0.00000 -0.09567 -0.09533 -2.75520 D35 3.12420 0.00653 0.00000 -0.00934 -0.00977 3.11443 D36 0.47596 -0.00517 0.00000 -0.05399 -0.05435 0.42161 D37 -1.04990 -0.00637 0.00000 0.00298 0.00296 -1.04694 D38 0.01159 0.00435 0.00000 0.05094 0.05150 0.06309 D39 -3.12421 -0.00653 0.00000 0.00957 0.00891 -3.11531 D40 1.59834 0.00533 0.00000 0.04765 0.04753 1.64587 D41 2.65984 0.01605 0.00000 0.09561 0.09607 2.75591 D42 -0.47597 0.00517 0.00000 0.05424 0.05348 -0.42249 Item Value Threshold Converged? Maximum Force 0.030862 0.000450 NO RMS Force 0.010852 0.000300 NO Maximum Displacement 0.135132 0.001800 NO RMS Displacement 0.048867 0.001200 NO Predicted change in Energy=-2.886237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052263 1.347661 -0.169208 2 6 0 -2.495018 0.731722 0.982448 3 6 0 -1.614100 1.338535 1.916378 4 6 0 -0.943968 0.929000 -1.624316 5 6 0 -0.063448 1.535909 -0.690206 6 6 0 0.493488 0.920065 0.461760 7 1 0 -3.670864 0.668170 -0.732972 8 1 0 -2.411480 -0.339544 0.920104 9 1 0 -0.147099 2.607175 -0.628027 10 1 0 0.383896 -0.101824 0.777517 11 1 0 1.112881 1.599596 1.025580 12 1 0 -2.941853 2.369552 -0.484737 13 1 0 -1.310300 0.653206 2.691835 14 1 0 -1.275880 2.358988 1.932291 15 1 0 -1.282265 -0.091460 -1.639382 16 1 0 -1.247997 1.614285 -2.399012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419935 0.000000 3 C 2.533391 1.420023 0.000000 4 C 2.595674 3.039719 3.626749 0.000000 5 C 3.039719 3.058924 3.039368 1.419935 0.000000 6 C 3.626749 3.039368 2.594794 2.533391 1.420023 7 H 1.078056 2.080701 3.420340 2.880710 3.710559 8 H 2.108048 1.076325 2.108157 3.199511 3.409351 9 H 3.199511 3.409351 3.199302 2.108048 1.076325 10 H 3.847660 3.004154 2.713600 2.931658 2.244214 11 H 4.340440 3.711065 2.880642 3.420859 2.081280 12 H 1.075179 2.243831 2.931088 2.713922 3.003729 13 H 3.420859 2.081280 1.078566 4.340440 3.711065 14 H 2.931658 2.244214 1.075161 3.847660 3.004154 15 H 2.713922 3.003729 3.846873 1.075179 2.243831 16 H 2.880710 3.710559 4.339662 1.078056 2.080701 6 7 8 9 10 6 C 0.000000 7 H 4.339662 0.000000 8 H 3.199302 2.309588 0.000000 9 H 2.108157 4.023391 4.025827 0.000000 10 H 1.075161 4.394946 2.809087 3.097771 0.000000 11 H 1.078566 5.181147 4.023992 2.310234 1.867561 12 H 3.846873 1.867560 3.097430 2.808495 4.331465 13 H 2.880642 4.159542 2.310234 4.023992 2.665518 14 H 2.713600 3.962126 3.097771 2.809087 3.184958 15 H 2.931088 2.665337 2.808495 3.097430 2.935575 16 H 3.420340 3.088868 4.023391 2.309588 3.962126 11 12 13 14 15 11 H 0.000000 12 H 4.394856 0.000000 13 H 3.089315 3.962123 0.000000 14 H 2.665518 2.935575 1.867561 0.000000 15 H 3.962123 3.184967 4.394856 4.331465 0.000000 16 H 4.159542 2.665337 5.181147 4.394946 1.867560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000012 1.297837 -1.266729 2 6 0 -0.634831 1.391490 -0.000073 3 6 0 -0.000012 1.297397 1.266662 4 6 0 -0.000012 -1.297837 -1.266729 5 6 0 0.634831 -1.391490 -0.000073 6 6 0 0.000012 -1.297397 1.266662 7 1 0 -0.703986 1.374656 -2.079557 8 1 0 -1.675280 1.115912 -0.000173 9 1 0 1.675280 -1.115912 -0.000173 10 1 0 -1.051252 -1.196185 1.468080 11 1 0 0.704153 -1.374822 2.079986 12 1 0 1.051369 1.196088 -1.467495 13 1 0 -0.704153 1.374822 2.079986 14 1 0 1.051252 1.196185 1.468080 15 1 0 -1.051369 -1.196088 -1.467495 16 1 0 0.703986 -1.374656 -2.079557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1967030 3.0634123 2.0148446 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.0015057667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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=4687432. SCF Done: E(RHF) = -231.544230035 A.U. after 12 cycles Convg = 0.4427D-08 -V/T = 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038049716 -0.041203041 0.013007100 2 6 0.026346920 0.056944221 -0.018013454 3 6 0.001469721 -0.041159365 -0.040054076 4 6 -0.001215059 0.040971700 0.040428945 5 6 -0.026438940 -0.056943643 0.017879960 6 6 -0.037789226 0.041387471 -0.012634638 7 1 -0.001376722 0.012232934 -0.007807063 8 1 -0.019406555 -0.001706617 0.013388406 9 1 0.019423772 0.001706509 -0.013363428 10 1 0.009875393 0.001129280 -0.013490736 11 1 0.001133490 -0.012408038 0.007588148 12 1 -0.009930726 -0.001151632 0.013443419 13 1 0.006738482 0.012358598 0.003831724 14 1 -0.016125992 -0.001090023 0.004422991 15 1 0.016101549 0.001112875 -0.004491405 16 1 -0.006855824 -0.012181229 -0.004135893 ------------------------------------------------------------------- Cartesian Forces: Max 0.056944221 RMS 0.022750539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024747157 RMS 0.008582577 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 --- 0.00439 0.00580 0.00951 0.01710 0.01736 Eigenvalues --- 0.01739 0.02212 0.02343 0.02359 0.02362 Eigenvalues --- 0.02938 0.02966 0.03194 0.03629 0.06302 Eigenvalues --- 0.06588 0.10098 0.10236 0.10316 0.11566 Eigenvalues --- 0.11870 0.12576 0.13555 0.13699 0.14781 Eigenvalues --- 0.14800 0.17698 0.21630 0.36030 0.36030 Eigenvalues --- 0.36030 0.36047 0.36056 0.36057 0.36057 Eigenvalues --- 0.36069 0.36367 0.36367 0.36478 0.38149 Eigenvalues --- 0.39972 0.399721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D25 D9 D10 1 0.22890 0.22890 0.22333 0.22333 0.22200 D24 D26 D15 D11 D30 1 0.22200 0.22096 0.22096 0.21824 0.21824 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03954 -0.03954 0.00000 0.01739 2 R2 -0.65908 0.65908 -0.01774 0.00580 3 R3 0.00173 -0.00173 0.00000 0.00951 4 R4 0.00143 -0.00143 0.00000 0.01710 5 R5 -0.03952 0.03952 0.01180 0.01736 6 R6 0.00000 0.00000 -0.00038 0.00439 7 R7 0.65908 -0.65908 -0.00196 0.02212 8 R8 -0.00173 0.00173 0.00000 0.02343 9 R9 -0.00143 0.00143 -0.00017 0.02359 10 R10 -0.03954 0.03954 0.00000 0.02362 11 R11 -0.00143 0.00143 0.00000 0.02938 12 R12 -0.00173 0.00173 -0.00067 0.02966 13 R13 0.03952 -0.03952 0.00000 0.03194 14 R14 0.00000 0.00000 -0.00001 0.03629 15 R15 0.00143 -0.00143 -0.02061 0.06302 16 R16 0.00173 -0.00173 0.00086 0.06588 17 A1 0.07875 -0.07875 0.01114 0.10098 18 A2 0.00875 -0.00875 0.00000 0.10236 19 A3 0.00379 -0.00379 0.00000 0.10316 20 A4 -0.01866 0.01866 0.00000 0.11566 21 A5 -0.00450 0.00450 -0.00016 0.11870 22 A6 -0.01437 0.01437 0.00000 0.12576 23 A7 -0.00002 0.00002 -0.00428 0.13555 24 A8 0.00934 -0.00934 0.00000 0.13699 25 A9 -0.00933 0.00933 0.00000 0.14781 26 A10 -0.07874 0.07874 0.00001 0.14800 27 A11 -0.00871 0.00871 0.00002 0.17698 28 A12 -0.00374 0.00374 0.00687 0.21630 29 A13 0.01866 -0.01866 0.00000 0.36030 30 A14 0.00451 -0.00451 -0.00002 0.36030 31 A15 0.01436 -0.01436 0.00000 0.36030 32 A16 -0.07875 0.07875 -0.00526 0.36047 33 A17 0.00450 -0.00450 0.00000 0.36056 34 A18 0.01866 -0.01866 -0.00079 0.36057 35 A19 -0.00379 0.00379 0.00000 0.36057 36 A20 -0.00875 0.00875 -0.00320 0.36069 37 A21 0.01437 -0.01437 0.00236 0.36367 38 A22 0.00002 -0.00002 0.00000 0.36367 39 A23 -0.00934 0.00934 -0.02242 0.36478 40 A24 0.00933 -0.00933 0.00000 0.38149 41 A25 0.07874 -0.07874 -0.00002 0.39972 42 A26 -0.00451 0.00451 0.00000 0.39972 43 A27 -0.01866 0.01866 0.000001000.00000 44 A28 0.00374 -0.00374 0.000001000.00000 45 A29 0.00871 -0.00871 0.000001000.00000 46 A30 -0.01436 0.01436 0.000001000.00000 47 D1 0.07044 -0.07044 0.000001000.00000 48 D2 0.07249 -0.07249 0.000001000.00000 49 D3 0.04874 -0.04874 0.000001000.00000 50 D4 0.05079 -0.05079 0.000001000.00000 51 D5 -0.01270 0.01270 0.000001000.00000 52 D6 -0.01065 0.01065 0.000001000.00000 53 D7 0.00002 -0.00002 0.000001000.00000 54 D8 0.03854 -0.03854 0.000001000.00000 55 D9 0.07676 -0.07676 0.000001000.00000 56 D10 -0.07671 0.07671 0.000001000.00000 57 D11 -0.03819 0.03819 0.000001000.00000 58 D12 0.00002 -0.00002 0.000001000.00000 59 D13 -0.03856 0.03856 0.000001000.00000 60 D14 -0.00003 0.00003 0.000001000.00000 61 D15 0.03818 -0.03818 0.000001000.00000 62 D16 0.07044 -0.07044 0.000001000.00000 63 D17 0.04877 -0.04877 0.000001000.00000 64 D18 -0.01272 0.01272 0.000001000.00000 65 D19 0.07249 -0.07249 0.000001000.00000 66 D20 0.05082 -0.05082 0.000001000.00000 67 D21 -0.01067 0.01067 0.000001000.00000 68 D22 -0.00002 0.00002 0.000001000.00000 69 D23 0.03856 -0.03856 0.000001000.00000 70 D24 0.07671 -0.07671 0.000001000.00000 71 D25 -0.07676 0.07676 0.000001000.00000 72 D26 -0.03818 0.03818 0.000001000.00000 73 D27 -0.00002 0.00002 0.000001000.00000 74 D28 -0.03854 0.03854 0.000001000.00000 75 D29 0.00003 -0.00003 0.000001000.00000 76 D30 0.03819 -0.03819 0.000001000.00000 77 D31 -0.07044 0.07044 0.000001000.00000 78 D32 -0.07249 0.07249 0.000001000.00000 79 D33 0.01270 -0.01270 0.000001000.00000 80 D34 0.01065 -0.01065 0.000001000.00000 81 D35 -0.04874 0.04874 0.000001000.00000 82 D36 -0.05079 0.05079 0.000001000.00000 83 D37 -0.07044 0.07044 0.000001000.00000 84 D38 0.01272 -0.01272 0.000001000.00000 85 D39 -0.04877 0.04877 0.000001000.00000 86 D40 -0.07249 0.07249 0.000001000.00000 87 D41 0.01067 -0.01067 0.000001000.00000 88 D42 -0.05082 0.05082 0.000001000.00000 RFO step: Lambda0=1.739109725D-02 Lambda=-2.24525900D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.04366825 RMS(Int)= 0.00082144 Iteration 2 RMS(Cart)= 0.00074984 RMS(Int)= 0.00031485 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00031485 ClnCor: largest displacement from symmetrization is 1.48D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68329 -0.02267 0.00000 -0.02441 -0.02476 2.65853 R2 6.85356 -0.02475 0.00000 -0.19154 -0.19263 6.66094 R3 2.03723 -0.00284 0.00000 -0.00348 -0.00348 2.03375 R4 2.03179 -0.00606 0.00000 -0.00174 -0.00174 2.03005 R5 2.68345 -0.02259 0.00000 -0.02385 -0.02419 2.65926 R6 2.03396 -0.00058 0.00000 0.00052 0.00052 2.03448 R7 6.85356 -0.02475 0.00000 -0.19426 -0.19263 6.66094 R8 2.03819 -0.00320 0.00000 -0.00376 -0.00286 2.03533 R9 2.03176 -0.00604 0.00000 -0.00171 -0.00173 2.03003 R10 2.68329 -0.02267 0.00000 -0.02425 -0.02476 2.65853 R11 2.03179 -0.00606 0.00000 -0.00174 -0.00174 2.03005 R12 2.03723 -0.00284 0.00000 -0.00348 -0.00348 2.03375 R13 2.68345 -0.02259 0.00000 -0.02401 -0.02419 2.65926 R14 2.03396 -0.00058 0.00000 0.00052 0.00052 2.03448 R15 2.03176 -0.00604 0.00000 -0.00172 -0.00173 2.03003 R16 2.03819 -0.00320 0.00000 -0.00377 -0.00286 2.03533 A1 0.95706 0.00025 0.00000 -0.01033 -0.01056 0.94650 A2 1.95619 0.01036 0.00000 0.03323 0.03302 1.98920 A3 2.22686 -0.00695 0.00000 -0.02613 -0.02653 2.20032 A4 2.18666 0.00617 0.00000 0.02961 0.02951 2.21617 A5 1.63355 0.00013 0.00000 0.01569 0.01572 1.64928 A6 2.09961 -0.00372 0.00000 -0.00894 -0.00988 2.08973 A7 2.20373 0.00871 0.00000 -0.00342 -0.00391 2.19982 A8 1.99898 -0.00244 0.00000 0.00551 0.00563 2.00462 A9 1.99903 -0.00248 0.00000 0.00538 0.00550 2.00453 A10 0.95732 0.00036 0.00000 -0.00893 -0.00916 0.94817 A11 1.95634 0.01029 0.00000 0.03319 0.03306 1.98940 A12 2.22744 -0.00696 0.00000 -0.02593 -0.02588 2.20156 A13 2.18721 0.00610 0.00000 0.02949 0.02995 2.21716 A14 1.63434 0.00008 0.00000 0.01581 0.01658 1.65091 A15 2.09882 -0.00365 0.00000 -0.00923 -0.01088 2.08794 A16 0.95706 0.00025 0.00000 -0.01000 -0.01056 0.94650 A17 1.63355 0.00013 0.00000 0.01567 0.01572 1.64928 A18 2.18666 0.00617 0.00000 0.02953 0.02951 2.21617 A19 2.22686 -0.00695 0.00000 -0.02611 -0.02653 2.20032 A20 1.95619 0.01036 0.00000 0.03327 0.03302 1.98920 A21 2.09961 -0.00372 0.00000 -0.00899 -0.00988 2.08973 A22 2.20373 0.00871 0.00000 -0.00342 -0.00391 2.19982 A23 1.99898 -0.00244 0.00000 0.00554 0.00563 2.00462 A24 1.99903 -0.00248 0.00000 0.00534 0.00550 2.00453 A25 0.95732 0.00036 0.00000 -0.00925 -0.00916 0.94817 A26 1.63434 0.00008 0.00000 0.01583 0.01658 1.65091 A27 2.18721 0.00610 0.00000 0.02957 0.02995 2.21716 A28 2.22744 -0.00696 0.00000 -0.02595 -0.02588 2.20156 A29 1.95634 0.01029 0.00000 0.03316 0.03306 1.98940 A30 2.09882 -0.00365 0.00000 -0.00917 -0.01088 2.08794 D1 1.04668 0.00368 0.00000 -0.02189 -0.02224 1.02444 D2 -1.64615 -0.00522 0.00000 -0.04299 -0.04318 -1.68934 D3 3.11443 0.00524 0.00000 -0.00574 -0.00598 3.10845 D4 0.42161 -0.00367 0.00000 -0.02684 -0.02693 0.39467 D5 -0.06237 -0.00498 0.00000 -0.06696 -0.06679 -0.12916 D6 -2.75520 -0.01389 0.00000 -0.08806 -0.08774 -2.84294 D7 3.14140 -0.00001 0.00000 -0.00046 -0.00059 3.14081 D8 0.79056 0.00978 0.00000 0.04404 0.04432 0.83488 D9 -1.50613 0.01052 0.00000 0.02004 0.01985 -1.48628 D10 1.50578 -0.01052 0.00000 -0.02030 -0.02028 1.48551 D11 -0.84507 -0.00073 0.00000 0.02419 0.02463 -0.82043 D12 3.14143 0.00001 0.00000 0.00020 0.00017 -3.14159 D13 -0.79085 -0.00978 0.00000 -0.04444 -0.04487 -0.83572 D14 3.14149 0.00001 0.00000 0.00005 0.00003 3.14152 D15 0.84481 0.00075 0.00000 -0.02395 -0.02443 0.82037 D16 -1.04694 -0.00374 0.00000 0.02077 0.02116 -1.02578 D17 -3.11531 -0.00526 0.00000 0.00462 0.00423 -3.11108 D18 0.06309 0.00497 0.00000 0.06748 0.06793 0.13102 D19 1.64587 0.00518 0.00000 0.04190 0.04213 1.68801 D20 -0.42249 0.00365 0.00000 0.02574 0.02521 -0.39728 D21 2.75591 0.01388 0.00000 0.08861 0.08891 2.84481 D22 3.14140 -0.00001 0.00000 -0.00046 -0.00059 3.14081 D23 -0.79085 -0.00978 0.00000 -0.04460 -0.04487 -0.83572 D24 1.50578 -0.01052 0.00000 -0.02062 -0.02028 1.48551 D25 -1.50613 0.01052 0.00000 0.02036 0.01985 -1.48628 D26 0.84481 0.00075 0.00000 -0.02379 -0.02443 0.82037 D27 3.14143 0.00001 0.00000 0.00020 0.00017 -3.14159 D28 0.79056 0.00978 0.00000 0.04420 0.04432 0.83488 D29 3.14149 0.00001 0.00000 0.00005 0.00003 3.14152 D30 -0.84507 -0.00073 0.00000 0.02404 0.02463 -0.82043 D31 1.04668 0.00368 0.00000 -0.02160 -0.02224 1.02444 D32 -1.64615 -0.00522 0.00000 -0.04269 -0.04318 -1.68934 D33 -0.06237 -0.00498 0.00000 -0.06701 -0.06679 -0.12916 D34 -2.75520 -0.01389 0.00000 -0.08810 -0.08774 -2.84294 D35 3.11443 0.00524 0.00000 -0.00554 -0.00598 3.10845 D36 0.42161 -0.00367 0.00000 -0.02663 -0.02693 0.39467 D37 -1.04694 -0.00374 0.00000 0.02106 0.02116 -1.02578 D38 0.06309 0.00497 0.00000 0.06743 0.06793 0.13102 D39 -3.11531 -0.00526 0.00000 0.00482 0.00423 -3.11108 D40 1.64587 0.00518 0.00000 0.04219 0.04213 1.68801 D41 2.75591 0.01388 0.00000 0.08856 0.08891 2.84481 D42 -0.42249 0.00365 0.00000 0.02595 0.02521 -0.39728 Item Value Threshold Converged? Maximum Force 0.024747 0.000450 NO RMS Force 0.008583 0.000300 NO Maximum Displacement 0.111787 0.001800 NO RMS Displacement 0.043631 0.001200 NO Predicted change in Energy=-2.282644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997759 1.339690 -0.191583 2 6 0 -2.452338 0.729450 0.952666 3 6 0 -1.572403 1.330525 1.871740 4 6 0 -0.984238 0.936881 -1.581292 5 6 0 -0.106457 1.538182 -0.660900 6 6 0 0.436968 0.928168 0.484894 7 1 0 -3.624651 0.689699 -0.777033 8 1 0 -2.397370 -0.344893 0.909892 9 1 0 -0.161642 2.612527 -0.618442 10 1 0 0.348153 -0.108192 0.753366 11 1 0 1.065177 1.578023 1.070623 12 1 0 -2.907224 2.376007 -0.459686 13 1 0 -1.251144 0.674707 2.663404 14 1 0 -1.285707 2.365642 1.890333 15 1 0 -1.271200 -0.098202 -1.598146 16 1 0 -1.305704 1.592829 -2.371625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406835 0.000000 3 C 2.507793 1.407222 0.000000 4 C 2.479478 2.935862 3.524816 0.000000 5 C 2.935862 2.959865 2.933665 1.406835 0.000000 6 C 3.524816 2.933665 2.474432 2.507793 1.407222 7 H 1.076213 2.089918 3.411507 2.771230 3.620926 8 H 2.100366 1.076599 2.100654 3.137815 3.355837 9 H 3.137815 3.355837 3.136046 2.100366 1.076599 10 H 3.766221 2.929866 2.647490 2.884107 2.217514 11 H 4.261152 3.620345 2.767648 3.412304 2.091049 12 H 1.074256 2.216485 2.882763 2.650841 2.930313 13 H 3.412304 2.091049 1.077050 4.261152 3.620345 14 H 2.884107 2.217514 1.074247 3.766221 2.929866 15 H 2.650841 2.930313 3.764584 1.074256 2.216485 16 H 2.771230 3.620926 4.259822 1.076213 2.089918 6 7 8 9 10 6 C 0.000000 7 H 4.259822 0.000000 8 H 3.136046 2.328587 0.000000 9 H 2.100654 3.964197 4.010065 0.000000 10 H 1.074247 4.331504 2.760150 3.089346 0.000000 11 H 1.077050 5.118344 3.963921 2.329854 1.859595 12 H 3.764584 1.859851 3.088526 2.760321 4.270857 13 H 2.767648 4.179757 2.329854 3.963921 2.611308 14 H 2.647490 3.923555 3.089346 2.760150 3.175224 15 H 2.882763 2.614144 2.760321 3.088526 2.855173 16 H 3.411507 2.955653 3.964197 2.328587 3.923555 11 12 13 14 15 11 H 0.000000 12 H 4.331119 0.000000 13 H 2.952673 3.923099 0.000000 14 H 2.611308 2.855173 1.859595 0.000000 15 H 3.923099 3.177165 4.331119 4.270857 0.000000 16 H 4.179757 2.614144 5.118344 4.331504 1.859851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091372 1.236367 -1.253965 2 6 0 -0.529873 1.381823 -0.000138 3 6 0 0.091372 1.233837 1.253827 4 6 0 -0.091372 -1.236367 -1.253965 5 6 0 0.529873 -1.381823 -0.000138 6 6 0 -0.091372 -1.233837 1.253827 7 1 0 -0.575413 1.361202 -2.089458 8 1 0 -1.593723 1.216635 -0.000329 9 1 0 1.593723 -1.216635 -0.000329 10 1 0 -1.143114 -1.101727 1.428158 11 1 0 0.575363 -1.359605 2.090298 12 1 0 1.143183 1.103053 -1.427015 13 1 0 -0.575363 1.359605 2.090298 14 1 0 1.143114 1.101727 1.428158 15 1 0 -1.143183 -1.103053 -1.427015 16 1 0 0.575413 -1.361202 -2.089458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2666981 3.2976500 2.1289050 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 220.7276457042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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=4687432. SCF Done: E(RHF) = -231.566693901 A.U. after 12 cycles Convg = 0.5733D-08 -V/T = 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034574088 -0.032564011 0.007437919 2 6 0.017485097 0.041808536 -0.012454831 3 6 0.006242073 -0.032559160 -0.034464231 4 6 -0.005218145 0.032379640 0.035148754 5 6 -0.018029913 -0.041805115 0.011664467 6 6 -0.034297938 0.032735366 -0.006236417 7 1 -0.001764849 0.010024442 -0.005823382 8 1 -0.016888432 -0.000989275 0.011681903 9 1 0.016930125 0.000989013 -0.011621418 10 1 0.009389495 0.001022688 -0.011266825 11 1 0.001398194 -0.010292994 0.005413330 12 1 -0.009448491 -0.001065618 0.011116177 13 1 0.004603253 0.010255302 0.003292971 14 1 -0.013874311 -0.000994521 0.004760701 15 1 0.013754685 0.001038573 -0.004869180 16 1 -0.004854933 -0.009982866 -0.003779936 ------------------------------------------------------------------- Cartesian Forces: Max 0.041808536 RMS 0.018182260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020161596 RMS 0.006742059 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00446 0.00806 0.00936 0.01583 0.01705 Eigenvalues --- 0.01710 0.02287 0.02310 0.02320 0.02329 Eigenvalues --- 0.02832 0.02884 0.03136 0.03572 0.06418 Eigenvalues --- 0.06746 0.09903 0.10119 0.10186 0.11657 Eigenvalues --- 0.11803 0.12531 0.13507 0.13684 0.14862 Eigenvalues --- 0.14878 0.17699 0.21601 0.36030 0.36030 Eigenvalues --- 0.36030 0.36055 0.36056 0.36057 0.36057 Eigenvalues --- 0.36066 0.36335 0.36367 0.36381 0.38069 Eigenvalues --- 0.39972 0.399751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D25 D9 D26 1 0.23015 0.23015 0.22288 0.22288 0.22202 D15 D10 D24 D11 D30 1 0.22202 0.22152 0.22152 0.21789 0.21789 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03868 -0.03868 0.00000 0.01710 2 R2 -0.65853 0.65853 -0.01636 0.00806 3 R3 0.00173 -0.00173 0.00000 0.00936 4 R4 0.00143 -0.00143 0.00651 0.01583 5 R5 -0.03859 0.03859 0.00000 0.01705 6 R6 0.00000 0.00000 -0.00037 0.00446 7 R7 0.65853 -0.65853 -0.00304 0.02287 8 R8 -0.00173 0.00173 0.00000 0.02310 9 R9 -0.00143 0.00143 0.00000 0.02320 10 R10 -0.03868 0.03868 -0.00110 0.02329 11 R11 -0.00143 0.00143 0.00000 0.02832 12 R12 -0.00173 0.00173 -0.00078 0.02884 13 R13 0.03859 -0.03859 0.00000 0.03136 14 R14 0.00000 0.00000 0.00006 0.03572 15 R15 0.00143 -0.00143 -0.00242 0.06418 16 R16 0.00173 -0.00173 -0.01727 0.06746 17 A1 0.07761 -0.07761 0.00756 0.09903 18 A2 0.00799 -0.00799 0.00000 0.10119 19 A3 0.00139 -0.00139 0.00000 0.10186 20 A4 -0.01973 0.01973 0.00000 0.11657 21 A5 -0.00139 0.00139 -0.00024 0.11803 22 A6 -0.01439 0.01439 0.00000 0.12531 23 A7 -0.00009 0.00009 -0.00315 0.13507 24 A8 0.00838 -0.00838 0.00000 0.13684 25 A9 -0.00829 0.00829 0.00000 0.14862 26 A10 -0.07758 0.07758 0.00001 0.14878 27 A11 -0.00792 0.00792 0.00011 0.17699 28 A12 -0.00124 0.00124 0.00458 0.21601 29 A13 0.01975 -0.01975 0.00000 0.36030 30 A14 0.00136 -0.00136 -0.00003 0.36030 31 A15 0.01440 -0.01440 0.00000 0.36030 32 A16 -0.07761 0.07761 -0.00347 0.36055 33 A17 0.00139 -0.00139 0.00000 0.36056 34 A18 0.01973 -0.01973 0.00019 0.36057 35 A19 -0.00139 0.00139 0.00000 0.36057 36 A20 -0.00799 0.00799 -0.00073 0.36066 37 A21 0.01439 -0.01439 -0.01394 0.36335 38 A22 0.00009 -0.00009 0.00000 0.36367 39 A23 -0.00838 0.00838 -0.00892 0.36381 40 A24 0.00829 -0.00829 0.00000 0.38069 41 A25 0.07758 -0.07758 0.00000 0.39972 42 A26 -0.00136 0.00136 0.00003 0.39975 43 A27 -0.01975 0.01975 0.000001000.00000 44 A28 0.00124 -0.00124 0.000001000.00000 45 A29 0.00792 -0.00792 0.000001000.00000 46 A30 -0.01440 0.01440 0.000001000.00000 47 D1 0.07095 -0.07095 0.000001000.00000 48 D2 0.07271 -0.07271 0.000001000.00000 49 D3 0.05004 -0.05004 0.000001000.00000 50 D4 0.05180 -0.05180 0.000001000.00000 51 D5 -0.01180 0.01180 0.000001000.00000 52 D6 -0.01004 0.01004 0.000001000.00000 53 D7 0.00012 -0.00012 0.000001000.00000 54 D8 0.03919 -0.03919 0.000001000.00000 55 D9 0.07826 -0.07826 0.000001000.00000 56 D10 -0.07811 0.07811 0.000001000.00000 57 D11 -0.03903 0.03903 0.000001000.00000 58 D12 0.00004 -0.00004 0.000001000.00000 59 D13 -0.03915 0.03915 0.000001000.00000 60 D14 -0.00007 0.00007 0.000001000.00000 61 D15 0.03900 -0.03900 0.000001000.00000 62 D16 0.07089 -0.07089 0.000001000.00000 63 D17 0.05011 -0.05011 0.000001000.00000 64 D18 -0.01184 0.01184 0.000001000.00000 65 D19 0.07265 -0.07265 0.000001000.00000 66 D20 0.05187 -0.05187 0.000001000.00000 67 D21 -0.01007 0.01007 0.000001000.00000 68 D22 -0.00012 0.00012 0.000001000.00000 69 D23 0.03915 -0.03915 0.000001000.00000 70 D24 0.07811 -0.07811 0.000001000.00000 71 D25 -0.07826 0.07826 0.000001000.00000 72 D26 -0.03900 0.03900 0.000001000.00000 73 D27 -0.00004 0.00004 0.000001000.00000 74 D28 -0.03919 0.03919 0.000001000.00000 75 D29 0.00007 -0.00007 0.000001000.00000 76 D30 0.03903 -0.03903 0.000001000.00000 77 D31 -0.07095 0.07095 0.000001000.00000 78 D32 -0.07271 0.07271 0.000001000.00000 79 D33 0.01180 -0.01180 0.000001000.00000 80 D34 0.01004 -0.01004 0.000001000.00000 81 D35 -0.05004 0.05004 0.000001000.00000 82 D36 -0.05180 0.05180 0.000001000.00000 83 D37 -0.07089 0.07089 0.000001000.00000 84 D38 0.01184 -0.01184 0.000001000.00000 85 D39 -0.05011 0.05011 0.000001000.00000 86 D40 -0.07265 0.07265 0.000001000.00000 87 D41 0.01007 -0.01007 0.000001000.00000 88 D42 -0.05187 0.05187 0.000001000.00000 RFO step: Lambda0=1.709705483D-02 Lambda=-1.71703258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.03830706 RMS(Int)= 0.00127002 Iteration 2 RMS(Cart)= 0.00113087 RMS(Int)= 0.00058179 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00058179 ClnCor: largest displacement from symmetrization is 1.39D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65853 -0.01638 0.00000 -0.02061 -0.02091 2.63762 R2 6.66094 -0.02016 0.00000 -0.18522 -0.18624 6.47469 R3 2.03375 -0.00186 0.00000 -0.00248 -0.00248 2.03127 R4 2.03005 -0.00460 0.00000 -0.00158 -0.00158 2.02847 R5 2.65926 -0.01585 0.00000 -0.01823 -0.01854 2.64073 R6 2.03448 -0.00034 0.00000 0.00097 0.00097 2.03545 R7 6.66094 -0.02016 0.00000 -0.18776 -0.18624 6.47469 R8 2.03533 -0.00245 0.00000 -0.00300 -0.00213 2.03320 R9 2.03003 -0.00458 0.00000 -0.00154 -0.00152 2.02851 R10 2.65853 -0.01638 0.00000 -0.02046 -0.02091 2.63762 R11 2.03005 -0.00460 0.00000 -0.00158 -0.00158 2.02847 R12 2.03375 -0.00186 0.00000 -0.00247 -0.00248 2.03127 R13 2.65926 -0.01585 0.00000 -0.01838 -0.01854 2.64073 R14 2.03448 -0.00034 0.00000 0.00097 0.00097 2.03545 R15 2.03003 -0.00458 0.00000 -0.00154 -0.00152 2.02851 R16 2.03533 -0.00245 0.00000 -0.00301 -0.00213 2.03320 A1 0.94650 0.00054 0.00000 -0.00181 -0.00189 0.94461 A2 1.98920 0.00819 0.00000 0.03257 0.03177 2.02098 A3 2.20032 -0.00559 0.00000 -0.02717 -0.02814 2.17218 A4 2.21617 0.00593 0.00000 0.04540 0.04493 2.26110 A5 1.64928 0.00002 0.00000 0.01682 0.01672 1.66600 A6 2.08973 -0.00338 0.00000 -0.01302 -0.01484 2.07489 A7 2.19982 0.00526 0.00000 -0.00813 -0.00855 2.19127 A8 2.00462 -0.00129 0.00000 0.00658 0.00675 2.01136 A9 2.00453 -0.00139 0.00000 0.00615 0.00629 2.01082 A10 0.94817 0.00099 0.00000 0.00367 0.00353 0.95170 A11 1.98940 0.00795 0.00000 0.03218 0.03125 2.02065 A12 2.20156 -0.00558 0.00000 -0.02740 -0.02819 2.17337 A13 2.21716 0.00572 0.00000 0.04503 0.04499 2.26215 A14 1.65091 -0.00011 0.00000 0.01729 0.01803 1.66895 A15 2.08794 -0.00319 0.00000 -0.01337 -0.01601 2.07193 A16 0.94650 0.00054 0.00000 -0.00151 -0.00189 0.94461 A17 1.64928 0.00002 0.00000 0.01682 0.01672 1.66600 A18 2.21617 0.00593 0.00000 0.04532 0.04493 2.26110 A19 2.20032 -0.00559 0.00000 -0.02716 -0.02814 2.17218 A20 1.98920 0.00819 0.00000 0.03260 0.03177 2.02098 A21 2.08973 -0.00338 0.00000 -0.01308 -0.01484 2.07489 A22 2.19982 0.00526 0.00000 -0.00813 -0.00855 2.19127 A23 2.00462 -0.00129 0.00000 0.00662 0.00675 2.01136 A24 2.00453 -0.00139 0.00000 0.00612 0.00629 2.01082 A25 0.94817 0.00099 0.00000 0.00337 0.00353 0.95170 A26 1.65091 -0.00011 0.00000 0.01729 0.01803 1.66895 A27 2.21716 0.00572 0.00000 0.04511 0.04499 2.26215 A28 2.20156 -0.00558 0.00000 -0.02740 -0.02819 2.17337 A29 1.98940 0.00795 0.00000 0.03215 0.03125 2.02065 A30 2.08794 -0.00319 0.00000 -0.01331 -0.01601 2.07193 D1 1.02444 0.00137 0.00000 -0.04460 -0.04511 0.97933 D2 -1.68934 -0.00518 0.00000 -0.05912 -0.05950 -1.74883 D3 3.10845 0.00404 0.00000 -0.00741 -0.00761 3.10083 D4 0.39467 -0.00252 0.00000 -0.02194 -0.02201 0.37267 D5 -0.12916 -0.00547 0.00000 -0.10073 -0.10043 -0.22960 D6 -2.84294 -0.01202 0.00000 -0.11526 -0.11483 -2.95776 D7 3.14081 -0.00005 0.00000 -0.00237 -0.00249 3.13832 D8 0.83488 0.00788 0.00000 0.05178 0.05221 0.88709 D9 -1.48628 0.00812 0.00000 0.01585 0.01574 -1.47053 D10 1.48551 -0.00811 0.00000 -0.01727 -0.01729 1.46821 D11 -0.82043 -0.00018 0.00000 0.03688 0.03742 -0.78302 D12 -3.14159 0.00006 0.00000 0.00095 0.00094 -3.14064 D13 -0.83572 -0.00789 0.00000 -0.05316 -0.05373 -0.88945 D14 3.14152 0.00004 0.00000 0.00099 0.00098 -3.14068 D15 0.82037 0.00028 0.00000 -0.03494 -0.03549 0.78488 D16 -1.02578 -0.00160 0.00000 0.04018 0.04075 -0.98503 D17 -3.11108 -0.00422 0.00000 0.00260 0.00217 -3.10891 D18 0.13102 0.00547 0.00000 0.10323 0.10343 0.23445 D19 1.68801 0.00497 0.00000 0.05479 0.05524 1.74324 D20 -0.39728 0.00236 0.00000 0.01722 0.01665 -0.38063 D21 2.84481 0.01205 0.00000 0.11785 0.11792 2.96273 D22 3.14081 -0.00005 0.00000 -0.00237 -0.00249 3.13832 D23 -0.83572 -0.00789 0.00000 -0.05331 -0.05373 -0.88945 D24 1.48551 -0.00811 0.00000 -0.01757 -0.01729 1.46821 D25 -1.48628 0.00812 0.00000 0.01615 0.01574 -1.47053 D26 0.82037 0.00028 0.00000 -0.03479 -0.03549 0.78488 D27 -3.14159 0.00006 0.00000 0.00095 0.00094 -3.14064 D28 0.83488 0.00788 0.00000 0.05193 0.05221 0.88709 D29 3.14152 0.00004 0.00000 0.00099 0.00098 -3.14068 D30 -0.82043 -0.00018 0.00000 0.03673 0.03742 -0.78302 D31 1.02444 0.00137 0.00000 -0.04433 -0.04511 0.97933 D32 -1.68934 -0.00518 0.00000 -0.05884 -0.05950 -1.74883 D33 -0.12916 -0.00547 0.00000 -0.10078 -0.10043 -0.22960 D34 -2.84294 -0.01202 0.00000 -0.11529 -0.11483 -2.95776 D35 3.10845 0.00404 0.00000 -0.00722 -0.00761 3.10083 D36 0.39467 -0.00252 0.00000 -0.02174 -0.02201 0.37267 D37 -1.02578 -0.00160 0.00000 0.04045 0.04075 -0.98503 D38 0.13102 0.00547 0.00000 0.10319 0.10343 0.23445 D39 -3.11108 -0.00422 0.00000 0.00280 0.00217 -3.10891 D40 1.68801 0.00497 0.00000 0.05507 0.05524 1.74324 D41 2.84481 0.01205 0.00000 0.11781 0.11792 2.96273 D42 -0.39728 0.00236 0.00000 0.01742 0.01665 -0.38063 Item Value Threshold Converged? Maximum Force 0.020162 0.000450 NO RMS Force 0.006742 0.000300 NO Maximum Displacement 0.107979 0.001800 NO RMS Displacement 0.038221 0.001200 NO Predicted change in Energy=-2.083529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.947527 1.326328 -0.211873 2 6 0 -2.422905 0.722581 0.931995 3 6 0 -1.529127 1.316602 1.827014 4 6 0 -1.021018 0.950159 -1.541487 5 6 0 -0.136220 1.545054 -0.640708 6 6 0 0.379828 0.942178 0.509508 7 1 0 -3.593460 0.710756 -0.811252 8 1 0 -2.411105 -0.354385 0.918638 9 1 0 -0.148543 2.622022 -0.628111 10 1 0 0.320190 -0.107695 0.725126 11 1 0 1.027052 1.557210 1.109881 12 1 0 -2.884604 2.375917 -0.427813 13 1 0 -1.200806 0.695443 2.641863 14 1 0 -1.302152 2.365424 1.854150 15 1 0 -1.249460 -0.098391 -1.565666 16 1 0 -1.348866 1.571846 -2.354773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395769 0.000000 3 C 2.483750 1.397412 0.000000 4 C 2.370826 2.852226 3.426260 0.000000 5 C 2.852226 2.894613 2.842892 1.395769 0.000000 6 C 3.426260 2.842892 2.349495 2.483750 1.397412 7 H 1.074901 2.099821 3.404257 2.684775 3.560569 8 H 2.095375 1.077113 2.096480 3.112297 3.348810 9 H 3.112297 3.348810 3.104476 2.095375 1.077113 10 H 3.689494 2.873451 2.581231 2.838209 2.192120 11 H 4.194952 3.553934 2.665750 3.404828 2.101883 12 H 1.073418 2.189923 2.836143 2.597308 2.879110 13 H 3.404828 2.101883 1.075923 4.194952 3.553934 14 H 2.838209 2.192120 1.073444 3.689494 2.873451 15 H 2.597308 2.879110 3.686556 1.073418 2.189923 16 H 2.684775 3.560569 4.193445 1.074901 2.099821 6 7 8 9 10 6 C 0.000000 7 H 4.193445 0.000000 8 H 3.104476 2.350533 0.000000 9 H 2.096480 3.943848 4.046062 0.000000 10 H 1.073444 4.283337 2.749232 3.082583 0.000000 11 H 1.075923 5.075073 3.938488 2.352970 1.849216 12 H 3.686556 1.849936 3.080856 2.754399 4.215246 13 H 2.665750 4.201075 2.352970 3.938488 2.575332 14 H 2.581231 3.884892 3.082583 2.749232 3.165913 15 H 2.836143 2.591948 2.754399 3.080856 2.776980 16 H 3.404257 2.856945 3.943848 2.350533 3.884892 11 12 13 14 15 11 H 0.000000 12 H 4.282036 0.000000 13 H 2.837774 3.883564 0.000000 14 H 2.575332 2.776980 1.849216 0.000000 15 H 3.883564 3.176571 4.282036 4.215246 0.000000 16 H 4.201075 2.591948 5.075073 4.283337 1.849936 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091988 1.181839 -1.241926 2 6 0 -0.523062 1.349482 -0.000241 3 6 0 0.091988 1.171141 1.241801 4 6 0 -0.091988 -1.181839 -1.241926 5 6 0 0.523062 -1.349482 -0.000241 6 6 0 -0.091988 -1.171141 1.241801 7 1 0 -0.540217 1.322384 -2.099817 8 1 0 -1.595036 1.244394 -0.000703 9 1 0 1.595036 -1.244394 -0.000703 10 1 0 -1.151833 -1.085833 1.389222 11 1 0 0.539725 -1.312226 2.101245 12 1 0 1.151791 1.093631 -1.387747 13 1 0 -0.539725 1.312226 2.101245 14 1 0 1.151833 1.085833 1.389222 15 1 0 -1.151791 -1.093631 -1.387747 16 1 0 0.540217 -1.322384 -2.099817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3376188 3.5175345 2.2328808 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.0696103751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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=4687432. SCF Done: E(RHF) = -231.587096109 A.U. after 11 cycles Convg = 0.9926D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028042902 -0.023765493 0.004693691 2 6 0.009094941 0.026231577 -0.008724059 3 6 0.009522465 -0.023345365 -0.027262774 4 6 -0.005494662 0.023623878 0.028017045 5 6 -0.011495145 -0.026216503 0.005242082 6 6 -0.028772165 0.023466263 -0.000662770 7 1 -0.001602523 0.007505201 -0.004078492 8 1 -0.013616494 0.000031931 0.009498557 9 1 0.013721413 -0.000032590 -0.009346351 10 1 0.007942251 0.000845799 -0.008554216 11 1 0.001409138 -0.007880260 0.003394344 12 1 -0.007713327 -0.000958107 0.008138247 13 1 0.002702739 0.007854435 0.002570757 14 1 -0.010823592 -0.000827703 0.004374253 15 1 0.010353851 0.000941523 -0.004307638 16 1 -0.003271793 -0.007474588 -0.002992679 ------------------------------------------------------------------- Cartesian Forces: Max 0.028772165 RMS 0.013368933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015110729 RMS 0.004924118 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 --- 0.00451 0.00917 0.00925 0.01583 0.01677 Eigenvalues --- 0.01704 0.02257 0.02270 0.02276 0.02313 Eigenvalues --- 0.02712 0.02800 0.03130 0.03551 0.06213 Eigenvalues --- 0.06992 0.09592 0.09886 0.09945 0.11646 Eigenvalues --- 0.11948 0.12411 0.13392 0.13660 0.14902 Eigenvalues --- 0.14918 0.17770 0.21522 0.36030 0.36030 Eigenvalues --- 0.36030 0.36053 0.36056 0.36057 0.36057 Eigenvalues --- 0.36062 0.36275 0.36367 0.36373 0.38045 Eigenvalues --- 0.39972 0.400111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D15 D25 1 0.23251 0.23251 0.22376 0.22376 0.22357 D9 D10 D24 D11 D30 1 0.22357 0.22073 0.22073 0.21665 0.21665 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03764 -0.03764 0.00000 0.01677 2 R2 -0.65832 0.65832 0.00000 0.00917 3 R3 0.00173 -0.00173 -0.01320 0.00925 4 R4 0.00143 -0.00143 0.00506 0.01583 5 R5 -0.03722 0.03722 -0.00059 0.00451 6 R6 0.00000 0.00000 0.00000 0.01704 7 R7 0.65832 -0.65832 0.00000 0.02257 8 R8 -0.00173 0.00173 0.00072 0.02270 9 R9 -0.00143 0.00143 0.00000 0.02276 10 R10 -0.03764 0.03764 0.00228 0.02313 11 R11 -0.00143 0.00143 0.00000 0.02712 12 R12 -0.00173 0.00173 -0.00050 0.02800 13 R13 0.03722 -0.03722 0.00000 0.03130 14 R14 0.00000 0.00000 0.00025 0.03551 15 R15 0.00143 -0.00143 -0.00240 0.06213 16 R16 0.00173 -0.00173 -0.01299 0.06992 17 A1 0.07652 -0.07652 0.00479 0.09592 18 A2 0.00651 -0.00651 0.00000 0.09886 19 A3 -0.00196 0.00196 0.00000 0.09945 20 A4 -0.01999 0.01999 0.00027 0.11646 21 A5 0.00155 -0.00155 0.00000 0.11948 22 A6 -0.01445 0.01445 0.00000 0.12411 23 A7 -0.00035 0.00035 -0.00232 0.13392 24 A8 0.00808 -0.00808 0.00000 0.13660 25 A9 -0.00775 0.00775 0.00000 0.14902 26 A10 -0.07645 0.07645 -0.00003 0.14918 27 A11 -0.00639 0.00639 -0.00061 0.17770 28 A12 0.00238 -0.00238 0.00223 0.21522 29 A13 0.02006 -0.02006 0.00000 0.36030 30 A14 -0.00180 0.00180 0.00007 0.36030 31 A15 0.01459 -0.01459 0.00000 0.36030 32 A16 -0.07652 0.07652 -0.00090 0.36053 33 A17 -0.00155 0.00155 0.00000 0.36056 34 A18 0.01999 -0.01999 -0.00001 0.36057 35 A19 0.00196 -0.00196 0.00000 0.36057 36 A20 -0.00651 0.00651 -0.00110 0.36062 37 A21 0.01445 -0.01445 -0.01052 0.36275 38 A22 0.00035 -0.00035 0.00000 0.36367 39 A23 -0.00808 0.00808 -0.00242 0.36373 40 A24 0.00775 -0.00775 0.00000 0.38045 41 A25 0.07645 -0.07645 0.00000 0.39972 42 A26 0.00180 -0.00180 0.00070 0.40011 43 A27 -0.02006 0.02006 0.000001000.00000 44 A28 -0.00238 0.00238 0.000001000.00000 45 A29 0.00639 -0.00639 0.000001000.00000 46 A30 -0.01459 0.01459 0.000001000.00000 47 D1 0.07022 -0.07022 0.000001000.00000 48 D2 0.07185 -0.07185 0.000001000.00000 49 D3 0.05125 -0.05125 0.000001000.00000 50 D4 0.05287 -0.05287 0.000001000.00000 51 D5 -0.01137 0.01137 0.000001000.00000 52 D6 -0.00975 0.00975 0.000001000.00000 53 D7 0.00049 -0.00049 0.000001000.00000 54 D8 0.03953 -0.03953 0.000001000.00000 55 D9 0.08032 -0.08032 0.000001000.00000 56 D10 -0.07981 0.07981 0.000001000.00000 57 D11 -0.04078 0.04078 0.000001000.00000 58 D12 0.00001 -0.00001 0.000001000.00000 59 D13 -0.03918 0.03918 0.000001000.00000 60 D14 -0.00014 0.00014 0.000001000.00000 61 D15 0.04065 -0.04065 0.000001000.00000 62 D16 0.06988 -0.06988 0.000001000.00000 63 D17 0.05143 -0.05143 0.000001000.00000 64 D18 -0.01136 0.01136 0.000001000.00000 65 D19 0.07153 -0.07153 0.000001000.00000 66 D20 0.05308 -0.05308 0.000001000.00000 67 D21 -0.00971 0.00971 0.000001000.00000 68 D22 -0.00049 0.00049 0.000001000.00000 69 D23 0.03918 -0.03918 0.000001000.00000 70 D24 0.07981 -0.07981 0.000001000.00000 71 D25 -0.08032 0.08032 0.000001000.00000 72 D26 -0.04065 0.04065 0.000001000.00000 73 D27 -0.00001 0.00001 0.000001000.00000 74 D28 -0.03953 0.03953 0.000001000.00000 75 D29 0.00014 -0.00014 0.000001000.00000 76 D30 0.04078 -0.04078 0.000001000.00000 77 D31 -0.07022 0.07022 0.000001000.00000 78 D32 -0.07185 0.07185 0.000001000.00000 79 D33 0.01137 -0.01137 0.000001000.00000 80 D34 0.00975 -0.00975 0.000001000.00000 81 D35 -0.05125 0.05125 0.000001000.00000 82 D36 -0.05287 0.05287 0.000001000.00000 83 D37 -0.06988 0.06988 0.000001000.00000 84 D38 0.01136 -0.01136 0.000001000.00000 85 D39 -0.05143 0.05143 0.000001000.00000 86 D40 -0.07153 0.07153 0.000001000.00000 87 D41 0.00971 -0.00971 0.000001000.00000 88 D42 -0.05308 0.05308 0.000001000.00000 RFO step: Lambda0=1.677131980D-02 Lambda=-1.20279232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.03899502 RMS(Int)= 0.00156716 Iteration 2 RMS(Cart)= 0.00162377 RMS(Int)= 0.00072297 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00072297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072297 ClnCor: largest displacement from symmetrization is 1.10D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63762 -0.01144 0.00000 -0.01689 -0.01709 2.62053 R2 6.47469 -0.01511 0.00000 -0.18243 -0.18327 6.29142 R3 2.03127 -0.00106 0.00000 -0.00137 -0.00137 2.02990 R4 2.02847 -0.00303 0.00000 -0.00039 -0.00039 2.02808 R5 2.64073 -0.00892 0.00000 -0.00700 -0.00720 2.63353 R6 2.03545 -0.00030 0.00000 0.00076 0.00076 2.03621 R7 6.47469 -0.01511 0.00000 -0.18443 -0.18327 6.29142 R8 2.03320 -0.00176 0.00000 -0.00203 -0.00130 2.03190 R9 2.02851 -0.00299 0.00000 -0.00022 -0.00018 2.02833 R10 2.63762 -0.01144 0.00000 -0.01677 -0.01709 2.62053 R11 2.02847 -0.00303 0.00000 -0.00039 -0.00039 2.02808 R12 2.03127 -0.00106 0.00000 -0.00136 -0.00137 2.02990 R13 2.64073 -0.00892 0.00000 -0.00711 -0.00720 2.63353 R14 2.03545 -0.00030 0.00000 0.00076 0.00076 2.03621 R15 2.02851 -0.00299 0.00000 -0.00023 -0.00018 2.02833 R16 2.03320 -0.00176 0.00000 -0.00203 -0.00130 2.03190 A1 0.94461 0.00035 0.00000 0.00089 0.00085 0.94546 A2 2.02098 0.00602 0.00000 0.02605 0.02518 2.04616 A3 2.17218 -0.00441 0.00000 -0.02380 -0.02466 2.14752 A4 2.26110 0.00536 0.00000 0.05479 0.05433 2.31543 A5 1.66600 -0.00047 0.00000 0.00808 0.00770 1.67369 A6 2.07489 -0.00280 0.00000 -0.01693 -0.01862 2.05627 A7 2.19127 0.00207 0.00000 -0.01385 -0.01412 2.17715 A8 2.01136 -0.00009 0.00000 0.00793 0.00809 2.01945 A9 2.01082 -0.00042 0.00000 0.00658 0.00666 2.01748 A10 0.95170 0.00217 0.00000 0.02306 0.02278 0.97448 A11 2.02065 0.00507 0.00000 0.02357 0.02154 2.04219 A12 2.17337 -0.00415 0.00000 -0.02731 -0.02895 2.14442 A13 2.26215 0.00473 0.00000 0.05444 0.05406 2.31621 A14 1.66895 -0.00068 0.00000 0.01139 0.01235 1.68129 A15 2.07193 -0.00238 0.00000 -0.01778 -0.02086 2.05106 A16 0.94461 0.00035 0.00000 0.00112 0.00085 0.94546 A17 1.66600 -0.00047 0.00000 0.00808 0.00770 1.67369 A18 2.26110 0.00536 0.00000 0.05473 0.05433 2.31543 A19 2.17218 -0.00441 0.00000 -0.02381 -0.02466 2.14752 A20 2.02098 0.00602 0.00000 0.02607 0.02518 2.04616 A21 2.07489 -0.00280 0.00000 -0.01697 -0.01862 2.05627 A22 2.19127 0.00207 0.00000 -0.01385 -0.01412 2.17715 A23 2.01136 -0.00009 0.00000 0.00796 0.00809 2.01945 A24 2.01082 -0.00042 0.00000 0.00655 0.00666 2.01748 A25 0.95170 0.00217 0.00000 0.02282 0.02278 0.97448 A26 1.66895 -0.00068 0.00000 0.01138 0.01235 1.68129 A27 2.26215 0.00473 0.00000 0.05450 0.05406 2.31621 A28 2.17337 -0.00415 0.00000 -0.02730 -0.02895 2.14442 A29 2.02065 0.00507 0.00000 0.02355 0.02154 2.04219 A30 2.07193 -0.00238 0.00000 -0.01773 -0.02086 2.05106 D1 0.97933 -0.00090 0.00000 -0.07564 -0.07609 0.90324 D2 -1.74883 -0.00516 0.00000 -0.07959 -0.07995 -1.82878 D3 3.10083 0.00246 0.00000 -0.02196 -0.02214 3.07870 D4 0.37267 -0.00180 0.00000 -0.02590 -0.02599 0.34667 D5 -0.22960 -0.00506 0.00000 -0.11399 -0.11379 -0.34338 D6 -2.95776 -0.00932 0.00000 -0.11794 -0.11764 -3.07540 D7 3.13832 -0.00015 0.00000 -0.01044 -0.01056 3.12776 D8 0.88709 0.00569 0.00000 0.04506 0.04549 0.93258 D9 -1.47053 0.00582 0.00000 0.00649 0.00660 -1.46393 D10 1.46821 -0.00569 0.00000 -0.01351 -0.01367 1.45455 D11 -0.78302 0.00015 0.00000 0.04199 0.04239 -0.74063 D12 -3.14064 0.00028 0.00000 0.00341 0.00350 -3.13714 D13 -0.88945 -0.00573 0.00000 -0.04917 -0.04971 -0.93916 D14 -3.14068 0.00011 0.00000 0.00633 0.00634 -3.13434 D15 0.78488 0.00024 0.00000 -0.03225 -0.03254 0.75234 D16 -0.98503 0.00001 0.00000 0.05755 0.05820 -0.92683 D17 -3.10891 -0.00337 0.00000 0.00012 -0.00028 -3.10918 D18 0.23445 0.00530 0.00000 0.12607 0.12586 0.36031 D19 1.74324 0.00433 0.00000 0.06178 0.06235 1.80560 D20 -0.38063 0.00095 0.00000 0.00435 0.00388 -0.37675 D21 2.96273 0.00962 0.00000 0.13029 0.13002 3.09274 D22 3.13832 -0.00015 0.00000 -0.01044 -0.01056 3.12776 D23 -0.88945 -0.00573 0.00000 -0.04929 -0.04971 -0.93916 D24 1.46821 -0.00569 0.00000 -0.01376 -0.01367 1.45455 D25 -1.47053 0.00582 0.00000 0.00673 0.00660 -1.46393 D26 0.78488 0.00024 0.00000 -0.03212 -0.03254 0.75234 D27 -3.14064 0.00028 0.00000 0.00341 0.00350 -3.13714 D28 0.88709 0.00569 0.00000 0.04518 0.04549 0.93258 D29 -3.14068 0.00011 0.00000 0.00633 0.00634 -3.13434 D30 -0.78302 0.00015 0.00000 0.04186 0.04239 -0.74063 D31 0.97933 -0.00090 0.00000 -0.07543 -0.07609 0.90324 D32 -1.74883 -0.00516 0.00000 -0.07937 -0.07995 -1.82878 D33 -0.22960 -0.00506 0.00000 -0.11403 -0.11379 -0.34338 D34 -2.95776 -0.00932 0.00000 -0.11797 -0.11764 -3.07540 D35 3.10083 0.00246 0.00000 -0.02180 -0.02214 3.07870 D36 0.37267 -0.00180 0.00000 -0.02574 -0.02599 0.34667 D37 -0.98503 0.00001 0.00000 0.05777 0.05820 -0.92683 D38 0.23445 0.00530 0.00000 0.12603 0.12586 0.36031 D39 -3.10891 -0.00337 0.00000 0.00027 -0.00028 -3.10918 D40 1.74324 0.00433 0.00000 0.06200 0.06235 1.80560 D41 2.96273 0.00962 0.00000 0.13026 0.13002 3.09274 D42 -0.38063 0.00095 0.00000 0.00451 0.00388 -0.37675 Item Value Threshold Converged? Maximum Force 0.015111 0.000450 NO RMS Force 0.004924 0.000300 NO Maximum Displacement 0.126148 0.001800 NO RMS Displacement 0.038906 0.001200 NO Predicted change in Energy=-1.644780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908026 1.306446 -0.226629 2 6 0 -2.406196 0.709931 0.920258 3 6 0 -1.474283 1.293667 1.776365 4 6 0 -1.048782 0.969967 -1.509704 5 6 0 -0.153082 1.557705 -0.629193 6 6 0 0.313074 0.965188 0.542878 7 1 0 -3.577785 0.723518 -0.831176 8 1 0 -2.450968 -0.366364 0.945167 9 1 0 -0.109519 2.634007 -0.655856 10 1 0 0.282784 -0.094339 0.711879 11 1 0 0.983232 1.546232 1.150662 12 1 0 -2.868129 2.364594 -0.401310 13 1 0 -1.147059 0.706359 2.615484 14 1 0 -1.301278 2.352297 1.814401 15 1 0 -1.230508 -0.087290 -1.540774 16 1 0 -1.373115 1.559139 -2.347286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386727 0.000000 3 C 2.463283 1.393602 0.000000 4 C 2.283919 2.795515 3.329276 0.000000 5 C 2.795515 2.862873 2.757172 1.386727 0.000000 6 C 3.329276 2.757172 2.196368 2.463283 1.393602 7 H 1.074179 2.107208 3.398390 2.630017 3.530616 8 H 2.092916 1.077514 2.097738 3.127026 3.385399 9 H 3.127026 3.385399 3.094316 2.092916 1.077514 10 H 3.608914 2.814406 2.479310 2.800222 2.172027 11 H 4.134769 3.498672 2.548465 3.396867 2.111688 12 H 1.073212 2.167449 2.798564 2.546280 2.841563 13 H 3.396867 2.111688 1.075234 4.134769 3.498672 14 H 2.800222 2.172027 1.073348 3.608914 2.814406 15 H 2.546280 2.841563 3.601372 1.073212 2.167449 16 H 2.630017 3.530616 4.133425 1.074179 2.107208 6 7 8 9 10 6 C 0.000000 7 H 4.133425 0.000000 8 H 3.094316 2.369167 0.000000 9 H 2.097738 3.963530 4.128908 0.000000 10 H 1.073348 4.237204 2.757140 3.077088 0.000000 11 H 1.075234 5.040577 3.936239 2.375051 1.837017 12 H 3.601372 1.838893 3.073297 2.783398 4.148951 13 H 2.548465 4.217604 2.375051 3.936239 2.511828 14 H 2.479310 3.851555 3.077088 2.757140 3.116221 15 H 2.798564 2.582759 2.783398 3.073297 2.713770 16 H 3.398390 2.803109 3.963530 2.369167 3.851555 11 12 13 14 15 11 H 0.000000 12 H 4.232177 0.000000 13 H 2.718314 3.848749 0.000000 14 H 2.511828 2.713770 1.837017 0.000000 15 H 3.848749 3.160999 4.232177 4.148951 0.000000 16 H 4.217604 2.582759 5.040577 4.237204 1.838893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064512 1.140136 -1.231488 2 6 0 -0.546835 1.322869 -0.000279 3 6 0 0.064512 1.096288 1.231405 4 6 0 -0.064512 -1.140136 -1.231488 5 6 0 0.546835 -1.322869 -0.000279 6 6 0 -0.064512 -1.096288 1.231405 7 1 0 -0.538101 1.294141 -2.107273 8 1 0 -1.623305 1.275481 -0.001344 9 1 0 1.623305 -1.275481 -0.001344 10 1 0 -1.130206 -1.072541 1.357136 11 1 0 0.536098 -1.248962 2.110089 12 1 0 1.129851 1.105176 -1.356438 13 1 0 -0.536098 1.248962 2.110089 14 1 0 1.130206 1.072541 1.357136 15 1 0 -1.129851 -1.105176 -1.356438 16 1 0 0.538101 -1.294141 -2.107273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4091084 3.7264272 2.3260235 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 227.0849955738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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=4687432. SCF Done: E(RHF) = -231.603363203 A.U. after 11 cycles Convg = 0.9973D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018088290 -0.016016006 0.008446238 2 6 -0.000293660 0.012994990 -0.011114520 3 6 0.015965037 -0.013065091 -0.020182956 4 6 0.001522692 0.015892838 0.020003418 5 6 -0.010335257 -0.012928234 -0.004304853 6 6 -0.024489453 0.013118629 0.007816584 7 1 -0.000956594 0.004989895 -0.003050963 8 1 -0.009961905 0.000863538 0.007177500 9 1 0.010248626 -0.000865339 -0.006761554 10 1 0.007283063 0.000494335 -0.006723959 11 1 0.002087460 -0.005799900 0.001552766 12 1 -0.005230741 -0.001014607 0.005225661 13 1 0.000731922 0.005782193 0.002537311 14 1 -0.008877158 -0.000484323 0.004411404 15 1 0.006748824 0.001005073 -0.003023377 16 1 -0.002531145 -0.004967990 -0.002008701 ------------------------------------------------------------------- Cartesian Forces: Max 0.024489453 RMS 0.009490533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011279475 RMS 0.003825652 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 --- 0.00438 0.00505 0.00886 0.01483 0.01558 Eigenvalues --- 0.01709 0.02182 0.02220 0.02262 0.02429 Eigenvalues --- 0.02616 0.02743 0.03186 0.03732 0.06009 Eigenvalues --- 0.06956 0.09247 0.09440 0.09691 0.11468 Eigenvalues --- 0.12242 0.12427 0.13240 0.13800 0.14891 Eigenvalues --- 0.14907 0.18062 0.21391 0.36030 0.36030 Eigenvalues --- 0.36030 0.36051 0.36057 0.36057 0.36057 Eigenvalues --- 0.36064 0.36296 0.36367 0.36373 0.38220 Eigenvalues --- 0.39969 0.401851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D25 D9 D26 D15 D7 1 0.21805 0.21805 0.21753 0.21753 0.21427 D22 D13 D23 D12 D27 1 0.21427 0.21375 0.21375 0.18971 0.18971 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9972 Tangent TS vect // Eig F Eigenval 1 R1 0.03697 -0.00529 0.00000 0.01483 2 R2 -0.65873 0.65991 0.02031 0.00505 3 R3 0.00173 0.00000 0.00000 0.00886 4 R4 0.00143 0.00000 -0.01367 0.00438 5 R5 -0.03515 0.00581 0.00161 0.01558 6 R6 0.00000 0.00000 0.00000 0.01709 7 R7 0.65873 -0.65991 0.00000 0.02182 8 R8 -0.00173 0.00000 -0.00007 0.02220 9 R9 -0.00143 0.00000 0.00000 0.02262 10 R10 -0.03697 0.00529 0.00523 0.02429 11 R11 -0.00143 0.00000 0.00000 0.02616 12 R12 -0.00173 0.00000 0.00078 0.02743 13 R13 0.03515 -0.00581 0.00000 0.03186 14 R14 0.00000 0.00000 0.00171 0.03732 15 R15 0.00143 0.00000 -0.00866 0.06009 16 R16 0.00173 0.00000 -0.01641 0.06956 17 A1 0.07547 -0.07955 0.00530 0.09247 18 A2 0.00455 -0.00687 0.00000 0.09440 19 A3 -0.00499 0.00960 0.00000 0.09691 20 A4 -0.01905 0.01222 -0.00028 0.11468 21 A5 0.00319 0.00484 0.00000 0.12242 22 A6 -0.01441 0.01308 0.00000 0.12427 23 A7 -0.00131 0.00065 -0.00302 0.13240 24 A8 0.00899 0.00022 0.00000 0.13800 25 A9 -0.00771 -0.00016 0.00000 0.14891 26 A10 -0.07529 0.07889 -0.00051 0.14907 27 A11 -0.00422 0.00499 -0.00621 0.18062 28 A12 0.00648 -0.00734 -0.00075 0.21391 29 A13 0.01924 -0.01192 0.00000 0.36030 30 A14 -0.00443 -0.00713 0.00043 0.36030 31 A15 0.01517 -0.01393 0.00000 0.36030 32 A16 -0.07547 0.07955 -0.00133 0.36051 33 A17 -0.00319 -0.00484 0.00026 0.36057 34 A18 0.01905 -0.01222 0.00000 0.36057 35 A19 0.00499 -0.00960 0.00000 0.36057 36 A20 -0.00455 0.00687 -0.00044 0.36064 37 A21 0.01441 -0.01308 -0.01146 0.36296 38 A22 0.00131 -0.00065 0.00000 0.36367 39 A23 -0.00899 -0.00022 -0.00334 0.36373 40 A24 0.00771 0.00016 0.00000 0.38220 41 A25 0.07529 -0.07889 0.00000 0.39969 42 A26 0.00443 0.00713 0.00945 0.40185 43 A27 -0.01924 0.01192 0.000001000.00000 44 A28 -0.00648 0.00734 0.000001000.00000 45 A29 0.00422 -0.00499 0.000001000.00000 46 A30 -0.01517 0.01393 0.000001000.00000 47 D1 0.06834 -0.06450 0.000001000.00000 48 D2 0.06998 -0.06644 0.000001000.00000 49 D3 0.05191 -0.05584 0.000001000.00000 50 D4 0.05355 -0.05778 0.000001000.00000 51 D5 -0.01158 0.01132 0.000001000.00000 52 D6 -0.00995 0.00938 0.000001000.00000 53 D7 0.00200 -0.00334 0.000001000.00000 54 D8 0.04003 -0.03499 0.000001000.00000 55 D9 0.08304 -0.08439 0.000001000.00000 56 D10 -0.08118 0.08247 0.000001000.00000 57 D11 -0.04314 0.05083 0.000001000.00000 58 D12 -0.00013 0.00143 0.000001000.00000 59 D13 -0.03841 0.03811 0.000001000.00000 60 D14 -0.00038 0.00647 0.000001000.00000 61 D15 0.04263 -0.04293 0.000001000.00000 62 D16 0.06671 -0.06406 0.000001000.00000 63 D17 0.05233 -0.05876 0.000001000.00000 64 D18 -0.01126 0.00060 0.000001000.00000 65 D19 0.06855 -0.06204 0.000001000.00000 66 D20 0.05417 -0.05674 0.000001000.00000 67 D21 -0.00942 0.00261 0.000001000.00000 68 D22 -0.00200 0.00334 0.000001000.00000 69 D23 0.03841 -0.03811 0.000001000.00000 70 D24 0.08118 -0.08247 0.000001000.00000 71 D25 -0.08304 0.08439 0.000001000.00000 72 D26 -0.04263 0.04293 0.000001000.00000 73 D27 0.00013 -0.00143 0.000001000.00000 74 D28 -0.04003 0.03499 0.000001000.00000 75 D29 0.00038 -0.00647 0.000001000.00000 76 D30 0.04314 -0.05083 0.000001000.00000 77 D31 -0.06834 0.06450 0.000001000.00000 78 D32 -0.06998 0.06644 0.000001000.00000 79 D33 0.01158 -0.01132 0.000001000.00000 80 D34 0.00995 -0.00938 0.000001000.00000 81 D35 -0.05191 0.05584 0.000001000.00000 82 D36 -0.05355 0.05778 0.000001000.00000 83 D37 -0.06671 0.06406 0.000001000.00000 84 D38 0.01126 -0.00060 0.000001000.00000 85 D39 -0.05233 0.05876 0.000001000.00000 86 D40 -0.06855 0.06204 0.000001000.00000 87 D41 0.00942 -0.00261 0.000001000.00000 88 D42 -0.05417 0.05674 0.000001000.00000 RFO step: Lambda0=1.483308382D-02 Lambda=-2.53302248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.06106375 RMS(Int)= 0.00342343 Iteration 2 RMS(Cart)= 0.00362670 RMS(Int)= 0.00180243 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00180241 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00180241 ClnCor: largest displacement from symmetrization is 1.08D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62053 -0.01128 0.00000 -0.03489 -0.03404 2.58649 R2 6.29142 -0.00972 0.00000 -0.14993 -0.15065 6.14077 R3 2.02990 -0.00039 0.00000 -0.00032 -0.00032 2.02958 R4 2.02808 -0.00205 0.00000 -0.00143 -0.00143 2.02665 R5 2.63353 0.00062 0.00000 0.01606 0.01689 2.65041 R6 2.03621 -0.00028 0.00000 0.00027 0.00027 2.03648 R7 6.29142 -0.00972 0.00000 -0.14995 -0.15065 6.14077 R8 2.03190 -0.00096 0.00000 -0.00086 -0.00085 2.03104 R9 2.02833 -0.00175 0.00000 -0.00004 -0.00004 2.02830 R10 2.62053 -0.01128 0.00000 -0.03489 -0.03404 2.58649 R11 2.02808 -0.00205 0.00000 -0.00143 -0.00143 2.02665 R12 2.02990 -0.00039 0.00000 -0.00032 -0.00032 2.02958 R13 2.63353 0.00062 0.00000 0.01606 0.01689 2.65041 R14 2.03621 -0.00028 0.00000 0.00027 0.00027 2.03648 R15 2.02833 -0.00175 0.00000 -0.00004 -0.00004 2.02830 R16 2.03190 -0.00096 0.00000 -0.00086 -0.00085 2.03104 A1 0.94546 -0.00206 0.00000 -0.02714 -0.02532 0.92014 A2 2.04616 0.00540 0.00000 0.03606 0.03566 2.08182 A3 2.14752 -0.00386 0.00000 -0.02837 -0.02863 2.11889 A4 2.31543 0.00485 0.00000 0.06038 0.05980 2.37523 A5 1.67369 -0.00057 0.00000 0.00245 0.00092 1.67461 A6 2.05627 -0.00241 0.00000 -0.02131 -0.02208 2.03419 A7 2.17715 -0.00132 0.00000 -0.03101 -0.02959 2.14756 A8 2.01945 0.00172 0.00000 0.02051 0.02013 2.03959 A9 2.01748 0.00051 0.00000 0.01457 0.01375 2.03123 A10 0.97448 0.00565 0.00000 0.06953 0.06992 1.04439 A11 2.04219 0.00105 0.00000 0.01315 0.00705 2.04924 A12 2.14442 -0.00245 0.00000 -0.04211 -0.04805 2.09637 A13 2.31621 0.00258 0.00000 0.05891 0.05676 2.37297 A14 1.68129 -0.00067 0.00000 0.01793 0.02127 1.70257 A15 2.05106 -0.00129 0.00000 -0.02721 -0.03242 2.01864 A16 0.94546 -0.00206 0.00000 -0.02714 -0.02532 0.92014 A17 1.67369 -0.00057 0.00000 0.00245 0.00092 1.67461 A18 2.31543 0.00485 0.00000 0.06038 0.05980 2.37523 A19 2.14752 -0.00386 0.00000 -0.02837 -0.02863 2.11889 A20 2.04616 0.00540 0.00000 0.03606 0.03566 2.08182 A21 2.05627 -0.00241 0.00000 -0.02131 -0.02208 2.03419 A22 2.17715 -0.00132 0.00000 -0.03101 -0.02959 2.14756 A23 2.01945 0.00172 0.00000 0.02051 0.02013 2.03959 A24 2.01748 0.00051 0.00000 0.01457 0.01375 2.03123 A25 0.97448 0.00565 0.00000 0.06953 0.06992 1.04439 A26 1.68129 -0.00067 0.00000 0.01793 0.02127 1.70257 A27 2.31621 0.00258 0.00000 0.05891 0.05676 2.37297 A28 2.14442 -0.00245 0.00000 -0.04211 -0.04805 2.09637 A29 2.04219 0.00105 0.00000 0.01315 0.00705 2.04924 A30 2.05106 -0.00129 0.00000 -0.02721 -0.03242 2.01864 D1 0.90324 -0.00256 0.00000 -0.09232 -0.09240 0.81084 D2 -1.82878 -0.00531 0.00000 -0.10832 -0.10870 -1.93749 D3 3.07870 0.00038 0.00000 -0.03972 -0.03946 3.03924 D4 0.34667 -0.00237 0.00000 -0.05572 -0.05577 0.29091 D5 -0.34338 -0.00356 0.00000 -0.09869 -0.09912 -0.44251 D6 -3.07540 -0.00631 0.00000 -0.11470 -0.11543 3.09235 D7 3.12776 -0.00043 0.00000 -0.03333 -0.03311 3.09465 D8 0.93258 0.00413 0.00000 0.05775 0.05804 0.99062 D9 -1.46393 0.00443 0.00000 0.01133 0.01204 -1.45189 D10 1.45455 -0.00371 0.00000 -0.02616 -0.02632 1.42822 D11 -0.74063 0.00086 0.00000 0.06492 0.06483 -0.67580 D12 -3.13714 0.00115 0.00000 0.01850 0.01882 -3.11832 D13 -0.93916 -0.00414 0.00000 -0.06101 -0.06097 -1.00013 D14 -3.13434 0.00042 0.00000 0.03006 0.03018 -3.10416 D15 0.75234 0.00072 0.00000 -0.01635 -0.01582 0.73652 D16 -0.92683 -0.00101 0.00000 0.02422 0.02498 -0.90185 D17 -3.10918 -0.00449 0.00000 -0.05148 -0.05176 3.12225 D18 0.36031 0.00511 0.00000 0.14919 0.14657 0.50688 D19 1.80560 0.00199 0.00000 0.04147 0.04261 1.84821 D20 -0.37675 -0.00149 0.00000 -0.03424 -0.03413 -0.41088 D21 3.09274 0.00811 0.00000 0.16643 0.16420 -3.02624 D22 3.12776 -0.00043 0.00000 -0.03333 -0.03311 3.09465 D23 -0.93916 -0.00414 0.00000 -0.06101 -0.06097 -1.00013 D24 1.45455 -0.00371 0.00000 -0.02616 -0.02632 1.42822 D25 -1.46393 0.00443 0.00000 0.01134 0.01204 -1.45189 D26 0.75234 0.00072 0.00000 -0.01635 -0.01582 0.73652 D27 -3.13714 0.00115 0.00000 0.01850 0.01882 -3.11832 D28 0.93258 0.00413 0.00000 0.05775 0.05804 0.99062 D29 -3.13434 0.00042 0.00000 0.03006 0.03018 -3.10416 D30 -0.74063 0.00086 0.00000 0.06492 0.06483 -0.67580 D31 0.90324 -0.00256 0.00000 -0.09232 -0.09240 0.81084 D32 -1.82878 -0.00531 0.00000 -0.10832 -0.10870 -1.93749 D33 -0.34338 -0.00356 0.00000 -0.09869 -0.09912 -0.44251 D34 -3.07540 -0.00631 0.00000 -0.11470 -0.11543 3.09235 D35 3.07870 0.00038 0.00000 -0.03971 -0.03946 3.03924 D36 0.34667 -0.00237 0.00000 -0.05572 -0.05577 0.29091 D37 -0.92683 -0.00101 0.00000 0.02423 0.02498 -0.90185 D38 0.36031 0.00511 0.00000 0.14919 0.14657 0.50688 D39 -3.10918 -0.00449 0.00000 -0.05148 -0.05176 3.12225 D40 1.80560 0.00199 0.00000 0.04147 0.04261 1.84821 D41 3.09274 0.00811 0.00000 0.16643 0.16420 -3.02624 D42 -0.37675 -0.00149 0.00000 -0.03424 -0.03413 -0.41088 Item Value Threshold Converged? Maximum Force 0.011279 0.000450 NO RMS Force 0.003826 0.000300 NO Maximum Displacement 0.188521 0.001800 NO RMS Displacement 0.060066 0.001200 NO Predicted change in Energy=-1.535561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925140 1.287498 -0.196368 2 6 0 -2.403967 0.690793 0.919740 3 6 0 -1.395552 1.275743 1.699513 4 6 0 -1.014336 0.988806 -1.514821 5 6 0 -0.154281 1.576836 -0.627182 6 6 0 0.213312 0.983244 0.589221 7 1 0 -3.627123 0.745746 -0.802353 8 1 0 -2.504279 -0.379796 0.991305 9 1 0 -0.047379 2.647383 -0.689186 10 1 0 0.232294 -0.085838 0.682680 11 1 0 0.909694 1.517121 1.209853 12 1 0 -2.905677 2.352464 -0.321384 13 1 0 -1.065460 0.735419 2.567987 14 1 0 -1.310637 2.344173 1.756777 15 1 0 -1.142404 -0.075478 -1.547358 16 1 0 -1.328714 1.536941 -2.383272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368713 0.000000 3 C 2.436009 1.402538 0.000000 4 C 2.340664 2.819038 3.249554 0.000000 5 C 2.819038 2.870388 2.654227 1.368713 0.000000 6 C 3.249554 2.654227 1.976550 2.436009 1.402538 7 H 1.074008 2.112992 3.394133 2.719071 3.575196 8 H 2.089870 1.077657 2.114626 3.220818 3.459826 9 H 3.220818 3.459826 3.066733 2.089870 1.077657 10 H 3.553613 2.758482 2.353239 2.745533 2.151665 11 H 4.090982 3.427438 2.369007 3.377107 2.123749 12 H 1.072456 2.133835 2.742960 2.619356 2.874941 13 H 3.377107 2.123749 1.074782 4.090982 3.427438 14 H 2.745533 2.151665 1.073328 3.553613 2.758482 15 H 2.619356 2.874941 3.525912 1.072456 2.133835 16 H 2.719071 3.575196 4.091677 1.074008 2.112992 6 7 8 9 10 6 C 0.000000 7 H 4.091677 0.000000 8 H 3.066733 2.396837 0.000000 9 H 2.114626 4.055071 4.245494 0.000000 10 H 1.073328 4.218050 2.769565 3.070950 0.000000 11 H 1.074782 5.022619 3.911684 2.408284 1.818312 12 H 3.525912 1.825749 3.057697 2.896916 4.098819 13 H 2.369007 4.233369 2.408284 3.911684 2.431669 14 H 2.353239 3.803974 3.070950 2.769565 3.072340 15 H 2.742960 2.720895 2.896916 3.057697 2.619727 16 H 3.394133 2.899651 4.055071 2.396837 3.803974 11 12 13 14 15 11 H 0.000000 12 H 4.195181 0.000000 13 H 2.521274 3.788099 0.000000 14 H 2.431669 2.619727 1.818312 0.000000 15 H 3.788099 3.241458 4.195181 4.098819 0.000000 16 H 4.233369 2.720895 5.022619 4.218050 1.825749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129727 1.163120 -1.215707 2 6 0 -0.466010 1.357430 0.001140 3 6 0 0.129727 0.979724 1.213389 4 6 0 -0.129727 -1.163120 -1.215707 5 6 0 0.466010 -1.357430 0.001140 6 6 0 -0.129727 -0.979724 1.213389 7 1 0 -0.419095 1.387931 -2.111111 8 1 0 -1.538513 1.462544 0.006945 9 1 0 1.538513 -1.462544 0.006945 10 1 0 -1.198969 -0.960360 1.304921 11 1 0 0.411034 -1.191745 2.117702 12 1 0 1.195676 1.094131 -1.311387 13 1 0 -0.411034 1.191745 2.117702 14 1 0 1.198969 0.960360 1.304921 15 1 0 -1.195676 -1.094131 -1.311387 16 1 0 0.419095 -1.387931 -2.111111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151316 3.8193262 2.3855852 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.2674353626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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=4687432. SCF Done: E(RHF) = -231.621842840 A.U. after 13 cycles Convg = 0.3052D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002465116 -0.011795008 0.026616308 2 6 -0.017557185 0.001325919 -0.028727634 3 6 0.041898399 -0.002789608 -0.014834079 4 6 0.025799259 0.011648458 0.007234539 5 6 -0.020606352 -0.001086231 -0.026636217 6 6 -0.028758986 0.002707085 0.033895429 7 1 0.001557089 0.001476710 -0.002916832 8 1 -0.005438368 0.001291820 0.004729394 9 1 0.006349574 -0.001297543 -0.003407507 10 1 0.007914183 -0.001150107 -0.005368357 11 1 0.005935379 -0.004352775 -0.001544147 12 1 0.001356924 -0.000761168 -0.000913588 13 1 -0.003537223 0.004337713 0.005023152 14 1 -0.007828161 0.001149567 0.005493148 15 1 -0.001333499 0.000761021 0.000947570 16 1 -0.003285917 -0.001465852 0.000408821 ------------------------------------------------------------------- Cartesian Forces: Max 0.041898399 RMS 0.013215427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023393254 RMS 0.006994698 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 --- -0.04528 0.00465 0.00858 0.01474 0.01600 Eigenvalues --- 0.01707 0.02031 0.02140 0.02362 0.02412 Eigenvalues --- 0.02626 0.02853 0.03363 0.04390 0.05474 Eigenvalues --- 0.07558 0.08721 0.08934 0.09465 0.11240 Eigenvalues --- 0.11870 0.12713 0.13127 0.14298 0.14900 Eigenvalues --- 0.14920 0.18801 0.21207 0.36030 0.36030 Eigenvalues --- 0.36030 0.36055 0.36057 0.36057 0.36057 Eigenvalues --- 0.36065 0.36364 0.36367 0.36421 0.38207 Eigenvalues --- 0.39925 0.402441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D41 D21 R2 R7 D18 1 0.23478 0.23478 -0.22719 -0.22719 0.22136 D38 D32 D2 D31 D1 1 0.22136 -0.21811 -0.21811 -0.21007 -0.21007 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9899 Tangent TS vect // Eig F Eigenval 1 R1 0.03783 -0.00490 0.00000 0.01474 2 R2 -0.65764 0.65116 0.00066 0.00465 3 R3 0.00173 0.00000 0.00000 0.00858 4 R4 0.00143 0.00000 0.04810 -0.04528 5 R5 -0.03060 0.00706 0.00155 0.01600 6 R6 0.00000 0.00000 0.00000 0.01707 7 R7 0.65764 -0.65116 0.00000 0.02031 8 R8 -0.00173 0.00000 0.00091 0.02140 9 R9 -0.00143 0.00000 0.00000 0.02362 10 R10 -0.03783 0.00490 0.00232 0.02412 11 R11 -0.00143 0.00000 0.00000 0.02626 12 R12 -0.00173 0.00000 0.00197 0.02853 13 R13 0.03060 -0.00706 0.00000 0.03363 14 R14 0.00000 0.00000 -0.00007 0.04390 15 R15 0.00143 0.00000 -0.00813 0.05474 16 R16 0.00173 0.00000 0.00625 0.07558 17 A1 0.07561 -0.07882 0.00000 0.08721 18 A2 0.00216 -0.01454 0.00222 0.08934 19 A3 -0.00705 0.00954 0.00000 0.09465 20 A4 -0.01917 0.01873 -0.00274 0.11240 21 A5 0.00442 0.00860 0.00000 0.11870 22 A6 -0.01347 0.01721 0.00000 0.12713 23 A7 -0.00466 0.00301 -0.00248 0.13127 24 A8 0.01047 -0.00001 0.00000 0.14298 25 A9 -0.00583 -0.00045 0.00000 0.14900 26 A10 -0.07484 0.07745 -0.00132 0.14920 27 A11 -0.00067 0.00720 0.02218 0.18801 28 A12 0.01261 -0.00085 0.00279 0.21207 29 A13 0.01967 -0.01546 -0.00121 0.36030 30 A14 -0.00958 -0.01457 0.00000 0.36030 31 A15 0.01692 -0.01772 0.00000 0.36030 32 A16 -0.07561 0.07882 -0.00067 0.36055 33 A17 -0.00442 -0.00860 0.00000 0.36057 34 A18 0.01917 -0.01873 0.00000 0.36057 35 A19 0.00705 -0.00954 0.00035 0.36057 36 A20 -0.00216 0.01454 0.00056 0.36065 37 A21 0.01347 -0.01721 0.00000 0.36364 38 A22 0.00466 -0.00301 0.00000 0.36367 39 A23 -0.01047 0.00001 -0.00249 0.36421 40 A24 0.00583 0.00045 0.00000 0.38207 41 A25 0.07484 -0.07745 0.00000 0.39925 42 A26 0.00958 0.01457 0.03668 0.40244 43 A27 -0.01967 0.01546 0.000001000.00000 44 A28 -0.01261 0.00085 0.000001000.00000 45 A29 0.00067 -0.00720 0.000001000.00000 46 A30 -0.01692 0.01772 0.000001000.00000 47 D1 0.06957 -0.06499 0.000001000.00000 48 D2 0.07072 -0.07223 0.000001000.00000 49 D3 0.05334 -0.04316 0.000001000.00000 50 D4 0.05448 -0.05040 0.000001000.00000 51 D5 -0.01180 0.00167 0.000001000.00000 52 D6 -0.01066 -0.00557 0.000001000.00000 53 D7 0.00832 -0.01099 0.000001000.00000 54 D8 0.04297 -0.01794 0.000001000.00000 55 D9 0.08870 -0.10187 0.000001000.00000 56 D10 -0.08125 0.10106 0.000001000.00000 57 D11 -0.04660 0.09411 0.000001000.00000 58 D12 -0.00087 0.01018 0.000001000.00000 59 D13 -0.03603 0.02679 0.000001000.00000 60 D14 -0.00138 0.01983 0.000001000.00000 61 D15 0.04435 -0.06410 0.000001000.00000 62 D16 0.06271 -0.06029 0.000001000.00000 63 D17 0.05392 -0.05481 0.000001000.00000 64 D18 -0.00987 -0.02641 0.000001000.00000 65 D19 0.06496 -0.05300 0.000001000.00000 66 D20 0.05617 -0.04752 0.000001000.00000 67 D21 -0.00763 -0.01911 0.000001000.00000 68 D22 -0.00832 0.01099 0.000001000.00000 69 D23 0.03603 -0.02679 0.000001000.00000 70 D24 0.08125 -0.10106 0.000001000.00000 71 D25 -0.08870 0.10187 0.000001000.00000 72 D26 -0.04435 0.06410 0.000001000.00000 73 D27 0.00087 -0.01018 0.000001000.00000 74 D28 -0.04297 0.01794 0.000001000.00000 75 D29 0.00138 -0.01983 0.000001000.00000 76 D30 0.04660 -0.09411 0.000001000.00000 77 D31 -0.06957 0.06499 0.000001000.00000 78 D32 -0.07072 0.07223 0.000001000.00000 79 D33 0.01180 -0.00167 0.000001000.00000 80 D34 0.01066 0.00557 0.000001000.00000 81 D35 -0.05334 0.04316 0.000001000.00000 82 D36 -0.05448 0.05040 0.000001000.00000 83 D37 -0.06271 0.06029 0.000001000.00000 84 D38 0.00987 0.02641 0.000001000.00000 85 D39 -0.05392 0.05481 0.000001000.00000 86 D40 -0.06496 0.05300 0.000001000.00000 87 D41 0.00763 0.01911 0.000001000.00000 88 D42 -0.05617 0.04752 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.93D-15 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58649 -0.02013 0.00000 0.00000 0.00000 2.58649 R2 6.14077 -0.00592 0.00000 0.00000 0.00000 6.14077 R3 2.02958 -0.00012 0.00000 0.00000 0.00000 2.02958 R4 2.02665 -0.00062 0.00000 0.00000 0.00000 2.02665 R5 2.65041 0.02339 0.00000 0.00000 0.00000 2.65041 R6 2.03648 -0.00046 0.00000 0.00000 0.00000 2.03648 R7 6.14077 -0.00592 0.00000 0.00000 0.00000 6.14077 R8 2.03104 0.00079 0.00000 0.00000 0.00000 2.03104 R9 2.02830 0.00082 0.00000 0.00000 0.00000 2.02830 R10 2.58649 -0.02013 0.00000 0.00000 0.00000 2.58649 R11 2.02665 -0.00062 0.00000 0.00000 0.00000 2.02665 R12 2.02958 -0.00012 0.00000 0.00000 0.00000 2.02958 R13 2.65041 0.02339 0.00000 0.00000 0.00000 2.65041 R14 2.03648 -0.00046 0.00000 0.00000 0.00000 2.03648 R15 2.02830 0.00082 0.00000 0.00000 0.00000 2.02830 R16 2.03104 0.00079 0.00000 0.00000 0.00000 2.03104 A1 0.92014 -0.01386 0.00000 0.00000 0.00000 0.92014 A2 2.08182 0.00992 0.00000 0.00000 0.00000 2.08182 A3 2.11889 -0.00434 0.00000 0.00000 0.00000 2.11889 A4 2.37523 0.00675 0.00000 0.00000 0.00000 2.37523 A5 1.67461 -0.00088 0.00000 0.00000 0.00000 1.67461 A6 2.03419 -0.00314 0.00000 0.00000 0.00000 2.03419 A7 2.14756 0.00035 0.00000 0.00000 0.00000 2.14756 A8 2.03959 0.00234 0.00000 0.00000 0.00000 2.03959 A9 2.03123 -0.00223 0.00000 0.00000 0.00000 2.03123 A10 1.04439 0.01399 0.00000 0.00000 0.00000 1.04439 A11 2.04924 -0.00673 0.00000 0.00000 0.00000 2.04924 A12 2.09637 -0.00024 0.00000 0.00000 0.00000 2.09637 A13 2.37297 -0.00055 0.00000 0.00000 0.00000 2.37297 A14 1.70257 0.00037 0.00000 0.00000 0.00000 1.70257 A15 2.01864 -0.00009 0.00000 0.00000 0.00000 2.01864 A16 0.92014 -0.01386 0.00000 0.00000 0.00000 0.92014 A17 1.67461 -0.00088 0.00000 0.00000 0.00000 1.67461 A18 2.37523 0.00675 0.00000 0.00000 0.00000 2.37523 A19 2.11889 -0.00434 0.00000 0.00000 0.00000 2.11889 A20 2.08182 0.00992 0.00000 0.00000 0.00000 2.08182 A21 2.03419 -0.00314 0.00000 0.00000 0.00000 2.03419 A22 2.14756 0.00035 0.00000 0.00000 0.00000 2.14756 A23 2.03959 0.00234 0.00000 0.00000 0.00000 2.03959 A24 2.03123 -0.00223 0.00000 0.00000 0.00000 2.03123 A25 1.04439 0.01399 0.00000 0.00000 0.00000 1.04439 A26 1.70257 0.00037 0.00000 0.00000 0.00000 1.70257 A27 2.37297 -0.00055 0.00000 0.00000 0.00000 2.37297 A28 2.09637 -0.00024 0.00000 0.00000 0.00000 2.09637 A29 2.04924 -0.00673 0.00000 0.00000 0.00000 2.04924 A30 2.01864 -0.00009 0.00000 0.00000 0.00000 2.01864 D1 0.81084 -0.00825 0.00000 0.00000 0.00000 0.81084 D2 -1.93749 -0.00911 0.00000 0.00000 0.00000 -1.93749 D3 3.03924 -0.00665 0.00000 0.00000 0.00000 3.03924 D4 0.29091 -0.00751 0.00000 0.00000 0.00000 0.29091 D5 -0.44251 0.00113 0.00000 0.00000 0.00000 -0.44251 D6 3.09235 0.00027 0.00000 0.00000 0.00000 3.09235 D7 3.09465 -0.00186 0.00000 0.00000 0.00000 3.09465 D8 0.99062 0.00129 0.00000 0.00000 0.00000 0.99062 D9 -1.45189 0.00160 0.00000 0.00000 0.00000 -1.45189 D10 1.42822 0.00033 0.00000 0.00000 0.00000 1.42822 D11 -0.67580 0.00348 0.00000 0.00000 0.00000 -0.67580 D12 -3.11832 0.00379 0.00000 0.00000 0.00000 -3.11832 D13 -1.00013 -0.00113 0.00000 0.00000 0.00000 -1.00013 D14 -3.10416 0.00202 0.00000 0.00000 0.00000 -3.10416 D15 0.73652 0.00234 0.00000 0.00000 0.00000 0.73652 D16 -0.90185 -0.00476 0.00000 0.00000 0.00000 -0.90185 D17 3.12225 -0.00901 0.00000 0.00000 0.00000 3.12225 D18 0.50688 0.00546 0.00000 0.00000 0.00000 0.50688 D19 1.84821 -0.00295 0.00000 0.00000 0.00000 1.84821 D20 -0.41088 -0.00721 0.00000 0.00000 0.00000 -0.41088 D21 -3.02624 0.00726 0.00000 0.00000 0.00000 -3.02624 D22 3.09465 -0.00186 0.00000 0.00000 0.00000 3.09465 D23 -1.00013 -0.00113 0.00000 0.00000 0.00000 -1.00013 D24 1.42822 0.00033 0.00000 0.00000 0.00000 1.42822 D25 -1.45189 0.00160 0.00000 0.00000 0.00000 -1.45189 D26 0.73652 0.00234 0.00000 0.00000 0.00000 0.73652 D27 -3.11832 0.00379 0.00000 0.00000 0.00000 -3.11832 D28 0.99062 0.00129 0.00000 0.00000 0.00000 0.99062 D29 -3.10416 0.00202 0.00000 0.00000 0.00000 -3.10416 D30 -0.67580 0.00348 0.00000 0.00000 0.00000 -0.67580 D31 0.81084 -0.00825 0.00000 0.00000 0.00000 0.81084 D32 -1.93749 -0.00911 0.00000 0.00000 0.00000 -1.93749 D33 -0.44251 0.00113 0.00000 0.00000 0.00000 -0.44251 D34 3.09235 0.00027 0.00000 0.00000 0.00000 3.09235 D35 3.03924 -0.00665 0.00000 0.00000 0.00000 3.03924 D36 0.29091 -0.00751 0.00000 0.00000 0.00000 0.29091 D37 -0.90185 -0.00476 0.00000 0.00000 0.00000 -0.90185 D38 0.50688 0.00546 0.00000 0.00000 0.00000 0.50688 D39 3.12225 -0.00901 0.00000 0.00000 0.00000 3.12225 D40 1.84821 -0.00295 0.00000 0.00000 0.00000 1.84821 D41 -3.02624 0.00726 0.00000 0.00000 0.00000 -3.02624 D42 -0.41088 -0.00721 0.00000 0.00000 0.00000 -0.41088 Item Value Threshold Converged? Maximum Force 0.023393 0.000450 NO RMS Force 0.006995 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 1.343883D-16 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3687 1.3161 1.5089 -DE/DX = -0.0201 ! ! R2 R(1,6) 3.2496 5.9359 1.5526 -DE/DX = -0.0059 ! ! R3 R(1,7) 1.074 1.0734 1.0856 -DE/DX = -0.0001 ! ! R4 R(1,12) 1.0725 1.0747 1.0848 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4025 1.5089 1.3161 -DE/DX = 0.0234 ! ! R6 R(2,8) 1.0777 1.0769 1.0769 -DE/DX = -0.0005 ! ! R7 R(3,4) 3.2496 1.5526 5.9359 -DE/DX = -0.0059 ! ! R8 R(3,13) 1.0748 1.0856 1.0734 -DE/DX = 0.0008 ! ! R9 R(3,14) 1.0733 1.0848 1.0747 -DE/DX = 0.0008 ! ! R10 R(4,5) 1.3687 1.5089 1.3161 -DE/DX = -0.0201 ! ! R11 R(4,15) 1.0725 1.0848 1.0747 -DE/DX = -0.0006 ! ! R12 R(4,16) 1.074 1.0856 1.0734 -DE/DX = -0.0001 ! ! R13 R(5,6) 1.4025 1.3161 1.5089 -DE/DX = 0.0234 ! ! R14 R(5,9) 1.0777 1.0769 1.0769 -DE/DX = -0.0005 ! ! R15 R(6,10) 1.0733 1.0747 1.0848 -DE/DX = 0.0008 ! ! R16 R(6,11) 1.0748 1.0734 1.0856 -DE/DX = 0.0008 ! ! A1 A(2,1,6) 52.7199 29.3693 111.35 -DE/DX = -0.0139 ! ! A2 A(2,1,7) 119.2793 121.8655 109.9762 -DE/DX = 0.0099 ! ! A3 A(2,1,12) 121.4035 121.8234 109.9644 -DE/DX = -0.0043 ! ! A4 A(6,1,7) 136.0907 145.9732 108.3459 -DE/DX = 0.0067 ! ! A5 A(6,1,12) 95.9482 95.235 109.408 -DE/DX = -0.0009 ! ! A6 A(7,1,12) 116.5506 116.3109 107.7095 -DE/DX = -0.0031 ! ! A7 A(1,2,3) 123.0462 124.8135 124.813 -DE/DX = 0.0003 ! ! A8 A(1,2,8) 116.8598 119.6733 115.5056 -DE/DX = 0.0023 ! ! A9 A(3,2,8) 116.3809 115.5054 119.6735 -DE/DX = -0.0022 ! ! A10 A(2,3,4) 59.8393 111.3505 29.3645 -DE/DX = 0.014 ! ! A11 A(2,3,13) 117.413 109.9757 121.8656 -DE/DX = -0.0067 ! ! A12 A(2,3,14) 120.113 109.964 121.8234 -DE/DX = -0.0002 ! ! A13 A(4,3,13) 135.9611 108.3466 145.97 -DE/DX = -0.0006 ! ! A14 A(4,3,14) 97.5499 109.4072 95.2392 -DE/DX = 0.0004 ! ! A15 A(13,3,14) 115.6598 107.7101 116.3109 -DE/DX = -0.0001 ! ! A16 A(3,4,5) 52.7199 111.35 29.3693 -DE/DX = -0.0139 ! ! A17 A(3,4,15) 95.9482 109.408 95.235 -DE/DX = -0.0009 ! ! A18 A(3,4,16) 136.0907 108.3459 145.9732 -DE/DX = 0.0067 ! ! A19 A(5,4,15) 121.4035 109.9644 121.8234 -DE/DX = -0.0043 ! ! A20 A(5,4,16) 119.2793 109.9762 121.8655 -DE/DX = 0.0099 ! ! A21 A(15,4,16) 116.5506 107.7095 116.3109 -DE/DX = -0.0031 ! ! A22 A(4,5,6) 123.0462 124.813 124.8135 -DE/DX = 0.0003 ! ! A23 A(4,5,9) 116.8598 115.5056 119.6733 -DE/DX = 0.0023 ! ! A24 A(6,5,9) 116.3809 119.6735 115.5054 -DE/DX = -0.0022 ! ! A25 A(1,6,5) 59.8393 29.3645 111.3505 -DE/DX = 0.014 ! ! A26 A(1,6,10) 97.5499 95.2392 109.4072 -DE/DX = 0.0004 ! ! A27 A(1,6,11) 135.9611 145.97 108.3466 -DE/DX = -0.0006 ! ! A28 A(5,6,10) 120.113 121.8234 109.964 -DE/DX = -0.0002 ! ! A29 A(5,6,11) 117.413 121.8656 109.9757 -DE/DX = -0.0067 ! ! A30 A(10,6,11) 115.6598 116.3109 107.7101 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 46.4579 26.8384 114.6557 -DE/DX = -0.0083 ! ! D2 D(6,1,2,8) -111.0098 -152.0932 -64.3171 -DE/DX = -0.0091 ! ! D3 D(7,1,2,3) 174.1355 179.1128 -125.2339 -DE/DX = -0.0067 ! ! D4 D(7,1,2,8) 16.6678 0.1812 55.7933 -DE/DX = -0.0075 ! ! D5 D(12,1,2,3) -25.3538 -1.0571 -6.7831 -DE/DX = 0.0011 ! ! D6 D(12,1,2,8) 177.1785 -179.9887 174.2442 -DE/DX = 0.0003 ! ! D7 D(2,1,6,5) 177.3103 179.997 179.9938 -DE/DX = -0.0019 ! ! D8 D(2,1,6,10) 56.7583 23.5246 58.2324 -DE/DX = 0.0013 ! ! D9 D(2,1,6,11) -83.1874 -135.0894 -58.9373 -DE/DX = 0.0016 ! ! D10 D(7,1,6,5) 81.8312 135.0782 58.9251 -DE/DX = 0.0003 ! ! D11 D(7,1,6,10) -38.7208 -21.3942 -62.8363 -DE/DX = 0.0035 ! ! D12 D(7,1,6,11) -178.6665 179.9918 179.994 -DE/DX = 0.0038 ! ! D13 D(12,1,6,5) -57.3031 -23.5309 -58.2439 -DE/DX = -0.0011 ! ! D14 D(12,1,6,10) -177.855 179.9967 179.9947 -DE/DX = 0.002 ! ! D15 D(12,1,6,11) 42.1992 21.3827 62.825 -DE/DX = 0.0023 ! ! D16 D(1,2,3,4) -51.6725 -114.6538 -26.8391 -DE/DX = -0.0048 ! ! D17 D(1,2,3,13) 178.8915 125.2349 -179.1137 -DE/DX = -0.009 ! ! D18 D(1,2,3,14) 29.0421 6.7839 1.0558 -DE/DX = 0.0055 ! ! D19 D(8,2,3,4) 105.8946 64.3177 152.0938 -DE/DX = -0.003 ! ! D20 D(8,2,3,13) -23.5415 -55.7936 -0.1808 -DE/DX = -0.0072 ! ! D21 D(8,2,3,14) -173.3909 -174.2447 179.9887 -DE/DX = 0.0073 ! ! D22 D(2,3,4,5) 177.3103 179.9938 179.997 -DE/DX = -0.0019 ! ! D23 D(2,3,4,15) -57.3031 -58.2439 -23.5309 -DE/DX = -0.0011 ! ! D24 D(2,3,4,16) 81.8312 58.9251 135.0782 -DE/DX = 0.0003 ! ! D25 D(13,3,4,5) -83.1874 -58.9373 -135.0894 -DE/DX = 0.0016 ! ! D26 D(13,3,4,15) 42.1992 62.825 21.3827 -DE/DX = 0.0023 ! ! D27 D(13,3,4,16) -178.6665 179.994 179.9918 -DE/DX = 0.0038 ! ! D28 D(14,3,4,5) 56.7583 58.2324 23.5246 -DE/DX = 0.0013 ! ! D29 D(14,3,4,15) -177.855 179.9947 179.9967 -DE/DX = 0.002 ! ! D30 D(14,3,4,16) -38.7208 -62.8363 -21.3942 -DE/DX = 0.0035 ! ! D31 D(3,4,5,6) 46.4579 114.6557 26.8384 -DE/DX = -0.0083 ! ! D32 D(3,4,5,9) -111.0098 -64.3171 -152.0932 -DE/DX = -0.0091 ! ! D33 D(15,4,5,6) -25.3538 -6.7831 -1.0571 -DE/DX = 0.0011 ! ! D34 D(15,4,5,9) 177.1785 174.2442 -179.9887 -DE/DX = 0.0003 ! ! D35 D(16,4,5,6) 174.1355 -125.2339 179.1128 -DE/DX = -0.0067 ! ! D36 D(16,4,5,9) 16.6678 55.7933 0.1812 -DE/DX = -0.0075 ! ! D37 D(4,5,6,1) -51.6725 -26.8391 -114.6538 -DE/DX = -0.0048 ! ! D38 D(4,5,6,10) 29.0421 1.0558 6.7839 -DE/DX = 0.0055 ! ! D39 D(4,5,6,11) 178.8915 -179.1137 125.235 -DE/DX = -0.009 ! ! D40 D(9,5,6,1) 105.8946 152.0938 64.3177 -DE/DX = -0.003 ! ! D41 D(9,5,6,10) -173.3909 179.9887 -174.2447 -DE/DX = 0.0073 ! ! D42 D(9,5,6,11) -23.5415 -0.1808 -55.7936 -DE/DX = -0.0072 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925140 1.287498 -0.196368 2 6 0 -2.403967 0.690793 0.919740 3 6 0 -1.395552 1.275743 1.699513 4 6 0 -1.014336 0.988806 -1.514821 5 6 0 -0.154281 1.576836 -0.627182 6 6 0 0.213312 0.983244 0.589221 7 1 0 -3.627123 0.745746 -0.802353 8 1 0 -2.504279 -0.379796 0.991305 9 1 0 -0.047379 2.647383 -0.689186 10 1 0 0.232294 -0.085838 0.682680 11 1 0 0.909694 1.517121 1.209853 12 1 0 -2.905677 2.352464 -0.321384 13 1 0 -1.065460 0.735419 2.567987 14 1 0 -1.310637 2.344173 1.756777 15 1 0 -1.142404 -0.075478 -1.547358 16 1 0 -1.328714 1.536941 -2.383272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368713 0.000000 3 C 2.436009 1.402538 0.000000 4 C 2.340664 2.819038 3.249554 0.000000 5 C 2.819038 2.870388 2.654227 1.368713 0.000000 6 C 3.249554 2.654227 1.976550 2.436009 1.402538 7 H 1.074008 2.112992 3.394133 2.719071 3.575196 8 H 2.089870 1.077657 2.114626 3.220818 3.459826 9 H 3.220818 3.459826 3.066733 2.089870 1.077657 10 H 3.553613 2.758482 2.353239 2.745533 2.151665 11 H 4.090982 3.427438 2.369007 3.377107 2.123749 12 H 1.072456 2.133835 2.742960 2.619356 2.874941 13 H 3.377107 2.123749 1.074782 4.090982 3.427438 14 H 2.745533 2.151665 1.073328 3.553613 2.758482 15 H 2.619356 2.874941 3.525912 1.072456 2.133835 16 H 2.719071 3.575196 4.091677 1.074008 2.112992 6 7 8 9 10 6 C 0.000000 7 H 4.091677 0.000000 8 H 3.066733 2.396837 0.000000 9 H 2.114626 4.055071 4.245494 0.000000 10 H 1.073328 4.218050 2.769565 3.070950 0.000000 11 H 1.074782 5.022619 3.911684 2.408284 1.818312 12 H 3.525912 1.825749 3.057697 2.896916 4.098819 13 H 2.369007 4.233369 2.408284 3.911684 2.431669 14 H 2.353239 3.803974 3.070950 2.769565 3.072340 15 H 2.742960 2.720895 2.896916 3.057697 2.619727 16 H 3.394133 2.899651 4.055071 2.396837 3.803974 11 12 13 14 15 11 H 0.000000 12 H 4.195181 0.000000 13 H 2.521274 3.788099 0.000000 14 H 2.431669 2.619727 1.818312 0.000000 15 H 3.788099 3.241458 4.195181 4.098819 0.000000 16 H 4.233369 2.720895 5.022619 4.218050 1.825749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129727 1.163120 -1.215707 2 6 0 -0.466010 1.357430 0.001140 3 6 0 0.129727 0.979724 1.213389 4 6 0 -0.129727 -1.163120 -1.215707 5 6 0 0.466010 -1.357430 0.001140 6 6 0 -0.129727 -0.979724 1.213389 7 1 0 -0.419095 1.387931 -2.111111 8 1 0 -1.538513 1.462544 0.006945 9 1 0 1.538513 -1.462544 0.006945 10 1 0 -1.198969 -0.960360 1.304921 11 1 0 0.411034 -1.191745 2.117702 12 1 0 1.195676 1.094131 -1.311387 13 1 0 -0.411034 1.191745 2.117702 14 1 0 1.198969 0.960360 1.304921 15 1 0 -1.195676 -1.094131 -1.311387 16 1 0 0.419095 -1.387931 -2.111111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151316 3.8193262 2.3855852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17342 -11.17308 -11.16572 -11.16489 -11.15351 Alpha occ. eigenvalues -- -11.15339 -1.09494 -1.03587 -0.94960 -0.87714 Alpha occ. eigenvalues -- -0.75920 -0.74901 -0.65123 -0.63616 -0.60940 Alpha occ. eigenvalues -- -0.57989 -0.53276 -0.51099 -0.49823 -0.49391 Alpha occ. eigenvalues -- -0.48859 -0.31429 -0.30242 Alpha virt. eigenvalues -- 0.16823 0.17173 0.27973 0.28317 0.30702 Alpha virt. eigenvalues -- 0.31577 0.33201 0.33626 0.37313 0.37901 Alpha virt. eigenvalues -- 0.38243 0.38887 0.42488 0.53180 0.53730 Alpha virt. eigenvalues -- 0.58276 0.58468 0.87630 0.87946 0.89769 Alpha virt. eigenvalues -- 0.93719 0.97072 1.00163 1.05306 1.06189 Alpha virt. eigenvalues -- 1.07224 1.08405 1.11504 1.12046 1.19139 Alpha virt. eigenvalues -- 1.25083 1.29300 1.29357 1.31972 1.33782 Alpha virt. eigenvalues -- 1.35017 1.37669 1.40760 1.41398 1.43063 Alpha virt. eigenvalues -- 1.46944 1.49888 1.60197 1.66255 1.68372 Alpha virt. eigenvalues -- 1.73623 1.90625 2.01984 2.25337 2.25916 Alpha virt. eigenvalues -- 2.67335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278791 0.505745 -0.100859 0.025394 -0.030062 -0.015815 2 C 0.505745 5.280817 0.366023 -0.030062 -0.045790 -0.061809 3 C -0.100859 0.366023 5.390782 -0.015815 -0.061809 0.173837 4 C 0.025394 -0.030062 -0.015815 5.278791 0.505745 -0.100859 5 C -0.030062 -0.045790 -0.061809 0.505745 5.280817 0.366023 6 C -0.015815 -0.061809 0.173837 -0.100859 0.366023 5.390782 7 H 0.391741 -0.049370 0.003040 -0.001804 0.000299 0.000074 8 H -0.044187 0.406898 -0.045796 0.000261 0.000223 0.000435 9 H 0.000261 0.000223 0.000435 -0.044187 0.406898 -0.045796 10 H 0.000457 -0.002944 -0.024016 0.000905 -0.045399 0.392201 11 H 0.000151 0.001460 -0.019873 0.003168 -0.046162 0.388208 12 H 0.397049 -0.050473 -0.000033 -0.006275 -0.002633 0.000226 13 H 0.003168 -0.046162 0.388208 0.000151 0.001460 -0.019873 14 H 0.000905 -0.045399 0.392201 0.000457 -0.002944 -0.024016 15 H -0.006275 -0.002633 0.000226 0.397049 -0.050473 -0.000033 16 H -0.001804 0.000299 0.000074 0.391741 -0.049370 0.003040 7 8 9 10 11 12 1 C 0.391741 -0.044187 0.000261 0.000457 0.000151 0.397049 2 C -0.049370 0.406898 0.000223 -0.002944 0.001460 -0.050473 3 C 0.003040 -0.045796 0.000435 -0.024016 -0.019873 -0.000033 4 C -0.001804 0.000261 -0.044187 0.000905 0.003168 -0.006275 5 C 0.000299 0.000223 0.406898 -0.045399 -0.046162 -0.002633 6 C 0.000074 0.000435 -0.045796 0.392201 0.388208 0.000226 7 H 0.469128 -0.002467 -0.000009 -0.000005 0.000000 -0.022933 8 H -0.002467 0.475410 0.000010 0.000800 -0.000023 0.002313 9 H -0.000009 0.000010 0.475410 0.002221 -0.002172 0.000374 10 H -0.000005 0.000800 0.002221 0.470046 -0.019885 0.000008 11 H 0.000000 -0.000023 -0.002172 -0.019885 0.472529 -0.000007 12 H -0.022933 0.002313 0.000374 0.000008 -0.000007 0.467605 13 H -0.000062 -0.002172 -0.000023 -0.000723 -0.000214 -0.000016 14 H -0.000019 0.002221 0.000800 0.001338 -0.000723 0.001711 15 H -0.000112 0.000374 0.002313 0.001711 -0.000016 0.000306 16 H -0.000085 -0.000009 -0.002467 -0.000019 -0.000062 -0.000112 13 14 15 16 1 C 0.003168 0.000905 -0.006275 -0.001804 2 C -0.046162 -0.045399 -0.002633 0.000299 3 C 0.388208 0.392201 0.000226 0.000074 4 C 0.000151 0.000457 0.397049 0.391741 5 C 0.001460 -0.002944 -0.050473 -0.049370 6 C -0.019873 -0.024016 -0.000033 0.003040 7 H -0.000062 -0.000019 -0.000112 -0.000085 8 H -0.002172 0.002221 0.000374 -0.000009 9 H -0.000023 0.000800 0.002313 -0.002467 10 H -0.000723 0.001338 0.001711 -0.000019 11 H -0.000214 -0.000723 -0.000016 -0.000062 12 H -0.000016 0.001711 0.000306 -0.000112 13 H 0.472529 -0.019885 -0.000007 0.000000 14 H -0.019885 0.470046 0.000008 -0.000005 15 H -0.000007 0.000008 0.467605 -0.022933 16 H 0.000000 -0.000005 -0.022933 0.469128 Mulliken atomic charges: 1 1 C -0.404660 2 C -0.226823 3 C -0.446625 4 C -0.404660 5 C -0.226823 6 C -0.446625 7 H 0.212584 8 H 0.205709 9 H 0.205709 10 H 0.223303 11 H 0.223621 12 H 0.212890 13 H 0.223621 14 H 0.223303 15 H 0.212890 16 H 0.212584 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020814 2 C -0.021114 3 C 0.000300 4 C 0.020814 5 C -0.021114 6 C 0.000300 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 584.8991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0842 Tot= 0.0842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1088 YY= -45.4845 ZZ= -35.6809 XY= -0.6404 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9826 YY= -6.3931 ZZ= 3.4105 XY= -0.6404 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8705 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0572 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4614 XYZ= -0.2387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.5526 YYYY= -429.2301 ZZZZ= -312.5346 XXXY= 14.0770 XXXZ= 0.0000 YYYX= 13.2724 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.6538 XXZZ= -68.0868 YYZZ= -115.8514 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8002 N-N= 2.292674353626D+02 E-N=-9.968165878084D+02 KE= 2.311733398267D+02 Symmetry A KE= 1.159899489685D+02 Symmetry B KE= 1.151833908582D+02 ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Wed Mar 06 14:14:55 2013. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1