Entering Link 1 = C:\G09W\l1.exe PID= 2336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 29-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\chairQST2mod.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7338 0.85258 2.90128 C -0.45152 1.18181 1.65863 C 0.3605 0.33804 0.70717 C -0.72734 -0.00138 -0.34787 C -1.88264 0.79974 0.19994 C -2.99839 0.28411 0.67054 H -0.37861 -0.06193 3.3399 H -1.32887 1.48372 3.53349 H -3.17261 -0.77628 0.68059 H -3.78571 0.89931 1.0627 H -0.82551 2.10719 1.25415 H -1.74455 1.86777 0.20641 H 0.77472 -0.51671 1.23111 H 1.18956 0.91735 0.31286 H -0.48606 0.33443 -1.35159 H -0.99858 -1.05002 -0.4069 -------------------- Chair TS QST2 Method -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76985 -0.01464 -0.3891 C -1.92515 0.78647 0.15871 C -3.0409 0.27084 0.62931 C -0.77631 0.83931 2.86005 C -0.49403 1.16854 1.6174 C 0.31798 0.32478 0.66593 H -1.04109 -1.06328 -0.44813 H -0.52857 0.32116 -1.39282 H 0.73221 -0.52997 1.18988 H 1.14705 0.90409 0.27162 H -1.78707 1.8545 0.16518 H -0.86802 2.09392 1.21292 H -3.82823 0.88604 1.02147 H -3.21512 -0.78955 0.63936 H -1.37138 1.47045 3.49226 H -0.42112 -0.0752 3.29867 Iteration 1 RMS(Cart)= 0.08970879 RMS(Int)= 0.42429997 Iteration 2 RMS(Cart)= 0.06506856 RMS(Int)= 0.37381137 Iteration 3 RMS(Cart)= 0.05596803 RMS(Int)= 0.33458416 Iteration 4 RMS(Cart)= 0.05576578 RMS(Int)= 0.30226087 Iteration 5 RMS(Cart)= 0.05017147 RMS(Int)= 0.27564070 Iteration 6 RMS(Cart)= 0.04756702 RMS(Int)= 0.25453758 Iteration 7 RMS(Cart)= 0.04699610 RMS(Int)= 0.23917256 Iteration 8 RMS(Cart)= 0.04133350 RMS(Int)= 0.22723834 Iteration 9 RMS(Cart)= 0.03863102 RMS(Int)= 0.21080011 Iteration 10 RMS(Cart)= 0.02596704 RMS(Int)= 0.19761623 Iteration 11 RMS(Cart)= 0.01668867 RMS(Int)= 0.18927313 Iteration 12 RMS(Cart)= 0.01458584 RMS(Int)= 0.18355884 Iteration 13 RMS(Cart)= 0.01177471 RMS(Int)= 0.18058003 Iteration 14 RMS(Cart)= 0.01035671 RMS(Int)= 0.17891431 Iteration 15 RMS(Cart)= 0.00777989 RMS(Int)= 0.17794250 Iteration 16 RMS(Cart)= 0.00595320 RMS(Int)= 0.17737155 Iteration 17 RMS(Cart)= 0.00460086 RMS(Int)= 0.17703888 Iteration 18 RMS(Cart)= 0.00356703 RMS(Int)= 0.17684837 Iteration 19 RMS(Cart)= 0.00276655 RMS(Int)= 0.17674208 Iteration 20 RMS(Cart)= 0.00214419 RMS(Int)= 0.17668502 Iteration 21 RMS(Cart)= 0.00166021 RMS(Int)= 0.17665621 Iteration 22 RMS(Cart)= 0.00128428 RMS(Int)= 0.17664322 Iteration 23 RMS(Cart)= 0.00099270 RMS(Int)= 0.17663878 Iteration 24 RMS(Cart)= 0.00076684 RMS(Int)= 0.17663873 Iteration 25 RMS(Cart)= 0.00059209 RMS(Int)= 0.17664071 Iteration 26 RMS(Cart)= 0.00045700 RMS(Int)= 0.17664345 Iteration 27 RMS(Cart)= 0.00035263 RMS(Int)= 0.17664629 Iteration 28 RMS(Cart)= 0.00027205 RMS(Int)= 0.17664892 Iteration 29 RMS(Cart)= 0.00020984 RMS(Int)= 0.17665120 Iteration 30 RMS(Cart)= 0.00016185 RMS(Int)= 0.17665312 Iteration 31 RMS(Cart)= 0.00012482 RMS(Int)= 0.17665469 Iteration 32 RMS(Cart)= 0.00009625 RMS(Int)= 0.17665595 Iteration 33 RMS(Cart)= 0.00007422 RMS(Int)= 0.17665696 Iteration 34 RMS(Cart)= 0.00005723 RMS(Int)= 0.17665776 Iteration 35 RMS(Cart)= 0.00004413 RMS(Int)= 0.17665838 Iteration 36 RMS(Cart)= 0.00003403 RMS(Int)= 0.17665887 Iteration 37 RMS(Cart)= 0.00002623 RMS(Int)= 0.17665926 Iteration 38 RMS(Cart)= 0.00002023 RMS(Int)= 0.17665955 Iteration 39 RMS(Cart)= 0.00001560 RMS(Int)= 0.17665978 Iteration 40 RMS(Cart)= 0.00001202 RMS(Int)= 0.17665996 Iteration 41 RMS(Cart)= 0.00000927 RMS(Int)= 0.17666010 Iteration 42 RMS(Cart)= 0.00000715 RMS(Int)= 0.17666021 Iteration 43 RMS(Cart)= 0.00000551 RMS(Int)= 0.17666029 Iteration 44 RMS(Cart)= 0.00000425 RMS(Int)= 0.17666035 Iteration 45 RMS(Cart)= 0.00000328 RMS(Int)= 0.17666040 Iteration 46 RMS(Cart)= 0.00000253 RMS(Int)= 0.17666044 Iteration 47 RMS(Cart)= 0.00000195 RMS(Int)= 0.17666047 Iteration 48 RMS(Cart)= 0.00000150 RMS(Int)= 0.17666049 Iteration 49 RMS(Cart)= 0.00000116 RMS(Int)= 0.17666051 Iteration 50 RMS(Cart)= 0.00000089 RMS(Int)= 0.17666052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3992 1.3161 1.5088 estimate D2E/DX2 ! ! R2 R(1,7) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(2,3) 1.4063 1.5088 1.3161 estimate D2E/DX2 ! ! R5 R(2,11) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.376 1.553 3.2292 estimate D2E/DX2 ! ! R7 R(3,13) 1.0791 1.0848 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0801 1.0856 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4225 1.5088 1.3161 estimate D2E/DX2 ! ! R10 R(4,15) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R11 R(4,16) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(5,6) 1.4215 1.3161 1.5088 estimate D2E/DX2 ! ! R13 R(5,12) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,9) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,10) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 2.4061 3.2292 1.553 estimate D2E/DX2 ! ! A1 A(2,1,7) 118.6125 121.8261 109.9722 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.3306 121.8648 109.977 estimate D2E/DX2 ! ! A3 A(7,1,8) 113.7749 116.3089 107.7166 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.6317 124.8141 124.8142 estimate D2E/DX2 ! ! A5 A(1,2,11) 117.6278 119.6748 115.5032 estimate D2E/DX2 ! ! A6 A(3,2,11) 117.7154 115.5031 119.6747 estimate D2E/DX2 ! ! A7 A(2,3,4) 84.7195 100.0 65.3876 estimate D2E/DX2 ! ! A8 A(2,3,13) 170.8991 109.9721 121.8648 estimate D2E/DX2 ! ! A9 A(2,3,14) 116.1213 109.9771 121.8261 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7355 115.0499 99.2713 estimate D2E/DX2 ! ! A11 A(4,3,14) 159.1583 113.8816 106.3156 estimate D2E/DX2 ! ! A12 A(13,3,14) 55.479 107.7167 116.3089 estimate D2E/DX2 ! ! A13 A(3,4,5) 79.531 100.0 62.7561 estimate D2E/DX2 ! ! A14 A(3,4,15) 105.6948 113.8816 96.9847 estimate D2E/DX2 ! ! A15 A(3,4,16) 112.2402 115.05 111.3417 estimate D2E/DX2 ! ! A16 A(5,4,15) 120.1588 109.977 121.8648 estimate D2E/DX2 ! ! A17 A(5,4,16) 118.5895 109.9722 121.8261 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.8361 107.7166 116.3089 estimate D2E/DX2 ! ! A19 A(4,5,6) 126.1131 124.8142 124.8141 estimate D2E/DX2 ! ! A20 A(4,5,12) 116.9588 115.5032 119.6748 estimate D2E/DX2 ! ! A21 A(6,5,12) 116.92 119.6747 115.5031 estimate D2E/DX2 ! ! A22 A(5,6,9) 118.5353 121.8261 109.9721 estimate D2E/DX2 ! ! A23 A(5,6,10) 118.8401 121.8648 109.9771 estimate D2E/DX2 ! ! A24 A(9,6,10) 114.4747 116.3089 107.7167 estimate D2E/DX2 ! ! A25 A(2,1,6) 78.9233 62.7561 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 113.8347 111.3417 115.05 estimate D2E/DX2 ! ! A27 A(6,1,8) 104.4886 96.9847 113.8816 estimate D2E/DX2 ! ! A28 A(1,6,5) 83.9414 65.3876 100.0 estimate D2E/DX2 ! ! A29 A(1,6,9) 110.3772 106.3156 115.0499 estimate D2E/DX2 ! ! A30 A(1,6,10) 104.4362 99.2713 113.8816 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 4.4401 1.0872 6.7702 estimate D2E/DX2 ! ! D2 D(7,1,2,11) -177.4281 -179.9849 -174.2619 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 152.7832 -179.0979 125.2351 estimate D2E/DX2 ! ! D4 D(8,1,2,11) -29.0849 -0.17 -55.797 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 107.7756 114.6626 93.4631 estimate D2E/DX2 ! ! D6 D(1,2,3,13) -93.699 -6.7725 179.099 estimate D2E/DX2 ! ! D7 D(1,2,3,14) -72.0267 -125.2374 -1.0886 estimate D2E/DX2 ! ! D8 D(11,2,3,4) -70.3548 -64.3054 -85.4648 estimate D2E/DX2 ! ! D9 D(11,2,3,13) 88.1706 174.2596 0.1711 estimate D2E/DX2 ! ! D10 D(11,2,3,14) 109.8429 55.7946 179.9836 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 1.363 3.45 1.3595 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 119.9679 120.6737 123.7133 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -115.3926 -114.2767 -114.4657 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -175.2196 121.1765 -119.5429 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -56.6147 -121.5998 2.8109 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 68.0248 3.4498 124.6319 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -179.136 -113.7738 119.4126 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -60.531 3.4499 -118.2336 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 64.1084 128.4995 3.5873 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -104.9771 -114.665 -98.2473 estimate D2E/DX2 ! ! D21 D(3,4,5,12) 73.9538 64.3029 80.6806 estimate D2E/DX2 ! ! D22 D(15,4,5,6) 152.8541 125.2351 -179.0979 estimate D2E/DX2 ! ! D23 D(15,4,5,12) -28.2151 -55.797 -0.17 estimate D2E/DX2 ! ! D24 D(16,4,5,6) 4.7563 6.7702 1.0872 estimate D2E/DX2 ! ! D25 D(16,4,5,12) -176.3128 -174.2619 -179.9849 estimate D2E/DX2 ! ! D26 D(4,5,6,9) -4.6594 -1.0886 -6.7725 estimate D2E/DX2 ! ! D27 D(4,5,6,10) -151.5654 179.099 -125.2374 estimate D2E/DX2 ! ! D28 D(12,5,6,9) 176.4094 179.9836 174.2596 estimate D2E/DX2 ! ! D29 D(12,5,6,10) 29.5033 0.1711 55.7946 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -106.7989 -98.2473 -114.665 estimate D2E/DX2 ! ! D31 D(6,1,2,11) 71.333 80.6806 64.3029 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 2.1599 1.3595 3.45 estimate D2E/DX2 ! ! D33 D(2,1,6,9) 120.391 119.4126 121.1765 estimate D2E/DX2 ! ! D34 D(2,1,6,10) -116.1062 -119.5429 -113.7738 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -114.3905 -114.4657 -114.2767 estimate D2E/DX2 ! ! D36 D(7,1,6,9) 3.8406 3.5873 3.4498 estimate D2E/DX2 ! ! D37 D(7,1,6,10) 127.3434 124.6319 128.4995 estimate D2E/DX2 ! ! D38 D(8,1,6,5) 120.9035 123.7133 120.6737 estimate D2E/DX2 ! ! D39 D(8,1,6,9) -120.8655 -118.2336 -121.5998 estimate D2E/DX2 ! ! D40 D(8,1,6,10) 2.6373 2.8109 3.4499 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 105.2698 93.4631 114.6626 estimate D2E/DX2 ! ! D42 D(12,5,6,1) -73.6614 -85.4648 -64.3054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126989 0.768336 2.730031 2 6 0 -0.480561 1.178339 1.558804 3 6 0 0.570031 0.478506 0.938879 4 6 0 -1.054625 -0.061771 -0.708469 5 6 0 -1.830454 0.752633 0.162372 6 6 0 -2.814455 0.296200 1.081161 7 1 0 -0.760780 -0.108344 3.242951 8 1 0 -1.584074 1.495758 3.383617 9 1 0 -3.064703 -0.754073 1.089400 10 1 0 -3.632113 0.952778 1.337257 11 1 0 -0.831970 2.078482 1.083348 12 1 0 -1.643697 1.812898 0.134720 13 1 0 1.479449 0.043288 0.554262 14 1 0 1.523449 0.505177 1.445738 15 1 0 -0.676347 0.342304 -1.635224 16 1 0 -1.261580 -1.120776 -0.746450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399194 0.000000 3 C 2.484372 1.406348 0.000000 4 C 3.538021 2.647254 2.375956 0.000000 5 C 2.662327 1.988332 2.537802 1.422507 0.000000 6 C 2.406080 2.540349 3.392377 2.535334 1.421535 7 H 1.079706 2.137855 2.724738 3.962605 3.372752 8 H 1.079465 2.156024 3.413461 4.410373 3.315021 9 H 2.960427 3.260728 3.840989 2.784246 2.157061 10 H 2.872191 3.167371 4.247546 3.443508 2.160182 11 H 2.124872 1.076942 2.132229 2.800155 1.898169 12 H 2.844948 1.945139 2.707003 2.138307 1.076942 13 H 3.471770 2.477718 1.079068 2.833207 3.407669 14 H 2.956939 2.117070 1.080103 3.407126 3.599574 15 H 4.409085 3.307432 2.863218 1.079465 2.175243 16 H 3.958886 3.348152 2.958520 1.079706 2.158526 6 7 8 9 10 6 C 0.000000 7 H 3.009082 0.000000 8 H 2.872992 1.808520 0.000000 9 H 1.079706 3.219132 3.537998 0.000000 10 H 1.079465 3.605857 2.945654 1.815690 0.000000 11 H 2.665854 3.074274 2.489270 3.606729 3.028609 12 H 2.137006 3.759230 3.264883 3.085451 2.477841 13 H 4.333497 3.502951 4.415892 4.644510 5.250554 14 H 4.358210 2.970536 3.793855 4.771145 5.176093 15 H 3.457221 4.899674 5.229072 3.785481 4.236139 16 H 2.785570 4.146220 4.899766 2.599243 3.776359 11 12 13 14 15 11 H 0.000000 12 H 1.276452 0.000000 13 H 3.124837 3.614080 0.000000 14 H 2.855629 3.668748 1.004991 0.000000 15 H 3.229422 2.496220 3.087185 3.789189 0.000000 16 H 3.710523 3.086894 3.249637 3.899462 1.809149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467709 -0.973021 -0.229660 2 6 0 0.957616 0.150049 0.430843 3 6 0 0.860944 1.434227 -0.134273 4 6 0 -1.473096 0.993663 -0.191978 5 6 0 -0.998905 -0.203700 0.412168 6 6 0 -0.885912 -1.472594 -0.218627 7 1 0 1.882408 -0.847238 -1.218583 8 1 0 1.917303 -1.778058 0.331611 9 1 0 -1.251980 -1.580939 -1.228587 10 1 0 -0.969089 -2.363508 0.385193 11 1 0 0.586615 0.014499 1.432736 12 1 0 -0.680492 -0.139551 1.438960 13 1 0 0.939338 2.447989 -0.495558 14 1 0 1.791473 1.965880 -0.268748 15 1 0 -1.930337 1.762036 0.412818 16 1 0 -1.855374 0.947144 -1.200672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3478878 3.8684145 2.3410223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2394881033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.205085365 A.U. after 19 cycles Convg = 0.1947D-08 -V/T = 2.0005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21553 -11.19734 -11.18137 -11.17405 -11.16581 Alpha occ. eigenvalues -- -11.10809 -1.11313 -1.01943 -0.93792 -0.89939 Alpha occ. eigenvalues -- -0.83648 -0.74061 -0.67833 -0.62935 -0.60809 Alpha occ. eigenvalues -- -0.57595 -0.54892 -0.53049 -0.49990 -0.46518 Alpha occ. eigenvalues -- -0.33797 -0.25729 -0.22310 Alpha virt. eigenvalues -- 0.06192 0.11112 0.25273 0.27302 0.29068 Alpha virt. eigenvalues -- 0.30392 0.32851 0.34614 0.34846 0.36518 Alpha virt. eigenvalues -- 0.37870 0.40865 0.48320 0.51512 0.54060 Alpha virt. eigenvalues -- 0.59178 0.63775 0.85614 0.89179 0.95643 Alpha virt. eigenvalues -- 0.97881 0.99927 1.00718 1.04742 1.05525 Alpha virt. eigenvalues -- 1.06658 1.08686 1.12854 1.14565 1.22627 Alpha virt. eigenvalues -- 1.24077 1.28282 1.29983 1.31995 1.33765 Alpha virt. eigenvalues -- 1.34100 1.36025 1.37354 1.38480 1.40990 Alpha virt. eigenvalues -- 1.44511 1.46223 1.48055 1.63125 1.64552 Alpha virt. eigenvalues -- 1.75810 1.82798 2.07569 2.12888 2.36361 Alpha virt. eigenvalues -- 2.99424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416255 0.380496 -0.125514 -0.002004 -0.055170 0.129404 2 C 0.380496 5.664095 0.523736 -0.055976 -0.443200 -0.054253 3 C -0.125514 0.523736 5.710470 -0.027459 -0.052566 -0.009383 4 C -0.002004 -0.055976 -0.027459 5.168574 0.523185 -0.067795 5 C -0.055170 -0.443200 -0.052566 0.523185 5.898815 0.365274 6 C 0.129404 -0.054253 -0.009383 -0.067795 0.365274 5.247905 7 H 0.386210 -0.049000 0.005310 0.000101 0.001247 -0.004086 8 H 0.360477 -0.048871 0.004857 -0.000026 0.000896 -0.009007 9 H -0.001269 0.000549 0.000177 0.000664 -0.048324 0.387164 10 H -0.004790 0.002028 0.000047 0.001728 -0.048895 0.383083 11 H -0.075285 0.443363 -0.063291 0.000365 -0.057542 -0.013219 12 H 0.005831 -0.051324 0.004156 -0.038977 0.421935 -0.046885 13 H 0.002002 -0.000510 0.386306 -0.003079 -0.004814 -0.000088 14 H -0.006009 -0.060164 0.253931 0.002225 0.005962 0.000118 15 H -0.000085 0.001202 -0.003982 0.390480 -0.046072 0.002018 16 H 0.000313 0.000199 -0.001216 0.389978 -0.055218 0.000041 7 8 9 10 11 12 1 C 0.386210 0.360477 -0.001269 -0.004790 -0.075285 0.005831 2 C -0.049000 -0.048871 0.000549 0.002028 0.443363 -0.051324 3 C 0.005310 0.004857 0.000177 0.000047 -0.063291 0.004156 4 C 0.000101 -0.000026 0.000664 0.001728 0.000365 -0.038977 5 C 0.001247 0.000896 -0.048324 -0.048895 -0.057542 0.421935 6 C -0.004086 -0.009007 0.387164 0.383083 -0.013219 -0.046885 7 H 0.461567 -0.021555 -0.000098 0.000067 0.002672 -0.000120 8 H -0.021555 0.514899 0.000022 0.000391 0.003214 -0.000187 9 H -0.000098 0.000022 0.446387 -0.023057 -0.000027 0.001993 10 H 0.000067 0.000391 -0.023057 0.456125 0.000828 -0.001853 11 H 0.002672 0.003214 -0.000027 0.000828 0.538153 -0.030939 12 H -0.000120 -0.000187 0.001993 -0.001853 -0.030939 0.476822 13 H -0.000026 -0.000032 0.000003 -0.000001 -0.000546 0.000105 14 H 0.001083 0.000231 -0.000004 0.000002 0.004371 -0.000275 15 H 0.000002 0.000001 0.000007 -0.000037 0.000422 -0.002080 16 H -0.000025 -0.000002 0.001425 -0.000032 -0.000185 0.002298 13 14 15 16 1 C 0.002002 -0.006009 -0.000085 0.000313 2 C -0.000510 -0.060164 0.001202 0.000199 3 C 0.386306 0.253931 -0.003982 -0.001216 4 C -0.003079 0.002225 0.390480 0.389978 5 C -0.004814 0.005962 -0.046072 -0.055218 6 C -0.000088 0.000118 0.002018 0.000041 7 H -0.000026 0.001083 0.000002 -0.000025 8 H -0.000032 0.000231 0.000001 -0.000002 9 H 0.000003 -0.000004 0.000007 0.001425 10 H -0.000001 0.000002 -0.000037 -0.000032 11 H -0.000546 0.004371 0.000422 -0.000185 12 H 0.000105 -0.000275 -0.002080 0.002298 13 H 0.495003 -0.153650 -0.000392 0.000199 14 H -0.153650 0.776472 0.000108 -0.000128 15 H -0.000392 0.000108 0.465652 -0.028699 16 H 0.000199 -0.000128 -0.028699 0.488393 Mulliken atomic charges: 1 1 C -0.410862 2 C -0.252370 3 C -0.605580 4 C -0.281984 5 C -0.405514 6 C -0.310293 7 H 0.216651 8 H 0.194691 9 H 0.234388 10 H 0.234366 11 H 0.247647 12 H 0.259500 13 H 0.279519 14 H 0.175729 15 H 0.221456 16 H 0.202656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000480 2 C -0.004723 3 C -0.150332 4 C 0.142128 5 C -0.146014 6 C 0.158461 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 598.7490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7331 Y= -0.7157 Z= -0.0160 Tot= 1.0246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5124 YY= -35.1870 ZZ= -38.2583 XY= 0.9809 XZ= 0.5730 YZ= -1.8082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5265 YY= 2.7989 ZZ= -0.2724 XY= 0.9809 XZ= 0.5730 YZ= -1.8082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1666 YYY= 4.4729 ZZZ= 1.0086 XYY= 1.7332 XXY= 3.3759 XXZ= -5.4360 XZZ= -2.4676 YZZ= -2.7056 YYZ= -3.5596 XYZ= -3.3607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -409.4042 YYYY= -309.5822 ZZZZ= -88.0475 XXXY= -10.1644 XXXZ= 2.3556 YYYX= 24.5532 YYYZ= -17.3445 ZZZX= 2.7232 ZZZY= 0.9284 XXYY= -101.0109 XXZZ= -77.7148 YYZZ= -74.0740 XXYZ= -0.3514 YYXZ= -5.3496 ZZXY= -1.8111 N-N= 2.282394881033D+02 E-N=-9.940904326227D+02 KE= 2.310887562519D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004762885 0.007564221 0.011311614 2 6 0.118609120 0.008707909 0.040000096 3 6 0.014880136 0.038604798 0.035462252 4 6 -0.086637540 0.030530185 0.015573781 5 6 -0.050561813 -0.055021300 -0.131092320 6 6 0.029098173 0.001049061 -0.003013354 7 1 -0.003569545 -0.000509671 -0.007107743 8 1 -0.009204841 -0.001289769 -0.007223991 9 1 0.007928791 0.003106905 0.007061485 10 1 0.009442041 0.001556139 0.006987206 11 1 0.021022181 -0.004314705 0.037736224 12 1 -0.042273106 -0.021545183 -0.045262089 13 1 -0.031230515 -0.002850478 -0.098618983 14 1 -0.004197575 -0.010717058 0.114060345 15 1 0.014487198 0.003738694 0.015326547 16 1 0.007444410 0.001390252 0.008798930 ------------------------------------------------------------------- Cartesian Forces: Max 0.131092320 RMS 0.041413065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103572309 RMS 0.032038616 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 --- 0.00774 0.00921 0.01798 0.02053 0.02419 Eigenvalues --- 0.03067 0.03196 0.03556 0.03986 0.04275 Eigenvalues --- 0.04542 0.04853 0.04982 0.05359 0.06818 Eigenvalues --- 0.07614 0.07959 0.08249 0.08832 0.09259 Eigenvalues --- 0.10255 0.11607 0.14522 0.15985 0.15996 Eigenvalues --- 0.15999 0.16907 0.21914 0.35982 0.36029 Eigenvalues --- 0.36030 0.36030 0.36058 0.36059 0.36059 Eigenvalues --- 0.36107 0.36366 0.36366 0.38057 0.40505 Eigenvalues --- 0.43558 0.444561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D36 D37 D39 D40 D19 1 0.23438 0.23045 0.22748 0.22355 0.21184 D35 D18 D13 D16 D33 1 0.20672 0.20667 0.20334 0.20329 0.20144 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00737 -0.00737 -0.03259 0.03067 2 R2 0.00217 -0.00217 -0.00890 0.00921 3 R3 0.00262 -0.00262 0.02195 0.01798 4 R4 -0.04180 0.04180 -0.01168 0.02053 5 R5 0.00000 0.00000 0.00633 0.02419 6 R6 0.34120 -0.34120 -0.00570 0.00774 7 R7 -0.00245 0.00245 0.04190 0.03196 8 R8 -0.00234 0.00234 -0.00582 0.03556 9 R9 -0.03670 0.03670 0.03421 0.03986 10 R10 -0.00262 0.00262 0.06126 0.04275 11 R11 -0.00217 0.00217 -0.00893 0.04542 12 R12 0.06924 -0.06924 -0.00657 0.04853 13 R13 0.00000 0.00000 -0.00705 0.04982 14 R14 0.00217 -0.00217 0.00908 0.05359 15 R15 0.00262 -0.00262 0.00774 0.06818 16 R16 -0.34064 0.34064 0.00513 0.07614 17 A1 -0.01184 0.01184 -0.01003 0.07959 18 A2 -0.01049 0.01049 0.00288 0.08249 19 A3 -0.02512 0.02512 0.00155 0.08832 20 A4 0.03359 -0.03359 -0.02321 0.09259 21 A5 -0.02619 0.02619 -0.05891 0.10255 22 A6 -0.00762 0.00762 -0.00034 0.11607 23 A7 -0.04089 0.04089 0.02820 0.14522 24 A8 -0.01244 0.01244 -0.00744 0.15985 25 A9 0.02835 -0.02835 0.02382 0.15996 26 A10 0.02983 -0.02983 0.03897 0.15999 27 A11 0.01133 -0.01133 -0.02498 0.16907 28 A12 -0.00661 0.00661 0.04570 0.21914 29 A13 -0.10615 0.10615 0.02481 0.35982 30 A14 -0.01769 0.01769 0.00157 0.36029 31 A15 0.00083 -0.00083 -0.00267 0.36030 32 A16 0.05058 -0.05058 -0.00160 0.36030 33 A17 0.00676 -0.00676 0.00029 0.36058 34 A18 0.01024 -0.01024 -0.00297 0.36059 35 A19 -0.02301 0.02301 -0.00282 0.36059 36 A20 0.01982 -0.01982 0.00496 0.36107 37 A21 0.00315 -0.00315 -0.01356 0.36366 38 A22 -0.02886 0.02886 -0.01369 0.36366 39 A23 -0.03190 0.03190 -0.02465 0.38057 40 A24 -0.01064 0.01064 0.02127 0.40505 41 A25 0.01339 -0.01339 -0.04740 0.43558 42 A26 0.04322 -0.04322 -0.01936 0.44456 43 A27 0.03258 -0.03258 0.000001000.00000 44 A28 0.10433 -0.10433 0.000001000.00000 45 A29 0.00606 -0.00606 0.000001000.00000 46 A30 0.01608 -0.01608 0.000001000.00000 47 D1 -0.00179 0.00179 0.000001000.00000 48 D2 -0.01051 0.01051 0.000001000.00000 49 D3 -0.10413 0.10413 0.000001000.00000 50 D4 -0.11285 0.11285 0.000001000.00000 51 D5 0.00414 -0.00414 0.000001000.00000 52 D6 -0.37518 0.37518 0.000001000.00000 53 D7 0.14412 -0.14412 0.000001000.00000 54 D8 0.01318 -0.01318 0.000001000.00000 55 D9 -0.36613 0.36613 0.000001000.00000 56 D10 0.15316 -0.15316 0.000001000.00000 57 D11 0.05955 -0.05955 0.000001000.00000 58 D12 0.08990 -0.08990 0.000001000.00000 59 D13 0.09097 -0.09097 0.000001000.00000 60 D14 0.12220 -0.12220 0.000001000.00000 61 D15 0.15255 -0.15255 0.000001000.00000 62 D16 0.15362 -0.15362 0.000001000.00000 63 D17 -0.29385 0.29385 0.000001000.00000 64 D18 -0.26350 0.26350 0.000001000.00000 65 D19 -0.26243 0.26243 0.000001000.00000 66 D20 0.03819 -0.03819 0.000001000.00000 67 D21 0.03595 -0.03595 0.000001000.00000 68 D22 0.12076 -0.12076 0.000001000.00000 69 D23 0.11853 -0.11853 0.000001000.00000 70 D24 -0.01530 0.01530 0.000001000.00000 71 D25 -0.01753 0.01753 0.000001000.00000 72 D26 -0.01846 0.01846 0.000001000.00000 73 D27 0.11650 -0.11650 0.000001000.00000 74 D28 -0.01639 0.01639 0.000001000.00000 75 D29 0.11857 -0.11857 0.000001000.00000 76 D30 -0.05782 0.05782 0.000001000.00000 77 D31 -0.06654 0.06654 0.000001000.00000 78 D32 -0.00453 0.00453 0.000001000.00000 79 D33 0.00312 -0.00312 0.000001000.00000 80 D34 0.00359 -0.00359 0.000001000.00000 81 D35 0.00302 -0.00302 0.000001000.00000 82 D36 0.01067 -0.01067 0.000001000.00000 83 D37 0.01114 -0.01114 0.000001000.00000 84 D38 -0.01555 0.01555 0.000001000.00000 85 D39 -0.00790 0.00790 0.000001000.00000 86 D40 -0.00743 0.00743 0.000001000.00000 87 D41 0.04235 -0.04235 0.000001000.00000 88 D42 0.04443 -0.04443 0.000001000.00000 RFO step: Lambda0=5.135299348D-02 Lambda=-1.04506366D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.04856197 RMS(Int)= 0.00631382 Iteration 2 RMS(Cart)= 0.00762281 RMS(Int)= 0.00100859 Iteration 3 RMS(Cart)= 0.00002329 RMS(Int)= 0.00100833 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00100833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64409 -0.02730 0.00000 -0.01121 -0.01049 2.63360 R2 2.04035 -0.00417 0.00000 -0.00242 -0.00242 2.03793 R3 2.03989 -0.00135 0.00000 -0.00171 -0.00171 2.03818 R4 2.65761 -0.05696 0.00000 0.00474 0.00480 2.66242 R5 2.03513 -0.02713 0.00000 -0.00877 -0.00877 2.02636 R6 4.48991 0.10357 0.00000 -0.06650 -0.06619 4.42371 R7 2.03914 0.00998 0.00000 0.00443 0.00443 2.04358 R8 2.04110 0.04956 0.00000 0.01729 0.01729 2.05839 R9 2.68815 -0.10177 0.00000 -0.01172 -0.01183 2.67632 R10 2.03989 -0.00668 0.00000 -0.00090 -0.00090 2.03899 R11 2.04035 -0.00310 0.00000 0.00005 0.00005 2.04040 R12 2.68631 -0.02019 0.00000 -0.03902 -0.03965 2.64666 R13 2.03513 -0.02738 0.00000 -0.00885 -0.00885 2.02628 R14 2.04035 -0.00481 0.00000 -0.00262 -0.00262 2.03773 R15 2.03989 -0.00455 0.00000 -0.00275 -0.00275 2.03714 R16 4.54683 0.06760 0.00000 0.24188 0.24158 4.78841 A1 2.07018 -0.00681 0.00000 0.00080 0.00051 2.07069 A2 2.10017 0.00081 0.00000 0.00596 0.00574 2.10591 A3 1.98575 0.00683 0.00000 0.01641 0.01582 2.00157 A4 2.17523 0.04904 0.00000 0.00366 0.00278 2.17801 A5 2.05299 -0.03735 0.00000 -0.00459 -0.00416 2.04883 A6 2.05452 -0.01222 0.00000 0.00059 0.00099 2.05551 A7 1.47864 0.02908 0.00000 0.04311 0.04139 1.52002 A8 2.98275 0.02819 0.00000 0.02032 0.01730 3.00005 A9 2.02670 -0.05386 0.00000 -0.04782 -0.04693 1.97977 A10 1.81053 -0.05378 0.00000 -0.04894 -0.04916 1.76136 A11 2.77784 0.02466 0.00000 0.00520 0.00188 2.77972 A12 0.96829 0.07891 0.00000 0.04877 0.05279 1.02108 A13 1.38808 0.02720 0.00000 0.07615 0.07723 1.46531 A14 1.84472 0.01913 0.00000 0.01948 0.02033 1.86505 A15 1.95896 -0.05243 0.00000 -0.03608 -0.03665 1.92231 A16 2.09717 0.00091 0.00000 -0.02272 -0.02550 2.07166 A17 2.06978 -0.00830 0.00000 -0.00986 -0.00917 2.06061 A18 1.98681 0.01016 0.00000 -0.00004 -0.00041 1.98641 A19 2.20109 0.03382 0.00000 0.02208 0.02274 2.22383 A20 2.04132 -0.02264 0.00000 -0.01851 -0.01888 2.02243 A21 2.04064 -0.01148 0.00000 -0.00382 -0.00422 2.03642 A22 2.06883 -0.00853 0.00000 0.01013 0.00966 2.07849 A23 2.07415 -0.00982 0.00000 0.01037 0.01025 2.08440 A24 1.99796 0.01230 0.00000 0.00980 0.00898 2.00694 A25 1.37747 0.01842 0.00000 0.01212 0.01318 1.39065 A26 1.98679 -0.03247 0.00000 -0.04490 -0.04545 1.94134 A27 1.82367 0.01178 0.00000 -0.01073 -0.01113 1.81254 A28 1.46505 0.05768 0.00000 -0.01086 -0.01205 1.45301 A29 1.92645 -0.05119 0.00000 -0.03858 -0.03781 1.88863 A30 1.82276 0.00364 0.00000 -0.00373 -0.00360 1.81916 D1 0.07749 0.01991 0.00000 0.02620 0.02622 0.10372 D2 -3.09670 0.00021 0.00000 0.01362 0.01384 -3.08286 D3 2.66657 0.02362 0.00000 0.07741 0.07726 2.74384 D4 -0.50763 0.00392 0.00000 0.06483 0.06488 -0.44274 D5 1.88104 -0.04090 0.00000 -0.04178 -0.04210 1.83894 D6 -1.63536 -0.01764 0.00000 0.17603 0.17667 -1.45868 D7 -1.25710 -0.02746 0.00000 -0.09944 -0.09871 -1.35581 D8 -1.22792 -0.02075 0.00000 -0.02911 -0.02958 -1.25751 D9 1.53887 0.00250 0.00000 0.18870 0.18918 1.72805 D10 1.91712 -0.00732 0.00000 -0.08677 -0.08620 1.83092 D11 0.02379 0.01267 0.00000 -0.02204 -0.02403 -0.00024 D12 2.09383 0.01849 0.00000 -0.03009 -0.03119 2.06264 D13 -2.01398 0.01168 0.00000 -0.03919 -0.04077 -2.05475 D14 -3.05816 -0.00215 0.00000 -0.06339 -0.06135 -3.11951 D15 -0.98811 0.00367 0.00000 -0.07144 -0.06851 -1.05662 D16 1.18726 -0.00314 0.00000 -0.08055 -0.07809 1.10917 D17 -3.12651 -0.02203 0.00000 0.12315 0.12284 -3.00368 D18 -1.05647 -0.01621 0.00000 0.11510 0.11568 -0.94079 D19 1.11890 -0.02303 0.00000 0.10600 0.10609 1.22500 D20 -1.83220 0.07108 0.00000 0.04288 0.04281 -1.78939 D21 1.29074 0.05095 0.00000 0.02586 0.02587 1.31661 D22 2.66781 0.03389 0.00000 -0.02337 -0.02290 2.64491 D23 -0.49245 0.01376 0.00000 -0.04038 -0.03984 -0.53229 D24 0.08301 0.02532 0.00000 0.04083 0.04099 0.12400 D25 -3.07724 0.00519 0.00000 0.02382 0.02405 -3.05319 D26 -0.08132 -0.02594 0.00000 -0.02408 -0.02360 -0.10492 D27 -2.64532 -0.01879 0.00000 -0.08305 -0.08330 -2.72861 D28 3.07892 -0.00570 0.00000 -0.00693 -0.00640 3.07252 D29 0.51493 0.00144 0.00000 -0.06590 -0.06611 0.44883 D30 -1.86399 0.04753 0.00000 0.07117 0.07126 -1.79273 D31 1.24499 0.02783 0.00000 0.05860 0.05888 1.30387 D32 0.03770 -0.00401 0.00000 -0.00154 -0.00163 0.03607 D33 2.10122 0.00386 0.00000 0.00229 0.00224 2.10346 D34 -2.02644 -0.00750 0.00000 -0.00963 -0.00941 -2.03584 D35 -1.99649 -0.00380 0.00000 -0.00713 -0.00718 -2.00367 D36 0.06703 0.00407 0.00000 -0.00330 -0.00330 0.06373 D37 2.22256 -0.00729 0.00000 -0.01522 -0.01495 2.20761 D38 2.11016 -0.00068 0.00000 0.00778 0.00757 2.11774 D39 -2.10950 0.00719 0.00000 0.01161 0.01145 -2.09805 D40 0.04603 -0.00417 0.00000 -0.00031 -0.00020 0.04583 D41 1.83730 -0.05394 0.00000 -0.07312 -0.07273 1.76458 D42 -1.28563 -0.03371 0.00000 -0.05598 -0.05553 -1.34117 Item Value Threshold Converged? Maximum Force 0.103572 0.000450 NO RMS Force 0.032039 0.000300 NO Maximum Displacement 0.191341 0.001800 NO RMS Displacement 0.054496 0.001200 NO Predicted change in Energy=-4.220205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084727 0.789796 2.758400 2 6 0 -0.429766 1.201222 1.599093 3 6 0 0.573937 0.465449 0.938647 4 6 0 -1.035232 -0.047120 -0.682399 5 6 0 -1.888248 0.737375 0.131656 6 6 0 -2.864357 0.282870 1.027307 7 1 0 -0.750071 -0.110104 3.249512 8 1 0 -1.555248 1.509731 3.409240 9 1 0 -3.085894 -0.771559 1.070560 10 1 0 -3.683705 0.931581 1.291776 11 1 0 -0.742319 2.127366 1.158182 12 1 0 -1.744950 1.798421 0.073452 13 1 0 1.441058 -0.037259 0.532638 14 1 0 1.547090 0.527897 1.423975 15 1 0 -0.683476 0.367225 -1.614496 16 1 0 -1.203511 -1.113154 -0.715146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393642 0.000000 3 C 2.483519 1.408889 0.000000 4 C 3.541465 2.670235 2.340928 0.000000 5 C 2.747395 2.120305 2.605289 1.416246 0.000000 6 C 2.533918 2.664122 3.444279 2.525408 1.400555 7 H 1.078427 2.132148 2.724767 3.942741 3.425593 8 H 1.078559 2.153722 3.424585 4.408595 3.383782 9 H 3.048164 3.350557 3.865482 2.793365 2.143076 10 H 2.987604 3.279523 4.297615 3.445233 2.146453 11 H 2.113536 1.072303 2.131359 2.863900 2.073399 12 H 2.943156 2.100938 2.811159 2.116845 1.072260 13 H 3.466645 2.484178 1.081415 2.758337 3.441674 14 H 2.962388 2.095708 1.089252 3.381692 3.676345 15 H 4.411552 3.329726 2.847679 1.078989 2.153493 16 H 3.962430 3.363142 2.895918 1.079732 2.147183 6 7 8 9 10 6 C 0.000000 7 H 3.092382 0.000000 8 H 2.982040 1.815954 0.000000 9 H 1.078318 3.262120 3.607851 0.000000 10 H 1.078008 3.677506 3.057490 1.818516 0.000000 11 H 2.814665 3.062677 2.471758 3.728778 3.177971 12 H 2.111825 3.836615 3.353627 3.065477 2.448366 13 H 4.345547 3.491097 4.432366 4.617559 5.270497 14 H 4.436017 3.002762 3.811794 4.824731 5.248014 15 H 3.426730 4.887827 5.225249 3.778619 4.215007 16 H 2.782703 4.114636 4.900389 2.617021 3.789465 11 12 13 14 15 11 H 0.000000 12 H 1.513312 0.000000 13 H 3.137521 3.705566 0.000000 14 H 2.805412 3.778316 1.060719 0.000000 15 H 3.284707 2.454428 3.047529 3.772737 0.000000 16 H 3.771343 3.064688 3.115808 3.851583 1.808532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318281 -1.212375 -0.226930 2 6 0 1.034810 -0.021660 0.439463 3 6 0 1.104756 1.260436 -0.140457 4 6 0 -1.235781 1.240456 -0.178303 5 6 0 -1.085133 -0.041082 0.405408 6 6 0 -1.214613 -1.284409 -0.226199 7 1 0 1.707250 -1.162560 -1.231533 8 1 0 1.601880 -2.096094 0.322527 9 1 0 -1.551026 -1.319777 -1.250086 10 1 0 -1.454782 -2.155029 0.362394 11 1 0 0.701538 -0.092650 1.456185 12 1 0 -0.811212 -0.053900 1.442011 13 1 0 1.307963 2.238795 -0.553952 14 1 0 2.121902 1.638921 -0.233360 15 1 0 -1.565808 2.057724 0.444090 16 1 0 -1.591632 1.296374 -1.196175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3336486 3.6947259 2.2766036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0942846334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.243841903 A.U. after 19 cycles Convg = 0.7614D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029002874 0.015210200 0.002524153 2 6 0.071829582 0.001739866 0.043844623 3 6 0.005521341 0.022114067 0.015005918 4 6 -0.064178074 0.008642059 0.014835163 5 6 -0.045443837 -0.036277675 -0.079047868 6 6 0.025103273 -0.000781219 -0.028673534 7 1 -0.003163096 -0.000670206 -0.005803726 8 1 -0.010904593 -0.001385894 -0.007615940 9 1 0.007083722 0.002327287 0.008249477 10 1 0.010728193 0.002383441 0.010188832 11 1 0.001679854 0.001795563 0.015839875 12 1 -0.022459786 -0.010053717 -0.022653445 13 1 -0.026861045 0.002223559 -0.081429638 14 1 -0.001056772 -0.012950001 0.092604378 15 1 0.016011393 0.003667968 0.015100071 16 1 0.007106971 0.002014701 0.007031662 ------------------------------------------------------------------- Cartesian Forces: Max 0.092604378 RMS 0.029949648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071068779 RMS 0.021499456 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 --- -0.07982 0.00726 0.00878 0.01897 0.02130 Eigenvalues --- 0.02403 0.03268 0.03464 0.04070 0.04647 Eigenvalues --- 0.05104 0.05225 0.05351 0.06779 0.07360 Eigenvalues --- 0.07687 0.07897 0.08155 0.08713 0.09448 Eigenvalues --- 0.11610 0.14186 0.15443 0.15867 0.15980 Eigenvalues --- 0.16378 0.17405 0.25754 0.35984 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36059 Eigenvalues --- 0.36106 0.36365 0.36818 0.38344 0.41156 Eigenvalues --- 0.44228 0.459841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D9 R6 R16 D17 1 0.37259 0.36576 -0.35076 0.34256 0.29440 D18 D19 D10 D16 D7 1 0.26323 0.26302 -0.15043 -0.14374 -0.14360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01092 -0.01092 -0.02264 -0.07982 2 R2 0.00211 -0.00211 -0.00464 0.00726 3 R3 0.00260 -0.00260 -0.00650 0.00878 4 R4 -0.03625 0.03625 -0.00096 0.01897 5 R5 -0.00039 0.00039 0.00596 0.02130 6 R6 0.35076 -0.35076 0.00311 0.02403 7 R7 -0.00230 0.00230 0.01312 0.03268 8 R8 -0.00162 0.00162 0.01030 0.03464 9 R9 -0.04630 0.04630 0.00467 0.04070 10 R10 -0.00272 0.00272 0.01385 0.04647 11 R11 -0.00222 0.00222 0.00692 0.05104 12 R12 0.06636 -0.06636 0.00865 0.05225 13 R13 -0.00039 0.00039 -0.00037 0.05351 14 R14 0.00210 -0.00210 0.00109 0.06779 15 R15 0.00255 -0.00255 0.00923 0.07360 16 R16 -0.34256 0.34256 0.00168 0.07687 17 A1 -0.01253 0.01253 0.00459 0.07897 18 A2 -0.00913 0.00913 0.00480 0.08155 19 A3 -0.02217 0.02217 0.00036 0.08713 20 A4 0.03284 -0.03284 -0.00307 0.09448 21 A5 -0.02664 0.02664 0.00002 0.11610 22 A6 -0.00643 0.00643 -0.00330 0.14186 23 A7 -0.04925 0.04925 0.02774 0.15443 24 A8 0.03060 -0.03060 0.02197 0.15867 25 A9 0.03318 -0.03318 0.00199 0.15980 26 A10 0.01066 -0.01066 0.03259 0.16378 27 A11 0.03541 -0.03541 -0.03189 0.17405 28 A12 0.00529 -0.00529 0.04550 0.25754 29 A13 -0.10042 0.10042 0.01829 0.35984 30 A14 -0.02479 0.02479 -0.00218 0.36030 31 A15 0.00051 -0.00051 -0.00036 0.36030 32 A16 0.05837 -0.05837 -0.00067 0.36030 33 A17 0.00431 -0.00431 -0.00239 0.36058 34 A18 0.01299 -0.01299 0.00085 0.36058 35 A19 -0.03018 0.03018 -0.00044 0.36059 36 A20 0.02313 -0.02313 0.00322 0.36106 37 A21 0.00697 -0.00697 -0.00264 0.36365 38 A22 -0.02339 0.02339 -0.01258 0.36818 39 A23 -0.03082 0.03082 -0.02112 0.38344 40 A24 -0.00888 0.00888 0.00963 0.41156 41 A25 0.01516 -0.01516 -0.03870 0.44228 42 A26 0.04622 -0.04622 -0.03462 0.45984 43 A27 0.02896 -0.02896 0.000001000.00000 44 A28 0.10343 -0.10343 0.000001000.00000 45 A29 0.00156 -0.00156 0.000001000.00000 46 A30 0.01915 -0.01915 0.000001000.00000 47 D1 -0.00335 0.00335 0.000001000.00000 48 D2 -0.00968 0.00968 0.000001000.00000 49 D3 -0.10703 0.10703 0.000001000.00000 50 D4 -0.11337 0.11337 0.000001000.00000 51 D5 0.00226 -0.00226 0.000001000.00000 52 D6 -0.37259 0.37259 0.000001000.00000 53 D7 0.14360 -0.14360 0.000001000.00000 54 D8 0.00909 -0.00909 0.000001000.00000 55 D9 -0.36576 0.36576 0.000001000.00000 56 D10 0.15043 -0.15043 0.000001000.00000 57 D11 0.06390 -0.06390 0.000001000.00000 58 D12 0.09506 -0.09506 0.000001000.00000 59 D13 0.09528 -0.09528 0.000001000.00000 60 D14 0.11236 -0.11236 0.000001000.00000 61 D15 0.14353 -0.14353 0.000001000.00000 62 D16 0.14374 -0.14374 0.000001000.00000 63 D17 -0.29440 0.29440 0.000001000.00000 64 D18 -0.26323 0.26323 0.000001000.00000 65 D19 -0.26302 0.26302 0.000001000.00000 66 D20 0.03740 -0.03740 0.000001000.00000 67 D21 0.03481 -0.03481 0.000001000.00000 68 D22 0.11712 -0.11712 0.000001000.00000 69 D23 0.11453 -0.11453 0.000001000.00000 70 D24 -0.01474 0.01474 0.000001000.00000 71 D25 -0.01733 0.01733 0.000001000.00000 72 D26 -0.02136 0.02136 0.000001000.00000 73 D27 0.11465 -0.11465 0.000001000.00000 74 D28 -0.01903 0.01903 0.000001000.00000 75 D29 0.11698 -0.11698 0.000001000.00000 76 D30 -0.06392 0.06392 0.000001000.00000 77 D31 -0.07025 0.07025 0.000001000.00000 78 D32 -0.00648 0.00648 0.000001000.00000 79 D33 0.00102 -0.00102 0.000001000.00000 80 D34 0.00205 -0.00205 0.000001000.00000 81 D35 0.00210 -0.00210 0.000001000.00000 82 D36 0.00960 -0.00960 0.000001000.00000 83 D37 0.01063 -0.01063 0.000001000.00000 84 D38 -0.01520 0.01520 0.000001000.00000 85 D39 -0.00771 0.00771 0.000001000.00000 86 D40 -0.00668 0.00668 0.000001000.00000 87 D41 0.03575 -0.03575 0.000001000.00000 88 D42 0.03808 -0.03808 0.000001000.00000 RFO step: Lambda0=5.975329145D-03 Lambda=-4.18640310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.04487300 RMS(Int)= 0.00441368 Iteration 2 RMS(Cart)= 0.00308955 RMS(Int)= 0.00058251 Iteration 3 RMS(Cart)= 0.00003939 RMS(Int)= 0.00058139 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00058139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 -0.03749 0.00000 -0.03704 -0.03691 2.59669 R2 2.03793 -0.00307 0.00000 -0.00273 -0.00273 2.03520 R3 2.03818 -0.00076 0.00000 -0.00112 -0.00112 2.03707 R4 2.66242 -0.03226 0.00000 -0.00145 -0.00144 2.66097 R5 2.02636 -0.00545 0.00000 0.00702 0.00702 2.03338 R6 4.42371 0.05613 0.00000 -0.03108 -0.03080 4.39291 R7 2.04358 0.00800 0.00000 0.00668 0.00668 2.05026 R8 2.05839 0.03957 0.00000 0.03019 0.03019 2.08858 R9 2.67632 -0.06456 0.00000 -0.02022 -0.02024 2.65607 R10 2.03899 -0.00642 0.00000 -0.00476 -0.00476 2.03424 R11 2.04040 -0.00331 0.00000 -0.00241 -0.00241 2.03799 R12 2.64666 -0.03421 0.00000 -0.04961 -0.04965 2.59701 R13 2.02628 -0.01172 0.00000 -0.00175 -0.00175 2.02453 R14 2.03773 -0.00340 0.00000 -0.00286 -0.00286 2.03486 R15 2.03714 -0.00422 0.00000 -0.00431 -0.00431 2.03283 R16 4.78841 0.04730 0.00000 0.20947 0.20919 4.99761 A1 2.07069 -0.00295 0.00000 0.00142 0.00074 2.07142 A2 2.10591 0.00175 0.00000 0.01052 0.01010 2.11601 A3 2.00157 0.00463 0.00000 0.01628 0.01550 2.01707 A4 2.17801 0.01953 0.00000 -0.00693 -0.00739 2.17062 A5 2.04883 -0.02070 0.00000 -0.01059 -0.01067 2.03816 A6 2.05551 0.00062 0.00000 0.01597 0.01580 2.07131 A7 1.52002 0.01794 0.00000 0.04437 0.04449 1.56451 A8 3.00005 0.02927 0.00000 0.03651 0.03609 3.03615 A9 1.97977 -0.04193 0.00000 -0.07398 -0.07406 1.90571 A10 1.76136 -0.04660 0.00000 -0.07857 -0.07913 1.68224 A11 2.77972 0.02563 0.00000 0.03071 0.03050 2.81021 A12 1.02108 0.07107 0.00000 0.10914 0.10940 1.13049 A13 1.46531 0.01664 0.00000 0.05547 0.05631 1.52162 A14 1.86505 0.00598 0.00000 -0.01602 -0.01699 1.84806 A15 1.92231 -0.03248 0.00000 -0.04218 -0.04238 1.87993 A16 2.07166 0.00069 0.00000 0.00378 0.00369 2.07535 A17 2.06061 -0.00290 0.00000 -0.00984 -0.00916 2.05145 A18 1.98641 0.00799 0.00000 0.00877 0.00814 1.99455 A19 2.22383 0.00773 0.00000 -0.01628 -0.01647 2.20736 A20 2.02243 -0.00435 0.00000 0.01076 0.01038 2.03281 A21 2.03642 -0.00383 0.00000 0.00418 0.00384 2.04026 A22 2.07849 -0.00254 0.00000 0.01357 0.01332 2.09181 A23 2.08440 -0.00498 0.00000 0.00632 0.00602 2.09043 A24 2.00694 0.00829 0.00000 0.01152 0.00994 2.01688 A25 1.39065 0.00574 0.00000 -0.00645 -0.00592 1.38474 A26 1.94134 -0.01970 0.00000 -0.03361 -0.03397 1.90736 A27 1.81254 0.00640 0.00000 -0.01814 -0.01819 1.79435 A28 1.45301 0.03189 0.00000 0.01229 0.01277 1.46577 A29 1.88863 -0.03206 0.00000 -0.04772 -0.04807 1.84056 A30 1.81916 -0.00190 0.00000 -0.02553 -0.02578 1.79338 D1 0.10372 0.01204 0.00000 0.02470 0.02451 0.12822 D2 -3.08286 -0.00285 0.00000 -0.01667 -0.01643 -3.09929 D3 2.74384 0.02093 0.00000 0.09198 0.09188 2.83572 D4 -0.44274 0.00604 0.00000 0.05061 0.05095 -0.39179 D5 1.83894 -0.02358 0.00000 -0.02949 -0.02867 1.81027 D6 -1.45868 -0.01282 0.00000 0.05352 0.05373 -1.40496 D7 -1.35581 -0.00947 0.00000 -0.01843 -0.01895 -1.37477 D8 -1.25751 -0.00814 0.00000 0.01265 0.01362 -1.24389 D9 1.72805 0.00262 0.00000 0.09565 0.09602 1.82407 D10 1.83092 0.00596 0.00000 0.02371 0.02333 1.85426 D11 -0.00024 0.00812 0.00000 -0.00094 -0.00258 -0.00282 D12 2.06264 0.01388 0.00000 0.01826 0.01652 2.07916 D13 -2.05475 0.00763 0.00000 -0.00725 -0.00843 -2.06318 D14 -3.11951 0.00181 0.00000 -0.01879 -0.01712 -3.13663 D15 -1.05662 0.00756 0.00000 0.00041 0.00198 -1.05464 D16 1.10917 0.00131 0.00000 -0.02509 -0.02296 1.08620 D17 -3.00368 -0.01680 0.00000 -0.01409 -0.01431 -3.01799 D18 -0.94079 -0.01105 0.00000 0.00511 0.00478 -0.93601 D19 1.22500 -0.01730 0.00000 -0.02039 -0.02016 1.20484 D20 -1.78939 0.04360 0.00000 0.06091 0.06063 -1.72876 D21 1.31661 0.02774 0.00000 0.01382 0.01358 1.33019 D22 2.64491 0.02778 0.00000 0.04911 0.04879 2.69370 D23 -0.53229 0.01191 0.00000 0.00202 0.00175 -0.53054 D24 0.12400 0.01527 0.00000 0.04153 0.04151 0.16551 D25 -3.05319 -0.00059 0.00000 -0.00555 -0.00554 -3.05873 D26 -0.10492 -0.01416 0.00000 -0.02550 -0.02529 -0.13020 D27 -2.72861 -0.01821 0.00000 -0.09530 -0.09538 -2.82399 D28 3.07252 0.00182 0.00000 0.02181 0.02183 3.09435 D29 0.44883 -0.00224 0.00000 -0.04800 -0.04827 0.40056 D30 -1.79273 0.03151 0.00000 0.06632 0.06630 -1.72644 D31 1.30387 0.01663 0.00000 0.02496 0.02536 1.32924 D32 0.03607 -0.00335 0.00000 -0.01018 -0.01016 0.02591 D33 2.10346 0.00246 0.00000 0.00585 0.00551 2.10897 D34 -2.03584 -0.00536 0.00000 -0.01936 -0.01893 -2.05478 D35 -2.00367 -0.00230 0.00000 -0.00974 -0.00975 -2.01342 D36 0.06373 0.00351 0.00000 0.00629 0.00592 0.06965 D37 2.20761 -0.00431 0.00000 -0.01892 -0.01853 2.18908 D38 2.11774 -0.00096 0.00000 0.00080 0.00069 2.11843 D39 -2.09805 0.00485 0.00000 0.01683 0.01636 -2.08169 D40 0.04583 -0.00297 0.00000 -0.00838 -0.00809 0.03774 D41 1.76458 -0.03360 0.00000 -0.07280 -0.07288 1.69170 D42 -1.34117 -0.01763 0.00000 -0.02550 -0.02577 -1.36693 Item Value Threshold Converged? Maximum Force 0.071069 0.000450 NO RMS Force 0.021499 0.000300 NO Maximum Displacement 0.154769 0.001800 NO RMS Displacement 0.047451 0.001200 NO Predicted change in Energy=-4.490697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031664 0.810044 2.784078 2 6 0 -0.392041 1.224474 1.640704 3 6 0 0.560996 0.459420 0.941256 4 6 0 -1.039837 -0.034467 -0.670357 5 6 0 -1.937405 0.741605 0.083040 6 6 0 -2.878250 0.273321 0.968573 7 1 0 -0.714143 -0.107336 3.250430 8 1 0 -1.530373 1.512843 3.431674 9 1 0 -3.059639 -0.785123 1.047954 10 1 0 -3.694706 0.907668 1.265554 11 1 0 -0.706580 2.164904 1.223006 12 1 0 -1.826851 1.804750 0.010518 13 1 0 1.371445 -0.095374 0.480289 14 1 0 1.532877 0.523955 1.463569 15 1 0 -0.658606 0.362210 -1.595615 16 1 0 -1.184643 -1.103157 -0.672275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374108 0.000000 3 C 2.460792 1.408125 0.000000 4 C 3.556176 2.710273 2.324627 0.000000 5 C 2.849676 2.246693 2.656722 1.405533 0.000000 6 C 2.644619 2.745485 3.444386 2.482053 1.374281 7 H 1.076982 2.113927 2.698051 3.934967 3.499919 8 H 1.077969 2.141618 3.418436 4.411514 3.460323 9 H 3.109882 3.392036 3.830048 2.756026 2.126350 10 H 3.067121 3.338966 4.291514 3.418142 2.124622 11 H 2.092432 1.076018 2.143550 2.921150 2.200053 12 H 3.051949 2.247867 2.894478 2.113220 1.071335 13 H 3.449951 2.489668 1.084949 2.672448 3.436107 14 H 2.898701 2.056068 1.105227 3.388854 3.741135 15 H 4.418307 3.359809 2.816486 1.076472 2.144097 16 H 3.953494 3.375789 2.844711 1.078457 2.130797 6 7 8 9 10 6 C 0.000000 7 H 3.167828 0.000000 8 H 3.069211 1.823201 0.000000 9 H 1.076803 3.288107 3.647111 0.000000 10 H 1.075729 3.722058 3.121322 1.821043 0.000000 11 H 2.891189 3.045256 2.445820 3.777590 3.242121 12 H 2.090116 3.923165 3.446363 3.050161 2.422551 13 H 4.293514 3.467493 4.440449 4.520233 5.223851 14 H 4.445884 2.939473 3.772909 4.793498 5.245385 15 H 3.392607 4.869057 5.230447 3.750972 4.207341 16 H 2.730454 4.074389 4.879076 2.564360 3.754865 11 12 13 14 15 11 H 0.000000 12 H 1.689628 0.000000 13 H 3.158904 3.749700 0.000000 14 H 2.786710 3.878088 1.173230 0.000000 15 H 3.346137 2.454665 2.939365 3.766612 0.000000 16 H 3.807998 3.055251 2.979532 3.820240 1.810131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400489 -1.167053 -0.224888 2 6 0 1.093551 -0.009251 0.448503 3 6 0 1.072785 1.270307 -0.138963 4 6 0 -1.250652 1.202498 -0.169520 5 6 0 -1.151978 -0.072561 0.413587 6 6 0 -1.241739 -1.278560 -0.239218 7 1 0 1.758990 -1.096285 -1.237982 8 1 0 1.674732 -2.065432 0.304002 9 1 0 -1.522177 -1.305910 -1.278503 10 1 0 -1.444631 -2.174848 0.319975 11 1 0 0.776582 -0.112938 1.471535 12 1 0 -0.912959 -0.103090 1.457472 13 1 0 1.170508 2.256893 -0.579658 14 1 0 2.108751 1.643777 -0.232879 15 1 0 -1.577561 2.028732 0.438148 16 1 0 -1.566966 1.256830 -1.199114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4168801 3.5180230 2.2368259 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0498233186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.289573916 A.U. after 17 cycles Convg = 0.5152D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032558702 0.013755720 0.004149898 2 6 0.036028265 0.011889063 0.022575382 3 6 0.027590720 0.007298022 0.014554127 4 6 -0.045202849 -0.007475410 0.011931709 5 6 -0.030110903 -0.019600379 -0.047066975 6 6 0.010074672 -0.003428922 -0.025316337 7 1 -0.003756038 -0.001046883 -0.003820155 8 1 -0.010122712 -0.001925105 -0.007646842 9 1 0.005738552 0.001885181 0.007374844 10 1 0.008911539 0.002105573 0.010099162 11 1 -0.003106902 0.002428687 0.008393077 12 1 -0.013100790 -0.004934221 -0.014762444 13 1 -0.027003554 0.017500010 -0.076700007 14 1 -0.010258416 -0.024286853 0.077944910 15 1 0.016110055 0.003975574 0.013901622 16 1 0.005649659 0.001859942 0.004388028 ------------------------------------------------------------------- Cartesian Forces: Max 0.077944910 RMS 0.023240973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060541110 RMS 0.014920626 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 --- -0.07997 0.00524 0.00732 0.01854 0.02216 Eigenvalues --- 0.02311 0.02954 0.03534 0.04065 0.04635 Eigenvalues --- 0.05217 0.05342 0.05623 0.06764 0.07254 Eigenvalues --- 0.07738 0.07796 0.08049 0.08686 0.09595 Eigenvalues --- 0.11563 0.13361 0.14679 0.15936 0.16029 Eigenvalues --- 0.16520 0.17467 0.25429 0.35998 0.36029 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36062 Eigenvalues --- 0.36132 0.36369 0.36753 0.38657 0.40994 Eigenvalues --- 0.44630 0.463511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D9 R6 R16 D17 1 0.37007 0.36049 -0.35687 0.33436 0.30142 D19 D18 D10 D15 D16 1 0.26977 0.26817 -0.14131 -0.13867 -0.13707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00907 -0.00907 -0.02164 -0.07997 2 R2 0.00195 -0.00195 -0.01584 0.00524 3 R3 0.00256 -0.00256 0.00259 0.00732 4 R4 -0.03475 0.03475 -0.00572 0.01854 5 R5 -0.00011 0.00011 -0.00775 0.02216 6 R6 0.35687 -0.35687 0.00460 0.02311 7 R7 -0.00186 0.00186 0.01744 0.02954 8 R8 0.00054 -0.00054 -0.00767 0.03534 9 R9 -0.05259 0.05259 0.00491 0.04065 10 R10 -0.00310 0.00310 0.01266 0.04635 11 R11 -0.00243 0.00243 0.01046 0.05217 12 R12 0.06437 -0.06437 -0.00027 0.05342 13 R13 -0.00067 0.00067 -0.00377 0.05623 14 R14 0.00193 -0.00193 0.00055 0.06764 15 R15 0.00230 -0.00230 0.00839 0.07254 16 R16 -0.33436 0.33436 -0.00021 0.07738 17 A1 -0.01066 0.01066 0.00363 0.07796 18 A2 -0.00723 0.00723 0.00304 0.08049 19 A3 -0.01901 0.01901 0.00081 0.08686 20 A4 0.03134 -0.03134 -0.00185 0.09595 21 A5 -0.02894 0.02894 -0.00028 0.11563 22 A6 -0.00298 0.00298 0.03342 0.13361 23 A7 -0.05191 0.05191 0.01115 0.14679 24 A8 0.05085 -0.05085 0.00050 0.15936 25 A9 0.03379 -0.03379 0.00021 0.16029 26 A10 -0.00169 0.00169 0.01407 0.16520 27 A11 0.03451 -0.03451 0.01842 0.17467 28 A12 0.01870 -0.01870 0.02235 0.25429 29 A13 -0.09604 0.09604 0.01069 0.35998 30 A14 -0.02789 0.02789 -0.00086 0.36029 31 A15 -0.00298 0.00298 0.00033 0.36030 32 A16 0.06203 -0.06203 -0.00092 0.36030 33 A17 0.00088 -0.00088 -0.00068 0.36057 34 A18 0.01328 -0.01328 0.00028 0.36058 35 A19 -0.03652 0.03652 0.00224 0.36062 36 A20 0.02620 -0.02620 0.00565 0.36132 37 A21 0.00989 -0.00989 -0.00227 0.36369 38 A22 -0.01931 0.01931 -0.00499 0.36753 39 A23 -0.02818 0.02818 -0.01351 0.38657 40 A24 -0.00583 0.00583 0.00461 0.40994 41 A25 0.01249 -0.01249 -0.02268 0.44630 42 A26 0.04912 -0.04912 -0.02146 0.46351 43 A27 0.02584 -0.02584 0.000001000.00000 44 A28 0.10729 -0.10729 0.000001000.00000 45 A29 -0.00368 0.00368 0.000001000.00000 46 A30 0.01719 -0.01719 0.000001000.00000 47 D1 -0.00352 0.00352 0.000001000.00000 48 D2 -0.01181 0.01181 0.000001000.00000 49 D3 -0.10471 0.10471 0.000001000.00000 50 D4 -0.11300 0.11300 0.000001000.00000 51 D5 0.00084 -0.00084 0.000001000.00000 52 D6 -0.37007 0.37007 0.000001000.00000 53 D7 0.13173 -0.13173 0.000001000.00000 54 D8 0.01042 -0.01042 0.000001000.00000 55 D9 -0.36049 0.36049 0.000001000.00000 56 D10 0.14131 -0.14131 0.000001000.00000 57 D11 0.06999 -0.06999 0.000001000.00000 58 D12 0.10323 -0.10323 0.000001000.00000 59 D13 0.10164 -0.10164 0.000001000.00000 60 D14 0.10542 -0.10542 0.000001000.00000 61 D15 0.13867 -0.13867 0.000001000.00000 62 D16 0.13707 -0.13707 0.000001000.00000 63 D17 -0.30142 0.30142 0.000001000.00000 64 D18 -0.26817 0.26817 0.000001000.00000 65 D19 -0.26977 0.26977 0.000001000.00000 66 D20 0.04200 -0.04200 0.000001000.00000 67 D21 0.03646 -0.03646 0.000001000.00000 68 D22 0.12092 -0.12092 0.000001000.00000 69 D23 0.11538 -0.11538 0.000001000.00000 70 D24 -0.01250 0.01250 0.000001000.00000 71 D25 -0.01804 0.01804 0.000001000.00000 72 D26 -0.02453 0.02453 0.000001000.00000 73 D27 0.11110 -0.11110 0.000001000.00000 74 D28 -0.01964 0.01964 0.000001000.00000 75 D29 0.11599 -0.11599 0.000001000.00000 76 D30 -0.06636 0.06636 0.000001000.00000 77 D31 -0.07465 0.07465 0.000001000.00000 78 D32 -0.00672 0.00672 0.000001000.00000 79 D33 0.00078 -0.00078 0.000001000.00000 80 D34 0.00057 -0.00057 0.000001000.00000 81 D35 0.00254 -0.00254 0.000001000.00000 82 D36 0.01004 -0.01004 0.000001000.00000 83 D37 0.00983 -0.00983 0.000001000.00000 84 D38 -0.01448 0.01448 0.000001000.00000 85 D39 -0.00697 0.00697 0.000001000.00000 86 D40 -0.00718 0.00718 0.000001000.00000 87 D41 0.03115 -0.03115 0.000001000.00000 88 D42 0.03604 -0.03604 0.000001000.00000 RFO step: Lambda0=5.481061968D-03 Lambda=-3.36782764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.03130834 RMS(Int)= 0.01307167 Iteration 2 RMS(Cart)= 0.01334245 RMS(Int)= 0.00212648 Iteration 3 RMS(Cart)= 0.00108340 RMS(Int)= 0.00091604 Iteration 4 RMS(Cart)= 0.00004234 RMS(Int)= 0.00091509 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00091509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59669 -0.02917 0.00000 -0.02672 -0.02668 2.57000 R2 2.03520 -0.00187 0.00000 -0.00143 -0.00143 2.03377 R3 2.03707 -0.00117 0.00000 -0.00288 -0.00288 2.03419 R4 2.66097 -0.01028 0.00000 0.02051 0.02013 2.68110 R5 2.03338 -0.00023 0.00000 0.00481 0.00481 2.03819 R6 4.39291 0.02941 0.00000 -0.09423 -0.09409 4.29882 R7 2.05026 0.00347 0.00000 -0.00113 -0.00113 2.04913 R8 2.08858 0.02640 0.00000 0.01730 0.01730 2.10587 R9 2.65607 -0.03624 0.00000 0.00446 0.00484 2.66091 R10 2.03424 -0.00478 0.00000 -0.00322 -0.00322 2.03102 R11 2.03799 -0.00261 0.00000 -0.00180 -0.00180 2.03619 R12 2.59701 -0.02038 0.00000 -0.01900 -0.01899 2.57803 R13 2.02453 -0.00525 0.00000 0.00073 0.00073 2.02526 R14 2.03486 -0.00228 0.00000 -0.00210 -0.00210 2.03276 R15 2.03283 -0.00273 0.00000 -0.00217 -0.00217 2.03066 R16 4.99761 0.03225 0.00000 0.18039 0.18024 5.17785 A1 2.07142 -0.00112 0.00000 0.01168 0.01082 2.08225 A2 2.11601 0.00139 0.00000 0.00691 0.00596 2.12197 A3 2.01707 0.00322 0.00000 0.01262 0.01131 2.02838 A4 2.17062 0.00653 0.00000 -0.01485 -0.01545 2.15517 A5 2.03816 -0.01198 0.00000 -0.00514 -0.00483 2.03333 A6 2.07131 0.00477 0.00000 0.01911 0.01933 2.09064 A7 1.56451 0.00978 0.00000 0.02932 0.02883 1.59335 A8 3.03615 0.03240 0.00000 0.07319 0.07307 3.10922 A9 1.90571 -0.02814 0.00000 -0.04639 -0.04649 1.85922 A10 1.68224 -0.04207 0.00000 -0.10170 -0.10162 1.58062 A11 2.81021 0.01947 0.00000 0.01972 0.01957 2.82978 A12 1.13049 0.06054 0.00000 0.11936 0.11953 1.25001 A13 1.52162 0.01229 0.00000 0.05758 0.05872 1.58034 A14 1.84806 -0.00212 0.00000 -0.04109 -0.04210 1.80596 A15 1.87993 -0.02074 0.00000 -0.02835 -0.02896 1.85097 A16 2.07535 0.00162 0.00000 0.00829 0.00859 2.08394 A17 2.05145 -0.00132 0.00000 -0.00641 -0.00586 2.04560 A18 1.99455 0.00587 0.00000 0.00639 0.00538 1.99993 A19 2.20736 -0.00265 0.00000 -0.02460 -0.02408 2.18328 A20 2.03281 0.00056 0.00000 0.00610 0.00565 2.03845 A21 2.04026 0.00131 0.00000 0.01635 0.01587 2.05613 A22 2.09181 0.00011 0.00000 0.01314 0.01216 2.10398 A23 2.09043 -0.00230 0.00000 0.01219 0.01147 2.10190 A24 2.01688 0.00480 0.00000 0.00799 0.00632 2.02320 A25 1.38474 0.00182 0.00000 -0.01382 -0.01336 1.37138 A26 1.90736 -0.01199 0.00000 -0.02830 -0.02869 1.87867 A27 1.79435 0.00158 0.00000 -0.03080 -0.03063 1.76372 A28 1.46577 0.01762 0.00000 -0.00611 -0.00558 1.46019 A29 1.84056 -0.02124 0.00000 -0.04394 -0.04387 1.79669 A30 1.79338 -0.00273 0.00000 -0.02506 -0.02537 1.76801 D1 0.12822 0.00593 0.00000 -0.00492 -0.00498 0.12325 D2 -3.09929 -0.00333 0.00000 -0.01609 -0.01608 -3.11537 D3 2.83572 0.01585 0.00000 0.07982 0.08006 2.91578 D4 -0.39179 0.00659 0.00000 0.06865 0.06895 -0.32284 D5 1.81027 -0.01251 0.00000 -0.00902 -0.00772 1.80256 D6 -1.40496 -0.00959 0.00000 0.06820 0.06830 -1.33665 D7 -1.37477 -0.00226 0.00000 0.01342 0.01255 -1.36222 D8 -1.24389 -0.00233 0.00000 0.00350 0.00491 -1.23898 D9 1.82407 0.00059 0.00000 0.08071 0.08093 1.90500 D10 1.85426 0.00792 0.00000 0.02593 0.02518 1.87943 D11 -0.00282 0.00613 0.00000 0.00739 0.00523 0.00241 D12 2.07916 0.01127 0.00000 0.02901 0.02589 2.10505 D13 -2.06318 0.00577 0.00000 -0.00192 -0.00413 -2.06731 D14 -3.13663 0.00340 0.00000 -0.00624 -0.00263 -3.13926 D15 -1.05464 0.00854 0.00000 0.01537 0.01802 -1.03662 D16 1.08620 0.00304 0.00000 -0.01555 -0.01200 1.07421 D17 -3.01799 -0.01540 0.00000 -0.04886 -0.04870 -3.06669 D18 -0.93601 -0.01025 0.00000 -0.02725 -0.02804 -0.96405 D19 1.20484 -0.01576 0.00000 -0.05817 -0.05806 1.14678 D20 -1.72876 0.02704 0.00000 0.03711 0.03701 -1.69175 D21 1.33019 0.01553 0.00000 0.00592 0.00609 1.33628 D22 2.69370 0.02238 0.00000 0.05101 0.05060 2.74430 D23 -0.53054 0.01088 0.00000 0.01982 0.01968 -0.51086 D24 0.16551 0.00990 0.00000 0.03488 0.03488 0.20039 D25 -3.05873 -0.00160 0.00000 0.00369 0.00396 -3.05477 D26 -0.13020 -0.00771 0.00000 -0.01514 -0.01482 -0.14503 D27 -2.82399 -0.01549 0.00000 -0.10101 -0.10108 -2.92507 D28 3.09435 0.00387 0.00000 0.01660 0.01683 3.11118 D29 0.40056 -0.00392 0.00000 -0.06926 -0.06942 0.33113 D30 -1.72644 0.01862 0.00000 0.03490 0.03539 -1.69104 D31 1.32924 0.00936 0.00000 0.02373 0.02429 1.35352 D32 0.02591 -0.00240 0.00000 -0.00444 -0.00450 0.02141 D33 2.10897 0.00153 0.00000 0.00610 0.00592 2.11489 D34 -2.05478 -0.00356 0.00000 -0.01558 -0.01530 -2.07008 D35 -2.01342 -0.00216 0.00000 -0.01368 -0.01363 -2.02705 D36 0.06965 0.00176 0.00000 -0.00313 -0.00322 0.06643 D37 2.18908 -0.00333 0.00000 -0.02482 -0.02443 2.16465 D38 2.11843 -0.00082 0.00000 0.00320 0.00304 2.12146 D39 -2.08169 0.00310 0.00000 0.01375 0.01345 -2.06824 D40 0.03774 -0.00198 0.00000 -0.00793 -0.00776 0.02998 D41 1.69170 -0.02225 0.00000 -0.06878 -0.06852 1.62318 D42 -1.36693 -0.01067 0.00000 -0.03704 -0.03686 -1.40380 Item Value Threshold Converged? Maximum Force 0.060541 0.000450 NO RMS Force 0.014921 0.000300 NO Maximum Displacement 0.172546 0.001800 NO RMS Displacement 0.045674 0.001200 NO Predicted change in Energy=-3.298637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985545 0.824236 2.802488 2 6 0 -0.374908 1.245084 1.662499 3 6 0 0.549348 0.454508 0.931969 4 6 0 -1.023522 -0.023349 -0.640484 5 6 0 -1.971315 0.754678 0.051679 6 6 0 -2.900305 0.266804 0.923510 7 1 0 -0.684548 -0.108095 3.247934 8 1 0 -1.517087 1.507345 3.442458 9 1 0 -3.043658 -0.793671 1.032866 10 1 0 -3.711050 0.887417 1.258551 11 1 0 -0.694082 2.197174 1.268864 12 1 0 -1.884918 1.818691 -0.043173 13 1 0 1.280138 -0.142536 0.397831 14 1 0 1.517061 0.508847 1.481897 15 1 0 -0.592328 0.355434 -1.549178 16 1 0 -1.152698 -1.092833 -0.617313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359987 0.000000 3 C 2.447741 1.418779 0.000000 4 C 3.545969 2.708017 2.274835 0.000000 5 C 2.922932 2.320292 2.686774 1.408094 0.000000 6 C 2.739999 2.807271 3.454766 2.460199 1.364234 7 H 1.076226 2.107267 2.683787 3.904085 3.551928 8 H 1.076446 2.131104 3.417773 4.388284 3.502886 9 H 3.159907 3.416897 3.804973 2.733942 2.123683 10 H 3.133067 3.379489 4.294771 3.414474 2.121518 11 H 2.078921 1.078562 2.167141 2.947009 2.278960 12 H 3.145727 2.349143 2.955934 2.119409 1.071721 13 H 3.442433 2.502809 1.084352 2.529655 3.390687 14 H 2.847186 2.038188 1.114380 3.352954 3.778191 15 H 4.394473 3.339703 2.733007 1.074770 2.150290 16 H 3.924046 3.356838 2.773355 1.077506 2.128610 6 7 8 9 10 6 C 0.000000 7 H 3.233121 0.000000 8 H 3.130069 1.827732 0.000000 9 H 1.075693 3.307860 3.664863 0.000000 10 H 1.074579 3.756115 3.157092 1.822746 0.000000 11 H 2.951782 3.038268 2.424399 3.810689 3.289022 12 H 2.091374 3.998097 3.518786 3.053682 2.428275 13 H 4.233202 3.461830 4.451553 4.418422 5.168520 14 H 4.459093 2.889046 3.747913 4.764277 5.246556 15 H 3.383608 4.820337 5.205622 3.741178 4.229986 16 H 2.697569 4.016094 4.834816 2.527512 3.739709 11 12 13 14 15 11 H 0.000000 12 H 1.811844 0.000000 13 H 3.182842 3.749463 0.000000 14 H 2.790159 3.951581 1.286713 0.000000 15 H 3.368044 2.465758 2.746806 3.696008 0.000000 16 H 3.819965 3.056592 2.802191 3.754954 1.811039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431132 -1.166630 -0.226563 2 6 0 1.122643 -0.033725 0.459677 3 6 0 1.074483 1.253276 -0.135507 4 6 0 -1.199724 1.210122 -0.167068 5 6 0 -1.197171 -0.066884 0.426209 6 6 0 -1.307604 -1.246295 -0.250495 7 1 0 1.764109 -1.090108 -1.247118 8 1 0 1.659989 -2.088174 0.280503 9 1 0 -1.539234 -1.254335 -1.300922 10 1 0 -1.496238 -2.162061 0.279137 11 1 0 0.817945 -0.160910 1.486457 12 1 0 -0.993184 -0.110823 1.477420 13 1 0 1.072764 2.237745 -0.590079 14 1 0 2.130435 1.593303 -0.241285 15 1 0 -1.474629 2.065428 0.422856 16 1 0 -1.484517 1.270744 -1.204486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4546308 3.4272636 2.2180785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4316335867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.322443012 A.U. after 16 cycles Convg = 0.9273D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033539748 0.011753675 0.003801427 2 6 0.019127027 0.020993030 0.009680084 3 6 0.041472285 -0.000383306 0.020921414 4 6 -0.035242447 -0.018197336 0.012761553 5 6 -0.026628302 -0.016418814 -0.028157301 6 6 0.004769728 -0.000552631 -0.025863216 7 1 -0.003466361 -0.000734442 -0.002771145 8 1 -0.008618796 -0.001741018 -0.006938517 9 1 0.005033839 0.001656492 0.005845690 10 1 0.007412630 0.001770222 0.008187515 11 1 -0.003095321 0.001480581 0.005104908 12 1 -0.009623267 -0.003490592 -0.010677427 13 1 -0.024575185 0.032373147 -0.075898510 14 1 -0.017590441 -0.034588964 0.068977662 15 1 0.014514646 0.004393685 0.013212624 16 1 0.002970219 0.001686272 0.001813237 ------------------------------------------------------------------- Cartesian Forces: Max 0.075898510 RMS 0.021994566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052581059 RMS 0.012228791 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 --- -0.05737 -0.00800 0.00727 0.01913 0.02132 Eigenvalues --- 0.02276 0.03077 0.03493 0.04038 0.04732 Eigenvalues --- 0.05201 0.05421 0.05924 0.06789 0.07117 Eigenvalues --- 0.07701 0.07852 0.08105 0.08755 0.09735 Eigenvalues --- 0.11628 0.12493 0.14852 0.15911 0.16007 Eigenvalues --- 0.16633 0.17956 0.25033 0.36029 0.36030 Eigenvalues --- 0.36030 0.36049 0.36057 0.36059 0.36076 Eigenvalues --- 0.36137 0.36371 0.36762 0.38719 0.40988 Eigenvalues --- 0.44552 0.463831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 D6 D9 R16 D17 1 0.36037 -0.35851 -0.34794 -0.32534 -0.31487 D19 D18 D10 D15 D22 1 -0.28164 -0.27733 0.13442 0.13033 0.12699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00716 0.00716 0.02201 -0.05737 2 R2 0.00182 0.00182 -0.02593 -0.00800 3 R3 0.00237 0.00237 -0.00117 0.00727 4 R4 -0.03122 -0.03122 -0.00319 0.01913 5 R5 0.00024 0.00024 -0.00696 0.02132 6 R6 0.36037 0.36037 0.00041 0.02276 7 R7 -0.00185 -0.00185 -0.01633 0.03077 8 R8 0.00261 0.00261 0.00461 0.03493 9 R9 -0.05845 -0.05845 0.00435 0.04038 10 R10 -0.00353 -0.00353 0.01198 0.04732 11 R11 -0.00268 -0.00268 0.01089 0.05201 12 R12 0.06330 0.06330 -0.00195 0.05421 13 R13 -0.00078 -0.00078 -0.00571 0.05924 14 R14 0.00174 0.00174 -0.00380 0.06789 15 R15 0.00209 0.00209 0.00290 0.07117 16 R16 -0.32534 -0.32534 0.00439 0.07701 17 A1 -0.00771 -0.00771 0.00029 0.07852 18 A2 -0.00546 -0.00546 0.00188 0.08105 19 A3 -0.01492 -0.01492 0.00180 0.08755 20 A4 0.03234 0.03234 -0.00148 0.09735 21 A5 -0.03181 -0.03181 -0.00146 0.11628 22 A6 -0.00124 -0.00124 0.02769 0.12493 23 A7 -0.05286 -0.05286 0.00176 0.14852 24 A8 0.07410 0.07410 0.00004 0.15911 25 A9 0.03695 0.03695 0.00010 0.16007 26 A10 -0.02121 -0.02121 0.00597 0.16633 27 A11 0.02514 0.02514 -0.01512 0.17956 28 A12 0.03672 0.03672 0.01097 0.25033 29 A13 -0.08977 -0.08977 -0.00111 0.36029 30 A14 -0.03457 -0.03457 0.00021 0.36030 31 A15 -0.00556 -0.00556 0.00001 0.36030 32 A16 0.06566 0.06566 -0.00431 0.36049 33 A17 -0.00229 -0.00229 -0.00044 0.36057 34 A18 0.01302 0.01302 0.00021 0.36059 35 A19 -0.04597 -0.04597 0.00501 0.36076 36 A20 0.03004 0.03004 0.00586 0.36137 37 A21 0.01498 0.01498 -0.00213 0.36371 38 A22 -0.01471 -0.01471 -0.00162 0.36762 39 A23 -0.02352 -0.02352 -0.01045 0.38719 40 A24 -0.00284 -0.00284 0.00169 0.40988 41 A25 0.01077 0.01077 -0.01787 0.44552 42 A26 0.05029 0.05029 -0.01026 0.46383 43 A27 0.02153 0.02153 0.000001000.00000 44 A28 0.11122 0.11122 0.000001000.00000 45 A29 -0.01146 -0.01146 0.000001000.00000 46 A30 0.01488 0.01488 0.000001000.00000 47 D1 -0.00474 -0.00474 0.000001000.00000 48 D2 -0.01352 -0.01352 0.000001000.00000 49 D3 -0.10136 -0.10136 0.000001000.00000 50 D4 -0.11013 -0.11013 0.000001000.00000 51 D5 -0.00413 -0.00413 0.000001000.00000 52 D6 -0.35851 -0.35851 0.000001000.00000 53 D7 0.12385 0.12385 0.000001000.00000 54 D8 0.00644 0.00644 0.000001000.00000 55 D9 -0.34794 -0.34794 0.000001000.00000 56 D10 0.13442 0.13442 0.000001000.00000 57 D11 0.08114 0.08114 0.000001000.00000 58 D12 0.11868 0.11868 0.000001000.00000 59 D13 0.11437 0.11437 0.000001000.00000 60 D14 0.09279 0.09279 0.000001000.00000 61 D15 0.13033 0.13033 0.000001000.00000 62 D16 0.12602 0.12602 0.000001000.00000 63 D17 -0.31487 -0.31487 0.000001000.00000 64 D18 -0.27733 -0.27733 0.000001000.00000 65 D19 -0.28164 -0.28164 0.000001000.00000 66 D20 0.04519 0.04519 0.000001000.00000 67 D21 0.03652 0.03652 0.000001000.00000 68 D22 0.12699 0.12699 0.000001000.00000 69 D23 0.11831 0.11831 0.000001000.00000 70 D24 -0.01047 -0.01047 0.000001000.00000 71 D25 -0.01914 -0.01914 0.000001000.00000 72 D26 -0.02830 -0.02830 0.000001000.00000 73 D27 0.10459 0.10459 0.000001000.00000 74 D28 -0.02038 -0.02038 0.000001000.00000 75 D29 0.11251 0.11251 0.000001000.00000 76 D30 -0.06874 -0.06874 0.000001000.00000 77 D31 -0.07751 -0.07751 0.000001000.00000 78 D32 -0.00611 -0.00611 0.000001000.00000 79 D33 0.00113 0.00113 0.000001000.00000 80 D34 -0.00045 -0.00045 0.000001000.00000 81 D35 0.00243 0.00243 0.000001000.00000 82 D36 0.00968 0.00968 0.000001000.00000 83 D37 0.00809 0.00809 0.000001000.00000 84 D38 -0.01312 -0.01312 0.000001000.00000 85 D39 -0.00588 -0.00588 0.000001000.00000 86 D40 -0.00747 -0.00747 0.000001000.00000 87 D41 0.02280 0.02280 0.000001000.00000 88 D42 0.03072 0.03072 0.000001000.00000 RFO step: Lambda0=7.469096127D-03 Lambda=-3.87437239D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.00466277 RMS(Int)= 0.03997111 Iteration 2 RMS(Cart)= 0.00165109 RMS(Int)= 0.03835477 Iteration 3 RMS(Cart)= 0.00150062 RMS(Int)= 0.03688521 Iteration 4 RMS(Cart)= 0.00137100 RMS(Int)= 0.03554134 Iteration 5 RMS(Cart)= 0.00125817 RMS(Int)= 0.03430595 Iteration 6 RMS(Cart)= 0.00115902 RMS(Int)= 0.03316464 Iteration 7 RMS(Cart)= 0.00107108 RMS(Int)= 0.03210493 Iteration 8 RMS(Cart)= 0.00099224 RMS(Int)= 0.03111520 Iteration 9 RMS(Cart)= 0.00092063 RMS(Int)= 0.03018249 Iteration 10 RMS(Cart)= 0.00085398 RMS(Int)= 0.02928417 Iteration 11 RMS(Cart)= 0.00078853 RMS(Int)= 0.02828486 Iteration 12 RMS(Cart)= 0.00069845 RMS(Int)= 0.46451635 Iteration 13 RMS(Cart)= 0.02600999 RMS(Int)= 0.45998394 Iteration 14 RMS(Cart)= 0.00057500 RMS(Int)= 0.43005556 Iteration 15 RMS(Cart)= 0.00031370 RMS(Int)= 0.40152384 Iteration 16 RMS(Cart)= 0.00035546 RMS(Int)= 0.37165397 Iteration 17 RMS(Cart)= 0.00039112 RMS(Int)= 0.34404393 Iteration 18 RMS(Cart)= 0.00033588 RMS(Int)= 0.32410106 Iteration 19 RMS(Cart)= 0.00015425 RMS(Int)= 0.31698088 Iteration 20 RMS(Cart)= 0.00008072 RMS(Int)= 0.31356646 Iteration 21 RMS(Cart)= 0.00006613 RMS(Int)= 0.31079495 Iteration 22 RMS(Cart)= 0.00006048 RMS(Int)= 0.30825701 Iteration 23 RMS(Cart)= 0.00005764 RMS(Int)= 0.30582656 Iteration 24 RMS(Cart)= 0.00005602 RMS(Int)= 0.30344590 Iteration 25 RMS(Cart)= 0.00005508 RMS(Int)= 0.30107941 Iteration 26 RMS(Cart)= 0.00005457 RMS(Int)= 0.29869716 Iteration 27 RMS(Cart)= 0.00005440 RMS(Int)= 0.29626461 Iteration 28 RMS(Cart)= 0.00005453 RMS(Int)= 0.29372779 Iteration 29 RMS(Cart)= 0.00005501 RMS(Int)= 0.29097314 Iteration 30 RMS(Cart)= 0.00005594 RMS(Int)= 0.28764419 Iteration 31 RMS(Cart)= 0.00005799 RMS(Int)= 0.28017767 Iteration 32 RMS(Cart)= 0.00006770 RMS(Int)= 0.19302529 New curvilinear step failed, DQL= 4.44D+00 SP=-2.24D-03. Iteration 1 RMS(Cart)= 0.00419650 RMS(Int)= 0.03601157 Iteration 2 RMS(Cart)= 0.00133034 RMS(Int)= 0.03471642 Iteration 3 RMS(Cart)= 0.00122381 RMS(Int)= 0.03352516 Iteration 4 RMS(Cart)= 0.00113039 RMS(Int)= 0.03242478 Iteration 5 RMS(Cart)= 0.00104791 RMS(Int)= 0.03140438 Iteration 6 RMS(Cart)= 0.00097460 RMS(Int)= 0.03045478 Iteration 7 RMS(Cart)= 0.00090903 RMS(Int)= 0.02956818 Iteration 8 RMS(Cart)= 0.00085004 RMS(Int)= 0.02873786 Iteration 9 RMS(Cart)= 0.00079667 RMS(Int)= 0.02795790 Iteration 10 RMS(Cart)= 0.00074811 RMS(Int)= 0.02722299 Iteration 11 RMS(Cart)= 0.00070360 RMS(Int)= 0.02652812 Iteration 12 RMS(Cart)= 0.00066254 RMS(Int)= 0.02586802 Iteration 13 RMS(Cart)= 0.00062419 RMS(Int)= 0.02523578 Iteration 14 RMS(Cart)= 0.00058755 RMS(Int)= 0.02461654 Iteration 15 RMS(Cart)= 0.00055036 RMS(Int)= 0.02390532 Iteration 16 RMS(Cart)= 0.00049638 RMS(Int)= 0.46572574 Iteration 17 RMS(Cart)= 0.02201253 RMS(Int)= 0.46185296 Iteration 18 RMS(Cart)= 0.00043514 RMS(Int)= 0.43195568 Iteration 19 RMS(Cart)= 0.00026531 RMS(Int)= 0.40353417 Iteration 20 RMS(Cart)= 0.00030080 RMS(Int)= 0.37362745 Iteration 21 RMS(Cart)= 0.00033142 RMS(Int)= 0.34586004 Iteration 22 RMS(Cart)= 0.00028917 RMS(Int)= 0.32541809 Iteration 23 RMS(Cart)= 0.00013703 RMS(Int)= 0.31786517 Iteration 24 RMS(Cart)= 0.00006935 RMS(Int)= 0.31439987 Iteration 25 RMS(Cart)= 0.00005637 RMS(Int)= 0.31161155 Iteration 26 RMS(Cart)= 0.00005139 RMS(Int)= 0.30906524 Iteration 27 RMS(Cart)= 0.00004890 RMS(Int)= 0.30663015 Iteration 28 RMS(Cart)= 0.00004741 RMS(Int)= 0.30424669 Iteration 29 RMS(Cart)= 0.00004667 RMS(Int)= 0.30187930 Iteration 30 RMS(Cart)= 0.00004629 RMS(Int)= 0.29949757 Iteration 31 RMS(Cart)= 0.00004612 RMS(Int)= 0.29706742 Iteration 32 RMS(Cart)= 0.00004622 RMS(Int)= 0.29453626 Iteration 33 RMS(Cart)= 0.00004661 RMS(Int)= 0.29179496 Iteration 34 RMS(Cart)= 0.00004738 RMS(Int)= 0.28850939 Iteration 35 RMS(Cart)= 0.00004906 RMS(Int)= 0.28169997 Iteration 36 RMS(Cart)= 0.00005638 RMS(Int)= 0.19119299 New curvilinear step failed, DQL= 4.44D+00 SP=-2.05D-03. Iteration 1 RMS(Cart)= 0.00373022 RMS(Int)= 0.03204142 Iteration 2 RMS(Cart)= 0.00104555 RMS(Int)= 0.03102790 Iteration 3 RMS(Cart)= 0.00097263 RMS(Int)= 0.03008537 Iteration 4 RMS(Cart)= 0.00090763 RMS(Int)= 0.02920603 Iteration 5 RMS(Cart)= 0.00084936 RMS(Int)= 0.02838326 Iteration 6 RMS(Cart)= 0.00079688 RMS(Int)= 0.02761138 Iteration 7 RMS(Cart)= 0.00074940 RMS(Int)= 0.02688546 Iteration 8 RMS(Cart)= 0.00070626 RMS(Int)= 0.02620123 Iteration 9 RMS(Cart)= 0.00066691 RMS(Int)= 0.02555492 Iteration 10 RMS(Cart)= 0.00063090 RMS(Int)= 0.02494325 Iteration 11 RMS(Cart)= 0.00059782 RMS(Int)= 0.02436327 Iteration 12 RMS(Cart)= 0.00056735 RMS(Int)= 0.02381237 Iteration 13 RMS(Cart)= 0.00053918 RMS(Int)= 0.02328820 Iteration 14 RMS(Cart)= 0.00051306 RMS(Int)= 0.02278859 Iteration 15 RMS(Cart)= 0.00048875 RMS(Int)= 0.02231157 Iteration 16 RMS(Cart)= 0.00046605 RMS(Int)= 0.02185523 Iteration 17 RMS(Cart)= 0.00044476 RMS(Int)= 0.02141767 Iteration 18 RMS(Cart)= 0.00042468 RMS(Int)= 0.02099672 Iteration 19 RMS(Cart)= 0.00040558 RMS(Int)= 0.02058948 Iteration 20 RMS(Cart)= 0.00038711 RMS(Int)= 0.02019010 Iteration 21 RMS(Cart)= 0.00036859 RMS(Int)= 0.01977501 Iteration 22 RMS(Cart)= 0.00034710 RMS(Int)= 0.46608158 Iteration 23 RMS(Cart)= 0.01813934 RMS(Int)= 0.46431185 Iteration 24 RMS(Cart)= 0.00032029 RMS(Int)= 0.43417323 Iteration 25 RMS(Cart)= 0.00021799 RMS(Int)= 0.40600939 Iteration 26 RMS(Cart)= 0.00024425 RMS(Int)= 0.37604507 Iteration 27 RMS(Cart)= 0.00027105 RMS(Int)= 0.34799771 Iteration 28 RMS(Cart)= 0.00024299 RMS(Int)= 0.32670810 Iteration 29 RMS(Cart)= 0.00012236 RMS(Int)= 0.31833206 Iteration 30 RMS(Cart)= 0.00005837 RMS(Int)= 0.31476582 Iteration 31 RMS(Cart)= 0.00004667 RMS(Int)= 0.31194598 Iteration 32 RMS(Cart)= 0.00004236 RMS(Int)= 0.30938645 Iteration 33 RMS(Cart)= 0.00004022 RMS(Int)= 0.30694471 Iteration 34 RMS(Cart)= 0.00003902 RMS(Int)= 0.30455832 Iteration 35 RMS(Cart)= 0.00003833 RMS(Int)= 0.30219005 Iteration 36 RMS(Cart)= 0.00003795 RMS(Int)= 0.29980981 Iteration 37 RMS(Cart)= 0.00003781 RMS(Int)= 0.29738419 Iteration 38 RMS(Cart)= 0.00003787 RMS(Int)= 0.29486278 Iteration 39 RMS(Cart)= 0.00003818 RMS(Int)= 0.29214345 Iteration 40 RMS(Cart)= 0.00003878 RMS(Int)= 0.28892581 Iteration 41 RMS(Cart)= 0.00003556 RMS(Int)= 0.28408789 Iteration 42 RMS(Cart)= 0.00004126 RMS(Int)= 0.18708795 New curvilinear step failed, DQL= 4.44D+00 SP=-9.88D-01. Iteration 1 RMS(Cart)= 0.00326394 RMS(Int)= 0.02806171 Iteration 2 RMS(Cart)= 0.00079665 RMS(Int)= 0.02729202 Iteration 3 RMS(Cart)= 0.00074887 RMS(Int)= 0.02656873 Iteration 4 RMS(Cart)= 0.00070557 RMS(Int)= 0.02588746 Iteration 5 RMS(Cart)= 0.00066618 RMS(Int)= 0.02524437 Iteration 6 RMS(Cart)= 0.00063022 RMS(Int)= 0.02463613 Iteration 7 RMS(Cart)= 0.00059728 RMS(Int)= 0.02405978 Iteration 8 RMS(Cart)= 0.00056702 RMS(Int)= 0.02351272 Iteration 9 RMS(Cart)= 0.00053913 RMS(Int)= 0.02299263 Iteration 10 RMS(Cart)= 0.00051337 RMS(Int)= 0.02249743 Iteration 11 RMS(Cart)= 0.00048950 RMS(Int)= 0.02202528 Iteration 12 RMS(Cart)= 0.00046735 RMS(Int)= 0.02157451 Iteration 13 RMS(Cart)= 0.00044674 RMS(Int)= 0.02114360 Iteration 14 RMS(Cart)= 0.00042752 RMS(Int)= 0.02073120 Iteration 15 RMS(Cart)= 0.00040957 RMS(Int)= 0.02033606 Iteration 16 RMS(Cart)= 0.00039277 RMS(Int)= 0.01995708 Iteration 17 RMS(Cart)= 0.00037702 RMS(Int)= 0.01959320 Iteration 18 RMS(Cart)= 0.00036222 RMS(Int)= 0.01924350 Iteration 19 RMS(Cart)= 0.00034830 RMS(Int)= 0.01890710 Iteration 20 RMS(Cart)= 0.00033518 RMS(Int)= 0.01858320 Iteration 21 RMS(Cart)= 0.00032280 RMS(Int)= 0.01827107 Iteration 22 RMS(Cart)= 0.00031109 RMS(Int)= 0.01797001 Iteration 23 RMS(Cart)= 0.00030001 RMS(Int)= 0.01767937 Iteration 24 RMS(Cart)= 0.00028949 RMS(Int)= 0.01739855 Iteration 25 RMS(Cart)= 0.00027950 RMS(Int)= 0.01712695 Iteration 26 RMS(Cart)= 0.00026999 RMS(Int)= 0.01686400 Iteration 27 RMS(Cart)= 0.00026090 RMS(Int)= 0.01660910 Iteration 28 RMS(Cart)= 0.00025221 RMS(Int)= 0.01636162 Iteration 29 RMS(Cart)= 0.00024384 RMS(Int)= 0.01612075 Iteration 30 RMS(Cart)= 0.00023575 RMS(Int)= 0.01588533 Iteration 31 RMS(Cart)= 0.00022782 RMS(Int)= 0.01565306 Iteration 32 RMS(Cart)= 0.00021983 RMS(Int)= 0.01541653 Iteration 33 RMS(Cart)= 0.00021112 RMS(Int)= 0.01505827 Iteration 34 RMS(Cart)= 0.00019036 RMS(Int)= 0.46856671 Iteration 35 RMS(Cart)= 0.01396105 RMS(Int)= 0.46569626 Iteration 36 RMS(Cart)= 0.00021761 RMS(Int)= 0.43593229 Iteration 37 RMS(Cart)= 0.00017443 RMS(Int)= 0.40799186 Iteration 38 RMS(Cart)= 0.00018985 RMS(Int)= 0.37797717 Iteration 39 RMS(Cart)= 0.00021268 RMS(Int)= 0.34967641 Iteration 40 RMS(Cart)= 0.00019483 RMS(Int)= 0.32737955 Iteration 41 RMS(Cart)= 0.00010570 RMS(Int)= 0.31787749 Iteration 42 RMS(Cart)= 0.00004745 RMS(Int)= 0.31413365 Iteration 43 RMS(Cart)= 0.00003689 RMS(Int)= 0.31127050 Iteration 44 RMS(Cart)= 0.00003324 RMS(Int)= 0.30869267 Iteration 45 RMS(Cart)= 0.00003148 RMS(Int)= 0.30624198 Iteration 46 RMS(Cart)= 0.00003050 RMS(Int)= 0.30385137 Iteration 47 RMS(Cart)= 0.00002993 RMS(Int)= 0.30148206 Iteration 48 RMS(Cart)= 0.00002963 RMS(Int)= 0.29910366 Iteration 49 RMS(Cart)= 0.00002959 RMS(Int)= 0.29668271 Iteration 50 RMS(Cart)= 0.00002955 RMS(Int)= 0.29417240 Iteration 51 RMS(Cart)= 0.00002980 RMS(Int)= 0.29147648 Iteration 52 RMS(Cart)= 0.00003019 RMS(Int)= 0.28833168 Iteration 53 RMS(Cart)= 0.00003012 RMS(Int)= 0.28331820 Iteration 54 RMS(Cart)= 0.00003401 RMS(Int)= 0.18801068 New curvilinear step failed, DQL= 4.44D+00 SP=-1.45D-03. Iteration 1 RMS(Cart)= 0.00279766 RMS(Int)= 0.02407333 Iteration 2 RMS(Cart)= 0.00058359 RMS(Int)= 0.02351090 Iteration 3 RMS(Cart)= 0.00055393 RMS(Int)= 0.02297720 Iteration 4 RMS(Cart)= 0.00052664 RMS(Int)= 0.02246990 Iteration 5 RMS(Cart)= 0.00050145 RMS(Int)= 0.02198698 Iteration 6 RMS(Cart)= 0.00047816 RMS(Int)= 0.02152658 Iteration 7 RMS(Cart)= 0.00045656 RMS(Int)= 0.02108707 Iteration 8 RMS(Cart)= 0.00043649 RMS(Int)= 0.02066695 Iteration 9 RMS(Cart)= 0.00041780 RMS(Int)= 0.02026489 Iteration 10 RMS(Cart)= 0.00040035 RMS(Int)= 0.01987967 Iteration 11 RMS(Cart)= 0.00038404 RMS(Int)= 0.01951021 Iteration 12 RMS(Cart)= 0.00036877 RMS(Int)= 0.01915549 Iteration 13 RMS(Cart)= 0.00035444 RMS(Int)= 0.01881460 Iteration 14 RMS(Cart)= 0.00034097 RMS(Int)= 0.01848669 Iteration 15 RMS(Cart)= 0.00032830 RMS(Int)= 0.01817102 Iteration 16 RMS(Cart)= 0.00031635 RMS(Int)= 0.01786685 Iteration 17 RMS(Cart)= 0.00030508 RMS(Int)= 0.01757355 Iteration 18 RMS(Cart)= 0.00029443 RMS(Int)= 0.01729051 Iteration 19 RMS(Cart)= 0.00028436 RMS(Int)= 0.01701718 Iteration 20 RMS(Cart)= 0.00027481 RMS(Int)= 0.01675303 Iteration 21 RMS(Cart)= 0.00026577 RMS(Int)= 0.01649760 Iteration 22 RMS(Cart)= 0.00025717 RMS(Int)= 0.01625044 Iteration 23 RMS(Cart)= 0.00024901 RMS(Int)= 0.01601112 Iteration 24 RMS(Cart)= 0.00024125 RMS(Int)= 0.01577928 Iteration 25 RMS(Cart)= 0.00023385 RMS(Int)= 0.01555455 Iteration 26 RMS(Cart)= 0.00022680 RMS(Int)= 0.01533659 Iteration 27 RMS(Cart)= 0.00022009 RMS(Int)= 0.01512508 Iteration 28 RMS(Cart)= 0.00021366 RMS(Int)= 0.01491975 Iteration 29 RMS(Cart)= 0.00020753 RMS(Int)= 0.01472029 Iteration 30 RMS(Cart)= 0.00020166 RMS(Int)= 0.01452647 Iteration 31 RMS(Cart)= 0.00019605 RMS(Int)= 0.01433802 Iteration 32 RMS(Cart)= 0.00019068 RMS(Int)= 0.01415472 Iteration 33 RMS(Cart)= 0.00018553 RMS(Int)= 0.01397635 Iteration 34 RMS(Cart)= 0.00018059 RMS(Int)= 0.01380271 Iteration 35 RMS(Cart)= 0.00017584 RMS(Int)= 0.01363359 Iteration 36 RMS(Cart)= 0.00017129 RMS(Int)= 0.01346883 Iteration 37 RMS(Cart)= 0.00016691 RMS(Int)= 0.01330823 Iteration 38 RMS(Cart)= 0.00016270 RMS(Int)= 0.01315164 Iteration 39 RMS(Cart)= 0.00015865 RMS(Int)= 0.01299890 Iteration 40 RMS(Cart)= 0.00015475 RMS(Int)= 0.01284986 Iteration 41 RMS(Cart)= 0.00015099 RMS(Int)= 0.01270438 Iteration 42 RMS(Cart)= 0.00014736 RMS(Int)= 0.01256231 Iteration 43 RMS(Cart)= 0.00014386 RMS(Int)= 0.01242353 Iteration 44 RMS(Cart)= 0.00014048 RMS(Int)= 0.01228790 Iteration 45 RMS(Cart)= 0.00013721 RMS(Int)= 0.01215530 Iteration 46 RMS(Cart)= 0.00013405 RMS(Int)= 0.01202560 Iteration 47 RMS(Cart)= 0.00013099 RMS(Int)= 0.01189869 Iteration 48 RMS(Cart)= 0.00012803 RMS(Int)= 0.01177443 Iteration 49 RMS(Cart)= 0.00012514 RMS(Int)= 0.01165268 Iteration 50 RMS(Cart)= 0.00012234 RMS(Int)= 0.01153329 Iteration 51 RMS(Cart)= 0.00011961 RMS(Int)= 0.01141607 Iteration 52 RMS(Cart)= 0.00011694 RMS(Int)= 0.01130075 Iteration 53 RMS(Cart)= 0.00011431 RMS(Int)= 0.01118691 Iteration 54 RMS(Cart)= 0.00011169 RMS(Int)= 0.01107366 Iteration 55 RMS(Cart)= 0.00010904 RMS(Int)= 0.01095840 Iteration 56 RMS(Cart)= 0.00010626 RMS(Int)= 0.01082095 Iteration 57 RMS(Cart)= 0.00010178 RMS(Int)= 0.46966038 Iteration 58 RMS(Cart)= 0.00994961 RMS(Int)= 0.46800984 Iteration 59 RMS(Cart)= 0.00013506 RMS(Int)= 0.43861591 Iteration 60 RMS(Cart)= 0.00012715 RMS(Int)= 0.41130297 Iteration 61 RMS(Cart)= 0.00013561 RMS(Int)= 0.38120603 Iteration 62 RMS(Cart)= 0.00015087 RMS(Int)= 0.35231689 Iteration 63 RMS(Cart)= 0.00014719 RMS(Int)= 0.32815737 Iteration 64 RMS(Cart)= 0.00009365 RMS(Int)= 0.31577863 Iteration 65 RMS(Cart)= 0.00003816 RMS(Int)= 0.31153456 Iteration 66 RMS(Cart)= 0.00002755 RMS(Int)= 0.30855327 Iteration 67 RMS(Cart)= 0.00002433 RMS(Int)= 0.30592805 Iteration 68 RMS(Cart)= 0.00002286 RMS(Int)= 0.30345451 Iteration 69 RMS(Cart)= 0.00002206 RMS(Int)= 0.30105317 Iteration 70 RMS(Cart)= 0.00002159 RMS(Int)= 0.29868115 Iteration 71 RMS(Cart)= 0.00002133 RMS(Int)= 0.29630720 Iteration 72 RMS(Cart)= 0.00002122 RMS(Int)= 0.29390014 Iteration 73 RMS(Cart)= 0.00002123 RMS(Int)= 0.29141739 Iteration 74 RMS(Cart)= 0.00002138 RMS(Int)= 0.28878026 Iteration 75 RMS(Cart)= 0.00002163 RMS(Int)= 0.28579227 Iteration 76 RMS(Cart)= 0.00002625 RMS(Int)= 0.28032486 Iteration 77 RMS(Cart)= 0.00001229 RMS(Int)= 0.27751699 Iteration 78 RMS(Cart)= 0.00000366 RMS(Int)= 0.27441919 Iteration 79 RMS(Cart)= 0.00000228 RMS(Int)= 0.27135059 Iteration 80 RMS(Cart)= 0.00016113 RMS(Int)= 0.26774135 New curvilinear step failed, DQL= 3.95D+00 SP=-9.97D-01. Iteration 1 RMS(Cart)= 0.00233139 RMS(Int)= 0.02007709 Iteration 2 RMS(Cart)= 0.00040698 RMS(Int)= 0.01968558 Iteration 3 RMS(Cart)= 0.00038966 RMS(Int)= 0.01931079 Iteration 4 RMS(Cart)= 0.00037352 RMS(Int)= 0.01895159 Iteration 5 RMS(Cart)= 0.00035844 RMS(Int)= 0.01860695 Iteration 6 RMS(Cart)= 0.00034432 RMS(Int)= 0.01827593 Iteration 7 RMS(Cart)= 0.00033108 RMS(Int)= 0.01795768 Iteration 8 RMS(Cart)= 0.00031864 RMS(Int)= 0.01765144 Iteration 9 RMS(Cart)= 0.00030694 RMS(Int)= 0.01735647 Iteration 10 RMS(Cart)= 0.00029591 RMS(Int)= 0.01707214 Iteration 11 RMS(Cart)= 0.00028551 RMS(Int)= 0.01679784 Iteration 12 RMS(Cart)= 0.00027568 RMS(Int)= 0.01653301 Iteration 13 RMS(Cart)= 0.00026638 RMS(Int)= 0.01627714 Iteration 14 RMS(Cart)= 0.00025758 RMS(Int)= 0.01602976 Iteration 15 RMS(Cart)= 0.00024923 RMS(Int)= 0.01579042 Iteration 16 RMS(Cart)= 0.00024130 RMS(Int)= 0.01555872 Iteration 17 RMS(Cart)= 0.00023377 RMS(Int)= 0.01533427 Iteration 18 RMS(Cart)= 0.00022660 RMS(Int)= 0.01511673 Iteration 19 RMS(Cart)= 0.00021978 RMS(Int)= 0.01490575 Iteration 20 RMS(Cart)= 0.00021327 RMS(Int)= 0.01470104 Iteration 21 RMS(Cart)= 0.00020707 RMS(Int)= 0.01450230 Iteration 22 RMS(Cart)= 0.00020115 RMS(Int)= 0.01430926 Iteration 23 RMS(Cart)= 0.00019549 RMS(Int)= 0.01412167 Iteration 24 RMS(Cart)= 0.00019007 RMS(Int)= 0.01393928 Iteration 25 RMS(Cart)= 0.00018489 RMS(Int)= 0.01376189 Iteration 26 RMS(Cart)= 0.00017993 RMS(Int)= 0.01358926 Iteration 27 RMS(Cart)= 0.00017518 RMS(Int)= 0.01342121 Iteration 28 RMS(Cart)= 0.00017062 RMS(Int)= 0.01325754 Iteration 29 RMS(Cart)= 0.00016624 RMS(Int)= 0.01309808 Iteration 30 RMS(Cart)= 0.00016204 RMS(Int)= 0.01294267 Iteration 31 RMS(Cart)= 0.00015800 RMS(Int)= 0.01279113 Iteration 32 RMS(Cart)= 0.00015412 RMS(Int)= 0.01264334 Iteration 33 RMS(Cart)= 0.00015038 RMS(Int)= 0.01249913 Iteration 34 RMS(Cart)= 0.00014678 RMS(Int)= 0.01235838 Iteration 35 RMS(Cart)= 0.00014332 RMS(Int)= 0.01222095 Iteration 36 RMS(Cart)= 0.00013998 RMS(Int)= 0.01208674 Iteration 37 RMS(Cart)= 0.00013677 RMS(Int)= 0.01195562 Iteration 38 RMS(Cart)= 0.00013366 RMS(Int)= 0.01182748 Iteration 39 RMS(Cart)= 0.00013067 RMS(Int)= 0.01170221 Iteration 40 RMS(Cart)= 0.00012778 RMS(Int)= 0.01157973 Iteration 41 RMS(Cart)= 0.00012498 RMS(Int)= 0.01145993 Iteration 42 RMS(Cart)= 0.00012228 RMS(Int)= 0.01134272 Iteration 43 RMS(Cart)= 0.00011967 RMS(Int)= 0.01122802 Iteration 44 RMS(Cart)= 0.00011715 RMS(Int)= 0.01111575 Iteration 45 RMS(Cart)= 0.00011471 RMS(Int)= 0.01100582 Iteration 46 RMS(Cart)= 0.00011234 RMS(Int)= 0.01089816 Iteration 47 RMS(Cart)= 0.00011005 RMS(Int)= 0.01079270 Iteration 48 RMS(Cart)= 0.00010783 RMS(Int)= 0.01068937 Iteration 49 RMS(Cart)= 0.00010568 RMS(Int)= 0.01058810 Iteration 50 RMS(Cart)= 0.00010360 RMS(Int)= 0.01048883 Iteration 51 RMS(Cart)= 0.00010158 RMS(Int)= 0.01039150 Iteration 52 RMS(Cart)= 0.00009962 RMS(Int)= 0.01029606 Iteration 53 RMS(Cart)= 0.00009772 RMS(Int)= 0.01020244 Iteration 54 RMS(Cart)= 0.00009587 RMS(Int)= 0.01011059 Iteration 55 RMS(Cart)= 0.00009407 RMS(Int)= 0.01002047 Iteration 56 RMS(Cart)= 0.00009233 RMS(Int)= 0.00993202 Iteration 57 RMS(Cart)= 0.00009064 RMS(Int)= 0.00984519 Iteration 58 RMS(Cart)= 0.00008899 RMS(Int)= 0.00975994 Iteration 59 RMS(Cart)= 0.00008739 RMS(Int)= 0.00967622 Iteration 60 RMS(Cart)= 0.00008584 RMS(Int)= 0.00959400 Iteration 61 RMS(Cart)= 0.00008432 RMS(Int)= 0.00951323 Iteration 62 RMS(Cart)= 0.00008285 RMS(Int)= 0.00943387 Iteration 63 RMS(Cart)= 0.00008141 RMS(Int)= 0.00935589 Iteration 64 RMS(Cart)= 0.00008002 RMS(Int)= 0.00927924 Iteration 65 RMS(Cart)= 0.00007866 RMS(Int)= 0.00920390 Iteration 66 RMS(Cart)= 0.00007733 RMS(Int)= 0.00912983 Iteration 67 RMS(Cart)= 0.00007604 RMS(Int)= 0.00905699 Iteration 68 RMS(Cart)= 0.00007479 RMS(Int)= 0.00898536 Iteration 69 RMS(Cart)= 0.00007356 RMS(Int)= 0.00891491 Iteration 70 RMS(Cart)= 0.00007236 RMS(Int)= 0.00884560 Iteration 71 RMS(Cart)= 0.00007120 RMS(Int)= 0.00877741 Iteration 72 RMS(Cart)= 0.00007006 RMS(Int)= 0.00871030 Iteration 73 RMS(Cart)= 0.00006895 RMS(Int)= 0.00864426 Iteration 74 RMS(Cart)= 0.00006787 RMS(Int)= 0.00857926 Iteration 75 RMS(Cart)= 0.00006681 RMS(Int)= 0.00851527 Iteration 76 RMS(Cart)= 0.00006577 RMS(Int)= 0.00845226 Iteration 77 RMS(Cart)= 0.00006477 RMS(Int)= 0.00839022 Iteration 78 RMS(Cart)= 0.00006378 RMS(Int)= 0.00832913 Iteration 79 RMS(Cart)= 0.00006282 RMS(Int)= 0.00826895 Iteration 80 RMS(Cart)= 0.00006188 RMS(Int)= 0.00820967 Iteration 81 RMS(Cart)= 0.00006096 RMS(Int)= 0.00815127 Iteration 82 RMS(Cart)= 0.00006006 RMS(Int)= 0.00809373 Iteration 83 RMS(Cart)= 0.00005918 RMS(Int)= 0.00803703 Iteration 84 RMS(Cart)= 0.00005833 RMS(Int)= 0.00798114 Iteration 85 RMS(Cart)= 0.00005748 RMS(Int)= 0.00792605 Iteration 86 RMS(Cart)= 0.00005665 RMS(Int)= 0.00787176 Iteration 87 RMS(Cart)= 0.00005585 RMS(Int)= 0.00781823 Iteration 88 RMS(Cart)= 0.00005506 RMS(Int)= 0.00776546 Iteration 89 RMS(Cart)= 0.00005429 RMS(Int)= 0.00771341 Iteration 90 RMS(Cart)= 0.00005353 RMS(Int)= 0.00766209 Iteration 91 RMS(Cart)= 0.00005279 RMS(Int)= 0.00761147 Iteration 92 RMS(Cart)= 0.00005207 RMS(Int)= 0.00756153 Iteration 93 RMS(Cart)= 0.00005136 RMS(Int)= 0.00751227 Iteration 94 RMS(Cart)= 0.00005066 RMS(Int)= 0.00746367 Iteration 95 RMS(Cart)= 0.00004998 RMS(Int)= 0.00741571 Iteration 96 RMS(Cart)= 0.00004931 RMS(Int)= 0.00736838 Iteration 97 RMS(Cart)= 0.00004866 RMS(Int)= 0.00732167 Iteration 98 RMS(Cart)= 0.00004802 RMS(Int)= 0.00727556 Iteration 99 RMS(Cart)= 0.00004739 RMS(Int)= 0.00723005 Iteration100 RMS(Cart)= 0.00004677 RMS(Int)= 0.00718511 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00186511 RMS(Int)= 0.01607370 Iteration 2 RMS(Cart)= 0.00027717 RMS(Int)= 0.01580735 Iteration 3 RMS(Cart)= 0.00026660 RMS(Int)= 0.01555118 Iteration 4 RMS(Cart)= 0.00025670 RMS(Int)= 0.01530456 Iteration 5 RMS(Cart)= 0.00024741 RMS(Int)= 0.01506689 Iteration 6 RMS(Cart)= 0.00023866 RMS(Int)= 0.01483764 Iteration 7 RMS(Cart)= 0.00023043 RMS(Int)= 0.01461633 Iteration 8 RMS(Cart)= 0.00022265 RMS(Int)= 0.01440251 Iteration 9 RMS(Cart)= 0.00021531 RMS(Int)= 0.01419575 Iteration 10 RMS(Cart)= 0.00020836 RMS(Int)= 0.01399569 Iteration 11 RMS(Cart)= 0.00020178 RMS(Int)= 0.01380196 Iteration 12 RMS(Cart)= 0.00019553 RMS(Int)= 0.01361425 Iteration 13 RMS(Cart)= 0.00018960 RMS(Int)= 0.01343224 Iteration 14 RMS(Cart)= 0.00018396 RMS(Int)= 0.01325566 Iteration 15 RMS(Cart)= 0.00017860 RMS(Int)= 0.01308424 Iteration 16 RMS(Cart)= 0.00017348 RMS(Int)= 0.01291775 Iteration 17 RMS(Cart)= 0.00016860 RMS(Int)= 0.01275594 Iteration 18 RMS(Cart)= 0.00016395 RMS(Int)= 0.01259862 Iteration 19 RMS(Cart)= 0.00015950 RMS(Int)= 0.01244558 Iteration 20 RMS(Cart)= 0.00015524 RMS(Int)= 0.01229663 Iteration 21 RMS(Cart)= 0.00015117 RMS(Int)= 0.01215159 Iteration 22 RMS(Cart)= 0.00014727 RMS(Int)= 0.01201031 Iteration 23 RMS(Cart)= 0.00014353 RMS(Int)= 0.01187262 Iteration 24 RMS(Cart)= 0.00013994 RMS(Int)= 0.01173838 Iteration 25 RMS(Cart)= 0.00013650 RMS(Int)= 0.01160745 Iteration 26 RMS(Cart)= 0.00013319 RMS(Int)= 0.01147971 Iteration 27 RMS(Cart)= 0.00013001 RMS(Int)= 0.01135502 Iteration 28 RMS(Cart)= 0.00012695 RMS(Int)= 0.01123327 Iteration 29 RMS(Cart)= 0.00012400 RMS(Int)= 0.01111435 Iteration 30 RMS(Cart)= 0.00012117 RMS(Int)= 0.01099816 Iteration 31 RMS(Cart)= 0.00011843 RMS(Int)= 0.01088459 Iteration 32 RMS(Cart)= 0.00011580 RMS(Int)= 0.01077356 Iteration 33 RMS(Cart)= 0.00011326 RMS(Int)= 0.01066497 Iteration 34 RMS(Cart)= 0.00011080 RMS(Int)= 0.01055874 Iteration 35 RMS(Cart)= 0.00010843 RMS(Int)= 0.01045478 Iteration 36 RMS(Cart)= 0.00010614 RMS(Int)= 0.01035302 Iteration 37 RMS(Cart)= 0.00010393 RMS(Int)= 0.01025339 Iteration 38 RMS(Cart)= 0.00010179 RMS(Int)= 0.01015581 Iteration 39 RMS(Cart)= 0.00009972 RMS(Int)= 0.01006023 Iteration 40 RMS(Cart)= 0.00009772 RMS(Int)= 0.00996656 Iteration 41 RMS(Cart)= 0.00009578 RMS(Int)= 0.00987476 Iteration 42 RMS(Cart)= 0.00009390 RMS(Int)= 0.00978477 Iteration 43 RMS(Cart)= 0.00009208 RMS(Int)= 0.00969653 Iteration 44 RMS(Cart)= 0.00009031 RMS(Int)= 0.00960998 Iteration 45 RMS(Cart)= 0.00008860 RMS(Int)= 0.00952507 Iteration 46 RMS(Cart)= 0.00008693 RMS(Int)= 0.00944177 Iteration 47 RMS(Cart)= 0.00008532 RMS(Int)= 0.00936001 Iteration 48 RMS(Cart)= 0.00008375 RMS(Int)= 0.00927975 Iteration 49 RMS(Cart)= 0.00008223 RMS(Int)= 0.00920096 Iteration 50 RMS(Cart)= 0.00008076 RMS(Int)= 0.00912358 Iteration 51 RMS(Cart)= 0.00007932 RMS(Int)= 0.00904759 Iteration 52 RMS(Cart)= 0.00007792 RMS(Int)= 0.00897293 Iteration 53 RMS(Cart)= 0.00007657 RMS(Int)= 0.00889957 Iteration 54 RMS(Cart)= 0.00007525 RMS(Int)= 0.00882749 Iteration 55 RMS(Cart)= 0.00007396 RMS(Int)= 0.00875664 Iteration 56 RMS(Cart)= 0.00007271 RMS(Int)= 0.00868698 Iteration 57 RMS(Cart)= 0.00007149 RMS(Int)= 0.00861850 Iteration 58 RMS(Cart)= 0.00007031 RMS(Int)= 0.00855116 Iteration 59 RMS(Cart)= 0.00006915 RMS(Int)= 0.00848492 Iteration 60 RMS(Cart)= 0.00006802 RMS(Int)= 0.00841977 Iteration 61 RMS(Cart)= 0.00006693 RMS(Int)= 0.00835567 Iteration 62 RMS(Cart)= 0.00006586 RMS(Int)= 0.00829259 Iteration 63 RMS(Cart)= 0.00006481 RMS(Int)= 0.00823052 Iteration 64 RMS(Cart)= 0.00006380 RMS(Int)= 0.00816942 Iteration 65 RMS(Cart)= 0.00006280 RMS(Int)= 0.00810927 Iteration 66 RMS(Cart)= 0.00006184 RMS(Int)= 0.00805006 Iteration 67 RMS(Cart)= 0.00006089 RMS(Int)= 0.00799175 Iteration 68 RMS(Cart)= 0.00005997 RMS(Int)= 0.00793432 Iteration 69 RMS(Cart)= 0.00005907 RMS(Int)= 0.00787776 Iteration 70 RMS(Cart)= 0.00005819 RMS(Int)= 0.00782205 Iteration 71 RMS(Cart)= 0.00005733 RMS(Int)= 0.00776716 Iteration 72 RMS(Cart)= 0.00005648 RMS(Int)= 0.00771308 Iteration 73 RMS(Cart)= 0.00005566 RMS(Int)= 0.00765978 Iteration 74 RMS(Cart)= 0.00005486 RMS(Int)= 0.00760726 Iteration 75 RMS(Cart)= 0.00005408 RMS(Int)= 0.00755548 Iteration 76 RMS(Cart)= 0.00005331 RMS(Int)= 0.00750445 Iteration 77 RMS(Cart)= 0.00005256 RMS(Int)= 0.00745413 Iteration 78 RMS(Cart)= 0.00005182 RMS(Int)= 0.00740452 Iteration 79 RMS(Cart)= 0.00005111 RMS(Int)= 0.00735559 Iteration 80 RMS(Cart)= 0.00005040 RMS(Int)= 0.00730734 Iteration 81 RMS(Cart)= 0.00004971 RMS(Int)= 0.00725976 Iteration 82 RMS(Cart)= 0.00004904 RMS(Int)= 0.00721281 Iteration 83 RMS(Cart)= 0.00004838 RMS(Int)= 0.00716650 Iteration 84 RMS(Cart)= 0.00004774 RMS(Int)= 0.00712081 Iteration 85 RMS(Cart)= 0.00004710 RMS(Int)= 0.00707572 Iteration 86 RMS(Cart)= 0.00004648 RMS(Int)= 0.00703123 Iteration 87 RMS(Cart)= 0.00004588 RMS(Int)= 0.00698732 Iteration 88 RMS(Cart)= 0.00004528 RMS(Int)= 0.00694399 Iteration 89 RMS(Cart)= 0.00004470 RMS(Int)= 0.00690121 Iteration 90 RMS(Cart)= 0.00004413 RMS(Int)= 0.00685897 Iteration 91 RMS(Cart)= 0.00004357 RMS(Int)= 0.00681728 Iteration 92 RMS(Cart)= 0.00004302 RMS(Int)= 0.00677611 Iteration 93 RMS(Cart)= 0.00004248 RMS(Int)= 0.00673546 Iteration 94 RMS(Cart)= 0.00004195 RMS(Int)= 0.00669531 Iteration 95 RMS(Cart)= 0.00004143 RMS(Int)= 0.00665567 Iteration 96 RMS(Cart)= 0.00004093 RMS(Int)= 0.00661650 Iteration 97 RMS(Cart)= 0.00004043 RMS(Int)= 0.00657782 Iteration 98 RMS(Cart)= 0.00003994 RMS(Int)= 0.00653961 Iteration 99 RMS(Cart)= 0.00003946 RMS(Int)= 0.00650185 Iteration100 RMS(Cart)= 0.00003899 RMS(Int)= 0.00646455 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00319092 RMS(Int)= 0.01023552 Iteration 2 RMS(Cart)= 0.00329235 RMS(Int)= 0.00695968 Iteration 3 RMS(Cart)= 0.00350787 RMS(Int)= 0.00354685 Iteration 4 RMS(Cart)= 0.00347619 RMS(Int)= 0.00080954 Iteration 5 RMS(Cart)= 0.00045170 RMS(Int)= 0.00018417 Iteration 6 RMS(Cart)= 0.00006185 RMS(Int)= 0.00017525 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57000 -0.02580 0.00000 -0.02219 -0.00661 2.56339 R2 2.03377 -0.00148 0.00000 -0.00136 -0.00041 2.03336 R3 2.03419 -0.00097 0.00000 -0.00265 -0.00079 2.03339 R4 2.68110 -0.00178 0.00000 0.02661 0.00791 2.68901 R5 2.03819 0.00036 0.00000 -0.00102 -0.00031 2.03788 R6 4.29882 0.02019 0.00000 -0.08481 -0.02544 4.27337 R7 2.04913 0.00300 0.00000 0.00002 0.00001 2.04913 R8 2.10587 0.01708 0.00000 0.00285 0.00086 2.10673 R9 2.66091 -0.02276 0.00000 0.01824 0.00555 2.66646 R10 2.03102 -0.00380 0.00000 -0.00183 -0.00055 2.03047 R11 2.03619 -0.00199 0.00000 -0.00065 -0.00020 2.03600 R12 2.57803 -0.02038 0.00000 -0.02400 -0.00724 2.57079 R13 2.02526 -0.00330 0.00000 -0.00095 -0.00028 2.02497 R14 2.03276 -0.00171 0.00000 -0.00168 -0.00050 2.03226 R15 2.03066 -0.00202 0.00000 -0.00124 -0.00037 2.03029 R16 5.17785 0.02720 0.00000 0.19458 0.05837 5.23622 A1 2.08225 -0.00055 0.00000 0.01375 0.00406 2.08631 A2 2.12197 0.00058 0.00000 -0.00320 -0.00100 2.12096 A3 2.02838 0.00245 0.00000 0.00946 0.00276 2.03114 A4 2.15517 0.00270 0.00000 -0.00867 -0.00281 2.15236 A5 2.03333 -0.00740 0.00000 0.00255 0.00087 2.03420 A6 2.09064 0.00415 0.00000 0.00668 0.00210 2.09273 A7 1.59335 0.00479 0.00000 0.01785 0.00525 1.59859 A8 3.10922 0.03567 0.00000 0.09113 0.02734 3.13656 A9 1.85922 -0.01692 0.00000 -0.00998 -0.00302 1.85620 A10 1.58062 -0.04046 0.00000 -0.10899 -0.03259 1.54803 A11 2.82978 0.01265 0.00000 -0.00547 -0.00167 2.82811 A12 1.25001 0.05258 0.00000 0.10117 0.03036 1.28037 A13 1.58034 0.01230 0.00000 0.06546 0.01975 1.60010 A14 1.80596 -0.00678 0.00000 -0.04906 -0.01475 1.79121 A15 1.85097 -0.01387 0.00000 -0.00446 -0.00142 1.84955 A16 2.08394 0.00196 0.00000 0.00225 0.00064 2.08458 A17 2.04560 -0.00185 0.00000 -0.01230 -0.00364 2.04196 A18 1.99993 0.00459 0.00000 0.00352 0.00102 2.00095 A19 2.18328 -0.00465 0.00000 -0.01348 -0.00382 2.17946 A20 2.03845 0.00229 0.00000 0.00185 0.00044 2.03890 A21 2.05613 0.00150 0.00000 0.00953 0.00273 2.05886 A22 2.10398 0.00061 0.00000 0.00551 0.00157 2.10555 A23 2.10190 -0.00146 0.00000 0.01079 0.00318 2.10508 A24 2.02320 0.00310 0.00000 0.00666 0.00192 2.02512 A25 1.37138 0.00134 0.00000 -0.00398 -0.00109 1.37028 A26 1.87867 -0.00821 0.00000 -0.02550 -0.00776 1.87091 A27 1.76372 -0.00067 0.00000 -0.02906 -0.00869 1.75503 A28 1.46019 0.01079 0.00000 -0.02095 -0.00634 1.45385 A29 1.79669 -0.01597 0.00000 -0.03596 -0.01071 1.78598 A30 1.76801 -0.00156 0.00000 -0.00794 -0.00241 1.76560 D1 0.12325 0.00343 0.00000 -0.01175 -0.00348 0.11977 D2 -3.11537 -0.00291 0.00000 -0.00462 -0.00136 -3.11673 D3 2.91578 0.01218 0.00000 0.05687 0.01710 2.93288 D4 -0.32284 0.00585 0.00000 0.06400 0.01922 -0.30362 D5 1.80256 -0.00864 0.00000 -0.02237 -0.00660 1.79596 D6 -1.33665 -0.00524 0.00000 0.12546 0.03764 -1.29902 D7 -1.36222 -0.00101 0.00000 0.01064 0.00319 -1.35902 D8 -1.23898 -0.00150 0.00000 -0.02946 -0.00871 -1.24769 D9 1.90500 0.00190 0.00000 0.11837 0.03553 1.94052 D10 1.87943 0.00613 0.00000 0.00355 0.00108 1.88052 D11 0.00241 0.00477 0.00000 0.01745 0.00484 0.00725 D12 2.10505 0.00926 0.00000 0.03090 0.00870 2.11375 D13 -2.06731 0.00495 0.00000 0.00937 0.00227 -2.06504 D14 -3.13926 0.00474 0.00000 0.01288 0.00469 -3.13457 D15 -1.03662 0.00924 0.00000 0.02633 0.00854 -1.02808 D16 1.07421 0.00493 0.00000 0.00480 0.00211 1.07632 D17 -3.06669 -0.01591 0.00000 -0.08697 -0.02598 -3.09267 D18 -0.96405 -0.01142 0.00000 -0.07352 -0.02212 -0.98617 D19 1.14678 -0.01572 0.00000 -0.09505 -0.02855 1.11823 D20 -1.69175 0.01791 0.00000 0.00780 0.00239 -1.68935 D21 1.33628 0.00888 0.00000 -0.01379 -0.00406 1.33221 D22 2.74430 0.01822 0.00000 0.02582 0.00773 2.75204 D23 -0.51086 0.00918 0.00000 0.00424 0.00128 -0.50958 D24 0.20039 0.00849 0.00000 0.03616 0.01087 0.21126 D25 -3.05477 -0.00055 0.00000 0.01457 0.00442 -3.05036 D26 -0.14503 -0.00515 0.00000 -0.01500 -0.00445 -0.14947 D27 -2.92507 -0.01300 0.00000 -0.09033 -0.02709 -2.95217 D28 3.11118 0.00393 0.00000 0.00726 0.00222 3.11340 D29 0.33113 -0.00392 0.00000 -0.06808 -0.02043 0.31070 D30 -1.69104 0.01211 0.00000 0.02059 0.00632 -1.68472 D31 1.35352 0.00578 0.00000 0.02772 0.00844 1.36196 D32 0.02141 -0.00173 0.00000 0.00886 0.00263 0.02404 D33 2.11489 0.00099 0.00000 0.01015 0.00304 2.11793 D34 -2.07008 -0.00206 0.00000 0.00125 0.00038 -2.06970 D35 -2.02705 -0.00201 0.00000 -0.00619 -0.00187 -2.02893 D36 0.06643 0.00072 0.00000 -0.00490 -0.00146 0.06497 D37 2.16465 -0.00234 0.00000 -0.01380 -0.00412 2.16052 D38 2.12146 -0.00091 0.00000 0.00863 0.00255 2.12402 D39 -2.06824 0.00182 0.00000 0.00992 0.00297 -2.06527 D40 0.02998 -0.00124 0.00000 0.00101 0.00030 0.03028 D41 1.62318 -0.01744 0.00000 -0.06887 -0.02057 1.60261 D42 -1.40380 -0.00836 0.00000 -0.04662 -0.01390 -1.41770 Item Value Threshold Converged? Maximum Force 0.052581 0.000450 NO RMS Force 0.012229 0.000300 NO Maximum Displacement 0.052398 0.001800 NO RMS Displacement 0.013979 0.001200 NO Predicted change in Energy=-8.722398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973178 0.826335 2.807276 2 6 0 -0.368716 1.251283 1.669690 3 6 0 0.551625 0.457167 0.929978 4 6 0 -1.016734 -0.022994 -0.626781 5 6 0 -1.982356 0.755554 0.045859 6 6 0 -2.912522 0.265659 0.909276 7 1 0 -0.677955 -0.110420 3.246742 8 1 0 -1.512070 1.504884 3.445241 9 1 0 -3.047696 -0.794895 1.025440 10 1 0 -3.722102 0.884288 1.250126 11 1 0 -0.684923 2.207440 1.284044 12 1 0 -1.901941 1.819268 -0.055670 13 1 0 1.256764 -0.147106 0.370103 14 1 0 1.519920 0.504154 1.480479 15 1 0 -0.572817 0.351519 -1.530763 16 1 0 -1.144716 -1.092398 -0.598643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356487 0.000000 3 C 2.446540 1.422963 0.000000 4 C 3.537797 2.705086 2.261372 0.000000 5 C 2.940897 2.342308 2.700327 1.411031 0.000000 6 C 2.770888 2.832072 3.469499 2.456992 1.360403 7 H 1.076010 2.106409 2.683546 3.889293 3.563289 8 H 1.076026 2.127005 3.418054 4.377343 3.512615 9 H 3.179143 3.432031 3.812071 2.729556 2.120948 10 H 3.159851 3.399399 4.306933 3.415400 2.119799 11 H 2.076241 1.078400 2.172067 2.955705 2.307468 12 H 3.169381 2.377026 2.974359 2.122190 1.071570 13 H 3.443841 2.507310 1.084355 2.485553 3.378140 14 H 2.842487 2.039841 1.114833 3.339617 3.793056 15 H 4.382274 3.330785 2.707541 1.074479 2.153087 16 H 3.912959 3.352663 2.759603 1.077402 2.128838 6 7 8 9 10 6 C 0.000000 7 H 3.255530 0.000000 8 H 3.150883 1.828758 0.000000 9 H 1.075426 3.319392 3.674584 0.000000 10 H 1.074383 3.773957 3.176147 1.823448 0.000000 11 H 2.978786 3.037220 2.418373 3.829307 3.313056 12 H 2.089520 4.015938 3.536554 3.052114 2.427401 13 H 4.224220 3.466921 4.455557 4.401985 5.160167 14 H 4.475455 2.885835 3.748962 4.770503 5.260832 15 H 3.381624 4.800937 5.193560 3.738110 4.234995 16 H 2.691334 3.996140 4.820147 2.519422 3.737399 11 12 13 14 15 11 H 0.000000 12 H 1.851120 0.000000 13 H 3.185801 3.745041 0.000000 14 H 2.793046 3.974722 1.313897 0.000000 15 H 3.373448 2.469162 2.685011 3.670207 0.000000 16 H 3.826860 3.057125 2.756656 3.737915 1.811301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418317 -1.189737 -0.230133 2 6 0 1.131719 -0.058702 0.461734 3 6 0 1.099622 1.233980 -0.132205 4 6 0 -1.161458 1.230380 -0.168420 5 6 0 -1.210325 -0.047235 0.428506 6 6 0 -1.352358 -1.217829 -0.249897 7 1 0 1.743014 -1.117674 -1.253450 8 1 0 1.621308 -2.119827 0.271421 9 1 0 -1.574505 -1.218002 -1.302129 10 1 0 -1.554809 -2.133206 0.274886 11 1 0 0.833645 -0.185322 1.490358 12 1 0 -1.015338 -0.096912 1.481016 13 1 0 1.080614 2.219085 -0.585013 14 1 0 2.161567 1.553815 -0.245480 15 1 0 -1.407171 2.096807 0.417612 16 1 0 -1.441430 1.296094 -1.206733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4590387 3.3980571 2.2085845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1572500880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.331192192 A.U. after 16 cycles Convg = 0.3555D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034382338 0.011718172 0.003167480 2 6 0.015463856 0.023188739 0.007280031 3 6 0.043316076 -0.003125130 0.021439603 4 6 -0.033090822 -0.021125625 0.013798475 5 6 -0.024998399 -0.015275796 -0.023734090 6 6 0.003147697 -0.000509044 -0.026267429 7 1 -0.003401484 -0.000718069 -0.002585957 8 1 -0.008328023 -0.001776763 -0.006692730 9 1 0.004711635 0.001544532 0.005688860 10 1 0.007029860 0.001638858 0.007757079 11 1 -0.003403353 0.001598097 0.004196556 12 1 -0.008631288 -0.002869528 -0.009779496 13 1 -0.023620102 0.036961562 -0.075644037 14 1 -0.018855502 -0.037280615 0.067341638 15 1 0.013971535 0.004462993 0.013035503 16 1 0.002305977 0.001567617 0.000998515 ------------------------------------------------------------------- Cartesian Forces: Max 0.075644037 RMS 0.021982028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050588031 RMS 0.011744219 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10514 -0.02376 0.00737 0.01928 0.02136 Eigenvalues --- 0.02324 0.03354 0.03481 0.04051 0.04758 Eigenvalues --- 0.05240 0.05440 0.06009 0.06841 0.07134 Eigenvalues --- 0.07681 0.07894 0.08153 0.08790 0.09804 Eigenvalues --- 0.11690 0.12651 0.15337 0.15918 0.16127 Eigenvalues --- 0.16811 0.19261 0.27005 0.36029 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36059 0.36104 Eigenvalues --- 0.36146 0.36374 0.36984 0.38768 0.41032 Eigenvalues --- 0.44549 0.475521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 D6 D17 D9 D19 1 0.40953 -0.35995 -0.33950 -0.33701 -0.29977 D18 R16 A28 D20 D22 1 -0.29592 -0.19732 0.15700 0.13396 0.13011 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00732 0.03306 0.02152 -0.10514 2 R2 0.00178 0.00053 -0.05200 -0.02376 3 R3 0.00231 0.00158 -0.00155 0.00737 4 R4 -0.02946 -0.06819 -0.00419 0.01928 5 R5 0.00023 -0.03348 -0.01055 0.02136 6 R6 0.36187 0.40953 0.00249 0.02324 7 R7 -0.00183 -0.00170 0.03054 0.03354 8 R8 0.00294 0.01074 0.00776 0.03481 9 R9 -0.06024 -0.07462 0.00750 0.04051 10 R10 -0.00364 0.00004 0.02215 0.04758 11 R11 -0.00273 -0.00057 0.02222 0.05240 12 R12 0.06203 0.08261 -0.00320 0.05440 13 R13 -0.00085 -0.02340 -0.01124 0.06009 14 R14 0.00169 -0.00019 -0.01209 0.06841 15 R15 0.00205 0.00217 -0.00001 0.07134 16 R16 -0.32199 -0.19732 0.01068 0.07681 17 A1 -0.00706 -0.00785 0.00221 0.07894 18 A2 -0.00542 -0.00470 0.00461 0.08153 19 A3 -0.01368 -0.01105 0.00486 0.08790 20 A4 0.03345 0.09623 -0.00169 0.09804 21 A5 -0.03253 -0.06027 0.00083 0.11690 22 A6 -0.00156 -0.03751 0.05494 0.12651 23 A7 -0.05406 0.00882 -0.01479 0.15337 24 A8 0.08628 -0.06125 0.00131 0.15918 25 A9 0.04148 -0.02837 -0.01061 0.16127 26 A10 -0.03205 0.05243 0.00542 0.16811 27 A11 0.01801 0.02492 -0.02739 0.19261 28 A12 0.04451 -0.03291 0.01028 0.27005 29 A13 -0.08665 -0.05796 -0.00096 0.36029 30 A14 -0.03785 0.02428 -0.00002 0.36030 31 A15 -0.00572 -0.06005 -0.00019 0.36030 32 A16 0.06655 0.05357 -0.00388 0.36055 33 A17 -0.00271 -0.00798 -0.00034 0.36058 34 A18 0.01332 0.00946 0.00053 0.36059 35 A19 -0.04851 0.03354 -0.00685 0.36104 36 A20 0.03095 -0.02707 0.01472 0.36146 37 A21 0.01645 -0.00812 -0.00480 0.36374 38 A22 -0.01343 -0.02406 -0.00050 0.36984 39 A23 -0.02225 -0.02008 -0.02031 0.38768 40 A24 -0.00220 0.00039 0.00147 0.41032 41 A25 0.01200 0.03478 -0.03458 0.44549 42 A26 0.04974 0.00295 -0.01413 0.47552 43 A27 0.01988 0.03556 0.000001000.00000 44 A28 0.11127 0.15700 0.000001000.00000 45 A29 -0.01395 -0.04996 0.000001000.00000 46 A30 0.01531 0.02262 0.000001000.00000 47 D1 -0.00514 0.01940 0.000001000.00000 48 D2 -0.01326 -0.00202 0.000001000.00000 49 D3 -0.10081 -0.06664 0.000001000.00000 50 D4 -0.10893 -0.08806 0.000001000.00000 51 D5 -0.00730 -0.05174 0.000001000.00000 52 D6 -0.35093 -0.35995 0.000001000.00000 53 D7 0.12323 0.07791 0.000001000.00000 54 D8 0.00259 -0.02880 0.000001000.00000 55 D9 -0.34104 -0.33701 0.000001000.00000 56 D10 0.13313 0.10085 0.000001000.00000 57 D11 0.08447 0.06070 0.000001000.00000 58 D12 0.12316 0.10427 0.000001000.00000 59 D13 0.11810 0.10042 0.000001000.00000 60 D14 0.09021 0.05940 0.000001000.00000 61 D15 0.12891 0.10297 0.000001000.00000 62 D16 0.12385 0.09912 0.000001000.00000 63 D17 -0.32022 -0.33950 0.000001000.00000 64 D18 -0.28153 -0.29592 0.000001000.00000 65 D19 -0.28659 -0.29977 0.000001000.00000 66 D20 0.04491 0.13396 0.000001000.00000 67 D21 0.03536 0.11655 0.000001000.00000 68 D22 0.12795 0.13011 0.000001000.00000 69 D23 0.11840 0.11270 0.000001000.00000 70 D24 -0.00970 0.03202 0.000001000.00000 71 D25 -0.01926 0.01460 0.000001000.00000 72 D26 -0.02954 -0.07903 0.000001000.00000 73 D27 0.10193 0.07224 0.000001000.00000 74 D28 -0.02073 -0.06029 0.000001000.00000 75 D29 0.11074 0.09098 0.000001000.00000 76 D30 -0.06936 -0.00316 0.000001000.00000 77 D31 -0.07749 -0.02457 0.000001000.00000 78 D32 -0.00552 -0.00082 0.000001000.00000 79 D33 0.00140 0.00401 0.000001000.00000 80 D34 -0.00030 -0.00498 0.000001000.00000 81 D35 0.00233 -0.00084 0.000001000.00000 82 D36 0.00925 0.00399 0.000001000.00000 83 D37 0.00754 -0.00500 0.000001000.00000 84 D38 -0.01242 -0.00676 0.000001000.00000 85 D39 -0.00550 -0.00193 0.000001000.00000 86 D40 -0.00721 -0.01092 0.000001000.00000 87 D41 0.01900 -0.04568 0.000001000.00000 88 D42 0.02781 -0.02694 0.000001000.00000 RFO step: Lambda0=4.233530654D-03 Lambda=-8.62298516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.00459180 RMS(Int)= 0.45875188 Iteration 2 RMS(Cart)= 0.03231504 RMS(Int)= 0.44308123 Iteration 3 RMS(Cart)= 0.00100916 RMS(Int)= 0.41299084 Iteration 4 RMS(Cart)= 0.00076692 RMS(Int)= 0.38365529 Iteration 5 RMS(Cart)= 0.00081635 RMS(Int)= 0.35827319 Iteration 6 RMS(Cart)= 0.00056267 RMS(Int)= 0.34436953 Iteration 7 RMS(Cart)= 0.00021587 RMS(Int)= 0.34006903 Iteration 8 RMS(Cart)= 0.00015342 RMS(Int)= 0.33709510 Iteration 9 RMS(Cart)= 0.00013501 RMS(Int)= 0.33448354 Iteration 10 RMS(Cart)= 0.00012663 RMS(Int)= 0.33202402 Iteration 11 RMS(Cart)= 0.00012207 RMS(Int)= 0.32963620 Iteration 12 RMS(Cart)= 0.00011939 RMS(Int)= 0.32727707 Iteration 13 RMS(Cart)= 0.00011784 RMS(Int)= 0.32491555 Iteration 14 RMS(Cart)= 0.00011709 RMS(Int)= 0.32252071 Iteration 15 RMS(Cart)= 0.00011699 RMS(Int)= 0.32005055 Iteration 16 RMS(Cart)= 0.00011756 RMS(Int)= 0.31742856 Iteration 17 RMS(Cart)= 0.00011889 RMS(Int)= 0.31446191 Iteration 18 RMS(Cart)= 0.00012176 RMS(Int)= 0.31025165 Iteration 19 RMS(Cart)= 0.00012937 RMS(Int)= 0.15801367 New curvilinear step failed, DQL= 4.44D+00 SP=-8.84D-01. Iteration 1 RMS(Cart)= 0.00413262 RMS(Int)= 0.45993241 Iteration 2 RMS(Cart)= 0.02909277 RMS(Int)= 0.44532517 Iteration 3 RMS(Cart)= 0.00085858 RMS(Int)= 0.41522100 Iteration 4 RMS(Cart)= 0.00068578 RMS(Int)= 0.38582785 Iteration 5 RMS(Cart)= 0.00073316 RMS(Int)= 0.36028250 Iteration 6 RMS(Cart)= 0.00051228 RMS(Int)= 0.34606633 Iteration 7 RMS(Cart)= 0.00019639 RMS(Int)= 0.34169079 Iteration 8 RMS(Cart)= 0.00013820 RMS(Int)= 0.33869977 Iteration 9 RMS(Cart)= 0.00012134 RMS(Int)= 0.33607994 Iteration 10 RMS(Cart)= 0.00011371 RMS(Int)= 0.33361511 Iteration 11 RMS(Cart)= 0.00010956 RMS(Int)= 0.33122345 Iteration 12 RMS(Cart)= 0.00010712 RMS(Int)= 0.32886144 Iteration 13 RMS(Cart)= 0.00010571 RMS(Int)= 0.32649781 Iteration 14 RMS(Cart)= 0.00010502 RMS(Int)= 0.32410170 Iteration 15 RMS(Cart)= 0.00010492 RMS(Int)= 0.32163142 Iteration 16 RMS(Cart)= 0.00010542 RMS(Int)= 0.31901150 Iteration 17 RMS(Cart)= 0.00010658 RMS(Int)= 0.31605336 Iteration 18 RMS(Cart)= 0.00010912 RMS(Int)= 0.31189445 Iteration 19 RMS(Cart)= 0.00011584 RMS(Int)= 0.15493985 New curvilinear step failed, DQL= 4.44D+00 SP=-9.03D-01. Iteration 1 RMS(Cart)= 0.00367344 RMS(Int)= 0.46110866 Iteration 2 RMS(Cart)= 0.02587115 RMS(Int)= 0.44777768 Iteration 3 RMS(Cart)= 0.00072234 RMS(Int)= 0.41766142 Iteration 4 RMS(Cart)= 0.00060427 RMS(Int)= 0.38820411 Iteration 5 RMS(Cart)= 0.00064965 RMS(Int)= 0.36245610 Iteration 6 RMS(Cart)= 0.00046213 RMS(Int)= 0.34783709 Iteration 7 RMS(Cart)= 0.00017713 RMS(Int)= 0.34336155 Iteration 8 RMS(Cart)= 0.00012302 RMS(Int)= 0.34034782 Iteration 9 RMS(Cart)= 0.00010765 RMS(Int)= 0.33771780 Iteration 10 RMS(Cart)= 0.00010075 RMS(Int)= 0.33524697 Iteration 11 RMS(Cart)= 0.00009701 RMS(Int)= 0.33285130 Iteration 12 RMS(Cart)= 0.00009482 RMS(Int)= 0.33048653 Iteration 13 RMS(Cart)= 0.00009355 RMS(Int)= 0.32812119 Iteration 14 RMS(Cart)= 0.00009292 RMS(Int)= 0.32572449 Iteration 15 RMS(Cart)= 0.00009281 RMS(Int)= 0.32325524 Iteration 16 RMS(Cart)= 0.00009322 RMS(Int)= 0.32063957 Iteration 17 RMS(Cart)= 0.00009424 RMS(Int)= 0.31769476 Iteration 18 RMS(Cart)= 0.00009643 RMS(Int)= 0.31360848 Iteration 19 RMS(Cart)= 0.00010231 RMS(Int)= 0.15088115 New curvilinear step failed, DQL= 4.44D+00 SP=-9.21D-01. Iteration 1 RMS(Cart)= 0.00321426 RMS(Int)= 0.46224873 Iteration 2 RMS(Cart)= 0.02265038 RMS(Int)= 0.45051178 Iteration 3 RMS(Cart)= 0.00059815 RMS(Int)= 0.42038534 Iteration 4 RMS(Cart)= 0.00052248 RMS(Int)= 0.39085395 Iteration 5 RMS(Cart)= 0.00056620 RMS(Int)= 0.36485439 Iteration 6 RMS(Cart)= 0.00041199 RMS(Int)= 0.34969290 Iteration 7 RMS(Cart)= 0.00015820 RMS(Int)= 0.34507718 Iteration 8 RMS(Cart)= 0.00010787 RMS(Int)= 0.34203500 Iteration 9 RMS(Cart)= 0.00009396 RMS(Int)= 0.33939289 Iteration 10 RMS(Cart)= 0.00008780 RMS(Int)= 0.33691530 Iteration 11 RMS(Cart)= 0.00008447 RMS(Int)= 0.33451539 Iteration 12 RMS(Cart)= 0.00008252 RMS(Int)= 0.33214797 Iteration 13 RMS(Cart)= 0.00008138 RMS(Int)= 0.32978127 Iteration 14 RMS(Cart)= 0.00008080 RMS(Int)= 0.32738464 Iteration 15 RMS(Cart)= 0.00008069 RMS(Int)= 0.32491756 Iteration 16 RMS(Cart)= 0.00008102 RMS(Int)= 0.32230816 Iteration 17 RMS(Cart)= 0.00008189 RMS(Int)= 0.31938131 Iteration 18 RMS(Cart)= 0.00008373 RMS(Int)= 0.31538559 Iteration 19 RMS(Cart)= 0.00008845 RMS(Int)= 0.14426857 New curvilinear step failed, DQL= 4.44D+00 SP=-9.36D-01. Iteration 1 RMS(Cart)= 0.00275508 RMS(Int)= 0.46326434 Iteration 2 RMS(Cart)= 0.01943075 RMS(Int)= 0.45361871 Iteration 3 RMS(Cart)= 0.00048546 RMS(Int)= 0.42348413 Iteration 4 RMS(Cart)= 0.00044031 RMS(Int)= 0.39386535 Iteration 5 RMS(Cart)= 0.00048233 RMS(Int)= 0.36755622 Iteration 6 RMS(Cart)= 0.00036127 RMS(Int)= 0.35169467 Iteration 7 RMS(Cart)= 0.00013879 RMS(Int)= 0.34691306 Iteration 8 RMS(Cart)= 0.00009283 RMS(Int)= 0.34382166 Iteration 9 RMS(Cart)= 0.00008024 RMS(Int)= 0.34116050 Iteration 10 RMS(Cart)= 0.00007476 RMS(Int)= 0.33867320 Iteration 11 RMS(Cart)= 0.00007183 RMS(Int)= 0.33626783 Iteration 12 RMS(Cart)= 0.00007012 RMS(Int)= 0.33389751 Iteration 13 RMS(Cart)= 0.00006912 RMS(Int)= 0.33152998 Iteration 14 RMS(Cart)= 0.00006860 RMS(Int)= 0.32913477 Iteration 15 RMS(Cart)= 0.00006848 RMS(Int)= 0.32667241 Iteration 16 RMS(Cart)= 0.00006875 RMS(Int)= 0.32407421 Iteration 17 RMS(Cart)= 0.00006944 RMS(Int)= 0.32117666 Iteration 18 RMS(Cart)= 0.00007094 RMS(Int)= 0.31731587 Iteration 19 RMS(Cart)= 0.00007465 RMS(Int)= 0.11769651 New curvilinear step failed, DQL= 4.44D+00 SP=-9.45D-01. Iteration 1 RMS(Cart)= 0.00229590 RMS(Int)= 0.46378435 Iteration 2 RMS(Cart)= 0.01621309 RMS(Int)= 0.45706216 Iteration 3 RMS(Cart)= 0.00038306 RMS(Int)= 0.42692165 Iteration 4 RMS(Cart)= 0.00035939 RMS(Int)= 0.39721265 Iteration 5 RMS(Cart)= 0.00039675 RMS(Int)= 0.37054758 Iteration 6 RMS(Cart)= 0.00030809 RMS(Int)= 0.35382085 Iteration 7 RMS(Cart)= 0.00012090 RMS(Int)= 0.34870357 Iteration 8 RMS(Cart)= 0.00007737 RMS(Int)= 0.34556791 Iteration 9 RMS(Cart)= 0.00006640 RMS(Int)= 0.34289124 Iteration 10 RMS(Cart)= 0.00006172 RMS(Int)= 0.34039614 Iteration 11 RMS(Cart)= 0.00005923 RMS(Int)= 0.33798625 Iteration 12 RMS(Cart)= 0.00005778 RMS(Int)= 0.33561344 Iteration 13 RMS(Cart)= 0.00005693 RMS(Int)= 0.33324507 Iteration 14 RMS(Cart)= 0.00005649 RMS(Int)= 0.33085079 Iteration 15 RMS(Cart)= 0.00005638 RMS(Int)= 0.32839189 Iteration 16 RMS(Cart)= 0.00005660 RMS(Int)= 0.32580184 Iteration 17 RMS(Cart)= 0.00005736 RMS(Int)= 0.32292280 Iteration 18 RMS(Cart)= 0.00005844 RMS(Int)= 0.31914340 Iteration 19 RMS(Cart)= 0.00006115 RMS(Int)= 0.12469471 New curvilinear step failed, DQL= 4.44D+00 SP=-3.70D-03. Iteration 1 RMS(Cart)= 0.00183672 RMS(Int)= 0.45738269 Iteration 2 RMS(Cart)= 0.01300469 RMS(Int)= 0.45512512 Iteration 3 RMS(Cart)= 0.00028760 RMS(Int)= 0.42498116 Iteration 4 RMS(Cart)= 0.00028754 RMS(Int)= 0.39544040 Iteration 5 RMS(Cart)= 0.00030993 RMS(Int)= 0.36949269 Iteration 6 RMS(Cart)= 0.00022380 RMS(Int)= 0.35446965 Iteration 7 RMS(Cart)= 0.00008613 RMS(Int)= 0.34987199 Iteration 8 RMS(Cart)= 0.00005898 RMS(Int)= 0.34682770 Iteration 9 RMS(Cart)= 0.00005143 RMS(Int)= 0.34418144 Iteration 10 RMS(Cart)= 0.00004807 RMS(Int)= 0.34169938 Iteration 11 RMS(Cart)= 0.00004625 RMS(Int)= 0.33929501 Iteration 12 RMS(Cart)= 0.00004518 RMS(Int)= 0.33692319 Iteration 13 RMS(Cart)= 0.00004456 RMS(Int)= 0.33455211 Iteration 14 RMS(Cart)= 0.00004425 RMS(Int)= 0.33215100 Iteration 15 RMS(Cart)= 0.00004419 RMS(Int)= 0.32967906 Iteration 16 RMS(Cart)= 0.00004438 RMS(Int)= 0.32706364 Iteration 17 RMS(Cart)= 0.00004493 RMS(Int)= 0.32412507 Iteration 18 RMS(Cart)= 0.00004608 RMS(Int)= 0.32007488 Iteration 19 RMS(Cart)= 0.00004853 RMS(Int)= 0.14112425 New curvilinear step failed, DQL= 4.44D+00 SP=-9.80D-01. Iteration 1 RMS(Cart)= 0.00137754 RMS(Int)= 0.01069663 Iteration 2 RMS(Cart)= 0.00005828 RMS(Int)= 0.01064585 Iteration 3 RMS(Cart)= 0.00005764 RMS(Int)= 0.01059552 Iteration 4 RMS(Cart)= 0.00005700 RMS(Int)= 0.01054558 Iteration 5 RMS(Cart)= 0.00005634 RMS(Int)= 0.01049588 Iteration 6 RMS(Cart)= 0.00005565 RMS(Int)= 0.01044590 Iteration 7 RMS(Cart)= 0.00005485 RMS(Int)= 0.01038194 Iteration 8 RMS(Cart)= 0.00005204 RMS(Int)= 0.47183431 Iteration 9 RMS(Cart)= 0.00943525 RMS(Int)= 0.47043092 Iteration 10 RMS(Cart)= 0.00020281 RMS(Int)= 0.44041165 Iteration 11 RMS(Cart)= 0.00019421 RMS(Int)= 0.41037391 Iteration 12 RMS(Cart)= 0.00022154 RMS(Int)= 0.38214489 Iteration 13 RMS(Cart)= 0.00020308 RMS(Int)= 0.36102902 Iteration 14 RMS(Cart)= 0.00009732 RMS(Int)= 0.35328383 Iteration 15 RMS(Cart)= 0.00004820 RMS(Int)= 0.34982251 Iteration 16 RMS(Cart)= 0.00003916 RMS(Int)= 0.34703511 Iteration 17 RMS(Cart)= 0.00003570 RMS(Int)= 0.34448910 Iteration 18 RMS(Cart)= 0.00003395 RMS(Int)= 0.34205347 Iteration 19 RMS(Cart)= 0.00003299 RMS(Int)= 0.33966967 Iteration 20 RMS(Cart)= 0.00003245 RMS(Int)= 0.33730097 Iteration 21 RMS(Cart)= 0.00003210 RMS(Int)= 0.33491724 Iteration 22 RMS(Cart)= 0.00003198 RMS(Int)= 0.33248400 Iteration 23 RMS(Cart)= 0.00003204 RMS(Int)= 0.32994760 Iteration 24 RMS(Cart)= 0.00003233 RMS(Int)= 0.32719518 Iteration 25 RMS(Cart)= 0.00003277 RMS(Int)= 0.32388071 Iteration 26 RMS(Cart)= 0.00002710 RMS(Int)= 0.31923980 Iteration 27 RMS(Cart)= 0.00003604 RMS(Int)= 0.15230679 New curvilinear step failed, DQL= 4.44D+00 SP=-2.26D-03. Iteration 1 RMS(Cart)= 0.00091836 RMS(Int)= 0.00737437 Iteration 2 RMS(Cart)= 0.00004199 RMS(Int)= 0.00733667 Iteration 3 RMS(Cart)= 0.00004154 RMS(Int)= 0.00729937 Iteration 4 RMS(Cart)= 0.00004109 RMS(Int)= 0.00726245 Iteration 5 RMS(Cart)= 0.00004066 RMS(Int)= 0.00722591 Iteration 6 RMS(Cart)= 0.00004023 RMS(Int)= 0.00718974 Iteration 7 RMS(Cart)= 0.00003981 RMS(Int)= 0.00715394 Iteration 8 RMS(Cart)= 0.00003939 RMS(Int)= 0.00711850 Iteration 9 RMS(Cart)= 0.00003898 RMS(Int)= 0.00708341 Iteration 10 RMS(Cart)= 0.00003857 RMS(Int)= 0.00704866 Iteration 11 RMS(Cart)= 0.00003817 RMS(Int)= 0.00701425 Iteration 12 RMS(Cart)= 0.00003777 RMS(Int)= 0.00698017 Iteration 13 RMS(Cart)= 0.00003738 RMS(Int)= 0.00694640 Iteration 14 RMS(Cart)= 0.00003700 RMS(Int)= 0.00691293 Iteration 15 RMS(Cart)= 0.00003661 RMS(Int)= 0.00687975 Iteration 16 RMS(Cart)= 0.00003623 RMS(Int)= 0.00684685 Iteration 17 RMS(Cart)= 0.00003585 RMS(Int)= 0.00681418 Iteration 18 RMS(Cart)= 0.00003548 RMS(Int)= 0.00678171 Iteration 19 RMS(Cart)= 0.00003510 RMS(Int)= 0.00674934 Iteration 20 RMS(Cart)= 0.00003471 RMS(Int)= 0.00671690 Iteration 21 RMS(Cart)= 0.00003431 RMS(Int)= 0.00668374 Iteration 22 RMS(Cart)= 0.00003386 RMS(Int)= 0.00664349 Iteration 23 RMS(Cart)= 0.00003303 RMS(Int)= 0.47161650 Iteration 24 RMS(Cart)= 0.00584692 RMS(Int)= 0.47063140 Iteration 25 RMS(Cart)= 0.00012136 RMS(Int)= 0.44059531 Iteration 26 RMS(Cart)= 0.00012059 RMS(Int)= 0.41057740 Iteration 27 RMS(Cart)= 0.00013866 RMS(Int)= 0.38254663 Iteration 28 RMS(Cart)= 0.00012396 RMS(Int)= 0.36199657 Iteration 29 RMS(Cart)= 0.00005482 RMS(Int)= 0.35557454 Iteration 30 RMS(Cart)= 0.00003095 RMS(Int)= 0.35191496 Iteration 31 RMS(Cart)= 0.00002439 RMS(Int)= 0.34906896 Iteration 32 RMS(Cart)= 0.00002204 RMS(Int)= 0.34649850 Iteration 33 RMS(Cart)= 0.00002090 RMS(Int)= 0.34405183 Iteration 34 RMS(Cart)= 0.00002028 RMS(Int)= 0.34166322 Iteration 35 RMS(Cart)= 0.00001990 RMS(Int)= 0.33929362 Iteration 36 RMS(Cart)= 0.00001970 RMS(Int)= 0.33691287 Iteration 37 RMS(Cart)= 0.00001962 RMS(Int)= 0.33448742 Iteration 38 RMS(Cart)= 0.00001966 RMS(Int)= 0.33196704 Iteration 39 RMS(Cart)= 0.00001990 RMS(Int)= 0.32924646 Iteration 40 RMS(Cart)= 0.00002010 RMS(Int)= 0.32603726 Iteration 41 RMS(Cart)= 0.00001866 RMS(Int)= 0.32117324 Iteration 42 RMS(Cart)= 0.00001778 RMS(Int)= 0.31823084 Iteration 43 RMS(Cart)= 0.00000307 RMS(Int)= 0.31514812 Iteration 44 RMS(Cart)= 0.00014198 RMS(Int)= 0.31148989 New curvilinear step failed, DQL= 4.04D+00 SP=-9.98D-01. Iteration 1 RMS(Cart)= 0.00045918 RMS(Int)= 0.00373051 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00372013 Iteration 3 RMS(Cart)= 0.00001143 RMS(Int)= 0.00370980 Iteration 4 RMS(Cart)= 0.00001136 RMS(Int)= 0.00369953 Iteration 5 RMS(Cart)= 0.00001130 RMS(Int)= 0.00368932 Iteration 6 RMS(Cart)= 0.00001123 RMS(Int)= 0.00367916 Iteration 7 RMS(Cart)= 0.00001117 RMS(Int)= 0.00366907 Iteration 8 RMS(Cart)= 0.00001111 RMS(Int)= 0.00365903 Iteration 9 RMS(Cart)= 0.00001105 RMS(Int)= 0.00364904 Iteration 10 RMS(Cart)= 0.00001099 RMS(Int)= 0.00363911 Iteration 11 RMS(Cart)= 0.00001093 RMS(Int)= 0.00362923 Iteration 12 RMS(Cart)= 0.00001087 RMS(Int)= 0.00361941 Iteration 13 RMS(Cart)= 0.00001081 RMS(Int)= 0.00360965 Iteration 14 RMS(Cart)= 0.00001075 RMS(Int)= 0.00359993 Iteration 15 RMS(Cart)= 0.00001069 RMS(Int)= 0.00359027 Iteration 16 RMS(Cart)= 0.00001063 RMS(Int)= 0.00358066 Iteration 17 RMS(Cart)= 0.00001057 RMS(Int)= 0.00357111 Iteration 18 RMS(Cart)= 0.00001051 RMS(Int)= 0.00356160 Iteration 19 RMS(Cart)= 0.00001046 RMS(Int)= 0.00355215 Iteration 20 RMS(Cart)= 0.00001040 RMS(Int)= 0.00354275 Iteration 21 RMS(Cart)= 0.00001035 RMS(Int)= 0.00353340 Iteration 22 RMS(Cart)= 0.00001029 RMS(Int)= 0.00352410 Iteration 23 RMS(Cart)= 0.00001024 RMS(Int)= 0.00351485 Iteration 24 RMS(Cart)= 0.00001018 RMS(Int)= 0.00350564 Iteration 25 RMS(Cart)= 0.00001013 RMS(Int)= 0.00349649 Iteration 26 RMS(Cart)= 0.00001007 RMS(Int)= 0.00348739 Iteration 27 RMS(Cart)= 0.00001002 RMS(Int)= 0.00347833 Iteration 28 RMS(Cart)= 0.00000997 RMS(Int)= 0.00346932 Iteration 29 RMS(Cart)= 0.00000991 RMS(Int)= 0.00346036 Iteration 30 RMS(Cart)= 0.00000986 RMS(Int)= 0.00345144 Iteration 31 RMS(Cart)= 0.00000981 RMS(Int)= 0.00344257 Iteration 32 RMS(Cart)= 0.00000976 RMS(Int)= 0.00343375 Iteration 33 RMS(Cart)= 0.00000971 RMS(Int)= 0.00342498 Iteration 34 RMS(Cart)= 0.00000966 RMS(Int)= 0.00341625 Iteration 35 RMS(Cart)= 0.00000961 RMS(Int)= 0.00340756 Iteration 36 RMS(Cart)= 0.00000956 RMS(Int)= 0.00339892 Iteration 37 RMS(Cart)= 0.00000951 RMS(Int)= 0.00339032 Iteration 38 RMS(Cart)= 0.00000946 RMS(Int)= 0.00338177 Iteration 39 RMS(Cart)= 0.00000941 RMS(Int)= 0.00337326 Iteration 40 RMS(Cart)= 0.00000936 RMS(Int)= 0.00336480 Iteration 41 RMS(Cart)= 0.00000932 RMS(Int)= 0.00335637 Iteration 42 RMS(Cart)= 0.00000927 RMS(Int)= 0.00334799 Iteration 43 RMS(Cart)= 0.00000922 RMS(Int)= 0.00333966 Iteration 44 RMS(Cart)= 0.00000918 RMS(Int)= 0.00333136 Iteration 45 RMS(Cart)= 0.00000913 RMS(Int)= 0.00332311 Iteration 46 RMS(Cart)= 0.00000908 RMS(Int)= 0.00331490 Iteration 47 RMS(Cart)= 0.00000904 RMS(Int)= 0.00330673 Iteration 48 RMS(Cart)= 0.00000899 RMS(Int)= 0.00329860 Iteration 49 RMS(Cart)= 0.00000895 RMS(Int)= 0.00329051 Iteration 50 RMS(Cart)= 0.00000890 RMS(Int)= 0.00328246 Iteration 51 RMS(Cart)= 0.00000886 RMS(Int)= 0.00327445 Iteration 52 RMS(Cart)= 0.00000882 RMS(Int)= 0.00326648 Iteration 53 RMS(Cart)= 0.00000877 RMS(Int)= 0.00325855 Iteration 54 RMS(Cart)= 0.00000873 RMS(Int)= 0.00325066 Iteration 55 RMS(Cart)= 0.00000869 RMS(Int)= 0.00324281 Iteration 56 RMS(Cart)= 0.00000864 RMS(Int)= 0.00323499 Iteration 57 RMS(Cart)= 0.00000860 RMS(Int)= 0.00322722 Iteration 58 RMS(Cart)= 0.00000856 RMS(Int)= 0.00321948 Iteration 59 RMS(Cart)= 0.00000852 RMS(Int)= 0.00321178 Iteration 60 RMS(Cart)= 0.00000848 RMS(Int)= 0.00320411 Iteration 61 RMS(Cart)= 0.00000844 RMS(Int)= 0.00319649 Iteration 62 RMS(Cart)= 0.00000839 RMS(Int)= 0.00318890 Iteration 63 RMS(Cart)= 0.00000835 RMS(Int)= 0.00318135 Iteration 64 RMS(Cart)= 0.00000831 RMS(Int)= 0.00317383 Iteration 65 RMS(Cart)= 0.00000827 RMS(Int)= 0.00316635 Iteration 66 RMS(Cart)= 0.00000823 RMS(Int)= 0.00315890 Iteration 67 RMS(Cart)= 0.00000819 RMS(Int)= 0.00315149 Iteration 68 RMS(Cart)= 0.00000816 RMS(Int)= 0.00314412 Iteration 69 RMS(Cart)= 0.00000812 RMS(Int)= 0.00313678 Iteration 70 RMS(Cart)= 0.00000808 RMS(Int)= 0.00312948 Iteration 71 RMS(Cart)= 0.00000804 RMS(Int)= 0.00312221 Iteration 72 RMS(Cart)= 0.00000800 RMS(Int)= 0.00311497 Iteration 73 RMS(Cart)= 0.00000796 RMS(Int)= 0.00310777 Iteration 74 RMS(Cart)= 0.00000793 RMS(Int)= 0.00310060 Iteration 75 RMS(Cart)= 0.00000789 RMS(Int)= 0.00309346 Iteration 76 RMS(Cart)= 0.00000785 RMS(Int)= 0.00308636 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.00307929 Iteration 78 RMS(Cart)= 0.00000778 RMS(Int)= 0.00307226 Iteration 79 RMS(Cart)= 0.00000774 RMS(Int)= 0.00306525 Iteration 80 RMS(Cart)= 0.00000771 RMS(Int)= 0.00305828 Iteration 81 RMS(Cart)= 0.00000767 RMS(Int)= 0.00305134 Iteration 82 RMS(Cart)= 0.00000764 RMS(Int)= 0.00304444 Iteration 83 RMS(Cart)= 0.00000760 RMS(Int)= 0.00303756 Iteration 84 RMS(Cart)= 0.00000757 RMS(Int)= 0.00303072 Iteration 85 RMS(Cart)= 0.00000753 RMS(Int)= 0.00302390 Iteration 86 RMS(Cart)= 0.00000750 RMS(Int)= 0.00301712 Iteration 87 RMS(Cart)= 0.00000746 RMS(Int)= 0.00301037 Iteration 88 RMS(Cart)= 0.00000743 RMS(Int)= 0.00300365 Iteration 89 RMS(Cart)= 0.00000740 RMS(Int)= 0.00299696 Iteration 90 RMS(Cart)= 0.00000736 RMS(Int)= 0.00299030 Iteration 91 RMS(Cart)= 0.00000733 RMS(Int)= 0.00298367 Iteration 92 RMS(Cart)= 0.00000730 RMS(Int)= 0.00297707 Iteration 93 RMS(Cart)= 0.00000726 RMS(Int)= 0.00297050 Iteration 94 RMS(Cart)= 0.00000723 RMS(Int)= 0.00296396 Iteration 95 RMS(Cart)= 0.00000720 RMS(Int)= 0.00295744 Iteration 96 RMS(Cart)= 0.00000717 RMS(Int)= 0.00295096 Iteration 97 RMS(Cart)= 0.00000714 RMS(Int)= 0.00294450 Iteration 98 RMS(Cart)= 0.00000710 RMS(Int)= 0.00293808 Iteration 99 RMS(Cart)= 0.00000707 RMS(Int)= 0.00293168 Iteration100 RMS(Cart)= 0.00000704 RMS(Int)= 0.00292531 New curvilinear step not converged. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.04591804 RMS(Int)= 0.45692533 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.02174831 RMS(Int)= 0.48302579 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.01838364 RMS(Int)= 0.45988619 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.01649535 RMS(Int)= 0.48994853 OIter 1 Iteration 5 Try 1 RMS(Cart)= 0.01422455 RMS(Int)= 0.46360204 OIter 1 Iteration 6 Try 1 RMS(Cart)= 0.01289878 RMS(Int)= 0.49469641 OIter 1 Iteration 7 Try 1 RMS(Cart)= 0.01109799 RMS(Int)= 0.48196818 OIter 1 Iteration 8 Try 1 RMS(Cart)= 0.09466705 RMS(Int)= 0.45253390 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56339 -0.02559 0.00000 -0.03116 -0.03085 2.53254 R2 2.03336 -0.00136 0.00000 -0.00138 -0.00085 2.03251 R3 2.03339 -0.00092 0.00000 -0.00234 -0.00158 2.03181 R4 2.68901 -0.00012 0.00000 0.02737 0.02756 2.71657 R5 2.03788 0.00091 0.00000 0.00154 0.00200 2.03988 R6 4.27337 0.01786 0.00000 -0.03917 -0.03864 4.23474 R7 2.04913 0.00310 0.00000 0.00326 0.02478 2.07391 R8 2.10673 0.01530 0.00000 0.00330 0.00447 2.11119 R9 2.66646 -0.01987 0.00000 0.01276 0.01632 2.68278 R10 2.03047 -0.00364 0.00000 -0.00321 -0.00063 2.02984 R11 2.03600 -0.00180 0.00000 -0.00065 -0.00037 2.03562 R12 2.57079 -0.02007 0.00000 -0.02764 -0.02711 2.54368 R13 2.02497 -0.00257 0.00000 0.00061 0.00099 2.02596 R14 2.03226 -0.00150 0.00000 -0.00113 -0.00015 2.03211 R15 2.03029 -0.00189 0.00000 -0.00156 -0.00140 2.02889 R16 5.23622 0.02605 0.00000 0.15302 0.15304 5.38926 A1 2.08631 -0.00044 0.00000 0.00943 0.00961 2.09592 A2 2.12096 0.00040 0.00000 -0.00391 -0.00423 2.11674 A3 2.03114 0.00229 0.00000 0.00809 0.00721 2.03835 A4 2.15236 0.00146 0.00000 -0.00877 -0.00911 2.14325 A5 2.03420 -0.00624 0.00000 0.00103 0.00125 2.03545 A6 2.09273 0.00429 0.00000 0.00772 0.00785 2.10059 A7 1.59859 0.00358 0.00000 0.00620 0.00598 1.60457 A8 3.13656 0.03746 0.00000 0.13397 -0.12279 3.01377 A9 1.85620 -0.01319 0.00000 0.01798 0.01794 1.87414 A10 1.54803 -0.04101 0.00000 -0.14006 -0.13861 1.40941 A11 2.82811 0.00989 0.00000 -0.02280 -0.02419 2.80392 A12 1.28037 0.05059 0.00000 0.11578 0.11481 1.39518 A13 1.60010 0.01217 0.00000 0.05400 0.05350 1.65359 A14 1.79121 -0.00789 0.00000 -0.05610 -0.05625 1.73496 A15 1.84955 -0.01195 0.00000 0.00433 0.00455 1.85411 A16 2.08458 0.00198 0.00000 0.00642 0.00747 2.09204 A17 2.04196 -0.00190 0.00000 -0.01371 -0.01387 2.02809 A18 2.00095 0.00425 0.00000 0.00631 0.00572 2.00667 A19 2.17946 -0.00514 0.00000 -0.02007 -0.01997 2.15949 A20 2.03890 0.00259 0.00000 0.00671 0.00702 2.04591 A21 2.05886 0.00171 0.00000 0.01149 0.01106 2.06991 A22 2.10555 0.00075 0.00000 0.00603 0.00519 2.11074 A23 2.10508 -0.00123 0.00000 0.00678 0.00653 2.11161 A24 2.02512 0.00265 0.00000 0.00448 0.00407 2.02919 A25 1.37028 0.00152 0.00000 0.00411 0.00410 1.37439 A26 1.87091 -0.00760 0.00000 -0.02090 -0.02095 1.84997 A27 1.75503 -0.00116 0.00000 -0.02579 -0.02575 1.72929 A28 1.45385 0.00870 0.00000 -0.01960 -0.01974 1.43411 A29 1.78598 -0.01441 0.00000 -0.03206 -0.03204 1.75394 A30 1.76560 -0.00120 0.00000 -0.00033 -0.00042 1.76518 D1 0.11977 0.00291 0.00000 -0.00665 -0.00691 0.11286 D2 -3.11673 -0.00275 0.00000 -0.00646 -0.00654 -3.12327 D3 2.93288 0.01135 0.00000 0.04337 0.04313 2.97601 D4 -0.30362 0.00569 0.00000 0.04357 0.04350 -0.26012 D5 1.79596 -0.00779 0.00000 -0.02729 -0.02723 1.76873 D6 -1.29902 -0.00346 0.00000 0.09977 3.12526 1.82625 D7 -1.35902 -0.00076 0.00000 0.00536 0.00569 -1.35333 D8 -1.24769 -0.00141 0.00000 -0.02710 -0.02723 -1.27491 D9 1.94052 0.00293 0.00000 0.09996 3.12527 -1.21740 D10 1.88052 0.00563 0.00000 0.00554 0.00569 1.88621 D11 0.00725 0.00428 0.00000 0.02121 0.02203 0.02929 D12 2.11375 0.00840 0.00000 0.03351 0.03346 2.14721 D13 -2.06504 0.00439 0.00000 0.01639 0.01649 -2.04855 D14 -3.13457 0.00600 0.00000 0.02682 0.02969 -3.10488 D15 -1.02808 0.01013 0.00000 0.03912 0.04112 -0.98696 D16 1.07632 0.00611 0.00000 0.02200 0.02415 1.10047 D17 -3.09267 -0.01621 0.00000 -0.08359 -0.07592 3.11460 D18 -0.98617 -0.01208 0.00000 -0.07129 -0.06450 -1.05067 D19 1.11823 -0.01610 0.00000 -0.08841 -0.08147 1.03676 D20 -1.68935 0.01544 0.00000 -0.00219 -0.00419 -1.69354 D21 1.33221 0.00717 0.00000 -0.02002 -0.02080 1.31141 D22 2.75204 0.01701 0.00000 0.02981 0.02779 2.77982 D23 -0.50958 0.00874 0.00000 0.01198 0.01117 -0.49841 D24 0.21126 0.00809 0.00000 0.02955 0.02725 0.23851 D25 -3.05036 -0.00018 0.00000 0.01172 0.01064 -3.03972 D26 -0.14947 -0.00429 0.00000 -0.00382 -0.00270 -0.15217 D27 -2.95217 -0.01232 0.00000 -0.06446 -0.06397 -3.01614 D28 3.11340 0.00402 0.00000 0.01453 0.01442 3.12782 D29 0.31070 -0.00401 0.00000 -0.04611 -0.04685 0.26385 D30 -1.68472 0.01082 0.00000 0.01592 0.01580 -1.66892 D31 1.36196 0.00516 0.00000 0.01611 0.01617 1.37813 D32 0.02404 -0.00153 0.00000 0.00607 0.00611 0.03015 D33 2.11793 0.00098 0.00000 0.00892 0.00924 2.12718 D34 -2.06970 -0.00170 0.00000 0.00229 0.00248 -2.06722 D35 -2.02893 -0.00196 0.00000 -0.00624 -0.00634 -2.03527 D36 0.06497 0.00056 0.00000 -0.00338 -0.00321 0.06176 D37 2.16052 -0.00212 0.00000 -0.01002 -0.00998 2.15054 D38 2.12402 -0.00083 0.00000 0.00572 0.00552 2.12954 D39 -2.06527 0.00169 0.00000 0.00858 0.00865 -2.05662 D40 0.03028 -0.00100 0.00000 0.00194 0.00189 0.03217 D41 1.60261 -0.01600 0.00000 -0.05253 -0.05171 1.55090 D42 -1.41770 -0.00769 0.00000 -0.03418 -0.03459 -1.45229 Item Value Threshold Converged? Maximum Force 0.050588 0.000450 NO RMS Force 0.011744 0.000300 NO Maximum Displacement 0.200211 0.001800 NO RMS Displacement 0.045918 0.001200 NO Predicted change in Energy=-1.238353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942432 0.833308 2.816311 2 6 0 -0.350142 1.272922 1.697398 3 6 0 0.569516 0.471618 0.936688 4 6 0 -1.001345 -0.024883 -0.582403 5 6 0 -2.011572 0.760612 0.032323 6 6 0 -2.942957 0.261206 0.865983 7 1 0 -0.660649 -0.114821 3.238778 8 1 0 -1.505673 1.496895 3.447531 9 1 0 -3.051204 -0.800009 1.001932 10 1 0 -3.754594 0.870332 1.216583 11 1 0 -0.663154 2.239219 1.331992 12 1 0 -1.944904 1.824223 -0.084601 13 1 0 1.167001 -0.156990 0.264156 14 1 0 1.548292 0.485071 1.475150 15 1 0 -0.509335 0.333720 -1.467342 16 1 0 -1.136268 -1.092686 -0.538080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340161 0.000000 3 C 2.439218 1.437547 0.000000 4 C 3.505884 2.702935 2.240927 0.000000 5 C 2.983108 2.407340 2.750165 1.419665 0.000000 6 C 2.851874 2.904739 3.519480 2.439166 1.346059 7 H 1.075560 2.097164 2.675226 3.837393 3.587858 8 H 1.075187 2.109118 3.414958 4.337110 3.530112 9 H 3.225929 3.475118 3.838085 2.704230 2.111045 10 H 3.235546 3.461727 4.351464 3.408540 2.110128 11 H 2.063440 1.079457 2.190925 2.984198 2.386137 12 H 3.225236 2.454122 3.032305 2.134784 1.072093 13 H 3.455993 2.529932 1.097468 2.331488 3.316484 14 H 2.850208 2.067404 1.117196 3.315754 3.851013 15 H 4.334379 3.305000 2.638616 1.074145 2.165167 16 H 3.872849 3.348351 2.744391 1.077205 2.127493 6 7 8 9 10 6 C 0.000000 7 H 3.313681 0.000000 8 H 3.202671 1.831740 0.000000 9 H 1.075349 3.344804 3.693966 0.000000 10 H 1.073643 3.825218 3.229142 1.825067 0.000000 11 H 3.054047 3.029413 2.395076 3.879256 3.382924 12 H 2.083925 4.056359 3.574356 3.048121 2.424452 13 H 4.174786 3.491484 4.473522 4.330247 5.117090 14 H 4.537899 2.889581 3.773696 4.799034 5.323147 15 H 3.372267 4.729868 5.147975 3.720720 4.245364 16 H 2.658673 3.930278 4.767335 2.474727 3.713208 11 12 13 14 15 11 H 0.000000 12 H 1.954952 0.000000 13 H 3.198680 3.705508 0.000000 14 H 2.826309 4.053217 1.422720 0.000000 15 H 3.389817 2.488862 2.459468 3.593744 0.000000 16 H 3.850012 3.060701 2.612308 3.708001 1.814168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372658 -1.251734 -0.243465 2 6 0 1.159425 -0.135011 0.466107 3 6 0 1.182458 1.176973 -0.121013 4 6 0 -1.055681 1.275993 -0.172827 5 6 0 -1.243463 0.008810 0.439083 6 6 0 -1.476416 -1.125460 -0.247241 7 1 0 1.673583 -1.186547 -1.274010 8 1 0 1.499670 -2.204092 0.239141 9 1 0 -1.670007 -1.101863 -1.304757 10 1 0 -1.725117 -2.037882 0.261034 11 1 0 0.876394 -0.265253 1.499624 12 1 0 -1.067431 -0.057025 1.494575 13 1 0 1.060225 2.175564 -0.559545 14 1 0 2.253710 1.458785 -0.266366 15 1 0 -1.204971 2.173254 0.398505 16 1 0 -1.329943 1.347635 -1.212066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4893852 3.3062319 2.1819170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4326402290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.360532092 A.U. after 16 cycles Convg = 0.7324D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031721688 0.008994069 0.009562784 2 6 0.009877586 0.028842573 -0.007919480 3 6 0.055093511 -0.014497416 0.018229766 4 6 -0.029246677 -0.026564233 0.015174512 5 6 -0.014550396 -0.011672972 -0.017228892 6 6 -0.005351495 -0.001938835 -0.021643551 7 1 -0.003661989 -0.000774977 -0.001925685 8 1 -0.007108262 -0.002104922 -0.005583420 9 1 0.003724913 0.001716914 0.004942856 10 1 0.005553084 0.001258858 0.006936943 11 1 -0.002551020 0.000759281 0.001994805 12 1 -0.006439264 -0.002243169 -0.008115349 13 1 -0.025148861 0.054533022 -0.063342346 14 1 -0.024085633 -0.041644370 0.058094018 15 1 0.011162732 0.004281526 0.012391897 16 1 0.001010084 0.001054650 -0.001568859 ------------------------------------------------------------------- Cartesian Forces: Max 0.063342346 RMS 0.021719582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039418629 RMS 0.009701964 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 --- -0.07875 -0.00378 0.00476 0.01172 0.02006 Eigenvalues --- 0.02128 0.02881 0.03685 0.04131 0.04845 Eigenvalues --- 0.05422 0.05531 0.06127 0.06895 0.07341 Eigenvalues --- 0.07451 0.07952 0.08268 0.08814 0.09911 Eigenvalues --- 0.11743 0.15067 0.15633 0.15899 0.16078 Eigenvalues --- 0.16569 0.18143 0.25999 0.36029 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36059 0.36102 Eigenvalues --- 0.36140 0.36374 0.36914 0.38917 0.40985 Eigenvalues --- 0.44496 0.466671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D17 D19 D18 R6 R16 1 0.45263 0.40921 0.40213 -0.40020 0.15677 A28 D22 D15 D16 D12 1 -0.14066 -0.13927 -0.13870 -0.13163 -0.13101 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01029 -0.02145 -0.03423 -0.07875 2 R2 0.00193 -0.00032 0.02260 -0.00378 3 R3 0.00237 -0.00057 0.01401 0.00476 4 R4 -0.03773 0.04767 -0.01450 0.01172 5 R5 0.00015 0.03177 -0.00123 0.02006 6 R6 0.33490 -0.40020 -0.00459 0.02128 7 R7 -0.00136 -0.00010 0.01258 0.02881 8 R8 -0.00016 -0.00402 -0.00588 0.03685 9 R9 -0.04608 0.05395 0.00726 0.04131 10 R10 -0.00293 0.00020 0.01015 0.04845 11 R11 -0.00232 -0.00009 0.01876 0.05422 12 R12 0.05834 -0.06851 0.01095 0.05531 13 R13 -0.00029 0.02079 -0.00699 0.06127 14 R14 0.00192 0.00001 -0.01100 0.06895 15 R15 0.00228 -0.00202 0.00439 0.07341 16 R16 -0.31599 0.15677 0.00544 0.07451 17 A1 -0.00316 -0.00108 -0.00194 0.07952 18 A2 -0.00852 0.01083 0.00338 0.08268 19 A3 -0.01128 0.00797 0.00367 0.08814 20 A4 0.02779 -0.09329 -0.00243 0.09911 21 A5 -0.02652 0.05537 -0.00025 0.11743 22 A6 -0.00203 0.03870 0.02515 0.15067 23 A7 -0.03412 0.00005 -0.05536 0.15633 24 A8 -0.02373 0.00440 0.00468 0.15899 25 A9 0.02378 0.00026 -0.01020 0.16078 26 A10 0.01347 0.00392 0.01011 0.16569 27 A11 0.00325 0.01011 -0.01700 0.18143 28 A12 -0.00139 -0.00526 0.00559 0.25999 29 A13 -0.09938 0.03845 -0.00152 0.36029 30 A14 -0.02616 0.00979 -0.00003 0.36030 31 A15 0.00014 0.04348 0.00005 0.36030 32 A16 0.05628 -0.05988 -0.00308 0.36054 33 A17 0.00847 0.01649 -0.00150 0.36058 34 A18 0.01007 -0.01145 0.00133 0.36059 35 A19 -0.03551 -0.02400 -0.00958 0.36102 36 A20 0.02490 0.02490 0.00149 0.36140 37 A21 0.00984 0.00098 -0.00275 0.36374 38 A22 -0.01317 0.02164 0.00163 0.36914 39 A23 -0.01599 0.01172 -0.01479 0.38917 40 A24 -0.00112 -0.00087 0.00201 0.40985 41 A25 0.01675 -0.04413 -0.02072 0.44496 42 A26 0.03846 0.00350 -0.00896 0.46667 43 A27 0.02850 -0.02383 0.000001000.00000 44 A28 0.10239 -0.14066 0.000001000.00000 45 A29 -0.00611 0.05545 0.000001000.00000 46 A30 0.01336 -0.03188 0.000001000.00000 47 D1 0.00104 -0.00862 0.000001000.00000 48 D2 -0.00854 0.00341 0.000001000.00000 49 D3 -0.09796 0.06763 0.000001000.00000 50 D4 -0.10753 0.07967 0.000001000.00000 51 D5 -0.01383 0.07121 0.000001000.00000 52 D6 0.39448 0.01360 0.000001000.00000 53 D7 0.11220 -0.11416 0.000001000.00000 54 D8 -0.00272 0.05825 0.000001000.00000 55 D9 0.40559 0.00064 0.000001000.00000 56 D10 0.12331 -0.12713 0.000001000.00000 57 D11 0.06662 -0.08051 0.000001000.00000 58 D12 0.09526 -0.13101 0.000001000.00000 59 D13 0.09517 -0.12394 0.000001000.00000 60 D14 0.12062 -0.08820 0.000001000.00000 61 D15 0.14926 -0.13870 0.000001000.00000 62 D16 0.14917 -0.13163 0.000001000.00000 63 D17 -0.29704 0.45263 0.000001000.00000 64 D18 -0.26840 0.40213 0.000001000.00000 65 D19 -0.26848 0.40921 0.000001000.00000 66 D20 0.03963 -0.11775 0.000001000.00000 67 D21 0.03408 -0.10130 0.000001000.00000 68 D22 0.11843 -0.13927 0.000001000.00000 69 D23 0.11287 -0.12281 0.000001000.00000 70 D24 -0.01328 -0.04189 0.000001000.00000 71 D25 -0.01883 -0.02543 0.000001000.00000 72 D26 -0.02370 0.08245 0.000001000.00000 73 D27 0.10648 -0.05693 0.000001000.00000 74 D28 -0.01911 0.06407 0.000001000.00000 75 D29 0.11107 -0.07532 0.000001000.00000 76 D30 -0.05298 0.01150 0.000001000.00000 77 D31 -0.06255 0.02353 0.000001000.00000 78 D32 0.00399 -0.01215 0.000001000.00000 79 D33 0.00465 -0.01186 0.000001000.00000 80 D34 0.00577 -0.00474 0.000001000.00000 81 D35 0.00637 -0.00113 0.000001000.00000 82 D36 0.00703 -0.00084 0.000001000.00000 83 D37 0.00815 0.00628 0.000001000.00000 84 D38 -0.00747 -0.00085 0.000001000.00000 85 D39 -0.00681 -0.00056 0.000001000.00000 86 D40 -0.00569 0.00656 0.000001000.00000 87 D41 0.02998 0.06343 0.000001000.00000 88 D42 0.03456 0.04505 0.000001000.00000 RFO step: Lambda0=1.279954350D-02 Lambda=-5.08013358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04640729 RMS(Int)= 0.02217173 Iteration 2 RMS(Cart)= 0.00608264 RMS(Int)= 0.00391628 Iteration 3 RMS(Cart)= 0.00071147 RMS(Int)= 0.00386736 Iteration 4 RMS(Cart)= 0.00001229 RMS(Int)= 0.00386733 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00386733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53254 -0.01492 0.00000 -0.02455 -0.02446 2.50808 R2 2.03251 -0.00103 0.00000 -0.00123 -0.00123 2.03128 R3 2.03181 -0.00085 0.00000 -0.00203 -0.00203 2.02978 R4 2.71657 0.00037 0.00000 0.02709 0.02522 2.74179 R5 2.03988 0.00074 0.00000 0.00720 0.00720 2.04708 R6 4.23474 0.01493 0.00000 -0.10791 -0.10912 4.12561 R7 2.07391 -0.00611 0.00000 -0.00602 -0.00602 2.06789 R8 2.11119 0.00640 0.00000 -0.00159 -0.00159 2.10960 R9 2.68278 -0.01350 0.00000 0.01698 0.01866 2.70144 R10 2.02984 -0.00367 0.00000 -0.00387 -0.00387 2.02597 R11 2.03562 -0.00124 0.00000 -0.00070 -0.00070 2.03492 R12 2.54368 -0.01138 0.00000 -0.03063 -0.03107 2.51261 R13 2.02596 -0.00174 0.00000 0.00399 0.00399 2.02995 R14 2.03211 -0.00144 0.00000 -0.00139 -0.00139 2.03072 R15 2.02889 -0.00122 0.00000 -0.00154 -0.00154 2.02735 R16 5.38926 0.02278 0.00000 0.18296 0.18412 5.57338 A1 2.09592 0.00031 0.00000 0.01052 0.00981 2.10573 A2 2.11674 -0.00030 0.00000 -0.00282 -0.00284 2.11389 A3 2.03835 0.00162 0.00000 0.00679 0.00591 2.04426 A4 2.14325 0.00069 0.00000 -0.02503 -0.02945 2.11380 A5 2.03545 -0.00333 0.00000 0.01317 0.01542 2.05087 A6 2.10059 0.00234 0.00000 0.01246 0.01453 2.11512 A7 1.60457 0.00206 0.00000 0.01453 0.01586 1.62043 A8 3.01377 -0.03478 0.00000 -0.09587 -0.09539 2.91838 A9 1.87414 -0.00469 0.00000 0.00725 0.00346 1.87761 A10 1.40941 -0.03668 0.00000 -0.10815 -0.09924 1.31018 A11 2.80392 0.00222 0.00000 -0.02117 -0.01880 2.78512 A12 1.39518 0.03942 0.00000 0.08719 0.08103 1.47621 A13 1.65359 0.01026 0.00000 0.05142 0.05048 1.70407 A14 1.73496 -0.00911 0.00000 -0.04973 -0.04777 1.68719 A15 1.85411 -0.00678 0.00000 0.01801 0.01642 1.87053 A16 2.09204 0.00196 0.00000 -0.01014 -0.01128 2.08076 A17 2.02809 -0.00171 0.00000 -0.00338 -0.00237 2.02572 A18 2.00667 0.00297 0.00000 0.00198 0.00189 2.00856 A19 2.15949 -0.00398 0.00000 -0.01982 -0.01544 2.14405 A20 2.04591 0.00181 0.00000 0.01006 0.00815 2.05407 A21 2.06991 0.00145 0.00000 0.00829 0.00577 2.07568 A22 2.11074 0.00027 0.00000 0.00744 0.00637 2.11711 A23 2.11161 -0.00021 0.00000 0.00972 0.00821 2.11982 A24 2.02919 0.00164 0.00000 0.00410 0.00313 2.03231 A25 1.37439 0.00269 0.00000 -0.00259 -0.00256 1.37183 A26 1.84997 -0.00693 0.00000 -0.02421 -0.02549 1.82447 A27 1.72929 -0.00191 0.00000 -0.02629 -0.02511 1.70418 A28 1.43411 0.00524 0.00000 -0.04514 -0.04619 1.38792 A29 1.75394 -0.01111 0.00000 -0.02093 -0.01883 1.73511 A30 1.76518 -0.00065 0.00000 -0.01165 -0.01248 1.75270 D1 0.11286 0.00154 0.00000 -0.00411 -0.00312 0.10974 D2 -3.12327 -0.00197 0.00000 0.00406 0.00401 -3.11926 D3 2.97601 0.00871 0.00000 0.05834 0.05950 3.03551 D4 -0.26012 0.00520 0.00000 0.06651 0.06663 -0.19349 D5 1.76873 -0.00806 0.00000 -0.02255 -0.01815 1.75058 D6 1.82625 0.00555 0.00000 0.25819 0.25250 2.07874 D7 -1.35333 -0.00084 0.00000 -0.03279 -0.03298 -1.38631 D8 -1.27491 -0.00412 0.00000 -0.03094 -0.02546 -1.30038 D9 -1.21740 0.00949 0.00000 0.24980 0.24518 -0.97222 D10 1.88621 0.00310 0.00000 -0.04118 -0.04030 1.84591 D11 0.02929 0.00427 0.00000 0.00908 0.00031 0.02960 D12 2.14721 0.00700 0.00000 0.00133 -0.00983 2.13737 D13 -2.04855 0.00395 0.00000 -0.01141 -0.02255 -2.07110 D14 -3.10488 0.00808 0.00000 0.05095 0.06679 -3.03809 D15 -0.98696 0.01081 0.00000 0.04320 0.05665 -0.93031 D16 1.10047 0.00776 0.00000 0.03045 0.04393 1.14440 D17 3.11460 -0.01700 0.00000 0.04214 0.04376 -3.12483 D18 -1.05067 -0.01427 0.00000 0.03439 0.03362 -1.01705 D19 1.03676 -0.01732 0.00000 0.02165 0.02090 1.05765 D20 -1.69354 0.00941 0.00000 -0.03378 -0.03170 -1.72524 D21 1.31141 0.00335 0.00000 -0.04565 -0.04360 1.26781 D22 2.77982 0.01340 0.00000 -0.00450 -0.00348 2.77635 D23 -0.49841 0.00733 0.00000 -0.01637 -0.01538 -0.51379 D24 0.23851 0.00688 0.00000 0.01463 0.01553 0.25404 D25 -3.03972 0.00081 0.00000 0.00276 0.00362 -3.03610 D26 -0.15217 -0.00266 0.00000 0.01978 0.02077 -0.13140 D27 -3.01614 -0.01024 0.00000 -0.07215 -0.07183 -3.08797 D28 3.12782 0.00347 0.00000 0.03172 0.03267 -3.12270 D29 0.26385 -0.00412 0.00000 -0.06022 -0.05993 0.20392 D30 -1.66892 0.00811 0.00000 0.02620 0.02880 -1.64012 D31 1.37813 0.00460 0.00000 0.03437 0.03593 1.41407 D32 0.03015 -0.00006 0.00000 0.00971 0.00906 0.03921 D33 2.12718 0.00150 0.00000 0.01231 0.01209 2.13927 D34 -2.06722 -0.00065 0.00000 0.00595 0.00557 -2.06165 D35 -2.03527 -0.00147 0.00000 -0.00242 -0.00265 -2.03791 D36 0.06176 0.00009 0.00000 0.00017 0.00039 0.06215 D37 2.15054 -0.00206 0.00000 -0.00618 -0.00613 2.14441 D38 2.12954 0.00008 0.00000 0.01026 0.00968 2.13922 D39 -2.05662 0.00163 0.00000 0.01285 0.01272 -2.04390 D40 0.03217 -0.00051 0.00000 0.00650 0.00620 0.03836 D41 1.55090 -0.01257 0.00000 -0.03156 -0.02918 1.52172 D42 -1.45229 -0.00645 0.00000 -0.01963 -0.01729 -1.46958 Item Value Threshold Converged? Maximum Force 0.039419 0.000450 NO RMS Force 0.009702 0.000300 NO Maximum Displacement 0.171076 0.001800 NO RMS Displacement 0.045255 0.001200 NO Predicted change in Energy=-1.966341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906510 0.845459 2.821953 2 6 0 -0.334121 1.296052 1.712518 3 6 0 0.564278 0.459303 0.939331 4 6 0 -0.979283 -0.033937 -0.523683 5 6 0 -2.030189 0.758258 0.034530 6 6 0 -2.981292 0.249871 0.812236 7 1 0 -0.638869 -0.114038 3.225885 8 1 0 -1.493826 1.493023 3.446002 9 1 0 -3.072302 -0.810295 0.962417 10 1 0 -3.787039 0.855361 1.179819 11 1 0 -0.626424 2.278568 1.362243 12 1 0 -1.963306 1.824784 -0.074827 13 1 0 1.076472 -0.139540 0.180059 14 1 0 1.557802 0.471136 1.448264 15 1 0 -0.453539 0.326524 -1.385689 16 1 0 -1.121271 -1.100795 -0.488662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327219 0.000000 3 C 2.420041 1.450892 0.000000 4 C 3.460046 2.680615 2.183180 0.000000 5 C 3.006657 2.445713 2.763928 1.429538 0.000000 6 C 2.949307 2.985383 3.554023 2.423482 1.329616 7 H 1.074908 2.090814 2.646622 3.765841 3.589070 8 H 1.074112 2.094918 3.404081 4.284246 3.530682 9 H 3.300008 3.535107 3.851899 2.681783 2.099365 10 H 3.315742 3.521450 4.375917 3.402391 2.099437 11 H 2.064704 1.083269 2.215028 3.004814 2.458602 12 H 3.235310 2.475561 3.046594 2.150493 1.074202 13 H 3.447034 2.529649 1.094280 2.175438 3.237061 14 H 2.846045 2.080790 1.116352 3.252763 3.867139 15 H 4.263652 3.248558 2.541515 1.072097 2.165465 16 H 3.846323 3.348085 2.704468 1.076835 2.134465 6 7 8 9 10 6 C 0.000000 7 H 3.383058 0.000000 8 H 3.270277 1.833589 0.000000 9 H 1.074611 3.395535 3.736985 0.000000 10 H 1.072830 3.877769 3.286491 1.825520 0.000000 11 H 3.156505 3.032801 2.389879 3.960209 3.471064 12 H 2.074494 4.050662 3.567452 3.041281 2.416592 13 H 4.125134 3.495726 4.465207 4.274848 5.063900 14 H 4.588775 2.885780 3.787828 4.828662 5.365352 15 H 3.350564 4.636276 5.078204 3.696469 4.239542 16 H 2.641271 3.873533 4.727396 2.448785 3.703606 11 12 13 14 15 11 H 0.000000 12 H 2.014533 0.000000 13 H 3.185068 3.628193 0.000000 14 H 2.836380 4.068214 1.487598 0.000000 15 H 3.375128 2.498507 2.238239 3.478173 0.000000 16 H 3.884690 3.072344 2.490235 3.660611 1.813219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339878 -1.294084 -0.259646 2 6 0 1.178415 -0.199267 0.473031 3 6 0 1.228189 1.119851 -0.129081 4 6 0 -0.947018 1.301012 -0.173032 5 6 0 -1.254355 0.050800 0.448331 6 6 0 -1.597748 -1.032454 -0.241975 7 1 0 1.610726 -1.223880 -1.297500 8 1 0 1.399643 -2.264180 0.197581 9 1 0 -1.776497 -0.986448 -1.300616 10 1 0 -1.871014 -1.946147 0.249405 11 1 0 0.926218 -0.329571 1.518444 12 1 0 -1.067636 -0.042131 1.502091 13 1 0 1.036918 2.131133 -0.500798 14 1 0 2.303119 1.383963 -0.274039 15 1 0 -1.008632 2.201842 0.404984 16 1 0 -1.237011 1.400269 -1.205323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576996 3.2365327 2.1726328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4390953073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.382279136 A.U. after 15 cycles Convg = 0.9264D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025510331 0.008325844 0.014086003 2 6 0.008474773 0.032437362 -0.016087415 3 6 0.049480646 -0.017206595 0.009510238 4 6 -0.020808101 -0.030742483 0.017886239 5 6 -0.007904616 -0.005213481 -0.013388375 6 6 -0.012736345 -0.003871090 -0.013703319 7 1 -0.003689718 -0.000895954 -0.002016471 8 1 -0.005352760 -0.001613799 -0.003381016 9 1 0.002358774 0.001147720 0.003782704 10 1 0.003600681 0.000785893 0.005246533 11 1 -0.000940511 -0.001348182 0.002722413 12 1 -0.004978146 -0.003739052 -0.008161903 13 1 -0.016413060 0.063421342 -0.054758354 14 1 -0.024492563 -0.045660592 0.051749051 15 1 0.008640256 0.003462436 0.009680187 16 1 -0.000749641 0.000710629 -0.003166516 ------------------------------------------------------------------- Cartesian Forces: Max 0.063421342 RMS 0.020691852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039684098 RMS 0.009401613 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07472 -0.02482 0.00413 0.01066 0.02003 Eigenvalues --- 0.02081 0.02848 0.03659 0.04119 0.04865 Eigenvalues --- 0.05292 0.05652 0.06172 0.06786 0.07257 Eigenvalues --- 0.07577 0.08132 0.08472 0.08897 0.10102 Eigenvalues --- 0.11807 0.13653 0.15173 0.15910 0.16068 Eigenvalues --- 0.16575 0.18473 0.25841 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36057 0.36058 0.36108 Eigenvalues --- 0.36145 0.36374 0.36920 0.38877 0.40986 Eigenvalues --- 0.44547 0.466781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D17 D19 D18 R6 D6 1 0.42394 0.40039 0.38735 -0.31197 -0.24283 D9 D15 D16 D14 D22 1 -0.23603 -0.21492 -0.20189 -0.17834 -0.12016 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01406 -0.01735 -0.05386 -0.07472 2 R2 0.00188 0.00022 0.03138 -0.02482 3 R3 0.00229 -0.00023 -0.01130 0.00413 4 R4 -0.03684 0.02763 -0.01114 0.01066 5 R5 0.00034 0.03030 -0.00093 0.02003 6 R6 0.32735 -0.31197 -0.00318 0.02081 7 R7 -0.00159 0.00095 0.01041 0.02848 8 R8 -0.00035 0.00337 -0.00483 0.03659 9 R9 -0.04565 0.03409 -0.00698 0.04119 10 R10 -0.00298 0.00090 0.00374 0.04865 11 R11 -0.00230 -0.00041 0.01673 0.05292 12 R12 0.05141 -0.05670 0.01017 0.05652 13 R13 -0.00015 0.01974 0.00283 0.06172 14 R14 0.00187 0.00008 -0.01082 0.06786 15 R15 0.00222 -0.00194 0.00519 0.07257 16 R16 -0.30778 0.02226 0.00468 0.07577 17 A1 -0.00268 -0.00935 -0.00203 0.08132 18 A2 -0.00720 0.01184 0.00311 0.08472 19 A3 -0.00790 0.00456 0.00348 0.08897 20 A4 0.01777 -0.07695 -0.00361 0.10102 21 A5 -0.02090 0.04410 -0.00618 0.11807 22 A6 0.00244 0.03217 -0.04904 0.13653 23 A7 -0.03673 -0.00580 -0.00786 0.15173 24 A8 -0.06364 0.08868 -0.00014 0.15910 25 A9 0.02867 -0.02151 -0.00415 0.16068 26 A10 0.00676 0.06496 0.00793 0.16575 27 A11 0.00649 0.02966 -0.00562 0.18473 28 A12 0.01279 -0.05305 0.00386 0.25841 29 A13 -0.09499 -0.00042 -0.00115 0.36029 30 A14 -0.02595 0.03828 -0.00008 0.36030 31 A15 -0.00219 0.02342 0.00008 0.36030 32 A16 0.04992 -0.04374 -0.00054 0.36056 33 A17 0.01557 0.01442 -0.00183 0.36057 34 A18 0.01052 -0.00924 0.00050 0.36058 35 A19 -0.02936 -0.02493 -0.00508 0.36108 36 A20 0.02218 0.02674 0.00065 0.36145 37 A21 0.00631 0.00026 -0.00184 0.36374 38 A22 -0.00796 0.01369 -0.00060 0.36920 39 A23 -0.01087 0.00150 -0.00975 0.38877 40 A24 -0.00005 -0.00388 0.00326 0.40986 41 A25 0.02353 -0.05086 -0.00698 0.44547 42 A26 0.03338 0.02484 -0.00433 0.46678 43 A27 0.02651 -0.00684 0.000001000.00000 44 A28 0.09228 -0.09568 0.000001000.00000 45 A29 -0.00235 0.06063 0.000001000.00000 46 A30 0.01237 -0.02499 0.000001000.00000 47 D1 0.00277 -0.00343 0.000001000.00000 48 D2 -0.00605 -0.01029 0.000001000.00000 49 D3 -0.09640 0.03602 0.000001000.00000 50 D4 -0.10522 0.02915 0.000001000.00000 51 D5 -0.01160 0.08855 0.000001000.00000 52 D6 0.39698 -0.24283 0.000001000.00000 53 D7 0.11145 -0.09488 0.000001000.00000 54 D8 -0.00133 0.09535 0.000001000.00000 55 D9 0.40725 -0.23603 0.000001000.00000 56 D10 0.12172 -0.08808 0.000001000.00000 57 D11 0.04533 -0.07607 0.000001000.00000 58 D12 0.07047 -0.11265 0.000001000.00000 59 D13 0.07044 -0.09962 0.000001000.00000 60 D14 0.15481 -0.17834 0.000001000.00000 61 D15 0.17995 -0.21492 0.000001000.00000 62 D16 0.17992 -0.20189 0.000001000.00000 63 D17 -0.29094 0.42394 0.000001000.00000 64 D18 -0.26580 0.38735 0.000001000.00000 65 D19 -0.26584 0.40039 0.000001000.00000 66 D20 0.04250 -0.08669 0.000001000.00000 67 D21 0.03639 -0.07016 0.000001000.00000 68 D22 0.11721 -0.12016 0.000001000.00000 69 D23 0.11110 -0.10363 0.000001000.00000 70 D24 -0.01063 -0.05439 0.000001000.00000 71 D25 -0.01674 -0.03786 0.000001000.00000 72 D26 -0.02068 0.06370 0.000001000.00000 73 D27 0.10343 -0.01029 0.000001000.00000 74 D28 -0.01573 0.04487 0.000001000.00000 75 D29 0.10838 -0.02913 0.000001000.00000 76 D30 -0.04974 -0.00454 0.000001000.00000 77 D31 -0.05856 -0.01140 0.000001000.00000 78 D32 0.00402 -0.02030 0.000001000.00000 79 D33 0.00392 -0.02147 0.000001000.00000 80 D34 0.00678 -0.01447 0.000001000.00000 81 D35 0.00535 0.00094 0.000001000.00000 82 D36 0.00525 -0.00023 0.000001000.00000 83 D37 0.00811 0.00677 0.000001000.00000 84 D38 -0.00656 -0.00907 0.000001000.00000 85 D39 -0.00667 -0.01023 0.000001000.00000 86 D40 -0.00380 -0.00323 0.000001000.00000 87 D41 0.03252 0.07636 0.000001000.00000 88 D42 0.03747 0.05753 0.000001000.00000 RFO step: Lambda0=2.818681298D-02 Lambda=-5.64628267D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04789201 RMS(Int)= 0.00316212 Iteration 2 RMS(Cart)= 0.00198712 RMS(Int)= 0.00094532 Iteration 3 RMS(Cart)= 0.00001526 RMS(Int)= 0.00094523 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00094523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50808 -0.00474 0.00000 -0.01146 -0.01179 2.49629 R2 2.03128 -0.00088 0.00000 -0.00130 -0.00130 2.02998 R3 2.02978 -0.00001 0.00000 -0.00008 -0.00008 2.02970 R4 2.74179 0.00496 0.00000 0.03519 0.03487 2.77666 R5 2.04708 -0.00185 0.00000 0.00776 0.00776 2.05485 R6 4.12561 0.01263 0.00000 -0.15146 -0.15140 3.97421 R7 2.06789 -0.00440 0.00000 -0.00476 -0.00476 2.06313 R8 2.10960 0.00131 0.00000 -0.00688 -0.00688 2.10271 R9 2.70144 -0.00652 0.00000 0.02718 0.02749 2.72893 R10 2.02597 -0.00238 0.00000 -0.00237 -0.00237 2.02360 R11 2.03492 -0.00071 0.00000 -0.00037 -0.00037 2.03455 R12 2.51261 -0.00191 0.00000 -0.02516 -0.02481 2.48780 R13 2.02995 -0.00319 0.00000 0.00320 0.00320 2.03315 R14 2.03072 -0.00080 0.00000 -0.00058 -0.00058 2.03014 R15 2.02735 -0.00046 0.00000 -0.00079 -0.00079 2.02656 R16 5.57338 0.02010 0.00000 0.14614 0.14609 5.71947 A1 2.10573 -0.00052 0.00000 0.00091 0.00058 2.10631 A2 2.11389 0.00006 0.00000 0.00276 0.00274 2.11663 A3 2.04426 0.00127 0.00000 0.00549 0.00482 2.04908 A4 2.11380 0.00148 0.00000 -0.03277 -0.03377 2.08003 A5 2.05087 -0.00309 0.00000 0.01658 0.01705 2.06792 A6 2.11512 0.00151 0.00000 0.01694 0.01742 2.13255 A7 1.62043 -0.00183 0.00000 -0.00554 -0.00598 1.61445 A8 2.91838 -0.03968 0.00000 -0.11204 -0.11208 2.80630 A9 1.87761 0.00118 0.00000 0.01381 0.01085 1.88845 A10 1.31018 -0.03433 0.00000 -0.09705 -0.09491 1.21526 A11 2.78512 0.00058 0.00000 -0.00753 -0.00884 2.77627 A12 1.47621 0.03589 0.00000 0.08628 0.08486 1.56107 A13 1.70407 0.01141 0.00000 0.05221 0.05238 1.75645 A14 1.68719 -0.00862 0.00000 -0.03057 -0.03003 1.65716 A15 1.87053 -0.00478 0.00000 0.02187 0.02121 1.89174 A16 2.08076 0.00076 0.00000 -0.02396 -0.02390 2.05686 A17 2.02572 -0.00200 0.00000 -0.00199 -0.00340 2.02233 A18 2.00856 0.00236 0.00000 -0.00138 -0.00142 2.00714 A19 2.14405 0.00126 0.00000 -0.00792 -0.00700 2.13705 A20 2.05407 -0.00153 0.00000 0.00485 0.00443 2.05849 A21 2.07568 -0.00023 0.00000 0.00288 0.00240 2.07808 A22 2.11711 0.00063 0.00000 0.00975 0.00876 2.12587 A23 2.11982 -0.00028 0.00000 0.00438 0.00258 2.12240 A24 2.03231 0.00063 0.00000 -0.00045 -0.00105 2.03127 A25 1.37183 0.00574 0.00000 -0.00162 -0.00285 1.36898 A26 1.82447 -0.00723 0.00000 -0.02181 -0.02147 1.80300 A27 1.70418 -0.00249 0.00000 -0.01970 -0.01919 1.68499 A28 1.38792 0.00092 0.00000 -0.06914 -0.06894 1.31898 A29 1.73511 -0.00729 0.00000 0.00296 0.00347 1.73858 A30 1.75270 0.00094 0.00000 -0.00781 -0.00787 1.74483 D1 0.10974 0.00036 0.00000 -0.01027 -0.01034 0.09940 D2 -3.11926 -0.00088 0.00000 0.00044 0.00009 -3.11917 D3 3.03551 0.00502 0.00000 0.04091 0.04137 3.07687 D4 -0.19349 0.00378 0.00000 0.05162 0.05180 -0.14169 D5 1.75058 -0.00708 0.00000 0.00313 0.00451 1.75509 D6 2.07874 0.01004 0.00000 0.04470 0.04305 2.12179 D7 -1.38631 -0.00087 0.00000 -0.05426 -0.05500 -1.44131 D8 -1.30038 -0.00557 0.00000 -0.00784 -0.00618 -1.30656 D9 -0.97222 0.01155 0.00000 0.03374 0.03236 -0.93985 D10 1.84591 0.00064 0.00000 -0.06522 -0.06568 1.78023 D11 0.02960 -0.00024 0.00000 -0.02464 -0.02617 0.00343 D12 2.13737 0.00107 0.00000 -0.04499 -0.04720 2.09017 D13 -2.07110 -0.00141 0.00000 -0.05260 -0.05522 -2.12632 D14 -3.03809 0.01711 0.00000 0.02286 0.02611 -3.01198 D15 -0.93031 0.01841 0.00000 0.00252 0.00507 -0.92524 D16 1.14440 0.01593 0.00000 -0.00510 -0.00294 1.14145 D17 -3.12483 -0.01722 0.00000 0.13245 0.13284 -2.99199 D18 -1.01705 -0.01592 0.00000 0.11210 0.11181 -0.90524 D19 1.05765 -0.01839 0.00000 0.10449 0.10379 1.16145 D20 -1.72524 0.00654 0.00000 -0.05080 -0.05089 -1.77614 D21 1.26781 0.00256 0.00000 -0.05201 -0.05201 1.21580 D22 2.77635 0.00961 0.00000 -0.04012 -0.03992 2.73643 D23 -0.51379 0.00563 0.00000 -0.04133 -0.04103 -0.55482 D24 0.25404 0.00698 0.00000 0.00492 0.00493 0.25897 D25 -3.03610 0.00299 0.00000 0.00370 0.00382 -3.03228 D26 -0.13140 -0.00141 0.00000 0.03607 0.03633 -0.09507 D27 -3.08797 -0.00785 0.00000 -0.05384 -0.05368 3.14153 D28 -3.12270 0.00273 0.00000 0.03715 0.03730 -3.08540 D29 0.20392 -0.00371 0.00000 -0.05276 -0.05271 0.15121 D30 -1.64012 0.00549 0.00000 0.01617 0.01641 -1.62371 D31 1.41407 0.00426 0.00000 0.02688 0.02684 1.44091 D32 0.03921 -0.00074 0.00000 -0.00584 -0.00608 0.03313 D33 2.13927 0.00083 0.00000 -0.00204 -0.00208 2.13719 D34 -2.06165 -0.00044 0.00000 -0.00390 -0.00445 -2.06610 D35 -2.03791 -0.00189 0.00000 -0.00837 -0.00822 -2.04613 D36 0.06215 -0.00032 0.00000 -0.00457 -0.00422 0.05793 D37 2.14441 -0.00160 0.00000 -0.00644 -0.00659 2.13782 D38 2.13922 -0.00007 0.00000 -0.00003 -0.00024 2.13899 D39 -2.04390 0.00150 0.00000 0.00377 0.00376 -2.04014 D40 0.03836 0.00022 0.00000 0.00191 0.00139 0.03975 D41 1.52172 -0.00954 0.00000 -0.00289 -0.00263 1.51909 D42 -1.46958 -0.00540 0.00000 -0.00181 -0.00166 -1.47123 Item Value Threshold Converged? Maximum Force 0.039684 0.000450 NO RMS Force 0.009402 0.000300 NO Maximum Displacement 0.193510 0.001800 NO RMS Displacement 0.047707 0.001200 NO Predicted change in Energy=-1.004974D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882757 0.865154 2.816127 2 6 0 -0.325188 1.313855 1.705823 3 6 0 0.563075 0.427465 0.941441 4 6 0 -0.942768 -0.031006 -0.453230 5 6 0 -2.035436 0.758126 0.065165 6 6 0 -3.017123 0.230801 0.766135 7 1 0 -0.622493 -0.100234 3.208856 8 1 0 -1.489993 1.502055 3.431960 9 1 0 -3.099897 -0.829826 0.915645 10 1 0 -3.822120 0.829694 1.144779 11 1 0 -0.599069 2.304837 1.351797 12 1 0 -1.965522 1.828897 -0.013038 13 1 0 0.974071 -0.159102 0.117449 14 1 0 1.574112 0.465125 1.404589 15 1 0 -0.406191 0.351129 -1.297484 16 1 0 -1.092117 -1.097234 -0.453616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320980 0.000000 3 C 2.407581 1.469346 0.000000 4 C 3.390486 2.617550 2.103060 0.000000 5 C 2.984613 2.434244 2.762147 1.444087 0.000000 6 C 3.026614 3.050006 3.589878 2.420401 1.316487 7 H 1.074219 2.084981 2.612510 3.676716 3.551899 8 H 1.074071 2.090870 3.401840 4.212414 3.490881 9 H 3.376462 3.594268 3.872829 2.676777 2.092363 10 H 3.381496 3.574593 4.408296 3.403690 2.088763 11 H 2.073023 1.087378 2.245773 2.971938 2.472021 12 H 3.178892 2.431141 3.044477 2.167725 1.075897 13 H 3.432167 2.525987 1.091761 2.004084 3.146613 14 H 2.861584 2.102005 1.112708 3.167384 3.861184 15 H 4.172904 3.154878 2.440920 1.070844 2.162613 16 H 3.819164 3.326366 2.647744 1.076637 2.145075 6 7 8 9 10 6 C 0.000000 7 H 3.436673 0.000000 8 H 3.324882 1.835663 0.000000 9 H 1.074306 3.453788 3.789631 0.000000 10 H 1.072411 3.919540 3.334979 1.824312 0.000000 11 H 3.239075 3.038681 2.401100 4.033668 3.550628 12 H 2.065644 3.988217 3.492988 3.036127 2.405391 13 H 4.062320 3.479839 4.451633 4.205259 5.003656 14 H 4.641333 2.898289 3.817616 4.874661 5.414770 15 H 3.330160 4.534051 4.986672 3.680848 4.226375 16 H 2.637635 3.824691 4.691728 2.444906 3.704165 11 12 13 14 15 11 H 0.000000 12 H 1.989092 0.000000 13 H 3.173229 3.551108 0.000000 14 H 2.847814 4.049512 1.551270 0.000000 15 H 3.297403 2.503020 2.041444 3.351984 0.000000 16 H 3.882873 3.085317 2.339944 3.605921 1.811177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264895 -1.358201 -0.270786 2 6 0 1.168970 -0.275124 0.479368 3 6 0 1.286775 1.046355 -0.152134 4 6 0 -0.796924 1.330990 -0.158775 5 6 0 -1.236093 0.099882 0.455138 6 6 0 -1.727011 -0.901958 -0.243759 7 1 0 1.517016 -1.283071 -1.312294 8 1 0 1.242811 -2.340583 0.162881 9 1 0 -1.905766 -0.821485 -1.300028 10 1 0 -2.049157 -1.810473 0.226228 11 1 0 0.932517 -0.394068 1.534040 12 1 0 -1.025502 -0.045499 1.500159 13 1 0 1.042807 2.060756 -0.473709 14 1 0 2.368277 1.282099 -0.265711 15 1 0 -0.771737 2.212046 0.449348 16 1 0 -1.114941 1.488620 -1.175222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6309219 3.2179906 2.1851991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0762209627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.388794466 A.U. after 16 cycles Convg = 0.9415D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021024272 0.009833533 0.015295313 2 6 0.013009960 0.030362066 -0.017112020 3 6 0.036662539 -0.010344304 0.003511573 4 6 -0.021669929 -0.033539164 0.016886523 5 6 -0.001344146 -0.000970203 -0.013959133 6 6 -0.018270054 -0.006910456 -0.005723380 7 1 -0.003747434 -0.000970237 -0.001897609 8 1 -0.003528831 -0.000973243 -0.001754966 9 1 0.001426156 0.000700694 0.002274555 10 1 0.001677114 0.000345988 0.003211932 11 1 0.001501287 -0.003637381 0.004695952 12 1 -0.004517001 -0.005911405 -0.009565717 13 1 -0.003571914 0.067086089 -0.045693173 14 1 -0.022504206 -0.047687328 0.046382856 15 1 0.005906402 0.002118827 0.007396093 16 1 -0.002054216 0.000496523 -0.003948799 ------------------------------------------------------------------- Cartesian Forces: Max 0.067086089 RMS 0.019364486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029774925 RMS 0.008873861 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05760 -0.01109 0.00528 0.01177 0.02042 Eigenvalues --- 0.02062 0.02901 0.03774 0.04124 0.04751 Eigenvalues --- 0.05313 0.05721 0.06229 0.06766 0.07214 Eigenvalues --- 0.07986 0.08359 0.08751 0.09057 0.10459 Eigenvalues --- 0.11940 0.13470 0.15067 0.15949 0.16044 Eigenvalues --- 0.17416 0.18393 0.26097 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36061 0.36114 Eigenvalues --- 0.36204 0.36373 0.37058 0.38781 0.41289 Eigenvalues --- 0.44607 0.467841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D9 D14 D15 D16 1 0.46161 0.41949 0.29669 0.28868 0.26610 D19 A8 D18 D17 R16 1 -0.24922 -0.24149 -0.22664 -0.21863 0.17554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01373 0.01195 0.06869 -0.05760 2 R2 0.00169 -0.00120 -0.01057 -0.01109 3 R3 0.00214 0.00068 -0.00196 0.00528 4 R4 -0.03636 0.01479 0.00420 0.01177 5 R5 0.00087 -0.01884 -0.00203 0.02042 6 R6 0.31369 0.05749 -0.00313 0.02062 7 R7 -0.00136 -0.00247 0.00438 0.02901 8 R8 0.00040 -0.01534 0.00082 0.03774 9 R9 -0.04284 0.01177 -0.00677 0.04124 10 R10 -0.00332 -0.00110 -0.00225 0.04751 11 R11 -0.00241 0.00074 0.00842 0.05313 12 R12 0.04333 0.02430 0.00649 0.05721 13 R13 -0.00009 -0.01295 0.00456 0.06229 14 R14 0.00170 0.00014 -0.00536 0.06766 15 R15 0.00200 0.00151 0.00257 0.07214 16 R16 -0.28431 0.17554 0.00195 0.07986 17 A1 -0.00163 0.01165 0.00223 0.08359 18 A2 -0.00609 -0.00736 0.00242 0.08751 19 A3 -0.00508 -0.00087 0.00273 0.09057 20 A4 0.00865 0.02343 -0.00887 0.10459 21 A5 -0.01647 -0.01165 -0.00397 0.11940 22 A6 0.00707 -0.00891 -0.03318 0.13470 23 A7 -0.03017 0.00133 -0.00664 0.15067 24 A8 -0.06200 -0.24149 -0.00091 0.15949 25 A9 0.00848 0.05554 -0.00287 0.16044 26 A10 0.02488 -0.15709 0.01124 0.17416 27 A11 0.03918 -0.04409 -0.00668 0.18393 28 A12 0.01114 0.10956 0.01179 0.26097 29 A13 -0.09164 0.06622 -0.00096 0.36029 30 A14 -0.02758 -0.06134 -0.00013 0.36030 31 A15 -0.00460 0.01653 0.00014 0.36030 32 A16 0.04631 -0.00520 -0.00097 0.36056 33 A17 0.02396 -0.00901 0.00002 0.36058 34 A18 0.01149 -0.00103 -0.00207 0.36061 35 A19 -0.02501 0.02867 -0.00257 0.36114 36 A20 0.02030 -0.02633 -0.00165 0.36204 37 A21 0.00350 -0.00270 -0.00137 0.36373 38 A22 -0.00402 -0.00168 -0.00538 0.37058 39 A23 -0.00558 0.00448 -0.00634 0.38781 40 A24 0.00090 0.00135 0.00952 0.41289 41 A25 0.02851 0.04528 -0.00042 0.44607 42 A26 0.02564 -0.05306 -0.00814 0.46784 43 A27 0.02453 -0.01362 0.000001000.00000 44 A28 0.08409 -0.01500 0.000001000.00000 45 A29 -0.00202 -0.03959 0.000001000.00000 46 A30 0.00946 0.01032 0.000001000.00000 47 D1 0.00534 -0.01169 0.000001000.00000 48 D2 -0.00507 0.02891 0.000001000.00000 49 D3 -0.08858 0.01322 0.000001000.00000 50 D4 -0.09899 0.05382 0.000001000.00000 51 D5 -0.01070 -0.07444 0.000001000.00000 52 D6 0.40480 0.46161 0.000001000.00000 53 D7 0.11098 0.00876 0.000001000.00000 54 D8 0.00119 -0.11656 0.000001000.00000 55 D9 0.41668 0.41949 0.000001000.00000 56 D10 0.12287 -0.03336 0.000001000.00000 57 D11 0.02718 0.02433 0.000001000.00000 58 D12 0.04906 0.01631 0.000001000.00000 59 D13 0.04858 -0.00627 0.000001000.00000 60 D14 0.18581 0.29669 0.000001000.00000 61 D15 0.20769 0.28868 0.000001000.00000 62 D16 0.20721 0.26610 0.000001000.00000 63 D17 -0.28471 -0.21863 0.000001000.00000 64 D18 -0.26283 -0.22664 0.000001000.00000 65 D19 -0.26331 -0.24922 0.000001000.00000 66 D20 0.04782 0.00070 0.000001000.00000 67 D21 0.03883 -0.00251 0.000001000.00000 68 D22 0.11914 0.03578 0.000001000.00000 69 D23 0.11015 0.03257 0.000001000.00000 70 D24 -0.00516 0.05861 0.000001000.00000 71 D25 -0.01415 0.05540 0.000001000.00000 72 D26 -0.01847 -0.00417 0.000001000.00000 73 D27 0.09455 -0.05812 0.000001000.00000 74 D28 -0.01072 0.00098 0.000001000.00000 75 D29 0.10230 -0.05297 0.000001000.00000 76 D30 -0.04103 0.02590 0.000001000.00000 77 D31 -0.05144 0.06650 0.000001000.00000 78 D32 0.00409 0.01430 0.000001000.00000 79 D33 0.00410 0.01976 0.000001000.00000 80 D34 0.00722 0.01249 0.000001000.00000 81 D35 0.00393 -0.01026 0.000001000.00000 82 D36 0.00394 -0.00480 0.000001000.00000 83 D37 0.00706 -0.01207 0.000001000.00000 84 D38 -0.00595 0.00965 0.000001000.00000 85 D39 -0.00594 0.01511 0.000001000.00000 86 D40 -0.00283 0.00783 0.000001000.00000 87 D41 0.03129 -0.06040 0.000001000.00000 88 D42 0.03903 -0.05525 0.000001000.00000 RFO step: Lambda0=4.568713144D-02 Lambda=-2.33806542D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03878696 RMS(Int)= 0.06158232 Iteration 2 RMS(Cart)= 0.01281570 RMS(Int)= 0.02831231 Iteration 3 RMS(Cart)= 0.00825957 RMS(Int)= 0.01068028 Iteration 4 RMS(Cart)= 0.00088897 RMS(Int)= 0.01058375 Iteration 5 RMS(Cart)= 0.00004939 RMS(Int)= 0.01058361 Iteration 6 RMS(Cart)= 0.00000198 RMS(Int)= 0.01058361 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01058361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49629 -0.00071 0.00000 -0.02364 -0.02355 2.47275 R2 2.02998 -0.00073 0.00000 -0.00028 -0.00028 2.02970 R3 2.02970 0.00041 0.00000 -0.00282 -0.00282 2.02688 R4 2.77666 0.00414 0.00000 -0.01426 -0.01863 2.75803 R5 2.05485 -0.00522 0.00000 -0.00252 -0.00252 2.05233 R6 3.97421 0.01884 0.00000 0.14442 0.14038 4.11459 R7 2.06313 -0.00290 0.00000 -0.00514 -0.00514 2.05799 R8 2.10271 -0.00276 0.00000 0.01324 0.01324 2.11595 R9 2.72893 -0.00504 0.00000 -0.02658 -0.02309 2.70584 R10 2.02360 -0.00212 0.00000 -0.00358 -0.00358 2.02002 R11 2.03455 -0.00021 0.00000 -0.00128 -0.00128 2.03326 R12 2.48780 0.00622 0.00000 -0.00026 -0.00163 2.48617 R13 2.03315 -0.00548 0.00000 -0.00140 -0.00140 2.03175 R14 2.03014 -0.00049 0.00000 -0.00167 -0.00167 2.02848 R15 2.02656 0.00007 0.00000 -0.00130 -0.00130 2.02526 R16 5.71947 0.02073 0.00000 -0.01383 -0.00990 5.70957 A1 2.10631 -0.00108 0.00000 0.00717 0.00684 2.11315 A2 2.11663 0.00029 0.00000 -0.00932 -0.00897 2.10766 A3 2.04908 0.00105 0.00000 0.00323 0.00320 2.05228 A4 2.08003 0.00502 0.00000 0.02345 0.01384 2.09386 A5 2.06792 -0.00471 0.00000 -0.02060 -0.01713 2.05079 A6 2.13255 -0.00031 0.00000 -0.00819 -0.00502 2.12753 A7 1.61445 -0.00221 0.00000 0.03531 0.03727 1.65172 A8 2.80630 -0.02977 0.00000 0.12893 0.06648 2.87278 A9 1.88845 -0.00420 0.00000 -0.03778 -0.05084 1.83762 A10 1.21526 -0.02214 0.00000 0.00145 0.01930 1.23456 A11 2.77627 0.00741 0.00000 0.01471 0.01710 2.79337 A12 1.56107 0.02930 0.00000 0.01355 -0.00207 1.55901 A13 1.75645 0.01116 0.00000 -0.02438 -0.02574 1.73071 A14 1.65716 -0.00594 0.00000 -0.04057 -0.03471 1.62246 A15 1.89174 -0.00427 0.00000 -0.02848 -0.03300 1.85874 A16 2.05686 0.00005 0.00000 0.05252 0.04749 2.10436 A17 2.02233 -0.00250 0.00000 -0.00980 -0.00740 2.01493 A18 2.00714 0.00177 0.00000 0.02038 0.01805 2.02519 A19 2.13705 0.00504 0.00000 -0.03051 -0.02393 2.11312 A20 2.05849 -0.00399 0.00000 0.01286 0.01030 2.06880 A21 2.07808 -0.00137 0.00000 0.01174 0.00677 2.08485 A22 2.12587 0.00055 0.00000 -0.00663 -0.00533 2.12054 A23 2.12240 -0.00054 0.00000 0.00113 0.00000 2.12240 A24 2.03127 0.00028 0.00000 0.00231 0.00156 2.03283 A25 1.36898 0.00913 0.00000 -0.00508 -0.00521 1.36377 A26 1.80300 -0.00891 0.00000 0.00703 0.00523 1.80823 A27 1.68499 -0.00203 0.00000 -0.00964 -0.00782 1.67717 A28 1.31898 0.00025 0.00000 0.08027 0.07713 1.39611 A29 1.73858 -0.00563 0.00000 -0.04624 -0.04080 1.69778 A30 1.74483 0.00218 0.00000 -0.00151 -0.00467 1.74016 D1 0.09940 0.00043 0.00000 0.02242 0.02426 0.12366 D2 -3.11917 0.00045 0.00000 -0.05429 -0.05456 3.10946 D3 3.07687 0.00246 0.00000 0.03060 0.03248 3.10935 D4 -0.14169 0.00248 0.00000 -0.04611 -0.04634 -0.18803 D5 1.75509 -0.00963 0.00000 -0.02690 -0.01838 1.73671 D6 2.12179 0.01567 0.00000 -0.68441 -0.69630 1.42549 D7 -1.44131 -0.00222 0.00000 0.05772 0.05476 -1.38655 D8 -1.30656 -0.00946 0.00000 0.05328 0.06450 -1.24205 D9 -0.93985 0.01585 0.00000 -0.60424 -0.61342 -1.55327 D10 1.78023 -0.00205 0.00000 0.13790 0.13764 1.91787 D11 0.00343 -0.00067 0.00000 0.05808 0.03802 0.04145 D12 2.09017 0.00010 0.00000 0.09682 0.07386 2.16403 D13 -2.12632 -0.00168 0.00000 0.09389 0.07143 -2.05489 D14 -3.01198 0.01957 0.00000 -0.20610 -0.17442 3.09679 D15 -0.92524 0.02034 0.00000 -0.16735 -0.13858 -1.06382 D16 1.14145 0.01856 0.00000 -0.17029 -0.14101 1.00045 D17 -2.99199 -0.01750 0.00000 -0.16153 -0.16000 3.13120 D18 -0.90524 -0.01673 0.00000 -0.12278 -0.12417 -1.02941 D19 1.16145 -0.01851 0.00000 -0.12572 -0.12659 1.03486 D20 -1.77614 0.00653 0.00000 0.06460 0.07084 -1.70530 D21 1.21580 0.00389 0.00000 0.01981 0.02575 1.24155 D22 2.73643 0.00703 0.00000 0.11044 0.11400 2.85043 D23 -0.55482 0.00438 0.00000 0.06565 0.06891 -0.48591 D24 0.25897 0.00737 0.00000 0.01047 0.01292 0.27189 D25 -3.03228 0.00473 0.00000 -0.03432 -0.03216 -3.06444 D26 -0.09507 -0.00154 0.00000 -0.03914 -0.03665 -0.13172 D27 3.14153 -0.00538 0.00000 0.00220 0.00353 -3.13813 D28 -3.08540 0.00134 0.00000 0.00610 0.00859 -3.07681 D29 0.15121 -0.00250 0.00000 0.04743 0.04876 0.19997 D30 -1.62371 0.00552 0.00000 0.01793 0.02192 -1.60179 D31 1.44091 0.00553 0.00000 -0.05879 -0.05690 1.38401 D32 0.03313 -0.00117 0.00000 0.00798 0.00829 0.04142 D33 2.13719 0.00053 0.00000 0.01391 0.01291 2.15010 D34 -2.06610 -0.00020 0.00000 0.00223 0.00189 -2.06421 D35 -2.04613 -0.00240 0.00000 0.00209 0.00259 -2.04354 D36 0.05793 -0.00070 0.00000 0.00803 0.00721 0.06513 D37 2.13782 -0.00143 0.00000 -0.00366 -0.00381 2.13401 D38 2.13899 -0.00042 0.00000 0.00004 0.00046 2.13945 D39 -2.04014 0.00128 0.00000 0.00598 0.00508 -2.03506 D40 0.03975 0.00055 0.00000 -0.00571 -0.00593 0.03382 D41 1.51909 -0.00826 0.00000 -0.04413 -0.03733 1.48176 D42 -1.47123 -0.00538 0.00000 0.00111 0.00791 -1.46332 Item Value Threshold Converged? Maximum Force 0.029775 0.000450 NO RMS Force 0.008874 0.000300 NO Maximum Displacement 0.199955 0.001800 NO RMS Displacement 0.053827 0.001200 NO Predicted change in Energy= 1.486512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854190 0.855094 2.830713 2 6 0 -0.313046 1.327282 1.736900 3 6 0 0.556297 0.478400 0.928354 4 6 0 -0.986088 -0.018619 -0.525901 5 6 0 -2.057391 0.773817 -0.001877 6 6 0 -2.979228 0.242726 0.772092 7 1 0 -0.583589 -0.112647 3.210028 8 1 0 -1.471247 1.476550 3.449951 9 1 0 -3.029144 -0.816438 0.939172 10 1 0 -3.786438 0.827140 1.166382 11 1 0 -0.651425 2.298840 1.388955 12 1 0 -2.000326 1.843071 -0.098852 13 1 0 0.949415 -0.252565 0.223260 14 1 0 1.546610 0.487364 1.450807 15 1 0 -0.401580 0.333362 -1.348769 16 1 0 -1.128049 -1.083641 -0.468818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308520 0.000000 3 C 2.397987 1.459488 0.000000 4 C 3.470969 2.717481 2.177346 0.000000 5 C 3.078614 2.524363 2.789977 1.431869 0.000000 6 C 3.021373 3.035727 3.546815 2.392842 1.315625 7 H 1.074071 2.077666 2.618151 3.758725 3.643385 8 H 1.072578 2.073223 3.386103 4.275314 3.571067 9 H 3.332022 3.550929 3.812101 2.637619 2.087771 10 H 3.371773 3.555290 4.363213 3.379511 2.087409 11 H 2.050410 1.086044 2.232656 3.024780 2.497369 12 H 3.297283 2.546161 3.074704 2.162624 1.075158 13 H 3.358379 2.526030 1.089039 2.088574 3.185126 14 H 2.793422 2.060493 1.119713 3.252376 3.896302 15 H 4.236169 3.243003 2.474642 1.068949 2.179410 16 H 3.836742 3.367784 2.688695 1.075957 2.128817 6 7 8 9 10 6 C 0.000000 7 H 3.436409 0.000000 8 H 3.311685 1.836041 0.000000 9 H 1.073423 3.410697 3.740167 0.000000 10 H 1.071724 3.913813 3.316102 1.823861 0.000000 11 H 3.166510 3.022612 2.365580 3.944719 3.470410 12 H 2.068307 4.096421 3.606697 3.034625 2.413116 13 H 3.997594 3.360128 4.388732 4.081594 4.948085 14 H 4.582980 2.827122 3.752669 4.785310 5.351425 15 H 3.339241 4.584178 5.047651 3.668897 4.245829 16 H 2.593447 3.843589 4.693518 2.380755 3.659507 11 12 13 14 15 11 H 0.000000 12 H 2.059327 0.000000 13 H 3.229737 3.632687 0.000000 14 H 2.848970 4.101236 1.552742 0.000000 15 H 3.379447 2.529329 2.154014 3.414204 0.000000 16 H 3.888402 3.076262 2.342118 3.647851 1.819332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427056 -1.227384 -0.266771 2 6 0 1.220258 -0.177841 0.486835 3 6 0 1.181973 1.152966 -0.111157 4 6 0 -0.992112 1.259536 -0.164371 5 6 0 -1.297109 0.008225 0.461285 6 6 0 -1.589418 -1.055777 -0.255182 7 1 0 1.682052 -1.122917 -1.304890 8 1 0 1.486972 -2.208198 0.163155 9 1 0 -1.726252 -0.995867 -1.318161 10 1 0 -1.822058 -1.995678 0.204228 11 1 0 0.935780 -0.350895 1.520573 12 1 0 -1.108079 -0.099045 1.514245 13 1 0 0.879383 2.067184 -0.619734 14 1 0 2.253808 1.440881 -0.259587 15 1 0 -1.016586 2.168565 0.397518 16 1 0 -1.268912 1.337618 -1.201178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6444647 3.1341811 2.1541125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2617993420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.370778862 A.U. after 18 cycles Convg = 0.4759D-08 -V/T = 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008803339 0.002212282 0.033203786 2 6 0.003308130 0.025493832 -0.044514905 3 6 0.055308577 -0.000655845 0.019708197 4 6 -0.025352607 -0.028363336 0.013273235 5 6 0.015371058 0.002118024 -0.015830958 6 6 -0.025798628 -0.008849340 0.001535646 7 1 -0.002961887 -0.000392010 -0.000835684 8 1 -0.004051448 -0.000832792 0.000848676 9 1 0.001220992 0.000441290 0.002924128 10 1 0.001988588 0.000544680 0.004361310 11 1 0.003089834 -0.001118842 0.003215583 12 1 -0.003972607 -0.004797044 -0.009039019 13 1 -0.009093165 0.052027820 -0.052627543 14 1 -0.023487117 -0.041296198 0.040521929 15 1 0.005808105 0.003456141 0.008089685 16 1 -0.000181164 0.000011336 -0.004834068 ------------------------------------------------------------------- Cartesian Forces: Max 0.055308577 RMS 0.020377506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022683680 RMS 0.006930684 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03751 -0.00773 0.00530 0.01175 0.02073 Eigenvalues --- 0.02089 0.02973 0.03846 0.04120 0.04923 Eigenvalues --- 0.05306 0.05710 0.06215 0.06928 0.07321 Eigenvalues --- 0.07943 0.08245 0.08493 0.08961 0.10345 Eigenvalues --- 0.11883 0.13235 0.15094 0.15765 0.16007 Eigenvalues --- 0.17302 0.17893 0.25695 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36063 0.36115 Eigenvalues --- 0.36205 0.36373 0.37020 0.39055 0.41354 Eigenvalues --- 0.44865 0.468031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D19 D17 D18 D6 D9 1 0.38900 0.37728 0.36325 -0.35158 -0.32479 D15 D14 D16 A10 R16 1 -0.20738 -0.19335 -0.18163 0.16082 -0.14507 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00600 0.00746 -0.04881 -0.03751 2 R2 0.00146 0.00034 -0.00136 -0.00773 3 R3 0.00175 0.00271 0.00060 0.00530 4 R4 -0.03894 -0.00184 0.00184 0.01175 5 R5 0.00124 0.01980 -0.00186 0.02073 6 R6 0.32049 -0.07977 0.00162 0.02089 7 R7 -0.00116 -0.00193 -0.00051 0.02973 8 R8 0.00297 0.00647 0.00490 0.03846 9 R9 -0.04281 -0.00286 -0.00611 0.04120 10 R10 -0.00411 -0.00118 -0.00314 0.04923 11 R11 -0.00274 -0.00081 0.00843 0.05306 12 R12 0.04356 -0.01196 0.00402 0.05710 13 R13 -0.00024 0.00955 -0.00390 0.06215 14 R14 0.00138 0.00009 -0.00289 0.06928 15 R15 0.00164 -0.00088 0.00073 0.07321 16 R16 -0.26335 -0.14507 0.00018 0.07943 17 A1 0.00111 -0.02472 0.00029 0.08245 18 A2 -0.00763 0.02064 0.00088 0.08493 19 A3 -0.00453 0.00102 -0.00010 0.08961 20 A4 0.00905 -0.04108 -0.00456 0.10345 21 A5 -0.02134 0.01805 -0.00082 0.11883 22 A6 0.00959 0.01917 -0.00699 0.13235 23 A7 -0.02273 -0.02029 -0.00234 0.15094 24 A8 0.04366 0.10596 0.00138 0.15765 25 A9 -0.00405 -0.06005 -0.00076 0.16007 26 A10 0.02829 0.16082 0.00361 0.17302 27 A11 0.02049 0.08927 -0.00968 0.17893 28 A12 -0.01303 -0.06526 0.01341 0.25695 29 A13 -0.08701 -0.05950 -0.00066 0.36029 30 A14 -0.03370 0.08088 -0.00012 0.36030 31 A15 -0.00830 -0.01844 0.00045 0.36030 32 A16 0.04737 -0.02184 -0.00022 0.36056 33 A17 0.01614 0.01888 0.00011 0.36058 34 A18 0.00938 0.00030 0.00336 0.36063 35 A19 -0.03200 -0.00715 -0.00378 0.36115 36 A20 0.02316 0.01800 -0.00197 0.36205 37 A21 0.00607 -0.00824 -0.00163 0.36373 38 A22 -0.00583 0.01264 -0.00124 0.37020 39 A23 -0.00742 -0.01220 -0.00171 0.39055 40 A24 0.00120 -0.00342 0.01315 0.41354 41 A25 0.02464 -0.04060 0.02439 0.44865 42 A26 0.02285 0.04015 -0.02188 0.46803 43 A27 0.02369 0.02129 0.000001000.00000 44 A28 0.09371 -0.02320 0.000001000.00000 45 A29 -0.01081 0.06497 0.000001000.00000 46 A30 0.00602 -0.01786 0.000001000.00000 47 D1 0.00777 0.00560 0.000001000.00000 48 D2 -0.01036 -0.01961 0.000001000.00000 49 D3 -0.07741 -0.01772 0.000001000.00000 50 D4 -0.09554 -0.04294 0.000001000.00000 51 D5 -0.01971 0.11823 0.000001000.00000 52 D6 0.39569 -0.35158 0.000001000.00000 53 D7 0.10131 -0.05705 0.000001000.00000 54 D8 0.00206 0.14502 0.000001000.00000 55 D9 0.41746 -0.32479 0.000001000.00000 56 D10 0.12308 -0.03026 0.000001000.00000 57 D11 0.04076 -0.10518 0.000001000.00000 58 D12 0.06795 -0.11920 0.000001000.00000 59 D13 0.06386 -0.09345 0.000001000.00000 60 D14 0.16699 -0.19335 0.000001000.00000 61 D15 0.19418 -0.20738 0.000001000.00000 62 D16 0.19009 -0.18163 0.000001000.00000 63 D17 -0.30475 0.37728 0.000001000.00000 64 D18 -0.27755 0.36325 0.000001000.00000 65 D19 -0.28164 0.38900 0.000001000.00000 66 D20 0.05298 -0.00527 0.000001000.00000 67 D21 0.03753 0.00916 0.000001000.00000 68 D22 0.13516 -0.05877 0.000001000.00000 69 D23 0.11972 -0.04435 0.000001000.00000 70 D24 -0.00172 -0.05463 0.000001000.00000 71 D25 -0.01716 -0.04021 0.000001000.00000 72 D26 -0.02252 0.04521 0.000001000.00000 73 D27 0.08671 0.07252 0.000001000.00000 74 D28 -0.00876 0.02778 0.000001000.00000 75 D29 0.10048 0.05509 0.000001000.00000 76 D30 -0.03314 -0.02102 0.000001000.00000 77 D31 -0.05127 -0.04623 0.000001000.00000 78 D32 0.00795 -0.04739 0.000001000.00000 79 D33 0.00748 -0.04395 0.000001000.00000 80 D34 0.00731 -0.03461 0.000001000.00000 81 D35 0.00527 -0.01116 0.000001000.00000 82 D36 0.00481 -0.00773 0.000001000.00000 83 D37 0.00464 0.00161 0.000001000.00000 84 D38 -0.00411 -0.03020 0.000001000.00000 85 D39 -0.00457 -0.02677 0.000001000.00000 86 D40 -0.00474 -0.01743 0.000001000.00000 87 D41 0.02234 0.10608 0.000001000.00000 88 D42 0.03611 0.08865 0.000001000.00000 RFO step: Lambda0=3.353603854D-02 Lambda=-9.32569293D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.05597718 RMS(Int)= 0.03546129 Iteration 2 RMS(Cart)= 0.01168024 RMS(Int)= 0.00696086 Iteration 3 RMS(Cart)= 0.00105140 RMS(Int)= 0.00621941 Iteration 4 RMS(Cart)= 0.00006135 RMS(Int)= 0.00621905 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00621905 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00621905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47275 0.02268 0.00000 0.05671 0.05820 2.53095 R2 2.02970 -0.00069 0.00000 -0.00108 -0.00108 2.02862 R3 2.02688 0.00234 0.00000 0.00731 0.00731 2.03419 R4 2.75803 0.00340 0.00000 -0.01298 -0.01341 2.74462 R5 2.05233 -0.00299 0.00000 0.00592 0.00592 2.05824 R6 4.11459 0.01322 0.00000 0.14453 0.14512 4.25971 R7 2.05799 -0.00413 0.00000 -0.01470 -0.01470 2.04329 R8 2.11595 -0.00220 0.00000 0.00992 0.00992 2.12587 R9 2.70584 -0.00532 0.00000 -0.03053 -0.02997 2.67587 R10 2.02002 -0.00191 0.00000 -0.00584 -0.00584 2.01418 R11 2.03326 -0.00024 0.00000 -0.00201 -0.00201 2.03126 R12 2.48617 0.02196 0.00000 0.05758 0.05626 2.54243 R13 2.03175 -0.00417 0.00000 -0.00179 -0.00179 2.02997 R14 2.02848 -0.00004 0.00000 -0.00025 -0.00025 2.02822 R15 2.02526 0.00040 0.00000 0.00022 0.00022 2.02548 R16 5.70957 0.01646 0.00000 -0.06729 -0.06787 5.64170 A1 2.11315 0.00026 0.00000 -0.00389 -0.00524 2.10791 A2 2.10766 0.00040 0.00000 0.01215 0.01339 2.12104 A3 2.05228 -0.00032 0.00000 -0.00651 -0.00654 2.04574 A4 2.09386 0.01038 0.00000 0.03940 0.03262 2.12649 A5 2.05079 -0.00536 0.00000 -0.01960 -0.01611 2.03468 A6 2.12753 -0.00475 0.00000 -0.02308 -0.02005 2.10748 A7 1.65172 0.00177 0.00000 0.02820 0.02337 1.67509 A8 2.87278 -0.00714 0.00000 0.08597 0.05147 2.92425 A9 1.83762 -0.00422 0.00000 -0.07340 -0.06724 1.77038 A10 1.23456 -0.01067 0.00000 0.09979 0.09266 1.32722 A11 2.79337 0.00208 0.00000 0.04657 0.04416 2.83754 A12 1.55901 0.01247 0.00000 -0.05116 -0.04268 1.51633 A13 1.73071 0.00360 0.00000 -0.08391 -0.08009 1.65063 A14 1.62246 -0.00472 0.00000 -0.02726 -0.02629 1.59616 A15 1.85874 -0.00138 0.00000 -0.02706 -0.02899 1.82975 A16 2.10436 0.00048 0.00000 0.02743 0.02046 2.12482 A17 2.01493 0.00020 0.00000 0.02830 0.02620 2.04112 A18 2.02519 0.00065 0.00000 0.02085 0.01847 2.04365 A19 2.11312 0.00563 0.00000 0.00084 0.00763 2.12076 A20 2.06880 -0.00459 0.00000 -0.00186 -0.00488 2.06391 A21 2.08485 -0.00119 0.00000 -0.00093 -0.00465 2.08020 A22 2.12054 -0.00029 0.00000 0.00148 0.00302 2.12356 A23 2.12240 0.00032 0.00000 0.00317 0.00282 2.12522 A24 2.03283 0.00032 0.00000 -0.00592 -0.00701 2.02582 A25 1.36377 0.00312 0.00000 -0.03858 -0.03662 1.32715 A26 1.80823 -0.00528 0.00000 0.00996 0.00832 1.81655 A27 1.67717 0.00006 0.00000 0.01925 0.01956 1.69673 A28 1.39611 0.00492 0.00000 0.07095 0.06733 1.46344 A29 1.69778 -0.00589 0.00000 -0.02491 -0.02251 1.67526 A30 1.74016 -0.00184 0.00000 -0.03701 -0.03726 1.70290 D1 0.12366 -0.00076 0.00000 -0.00488 -0.00405 0.11960 D2 3.10946 0.00060 0.00000 -0.03023 -0.02948 3.07998 D3 3.10935 0.00182 0.00000 0.00797 0.00826 3.11762 D4 -0.18803 0.00317 0.00000 -0.01738 -0.01716 -0.20519 D5 1.73671 -0.00863 0.00000 0.05914 0.06331 1.80002 D6 1.42549 0.01627 0.00000 -0.48279 -0.48796 0.93753 D7 -1.38655 -0.00153 0.00000 0.03118 0.03461 -1.35194 D8 -1.24205 -0.01007 0.00000 0.08497 0.08915 -1.15291 D9 -1.55327 0.01483 0.00000 -0.45696 -0.46212 -2.01539 D10 1.91787 -0.00298 0.00000 0.05701 0.06044 1.97832 D11 0.04145 0.00544 0.00000 -0.02438 -0.03646 0.00499 D12 2.16403 0.00547 0.00000 -0.01570 -0.02965 2.13438 D13 -2.05489 0.00415 0.00000 -0.00932 -0.02473 -2.07961 D14 3.09679 0.00957 0.00000 -0.14007 -0.11976 2.97702 D15 -1.06382 0.00960 0.00000 -0.13139 -0.11295 -1.17677 D16 1.00045 0.00827 0.00000 -0.12500 -0.10803 0.89242 D17 3.13120 -0.01499 0.00000 0.04706 0.04934 -3.10265 D18 -1.02941 -0.01496 0.00000 0.05573 0.05615 -0.97326 D19 1.03486 -0.01629 0.00000 0.06212 0.06107 1.09593 D20 -1.70530 0.00415 0.00000 0.06269 0.06420 -1.64110 D21 1.24155 0.00313 0.00000 0.05112 0.05278 1.29433 D22 2.85043 0.00739 0.00000 0.14040 0.14136 2.99179 D23 -0.48591 0.00637 0.00000 0.12882 0.12995 -0.35596 D24 0.27189 0.00473 0.00000 -0.00752 -0.00712 0.26477 D25 -3.06444 0.00371 0.00000 -0.01910 -0.01853 -3.08297 D26 -0.13172 -0.00070 0.00000 0.04909 0.05037 -0.08135 D27 -3.13813 -0.00389 0.00000 0.06101 0.06116 -3.07696 D28 -3.07681 0.00069 0.00000 0.06087 0.06189 -3.01492 D29 0.19997 -0.00250 0.00000 0.07279 0.07269 0.27266 D30 -1.60179 0.00367 0.00000 0.00523 0.00636 -1.59543 D31 1.38401 0.00502 0.00000 -0.02012 -0.01906 1.36495 D32 0.04142 0.00064 0.00000 -0.03373 -0.03607 0.00535 D33 2.15010 0.00132 0.00000 -0.02592 -0.02747 2.12263 D34 -2.06421 -0.00034 0.00000 -0.04749 -0.04789 -2.11210 D35 -2.04354 -0.00068 0.00000 -0.02252 -0.02393 -2.06748 D36 0.06513 0.00000 0.00000 -0.01471 -0.01534 0.04980 D37 2.13401 -0.00166 0.00000 -0.03628 -0.03575 2.09826 D38 2.13945 0.00104 0.00000 -0.02484 -0.02621 2.11324 D39 -2.03506 0.00172 0.00000 -0.01704 -0.01761 -2.05267 D40 0.03382 0.00006 0.00000 -0.03861 -0.03803 -0.00421 D41 1.48176 -0.00463 0.00000 0.06239 0.06446 1.54622 D42 -1.46332 -0.00324 0.00000 0.07417 0.07598 -1.38734 Item Value Threshold Converged? Maximum Force 0.022684 0.000450 NO RMS Force 0.006931 0.000300 NO Maximum Displacement 0.267770 0.001800 NO RMS Displacement 0.065880 0.001200 NO Predicted change in Energy= 1.546995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868791 0.873333 2.873907 2 6 0 -0.325791 1.306956 1.728964 3 6 0 0.525932 0.457591 0.914972 4 6 0 -1.029957 -0.004930 -0.649134 5 6 0 -2.040074 0.777158 -0.038330 6 6 0 -2.931192 0.235479 0.811722 7 1 0 -0.601619 -0.083486 3.280753 8 1 0 -1.481620 1.514057 3.484359 9 1 0 -2.957840 -0.820308 1.002911 10 1 0 -3.732669 0.810503 1.231030 11 1 0 -0.689192 2.260273 1.347609 12 1 0 -1.969561 1.846511 -0.112095 13 1 0 0.978746 -0.323190 0.319601 14 1 0 1.492944 0.496259 1.488499 15 1 0 -0.408507 0.385910 -1.421856 16 1 0 -1.150227 -1.072378 -0.610515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339319 0.000000 3 C 2.440395 1.452390 0.000000 4 C 3.634438 2.805752 2.254139 0.000000 5 C 3.140426 2.518487 2.755956 1.416008 0.000000 6 C 2.985459 2.962687 3.465791 2.409686 1.345398 7 H 1.073502 2.101775 2.676015 3.953942 3.718356 8 H 1.076447 2.111929 3.427556 4.426860 3.642009 9 H 3.276152 3.461226 3.711796 2.666612 2.116216 10 H 3.302240 3.478681 4.284872 3.391843 2.115954 11 H 2.070131 1.089176 2.216611 3.038791 2.438307 12 H 3.327909 2.526380 3.035038 2.144551 1.074211 13 H 3.371875 2.519027 1.081260 2.252693 3.232979 14 H 2.763934 2.005704 1.124962 3.344502 3.859057 15 H 4.347761 3.283723 2.517753 1.065860 2.174680 16 H 4.000775 3.437163 2.734488 1.074896 2.130729 6 7 8 9 10 6 C 0.000000 7 H 3.409511 0.000000 8 H 3.298335 1.835211 0.000000 9 H 1.073289 3.359055 3.712960 0.000000 10 H 1.071838 3.847604 3.261856 1.819874 0.000000 11 H 3.068148 3.039394 2.398016 3.841297 3.373155 12 H 2.091314 4.136130 3.644598 3.054809 2.446599 13 H 3.980190 3.365031 4.409600 4.026257 4.930861 14 H 4.483192 2.816997 3.723896 4.666757 5.241380 15 H 3.372750 4.729922 5.147353 3.719349 4.274124 16 H 2.627753 4.052265 4.854634 2.436011 3.688568 11 12 13 14 15 11 H 0.000000 12 H 1.985266 0.000000 13 H 3.242390 3.685984 0.000000 14 H 2.809503 4.046482 1.517306 0.000000 15 H 3.355885 2.507134 2.336657 3.478198 0.000000 16 H 3.892733 3.072401 2.441091 3.721940 1.826206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637844 -1.043294 -0.230367 2 6 0 1.219381 0.009977 0.483274 3 6 0 0.971456 1.302271 -0.131499 4 6 0 -1.275849 1.127549 -0.146887 5 6 0 -1.293742 -0.152431 0.458431 6 6 0 -1.338017 -1.277788 -0.277576 7 1 0 1.907664 -0.934406 -1.263686 8 1 0 1.840953 -1.992958 0.233985 9 1 0 -1.435626 -1.248868 -1.346026 10 1 0 -1.410541 -2.246200 0.176026 11 1 0 0.906988 -0.188518 1.507634 12 1 0 -1.078006 -0.221404 1.508493 13 1 0 0.648811 2.140837 -0.733024 14 1 0 2.018469 1.694178 -0.256841 15 1 0 -1.376312 2.020445 0.426437 16 1 0 -1.548836 1.179194 -1.185257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5592596 3.1173416 2.1261930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9021271915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RHF) = -231.355073958 A.U. after 129 cycles Convg = 0.1137D-02 -V/T = 2.0016 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G09W\l502.exe at Fri Nov 29 16:40:04 2013. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1