Entering Link 1 = C:\G09W\l1.exe PID= 3649. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %chk=D:\mod3\pt2\azr07_boat_qst_fail.chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- boat frequency analysis and optimization ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95647 -0.21875 -0.14664 C 1.87026 0.45397 0.16935 C 0.54402 -0.17021 0.52736 C -0.544 0.17016 -0.52729 C -1.87024 -0.45397 -0.16924 C -2.95648 0.2188 0.14657 H 2.97532 -1.29321 -0.15463 H 3.87296 0.2751 -0.40796 H 1.8901 1.53072 0.16608 H 0.21022 0.19642 1.49306 H 0.64938 -1.24727 0.60152 H -0.64933 1.24723 -0.60148 H -0.21018 -0.1965 -1.49297 H -1.89013 -1.53072 -0.16606 H -3.87311 -0.27503 0.40746 H -2.97538 1.29325 0.15426 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.544 0.17016 -0.52729 C -1.87024 -0.45397 -0.16924 C -2.95648 0.2188 0.14657 C 2.95647 -0.21875 -0.14664 C 1.87026 0.45397 0.16935 C 0.54402 -0.17021 0.52736 H -0.64933 1.24723 -0.60148 H -0.21018 -0.1965 -1.49297 H -1.89013 -1.53072 -0.16606 H -3.87311 -0.27503 0.40746 H -2.97538 1.29325 0.15426 H 2.97532 -1.29321 -0.15463 H 3.87296 0.2751 -0.40796 H 1.8901 1.53072 0.16608 H 0.21022 0.19642 1.49306 H 0.64938 -1.24727 0.60152 Iteration 1 RMS(Cart)= 0.14884727 RMS(Int)= 0.64609357 Iteration 2 RMS(Cart)= 0.13965458 RMS(Int)= 0.56976384 Iteration 3 RMS(Cart)= 0.11941498 RMS(Int)= 0.49937225 Iteration 4 RMS(Cart)= 0.09301275 RMS(Int)= 0.43546846 Iteration 5 RMS(Cart)= 0.08131480 RMS(Int)= 0.37643841 Iteration 6 RMS(Cart)= 0.07500073 RMS(Int)= 0.32161520 Iteration 7 RMS(Cart)= 0.07114933 RMS(Int)= 0.27089257 Iteration 8 RMS(Cart)= 0.06736322 RMS(Int)= 0.22515610 Iteration 9 RMS(Cart)= 0.06212784 RMS(Int)= 0.18619034 Iteration 10 RMS(Cart)= 0.05574309 RMS(Int)= 0.15480032 Iteration 11 RMS(Cart)= 0.05038712 RMS(Int)= 0.13182523 Iteration 12 RMS(Cart)= 0.03394407 RMS(Int)= 0.11762048 Iteration 13 RMS(Cart)= 0.02797292 RMS(Int)= 0.10779554 Iteration 14 RMS(Cart)= 0.02666218 RMS(Int)= 0.10121219 Iteration 15 RMS(Cart)= 0.02579723 RMS(Int)= 0.09771248 Iteration 16 RMS(Cart)= 0.01918199 RMS(Int)= 0.09696918 Iteration 17 RMS(Cart)= 0.00078072 RMS(Int)= 0.09697462 Iteration 18 RMS(Cart)= 0.00021897 RMS(Int)= 0.09697557 Iteration 19 RMS(Cart)= 0.00006733 RMS(Int)= 0.09697542 Iteration 20 RMS(Cart)= 0.00002302 RMS(Int)= 0.09697522 Iteration 21 RMS(Cart)= 0.00000825 RMS(Int)= 0.09697511 Iteration 22 RMS(Cart)= 0.00000303 RMS(Int)= 0.09697506 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.09697504 Iteration 24 RMS(Cart)= 0.00000042 RMS(Int)= 0.09697503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3753 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.3753 1.5089 1.3161 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 3.7718 1.553 5.9364 estimate D2E/DX2 ! ! R7 R(3,10) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R8 R(3,11) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.3753 1.5089 1.3162 estimate D2E/DX2 ! ! R10 R(4,12) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R11 R(4,13) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.3753 1.3161 1.5089 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R15 R(6,16) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(1,6) 3.7719 5.9364 1.553 estimate D2E/DX2 ! ! A1 A(2,1,7) 129.7887 121.8231 109.9744 estimate D2E/DX2 ! ! A2 A(2,1,8) 112.378 121.8672 109.9792 estimate D2E/DX2 ! ! A3 A(7,1,8) 113.4313 116.3095 107.7218 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.0493 124.815 124.8148 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.4373 119.6768 115.4997 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.4379 115.5 119.6776 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.8112 111.3456 29.3566 estimate D2E/DX2 ! ! A8 A(2,3,10) 112.3732 109.977 121.8668 estimate D2E/DX2 ! ! A9 A(2,3,11) 129.7868 109.9742 121.8234 estimate D2E/DX2 ! ! A10 A(4,3,10) 137.3321 108.3405 145.9652 estimate D2E/DX2 ! ! A11 A(4,3,11) 99.7285 109.395 95.254 estimate D2E/DX2 ! ! A12 A(10,3,11) 113.4323 107.722 116.3095 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.8197 111.3448 29.3587 estimate D2E/DX2 ! ! A14 A(3,4,12) 99.726 109.3952 95.2519 estimate D2E/DX2 ! ! A15 A(3,4,13) 137.3189 108.3388 145.954 estimate D2E/DX2 ! ! A16 A(5,4,12) 129.7888 109.9744 121.8231 estimate D2E/DX2 ! ! A17 A(5,4,13) 112.378 109.9792 121.8672 estimate D2E/DX2 ! ! A18 A(12,4,13) 113.4313 107.7218 116.3095 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.0493 124.8148 124.815 estimate D2E/DX2 ! ! A20 A(4,5,14) 119.4373 115.4997 119.6768 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.4379 119.6776 115.5 estimate D2E/DX2 ! ! A22 A(5,6,15) 112.3732 121.8668 109.977 estimate D2E/DX2 ! ! A23 A(5,6,16) 129.7868 121.8234 109.9742 estimate D2E/DX2 ! ! A24 A(15,6,16) 113.4323 116.3095 107.722 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.8197 29.3587 111.3448 estimate D2E/DX2 ! ! A26 A(6,1,7) 99.726 95.2519 109.3952 estimate D2E/DX2 ! ! A27 A(6,1,8) 137.3189 145.954 108.3388 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.8112 29.3566 111.3456 estimate D2E/DX2 ! ! A29 A(1,6,15) 137.3321 145.9652 108.3405 estimate D2E/DX2 ! ! A30 A(1,6,16) 99.7284 95.254 109.395 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -3.5232 -1.0846 -6.7314 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 179.6559 -179.9958 174.2984 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -158.017 179.0852 -125.2054 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 25.1621 0.174 55.8244 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -69.019 -114.6841 -26.8422 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 158.0087 125.2146 -179.1159 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 3.5308 6.7418 1.0912 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 107.8019 64.2678 152.0879 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -25.1703 -55.8335 -0.1857 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -179.6483 -174.3063 -179.9786 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.9912 -179.9975 -179.9833 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -48.0429 -58.2348 -23.5433 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 93.3089 58.9379 135.0548 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -93.3186 -58.9341 -135.0758 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 38.6297 62.8286 21.3642 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 179.9815 -179.9987 179.9623 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 48.0617 58.2396 23.5766 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -179.99 -179.9977 -179.9834 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -38.6382 -62.825 -21.3854 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 69.0299 114.6944 26.8491 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -107.791 -64.2758 -152.0621 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -3.5232 -6.7314 -1.0846 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 179.6559 174.2984 -179.9958 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -158.017 -125.2054 179.0852 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 25.162 55.8244 0.174 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 158.0087 -179.1159 125.2146 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 3.5308 1.0912 6.7418 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -25.1704 -0.1857 -55.8335 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.6483 -179.9786 -174.3063 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 69.0299 26.8491 114.6944 estimate D2E/DX2 ! ! D31 D(6,1,2,9) -107.791 -152.0621 -64.2758 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -179.9912 -179.9833 -179.9975 estimate D2E/DX2 ! ! D33 D(2,1,6,15) -93.3186 -135.0758 -58.9341 estimate D2E/DX2 ! ! D34 D(2,1,6,16) 48.0617 23.5766 58.2396 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -48.0429 -23.5433 -58.2348 estimate D2E/DX2 ! ! D36 D(7,1,6,15) 38.6297 21.3642 62.8286 estimate D2E/DX2 ! ! D37 D(7,1,6,16) -179.99 -179.9834 -179.9977 estimate D2E/DX2 ! ! D38 D(8,1,6,5) 93.3089 135.0548 58.9379 estimate D2E/DX2 ! ! D39 D(8,1,6,15) 179.9815 179.9623 -179.9987 estimate D2E/DX2 ! ! D40 D(8,1,6,16) -38.6382 -21.3854 -62.825 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -69.019 -26.8422 -114.6841 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 107.8019 152.0879 64.2678 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 1.865541 -0.198332 -0.191569 2 6 0 1.262739 0.480704 0.841348 3 6 0 0.534710 -0.185759 1.799046 4 6 0 -0.534548 0.185651 -1.798953 5 6 0 -1.262802 -0.480704 -0.841355 6 6 0 -1.865782 0.198439 0.191392 7 1 0 1.917362 -1.259539 -0.383672 8 1 0 2.682049 0.357168 -0.627428 9 1 0 1.319301 1.555709 0.872364 10 1 0 0.447454 0.378289 2.715275 11 1 0 0.370920 -1.244938 1.929648 12 1 0 -0.370569 1.244802 -1.929565 13 1 0 -0.446964 -0.378462 -2.715110 14 1 0 -1.319402 -1.555708 -0.872313 15 1 0 -2.682481 -0.356996 0.626974 16 1 0 -1.917664 1.259673 0.383316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375273 0.000000 3 C 2.394539 1.375277 0.000000 4 C 2.914027 3.207566 3.771850 0.000000 5 C 3.207566 3.183418 3.207765 1.375273 0.000000 6 C 3.771850 3.207765 2.914536 2.394539 1.375277 7 H 1.079699 2.226578 2.798033 3.178593 3.305979 8 H 1.079463 2.046217 3.285363 3.427592 4.038520 9 H 2.122967 1.076938 2.122977 3.528420 3.708243 10 H 3.285301 2.046163 1.079462 4.623817 4.038869 11 H 2.798006 2.226562 1.079697 4.094987 3.306290 12 H 3.178593 3.305980 4.094945 1.079699 2.226578 13 H 3.427592 4.038520 4.623681 1.079463 2.046217 14 H 3.528420 3.708243 3.528549 2.122967 1.076938 15 H 4.623818 4.038869 3.428322 3.285301 2.046163 16 H 4.094986 3.306290 3.179262 2.798005 2.226562 6 7 8 9 10 6 C 0.000000 7 H 4.094945 0.000000 8 H 4.623681 1.804967 0.000000 9 H 3.528549 3.140210 2.354349 0.000000 10 H 3.428322 3.800865 4.020885 2.354306 0.000000 11 H 3.179262 2.782651 3.800881 3.140207 1.804974 12 H 2.798034 3.727753 3.435395 3.286812 4.795263 13 H 3.285363 3.435395 3.832792 4.441923 5.555334 14 H 2.122977 3.286811 4.441923 4.437068 4.442175 15 H 1.079462 4.795263 5.555334 4.442175 3.833816 16 H 1.079697 4.652110 4.795152 3.287058 3.436373 11 12 13 14 15 11 H 0.000000 12 H 4.652111 0.000000 13 H 4.795153 1.804966 0.000000 14 H 3.287058 3.140211 2.354348 0.000000 15 H 3.436373 3.800866 4.020885 2.354306 0.000000 16 H 3.728517 2.782651 3.800880 3.140206 1.804974 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 -1.437400 1.197267 0.238262 2 6 0 -1.532034 -0.000023 -0.431751 3 6 0 -1.437639 -1.197272 0.238377 4 6 0 1.437400 1.197267 -0.238262 5 6 0 1.532034 -0.000023 0.431751 6 6 0 1.437639 -1.197272 -0.238377 7 1 0 -1.339691 1.391379 1.295864 8 1 0 -1.891605 2.010502 -0.307252 9 1 0 -1.630772 -0.000058 -1.504153 10 1 0 -1.892155 -2.010383 -0.307062 11 1 0 -1.340080 -1.391271 1.296011 12 1 0 1.339691 1.391380 -1.295864 13 1 0 1.891605 2.010502 0.307253 14 1 0 1.630772 -0.000058 1.504153 15 1 0 1.892154 -2.010384 0.307062 16 1 0 1.340080 -1.391270 -1.296012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5198113 2.5085937 1.8347259 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 213.0251971367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.525377564 A.U. after 11 cycles Convg = 0.5791D-08 -V/T = 2.0029 ********************************************************************** 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 -- -11.17285 -11.17244 -11.17226 -11.17202 -11.16726 Alpha occ. eigenvalues -- -11.16700 -1.07236 -1.05762 -0.91258 -0.89755 Alpha occ. eigenvalues -- -0.75133 -0.74908 -0.64122 -0.63804 -0.60927 Alpha occ. eigenvalues -- -0.60333 -0.51825 -0.51117 -0.50313 -0.49744 Alpha occ. eigenvalues -- -0.44217 -0.35058 -0.21811 Alpha virt. eigenvalues -- 0.05409 0.20318 0.25492 0.28677 0.29361 Alpha virt. eigenvalues -- 0.31805 0.32079 0.32636 0.34471 0.37955 Alpha virt. eigenvalues -- 0.38340 0.39921 0.41975 0.52419 0.52878 Alpha virt. eigenvalues -- 0.58922 0.60195 0.85909 0.87640 0.91537 Alpha virt. eigenvalues -- 0.91747 0.96541 0.99679 1.03399 1.04383 Alpha virt. eigenvalues -- 1.05690 1.10069 1.10928 1.14083 1.14272 Alpha virt. eigenvalues -- 1.18455 1.24768 1.28130 1.30301 1.34086 Alpha virt. eigenvalues -- 1.34196 1.34437 1.39167 1.40389 1.40797 Alpha virt. eigenvalues -- 1.40939 1.48438 1.49780 1.57702 1.63397 Alpha virt. eigenvalues -- 1.68629 1.80709 1.82278 2.00956 2.11776 Alpha virt. eigenvalues -- 2.15268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277033 0.433527 -0.115201 0.066451 -0.005897 -0.004477 2 C 0.433527 5.213084 0.433597 -0.005897 -0.015585 -0.005890 3 C -0.115201 0.433597 5.276999 -0.004477 -0.005890 0.066394 4 C 0.066451 -0.005897 -0.004477 5.277033 0.433527 -0.115201 5 C -0.005897 -0.015585 -0.005890 0.433527 5.213084 0.433596 6 C -0.004477 -0.005890 0.066394 -0.115201 0.433596 5.276999 7 H 0.392489 -0.035059 -0.000541 -0.000938 0.000037 0.000057 8 H 0.386333 -0.063117 0.004277 0.000329 0.000024 -0.000006 9 H -0.037979 0.410429 -0.037974 0.000087 0.000083 0.000087 10 H 0.004278 -0.063125 0.386332 -0.000006 0.000024 0.000328 11 H -0.000541 -0.035062 0.392489 0.000057 0.000037 -0.000937 12 H -0.000938 0.000037 0.000057 0.392489 -0.035059 -0.000541 13 H 0.000329 0.000024 -0.000006 0.386333 -0.063117 0.004277 14 H 0.000087 0.000083 0.000087 -0.037979 0.410429 -0.037974 15 H -0.000006 0.000024 0.000328 0.004278 -0.063125 0.386332 16 H 0.000057 0.000037 -0.000937 -0.000541 -0.035063 0.392489 7 8 9 10 11 12 1 C 0.392489 0.386333 -0.037979 0.004278 -0.000541 -0.000938 2 C -0.035059 -0.063117 0.410429 -0.063125 -0.035062 0.000037 3 C -0.000541 0.004277 -0.037974 0.386332 0.392489 0.000057 4 C -0.000938 0.000329 0.000087 -0.000006 0.000057 0.392489 5 C 0.000037 0.000024 0.000083 0.000024 0.000037 -0.035059 6 C 0.000057 -0.000006 0.000087 0.000328 -0.000937 -0.000541 7 H 0.452801 -0.027722 0.001435 0.000018 0.000883 0.000010 8 H -0.027722 0.506162 -0.003160 -0.000140 0.000018 0.000020 9 H 0.001435 -0.003160 0.437170 -0.003162 0.001435 0.000085 10 H 0.000018 -0.000140 -0.003162 0.506178 -0.027724 0.000000 11 H 0.000883 0.000018 0.001435 -0.027724 0.452817 0.000001 12 H 0.000010 0.000020 0.000085 0.000000 0.000001 0.452800 13 H 0.000020 -0.000001 0.000000 0.000000 0.000000 -0.027722 14 H 0.000085 0.000000 0.000003 0.000000 0.000085 0.001435 15 H 0.000000 0.000000 0.000000 -0.000001 0.000020 0.000018 16 H 0.000001 0.000000 0.000085 0.000020 0.000010 0.000883 13 14 15 16 1 C 0.000329 0.000087 -0.000006 0.000057 2 C 0.000024 0.000083 0.000024 0.000037 3 C -0.000006 0.000087 0.000328 -0.000937 4 C 0.386333 -0.037979 0.004278 -0.000541 5 C -0.063117 0.410429 -0.063125 -0.035063 6 C 0.004277 -0.037974 0.386332 0.392489 7 H 0.000020 0.000085 0.000000 0.000001 8 H -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 0.000085 10 H 0.000000 0.000000 -0.000001 0.000020 11 H 0.000000 0.000085 0.000020 0.000010 12 H -0.027722 0.001435 0.000018 0.000883 13 H 0.506163 -0.003160 -0.000140 0.000018 14 H -0.003160 0.437170 -0.003162 0.001435 15 H -0.000140 -0.003162 0.506178 -0.027724 16 H 0.000018 0.001435 -0.027724 0.452817 Mulliken atomic charges: 1 1 C -0.395542 2 C -0.267105 3 C -0.395534 4 C -0.395542 5 C -0.267105 6 C -0.395534 7 H 0.216426 8 H 0.196986 9 H 0.231375 10 H 0.196982 11 H 0.216413 12 H 0.216426 13 H 0.196986 14 H 0.231375 15 H 0.196982 16 H 0.216413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017870 2 C -0.035730 3 C 0.017861 4 C 0.017870 5 C -0.035730 6 C 0.017861 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 720.3532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5444 YY= -37.9693 ZZ= -34.8813 XY= 0.0000 XZ= 0.9259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7461 YY= -0.1710 ZZ= 2.9171 XY= 0.0000 XZ= 0.9259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0052 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0042 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -623.7392 YYYY= -325.2159 ZZZZ= -90.0958 XXXY= 0.0000 XXXZ= 10.9213 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.8244 ZZZY= 0.0000 XXYY= -133.0553 XXZZ= -105.1843 YYZZ= -65.5229 XXYZ= 0.0000 YYXZ= 0.1074 ZZXY= 0.0000 N-N= 2.130251971367D+02 E-N=-9.639576596630D+02 KE= 2.308506727360D+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 0.010203983 0.026479451 -0.022617610 2 6 -0.007402767 -0.047456101 -0.004620764 3 6 -0.016771212 0.026753807 0.017833490 4 6 0.016847456 -0.026737268 -0.017836253 5 6 0.007377636 0.047456340 0.004658346 6 6 -0.010230654 -0.026496462 0.022546240 7 1 -0.009444970 0.005686558 0.012891351 8 1 -0.007161489 -0.002895674 -0.016911413 9 1 0.007793734 -0.004579108 0.005240733 10 1 -0.018398722 -0.002788959 -0.000125086 11 1 0.008321893 0.005518005 -0.013706659 12 1 -0.008338489 -0.005517102 0.013702770 13 1 0.018381333 0.002788760 0.000132809 14 1 -0.007793626 0.004579107 -0.005240894 15 1 0.007160996 0.002896042 0.016930431 16 1 0.009454898 -0.005687397 -0.012877492 ------------------------------------------------------------------- Cartesian Forces: Max 0.047456340 RMS 0.016248849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035079759 RMS 0.011291223 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. LST/QST climbing along tangent vector Eigenvalues --- 0.00495 0.01025 0.01063 0.01950 0.02139 Eigenvalues --- 0.02141 0.02215 0.02244 0.02418 0.02418 Eigenvalues --- 0.02995 0.03430 0.03450 0.03500 0.06790 Eigenvalues --- 0.07066 0.10175 0.10347 0.10470 0.10831 Eigenvalues --- 0.11309 0.12098 0.13344 0.13515 0.15965 Eigenvalues --- 0.15973 0.16747 0.21526 0.36031 0.36031 Eigenvalues --- 0.36031 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.44723 0.46908 Eigenvalues --- 0.49976 0.499761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D16 D33 D14 D38 1 0.26036 0.26036 0.23461 0.23461 0.23458 D13 D36 D15 D40 D19 1 0.23458 0.22990 0.22990 0.22987 0.22987 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03933 0.03933 0.00000 0.01950 2 R2 0.00141 0.00141 -0.01871 0.01025 3 R3 0.00170 0.00170 0.00000 0.01063 4 R4 -0.03933 -0.03933 0.00000 0.00495 5 R5 0.00000 0.00000 0.00710 0.02139 6 R6 0.64253 0.64253 -0.00877 0.02141 7 R7 -0.00170 -0.00170 0.00000 0.02215 8 R8 -0.00141 -0.00141 0.00000 0.02244 9 R9 -0.03933 -0.03933 -0.00516 0.02418 10 R10 -0.00141 -0.00141 0.00000 0.02418 11 R11 -0.00170 -0.00170 0.00927 0.02995 12 R12 0.03933 0.03933 0.00000 0.03430 13 R13 0.00000 0.00000 0.00002 0.03450 14 R14 0.00170 0.00170 0.00000 0.03500 15 R15 0.00141 0.00141 0.00002 0.06790 16 R16 -0.64253 -0.64253 -0.01348 0.07066 17 A1 -0.00507 -0.00507 0.00000 0.10175 18 A2 -0.01267 -0.01267 0.00000 0.10347 19 A3 -0.00794 -0.00794 -0.00492 0.10470 20 A4 0.00000 0.00000 0.00000 0.10831 21 A5 -0.00385 -0.00385 0.00000 0.11309 22 A6 0.00385 0.00385 0.00000 0.12098 23 A7 -0.08515 -0.08515 -0.02030 0.13344 24 A8 0.01268 0.01268 0.00000 0.13515 25 A9 0.00507 0.00507 0.00000 0.15965 26 A10 0.02186 0.02186 0.00000 0.15973 27 A11 -0.00061 -0.00061 0.00002 0.16747 28 A12 0.00793 0.00793 0.03553 0.21526 29 A13 -0.08514 -0.08514 0.00000 0.36031 30 A14 -0.00062 -0.00062 -0.00589 0.36031 31 A15 0.02186 0.02186 0.00000 0.36031 32 A16 0.00507 0.00507 -0.00589 0.36031 33 A17 0.01267 0.01267 0.00000 0.36059 34 A18 0.00794 0.00794 -0.00006 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00385 0.00385 -0.00005 0.36059 37 A21 -0.00385 -0.00385 0.00000 0.36367 38 A22 -0.01268 -0.01268 -0.00284 0.36367 39 A23 -0.00507 -0.00507 0.01601 0.44723 40 A24 -0.00793 -0.00793 0.00000 0.46908 41 A25 0.08514 0.08514 0.00001 0.49976 42 A26 0.00062 0.00062 0.00001 0.49976 43 A27 -0.02186 -0.02186 0.000001000.00000 44 A28 0.08515 0.08515 0.000001000.00000 45 A29 -0.02186 -0.02186 0.000001000.00000 46 A30 0.00061 0.00061 0.000001000.00000 47 D1 -0.01415 -0.01415 0.000001000.00000 48 D2 -0.01429 -0.01429 0.000001000.00000 49 D3 0.05879 0.05879 0.000001000.00000 50 D4 0.05865 0.05865 0.000001000.00000 51 D5 0.08429 0.08429 0.000001000.00000 52 D6 0.05874 0.05874 0.000001000.00000 53 D7 -0.01415 -0.01415 0.000001000.00000 54 D8 0.08419 0.08419 0.000001000.00000 55 D9 0.05864 0.05864 0.000001000.00000 56 D10 -0.01425 -0.01425 0.000001000.00000 57 D11 0.00003 0.00003 0.000001000.00000 58 D12 0.03926 0.03926 0.000001000.00000 59 D13 0.09115 0.09115 0.000001000.00000 60 D14 -0.09118 -0.09118 0.000001000.00000 61 D15 -0.05194 -0.05194 0.000001000.00000 62 D16 -0.00005 -0.00005 0.000001000.00000 63 D17 -0.03922 -0.03922 0.000001000.00000 64 D18 0.00002 0.00002 0.000001000.00000 65 D19 0.05191 0.05191 0.000001000.00000 66 D20 -0.08429 -0.08429 0.000001000.00000 67 D21 -0.08414 -0.08414 0.000001000.00000 68 D22 0.01415 0.01415 0.000001000.00000 69 D23 0.01429 0.01429 0.000001000.00000 70 D24 -0.05879 -0.05879 0.000001000.00000 71 D25 -0.05865 -0.05865 0.000001000.00000 72 D26 -0.05874 -0.05874 0.000001000.00000 73 D27 0.01415 0.01415 0.000001000.00000 74 D28 -0.05864 -0.05864 0.000001000.00000 75 D29 0.01425 0.01425 0.000001000.00000 76 D30 0.08429 0.08429 0.000001000.00000 77 D31 0.08414 0.08414 0.000001000.00000 78 D32 -0.00003 -0.00003 0.000001000.00000 79 D33 0.09118 0.09118 0.000001000.00000 80 D34 0.03922 0.03922 0.000001000.00000 81 D35 -0.03926 -0.03926 0.000001000.00000 82 D36 0.05194 0.05194 0.000001000.00000 83 D37 -0.00002 -0.00002 0.000001000.00000 84 D38 -0.09115 -0.09115 0.000001000.00000 85 D39 0.00005 0.00005 0.000001000.00000 86 D40 -0.05191 -0.05191 0.000001000.00000 87 D41 -0.08429 -0.08429 0.000001000.00000 88 D42 -0.08419 -0.08419 0.000001000.00000 RFO step: Lambda0=1.950451457D-02 Lambda=-2.53268966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.06054408 RMS(Int)= 0.00112753 Iteration 2 RMS(Cart)= 0.00165673 RMS(Int)= 0.00033162 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00033162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59889 0.01532 0.00000 0.00291 0.00231 2.60120 R2 2.04033 -0.00834 0.00000 -0.00485 -0.00485 2.03548 R3 2.03989 -0.00008 0.00000 -0.00018 -0.00018 2.03971 R4 2.59890 0.01529 0.00000 0.00914 0.00858 2.60748 R5 2.03512 -0.00401 0.00000 -0.00226 -0.00226 2.03286 R6 7.12776 -0.02423 0.00000 -0.20685 -0.20663 6.92113 R7 2.03989 -0.00008 0.00000 0.00009 0.00009 2.03998 R8 2.04033 -0.00833 0.00000 -0.00463 -0.00463 2.03570 R9 2.59889 0.01532 0.00000 0.00915 0.00860 2.60749 R10 2.04033 -0.00834 0.00000 -0.00463 -0.00463 2.03571 R11 2.03989 -0.00008 0.00000 0.00009 0.00009 2.03998 R12 2.59890 0.01529 0.00000 0.00290 0.00229 2.60119 R13 2.03512 -0.00401 0.00000 -0.00226 -0.00226 2.03286 R14 2.03989 -0.00008 0.00000 -0.00018 -0.00018 2.03971 R15 2.04033 -0.00833 0.00000 -0.00485 -0.00485 2.03548 R16 7.12776 -0.02423 0.00000 -0.10490 -0.10425 7.02351 A1 2.26524 -0.01510 0.00000 -0.02347 -0.02372 2.24153 A2 1.96137 0.01610 0.00000 0.02830 0.02851 1.98988 A3 1.97975 0.00306 0.00000 0.00655 0.00636 1.98611 A4 2.11271 0.03508 0.00000 0.03044 0.02983 2.14254 A5 2.08457 -0.01762 0.00000 -0.01538 -0.01517 2.06940 A6 2.08458 -0.01762 0.00000 -0.01599 -0.01577 2.06882 A7 0.97409 -0.01436 0.00000 -0.00815 -0.00908 0.96500 A8 1.96128 0.01612 0.00000 0.02631 0.02693 1.98821 A9 2.26521 -0.01511 0.00000 -0.02427 -0.02443 2.24078 A10 2.39690 0.00182 0.00000 -0.00694 -0.00669 2.39020 A11 1.74059 -0.00428 0.00000 -0.01015 -0.01011 1.73048 A12 1.97977 0.00305 0.00000 0.00529 0.00496 1.98473 A13 0.97424 -0.01434 0.00000 -0.00812 -0.00905 0.96519 A14 1.74055 -0.00428 0.00000 -0.01015 -0.01010 1.73045 A15 2.39667 0.00182 0.00000 -0.00694 -0.00669 2.38998 A16 2.26524 -0.01510 0.00000 -0.02427 -0.02443 2.24081 A17 1.96137 0.01610 0.00000 0.02629 0.02691 1.98827 A18 1.97975 0.00306 0.00000 0.00529 0.00496 1.98471 A19 2.11271 0.03508 0.00000 0.03044 0.02983 2.14254 A20 2.08457 -0.01762 0.00000 -0.01599 -0.01576 2.06881 A21 2.08458 -0.01762 0.00000 -0.01538 -0.01517 2.06941 A22 1.96128 0.01612 0.00000 0.02833 0.02854 1.98982 A23 2.26521 -0.01511 0.00000 -0.02346 -0.02371 2.24150 A24 1.97977 0.00305 0.00000 0.00655 0.00636 1.98613 A25 0.97424 -0.01434 0.00000 -0.02162 -0.02225 0.95199 A26 1.74055 -0.00428 0.00000 -0.01025 -0.01030 1.73025 A27 2.39667 0.00182 0.00000 -0.00347 -0.00324 2.39343 A28 0.97409 -0.01436 0.00000 -0.02166 -0.02228 0.95181 A29 2.39690 0.00182 0.00000 -0.00348 -0.00324 2.39366 A30 1.74059 -0.00428 0.00000 -0.01025 -0.01030 1.73028 D1 -0.06149 0.00007 0.00000 -0.01907 -0.01923 -0.08072 D2 3.13559 0.00409 0.00000 0.00107 0.00119 3.13678 D3 -2.75792 -0.01332 0.00000 -0.05448 -0.05486 -2.81278 D4 0.43916 -0.00931 0.00000 -0.03434 -0.03444 0.40472 D5 -1.20461 0.00777 0.00000 0.02301 0.02352 -1.18109 D6 2.75777 0.01333 0.00000 0.04519 0.04572 2.80349 D7 0.06162 -0.00008 0.00000 0.02129 0.02131 0.08293 D8 1.88150 0.00375 0.00000 0.00289 0.00311 1.88461 D9 -0.43931 0.00932 0.00000 0.02507 0.02532 -0.41399 D10 -3.13545 -0.00409 0.00000 0.00117 0.00091 -3.13455 D11 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D12 -0.83851 -0.01044 0.00000 -0.01997 -0.01985 -0.85836 D13 1.62855 -0.00911 0.00000 -0.03945 -0.03899 1.58955 D14 -1.62872 0.00911 0.00000 0.03947 0.03901 -1.58970 D15 0.67422 -0.00133 0.00000 0.01950 0.01916 0.69338 D16 3.14127 0.00000 0.00000 0.00002 0.00002 3.14129 D17 0.83883 0.01044 0.00000 0.01995 0.01983 0.85866 D18 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14144 D19 -0.67436 0.00133 0.00000 -0.01950 -0.01917 -0.69353 D20 1.20480 -0.00776 0.00000 -0.02300 -0.02350 1.18130 D21 -1.88131 -0.00374 0.00000 -0.00288 -0.00310 -1.88441 D22 -0.06149 0.00007 0.00000 -0.02132 -0.02134 -0.08283 D23 3.13559 0.00409 0.00000 -0.00120 -0.00094 3.13465 D24 -2.75792 -0.01332 0.00000 -0.04515 -0.04568 -2.80359 D25 0.43916 -0.00931 0.00000 -0.02503 -0.02528 0.41388 D26 2.75777 0.01333 0.00000 0.05451 0.05489 2.81267 D27 0.06162 -0.00008 0.00000 0.01904 0.01920 0.08083 D28 -0.43931 0.00932 0.00000 0.03437 0.03447 -0.40483 D29 -3.13545 -0.00409 0.00000 -0.00110 -0.00122 -3.13667 D30 1.20480 -0.00776 0.00000 -0.03637 -0.03644 1.16836 D31 -1.88131 -0.00374 0.00000 -0.01623 -0.01602 -1.89733 D32 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D33 -1.62872 0.00911 0.00000 0.02500 0.02470 -1.60401 D34 0.83884 0.01044 0.00000 0.01372 0.01351 0.85234 D35 -0.83851 -0.01044 0.00000 -0.01374 -0.01353 -0.85203 D36 0.67421 -0.00133 0.00000 0.01125 0.01117 0.68539 D37 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14144 D38 1.62855 -0.00911 0.00000 -0.02498 -0.02469 1.60386 D39 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D40 -0.67436 0.00133 0.00000 -0.01127 -0.01118 -0.68555 D41 -1.20461 0.00777 0.00000 0.03639 0.03646 -1.16815 D42 1.88150 0.00375 0.00000 0.01625 0.01604 1.89754 Item Value Threshold Converged? Maximum Force 0.035080 0.000450 NO RMS Force 0.011291 0.000300 NO Maximum Displacement 0.200560 0.001800 NO RMS Displacement 0.061634 0.001200 NO Predicted change in Energy=-2.077033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.832960 -0.189970 -0.239022 2 6 0 1.228227 0.470782 0.806178 3 6 0 0.471168 -0.176823 1.760834 4 6 0 -0.470965 0.176726 -1.760717 5 6 0 -1.228282 -0.470782 -0.806194 6 6 0 -1.833235 0.190066 0.238812 7 1 0 1.871817 -1.249615 -0.428363 8 1 0 2.631616 0.365544 -0.706556 9 1 0 1.291892 1.544041 0.842000 10 1 0 0.341351 0.386465 2.672534 11 1 0 0.303940 -1.234594 1.877526 12 1 0 -0.303575 1.234473 -1.877414 13 1 0 -0.340832 -0.386623 -2.672334 14 1 0 -1.291981 -1.544040 -0.841967 15 1 0 -2.632088 -0.365387 0.706081 16 1 0 -1.872151 1.249736 0.427999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376495 0.000000 3 C 2.419520 1.379819 0.000000 4 C 2.785335 3.092357 3.662504 0.000000 5 C 3.125979 3.085567 3.092600 1.379823 0.000000 6 C 3.716684 3.126221 2.785934 2.419520 1.376490 7 H 1.077130 2.213158 2.811634 3.049302 3.218688 8 H 1.079367 2.066141 3.324111 3.282212 3.950719 9 H 2.113801 1.075742 2.116416 3.428024 3.623166 10 H 3.321797 2.068078 1.079510 4.511935 3.911543 11 H 2.812280 2.215943 1.077248 3.978582 3.183311 12 H 3.046005 3.182971 3.978546 1.077249 2.215962 13 H 3.268800 3.911155 4.511800 1.079510 2.068122 14 H 3.458657 3.623167 3.428199 2.116414 1.075742 15 H 4.567346 3.951105 3.283026 3.324069 2.066097 16 H 4.030573 3.219027 3.050027 2.811610 2.213138 6 7 8 9 10 6 C 0.000000 7 H 4.030536 0.000000 8 H 4.567210 1.806495 0.000000 9 H 3.458830 3.123243 2.362570 0.000000 10 H 3.269617 3.825526 4.082156 2.365241 0.000000 11 H 3.046729 2.788475 3.828315 3.125568 1.805899 12 H 2.812305 3.605936 3.277390 3.168052 4.673015 13 H 3.321838 3.267411 3.642181 4.329410 5.443404 14 H 2.113802 3.204275 4.365714 4.364446 4.329704 15 H 1.079367 4.728000 5.498762 4.366006 3.643289 16 H 1.077129 4.582293 4.727888 3.204556 3.268450 11 12 13 14 15 11 H 0.000000 12 H 4.534858 0.000000 13 H 4.672902 1.805890 0.000000 14 H 3.168338 3.125577 2.365278 0.000000 15 H 3.278425 3.828311 4.082155 2.362533 0.000000 16 H 3.606716 2.788475 3.825529 3.123234 1.806504 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 1.417570 1.177868 -0.236927 2 6 0 1.486090 -0.033578 0.413027 3 6 0 1.326667 -1.239943 -0.237487 4 6 0 -1.326382 1.239928 0.237379 5 6 0 -1.486090 0.033539 -0.413027 6 6 0 -1.417855 -1.177862 0.237034 7 1 0 1.308726 1.366463 -1.291817 8 1 0 1.867182 1.994361 0.307337 9 1 0 1.600775 -0.037745 1.482630 10 1 0 1.722603 -2.085234 0.304788 11 1 0 1.205860 -1.420114 -1.292668 12 1 0 -1.205441 1.420189 1.292530 13 1 0 -1.722010 2.085317 -0.304968 14 1 0 -1.600778 0.037645 -1.482630 15 1 0 -1.867773 -1.994235 -0.307156 16 1 0 -1.309142 -1.366357 1.291955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4657376 2.7117483 1.9225677 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 215.3758560306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.546317944 A.U. after 12 cycles Convg = 0.4858D-08 -V/T = 2.0031 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 0.001149923 0.023090350 -0.018961615 2 6 -0.004385811 -0.040274832 0.000592358 3 6 -0.015243388 0.024474284 0.008089074 4 6 0.015333777 -0.024454691 -0.008091878 5 6 0.004348477 0.040274050 -0.000535240 6 6 -0.001183179 -0.023109391 0.018877773 7 1 -0.007242860 0.003786668 0.011523463 8 1 -0.007742770 -0.002263351 -0.013192403 9 1 0.007355628 -0.002810756 0.005095652 10 1 -0.015008747 -0.002125576 -0.002336572 11 1 0.008020984 0.003689167 -0.011151770 12 1 -0.008038062 -0.003687881 0.011146396 13 1 0.014991004 0.002126444 0.002340516 14 1 -0.007354867 0.002810782 -0.005096470 15 1 0.007745491 0.002262757 0.013210047 16 1 0.007254401 -0.003788026 -0.011509329 ------------------------------------------------------------------- Cartesian Forces: Max 0.040274832 RMS 0.013534321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026139769 RMS 0.009169660 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 LST/QST climbing along tangent vector Eigenvalues --- -0.00400 0.00508 0.01043 0.01954 0.02168 Eigenvalues --- 0.02233 0.02258 0.02384 0.02420 0.02545 Eigenvalues --- 0.02973 0.03391 0.03413 0.03446 0.06756 Eigenvalues --- 0.06957 0.10081 0.10250 0.10350 0.10852 Eigenvalues --- 0.11492 0.12264 0.13305 0.13591 0.15943 Eigenvalues --- 0.15954 0.16938 0.22074 0.36031 0.36031 Eigenvalues --- 0.36031 0.36033 0.36059 0.36059 0.36059 Eigenvalues --- 0.36088 0.36367 0.36381 0.44523 0.46954 Eigenvalues --- 0.49976 0.499761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R16 D41 D30 D5 1 0.64699 0.64400 -0.11469 0.11443 -0.11432 D20 D22 D7 D1 D27 1 0.11404 0.10028 -0.10015 0.09735 -0.09719 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03930 -0.03930 -0.00181 0.01954 2 R2 0.00140 -0.00140 0.00000 0.00508 3 R3 0.00171 -0.00171 0.00000 0.01043 4 R4 -0.03940 0.03940 -0.01909 -0.00400 5 R5 -0.00001 0.00001 0.00002 0.02168 6 R6 0.64509 -0.64509 -0.00001 0.02233 7 R7 -0.00171 0.00171 0.00093 0.02258 8 R8 -0.00143 0.00143 -0.00284 0.02384 9 R9 -0.03939 0.03939 0.00000 0.02420 10 R10 -0.00143 0.00143 -0.00719 0.02545 11 R11 -0.00171 0.00171 0.00813 0.02973 12 R12 0.03931 -0.03931 0.00000 0.03391 13 R13 -0.00001 0.00001 0.00057 0.03413 14 R14 0.00171 -0.00171 0.00000 0.03446 15 R15 0.00140 -0.00140 0.00005 0.06756 16 R16 -0.64559 0.64559 -0.01019 0.06957 17 A1 -0.00397 0.00397 -0.00077 0.10081 18 A2 -0.01008 0.01008 0.00001 0.10250 19 A3 -0.00893 0.00893 -0.00383 0.10350 20 A4 0.00076 -0.00076 0.00000 0.10852 21 A5 -0.00363 0.00363 0.00000 0.11492 22 A6 0.00284 -0.00284 0.00048 0.12264 23 A7 -0.08395 0.08395 -0.01597 0.13305 24 A8 0.01017 -0.01017 0.00000 0.13591 25 A9 0.00486 -0.00486 0.00000 0.15943 26 A10 0.02217 -0.02217 0.00002 0.15954 27 A11 -0.00143 0.00143 0.00002 0.16938 28 A12 0.00898 -0.00898 0.02817 0.22074 29 A13 -0.08394 0.08394 -0.00018 0.36031 30 A14 -0.00143 0.00143 -0.00020 0.36031 31 A15 0.02216 -0.02216 -0.00007 0.36031 32 A16 0.00486 -0.00486 -0.00512 0.36033 33 A17 0.01016 -0.01016 0.00005 0.36059 34 A18 0.00899 -0.00899 0.00001 0.36059 35 A19 0.00075 -0.00075 0.00001 0.36059 36 A20 0.00284 -0.00284 0.00378 0.36088 37 A21 -0.00362 0.00362 0.00000 0.36367 38 A22 -0.01009 0.01009 -0.00251 0.36381 39 A23 -0.00396 0.00396 0.01185 0.44523 40 A24 -0.00893 0.00893 0.00140 0.46954 41 A25 0.08250 -0.08250 0.00002 0.49976 42 A26 0.00121 -0.00121 0.00001 0.49976 43 A27 -0.02121 0.02121 0.000001000.00000 44 A28 0.08250 -0.08250 0.000001000.00000 45 A29 -0.02122 0.02122 0.000001000.00000 46 A30 0.00121 -0.00121 0.000001000.00000 47 D1 -0.01347 0.01347 0.000001000.00000 48 D2 -0.01325 0.01325 0.000001000.00000 49 D3 0.05733 -0.05733 0.000001000.00000 50 D4 0.05756 -0.05756 0.000001000.00000 51 D5 0.08206 -0.08206 0.000001000.00000 52 D6 0.05856 -0.05856 0.000001000.00000 53 D7 -0.01316 0.01316 0.000001000.00000 54 D8 0.08157 -0.08157 0.000001000.00000 55 D9 0.05807 -0.05807 0.000001000.00000 56 D10 -0.01365 0.01365 0.000001000.00000 57 D11 0.00003 -0.00003 0.000001000.00000 58 D12 0.03967 -0.03967 0.000001000.00000 59 D13 0.09018 -0.09018 0.000001000.00000 60 D14 -0.09020 0.09020 0.000001000.00000 61 D15 -0.05056 0.05056 0.000001000.00000 62 D16 -0.00005 0.00005 0.000001000.00000 63 D17 -0.03963 0.03963 0.000001000.00000 64 D18 0.00002 -0.00002 0.000001000.00000 65 D19 0.05052 -0.05052 0.000001000.00000 66 D20 -0.08206 0.08206 0.000001000.00000 67 D21 -0.08152 0.08152 0.000001000.00000 68 D22 0.01315 -0.01315 0.000001000.00000 69 D23 0.01369 -0.01369 0.000001000.00000 70 D24 -0.05861 0.05861 0.000001000.00000 71 D25 -0.05808 0.05808 0.000001000.00000 72 D26 -0.05728 0.05728 0.000001000.00000 73 D27 0.01348 -0.01348 0.000001000.00000 74 D28 -0.05755 0.05755 0.000001000.00000 75 D29 0.01321 -0.01321 0.000001000.00000 76 D30 0.08111 -0.08111 0.000001000.00000 77 D31 0.08133 -0.08133 0.000001000.00000 78 D32 -0.00003 0.00003 0.000001000.00000 79 D33 0.09016 -0.09016 0.000001000.00000 80 D34 0.03985 -0.03985 0.000001000.00000 81 D35 -0.03989 0.03989 0.000001000.00000 82 D36 0.05029 -0.05029 0.000001000.00000 83 D37 -0.00002 0.00002 0.000001000.00000 84 D38 -0.09013 0.09013 0.000001000.00000 85 D39 0.00005 -0.00005 0.000001000.00000 86 D40 -0.05026 0.05026 0.000001000.00000 87 D41 -0.08111 0.08111 0.000001000.00000 88 D42 -0.08138 0.08138 0.000001000.00000 RFO step: Lambda0=1.970317401D-02 Lambda=-2.56754662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.027 Iteration 1 RMS(Cart)= 0.03987742 RMS(Int)= 0.00079919 Iteration 2 RMS(Cart)= 0.00102298 RMS(Int)= 0.00011760 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60120 0.01163 0.00000 -0.01175 -0.01161 2.58959 R2 2.03548 -0.00601 0.00000 -0.00053 -0.00053 2.03495 R3 2.03971 -0.00118 0.00000 -0.00077 -0.00077 2.03894 R4 2.60748 0.00886 0.00000 0.01170 0.01182 2.61930 R5 2.03286 -0.00220 0.00000 0.00011 0.00011 2.03296 R6 6.92113 -0.02364 0.00000 -0.20720 -0.20731 6.71382 R7 2.03998 -0.00128 0.00000 0.00025 0.00025 2.04022 R8 2.03570 -0.00608 0.00000 0.00032 0.00032 2.03602 R9 2.60749 0.00891 0.00000 0.01170 0.01182 2.61931 R10 2.03571 -0.00608 0.00000 0.00032 0.00032 2.03602 R11 2.03998 -0.00128 0.00000 0.00025 0.00025 2.04022 R12 2.60119 0.01158 0.00000 -0.01176 -0.01162 2.58957 R13 2.03286 -0.00220 0.00000 0.00011 0.00011 2.03296 R14 2.03971 -0.00118 0.00000 -0.00077 -0.00077 2.03894 R15 2.03548 -0.00601 0.00000 -0.00053 -0.00053 2.03495 R16 7.02351 -0.02512 0.00000 0.17891 0.17883 7.20234 A1 2.24153 -0.01275 0.00000 -0.00031 -0.00055 2.24097 A2 1.98988 0.01259 0.00000 0.00410 0.00410 1.99398 A3 1.98611 0.00320 0.00000 0.00339 0.00337 1.98948 A4 2.14254 0.02614 0.00000 0.00061 0.00074 2.14328 A5 2.06940 -0.01314 0.00000 0.00065 0.00059 2.06999 A6 2.06882 -0.01320 0.00000 -0.00136 -0.00143 2.06739 A7 0.96500 -0.01144 0.00000 0.02431 0.02457 0.98958 A8 1.98821 0.01276 0.00000 -0.00200 -0.00194 1.98627 A9 2.24078 -0.01274 0.00000 -0.00294 -0.00318 2.23760 A10 2.39020 0.00180 0.00000 -0.00671 -0.00697 2.38324 A11 1.73048 -0.00438 0.00000 -0.00024 -0.00014 1.73034 A12 1.98473 0.00318 0.00000 -0.00196 -0.00201 1.98272 A13 0.96519 -0.01141 0.00000 0.02432 0.02458 0.98977 A14 1.73045 -0.00438 0.00000 -0.00024 -0.00014 1.73031 A15 2.38998 0.00179 0.00000 -0.00670 -0.00696 2.38302 A16 2.24081 -0.01273 0.00000 -0.00294 -0.00318 2.23763 A17 1.98827 0.01273 0.00000 -0.00200 -0.00194 1.98633 A18 1.98471 0.00319 0.00000 -0.00196 -0.00201 1.98270 A19 2.14254 0.02614 0.00000 0.00062 0.00074 2.14329 A20 2.06881 -0.01320 0.00000 -0.00137 -0.00143 2.06738 A21 2.06941 -0.01314 0.00000 0.00065 0.00059 2.07000 A22 1.98982 0.01261 0.00000 0.00411 0.00410 1.99392 A23 2.24150 -0.01275 0.00000 -0.00031 -0.00055 2.24095 A24 1.98613 0.00320 0.00000 0.00338 0.00337 1.98949 A25 0.95199 -0.01125 0.00000 -0.02545 -0.02513 0.92686 A26 1.73025 -0.00405 0.00000 -0.00107 -0.00104 1.72920 A27 2.39343 0.00129 0.00000 0.00625 0.00602 2.39945 A28 0.95181 -0.01128 0.00000 -0.02546 -0.02514 0.92667 A29 2.39366 0.00129 0.00000 0.00625 0.00602 2.39968 A30 1.73028 -0.00405 0.00000 -0.00107 -0.00104 1.72924 D1 -0.08072 -0.00106 0.00000 0.00175 0.00173 -0.07900 D2 3.13678 0.00286 0.00000 0.00337 0.00328 3.14006 D3 -2.81278 -0.01179 0.00000 -0.02058 -0.02044 -2.83321 D4 0.40472 -0.00787 0.00000 -0.01897 -0.01888 0.38584 D5 -1.18109 0.00774 0.00000 -0.02178 -0.02182 -1.20291 D6 2.80349 0.01208 0.00000 -0.01412 -0.01425 2.78924 D7 0.08293 0.00113 0.00000 0.00625 0.00622 0.08915 D8 1.88461 0.00383 0.00000 -0.02331 -0.02328 1.86133 D9 -0.41399 0.00817 0.00000 -0.01565 -0.01572 -0.42971 D10 -3.13455 -0.00278 0.00000 0.00472 0.00475 -3.12979 D11 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D12 -0.85836 -0.00844 0.00000 -0.01294 -0.01284 -0.87119 D13 1.58955 -0.00711 0.00000 -0.02786 -0.02781 1.56174 D14 -1.58970 0.00710 0.00000 0.02787 0.02782 -1.56189 D15 0.69338 -0.00134 0.00000 0.01493 0.01499 0.70837 D16 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D17 0.85866 0.00844 0.00000 0.01293 0.01282 0.87148 D18 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D19 -0.69353 0.00134 0.00000 -0.01493 -0.01498 -0.70851 D20 1.18130 -0.00773 0.00000 0.02178 0.02182 1.20313 D21 -1.88441 -0.00382 0.00000 0.02330 0.02327 -1.86113 D22 -0.08283 -0.00114 0.00000 -0.00625 -0.00622 -0.08904 D23 3.13465 0.00277 0.00000 -0.00474 -0.00477 3.12988 D24 -2.80359 -0.01207 0.00000 0.01414 0.01427 -2.78932 D25 0.41388 -0.00816 0.00000 0.01566 0.01573 0.42961 D26 2.81267 0.01180 0.00000 0.02057 0.02043 2.83309 D27 0.08083 0.00105 0.00000 -0.00176 -0.00173 0.07910 D28 -0.40483 0.00789 0.00000 0.01897 0.01889 -0.38594 D29 -3.13667 -0.00287 0.00000 -0.00336 -0.00327 -3.13994 D30 1.16836 -0.00681 0.00000 -0.02700 -0.02695 1.14141 D31 -1.89733 -0.00289 0.00000 -0.02539 -0.02540 -1.92272 D32 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D33 -1.60401 0.00741 0.00000 -0.02596 -0.02600 -1.63001 D34 0.85234 0.00862 0.00000 -0.01087 -0.01102 0.84133 D35 -0.85203 -0.00862 0.00000 0.01088 0.01103 -0.84100 D36 0.68539 -0.00122 0.00000 -0.01509 -0.01498 0.67041 D37 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D38 1.60386 -0.00741 0.00000 0.02595 0.02599 1.62985 D39 3.14128 0.00000 0.00000 -0.00002 -0.00002 3.14126 D40 -0.68555 0.00122 0.00000 0.01507 0.01496 -0.67059 D41 -1.16815 0.00682 0.00000 0.02700 0.02695 -1.14119 D42 1.89754 0.00291 0.00000 0.02541 0.02542 1.92296 Item Value Threshold Converged? Maximum Force 0.026140 0.000450 NO RMS Force 0.009170 0.000300 NO Maximum Displacement 0.104673 0.001800 NO RMS Displacement 0.040565 0.001200 NO Predicted change in Energy= 7.590462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879681 -0.190426 -0.248171 2 6 0 1.247296 0.470456 0.772213 3 6 0 0.455115 -0.175757 1.708192 4 6 0 -0.454905 0.175661 -1.708059 5 6 0 -1.247345 -0.470454 -0.772226 6 6 0 -1.879957 0.190519 0.247948 7 1 0 1.919830 -1.250152 -0.435187 8 1 0 2.681733 0.366676 -0.706977 9 1 0 1.311348 1.543736 0.808409 10 1 0 0.311424 0.385360 2.619303 11 1 0 0.286962 -1.233851 1.822152 12 1 0 -0.286598 1.233730 -1.822023 13 1 0 -0.310908 -0.385516 -2.619085 14 1 0 -1.311436 -1.543733 -0.808377 15 1 0 -2.682210 -0.366521 0.706478 16 1 0 -1.920167 1.250270 0.434806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370350 0.000000 3 C 2.420116 1.386073 0.000000 4 C 2.777694 3.022605 3.552802 0.000000 5 C 3.182977 3.081207 3.022861 1.386077 0.000000 6 C 3.811317 3.183227 2.778315 2.420115 1.370342 7 H 1.076850 2.206945 2.809588 3.048362 3.279104 8 H 1.078959 2.063101 3.329430 3.298053 4.017798 9 H 2.108715 1.075798 2.121179 3.365099 3.619707 10 H 3.318639 2.072399 1.079640 4.399693 3.829445 11 H 2.812779 2.220197 1.077416 3.872916 3.109287 12 H 3.032820 3.108936 3.872882 1.077417 2.220215 13 H 3.233879 3.829046 4.399559 1.079640 2.072443 14 H 3.511196 3.619714 3.365290 2.121176 1.075798 15 H 4.664034 4.018192 3.298883 3.329390 2.063057 16 H 4.120789 3.279447 3.049103 2.809563 2.206922 6 7 8 9 10 6 C 0.000000 7 H 4.120751 0.000000 8 H 4.663897 1.807899 0.000000 9 H 3.511373 3.118106 2.357927 0.000000 10 H 3.234724 3.819918 4.084465 2.370869 0.000000 11 H 3.033560 2.786055 3.833159 3.129222 1.804964 12 H 2.812803 3.600182 3.287264 3.093333 4.561002 13 H 3.318676 3.239321 3.630131 4.254579 5.331253 14 H 2.108713 3.265967 4.427792 4.361818 4.254887 15 H 1.078959 4.823170 5.595294 4.428089 3.631263 16 H 1.076849 4.664179 4.823058 3.266250 3.240385 11 12 13 14 15 11 H 0.000000 12 H 4.438236 0.000000 13 H 4.560889 1.804954 0.000000 14 H 3.093636 3.129229 2.370905 0.000000 15 H 3.288308 3.833155 4.084459 2.357888 0.000000 16 H 3.600972 2.786054 3.819916 3.118094 1.807907 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 1.575037 1.046219 -0.236183 2 6 0 1.476128 -0.157007 0.412143 3 6 0 1.146753 -1.335698 -0.238547 4 6 0 -1.146461 1.335641 0.238439 5 6 0 -1.476128 0.156966 -0.412141 6 6 0 -1.575330 -1.046170 0.236288 7 1 0 1.489143 1.246851 -1.290685 8 1 0 2.117758 1.801183 0.311207 9 1 0 1.590546 -0.176672 1.481658 10 1 0 1.435910 -2.225950 0.299471 11 1 0 1.004712 -1.496762 -1.294344 12 1 0 -1.004284 1.496776 1.294208 13 1 0 -1.435308 2.225951 -0.299649 14 1 0 -1.590561 0.176574 -1.481656 15 1 0 -2.118349 -1.800974 -0.311026 16 1 0 -1.489558 -1.246688 1.290821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5041087 2.7092300 1.9280962 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 215.5938978740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.546153139 A.U. after 12 cycles Convg = 0.5352D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113461 0.020537070 -0.021543796 2 6 -0.010153018 -0.039511529 0.008792955 3 6 -0.011958279 0.026412444 0.008347653 4 6 0.012051988 -0.026390326 -0.008353251 5 6 0.010116100 0.039506180 -0.008731183 6 6 -0.000150472 -0.020554270 0.021458629 7 1 -0.007173876 0.003676768 0.011145895 8 1 -0.007296313 -0.002395632 -0.013473212 9 1 0.007003911 -0.002809356 0.005465100 10 1 -0.014441305 -0.002010856 -0.002694931 11 1 0.008184024 0.003756536 -0.011032081 12 1 -0.008200642 -0.003755514 0.011026419 13 1 0.014422732 0.002012130 0.002698082 14 1 -0.007002483 0.002809501 -0.005465674 15 1 0.007298429 0.002395204 0.013490194 16 1 0.007185743 -0.003678351 -0.011130796 ------------------------------------------------------------------- Cartesian Forces: Max 0.039511529 RMS 0.013654864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027493178 RMS 0.009171054 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- -0.00097 0.00509 0.01042 0.02094 0.02105 Eigenvalues --- 0.02201 0.02315 0.02384 0.02420 0.02573 Eigenvalues --- 0.02931 0.03290 0.03439 0.03544 0.06755 Eigenvalues --- 0.06965 0.09943 0.10262 0.10491 0.10848 Eigenvalues --- 0.11483 0.12248 0.13334 0.13618 0.15942 Eigenvalues --- 0.15954 0.16953 0.21971 0.36031 0.36031 Eigenvalues --- 0.36031 0.36034 0.36059 0.36059 0.36059 Eigenvalues --- 0.36081 0.36367 0.36378 0.44457 0.46973 Eigenvalues --- 0.49976 0.499761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R16 D41 D30 D5 1 0.65067 0.63870 -0.11686 0.11660 -0.11546 D20 D22 D7 D1 D27 1 0.11516 0.10315 -0.10307 0.09524 -0.09504 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03898 -0.03898 -0.00874 0.02105 2 R2 0.00134 -0.00134 0.00000 0.00509 3 R3 0.00170 -0.00170 0.00000 0.01042 4 R4 -0.03941 0.03941 0.00003 0.02094 5 R5 -0.00003 0.00003 -0.01866 -0.00097 6 R6 0.64371 -0.64371 -0.00316 0.02201 7 R7 -0.00171 0.00171 0.00003 0.02315 8 R8 -0.00149 0.00149 -0.00307 0.02384 9 R9 -0.03940 0.03940 0.00000 0.02420 10 R10 -0.00149 0.00149 -0.00692 0.02573 11 R11 -0.00171 0.00171 0.00752 0.02931 12 R12 0.03899 -0.03899 0.00000 0.03290 13 R13 -0.00004 0.00004 0.00209 0.03439 14 R14 0.00170 -0.00170 0.00000 0.03544 15 R15 0.00133 -0.00133 0.00005 0.06755 16 R16 -0.64654 0.64654 -0.01010 0.06965 17 A1 -0.00232 0.00232 -0.00209 0.09943 18 A2 -0.00984 0.00984 -0.00001 0.10262 19 A3 -0.00890 0.00890 -0.00327 0.10491 20 A4 0.00361 -0.00361 0.00000 0.10848 21 A5 -0.00507 0.00507 0.00000 0.11483 22 A6 0.00135 -0.00135 0.00225 0.12248 23 A7 -0.08671 0.08671 -0.01584 0.13334 24 A8 0.01028 -0.01028 -0.00001 0.13618 25 A9 0.00653 -0.00653 0.00000 0.15942 26 A10 0.02421 -0.02421 -0.00011 0.15954 27 A11 -0.00213 0.00213 0.00002 0.16953 28 A12 0.00916 -0.00916 0.02764 0.21971 29 A13 -0.08670 0.08670 -0.00023 0.36031 30 A14 -0.00213 0.00213 -0.00014 0.36031 31 A15 0.02420 -0.02420 -0.00008 0.36031 32 A16 0.00654 -0.00654 -0.00516 0.36034 33 A17 0.01028 -0.01028 0.00022 0.36059 34 A18 0.00917 -0.00917 0.00001 0.36059 35 A19 0.00360 -0.00360 0.00003 0.36059 36 A20 0.00135 -0.00135 0.00356 0.36081 37 A21 -0.00507 0.00507 0.00000 0.36367 38 A22 -0.00984 0.00984 -0.00237 0.36378 39 A23 -0.00232 0.00232 0.01135 0.44457 40 A24 -0.00890 0.00890 0.00662 0.46973 41 A25 0.07974 -0.07974 0.00002 0.49976 42 A26 0.00106 -0.00106 0.00001 0.49976 43 A27 -0.01968 0.01968 0.000001000.00000 44 A28 0.07974 -0.07974 0.000001000.00000 45 A29 -0.01969 0.01969 0.000001000.00000 46 A30 0.00106 -0.00106 0.000001000.00000 47 D1 -0.01399 0.01399 0.000001000.00000 48 D2 -0.01230 0.01230 0.000001000.00000 49 D3 0.05490 -0.05490 0.000001000.00000 50 D4 0.05659 -0.05659 0.000001000.00000 51 D5 0.08415 -0.08415 0.000001000.00000 52 D6 0.06109 -0.06109 0.000001000.00000 53 D7 -0.01240 0.01240 0.000001000.00000 54 D8 0.08219 -0.08219 0.000001000.00000 55 D9 0.05914 -0.05914 0.000001000.00000 56 D10 -0.01435 0.01435 0.000001000.00000 57 D11 0.00003 -0.00003 0.000001000.00000 58 D12 0.03937 -0.03937 0.000001000.00000 59 D13 0.09029 -0.09029 0.000001000.00000 60 D14 -0.09032 0.09032 0.000001000.00000 61 D15 -0.05097 0.05097 0.000001000.00000 62 D16 -0.00005 0.00005 0.000001000.00000 63 D17 -0.03933 0.03933 0.000001000.00000 64 D18 0.00002 -0.00002 0.000001000.00000 65 D19 0.05094 -0.05094 0.000001000.00000 66 D20 -0.08415 0.08415 0.000001000.00000 67 D21 -0.08214 0.08214 0.000001000.00000 68 D22 0.01239 -0.01239 0.000001000.00000 69 D23 0.01439 -0.01439 0.000001000.00000 70 D24 -0.06115 0.06115 0.000001000.00000 71 D25 -0.05914 0.05914 0.000001000.00000 72 D26 -0.05485 0.05485 0.000001000.00000 73 D27 0.01399 -0.01399 0.000001000.00000 74 D28 -0.05658 0.05658 0.000001000.00000 75 D29 0.01226 -0.01226 0.000001000.00000 76 D30 0.07948 -0.07948 0.000001000.00000 77 D31 0.08117 -0.08117 0.000001000.00000 78 D32 -0.00003 0.00003 0.000001000.00000 79 D33 0.09013 -0.09013 0.000001000.00000 80 D34 0.04043 -0.04043 0.000001000.00000 81 D35 -0.04048 0.04048 0.000001000.00000 82 D36 0.04969 -0.04969 0.000001000.00000 83 D37 -0.00002 0.00002 0.000001000.00000 84 D38 -0.09011 0.09011 0.000001000.00000 85 D39 0.00005 -0.00005 0.000001000.00000 86 D40 -0.04965 0.04965 0.000001000.00000 87 D41 -0.07949 0.07949 0.000001000.00000 88 D42 -0.08122 0.08122 0.000001000.00000 RFO step: Lambda0=2.421072232D-02 Lambda=-2.40509110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.104 Iteration 1 RMS(Cart)= 0.03709312 RMS(Int)= 0.00372480 Iteration 2 RMS(Cart)= 0.00551706 RMS(Int)= 0.00011812 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00011806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58959 0.01666 0.00000 -0.01051 -0.01039 2.57920 R2 2.03495 -0.00582 0.00000 -0.00086 -0.00086 2.03409 R3 2.03894 -0.00093 0.00000 -0.00130 -0.00130 2.03764 R4 2.61930 0.00369 0.00000 0.01065 0.01070 2.62999 R5 2.03296 -0.00220 0.00000 0.00028 0.00028 2.03325 R6 6.71382 -0.02028 0.00000 -0.23626 -0.23640 6.47743 R7 2.04022 -0.00140 0.00000 -0.00038 -0.00038 2.03985 R8 2.03602 -0.00613 0.00000 -0.00006 -0.00006 2.03596 R9 2.61931 0.00374 0.00000 0.01066 0.01071 2.63001 R10 2.03602 -0.00614 0.00000 -0.00006 -0.00006 2.03597 R11 2.04022 -0.00140 0.00000 -0.00038 -0.00038 2.03985 R12 2.58957 0.01661 0.00000 -0.01052 -0.01040 2.57917 R13 2.03296 -0.00220 0.00000 0.00028 0.00028 2.03325 R14 2.03894 -0.00093 0.00000 -0.00130 -0.00130 2.03764 R15 2.03495 -0.00582 0.00000 -0.00086 -0.00086 2.03409 R16 7.20234 -0.02749 0.00000 0.13690 0.13691 7.33926 A1 2.24097 -0.01261 0.00000 -0.00484 -0.00507 2.23591 A2 1.99398 0.01216 0.00000 0.00713 0.00705 2.00103 A3 1.98948 0.00318 0.00000 0.00499 0.00501 1.99448 A4 2.14328 0.02554 0.00000 0.00235 0.00244 2.14572 A5 2.06999 -0.01272 0.00000 -0.00002 -0.00007 2.06992 A6 2.06739 -0.01303 0.00000 -0.00269 -0.00274 2.06466 A7 0.98958 -0.01162 0.00000 0.02204 0.02215 1.01173 A8 1.98627 0.01288 0.00000 0.00109 0.00125 1.98752 A9 2.23760 -0.01255 0.00000 -0.00737 -0.00758 2.23002 A10 2.38324 0.00284 0.00000 -0.00713 -0.00737 2.37586 A11 1.73034 -0.00501 0.00000 -0.00179 -0.00161 1.72873 A12 1.98272 0.00309 0.00000 -0.00013 -0.00023 1.98249 A13 0.98977 -0.01159 0.00000 0.02206 0.02218 1.01194 A14 1.73031 -0.00501 0.00000 -0.00179 -0.00160 1.72871 A15 2.38302 0.00284 0.00000 -0.00712 -0.00737 2.37565 A16 2.23763 -0.01254 0.00000 -0.00737 -0.00759 2.23005 A17 1.98633 0.01286 0.00000 0.00108 0.00124 1.98757 A18 1.98270 0.00309 0.00000 -0.00014 -0.00023 1.98247 A19 2.14329 0.02554 0.00000 0.00236 0.00245 2.14573 A20 2.06738 -0.01303 0.00000 -0.00269 -0.00274 2.06464 A21 2.07000 -0.01272 0.00000 -0.00003 -0.00008 2.06992 A22 1.99392 0.01218 0.00000 0.00714 0.00706 2.00098 A23 2.24095 -0.01261 0.00000 -0.00484 -0.00507 2.23588 A24 1.98949 0.00317 0.00000 0.00499 0.00501 1.99450 A25 0.92686 -0.01082 0.00000 -0.02572 -0.02537 0.90148 A26 1.72920 -0.00343 0.00000 -0.00305 -0.00311 1.72610 A27 2.39945 0.00042 0.00000 0.00518 0.00501 2.40446 A28 0.92667 -0.01086 0.00000 -0.02576 -0.02541 0.90126 A29 2.39968 0.00042 0.00000 0.00519 0.00502 2.40470 A30 1.72924 -0.00343 0.00000 -0.00305 -0.00311 1.72614 D1 -0.07900 -0.00090 0.00000 -0.00407 -0.00417 -0.08316 D2 3.14006 0.00296 0.00000 0.00157 0.00143 3.14149 D3 -2.83321 -0.01107 0.00000 -0.02861 -0.02847 -2.86169 D4 0.38584 -0.00722 0.00000 -0.02297 -0.02287 0.36296 D5 -1.20291 0.00942 0.00000 -0.01404 -0.01403 -1.21694 D6 2.78924 0.01241 0.00000 -0.00522 -0.00530 2.78394 D7 0.08915 0.00129 0.00000 0.01203 0.01194 0.10108 D8 1.86133 0.00557 0.00000 -0.01956 -0.01950 1.84183 D9 -0.42971 0.00857 0.00000 -0.01074 -0.01077 -0.44048 D10 -3.12979 -0.00256 0.00000 0.00651 0.00646 -3.12333 D11 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D12 -0.87119 -0.00802 0.00000 -0.01544 -0.01538 -0.88657 D13 1.56174 -0.00647 0.00000 -0.02947 -0.02939 1.53235 D14 -1.56189 0.00647 0.00000 0.02949 0.02940 -1.53249 D15 0.70837 -0.00155 0.00000 0.01405 0.01402 0.72238 D16 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D17 0.87148 0.00802 0.00000 0.01542 0.01537 0.88685 D18 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D19 -0.70851 0.00155 0.00000 -0.01405 -0.01402 -0.72254 D20 1.20313 -0.00940 0.00000 0.01407 0.01405 1.21718 D21 -1.86113 -0.00556 0.00000 0.01957 0.01951 -1.84163 D22 -0.08904 -0.00130 0.00000 -0.01204 -0.01194 -0.10099 D23 3.12988 0.00255 0.00000 -0.00654 -0.00649 3.12339 D24 -2.78932 -0.01239 0.00000 0.00527 0.00535 -2.78397 D25 0.42961 -0.00855 0.00000 0.01077 0.01080 0.44041 D26 2.83309 0.01109 0.00000 0.02862 0.02848 2.86157 D27 0.07910 0.00089 0.00000 0.00405 0.00415 0.08324 D28 -0.38594 0.00723 0.00000 0.02300 0.02290 -0.36304 D29 -3.13994 -0.00297 0.00000 -0.00158 -0.00144 -3.14138 D30 1.14141 -0.00504 0.00000 -0.03268 -0.03262 1.10879 D31 -1.92272 -0.00118 0.00000 -0.02704 -0.02702 -1.94975 D32 -3.14142 0.00000 0.00000 0.00002 0.00002 -3.14140 D33 -1.63001 0.00790 0.00000 -0.02144 -0.02147 -1.65148 D34 0.84133 0.00887 0.00000 -0.00796 -0.00816 0.83316 D35 -0.84100 -0.00887 0.00000 0.00797 0.00818 -0.83282 D36 0.67041 -0.00097 0.00000 -0.01349 -0.01331 0.65710 D37 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D38 1.62985 -0.00790 0.00000 0.02144 0.02147 1.65132 D39 3.14126 0.00000 0.00000 -0.00002 -0.00002 3.14124 D40 -0.67059 0.00096 0.00000 0.01346 0.01329 -0.65730 D41 -1.14119 0.00505 0.00000 0.03271 0.03264 -1.10855 D42 1.92296 0.00119 0.00000 0.02708 0.02706 1.95002 Item Value Threshold Converged? Maximum Force 0.027493 0.000450 NO RMS Force 0.009171 0.000300 NO Maximum Displacement 0.120294 0.001800 NO RMS Displacement 0.041451 0.001200 NO Predicted change in Energy=-1.307872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914458 -0.189744 -0.263112 2 6 0 1.258108 0.469938 0.735311 3 6 0 0.429665 -0.173199 1.650176 4 6 0 -0.429423 0.173105 -1.650008 5 6 0 -1.258152 -0.469934 -0.735318 6 6 0 -1.914761 0.189833 0.262857 7 1 0 1.953216 -1.249910 -0.445250 8 1 0 2.716865 0.367988 -0.718905 9 1 0 1.323609 1.543220 0.773246 10 1 0 0.266394 0.385108 2.559477 11 1 0 0.262718 -1.232042 1.758528 12 1 0 -0.262338 1.231927 -1.758366 13 1 0 -0.265854 -0.385256 -2.559222 14 1 0 -1.323691 -1.543216 -0.773215 15 1 0 -2.717374 -0.367840 0.718360 16 1 0 -1.953580 1.250022 0.444841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364853 0.000000 3 C 2.421891 1.391733 0.000000 4 C 2.747530 2.936941 3.427707 0.000000 5 C 3.219773 3.062298 2.937236 1.391743 0.000000 6 C 3.883766 3.220058 2.748232 2.421892 1.364837 7 H 1.076396 2.198812 2.805589 3.025456 3.317437 8 H 1.078272 2.062307 3.337172 3.286954 4.062406 9 H 2.103879 1.075948 2.124673 3.289757 3.604725 10 H 3.318671 2.078046 1.079441 4.271870 3.729746 11 H 2.810989 2.221376 1.077386 3.751215 3.018794 12 H 2.999229 3.018412 3.751187 1.077387 2.221397 13 H 3.172398 3.729312 4.271738 1.079441 2.078089 14 H 3.546505 3.604736 3.289989 2.124673 1.075949 15 H 4.738024 4.062834 3.287859 3.337141 2.062264 16 H 4.187582 3.317807 3.026259 2.805566 2.198782 6 7 8 9 10 6 C 0.000000 7 H 4.187544 0.000000 8 H 4.737885 1.809874 0.000000 9 H 3.546716 3.111706 2.355600 0.000000 10 H 3.173332 3.814058 4.093029 2.376877 0.000000 11 H 3.000029 2.777542 3.836745 3.130231 1.804635 12 H 2.811015 3.576656 3.271471 3.003530 4.431752 13 H 3.318698 3.184459 3.584795 4.165425 5.203636 14 H 2.103869 3.306314 4.470094 4.350382 4.165770 15 H 1.078272 4.893511 5.669050 4.470425 3.586016 16 H 1.076395 4.722815 4.893398 3.306627 3.185599 11 12 13 14 15 11 H 0.000000 12 H 4.326126 0.000000 13 H 4.431636 1.804623 0.000000 14 H 3.003871 3.130241 2.376912 0.000000 15 H 3.272574 3.836747 4.093019 2.355559 0.000000 16 H 3.577484 2.777544 3.814047 3.111687 1.809881 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 -1.701733 -0.905022 -0.235503 2 6 0 -1.450331 0.271543 0.408945 3 6 0 -0.958938 1.400143 -0.240452 4 6 0 0.958615 -1.400036 0.240344 5 6 0 1.450331 -0.271501 -0.408942 6 6 0 1.702059 0.904922 0.235607 7 1 0 -1.635551 -1.112360 -1.289666 8 1 0 -2.321712 -1.595215 0.313979 9 1 0 -1.565860 0.308066 1.478049 10 1 0 -1.136539 2.322406 0.291601 11 1 0 -0.798467 1.536031 -1.297119 12 1 0 0.798016 -1.535977 1.296986 13 1 0 1.135908 -2.322321 -0.291774 14 1 0 1.565884 -0.307974 -1.478046 15 1 0 2.322327 1.594913 -0.313800 16 1 0 1.635985 1.112137 1.289800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907447 2.7248299 1.9508019 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 216.3767392680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.547364682 A.U. after 12 cycles Convg = 0.5694D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598171 0.017606176 -0.023482461 2 6 -0.015344248 -0.037281608 0.016623946 3 6 -0.008555842 0.027575165 0.008885686 4 6 0.008662004 -0.027549176 -0.008894491 5 6 0.015302936 0.037271211 -0.016548312 6 6 0.001553431 -0.017622661 0.023388622 7 1 -0.006750896 0.003472874 0.010507406 8 1 -0.006654530 -0.002468984 -0.013315429 9 1 0.006574583 -0.002783002 0.005636036 10 1 -0.013336759 -0.001920961 -0.002855340 11 1 0.008163709 0.003739633 -0.010469744 12 1 -0.008180619 -0.003738809 0.010463336 13 1 0.013316641 0.001923080 0.002856843 14 1 -0.006572204 0.002783216 -0.005636651 15 1 0.006656203 0.002468474 0.013331244 16 1 0.006763761 -0.003474629 -0.010490692 ------------------------------------------------------------------- Cartesian Forces: Max 0.037281608 RMS 0.013742567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029414981 RMS 0.009061994 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 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.00121 0.00512 0.01036 0.02023 0.02145 Eigenvalues --- 0.02161 0.02383 0.02403 0.02421 0.02653 Eigenvalues --- 0.02882 0.03185 0.03479 0.03632 0.06750 Eigenvalues --- 0.06976 0.09782 0.10284 0.10651 0.10852 Eigenvalues --- 0.11479 0.12224 0.13396 0.13683 0.15934 Eigenvalues --- 0.15948 0.16998 0.21889 0.36031 0.36031 Eigenvalues --- 0.36031 0.36035 0.36059 0.36059 0.36059 Eigenvalues --- 0.36081 0.36367 0.36378 0.44319 0.47013 Eigenvalues --- 0.49976 0.499761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R16 D41 D30 D5 1 0.65043 0.62977 -0.12100 0.12068 -0.11886 D20 D22 D7 D1 D27 1 0.11849 0.10758 -0.10750 0.10059 -0.10035 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03845 -0.03845 -0.01609 0.02161 2 R2 0.00126 -0.00126 0.00000 0.00512 3 R3 0.00167 -0.00167 0.00000 0.01036 4 R4 -0.03919 0.03919 0.00003 0.02023 5 R5 -0.00005 0.00005 -0.00380 0.02145 6 R6 0.64086 -0.64086 -0.01749 0.00121 7 R7 -0.00174 0.00174 -0.00318 0.02383 8 R8 -0.00157 0.00157 0.00002 0.02403 9 R9 -0.03917 0.03917 0.00000 0.02421 10 R10 -0.00157 0.00157 -0.00630 0.02653 11 R11 -0.00174 0.00174 0.00698 0.02882 12 R12 0.03847 -0.03847 0.00000 0.03185 13 R13 -0.00005 0.00005 0.00288 0.03479 14 R14 0.00167 -0.00167 0.00000 0.03632 15 R15 0.00126 -0.00126 0.00005 0.06750 16 R16 -0.64872 0.64872 -0.00940 0.06976 17 A1 -0.00091 0.00091 -0.00223 0.09782 18 A2 -0.00918 0.00918 -0.00001 0.10284 19 A3 -0.00898 0.00898 -0.00290 0.10651 20 A4 0.00630 -0.00630 0.00000 0.10852 21 A5 -0.00634 0.00634 0.00000 0.11479 22 A6 -0.00018 0.00018 0.00369 0.12224 23 A7 -0.08932 0.08932 -0.01514 0.13396 24 A8 0.01028 -0.01028 -0.00001 0.13683 25 A9 0.00796 -0.00796 0.00000 0.15934 26 A10 0.02650 -0.02650 -0.00027 0.15948 27 A11 -0.00336 0.00336 0.00002 0.16998 28 A12 0.00958 -0.00958 0.02631 0.21889 29 A13 -0.08931 0.08931 -0.00003 0.36031 30 A14 -0.00337 0.00337 -0.00012 0.36031 31 A15 0.02649 -0.02649 -0.00001 0.36031 32 A16 0.00797 -0.00797 -0.00492 0.36035 33 A17 0.01028 -0.01028 0.00041 0.36059 34 A18 0.00958 -0.00958 0.00001 0.36059 35 A19 0.00629 -0.00629 0.00005 0.36059 36 A20 -0.00018 0.00018 0.00342 0.36081 37 A21 -0.00634 0.00634 0.00000 0.36367 38 A22 -0.00918 0.00918 -0.00230 0.36378 39 A23 -0.00090 0.00090 0.01032 0.44319 40 A24 -0.00898 0.00898 0.01140 0.47013 41 A25 0.07675 -0.07675 0.00001 0.49976 42 A26 0.00129 -0.00129 0.00002 0.49976 43 A27 -0.01853 0.01853 0.000001000.00000 44 A28 0.07675 -0.07675 0.000001000.00000 45 A29 -0.01854 0.01854 0.000001000.00000 46 A30 0.00128 -0.00128 0.000001000.00000 47 D1 -0.01446 0.01446 0.000001000.00000 48 D2 -0.01116 0.01116 0.000001000.00000 49 D3 0.05218 -0.05218 0.000001000.00000 50 D4 0.05547 -0.05547 0.000001000.00000 51 D5 0.08661 -0.08661 0.000001000.00000 52 D6 0.06392 -0.06392 0.000001000.00000 53 D7 -0.01116 0.01116 0.000001000.00000 54 D8 0.08305 -0.08305 0.000001000.00000 55 D9 0.06036 -0.06036 0.000001000.00000 56 D10 -0.01472 0.01472 0.000001000.00000 57 D11 0.00003 -0.00003 0.000001000.00000 58 D12 0.03921 -0.03921 0.000001000.00000 59 D13 0.09032 -0.09032 0.000001000.00000 60 D14 -0.09034 0.09034 0.000001000.00000 61 D15 -0.05116 0.05116 0.000001000.00000 62 D16 -0.00005 0.00005 0.000001000.00000 63 D17 -0.03916 0.03916 0.000001000.00000 64 D18 0.00002 -0.00002 0.000001000.00000 65 D19 0.05112 -0.05112 0.000001000.00000 66 D20 -0.08661 0.08661 0.000001000.00000 67 D21 -0.08300 0.08300 0.000001000.00000 68 D22 0.01115 -0.01115 0.000001000.00000 69 D23 0.01476 -0.01476 0.000001000.00000 70 D24 -0.06397 0.06397 0.000001000.00000 71 D25 -0.06036 0.06036 0.000001000.00000 72 D26 -0.05212 0.05212 0.000001000.00000 73 D27 0.01446 -0.01446 0.000001000.00000 74 D28 -0.05546 0.05546 0.000001000.00000 75 D29 0.01112 -0.01112 0.000001000.00000 76 D30 0.07778 -0.07778 0.000001000.00000 77 D31 0.08107 -0.08107 0.000001000.00000 78 D32 -0.00003 0.00003 0.000001000.00000 79 D33 0.09024 -0.09024 0.000001000.00000 80 D34 0.04137 -0.04137 0.000001000.00000 81 D35 -0.04142 0.04142 0.000001000.00000 82 D36 0.04885 -0.04885 0.000001000.00000 83 D37 -0.00002 0.00002 0.000001000.00000 84 D38 -0.09022 0.09022 0.000001000.00000 85 D39 0.00005 -0.00005 0.000001000.00000 86 D40 -0.04881 0.04881 0.000001000.00000 87 D41 -0.07778 0.07778 0.000001000.00000 88 D42 -0.08112 0.08112 0.000001000.00000 RFO step: Lambda0=3.018819731D-02 Lambda=-2.18558681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.147 Iteration 1 RMS(Cart)= 0.03569989 RMS(Int)= 0.00505559 Iteration 2 RMS(Cart)= 0.00758184 RMS(Int)= 0.00011861 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00011841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57920 0.02104 0.00000 -0.00887 -0.00879 2.57041 R2 2.03409 -0.00544 0.00000 -0.00095 -0.00095 2.03314 R3 2.03764 -0.00060 0.00000 -0.00152 -0.00152 2.03612 R4 2.62999 -0.00140 0.00000 0.00903 0.00901 2.63900 R5 2.03325 -0.00218 0.00000 0.00039 0.00039 2.03364 R6 6.47743 -0.01564 0.00000 -0.24933 -0.24945 6.22797 R7 2.03985 -0.00138 0.00000 -0.00072 -0.00072 2.03913 R8 2.03596 -0.00599 0.00000 -0.00023 -0.00023 2.03573 R9 2.63001 -0.00133 0.00000 0.00905 0.00903 2.63904 R10 2.03597 -0.00600 0.00000 -0.00024 -0.00024 2.03573 R11 2.03985 -0.00138 0.00000 -0.00072 -0.00072 2.03913 R12 2.57917 0.02100 0.00000 -0.00890 -0.00881 2.57036 R13 2.03325 -0.00218 0.00000 0.00039 0.00039 2.03364 R14 2.03764 -0.00060 0.00000 -0.00152 -0.00152 2.03611 R15 2.03409 -0.00544 0.00000 -0.00095 -0.00095 2.03314 R16 7.33926 -0.02941 0.00000 0.10943 0.10948 7.44874 A1 2.23591 -0.01206 0.00000 -0.00724 -0.00745 2.22846 A2 2.00103 0.01136 0.00000 0.00800 0.00791 2.00893 A3 1.99448 0.00304 0.00000 0.00592 0.00595 2.00044 A4 2.14572 0.02380 0.00000 0.00249 0.00255 2.14828 A5 2.06992 -0.01184 0.00000 -0.00011 -0.00015 2.06977 A6 2.06466 -0.01218 0.00000 -0.00294 -0.00298 2.06167 A7 1.01173 -0.01153 0.00000 0.02069 0.02070 1.03243 A8 1.98752 0.01265 0.00000 0.00277 0.00297 1.99049 A9 2.23002 -0.01199 0.00000 -0.00983 -0.01002 2.22000 A10 2.37586 0.00403 0.00000 -0.00681 -0.00705 2.36882 A11 1.72873 -0.00557 0.00000 -0.00256 -0.00233 1.72641 A12 1.98249 0.00284 0.00000 0.00068 0.00056 1.98305 A13 1.01194 -0.01150 0.00000 0.02073 0.02075 1.03269 A14 1.72871 -0.00557 0.00000 -0.00255 -0.00232 1.72639 A15 2.37565 0.00402 0.00000 -0.00681 -0.00704 2.36860 A16 2.23005 -0.01199 0.00000 -0.00984 -0.01003 2.22001 A17 1.98757 0.01263 0.00000 0.00275 0.00295 1.99053 A18 1.98247 0.00285 0.00000 0.00067 0.00055 1.98302 A19 2.14573 0.02380 0.00000 0.00250 0.00256 2.14829 A20 2.06464 -0.01218 0.00000 -0.00294 -0.00299 2.06165 A21 2.06992 -0.01184 0.00000 -0.00011 -0.00015 2.06977 A22 2.00098 0.01139 0.00000 0.00802 0.00792 2.00890 A23 2.23588 -0.01207 0.00000 -0.00723 -0.00744 2.22843 A24 1.99450 0.00304 0.00000 0.00592 0.00596 2.00045 A25 0.90148 -0.01005 0.00000 -0.02458 -0.02425 0.87723 A26 1.72610 -0.00284 0.00000 -0.00434 -0.00443 1.72167 A27 2.40446 -0.00028 0.00000 0.00463 0.00451 2.40898 A28 0.90126 -0.01009 0.00000 -0.02463 -0.02431 0.87695 A29 2.40470 -0.00027 0.00000 0.00464 0.00452 2.40922 A30 1.72614 -0.00284 0.00000 -0.00434 -0.00443 1.72171 D1 -0.08316 -0.00088 0.00000 -0.00829 -0.00843 -0.09160 D2 3.14149 0.00290 0.00000 -0.00015 -0.00031 3.14118 D3 -2.86169 -0.01012 0.00000 -0.03260 -0.03249 -2.89418 D4 0.36296 -0.00634 0.00000 -0.02446 -0.02437 0.33860 D5 -1.21694 0.01097 0.00000 -0.00843 -0.00839 -1.22533 D6 2.78394 0.01236 0.00000 -0.00009 -0.00014 2.78380 D7 0.10108 0.00155 0.00000 0.01589 0.01577 0.11685 D8 1.84183 0.00721 0.00000 -0.01642 -0.01635 1.82548 D9 -0.44048 0.00860 0.00000 -0.00808 -0.00810 -0.44858 D10 -3.12333 -0.00221 0.00000 0.00790 0.00781 -3.11552 D11 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14144 D12 -0.88657 -0.00733 0.00000 -0.01657 -0.01654 -0.90312 D13 1.53235 -0.00561 0.00000 -0.02934 -0.02924 1.50311 D14 -1.53249 0.00561 0.00000 0.02935 0.02926 -1.50323 D15 0.72238 -0.00171 0.00000 0.01278 0.01271 0.73509 D16 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D17 0.88685 0.00732 0.00000 0.01656 0.01653 0.90338 D18 -3.14146 0.00000 0.00000 -0.00002 -0.00002 -3.14148 D19 -0.72254 0.00171 0.00000 -0.01279 -0.01272 -0.73525 D20 1.21718 -0.01095 0.00000 0.00847 0.00843 1.22561 D21 -1.84163 -0.00719 0.00000 0.01644 0.01637 -1.82526 D22 -0.10099 -0.00156 0.00000 -0.01591 -0.01578 -0.11677 D23 3.12339 0.00220 0.00000 -0.00794 -0.00784 3.11555 D24 -2.78397 -0.01233 0.00000 0.00016 0.00021 -2.78376 D25 0.44041 -0.00857 0.00000 0.00813 0.00815 0.44856 D26 2.86157 0.01014 0.00000 0.03262 0.03251 2.89408 D27 0.08324 0.00087 0.00000 0.00826 0.00840 0.09164 D28 -0.36304 0.00636 0.00000 0.02450 0.02441 -0.33864 D29 -3.14138 -0.00291 0.00000 0.00014 0.00029 -3.14108 D30 1.10879 -0.00338 0.00000 -0.03583 -0.03580 1.07299 D31 -1.94975 0.00040 0.00000 -0.02769 -0.02767 -1.97742 D32 -3.14140 0.00000 0.00000 0.00003 0.00003 -3.14137 D33 -1.65148 0.00815 0.00000 -0.01901 -0.01905 -1.67053 D34 0.83316 0.00882 0.00000 -0.00657 -0.00680 0.82636 D35 -0.83282 -0.00882 0.00000 0.00660 0.00683 -0.82599 D36 0.65710 -0.00068 0.00000 -0.01244 -0.01225 0.64484 D37 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D38 1.65132 -0.00815 0.00000 0.01901 0.01905 1.67037 D39 3.14124 0.00000 0.00000 -0.00003 -0.00003 3.14120 D40 -0.65730 0.00067 0.00000 0.01240 0.01221 -0.64509 D41 -1.10855 0.00340 0.00000 0.03587 0.03584 -1.07271 D42 1.95002 -0.00038 0.00000 0.02775 0.02773 1.97775 Item Value Threshold Converged? Maximum Force 0.029415 0.000450 NO RMS Force 0.009062 0.000300 NO Maximum Displacement 0.127727 0.001800 NO RMS Displacement 0.042156 0.001200 NO Predicted change in Energy=-9.320786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941496 -0.188587 -0.280483 2 6 0 1.264136 0.469760 0.698248 3 6 0 0.399963 -0.169544 1.589711 4 6 0 -0.399666 0.169453 -1.589490 5 6 0 -1.264172 -0.469754 -0.698246 6 6 0 -1.941847 0.188669 0.280175 7 1 0 1.977213 -1.249438 -0.456169 8 1 0 2.742931 0.369046 -0.736203 9 1 0 1.331818 1.543016 0.738836 10 1 0 0.214367 0.385224 2.496440 11 1 0 0.236101 -1.229443 1.690987 12 1 0 -0.235687 1.229334 -1.690776 13 1 0 -0.213777 -0.385363 -2.496131 14 1 0 -1.331890 -1.543010 -0.738804 15 1 0 -2.743498 -0.368907 0.735585 16 1 0 -1.977625 1.249542 0.455717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360202 0.000000 3 C 2.423698 1.396500 0.000000 4 C 2.706054 2.844673 3.295701 0.000000 5 C 3.244978 3.037305 2.845034 1.396521 0.000000 6 C 3.941702 3.245324 2.706894 2.423704 1.360174 7 H 1.075894 2.190159 2.799913 2.991191 3.342616 8 H 1.077466 2.062674 3.345064 3.262491 4.094129 9 H 2.099802 1.076154 2.127253 3.210267 3.585472 10 H 3.320171 2.083905 1.079060 4.137442 3.622580 11 H 2.806857 2.220288 1.077262 3.622519 2.921708 12 H 2.956272 2.921276 3.622500 1.077263 2.220314 13 H 3.097259 3.622087 4.137313 1.079061 2.083948 14 H 3.572054 3.585485 3.210561 2.127260 1.076154 15 H 4.797298 4.094616 3.263529 3.345049 2.062631 16 H 4.239069 3.343037 2.992102 2.799896 2.190120 6 7 8 9 10 6 C 0.000000 7 H 4.239031 0.000000 8 H 4.797156 1.812245 0.000000 9 H 3.572325 3.105217 2.354822 0.000000 10 H 3.098342 3.807577 4.104130 2.382929 0.000000 11 H 2.957176 2.764443 3.838048 3.129491 1.804544 12 H 2.806887 3.544783 3.243989 2.908347 4.295096 13 H 3.320183 3.115848 3.522584 4.070936 5.069801 14 H 2.099781 3.334100 4.501125 4.336163 4.071339 15 H 1.077466 4.947799 5.728144 4.501517 3.523959 16 H 1.075893 4.766254 4.947685 3.334470 3.117118 11 12 13 14 15 11 H 0.000000 12 H 4.207670 0.000000 13 H 4.294976 1.804528 0.000000 14 H 2.908745 3.129505 2.382965 0.000000 15 H 3.245200 3.838061 4.104113 2.354778 0.000000 16 H 3.545679 2.764451 3.807555 3.105189 1.812254 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 -1.800591 -0.765787 -0.234781 2 6 0 -1.415876 0.371551 0.404442 3 6 0 -0.778662 1.431916 -0.243476 4 6 0 0.778287 -1.431743 0.243365 5 6 0 1.415874 -0.371504 -0.404437 6 6 0 1.800969 0.765617 0.234884 7 1 0 -1.750314 -0.977083 -1.288523 8 1 0 -2.483138 -1.391348 0.316340 9 1 0 -1.532806 0.426516 1.472811 10 1 0 -0.847629 2.372654 0.280574 11 1 0 -0.604747 1.538798 -1.301220 12 1 0 0.604261 -1.538665 1.301088 13 1 0 0.846950 -2.372470 -0.280743 14 1 0 1.532831 -0.426429 -1.472806 15 1 0 2.483800 1.390934 -0.316162 16 1 0 1.750786 0.976790 1.288655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7261244 2.7421341 1.9825629 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 217.4972925056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.548130539 A.U. after 12 cycles Convg = 0.7841D-08 -V/T = 2.0028 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 -0.003609695 0.014667860 -0.024749807 2 6 -0.020022944 -0.034302921 0.023779557 3 6 -0.004972143 0.028210605 0.010758854 4 6 0.005101252 -0.028178590 -0.010773221 5 6 0.019972658 0.034286314 -0.023678714 6 6 0.003552822 -0.014685240 0.024640016 7 1 -0.006156894 0.003248002 0.009736476 8 1 -0.005913678 -0.002526233 -0.012961087 9 1 0.006120331 -0.002768066 0.005648297 10 1 -0.011864480 -0.001898869 -0.002756479 11 1 0.007995246 0.003693465 -0.009678753 12 1 -0.008013251 -0.003692783 0.009671017 13 1 0.011841379 0.001902463 0.002755231 14 1 -0.006116728 0.002768321 -0.005649105 15 1 0.005914578 0.002525664 0.012975013 16 1 0.006171548 -0.003249993 -0.009717296 ------------------------------------------------------------------- Cartesian Forces: Max 0.034302921 RMS 0.013943493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030951007 RMS 0.008937736 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 Eigenvalues --- 0.00046 0.00515 0.01028 0.01959 0.02063 Eigenvalues --- 0.02264 0.02421 0.02436 0.02492 0.02803 Eigenvalues --- 0.02827 0.03083 0.03539 0.03714 0.06743 Eigenvalues --- 0.07020 0.09703 0.10310 0.10802 0.10864 Eigenvalues --- 0.11478 0.12192 0.13482 0.13771 0.15923 Eigenvalues --- 0.15941 0.17059 0.21823 0.36031 0.36031 Eigenvalues --- 0.36031 0.36035 0.36059 0.36059 0.36059 Eigenvalues --- 0.36082 0.36367 0.36379 0.44117 0.47361 Eigenvalues --- 0.49976 0.499761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D5 D20 D6 1 0.84804 0.30781 -0.14179 0.14157 -0.11398 D24 D1 D27 D14 D13 1 0.11378 0.09959 -0.09944 0.09514 -0.09512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03780 0.01134 -0.03772 0.00046 2 R2 0.00117 -0.00312 0.00000 0.00515 3 R3 0.00161 0.00675 0.00000 0.01028 4 R4 -0.03884 0.01574 0.00009 0.01959 5 R5 -0.00006 -0.00557 -0.00908 0.02063 6 R6 0.63573 0.30781 0.00005 0.02264 7 R7 -0.00180 0.00682 0.00002 0.02421 8 R8 -0.00166 -0.00312 0.01022 0.02436 9 R9 -0.03882 0.01566 0.00003 0.02492 10 R10 -0.00166 -0.00312 -0.01152 0.02803 11 R11 -0.00180 0.00681 0.00970 0.02827 12 R12 0.03781 0.01142 0.00001 0.03083 13 R13 -0.00006 -0.00557 0.00757 0.03539 14 R14 0.00161 0.00675 -0.00003 0.03714 15 R15 0.00117 -0.00312 0.00011 0.06743 16 R16 -0.65258 0.84804 -0.01549 0.07020 17 A1 0.00016 0.01270 -0.00267 0.09703 18 A2 -0.00825 0.00981 -0.00001 0.10310 19 A3 -0.00906 -0.01140 -0.00551 0.10802 20 A4 0.00873 0.02524 -0.00003 0.10864 21 A5 -0.00744 -0.01020 -0.00001 0.11478 22 A6 -0.00167 -0.00959 -0.00956 0.12192 23 A7 -0.09201 0.06164 -0.02890 0.13482 24 A8 0.01042 0.01458 -0.00004 0.13771 25 A9 0.00910 0.00253 0.00001 0.15923 26 A10 0.02902 -0.02292 -0.00071 0.15941 27 A11 -0.00500 -0.00119 0.00006 0.17059 28 A12 0.01016 -0.02471 0.04892 0.21823 29 A13 -0.09200 0.06141 0.00035 0.36031 30 A14 -0.00501 -0.00122 -0.00020 0.36031 31 A15 0.02901 -0.02291 0.00025 0.36031 32 A16 0.00911 0.00258 -0.00915 0.36035 33 A17 0.01042 0.01459 -0.00081 0.36059 34 A18 0.01016 -0.02467 0.00002 0.36059 35 A19 0.00871 0.02523 -0.00072 0.36059 36 A20 -0.00166 -0.00958 0.00654 0.36082 37 A21 -0.00744 -0.01021 0.00000 0.36367 38 A22 -0.00826 0.00979 -0.00448 0.36379 39 A23 0.00016 0.01265 0.01788 0.44117 40 A24 -0.00905 -0.01142 0.03272 0.47361 41 A25 0.07364 -0.02225 0.00001 0.49976 42 A26 0.00169 0.01094 -0.00007 0.49976 43 A27 -0.01769 -0.00846 0.000001000.00000 44 A28 0.07363 -0.02202 0.000001000.00000 45 A29 -0.01769 -0.00847 0.000001000.00000 46 A30 0.00168 0.01098 0.000001000.00000 47 D1 -0.01513 0.09959 0.000001000.00000 48 D2 -0.01000 0.02876 0.000001000.00000 49 D3 0.04901 0.06153 0.000001000.00000 50 D4 0.05414 -0.00929 0.000001000.00000 51 D5 0.08968 -0.14179 0.000001000.00000 52 D6 0.06725 -0.11398 0.000001000.00000 53 D7 -0.00941 -0.08895 0.000001000.00000 54 D8 0.08428 -0.07132 0.000001000.00000 55 D9 0.06186 -0.04351 0.000001000.00000 56 D10 -0.01481 -0.01848 0.000001000.00000 57 D11 0.00004 -0.00013 0.000001000.00000 58 D12 0.03902 -0.01289 0.000001000.00000 59 D13 0.09026 -0.09512 0.000001000.00000 60 D14 -0.09028 0.09514 0.000001000.00000 61 D15 -0.05130 0.08238 0.000001000.00000 62 D16 -0.00005 0.00015 0.000001000.00000 63 D17 -0.03897 0.01280 0.000001000.00000 64 D18 0.00002 0.00004 0.000001000.00000 65 D19 0.05126 -0.08220 0.000001000.00000 66 D20 -0.08967 0.14157 0.000001000.00000 67 D21 -0.08423 0.07109 0.000001000.00000 68 D22 0.00940 0.08904 0.000001000.00000 69 D23 0.01484 0.01856 0.000001000.00000 70 D24 -0.06730 0.11378 0.000001000.00000 71 D25 -0.06186 0.04331 0.000001000.00000 72 D26 -0.04895 -0.06175 0.000001000.00000 73 D27 0.01513 -0.09944 0.000001000.00000 74 D28 -0.05413 0.00908 0.000001000.00000 75 D29 0.00995 -0.02861 0.000001000.00000 76 D30 0.07590 0.07656 0.000001000.00000 77 D31 0.08103 0.00573 0.000001000.00000 78 D32 -0.00003 -0.00016 0.000001000.00000 79 D33 0.09054 -0.00126 0.000001000.00000 80 D34 0.04262 -0.01952 0.000001000.00000 81 D35 -0.04267 0.01943 0.000001000.00000 82 D36 0.04791 0.01834 0.000001000.00000 83 D37 -0.00002 0.00007 0.000001000.00000 84 D38 -0.09052 0.00118 0.000001000.00000 85 D39 0.00005 0.00008 0.000001000.00000 86 D40 -0.04787 -0.01819 0.000001000.00000 87 D41 -0.07591 -0.07679 0.000001000.00000 88 D42 -0.08108 -0.00597 0.000001000.00000 RFO step: Lambda0=3.795044941D-02 Lambda=-2.95983907D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.03380315 RMS(Int)= 0.00226378 Iteration 2 RMS(Cart)= 0.00354541 RMS(Int)= 0.00012660 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00012660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57041 0.02475 0.00000 0.01640 0.01636 2.58677 R2 2.03314 -0.00500 0.00000 -0.00402 -0.00402 2.02913 R3 2.03612 -0.00022 0.00000 0.00128 0.00128 2.03739 R4 2.63900 -0.00621 0.00000 0.00067 0.00065 2.63966 R5 2.03364 -0.00216 0.00000 -0.00261 -0.00261 2.03102 R6 6.22797 -0.00923 0.00000 0.10720 0.10716 6.33514 R7 2.03913 -0.00125 0.00000 0.00059 0.00059 2.03972 R8 2.03573 -0.00576 0.00000 -0.00453 -0.00453 2.03120 R9 2.63904 -0.00613 0.00000 0.00069 0.00068 2.63972 R10 2.03573 -0.00576 0.00000 -0.00453 -0.00453 2.03120 R11 2.03913 -0.00125 0.00000 0.00059 0.00059 2.03972 R12 2.57036 0.02470 0.00000 0.01639 0.01635 2.58671 R13 2.03364 -0.00216 0.00000 -0.00261 -0.00261 2.03102 R14 2.03611 -0.00022 0.00000 0.00128 0.00128 2.03739 R15 2.03314 -0.00500 0.00000 -0.00402 -0.00402 2.02913 R16 7.44874 -0.03095 0.00000 0.22236 0.22243 7.67116 A1 2.22846 -0.01127 0.00000 -0.01573 -0.01579 2.21267 A2 2.00893 0.01033 0.00000 0.02185 0.02183 2.03076 A3 2.00044 0.00287 0.00000 0.00167 0.00145 2.00189 A4 2.14828 0.02146 0.00000 0.03158 0.03149 2.17977 A5 2.06977 -0.01075 0.00000 -0.01466 -0.01469 2.05508 A6 2.06167 -0.01094 0.00000 -0.01554 -0.01557 2.04610 A7 1.03243 -0.01121 0.00000 0.00899 0.00911 1.04153 A8 1.99049 0.01216 0.00000 0.02871 0.02904 2.01953 A9 2.22000 -0.01124 0.00000 -0.02016 -0.02023 2.19977 A10 2.36882 0.00534 0.00000 -0.00859 -0.00904 2.35978 A11 1.72641 -0.00614 0.00000 -0.01185 -0.01195 1.71446 A12 1.98305 0.00250 0.00000 -0.00319 -0.00346 1.97959 A13 1.03269 -0.01117 0.00000 0.00899 0.00911 1.04180 A14 1.72639 -0.00613 0.00000 -0.01185 -0.01195 1.71444 A15 2.36860 0.00533 0.00000 -0.00859 -0.00903 2.35958 A16 2.22001 -0.01123 0.00000 -0.02015 -0.02021 2.19980 A17 1.99053 0.01213 0.00000 0.02867 0.02900 2.01952 A18 1.98302 0.00251 0.00000 -0.00318 -0.00344 1.97958 A19 2.14829 0.02146 0.00000 0.03158 0.03150 2.17979 A20 2.06165 -0.01094 0.00000 -0.01554 -0.01557 2.04608 A21 2.06977 -0.01075 0.00000 -0.01466 -0.01469 2.05508 A22 2.00890 0.01036 0.00000 0.02187 0.02186 2.03076 A23 2.22843 -0.01128 0.00000 -0.01575 -0.01581 2.21263 A24 2.00045 0.00286 0.00000 0.00166 0.00145 2.00190 A25 0.87723 -0.00894 0.00000 -0.01030 -0.01021 0.86702 A26 1.72167 -0.00234 0.00000 -0.00571 -0.00584 1.71583 A27 2.40898 -0.00085 0.00000 -0.00963 -0.00963 2.39935 A28 0.87695 -0.00899 0.00000 -0.01032 -0.01023 0.86673 A29 2.40922 -0.00084 0.00000 -0.00962 -0.00962 2.39960 A30 1.72171 -0.00233 0.00000 -0.00569 -0.00583 1.71588 D1 -0.09160 -0.00093 0.00000 0.02409 0.02410 -0.06750 D2 3.14118 0.00273 0.00000 0.00691 0.00692 -3.13509 D3 -2.89418 -0.00900 0.00000 -0.00541 -0.00549 -2.89966 D4 0.33860 -0.00535 0.00000 -0.02259 -0.02266 0.31594 D5 -1.22533 0.01238 0.00000 -0.02831 -0.02810 -1.25342 D6 2.78380 0.01195 0.00000 -0.00737 -0.00744 2.77636 D7 0.11685 0.00186 0.00000 -0.02170 -0.02175 0.09511 D8 1.82548 0.00874 0.00000 -0.01118 -0.01097 1.81451 D9 -0.44858 0.00831 0.00000 0.00977 0.00968 -0.43890 D10 -3.11552 -0.00178 0.00000 -0.00457 -0.00462 -3.12015 D11 -3.14144 0.00000 0.00000 -0.00003 -0.00003 -3.14147 D12 -0.90312 -0.00650 0.00000 -0.01902 -0.01901 -0.92213 D13 1.50311 -0.00468 0.00000 -0.05721 -0.05704 1.44607 D14 -1.50323 0.00468 0.00000 0.05723 0.05707 -1.44616 D15 0.73509 -0.00182 0.00000 0.03825 0.03809 0.77318 D16 3.14132 0.00000 0.00000 0.00006 0.00006 3.14138 D17 0.90338 0.00650 0.00000 0.01897 0.01896 0.92234 D18 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D19 -0.73525 0.00182 0.00000 -0.03820 -0.03805 -0.77330 D20 1.22561 -0.01235 0.00000 0.02829 0.02808 1.25369 D21 -1.82526 -0.00872 0.00000 0.01115 0.01094 -1.81432 D22 -0.11677 -0.00187 0.00000 0.02171 0.02175 -0.09502 D23 3.11555 0.00177 0.00000 0.00456 0.00461 3.12016 D24 -2.78376 -0.01192 0.00000 0.00740 0.00747 -2.77629 D25 0.44856 -0.00829 0.00000 -0.00975 -0.00967 0.43889 D26 2.89408 0.00902 0.00000 0.00539 0.00547 2.89955 D27 0.09164 0.00091 0.00000 -0.02409 -0.02410 0.06754 D28 -0.33864 0.00537 0.00000 0.02258 0.02266 -0.31598 D29 -3.14108 -0.00274 0.00000 -0.00690 -0.00691 3.13519 D30 1.07299 -0.00183 0.00000 0.02111 0.02124 1.09423 D31 -1.97742 0.00182 0.00000 0.00393 0.00406 -1.97336 D32 -3.14137 0.00001 0.00000 -0.00003 -0.00003 -3.14140 D33 -1.67053 0.00834 0.00000 0.03542 0.03534 -1.63519 D34 0.82636 0.00863 0.00000 0.01085 0.01085 0.83721 D35 -0.82599 -0.00863 0.00000 -0.01088 -0.01088 -0.83688 D36 0.64484 -0.00030 0.00000 0.02456 0.02449 0.66933 D37 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D38 1.67037 -0.00834 0.00000 -0.03543 -0.03536 1.63501 D39 3.14120 -0.00001 0.00000 0.00001 0.00001 3.14122 D40 -0.64509 0.00029 0.00000 -0.02455 -0.02448 -0.66957 D41 -1.07271 0.00185 0.00000 -0.02115 -0.02128 -1.09399 D42 1.97775 -0.00180 0.00000 -0.00395 -0.00409 1.97367 Item Value Threshold Converged? Maximum Force 0.030951 0.000450 NO RMS Force 0.008938 0.000300 NO Maximum Displacement 0.115424 0.001800 NO RMS Displacement 0.036908 0.001200 NO Predicted change in Energy= 3.024817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002575 -0.190221 -0.269392 2 6 0 1.297946 0.455921 0.710288 3 6 0 0.430078 -0.164700 1.611851 4 6 0 -0.429776 0.164646 -1.611631 5 6 0 -1.297967 -0.455915 -0.710285 6 6 0 -2.002925 0.190268 0.269088 7 1 0 2.035589 -1.248911 -0.445637 8 1 0 2.798397 0.368968 -0.734542 9 1 0 1.364977 1.527838 0.750687 10 1 0 0.226347 0.383846 2.518844 11 1 0 0.267941 -1.222995 1.707021 12 1 0 -0.267535 1.222925 -1.706808 13 1 0 -0.225789 -0.383953 -2.518534 14 1 0 -1.365017 -1.527832 -0.750674 15 1 0 -2.798965 -0.368866 0.733932 16 1 0 -2.036013 1.248979 0.445191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368859 0.000000 3 C 2.452035 1.396846 0.000000 4 C 2.800691 2.908809 3.352410 0.000000 5 C 3.340443 3.096488 2.909169 1.396882 0.000000 6 C 4.059405 3.340805 2.801521 2.452052 1.368828 7 H 1.073767 2.187860 2.826028 3.071760 3.436783 8 H 1.078142 2.084814 3.376285 3.351437 4.178663 9 H 2.097336 1.074771 2.116678 3.264962 3.627808 10 H 3.355413 2.103424 1.079372 4.188003 3.668242 11 H 2.825205 2.207519 1.074864 3.664124 2.980578 12 H 3.035876 2.980164 3.664105 1.074865 2.207567 13 H 3.172030 3.667757 4.187877 1.079372 2.103451 14 H 3.655341 3.627817 3.265275 2.116697 1.074771 15 H 4.908499 4.179175 3.352483 3.376294 2.084786 16 H 4.346507 3.437223 3.072652 2.826004 2.187807 6 7 8 9 10 6 C 0.000000 7 H 4.346454 0.000000 8 H 4.908351 1.811871 0.000000 9 H 3.655653 3.096973 2.367188 0.000000 10 H 3.173094 3.837629 4.147310 2.394071 0.000000 11 H 3.036741 2.785531 3.859894 3.112097 1.800756 12 H 2.825265 3.606231 3.327835 2.966032 4.336370 13 H 3.355410 3.187301 3.590991 4.107710 5.115575 14 H 2.097310 3.425634 4.575164 4.363952 4.108126 15 H 1.078142 5.053590 5.833633 4.575607 3.592352 16 H 1.073767 4.859112 5.053486 3.426051 3.188536 11 12 13 14 15 11 H 0.000000 12 H 4.233613 0.000000 13 H 4.336251 1.800749 0.000000 14 H 2.966436 3.112125 2.394082 0.000000 15 H 3.329016 3.859941 4.147287 2.367164 0.000000 16 H 3.607087 2.785551 3.837583 3.096936 1.811875 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 -1.860695 -0.778384 -0.225896 2 6 0 -1.449954 0.368191 0.398952 3 6 0 -0.821243 1.442412 -0.235044 4 6 0 0.820865 -1.442241 0.234973 5 6 0 1.449943 -0.368145 -0.398948 6 6 0 1.861077 0.778217 0.225961 7 1 0 -1.814001 -0.989411 -1.277686 8 1 0 -2.529053 -1.414367 0.331968 9 1 0 -1.559134 0.422768 1.466769 10 1 0 -0.872965 2.387635 0.283533 11 1 0 -0.655134 1.543571 -1.292167 12 1 0 0.654658 -1.543435 1.292077 13 1 0 0.872319 -2.387444 -0.283666 14 1 0 1.559138 -0.422709 -1.466765 15 1 0 2.529722 1.413962 -0.331832 16 1 0 1.814491 0.989129 1.277780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6793982 2.5991427 1.8931566 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 214.9673038512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.544866588 A.U. after 10 cycles Convg = 0.7173D-08 -V/T = 2.0031 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 -0.011405463 0.014421285 -0.016140017 2 6 -0.015750712 -0.029263449 0.018448147 3 6 -0.002173062 0.022033209 0.006135740 4 6 0.002283961 -0.022014306 -0.006143910 5 6 0.015703674 0.029252121 -0.018360922 6 6 0.011356938 -0.014430519 0.016041576 7 1 -0.005488818 0.001374826 0.008477516 8 1 -0.007089793 -0.001638473 -0.010010882 9 1 0.006254270 -0.000966848 0.005210780 10 1 -0.009682973 -0.000226516 -0.005026052 11 1 0.006361946 0.001591560 -0.008696323 12 1 -0.006377415 -0.001591403 0.008690722 13 1 0.009663280 0.000231678 0.005022184 14 1 -0.006249850 0.000967004 -0.005212208 15 1 0.007093068 0.001636147 0.010023188 16 1 0.005500946 -0.001376315 -0.008459539 ------------------------------------------------------------------- Cartesian Forces: Max 0.029263449 RMS 0.011416731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033008775 RMS 0.007167915 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 4 5 6 Eigenvalues --- -0.00315 0.00506 0.01052 0.02012 0.02112 Eigenvalues --- 0.02140 0.02419 0.02446 0.02619 0.02745 Eigenvalues --- 0.02982 0.03096 0.03724 0.03769 0.06599 Eigenvalues --- 0.06727 0.09359 0.10094 0.10649 0.10725 Eigenvalues --- 0.11481 0.12186 0.13460 0.13785 0.15953 Eigenvalues --- 0.15971 0.17148 0.22377 0.36027 0.36031 Eigenvalues --- 0.36031 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36162 0.36367 0.36420 0.44662 0.47572 Eigenvalues --- 0.49976 0.499761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 D5 D20 R6 D22 1 0.81696 -0.18151 0.18150 0.16166 0.15873 D7 D1 D27 D14 D13 1 -0.15859 0.14187 -0.14172 0.11806 -0.11784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03904 -0.01330 -0.03638 -0.00315 2 R2 0.00097 0.00397 0.00002 0.00506 3 R3 0.00167 -0.00706 0.00001 0.01052 4 R4 -0.03910 -0.00923 0.00005 0.02012 5 R5 -0.00018 0.00505 0.00457 0.02112 6 R6 0.64239 0.16166 -0.00967 0.02140 7 R7 -0.00179 -0.00672 0.00001 0.02419 8 R8 -0.00189 0.00569 0.00816 0.02446 9 R9 -0.03908 -0.00925 0.00010 0.02619 10 R10 -0.00189 0.00569 -0.01429 0.02745 11 R11 -0.00179 -0.00671 0.00444 0.02982 12 R12 0.03906 -0.01327 0.00000 0.03096 13 R13 -0.00019 0.00505 0.00372 0.03724 14 R14 0.00167 -0.00706 -0.00002 0.03769 15 R15 0.00097 0.00398 0.00028 0.06599 16 R16 -0.64640 0.81696 -0.02044 0.06727 17 A1 -0.00012 -0.00165 -0.00667 0.09359 18 A2 -0.00586 0.00474 -0.00001 0.10094 19 A3 -0.00937 0.01933 0.00003 0.10649 20 A4 0.01149 -0.00720 -0.00877 0.10725 21 A5 -0.00926 0.00129 -0.00001 0.11481 22 A6 -0.00250 0.01284 -0.00727 0.12186 23 A7 -0.09451 0.05939 -0.02173 0.13460 24 A8 0.01032 0.02335 -0.00003 0.13785 25 A9 0.00853 -0.00526 0.00000 0.15953 26 A10 0.03074 -0.05880 -0.00072 0.15971 27 A11 -0.00535 -0.02287 0.00005 0.17148 28 A12 0.01064 -0.00067 0.03211 0.22377 29 A13 -0.09449 0.05931 -0.00703 0.36027 30 A14 -0.00536 -0.02290 -0.00072 0.36031 31 A15 0.03072 -0.05881 -0.00016 0.36031 32 A16 0.00854 -0.00523 -0.00083 0.36031 33 A17 0.01031 0.02332 -0.00052 0.36059 34 A18 0.01064 -0.00063 -0.00001 0.36059 35 A19 0.01147 -0.00717 -0.00044 0.36059 36 A20 -0.00249 0.01281 0.00184 0.36162 37 A21 -0.00926 0.00129 0.00000 0.36367 38 A22 -0.00587 0.00471 -0.00185 0.36420 39 A23 -0.00011 -0.00167 0.00709 0.44662 40 A24 -0.00937 0.01932 0.02398 0.47572 41 A25 0.07420 -0.04160 0.00001 0.49976 42 A26 0.00097 -0.00035 -0.00006 0.49976 43 A27 -0.01867 -0.03441 0.000001000.00000 44 A28 0.07419 -0.04154 0.000001000.00000 45 A29 -0.01867 -0.03437 0.000001000.00000 46 A30 0.00096 -0.00029 0.000001000.00000 47 D1 -0.01437 0.14187 0.000001000.00000 48 D2 -0.00967 0.02681 0.000001000.00000 49 D3 0.04853 0.04911 0.000001000.00000 50 D4 0.05323 -0.06595 0.000001000.00000 51 D5 0.08699 -0.18151 0.000001000.00000 52 D6 0.06854 -0.11301 0.000001000.00000 53 D7 -0.01028 -0.15859 0.000001000.00000 54 D8 0.08205 -0.06742 0.000001000.00000 55 D9 0.06361 0.00108 0.000001000.00000 56 D10 -0.01522 -0.04450 0.000001000.00000 57 D11 0.00003 0.00002 0.000001000.00000 58 D12 0.03823 -0.00742 0.000001000.00000 59 D13 0.08780 -0.11784 0.000001000.00000 60 D14 -0.08782 0.11806 0.000001000.00000 61 D15 -0.04962 0.11062 0.000001000.00000 62 D16 -0.00005 0.00020 0.000001000.00000 63 D17 -0.03818 0.00754 0.000001000.00000 64 D18 0.00001 0.00010 0.000001000.00000 65 D19 0.04959 -0.11032 0.000001000.00000 66 D20 -0.08699 0.18150 0.000001000.00000 67 D21 -0.08200 0.06740 0.000001000.00000 68 D22 0.01027 0.15873 0.000001000.00000 69 D23 0.01526 0.04463 0.000001000.00000 70 D24 -0.06859 0.11302 0.000001000.00000 71 D25 -0.06360 -0.00108 0.000001000.00000 72 D26 -0.04847 -0.04921 0.000001000.00000 73 D27 0.01437 -0.14172 0.000001000.00000 74 D28 -0.05322 0.06586 0.000001000.00000 75 D29 0.00963 -0.02665 0.000001000.00000 76 D30 0.07524 0.09412 0.000001000.00000 77 D31 0.07993 -0.02094 0.000001000.00000 78 D32 -0.00003 0.00002 0.000001000.00000 79 D33 0.09212 -0.00777 0.000001000.00000 80 D34 0.04332 -0.02153 0.000001000.00000 81 D35 -0.04337 0.02167 0.000001000.00000 82 D36 0.04878 0.01387 0.000001000.00000 83 D37 -0.00002 0.00012 0.000001000.00000 84 D38 -0.09210 0.00781 0.000001000.00000 85 D39 0.00005 0.00002 0.000001000.00000 86 D40 -0.04874 -0.01374 0.000001000.00000 87 D41 -0.07524 -0.09415 0.000001000.00000 88 D42 -0.07998 0.02092 0.000001000.00000 RFO step: Lambda0=3.483911615D-02 Lambda=-2.31474351D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.02976628 RMS(Int)= 0.00064626 Iteration 2 RMS(Cart)= 0.00044116 RMS(Int)= 0.00030962 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00030962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58677 0.01568 0.00000 0.00259 0.00253 2.58930 R2 2.02913 -0.00292 0.00000 -0.00023 -0.00023 2.02890 R3 2.03739 -0.00176 0.00000 -0.00468 -0.00468 2.03271 R4 2.63966 -0.00754 0.00000 -0.00964 -0.00985 2.62981 R5 2.03102 -0.00038 0.00000 0.00231 0.00231 2.03334 R6 6.33514 -0.01053 0.00000 0.02735 0.02749 6.36263 R7 2.03972 -0.00251 0.00000 -0.00510 -0.00510 2.03462 R8 2.03120 -0.00330 0.00000 0.00010 0.00010 2.03130 R9 2.63972 -0.00747 0.00000 -0.00960 -0.00980 2.62992 R10 2.03120 -0.00330 0.00000 0.00010 0.00010 2.03129 R11 2.03972 -0.00251 0.00000 -0.00510 -0.00510 2.03462 R12 2.58671 0.01564 0.00000 0.00257 0.00251 2.58922 R13 2.03102 -0.00038 0.00000 0.00231 0.00231 2.03334 R14 2.03739 -0.00176 0.00000 -0.00468 -0.00468 2.03271 R15 2.02913 -0.00291 0.00000 -0.00022 -0.00022 2.02890 R16 7.67116 -0.03301 0.00000 0.19361 0.19368 7.86485 A1 2.21267 -0.00915 0.00000 -0.01927 -0.01956 2.19311 A2 2.03076 0.00680 0.00000 0.01804 0.01784 2.04860 A3 2.00189 0.00371 0.00000 0.01428 0.01376 2.01566 A4 2.17977 0.01505 0.00000 0.01149 0.01122 2.19099 A5 2.05508 -0.00783 0.00000 -0.00659 -0.00678 2.04829 A6 2.04610 -0.00735 0.00000 -0.00249 -0.00268 2.04342 A7 1.04153 -0.00799 0.00000 0.00831 0.00858 1.05012 A8 2.01953 0.00841 0.00000 0.03063 0.03127 2.05080 A9 2.19977 -0.00905 0.00000 -0.01960 -0.01981 2.17996 A10 2.35978 0.00280 0.00000 -0.02568 -0.02633 2.33345 A11 1.71446 -0.00546 0.00000 -0.02157 -0.02198 1.69248 A12 1.97959 0.00357 0.00000 0.00673 0.00559 1.98518 A13 1.04180 -0.00795 0.00000 0.00838 0.00865 1.05045 A14 1.71444 -0.00546 0.00000 -0.02157 -0.02198 1.69247 A15 2.35958 0.00279 0.00000 -0.02568 -0.02633 2.33324 A16 2.19980 -0.00904 0.00000 -0.01960 -0.01981 2.17999 A17 2.01952 0.00838 0.00000 0.03057 0.03122 2.05074 A18 1.97958 0.00358 0.00000 0.00674 0.00560 1.98517 A19 2.17979 0.01505 0.00000 0.01151 0.01124 2.19103 A20 2.04608 -0.00736 0.00000 -0.00251 -0.00271 2.04338 A21 2.05508 -0.00783 0.00000 -0.00659 -0.00678 2.04830 A22 2.03076 0.00683 0.00000 0.01805 0.01784 2.04861 A23 2.21263 -0.00915 0.00000 -0.01927 -0.01956 2.19307 A24 2.00190 0.00370 0.00000 0.01428 0.01377 2.01567 A25 0.86702 -0.00539 0.00000 -0.01770 -0.01767 0.84935 A26 1.71583 -0.00276 0.00000 -0.01058 -0.01093 1.70490 A27 2.39935 -0.00175 0.00000 -0.02176 -0.02153 2.37783 A28 0.86673 -0.00544 0.00000 -0.01779 -0.01777 0.84896 A29 2.39960 -0.00174 0.00000 -0.02173 -0.02150 2.37810 A30 1.71588 -0.00276 0.00000 -0.01056 -0.01091 1.70497 D1 -0.06750 -0.00110 0.00000 0.04334 0.04322 -0.02428 D2 -3.13509 0.00143 0.00000 0.00370 0.00369 -3.13140 D3 -2.89966 -0.00750 0.00000 -0.01184 -0.01215 -2.91181 D4 0.31594 -0.00497 0.00000 -0.05148 -0.05168 0.26425 D5 -1.25342 0.00934 0.00000 -0.04658 -0.04659 -1.30001 D6 2.77636 0.01028 0.00000 -0.00670 -0.00659 2.76977 D7 0.09511 0.00130 0.00000 -0.05567 -0.05586 0.03925 D8 1.81451 0.00680 0.00000 -0.00729 -0.00732 1.80719 D9 -0.43890 0.00774 0.00000 0.03259 0.03268 -0.40621 D10 -3.12015 -0.00124 0.00000 -0.01638 -0.01659 -3.13673 D11 -3.14147 0.00000 0.00000 0.00005 0.00005 -3.14142 D12 -0.92213 -0.00525 0.00000 -0.01195 -0.01206 -0.93418 D13 1.44607 -0.00373 0.00000 -0.06535 -0.06483 1.38124 D14 -1.44616 0.00373 0.00000 0.06551 0.06498 -1.38118 D15 0.77318 -0.00152 0.00000 0.05350 0.05287 0.82605 D16 3.14138 0.00000 0.00000 0.00010 0.00010 3.14148 D17 0.92234 0.00525 0.00000 0.01204 0.01214 0.93448 D18 -3.14150 0.00000 0.00000 0.00003 0.00003 -3.14147 D19 -0.77330 0.00151 0.00000 -0.05337 -0.05275 -0.82604 D20 1.25369 -0.00932 0.00000 0.04668 0.04669 1.30038 D21 -1.81432 -0.00678 0.00000 0.00736 0.00740 -1.80692 D22 -0.09502 -0.00131 0.00000 0.05571 0.05590 -0.03912 D23 3.12016 0.00123 0.00000 0.01639 0.01660 3.13676 D24 -2.77629 -0.01025 0.00000 0.00685 0.00674 -2.76955 D25 0.43889 -0.00772 0.00000 -0.03247 -0.03255 0.40634 D26 2.89955 0.00752 0.00000 0.01188 0.01219 2.91174 D27 0.06754 0.00108 0.00000 -0.04335 -0.04323 0.02431 D28 -0.31598 0.00499 0.00000 0.05155 0.05175 -0.26423 D29 3.13519 -0.00144 0.00000 -0.00368 -0.00367 3.13152 D30 1.09423 -0.00093 0.00000 0.02779 0.02774 1.12197 D31 -1.97336 0.00160 0.00000 -0.01185 -0.01179 -1.98515 D32 -3.14140 0.00001 0.00000 0.00008 0.00008 -3.14132 D33 -1.63519 0.00727 0.00000 0.03115 0.03090 -1.60429 D34 0.83721 0.00721 0.00000 0.00682 0.00666 0.84387 D35 -0.83688 -0.00721 0.00000 -0.00671 -0.00655 -0.84343 D36 0.66933 0.00006 0.00000 0.02436 0.02427 0.69360 D37 -3.14145 0.00000 0.00000 0.00003 0.00003 -3.14142 D38 1.63501 -0.00727 0.00000 -0.03108 -0.03083 1.60418 D39 3.14122 -0.00001 0.00000 -0.00001 -0.00001 3.14121 D40 -0.66957 -0.00007 0.00000 -0.02434 -0.02425 -0.69382 D41 -1.09399 0.00095 0.00000 -0.02772 -0.02766 -1.12166 D42 1.97367 -0.00158 0.00000 0.01195 0.01189 1.98556 Item Value Threshold Converged? Maximum Force 0.033009 0.000450 NO RMS Force 0.007168 0.000300 NO Maximum Displacement 0.100977 0.001800 NO RMS Displacement 0.029798 0.001200 NO Predicted change in Energy= 3.733520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055921 -0.194946 -0.254385 2 6 0 1.319710 0.448706 0.705382 3 6 0 0.459526 -0.164374 1.611395 4 6 0 -0.459111 0.164294 -1.611102 5 6 0 -1.319728 -0.448690 -0.705343 6 6 0 -2.056360 0.195023 0.253997 7 1 0 2.080416 -1.255831 -0.417610 8 1 0 2.835497 0.366040 -0.738750 9 1 0 1.388098 1.521828 0.744110 10 1 0 0.219494 0.374695 2.511958 11 1 0 0.298221 -1.224527 1.685581 12 1 0 -0.297676 1.224424 -1.685310 13 1 0 -0.218879 -0.374857 -2.511562 14 1 0 -1.388133 -1.521811 -0.744046 15 1 0 -2.836180 -0.365908 0.738032 16 1 0 -2.080953 1.255934 0.417051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370200 0.000000 3 C 2.455717 1.391634 0.000000 4 C 2.880125 2.934483 3.366958 0.000000 5 C 3.415078 3.124436 2.934937 1.391694 0.000000 6 C 4.161897 3.415546 2.881212 2.455757 1.370156 7 H 1.073648 2.178356 2.816989 3.144897 3.506458 8 H 1.075665 2.095224 3.383750 3.414109 4.234478 9 H 2.095302 1.075995 2.111328 3.286655 3.649133 10 H 3.368918 2.116523 1.076673 4.183826 3.660355 11 H 2.813007 2.191789 1.074917 3.656568 2.989347 12 H 3.098641 2.988826 3.656553 1.074915 2.191856 13 H 3.209662 3.659814 4.183697 1.076673 2.116542 14 H 3.723149 3.649135 3.287032 2.111355 1.075996 15 H 4.994675 4.235102 3.415415 3.383786 2.095188 16 H 4.435043 3.507030 3.146072 2.816994 2.178296 6 7 8 9 10 6 C 0.000000 7 H 4.434969 0.000000 8 H 4.994504 1.817621 0.000000 9 H 3.723562 3.089383 2.372695 0.000000 10 H 3.210948 3.834582 4.172607 2.409738 0.000000 11 H 3.099775 2.756920 3.852928 3.101074 1.801834 12 H 2.813103 3.662520 3.383722 2.971930 4.313533 13 H 3.368890 3.232261 3.608463 4.096241 5.098015 14 H 2.095266 3.494014 4.626344 4.380160 4.096677 15 H 1.075664 5.128391 5.906316 4.626890 3.610049 16 H 1.073649 4.931797 5.128282 3.494565 3.233772 11 12 13 14 15 11 H 0.000000 12 H 4.208961 0.000000 13 H 4.313391 1.801832 0.000000 14 H 2.972415 3.101110 2.409725 0.000000 15 H 3.385195 3.853018 4.172555 2.372659 0.000000 16 H 3.663649 2.756990 3.834524 3.089339 1.817627 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 -1.924150 -0.760710 -0.220265 2 6 0 -1.463646 0.369953 0.401815 3 6 0 -0.838656 1.442060 -0.227964 4 6 0 0.838159 -1.441847 0.227862 5 6 0 1.463630 -0.369878 -0.401804 6 6 0 1.924645 0.760478 0.220358 7 1 0 -1.881339 -0.956223 -1.275093 8 1 0 -2.573782 -1.406063 0.344139 9 1 0 -1.566029 0.422280 1.471650 10 1 0 -0.841643 2.389547 0.283390 11 1 0 -0.674435 1.522455 -1.287215 12 1 0 0.673819 -1.522298 1.287089 13 1 0 0.840928 -2.389287 -0.283580 14 1 0 1.566022 -0.422176 -1.471640 15 1 0 2.574593 1.405574 -0.343976 16 1 0 1.881971 0.955851 1.275219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7239955 2.4928278 1.8419100 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 213.7822900863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.541084701 A.U. after 11 cycles Convg = 0.3015D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017701699 0.011527922 -0.014471027 2 6 -0.009659172 -0.021161336 0.018224331 3 6 -0.004725477 0.015008585 0.004452118 4 6 0.004847916 -0.014989568 -0.004458588 5 6 0.009603935 0.021150790 -0.018121474 6 6 0.017649228 -0.011540310 0.014358586 7 1 -0.003802772 0.001368348 0.007121255 8 1 -0.005568794 -0.001259637 -0.008486103 9 1 0.005321358 -0.001288775 0.004528324 10 1 -0.007551541 0.001342514 -0.004699624 11 1 0.005699120 0.001568062 -0.006856217 12 1 -0.005715382 -0.001567271 0.006849511 13 1 0.007532825 -0.001335153 0.004693129 14 1 -0.005316702 0.001288591 -0.004529500 15 1 0.005571229 0.001257878 0.008497308 16 1 0.003815926 -0.001370639 -0.007102029 ------------------------------------------------------------------- Cartesian Forces: Max 0.021161336 RMS 0.009522912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032224834 RMS 0.006201921 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 5 6 7 Eigenvalues --- -0.00131 0.00497 0.01080 0.02075 0.02108 Eigenvalues --- 0.02268 0.02393 0.02417 0.02814 0.02861 Eigenvalues --- 0.02981 0.03112 0.03781 0.03863 0.06422 Eigenvalues --- 0.06847 0.09067 0.09913 0.10380 0.10778 Eigenvalues --- 0.11581 0.12209 0.13509 0.13883 0.15990 Eigenvalues --- 0.16000 0.17149 0.22244 0.36026 0.36031 Eigenvalues --- 0.36031 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36157 0.36367 0.36414 0.44766 0.47559 Eigenvalues --- 0.49976 0.499761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D22 D7 D20 1 0.78273 0.31986 0.16977 -0.16960 0.16560 D5 D27 D1 D30 D41 1 -0.16520 -0.13837 0.13831 0.10504 -0.10479 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03919 -0.00113 -0.03459 -0.00131 2 R2 0.00091 0.00068 0.00002 0.00497 3 R3 0.00144 -0.00269 0.00000 0.01080 4 R4 -0.03922 -0.00709 0.00032 0.02075 5 R5 -0.00009 0.00031 0.01143 0.02108 6 R6 0.64589 0.31986 0.00030 0.02268 7 R7 -0.00207 -0.00362 -0.00937 0.02393 8 R8 -0.00195 0.00176 0.00000 0.02417 9 R9 -0.03919 -0.00698 0.00027 0.02814 10 R10 -0.00195 0.00175 -0.01211 0.02861 11 R11 -0.00207 -0.00362 0.00145 0.02981 12 R12 0.03920 -0.00119 -0.00001 0.03112 13 R13 -0.00009 0.00031 -0.00399 0.03781 14 R14 0.00144 -0.00268 0.00002 0.03863 15 R15 0.00091 0.00069 0.00013 0.06422 16 R16 -0.63969 0.78273 -0.01538 0.06847 17 A1 0.00018 -0.00165 -0.00677 0.09067 18 A2 -0.00299 -0.00315 -0.00001 0.09913 19 A3 -0.00918 0.02202 0.00001 0.10380 20 A4 0.01333 0.00848 -0.00826 0.10778 21 A5 -0.01139 -0.00842 0.00001 0.11581 22 A6 -0.00202 0.00270 -0.00762 0.12209 23 A7 -0.09755 0.04771 -0.01718 0.13509 24 A8 0.00926 0.01839 -0.00003 0.13883 25 A9 0.00646 -0.00176 0.00000 0.15990 26 A10 0.03397 -0.07176 -0.00067 0.16000 27 A11 -0.00729 -0.03235 0.00007 0.17149 28 A12 0.01180 0.01115 0.02528 0.22244 29 A13 -0.09753 0.04795 -0.00542 0.36026 30 A14 -0.00730 -0.03234 -0.00044 0.36031 31 A15 0.03396 -0.07185 -0.00011 0.36031 32 A16 0.00647 -0.00178 -0.00044 0.36031 33 A17 0.00926 0.01835 0.00050 0.36059 34 A18 0.01181 0.01114 -0.00001 0.36059 35 A19 0.01330 0.00850 0.00021 0.36059 36 A20 -0.00200 0.00268 0.00204 0.36157 37 A21 -0.01138 -0.00843 0.00000 0.36367 38 A22 -0.00300 -0.00318 -0.00224 0.36414 39 A23 0.00018 -0.00163 0.00713 0.44766 40 A24 -0.00917 0.02205 0.01929 0.47559 41 A25 0.07418 -0.02994 0.00001 0.49976 42 A26 0.00115 0.00004 -0.00006 0.49976 43 A27 -0.02193 -0.04249 0.000001000.00000 44 A28 0.07417 -0.03028 0.000001000.00000 45 A29 -0.02193 -0.04234 0.000001000.00000 46 A30 0.00114 0.00012 0.000001000.00000 47 D1 -0.01137 0.13831 0.000001000.00000 48 D2 -0.00834 0.03990 0.000001000.00000 49 D3 0.04799 0.05199 0.000001000.00000 50 D4 0.05102 -0.04643 0.000001000.00000 51 D5 0.08620 -0.16520 0.000001000.00000 52 D6 0.07091 -0.08551 0.000001000.00000 53 D7 -0.01223 -0.16960 0.000001000.00000 54 D8 0.08302 -0.06723 0.000001000.00000 55 D9 0.06772 0.01246 0.000001000.00000 56 D10 -0.01541 -0.07162 0.000001000.00000 57 D11 0.00004 0.00017 0.000001000.00000 58 D12 0.03872 0.00517 0.000001000.00000 59 D13 0.08442 -0.09636 0.000001000.00000 60 D14 -0.08443 0.09657 0.000001000.00000 61 D15 -0.04575 0.10157 0.000001000.00000 62 D16 -0.00005 0.00005 0.000001000.00000 63 D17 -0.03866 -0.00492 0.000001000.00000 64 D18 0.00002 0.00007 0.000001000.00000 65 D19 0.04572 -0.10145 0.000001000.00000 66 D20 -0.08619 0.16560 0.000001000.00000 67 D21 -0.08296 0.06753 0.000001000.00000 68 D22 0.01221 0.16977 0.000001000.00000 69 D23 0.01545 0.07170 0.000001000.00000 70 D24 -0.07095 0.08590 0.000001000.00000 71 D25 -0.06771 -0.01217 0.000001000.00000 72 D26 -0.04793 -0.05198 0.000001000.00000 73 D27 0.01137 -0.13837 0.000001000.00000 74 D28 -0.05100 0.04653 0.000001000.00000 75 D29 0.00830 -0.03986 0.000001000.00000 76 D30 0.07836 0.10504 0.000001000.00000 77 D31 0.08138 0.00662 0.000001000.00000 78 D32 -0.00004 0.00034 0.000001000.00000 79 D33 0.09466 0.00112 0.000001000.00000 80 D34 0.04560 -0.01540 0.000001000.00000 81 D35 -0.04566 0.01591 0.000001000.00000 82 D36 0.04904 0.01668 0.000001000.00000 83 D37 -0.00002 0.00017 0.000001000.00000 84 D38 -0.09464 -0.00097 0.000001000.00000 85 D39 0.00006 -0.00020 0.000001000.00000 86 D40 -0.04900 -0.01671 0.000001000.00000 87 D41 -0.07836 -0.10479 0.000001000.00000 88 D42 -0.08143 -0.00627 0.000001000.00000 RFO step: Lambda0=3.393688601D-02 Lambda=-1.84595417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.02885920 RMS(Int)= 0.00061235 Iteration 2 RMS(Cart)= 0.00039672 RMS(Int)= 0.00032667 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00032667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58930 0.01317 0.00000 0.00623 0.00602 2.59533 R2 2.02890 -0.00252 0.00000 -0.00130 -0.00130 2.02760 R3 2.03271 -0.00087 0.00000 -0.00212 -0.00212 2.03060 R4 2.62981 -0.00548 0.00000 -0.00672 -0.00693 2.62288 R5 2.03334 -0.00078 0.00000 0.00006 0.00006 2.03339 R6 6.36263 -0.00857 0.00000 0.11964 0.11968 6.48231 R7 2.03462 -0.00158 0.00000 -0.00297 -0.00297 2.03165 R8 2.03130 -0.00287 0.00000 -0.00123 -0.00123 2.03006 R9 2.62992 -0.00540 0.00000 -0.00663 -0.00685 2.62307 R10 2.03129 -0.00288 0.00000 -0.00124 -0.00124 2.03006 R11 2.03462 -0.00158 0.00000 -0.00297 -0.00297 2.03165 R12 2.58922 0.01311 0.00000 0.00617 0.00597 2.59519 R13 2.03334 -0.00078 0.00000 0.00006 0.00006 2.03340 R14 2.03271 -0.00087 0.00000 -0.00212 -0.00212 2.03060 R15 2.02890 -0.00252 0.00000 -0.00130 -0.00130 2.02761 R16 7.86485 -0.03222 0.00000 0.17241 0.17265 8.03749 A1 2.19311 -0.00708 0.00000 -0.01550 -0.01569 2.17742 A2 2.04860 0.00490 0.00000 0.01264 0.01262 2.06122 A3 2.01566 0.00300 0.00000 0.01227 0.01171 2.02737 A4 2.19099 0.01206 0.00000 0.01594 0.01566 2.20665 A5 2.04829 -0.00620 0.00000 -0.00953 -0.00958 2.03872 A6 2.04342 -0.00594 0.00000 -0.00556 -0.00561 2.03781 A7 1.05012 -0.00674 0.00000 0.00309 0.00318 1.05330 A8 2.05080 0.00611 0.00000 0.02444 0.02480 2.07559 A9 2.17996 -0.00717 0.00000 -0.01338 -0.01379 2.16617 A10 2.33345 0.00237 0.00000 -0.03132 -0.03156 2.30190 A11 1.69248 -0.00460 0.00000 -0.02382 -0.02434 1.66814 A12 1.98518 0.00333 0.00000 0.01032 0.00886 1.99404 A13 1.05045 -0.00669 0.00000 0.00328 0.00338 1.05383 A14 1.69247 -0.00460 0.00000 -0.02379 -0.02431 1.66815 A15 2.33324 0.00236 0.00000 -0.03136 -0.03159 2.30165 A16 2.17999 -0.00716 0.00000 -0.01342 -0.01383 2.16616 A17 2.05074 0.00608 0.00000 0.02441 0.02477 2.07551 A18 1.98517 0.00334 0.00000 0.01030 0.00885 1.99403 A19 2.19103 0.01207 0.00000 0.01595 0.01567 2.20670 A20 2.04338 -0.00594 0.00000 -0.00557 -0.00562 2.03776 A21 2.04830 -0.00620 0.00000 -0.00953 -0.00958 2.03872 A22 2.04861 0.00492 0.00000 0.01262 0.01259 2.06120 A23 2.19307 -0.00709 0.00000 -0.01546 -0.01565 2.17742 A24 2.01567 0.00299 0.00000 0.01230 0.01174 2.02741 A25 0.84935 -0.00345 0.00000 -0.00815 -0.00807 0.84127 A26 1.70490 -0.00230 0.00000 -0.00879 -0.00905 1.69584 A27 2.37783 -0.00163 0.00000 -0.02523 -0.02520 2.35263 A28 0.84896 -0.00350 0.00000 -0.00841 -0.00834 0.84062 A29 2.37810 -0.00161 0.00000 -0.02514 -0.02511 2.35300 A30 1.70497 -0.00229 0.00000 -0.00877 -0.00903 1.69594 D1 -0.02428 -0.00204 0.00000 0.04003 0.04002 0.01573 D2 -3.13140 0.00088 0.00000 0.00957 0.00968 -3.12172 D3 -2.91181 -0.00660 0.00000 -0.00758 -0.00785 -2.91967 D4 0.26425 -0.00368 0.00000 -0.03804 -0.03819 0.22606 D5 -1.30001 0.00899 0.00000 -0.03829 -0.03821 -1.33822 D6 2.76977 0.00969 0.00000 0.00578 0.00610 2.77587 D7 0.03925 0.00205 0.00000 -0.05972 -0.05989 -0.02064 D8 1.80719 0.00607 0.00000 -0.00798 -0.00796 1.79924 D9 -0.40621 0.00677 0.00000 0.03608 0.03635 -0.36986 D10 -3.13673 -0.00086 0.00000 -0.02941 -0.02963 3.11682 D11 -3.14142 0.00000 0.00000 0.00015 0.00015 -3.14127 D12 -0.93418 -0.00380 0.00000 -0.00183 -0.00194 -0.93612 D13 1.38124 -0.00204 0.00000 -0.05037 -0.04978 1.33146 D14 -1.38118 0.00203 0.00000 0.05056 0.04996 -1.33122 D15 0.82605 -0.00177 0.00000 0.04858 0.04788 0.87393 D16 3.14148 -0.00001 0.00000 0.00004 0.00004 3.14152 D17 0.93448 0.00380 0.00000 0.00200 0.00211 0.93659 D18 -3.14147 0.00000 0.00000 0.00002 0.00002 -3.14145 D19 -0.82604 0.00176 0.00000 -0.04852 -0.04782 -0.87386 D20 1.30038 -0.00896 0.00000 0.03860 0.03851 1.33889 D21 -1.80692 -0.00604 0.00000 0.00822 0.00820 -1.79872 D22 -0.03912 -0.00206 0.00000 0.05979 0.05995 0.02083 D23 3.13676 0.00085 0.00000 0.02942 0.02964 -3.11679 D24 -2.76955 -0.00966 0.00000 -0.00544 -0.00576 -2.77531 D25 0.40634 -0.00674 0.00000 -0.03581 -0.03608 0.37026 D26 2.91174 0.00662 0.00000 0.00767 0.00794 2.91968 D27 0.02431 0.00202 0.00000 -0.04013 -0.04012 -0.01581 D28 -0.26423 0.00371 0.00000 0.03819 0.03834 -0.22589 D29 3.13152 -0.00089 0.00000 -0.00961 -0.00972 3.12180 D30 1.12197 -0.00109 0.00000 0.03468 0.03468 1.15665 D31 -1.98515 0.00183 0.00000 0.00423 0.00435 -1.98081 D32 -3.14132 0.00001 0.00000 0.00026 0.00026 -3.14106 D33 -1.60429 0.00615 0.00000 0.03585 0.03563 -1.56866 D34 0.84387 0.00584 0.00000 0.00851 0.00852 0.85239 D35 -0.84343 -0.00583 0.00000 -0.00819 -0.00820 -0.85163 D36 0.69360 0.00031 0.00000 0.02740 0.02717 0.72077 D37 -3.14142 0.00000 0.00000 0.00007 0.00006 -3.14136 D38 1.60418 -0.00615 0.00000 -0.03569 -0.03546 1.56871 D39 3.14121 -0.00001 0.00000 -0.00010 -0.00009 3.14111 D40 -0.69382 -0.00033 0.00000 -0.02744 -0.02720 -0.72102 D41 -1.12166 0.00111 0.00000 -0.03447 -0.03447 -1.15613 D42 1.98556 -0.00180 0.00000 -0.00395 -0.00407 1.98148 Item Value Threshold Converged? Maximum Force 0.032225 0.000450 NO RMS Force 0.006202 0.000300 NO Maximum Displacement 0.090837 0.001800 NO RMS Displacement 0.028799 0.001200 NO Predicted change in Energy= 4.618201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103721 -0.198456 -0.236959 2 6 0 1.345670 0.438401 0.714862 3 6 0 0.498104 -0.165483 1.633233 4 6 0 -0.497391 0.165304 -1.632722 5 6 0 -1.345681 -0.438382 -0.714732 6 6 0 -2.104429 0.198638 0.236318 7 1 0 2.120982 -1.259433 -0.395933 8 1 0 2.865914 0.368320 -0.739426 9 1 0 1.412425 1.511776 0.750114 10 1 0 0.228282 0.372730 2.523943 11 1 0 0.325562 -1.224372 1.688239 12 1 0 -0.324709 1.224163 -1.687789 13 1 0 -0.227363 -0.373023 -2.523302 14 1 0 -1.412465 -1.511760 -0.749864 15 1 0 -2.866947 -0.368077 0.738361 16 1 0 -2.121813 1.259652 0.395056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373387 0.000000 3 C 2.465099 1.387966 0.000000 4 C 2.974266 2.997100 3.430291 0.000000 5 C 3.490589 3.171098 2.997826 1.388070 0.000000 6 C 4.253258 3.491372 2.976094 2.465156 1.373314 7 H 1.072960 2.172007 2.819215 3.227290 3.576802 8 H 1.074545 2.104996 3.394257 3.485830 4.288230 9 H 2.092151 1.076026 2.104538 3.337408 3.681853 10 H 3.386164 2.127356 1.075101 4.224629 3.691108 11 H 2.814381 2.180114 1.074263 3.692863 3.030694 12 H 3.166390 3.029904 3.692875 1.074259 2.180202 13 H 3.269830 3.690331 4.224471 1.075101 2.127400 14 H 3.788324 3.681828 3.337946 2.104600 1.076027 15 H 5.068290 4.289184 3.487895 3.394308 2.104916 16 H 4.514494 3.577732 3.229251 2.819261 2.171942 6 7 8 9 10 6 C 0.000000 7 H 4.514401 0.000000 8 H 5.068055 1.822771 0.000000 9 H 3.789008 3.081408 2.374626 0.000000 10 H 3.271861 3.843429 4.196034 2.417869 0.000000 11 H 3.168263 2.751097 3.857929 3.089961 1.805160 12 H 2.814479 3.717330 3.436849 3.007279 4.332369 13 H 3.386101 3.290311 3.646939 4.117842 5.122347 14 H 2.092088 3.560081 4.673257 4.401329 4.118393 15 H 1.074545 5.192357 5.965889 4.674078 3.649320 16 H 1.072963 4.997275 5.192200 3.560965 3.292678 11 12 13 14 15 11 H 0.000000 12 H 4.220870 0.000000 13 H 4.332159 1.805148 0.000000 14 H 3.007935 3.090014 2.417906 0.000000 15 H 3.439131 3.858031 4.195935 2.374520 0.000000 16 H 3.719185 2.751197 3.843355 3.081353 1.822795 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 -1.966595 -0.779361 -0.215143 2 6 0 -1.492900 0.353051 0.400851 3 6 0 -0.900539 1.443295 -0.221182 4 6 0 0.899707 -1.442968 0.220973 5 6 0 1.492863 -0.352899 -0.400842 6 6 0 1.967428 0.778954 0.215348 7 1 0 -1.921979 -0.965601 -1.270874 8 1 0 -2.583426 -1.446929 0.358023 9 1 0 -1.586875 0.398396 1.471806 10 1 0 -0.880665 2.387522 0.292513 11 1 0 -0.728030 1.512897 -1.279217 12 1 0 0.727080 -1.512666 1.278979 13 1 0 0.879603 -2.387126 -0.292840 14 1 0 1.586834 -0.398120 -1.471803 15 1 0 2.584681 1.446198 -0.357740 16 1 0 1.922991 0.964999 1.271123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7040540 2.3836943 1.7765855 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 212.0558420803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.536462458 A.U. after 11 cycles Convg = 0.8866D-08 -V/T = 2.0031 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 -0.023144451 0.009877408 -0.012012089 2 6 -0.004170611 -0.015067993 0.016462670 3 6 -0.007076837 0.009667128 0.000478653 4 6 0.007249997 -0.009633392 -0.000491384 5 6 0.004082296 0.015058785 -0.016310005 6 6 0.023078808 -0.009910974 0.011858007 7 1 -0.002141034 0.000787175 0.006120481 8 1 -0.004825232 -0.001207588 -0.006920703 9 1 0.004916853 -0.000718597 0.004229942 10 1 -0.005830094 0.002169790 -0.004710844 11 1 0.005545642 0.000969126 -0.004844017 12 1 -0.005564281 -0.000967343 0.004834523 13 1 0.005806777 -0.002162267 0.004702733 14 1 -0.004909694 0.000718521 -0.004232898 15 1 0.004825086 0.001210653 0.006934167 16 1 0.002156775 -0.000790433 -0.006099238 ------------------------------------------------------------------- Cartesian Forces: Max 0.023144451 RMS 0.008429642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031325869 RMS 0.005265241 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 6 7 8 Eigenvalues --- -0.00167 0.00488 0.01107 0.02164 0.02169 Eigenvalues --- 0.02286 0.02370 0.02416 0.02911 0.02979 Eigenvalues --- 0.03044 0.03170 0.03828 0.03953 0.06282 Eigenvalues --- 0.06784 0.08906 0.09725 0.10182 0.10801 Eigenvalues --- 0.11683 0.12249 0.13588 0.13933 0.16000 Eigenvalues --- 0.16008 0.17171 0.22334 0.36025 0.36031 Eigenvalues --- 0.36031 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36157 0.36367 0.36416 0.45013 0.47630 Eigenvalues --- 0.49976 0.499761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D20 D5 D22 1 0.79381 0.31676 0.16678 -0.16523 0.16267 D7 D27 D1 D30 D41 1 -0.16249 -0.12461 0.12392 0.10302 -0.10187 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.7947 Tangent TS vect // Eig F Eigenval 1 R1 0.03969 0.00497 0.00901 0.02169 2 R2 0.00083 -0.00173 0.00005 0.00488 3 R3 0.00132 0.00346 0.00000 0.01107 4 R4 -0.03949 0.00591 0.00155 0.02164 5 R5 -0.00009 -0.00235 -0.03374 -0.00167 6 R6 0.65274 0.66688 -0.00391 0.02286 7 R7 -0.00224 0.00300 -0.00873 0.02370 8 R8 -0.00204 -0.00279 0.00000 0.02416 9 R9 -0.03945 0.00583 -0.01048 0.02911 10 R10 -0.00204 -0.00279 0.00011 0.02979 11 R11 -0.00224 0.00299 -0.00322 0.03044 12 R12 0.03971 0.00500 -0.00002 0.03170 13 R13 -0.00009 -0.00235 -0.00443 0.03828 14 R14 0.00132 0.00346 0.00005 0.03953 15 R15 0.00083 -0.00173 0.00019 0.06282 16 R16 -0.63135 -0.33053 -0.01314 0.06784 17 A1 0.00014 0.03646 -0.00652 0.08906 18 A2 -0.00036 0.06994 0.00000 0.09725 19 A3 -0.00911 -0.06917 0.00001 0.10182 20 A4 0.01473 0.01586 -0.00693 0.10801 21 A5 -0.01297 -0.00870 0.00003 0.11683 22 A6 -0.00177 -0.00732 -0.00606 0.12249 23 A7 -0.09947 -0.07129 -0.01217 0.13588 24 A8 0.00720 0.00697 -0.00004 0.13933 25 A9 0.00387 0.02380 0.00000 0.16000 26 A10 0.03514 -0.01079 -0.00048 0.16008 27 A11 -0.00810 0.00118 0.00013 0.17171 28 A12 0.01297 0.00092 0.01713 0.22334 29 A13 -0.09944 -0.07129 -0.00418 0.36025 30 A14 -0.00813 0.00180 0.00011 0.36031 31 A15 0.03512 -0.01148 -0.00007 0.36031 32 A16 0.00388 0.02295 0.00011 0.36031 33 A17 0.00721 0.00778 0.00038 0.36059 34 A18 0.01298 0.00086 0.00000 0.36059 35 A19 0.01467 0.01499 0.00015 0.36059 36 A20 -0.00173 -0.00685 0.00116 0.36157 37 A21 -0.01295 -0.00828 0.00000 0.36367 38 A22 -0.00039 0.04195 -0.00107 0.36416 39 A23 0.00016 0.01501 0.00512 0.45013 40 A24 -0.00909 -0.04418 0.01408 0.47630 41 A25 0.07528 0.06822 0.00002 0.49976 42 A26 0.00071 -0.05305 0.00010 0.49976 43 A27 -0.02498 -0.07555 0.000001000.00000 44 A28 0.07526 0.06198 0.000001000.00000 45 A29 -0.02497 -0.04565 0.000001000.00000 46 A30 0.00069 -0.01848 0.000001000.00000 47 D1 -0.00865 0.14373 0.000001000.00000 48 D2 -0.00727 0.19079 0.000001000.00000 49 D3 0.04778 -0.06948 0.000001000.00000 50 D4 0.04916 -0.02243 0.000001000.00000 51 D5 0.08373 0.04209 0.000001000.00000 52 D6 0.07229 0.07706 0.000001000.00000 53 D7 -0.01504 -0.03476 0.000001000.00000 54 D8 0.08234 -0.00494 0.000001000.00000 55 D9 0.07089 0.03003 0.000001000.00000 56 D10 -0.01644 -0.08180 0.000001000.00000 57 D11 0.00007 0.00053 0.000001000.00000 58 D12 0.03937 0.04784 0.000001000.00000 59 D13 0.08084 0.04139 0.000001000.00000 60 D14 -0.08082 -0.04171 0.000001000.00000 61 D15 -0.04152 0.00560 0.000001000.00000 62 D16 -0.00005 -0.00085 0.000001000.00000 63 D17 -0.03929 -0.04823 0.000001000.00000 64 D18 0.00001 -0.00092 0.000001000.00000 65 D19 0.04149 -0.00737 0.000001000.00000 66 D20 -0.08370 -0.03276 0.000001000.00000 67 D21 -0.08226 0.01299 0.000001000.00000 68 D22 0.01503 0.04251 0.000001000.00000 69 D23 0.01647 0.08826 0.000001000.00000 70 D24 -0.07231 -0.06881 0.000001000.00000 71 D25 -0.07087 -0.02306 0.000001000.00000 72 D26 -0.04771 0.00780 0.000001000.00000 73 D27 0.00865 -0.06320 0.000001000.00000 74 D28 -0.04912 -0.03796 0.000001000.00000 75 D29 0.00723 -0.10896 0.000001000.00000 76 D30 0.08077 0.08178 0.000001000.00000 77 D31 0.08214 0.12883 0.000001000.00000 78 D32 -0.00004 0.00545 0.000001000.00000 79 D33 0.09629 0.17775 0.000001000.00000 80 D34 0.04685 0.00153 0.000001000.00000 81 D35 -0.04690 0.07447 0.000001000.00000 82 D36 0.04943 0.24677 0.000001000.00000 83 D37 -0.00001 0.07055 0.000001000.00000 84 D38 -0.09628 -0.24611 0.000001000.00000 85 D39 0.00006 -0.07381 0.000001000.00000 86 D40 -0.04939 -0.25003 0.000001000.00000 87 D41 -0.08077 -0.08348 0.000001000.00000 88 D42 -0.08219 -0.12924 0.000001000.00000 RFO step: Lambda0=2.494335756D-02 Lambda=-3.89849766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03001930 RMS(Int)= 0.00243139 Iteration 2 RMS(Cart)= 0.00359815 RMS(Int)= 0.00033319 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00033319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59533 0.00961 0.00000 0.00058 0.00046 2.59579 R2 2.02760 -0.00172 0.00000 -0.00002 -0.00002 2.02758 R3 2.03060 -0.00082 0.00000 -0.00101 -0.00101 2.02958 R4 2.62288 -0.00407 0.00000 -0.00208 -0.00222 2.62065 R5 2.03339 -0.00027 0.00000 0.00052 0.00052 2.03391 R6 6.48231 -0.00866 0.00000 -0.22296 -0.22277 6.25954 R7 2.03165 -0.00135 0.00000 -0.00093 -0.00093 2.03071 R8 2.03006 -0.00209 0.00000 0.00016 0.00016 2.03023 R9 2.62307 -0.00395 0.00000 -0.00207 -0.00221 2.62086 R10 2.03006 -0.00210 0.00000 0.00016 0.00016 2.03022 R11 2.03165 -0.00135 0.00000 -0.00093 -0.00093 2.03071 R12 2.59519 0.00953 0.00000 0.00058 0.00046 2.59565 R13 2.03340 -0.00027 0.00000 0.00052 0.00052 2.03391 R14 2.03060 -0.00082 0.00000 -0.00102 -0.00102 2.02958 R15 2.02761 -0.00172 0.00000 -0.00002 -0.00002 2.02758 R16 8.03749 -0.03133 0.00000 0.00972 0.00974 8.04723 A1 2.17742 -0.00530 0.00000 -0.01424 -0.01470 2.16272 A2 2.06122 0.00339 0.00000 -0.01712 -0.01665 2.04457 A3 2.02737 0.00234 0.00000 0.01977 0.01776 2.04513 A4 2.20665 0.00841 0.00000 -0.00137 -0.00148 2.20517 A5 2.03872 -0.00422 0.00000 0.00127 0.00132 2.04003 A6 2.03781 -0.00419 0.00000 0.00012 0.00017 2.03798 A7 1.05330 -0.00522 0.00000 0.01384 0.01368 1.06698 A8 2.07559 0.00405 0.00000 0.00061 0.00053 2.07612 A9 2.16617 -0.00557 0.00000 -0.01008 -0.01027 2.15590 A10 2.30190 0.00156 0.00000 0.00867 0.00873 2.31062 A11 1.66814 -0.00338 0.00000 -0.00057 -0.00044 1.66770 A12 1.99404 0.00299 0.00000 0.00020 0.00003 1.99407 A13 1.05383 -0.00514 0.00000 0.01380 0.01381 1.06764 A14 1.66815 -0.00337 0.00000 -0.00075 -0.00061 1.66754 A15 2.30165 0.00153 0.00000 0.00889 0.00883 2.31049 A16 2.16616 -0.00555 0.00000 -0.00983 -0.00998 2.15619 A17 2.07551 0.00401 0.00000 0.00037 0.00019 2.07570 A18 1.99403 0.00300 0.00000 0.00022 0.00009 1.99411 A19 2.20670 0.00842 0.00000 -0.00112 -0.00120 2.20550 A20 2.03776 -0.00420 0.00000 -0.00002 0.00002 2.03778 A21 2.03872 -0.00422 0.00000 0.00115 0.00118 2.03990 A22 2.06120 0.00344 0.00000 -0.00885 -0.00847 2.05272 A23 2.17742 -0.00532 0.00000 -0.00789 -0.00803 2.16939 A24 2.02741 0.00232 0.00000 0.01238 0.01187 2.03927 A25 0.84127 -0.00178 0.00000 -0.01739 -0.01704 0.82423 A26 1.69584 -0.00187 0.00000 0.01352 0.01258 1.70842 A27 2.35263 -0.00146 0.00000 0.02389 0.02282 2.37545 A28 0.84062 -0.00186 0.00000 -0.01550 -0.01543 0.82519 A29 2.35300 -0.00143 0.00000 0.01503 0.01465 2.36765 A30 1.69594 -0.00186 0.00000 0.00328 0.00299 1.69892 D1 0.01573 -0.00283 0.00000 -0.05529 -0.05503 -0.03930 D2 -3.12172 0.00007 0.00000 -0.06039 -0.06003 3.10143 D3 -2.91967 -0.00574 0.00000 0.01121 0.01076 -2.90890 D4 0.22606 -0.00285 0.00000 0.00610 0.00576 0.23182 D5 -1.33822 0.00781 0.00000 0.00543 0.00563 -1.33259 D6 2.77587 0.00869 0.00000 -0.00853 -0.00842 2.76745 D7 -0.02064 0.00281 0.00000 0.02403 0.02400 0.00336 D8 1.79924 0.00491 0.00000 0.01054 0.01063 1.80987 D9 -0.36986 0.00579 0.00000 -0.00342 -0.00342 -0.37327 D10 3.11682 -0.00008 0.00000 0.02913 0.02900 -3.13736 D11 -3.14127 0.00000 0.00000 -0.00016 -0.00016 -3.14143 D12 -0.93612 -0.00292 0.00000 -0.01547 -0.01550 -0.95162 D13 1.33146 -0.00099 0.00000 -0.00825 -0.00827 1.32319 D14 -1.33122 0.00098 0.00000 0.00835 0.00834 -1.32287 D15 0.87393 -0.00195 0.00000 -0.00696 -0.00699 0.86694 D16 3.14152 -0.00001 0.00000 0.00026 0.00023 -3.14144 D17 0.93659 0.00292 0.00000 0.01557 0.01560 0.95219 D18 -3.14145 0.00000 0.00000 0.00027 0.00027 -3.14118 D19 -0.87386 0.00193 0.00000 0.00749 0.00749 -0.86637 D20 1.33889 -0.00776 0.00000 -0.00823 -0.00826 1.33063 D21 -1.79872 -0.00487 0.00000 -0.01295 -0.01294 -1.81166 D22 0.02083 -0.00282 0.00000 -0.02633 -0.02627 -0.00544 D23 -3.11679 0.00007 0.00000 -0.03105 -0.03095 3.13545 D24 -2.77531 -0.00864 0.00000 0.00606 0.00605 -2.76926 D25 0.37026 -0.00575 0.00000 0.00134 0.00137 0.37163 D26 2.91968 0.00578 0.00000 0.00705 0.00717 2.92685 D27 -0.01581 0.00281 0.00000 0.03147 0.03146 0.01565 D28 -0.22589 0.00289 0.00000 0.01176 0.01185 -0.21404 D29 3.12180 -0.00008 0.00000 0.03618 0.03614 -3.12524 D30 1.15665 -0.00134 0.00000 -0.03306 -0.03322 1.12343 D31 -1.98081 0.00155 0.00000 -0.03817 -0.03823 -2.01903 D32 -3.14106 0.00001 0.00000 -0.00164 -0.00169 3.14044 D33 -1.56866 0.00518 0.00000 -0.04521 -0.04554 -1.61420 D34 0.85239 0.00471 0.00000 0.00400 0.00392 0.85632 D35 -0.85163 -0.00470 0.00000 -0.02653 -0.02680 -0.87843 D36 0.72077 0.00047 0.00000 -0.07010 -0.07065 0.65012 D37 -3.14136 0.00000 0.00000 -0.02089 -0.02119 3.12064 D38 1.56871 -0.00519 0.00000 0.06544 0.06605 1.63476 D39 3.14111 -0.00002 0.00000 0.02187 0.02220 -3.11987 D40 -0.72102 -0.00049 0.00000 0.07108 0.07166 -0.64936 D41 -1.15613 0.00138 0.00000 0.03354 0.03367 -1.12246 D42 1.98148 -0.00151 0.00000 0.03826 0.03836 2.01984 Item Value Threshold Converged? Maximum Force 0.031326 0.000450 NO RMS Force 0.005265 0.000300 NO Maximum Displacement 0.112898 0.001800 NO RMS Displacement 0.033106 0.001200 NO Predicted change in Energy=-8.931327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102722 -0.198605 -0.263418 2 6 0 1.336145 0.441693 0.679578 3 6 0 0.467286 -0.158819 1.578275 4 6 0 -0.469719 0.159025 -1.582901 5 6 0 -1.339345 -0.441482 -0.684774 6 6 0 -2.104797 0.198214 0.259439 7 1 0 2.136124 -1.264140 -0.384812 8 1 0 2.881670 0.373186 -0.732234 9 1 0 1.417667 1.513860 0.726817 10 1 0 0.194156 0.372133 2.471735 11 1 0 0.305432 -1.219719 1.628496 12 1 0 -0.307402 1.219851 -1.633092 13 1 0 -0.196591 -0.372093 -2.476264 14 1 0 -1.422294 -1.513470 -0.733599 15 1 0 -2.875599 -0.371121 0.744426 16 1 0 -2.125592 1.261485 0.401726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373631 0.000000 3 C 2.463344 1.386790 0.000000 4 C 2.913141 2.908584 3.312407 0.000000 5 C 3.476256 3.130448 2.909503 1.386900 0.000000 6 C 4.258410 3.475037 2.912458 2.463581 1.373559 7 H 1.072948 2.163968 2.803652 3.201755 3.584080 8 H 1.074008 2.094410 3.383893 3.464291 4.299175 9 H 2.093419 1.076300 2.103821 3.276065 3.662931 10 H 3.383700 2.126218 1.074607 4.114149 3.602380 11 H 2.802188 2.173270 1.074350 3.579786 2.943155 12 H 3.113956 2.941976 3.579631 1.074345 2.173532 13 H 3.195877 3.601509 4.114062 1.074608 2.126062 14 H 3.791527 3.664522 3.278773 2.103795 1.076300 15 H 5.082243 4.289949 3.451849 3.389066 2.099438 16 H 4.522490 3.568317 3.181909 2.809996 2.167662 6 7 8 9 10 6 C 0.000000 7 H 4.531992 0.000000 8 H 5.087129 1.832314 0.000000 9 H 3.789079 3.077204 2.360778 0.000000 10 H 3.195260 3.822105 4.181883 2.417697 0.000000 11 H 3.113527 2.721547 3.840233 3.085862 1.804835 12 H 2.802864 3.701248 3.420317 2.937937 4.221350 13 H 3.383869 3.257527 3.615629 4.052453 5.018890 14 H 2.093273 3.584154 4.699317 4.400332 4.054945 15 H 1.074007 5.214406 5.990047 4.688880 3.599920 16 H 1.072951 5.015939 5.210337 3.567080 3.233746 11 12 13 14 15 11 H 0.000000 12 H 4.118862 0.000000 13 H 4.221321 1.804856 0.000000 14 H 2.941227 3.085955 2.417017 0.000000 15 H 3.408909 3.844402 4.189264 2.366773 0.000000 16 H 3.683913 2.729108 3.830463 3.079604 1.829032 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 1.997669 -0.704028 0.216049 2 6 0 1.458729 0.400147 -0.398119 3 6 0 0.784838 1.440041 0.224518 4 6 0 -0.785904 -1.441440 -0.224788 5 6 0 -1.460663 -0.401941 0.397812 6 6 0 -1.998261 0.703166 -0.215694 7 1 0 1.982874 -0.866111 1.276581 8 1 0 2.672985 -1.305986 -0.362819 9 1 0 1.570507 0.465885 -1.466579 10 1 0 0.715695 2.388549 -0.275815 11 1 0 0.615142 1.486773 1.284351 12 1 0 -0.615750 -1.488243 -1.284541 13 1 0 -0.716745 -2.389859 0.275714 14 1 0 -1.574164 -0.468924 1.466013 15 1 0 -2.662180 1.319301 0.361438 16 1 0 -1.966816 0.882942 -1.273009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8440260 2.4256785 1.8197996 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 213.5123635312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.537375376 A.U. after 15 cycles Convg = 0.4437D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023544337 0.010666319 -0.006114115 2 6 -0.004730484 -0.013675385 0.018305784 3 6 -0.005387517 0.008748396 0.004517393 4 6 0.005696922 -0.008691249 -0.004686149 5 6 0.003682991 0.013764843 -0.017801243 6 6 0.024849923 -0.010558837 0.008636098 7 1 -0.002456561 0.001432683 0.003029801 8 1 -0.004347032 -0.002631481 -0.009584865 9 1 0.003927758 -0.000807861 0.003225071 10 1 -0.005426520 0.002257434 -0.004128217 11 1 0.004497791 0.001127420 -0.004555339 12 1 -0.004452210 -0.001167662 0.004597040 13 1 0.005365889 -0.002187914 0.004125300 14 1 -0.004033898 0.000870331 -0.003273580 15 1 0.004197657 0.002069231 0.008188161 16 1 0.002159629 -0.001216267 -0.004481141 ------------------------------------------------------------------- Cartesian Forces: Max 0.024849923 RMS 0.008317306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032650134 RMS 0.005362731 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 6 7 8 9 Eigenvalues --- -0.00158 0.00493 0.01089 0.01907 0.02013 Eigenvalues --- 0.02193 0.02369 0.02417 0.02926 0.02997 Eigenvalues --- 0.03056 0.03078 0.03875 0.03957 0.06334 Eigenvalues --- 0.07087 0.08784 0.09940 0.10227 0.11062 Eigenvalues --- 0.11651 0.12208 0.13590 0.13964 0.16000 Eigenvalues --- 0.16008 0.17201 0.22031 0.36027 0.36031 Eigenvalues --- 0.36031 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36157 0.36367 0.36415 0.44744 0.47579 Eigenvalues --- 0.49976 0.499771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D22 D7 D20 1 0.79688 0.29895 0.17219 -0.17120 0.16282 D5 D1 D27 D15 D30 1 -0.16159 0.13249 -0.12821 0.10115 0.10000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03994 0.00555 -0.03428 -0.00158 2 R2 0.00075 0.00071 0.00049 0.00493 3 R3 0.00121 -0.00269 0.00014 0.01089 4 R4 -0.03982 -0.00764 0.01348 0.01907 5 R5 -0.00007 0.00224 0.00176 0.02013 6 R6 0.64719 0.29895 -0.00268 0.02193 7 R7 -0.00240 -0.00410 0.00912 0.02369 8 R8 -0.00215 0.00188 0.00019 0.02417 9 R9 -0.03978 -0.00653 0.00897 0.02926 10 R10 -0.00215 0.00172 -0.00034 0.02997 11 R11 -0.00240 -0.00431 -0.00474 0.03056 12 R12 0.03987 0.00291 0.00272 0.03078 13 R13 -0.00007 0.00205 -0.00284 0.03875 14 R14 0.00121 -0.00287 0.00015 0.03957 15 R15 0.00075 0.00071 0.00015 0.06334 16 R16 -0.63526 0.79688 -0.00909 0.07087 17 A1 -0.00220 0.00289 -0.00532 0.08784 18 A2 -0.00355 -0.00638 -0.00022 0.09940 19 A3 -0.00737 0.02207 -0.00031 0.10227 20 A4 0.01646 0.00592 -0.00661 0.11062 21 A5 -0.01403 -0.00956 -0.00024 0.11651 22 A6 -0.00243 0.00356 -0.00714 0.12208 23 A7 -0.10132 0.05474 -0.01186 0.13590 24 A8 0.00933 0.01422 -0.00048 0.13964 25 A9 0.00410 -0.00282 -0.00002 0.16000 26 A10 0.03695 -0.08129 -0.00106 0.16008 27 A11 -0.01043 -0.04007 0.00040 0.17201 28 A12 0.01345 0.01685 0.01809 0.22031 29 A13 -0.10129 0.05519 -0.00358 0.36027 30 A14 -0.01043 -0.04021 -0.00022 0.36031 31 A15 0.03693 -0.08159 -0.00009 0.36031 32 A16 0.00416 -0.00291 -0.00103 0.36031 33 A17 0.00930 0.01457 0.00040 0.36059 34 A18 0.01345 0.01665 0.00000 0.36059 35 A19 0.01650 0.00531 -0.00009 0.36059 36 A20 -0.00245 0.00423 0.00162 0.36157 37 A21 -0.01405 -0.00960 -0.00003 0.36367 38 A22 -0.00176 -0.01017 -0.00132 0.36415 39 A23 -0.00072 0.00023 0.00688 0.44744 40 A24 -0.00800 0.02539 0.01484 0.47579 41 A25 0.07236 -0.03144 0.00005 0.49976 42 A26 0.00385 0.00388 -0.00061 0.49977 43 A27 -0.02197 -0.04322 0.000001000.00000 44 A28 0.07246 -0.02978 0.000001000.00000 45 A29 -0.02325 -0.04402 0.000001000.00000 46 A30 0.00210 0.00124 0.000001000.00000 47 D1 -0.01122 0.13249 0.000001000.00000 48 D2 -0.00985 0.03141 0.000001000.00000 49 D3 0.04674 0.04874 0.000001000.00000 50 D4 0.04811 -0.05234 0.000001000.00000 51 D5 0.08612 -0.16159 0.000001000.00000 52 D6 0.07452 -0.07760 0.000001000.00000 53 D7 -0.01386 -0.17120 0.000001000.00000 54 D8 0.08476 -0.06061 0.000001000.00000 55 D9 0.07315 0.02339 0.000001000.00000 56 D10 -0.01522 -0.07022 0.000001000.00000 57 D11 0.00001 0.00403 0.000001000.00000 58 D12 0.03886 0.00994 0.000001000.00000 59 D13 0.08071 -0.08805 0.000001000.00000 60 D14 -0.08072 0.09524 0.000001000.00000 61 D15 -0.04187 0.10115 0.000001000.00000 62 D16 -0.00002 0.00316 0.000001000.00000 63 D17 -0.03883 -0.00205 0.000001000.00000 64 D18 0.00002 0.00387 0.000001000.00000 65 D19 0.04188 -0.09412 0.000001000.00000 66 D20 -0.08627 0.16282 0.000001000.00000 67 D21 -0.08482 0.06128 0.000001000.00000 68 D22 0.01373 0.17219 0.000001000.00000 69 D23 0.01517 0.07065 0.000001000.00000 70 D24 -0.07468 0.07854 0.000001000.00000 71 D25 -0.07323 -0.02300 0.000001000.00000 72 D26 -0.04572 -0.04457 0.000001000.00000 73 D27 0.00987 -0.12821 0.000001000.00000 74 D28 -0.04717 0.05707 0.000001000.00000 75 D29 0.00842 -0.02657 0.000001000.00000 76 D30 0.08041 0.10000 0.000001000.00000 77 D31 0.08178 -0.00108 0.000001000.00000 78 D32 0.00000 0.00518 0.000001000.00000 79 D33 0.09649 -0.00147 0.000001000.00000 80 D34 0.04896 -0.01252 0.000001000.00000 81 D35 -0.05008 0.02376 0.000001000.00000 82 D36 0.04641 0.01712 0.000001000.00000 83 D37 -0.00112 0.00607 0.000001000.00000 84 D38 -0.09537 0.00800 0.000001000.00000 85 D39 0.00112 0.00135 0.000001000.00000 86 D40 -0.04641 -0.00970 0.000001000.00000 87 D41 -0.08021 -0.09506 0.000001000.00000 88 D42 -0.08166 0.00659 0.000001000.00000 RFO step: Lambda0=3.350122806D-02 Lambda=-1.52268033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.03042329 RMS(Int)= 0.00062613 Iteration 2 RMS(Cart)= 0.00040428 RMS(Int)= 0.00035670 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00035670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59579 0.01094 0.00000 0.00608 0.00579 2.60158 R2 2.02758 -0.00184 0.00000 -0.00071 -0.00071 2.02687 R3 2.02958 -0.00037 0.00000 -0.00179 -0.00179 2.02779 R4 2.62065 -0.00361 0.00000 -0.00531 -0.00562 2.61503 R5 2.03391 -0.00037 0.00000 0.00092 0.00092 2.03483 R6 6.25954 -0.00433 0.00000 0.13599 0.13613 6.39568 R7 2.03071 -0.00094 0.00000 -0.00264 -0.00264 2.02807 R8 2.03023 -0.00200 0.00000 -0.00068 -0.00068 2.02955 R9 2.62086 -0.00330 0.00000 -0.00490 -0.00521 2.61565 R10 2.03022 -0.00204 0.00000 -0.00073 -0.00073 2.02949 R11 2.03071 -0.00098 0.00000 -0.00271 -0.00271 2.02801 R12 2.59565 0.01014 0.00000 0.00521 0.00492 2.60057 R13 2.03391 -0.00041 0.00000 0.00086 0.00086 2.03477 R14 2.02958 -0.00041 0.00000 -0.00185 -0.00185 2.02773 R15 2.02758 -0.00184 0.00000 -0.00070 -0.00070 2.02688 R16 8.04723 -0.03265 0.00000 0.16761 0.16788 8.21511 A1 2.16272 -0.00442 0.00000 -0.00814 -0.00843 2.15429 A2 2.04457 0.00398 0.00000 0.01173 0.01185 2.05642 A3 2.04513 0.00125 0.00000 0.00811 0.00726 2.05239 A4 2.20517 0.00850 0.00000 0.01064 0.01030 2.21547 A5 2.04003 -0.00446 0.00000 -0.00751 -0.00750 2.03253 A6 2.03798 -0.00404 0.00000 -0.00315 -0.00315 2.03483 A7 1.06698 -0.00588 0.00000 0.00486 0.00479 1.07176 A8 2.07612 0.00418 0.00000 0.01797 0.01826 2.09438 A9 2.15590 -0.00497 0.00000 -0.00873 -0.00915 2.14674 A10 2.31062 0.00236 0.00000 -0.03482 -0.03494 2.27568 A11 1.66770 -0.00350 0.00000 -0.02349 -0.02393 1.64377 A12 1.99407 0.00254 0.00000 0.01112 0.00960 2.00367 A13 1.06764 -0.00599 0.00000 0.00508 0.00508 1.07272 A14 1.66754 -0.00354 0.00000 -0.02324 -0.02373 1.64381 A15 2.31049 0.00248 0.00000 -0.03519 -0.03531 2.27518 A16 2.15619 -0.00503 0.00000 -0.00881 -0.00923 2.14696 A17 2.07570 0.00427 0.00000 0.01810 0.01839 2.09409 A18 1.99411 0.00252 0.00000 0.01102 0.00951 2.00363 A19 2.20550 0.00841 0.00000 0.01038 0.01008 2.21558 A20 2.03778 -0.00396 0.00000 -0.00290 -0.00293 2.03486 A21 2.03990 -0.00445 0.00000 -0.00749 -0.00751 2.03239 A22 2.05272 0.00358 0.00000 0.00896 0.00907 2.06180 A23 2.16939 -0.00470 0.00000 -0.01029 -0.01049 2.15890 A24 2.03927 0.00164 0.00000 0.00974 0.00911 2.04838 A25 0.82423 -0.00167 0.00000 -0.00431 -0.00428 0.81995 A26 1.70842 -0.00170 0.00000 -0.00695 -0.00728 1.70114 A27 2.37545 -0.00125 0.00000 -0.02693 -0.02699 2.34846 A28 0.82519 -0.00150 0.00000 -0.00401 -0.00408 0.82111 A29 2.36765 -0.00125 0.00000 -0.02601 -0.02601 2.34163 A30 1.69892 -0.00175 0.00000 -0.00678 -0.00699 1.69193 D1 -0.03930 -0.00200 0.00000 0.04198 0.04201 0.00271 D2 3.10143 0.00130 0.00000 0.01298 0.01318 3.11461 D3 -2.90890 -0.00581 0.00000 -0.01012 -0.01054 -2.91944 D4 0.23182 -0.00251 0.00000 -0.03912 -0.03937 0.19246 D5 -1.33259 0.00870 0.00000 -0.03501 -0.03488 -1.36747 D6 2.76745 0.00880 0.00000 0.00972 0.01009 2.77754 D7 0.00336 0.00261 0.00000 -0.05765 -0.05783 -0.05446 D8 1.80987 0.00541 0.00000 -0.00604 -0.00601 1.80385 D9 -0.37327 0.00551 0.00000 0.03869 0.03895 -0.33432 D10 -3.13736 -0.00068 0.00000 -0.02868 -0.02896 3.11686 D11 -3.14143 0.00002 0.00000 0.00292 0.00292 -3.13851 D12 -0.95162 -0.00209 0.00000 0.00529 0.00513 -0.94649 D13 1.32319 -0.00030 0.00000 -0.03826 -0.03767 1.28551 D14 -1.32287 0.00033 0.00000 0.04365 0.04306 -1.27981 D15 0.86694 -0.00178 0.00000 0.04602 0.04527 0.91221 D16 -3.14144 0.00001 0.00000 0.00247 0.00246 -3.13897 D17 0.95219 0.00212 0.00000 0.00023 0.00040 0.95259 D18 -3.14118 0.00001 0.00000 0.00260 0.00261 -3.13857 D19 -0.86637 0.00180 0.00000 -0.04095 -0.04020 -0.90657 D20 1.33063 -0.00879 0.00000 0.03705 0.03689 1.36752 D21 -1.81166 -0.00546 0.00000 0.00756 0.00750 -1.80416 D22 -0.00544 -0.00260 0.00000 0.05911 0.05927 0.05383 D23 3.13545 0.00073 0.00000 0.02962 0.02988 -3.11785 D24 -2.76926 -0.00882 0.00000 -0.00807 -0.00842 -2.77769 D25 0.37163 -0.00549 0.00000 -0.03756 -0.03782 0.33381 D26 2.92685 0.00556 0.00000 0.00967 0.01002 2.93687 D27 0.01565 0.00254 0.00000 -0.03559 -0.03562 -0.01997 D28 -0.21404 0.00222 0.00000 0.03919 0.03937 -0.17467 D29 -3.12524 -0.00079 0.00000 -0.00607 -0.00626 -3.13150 D30 1.12343 -0.00117 0.00000 0.03535 0.03524 1.15867 D31 -2.01903 0.00213 0.00000 0.00636 0.00641 -2.01262 D32 3.14044 0.00008 0.00000 0.00397 0.00397 -3.13878 D33 -1.61420 0.00587 0.00000 0.04034 0.04002 -1.57418 D34 0.85632 0.00423 0.00000 0.00934 0.00936 0.86568 D35 -0.87843 -0.00364 0.00000 0.00199 0.00194 -0.87649 D36 0.65012 0.00215 0.00000 0.03836 0.03800 0.68812 D37 3.12064 0.00051 0.00000 0.00736 0.00734 3.12797 D38 1.63476 -0.00629 0.00000 -0.03863 -0.03827 1.59649 D39 -3.11987 -0.00050 0.00000 -0.00226 -0.00221 -3.12209 D40 -0.64936 -0.00214 0.00000 -0.03325 -0.03287 -0.68223 D41 -1.12246 0.00121 0.00000 -0.03236 -0.03226 -1.15471 D42 2.01984 -0.00213 0.00000 -0.00284 -0.00290 2.01694 Item Value Threshold Converged? Maximum Force 0.032650 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.089003 0.001800 NO RMS Displacement 0.030345 0.001200 NO Predicted change in Energy= 5.199867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.149820 -0.200440 -0.242576 2 6 0 1.364797 0.433779 0.693796 3 6 0 0.509811 -0.162836 1.603737 4 6 0 -0.510937 0.159989 -1.606922 5 6 0 -1.368499 -0.433585 -0.696917 6 6 0 -2.151852 0.203236 0.238304 7 1 0 2.176810 -1.265377 -0.367459 8 1 0 2.910069 0.376898 -0.732642 9 1 0 1.444348 1.506667 0.739095 10 1 0 0.208947 0.369178 2.485905 11 1 0 0.335693 -1.222155 1.635117 12 1 0 -0.333816 1.218744 -1.639364 13 1 0 -0.211282 -0.373749 -2.488418 14 1 0 -1.451623 -1.506188 -0.741842 15 1 0 -2.904847 -0.370912 0.743027 16 1 0 -2.167575 1.266750 0.376555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376694 0.000000 3 C 2.469801 1.383815 0.000000 4 C 3.011807 2.981047 3.384446 0.000000 5 C 3.555187 3.187053 2.982342 1.384143 0.000000 6 C 4.347250 3.553511 3.013779 2.469683 1.376162 7 H 1.072574 2.161657 2.807151 3.285106 3.656452 8 H 1.073062 2.103765 3.392819 3.537612 4.354802 9 H 2.091790 1.076787 2.099573 3.337736 3.706591 10 H 3.396478 2.133499 1.073210 4.160916 3.641857 11 H 2.803693 2.165008 1.073991 3.624627 2.994077 12 H 3.183323 2.990834 3.624661 1.073959 2.165402 13 H 3.263227 3.641787 4.160552 1.073175 2.133590 14 H 3.863242 3.709009 3.339694 2.099857 1.076756 15 H 5.152683 4.345091 3.527606 3.396310 2.106593 16 H 4.601725 3.643094 3.273848 2.811325 2.163795 6 7 8 9 10 6 C 0.000000 7 H 4.610975 0.000000 8 H 5.157125 1.835237 0.000000 9 H 3.857769 3.073304 2.364472 0.000000 10 H 3.263835 3.832224 4.201805 2.423105 0.000000 11 H 3.189154 2.720643 3.845864 3.078708 1.808935 12 H 2.803953 3.753910 3.471834 2.983594 4.246668 13 H 3.396136 3.316090 3.659105 4.085819 5.047021 14 H 2.091205 3.655637 4.750837 4.433635 4.085687 15 H 1.073030 5.277925 6.045665 4.737174 3.644321 16 H 1.072578 5.083199 5.273008 3.637991 3.301946 11 12 13 14 15 11 H 0.000000 12 H 4.138654 0.000000 13 H 4.245294 1.808851 0.000000 14 H 2.987492 3.079009 2.423095 0.000000 15 H 3.467209 3.848766 4.206844 2.367604 0.000000 16 H 3.747663 2.725602 3.837498 3.074506 1.832979 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 2.035610 -0.731618 0.210800 2 6 0 1.494682 0.378069 -0.398525 3 6 0 0.859921 1.440379 0.220765 4 6 0 -0.859802 -1.441388 -0.217914 5 6 0 -1.497007 -0.378336 0.398317 6 6 0 -2.036529 0.729931 -0.213633 7 1 0 2.016407 -0.891851 1.271165 8 1 0 2.673434 -1.364303 -0.376014 9 1 0 1.599618 0.436795 -1.468576 10 1 0 0.776392 2.383755 -0.284057 11 1 0 0.680592 1.478261 1.279001 12 1 0 -0.677800 -1.481005 -1.275597 13 1 0 -0.777324 -2.383887 0.288642 14 1 0 -1.605332 -0.435873 1.468064 15 1 0 -2.663903 1.375322 0.370545 16 1 0 -2.003335 0.900559 -1.272032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8136899 2.3153824 1.7518104 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 211.6526407247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.532166696 A.U. after 12 cycles Convg = 0.7014D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027854244 0.009535167 -0.005492028 2 6 0.000276692 -0.009444534 0.016362900 3 6 -0.007669052 0.004993914 0.000529746 4 6 0.008118864 -0.004811436 -0.000670985 5 6 -0.000960824 0.009405606 -0.016091309 6 6 0.028718598 -0.009567530 0.007493919 7 1 -0.001128357 0.001004824 0.002867061 8 1 -0.003609267 -0.002421624 -0.007867687 9 1 0.003490956 -0.000745543 0.002955817 10 1 -0.004264793 0.002714213 -0.003873408 11 1 0.004553440 0.000766489 -0.002831593 12 1 -0.004606755 -0.000765987 0.002822712 13 1 0.004204504 -0.002681670 0.003843112 14 1 -0.003493467 0.000767616 -0.002986903 15 1 0.003326545 0.002095045 0.006795365 16 1 0.000897159 -0.000844549 -0.003856718 ------------------------------------------------------------------- Cartesian Forces: Max 0.028718598 RMS 0.008036520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031562242 RMS 0.004711293 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.00145 0.00486 0.01117 0.01946 0.02110 Eigenvalues --- 0.02242 0.02353 0.02418 0.02905 0.03113 Eigenvalues --- 0.03137 0.03170 0.03909 0.04073 0.06208 Eigenvalues --- 0.07049 0.08652 0.09752 0.10088 0.11062 Eigenvalues --- 0.11720 0.12222 0.13671 0.13995 0.15993 Eigenvalues --- 0.16001 0.17209 0.22054 0.36027 0.36031 Eigenvalues --- 0.36031 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36156 0.36367 0.36414 0.45031 0.47657 Eigenvalues --- 0.49976 0.499771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D7 D22 D5 1 0.80918 0.29696 -0.16387 0.15926 -0.15858 D20 D27 D1 A10 A15 1 0.15836 -0.11546 0.10960 -0.10336 -0.10307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04035 0.00111 -0.03343 -0.00145 2 R2 0.00070 0.00089 -0.00056 0.00486 3 R3 0.00110 -0.00294 0.00005 0.01117 4 R4 -0.04010 -0.00745 0.01138 0.01946 5 R5 -0.00002 0.00169 0.00082 0.02110 6 R6 0.65545 0.29696 -0.00403 0.02242 7 R7 -0.00257 -0.00404 0.00850 0.02353 8 R8 -0.00220 0.00129 0.00032 0.02418 9 R9 -0.03994 -0.00478 -0.00748 0.02905 10 R10 -0.00220 0.00114 -0.00179 0.03113 11 R11 -0.00258 -0.00400 0.00546 0.03137 12 R12 0.04033 -0.00017 0.00019 0.03170 13 R13 -0.00002 0.00168 -0.00412 0.03909 14 R14 0.00110 -0.00277 -0.00013 0.04073 15 R15 0.00070 0.00101 0.00016 0.06208 16 R16 -0.62494 0.80918 -0.00774 0.07049 17 A1 -0.00189 0.00037 -0.00545 0.08652 18 A2 -0.00075 -0.00819 -0.00003 0.09752 19 A3 -0.00734 0.02228 -0.00014 0.10088 20 A4 0.01755 0.00028 -0.00510 0.11062 21 A5 -0.01542 -0.00650 0.00000 0.11720 22 A6 -0.00214 0.00413 -0.00530 0.12222 23 A7 -0.10272 0.05651 -0.00807 0.13671 24 A8 0.00685 0.01162 -0.00027 0.13995 25 A9 0.00156 -0.00487 0.00004 0.15993 26 A10 0.03726 -0.10336 -0.00067 0.16001 27 A11 -0.01130 -0.03923 -0.00006 0.17209 28 A12 0.01460 0.02087 0.01266 0.22054 29 A13 -0.10276 0.06016 -0.00270 0.36027 30 A14 -0.01129 -0.03821 -0.00022 0.36031 31 A15 0.03725 -0.10307 -0.00009 0.36031 32 A16 0.00157 -0.00487 -0.00058 0.36031 33 A17 0.00690 0.01001 0.00027 0.36059 34 A18 0.01460 0.02086 0.00001 0.36059 35 A19 0.01727 -0.00035 -0.00009 0.36059 36 A20 -0.00198 0.00387 0.00125 0.36156 37 A21 -0.01529 -0.00566 0.00001 0.36367 38 A22 0.00066 -0.00798 -0.00109 0.36414 39 A23 -0.00073 -0.00209 0.00535 0.45031 40 A24 -0.00792 0.02330 0.01007 0.47657 41 A25 0.07382 -0.02825 0.00023 0.49976 42 A26 0.00306 0.00841 -0.00035 0.49977 43 A27 -0.02559 -0.05141 0.000001000.00000 44 A28 0.07394 -0.03143 0.000001000.00000 45 A29 -0.02662 -0.05109 0.000001000.00000 46 A30 0.00150 0.00515 0.000001000.00000 47 D1 -0.00821 0.10960 0.000001000.00000 48 D2 -0.00873 0.02187 0.000001000.00000 49 D3 0.04656 0.02891 0.000001000.00000 50 D4 0.04604 -0.05882 0.000001000.00000 51 D5 0.08354 -0.15858 0.000001000.00000 52 D6 0.07584 -0.05164 0.000001000.00000 53 D7 -0.01718 -0.16387 0.000001000.00000 54 D8 0.08426 -0.07059 0.000001000.00000 55 D9 0.07655 0.03635 0.000001000.00000 56 D10 -0.01646 -0.07589 0.000001000.00000 57 D11 0.00028 -0.00227 0.000001000.00000 58 D12 0.03984 -0.00246 0.000001000.00000 59 D13 0.07722 -0.09189 0.000001000.00000 60 D14 -0.07681 0.08715 0.000001000.00000 61 D15 -0.03724 0.08697 0.000001000.00000 62 D16 0.00013 -0.00247 0.000001000.00000 63 D17 -0.03939 -0.00381 0.000001000.00000 64 D18 0.00017 -0.00399 0.000001000.00000 65 D19 0.03755 -0.09343 0.000001000.00000 66 D20 -0.08356 0.15836 0.000001000.00000 67 D21 -0.08421 0.06900 0.000001000.00000 68 D22 0.01713 0.15926 0.000001000.00000 69 D23 0.01647 0.06990 0.000001000.00000 70 D24 -0.07594 0.05352 0.000001000.00000 71 D25 -0.07659 -0.03584 0.000001000.00000 72 D26 -0.04544 -0.02732 0.000001000.00000 73 D27 0.00721 -0.11546 0.000001000.00000 74 D28 -0.04498 0.06179 0.000001000.00000 75 D29 0.00766 -0.02635 0.000001000.00000 76 D30 0.08330 0.09206 0.000001000.00000 77 D31 0.08278 0.00433 0.000001000.00000 78 D32 0.00016 -0.00058 0.000001000.00000 79 D33 0.09846 0.00317 0.000001000.00000 80 D34 0.05002 -0.01166 0.000001000.00000 81 D35 -0.05052 0.00771 0.000001000.00000 82 D36 0.04778 0.01146 0.000001000.00000 83 D37 -0.00066 -0.00337 0.000001000.00000 84 D38 -0.09731 -0.00739 0.000001000.00000 85 D39 0.00099 -0.00365 0.000001000.00000 86 D40 -0.04745 -0.01847 0.000001000.00000 87 D41 -0.08294 -0.09076 0.000001000.00000 88 D42 -0.08249 -0.00166 0.000001000.00000 RFO step: Lambda0=3.271255104D-02 Lambda=-1.20002881D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.03243585 RMS(Int)= 0.00068586 Iteration 2 RMS(Cart)= 0.00049261 RMS(Int)= 0.00039255 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00039255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60158 0.00762 0.00000 0.00307 0.00275 2.60432 R2 2.02687 -0.00136 0.00000 -0.00033 -0.00033 2.02654 R3 2.02779 -0.00027 0.00000 -0.00178 -0.00178 2.02601 R4 2.61503 -0.00232 0.00000 -0.00437 -0.00474 2.61029 R5 2.03483 -0.00036 0.00000 0.00074 0.00074 2.03557 R6 6.39568 -0.00518 0.00000 0.13316 0.13337 6.52904 R7 2.02807 -0.00064 0.00000 -0.00240 -0.00240 2.02567 R8 2.02955 -0.00158 0.00000 -0.00058 -0.00058 2.02897 R9 2.61565 -0.00189 0.00000 -0.00342 -0.00379 2.61186 R10 2.02949 -0.00160 0.00000 -0.00062 -0.00062 2.02887 R11 2.02801 -0.00065 0.00000 -0.00236 -0.00236 2.02565 R12 2.60057 0.00726 0.00000 0.00284 0.00251 2.60308 R13 2.03477 -0.00037 0.00000 0.00076 0.00076 2.03553 R14 2.02773 -0.00026 0.00000 -0.00170 -0.00170 2.02603 R15 2.02688 -0.00135 0.00000 -0.00029 -0.00029 2.02659 R16 8.21511 -0.03156 0.00000 0.17569 0.17596 8.39107 A1 2.15429 -0.00327 0.00000 -0.00836 -0.00862 2.14567 A2 2.05642 0.00287 0.00000 0.01036 0.01063 2.06705 A3 2.05239 0.00082 0.00000 0.00662 0.00578 2.05817 A4 2.21547 0.00614 0.00000 0.00640 0.00612 2.22159 A5 2.03253 -0.00308 0.00000 -0.00503 -0.00499 2.02754 A6 2.03483 -0.00298 0.00000 -0.00189 -0.00185 2.03299 A7 1.07176 -0.00482 0.00000 0.00706 0.00696 1.07872 A8 2.09438 0.00276 0.00000 0.01406 0.01434 2.10872 A9 2.14674 -0.00380 0.00000 -0.00796 -0.00841 2.13833 A10 2.27568 0.00178 0.00000 -0.04391 -0.04396 2.23172 A11 1.64377 -0.00233 0.00000 -0.02078 -0.02125 1.62251 A12 2.00367 0.00213 0.00000 0.01147 0.00978 2.01345 A13 1.07272 -0.00478 0.00000 0.00885 0.00876 1.08148 A14 1.64381 -0.00231 0.00000 -0.02017 -0.02059 1.62322 A15 2.27518 0.00180 0.00000 -0.04361 -0.04371 2.23147 A16 2.14696 -0.00379 0.00000 -0.00831 -0.00870 2.13826 A17 2.09409 0.00274 0.00000 0.01350 0.01384 2.10794 A18 2.00363 0.00212 0.00000 0.01147 0.00986 2.01348 A19 2.21558 0.00610 0.00000 0.00601 0.00573 2.22130 A20 2.03486 -0.00298 0.00000 -0.00198 -0.00194 2.03292 A21 2.03239 -0.00305 0.00000 -0.00458 -0.00455 2.02784 A22 2.06180 0.00277 0.00000 0.00951 0.00969 2.07149 A23 2.15890 -0.00351 0.00000 -0.00996 -0.01019 2.14870 A24 2.04838 0.00100 0.00000 0.00726 0.00656 2.05494 A25 0.81995 -0.00052 0.00000 -0.00153 -0.00164 0.81831 A26 1.70114 -0.00137 0.00000 -0.00413 -0.00439 1.69675 A27 2.34846 -0.00107 0.00000 -0.03027 -0.03030 2.31816 A28 0.82111 -0.00057 0.00000 -0.00374 -0.00387 0.81724 A29 2.34163 -0.00092 0.00000 -0.02902 -0.02895 2.31268 A30 1.69193 -0.00136 0.00000 -0.00398 -0.00421 1.68772 D1 0.00271 -0.00274 0.00000 0.02853 0.02859 0.03130 D2 3.11461 0.00059 0.00000 0.00624 0.00649 3.12110 D3 -2.91944 -0.00513 0.00000 -0.01893 -0.01939 -2.93883 D4 0.19246 -0.00180 0.00000 -0.04122 -0.04149 0.15097 D5 -1.36747 0.00769 0.00000 -0.03487 -0.03467 -1.40214 D6 2.77754 0.00797 0.00000 0.01882 0.01923 2.79677 D7 -0.05446 0.00331 0.00000 -0.05237 -0.05253 -0.10700 D8 1.80385 0.00436 0.00000 -0.01251 -0.01247 1.79138 D9 -0.33432 0.00464 0.00000 0.04117 0.04144 -0.29289 D10 3.11686 -0.00002 0.00000 -0.03001 -0.03033 3.08653 D11 -3.13851 -0.00002 0.00000 -0.00192 -0.00193 -3.14045 D12 -0.94649 -0.00162 0.00000 -0.00192 -0.00216 -0.94865 D13 1.28551 0.00033 0.00000 -0.04031 -0.03966 1.24586 D14 -1.27981 -0.00034 0.00000 0.03610 0.03543 -1.24438 D15 0.91221 -0.00194 0.00000 0.03609 0.03521 0.94742 D16 -3.13897 0.00000 0.00000 -0.00229 -0.00229 -3.14126 D17 0.95259 0.00158 0.00000 -0.00327 -0.00304 0.94954 D18 -3.13857 -0.00002 0.00000 -0.00327 -0.00327 3.14134 D19 -0.90657 0.00192 0.00000 -0.04165 -0.04076 -0.94734 D20 1.36752 -0.00767 0.00000 0.03499 0.03482 1.40235 D21 -1.80416 -0.00433 0.00000 0.01173 0.01170 -1.79246 D22 0.05383 -0.00332 0.00000 0.04992 0.05010 0.10394 D23 -3.11785 0.00002 0.00000 0.02666 0.02698 -3.09087 D24 -2.77769 -0.00791 0.00000 -0.01754 -0.01792 -2.79560 D25 0.33381 -0.00457 0.00000 -0.04081 -0.04104 0.29277 D26 2.93687 0.00488 0.00000 0.01621 0.01663 2.95349 D27 -0.01997 0.00311 0.00000 -0.02887 -0.02889 -0.04886 D28 -0.17467 0.00154 0.00000 0.03941 0.03965 -0.13502 D29 -3.13150 -0.00023 0.00000 -0.00567 -0.00587 -3.13737 D30 1.15867 -0.00147 0.00000 0.03041 0.03024 1.18891 D31 -2.01262 0.00186 0.00000 0.00813 0.00814 -2.00448 D32 -3.13878 0.00002 0.00000 -0.00099 -0.00101 -3.13979 D33 -1.57418 0.00498 0.00000 0.03853 0.03812 -1.53605 D34 0.86568 0.00343 0.00000 0.00718 0.00718 0.87286 D35 -0.87649 -0.00304 0.00000 -0.00800 -0.00807 -0.88455 D36 0.68812 0.00191 0.00000 0.03152 0.03107 0.71919 D37 3.12797 0.00037 0.00000 0.00016 0.00013 3.12810 D38 1.59649 -0.00535 0.00000 -0.04598 -0.04554 1.55095 D39 -3.12209 -0.00040 0.00000 -0.00646 -0.00641 -3.12849 D40 -0.68223 -0.00194 0.00000 -0.03781 -0.03735 -0.71958 D41 -1.15471 0.00152 0.00000 -0.03066 -0.03047 -1.18518 D42 2.01694 -0.00182 0.00000 -0.00746 -0.00744 2.00949 Item Value Threshold Converged? Maximum Force 0.031562 0.000450 NO RMS Force 0.004711 0.000300 NO Maximum Displacement 0.094105 0.001800 NO RMS Displacement 0.032353 0.001200 NO Predicted change in Energy= 5.842068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198087 -0.205522 -0.220197 2 6 0 1.398421 0.425841 0.707815 3 6 0 0.555027 -0.167050 1.627148 4 6 0 -0.554143 0.166396 -1.627959 5 6 0 -1.401211 -0.426056 -0.710473 6 6 0 -2.201650 0.206073 0.215376 7 1 0 2.222493 -1.270895 -0.340281 8 1 0 2.936709 0.375015 -0.736773 9 1 0 1.474487 1.499565 0.748368 10 1 0 0.222925 0.369478 2.493694 11 1 0 0.368446 -1.224305 1.641335 12 1 0 -0.368069 1.223676 -1.642766 13 1 0 -0.222061 -0.370462 -2.494291 14 1 0 -1.479735 -1.499518 -0.752680 15 1 0 -2.934705 -0.372309 0.742225 16 1 0 -2.215160 1.270073 0.348858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378148 0.000000 3 C 2.472612 1.381306 0.000000 4 C 3.113661 3.055430 3.455020 0.000000 5 C 3.639224 3.251954 3.059154 1.382137 0.000000 6 C 4.440363 3.640234 3.119550 2.472598 1.377493 7 H 1.072397 2.157895 2.805298 3.381365 3.739255 8 H 1.072118 2.110865 3.399172 3.608848 4.411344 9 H 2.090224 1.077179 2.096489 3.396999 3.755778 10 H 3.405450 2.138768 1.071940 4.199178 3.679317 11 H 2.801929 2.157612 1.073686 3.670627 3.049572 12 H 3.263659 3.046680 3.671317 1.073632 2.158279 13 H 3.325030 3.676076 4.198988 1.071926 2.139039 14 H 3.935015 3.758169 3.402839 2.097166 1.077158 15 H 5.224905 4.406156 3.606030 3.402213 2.113013 16 H 4.688065 3.728209 3.372430 2.808004 2.159062 6 7 8 9 10 6 C 0.000000 7 H 4.697152 0.000000 8 H 5.228563 1.837479 0.000000 9 H 3.933343 3.069221 2.368196 0.000000 10 H 3.331066 3.836731 4.219072 2.426863 0.000000 11 H 3.268752 2.714123 3.848272 3.072488 1.813239 12 H 2.801826 3.824967 3.530242 3.031279 4.264884 13 H 3.404917 3.380293 3.690858 4.109757 5.062164 14 H 2.089817 3.732136 4.797824 4.469348 4.114747 15 H 1.072131 5.345650 6.100774 4.790086 3.686262 16 H 1.072425 5.159864 5.340551 3.718302 3.369815 11 12 13 14 15 11 H 0.000000 12 H 4.161777 0.000000 13 H 4.263935 1.813198 0.000000 14 H 3.036911 3.073084 2.426875 0.000000 15 H 3.527762 3.850062 4.222970 2.371134 0.000000 16 H 3.816731 2.716701 3.840220 3.069995 1.835729 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 2.076558 -0.754337 0.208349 2 6 0 1.534097 0.356863 -0.400144 3 6 0 0.933879 1.438392 0.214706 4 6 0 -0.931621 -1.437928 -0.214084 5 6 0 -1.535847 -0.357282 0.400260 6 6 0 -2.079577 0.752029 -0.209063 7 1 0 2.059437 -0.904486 1.270045 8 1 0 2.673212 -1.420181 -0.383336 9 1 0 1.629357 0.405618 -1.471993 10 1 0 0.828843 2.373462 -0.298778 11 1 0 0.744966 1.470094 1.271166 12 1 0 -0.743351 -1.470107 -1.270590 13 1 0 -0.826556 -2.372794 0.299735 14 1 0 -1.633892 -0.407034 1.471792 15 1 0 -2.668305 1.426530 0.380779 16 1 0 -2.048638 0.912473 -1.268967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7985400 2.2042763 1.6850682 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 209.8440881858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.526366909 A.U. after 12 cycles Convg = 0.8032D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030558945 0.008101870 -0.005827071 2 6 0.003671639 -0.005498609 0.015343593 3 6 -0.009678360 0.002230318 -0.002652721 4 6 0.010098983 -0.002302434 0.002582621 5 6 -0.004322354 0.005624019 -0.015050830 6 6 0.031324537 -0.008103964 0.007296513 7 1 -0.000062739 0.000716657 0.002492292 8 1 -0.002682177 -0.002251753 -0.006285714 9 1 0.003017801 -0.000689192 0.002647393 10 1 -0.003195916 0.002872420 -0.003359724 11 1 0.004712896 0.000378350 -0.001110867 12 1 -0.004641977 -0.000394447 0.001166841 13 1 0.003108964 -0.002803211 0.003308415 14 1 -0.002975740 0.000722663 -0.002645655 15 1 0.002416362 0.001973857 0.005425654 16 1 -0.000232973 -0.000576543 -0.003330741 ------------------------------------------------------------------- Cartesian Forces: Max 0.031324537 RMS 0.008108904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030214817 RMS 0.004239828 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Eigenvalues --- -0.00234 0.00477 0.01146 0.01950 0.02216 Eigenvalues --- 0.02320 0.02335 0.02419 0.02923 0.03200 Eigenvalues --- 0.03268 0.03311 0.03963 0.04251 0.06102 Eigenvalues --- 0.07052 0.08645 0.09578 0.10004 0.11076 Eigenvalues --- 0.11747 0.12205 0.13723 0.14006 0.15978 Eigenvalues --- 0.15988 0.17214 0.22017 0.36028 0.36031 Eigenvalues --- 0.36031 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36155 0.36367 0.36414 0.45340 0.47715 Eigenvalues --- 0.49976 0.499771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D20 D5 D22 1 0.81291 0.34010 0.15217 -0.14358 0.13923 D7 A15 A10 D30 D27 1 -0.13830 -0.12144 -0.12042 0.09217 -0.09160 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8167 Tangent TS vect // Eig F Eigenval 1 R1 0.04045 -0.01552 0.01199 0.01950 2 R2 0.00067 0.00140 0.00061 0.00477 3 R3 0.00098 -0.00075 0.00025 0.01146 4 R4 -0.04024 0.00299 -0.03200 -0.00234 5 R5 0.00003 -0.00072 0.00019 0.02216 6 R6 0.66378 0.68754 0.00253 0.02320 7 R7 -0.00273 -0.00033 0.00756 0.02335 8 R8 -0.00224 -0.00149 0.00032 0.02419 9 R9 -0.04002 0.00067 -0.00631 0.02923 10 R10 -0.00225 -0.00109 0.00089 0.03200 11 R11 -0.00274 0.00009 0.00403 0.03268 12 R12 0.04044 -0.01022 0.00021 0.03311 13 R13 0.00003 -0.00033 -0.00516 0.03963 14 R14 0.00099 -0.00041 -0.00037 0.04251 15 R15 0.00068 0.00135 0.00047 0.06102 16 R16 -0.61385 -0.33292 -0.00559 0.07052 17 A1 -0.00209 -0.00486 -0.00516 0.08645 18 A2 0.00234 0.07224 0.00005 0.09578 19 A3 -0.00762 -0.04504 -0.00007 0.10004 20 A4 0.01814 -0.00198 -0.00393 0.11076 21 A5 -0.01634 0.00697 -0.00007 0.11747 22 A6 -0.00187 -0.00228 -0.00346 0.12205 23 A7 -0.10419 -0.07488 -0.00489 0.13723 24 A8 0.00370 0.00392 -0.00024 0.14006 25 A9 -0.00082 0.00181 -0.00004 0.15978 26 A10 0.03709 -0.02920 -0.00035 0.15988 27 A11 -0.01234 0.03524 -0.00032 0.17214 28 A12 0.01567 0.00910 0.00881 0.22017 29 A13 -0.10402 -0.07690 -0.00175 0.36028 30 A14 -0.01247 0.03894 -0.00019 0.36031 31 A15 0.03711 -0.03039 -0.00008 0.36031 32 A16 -0.00064 -0.00113 -0.00051 0.36031 33 A17 0.00376 0.00525 0.00019 0.36059 34 A18 0.01574 0.01030 0.00001 0.36059 35 A19 0.01785 -0.00278 -0.00005 0.36059 36 A20 -0.00171 -0.00214 0.00111 0.36155 37 A21 -0.01622 0.00840 0.00002 0.36367 38 A22 0.00342 0.05865 -0.00101 0.36414 39 A23 -0.00097 -0.01553 0.00480 0.45340 40 A24 -0.00814 -0.03746 0.00711 0.47715 41 A25 0.07547 0.07336 0.00016 0.49976 42 A26 0.00272 -0.03121 -0.00035 0.49977 43 A27 -0.02966 -0.09537 0.000001000.00000 44 A28 0.07542 0.05944 0.000001000.00000 45 A29 -0.03047 -0.06766 0.000001000.00000 46 A30 0.00124 -0.00031 0.000001000.00000 47 D1 -0.00598 0.05933 0.000001000.00000 48 D2 -0.00792 0.12506 0.000001000.00000 49 D3 0.04572 -0.09121 0.000001000.00000 50 D4 0.04379 -0.02548 0.000001000.00000 51 D5 0.08130 0.03220 0.000001000.00000 52 D6 0.07779 0.09692 0.000001000.00000 53 D7 -0.02015 0.01912 0.000001000.00000 54 D8 0.08361 -0.03395 0.000001000.00000 55 D9 0.08010 0.03077 0.000001000.00000 56 D10 -0.01784 -0.04703 0.000001000.00000 57 D11 0.00025 0.00222 0.000001000.00000 58 D12 0.04011 0.00120 0.000001000.00000 59 D13 0.07307 0.03553 0.000001000.00000 60 D14 -0.07284 -0.03172 0.000001000.00000 61 D15 -0.03298 -0.03275 0.000001000.00000 62 D16 -0.00002 0.00159 0.000001000.00000 63 D17 -0.03991 -0.00201 0.000001000.00000 64 D18 -0.00005 -0.00303 0.000001000.00000 65 D19 0.03291 0.03130 0.000001000.00000 66 D20 -0.08130 -0.00960 0.000001000.00000 67 D21 -0.08363 0.07298 0.000001000.00000 68 D22 0.01991 -0.00234 0.000001000.00000 69 D23 0.01758 0.08025 0.000001000.00000 70 D24 -0.07781 -0.07685 0.000001000.00000 71 D25 -0.08014 0.00573 0.000001000.00000 72 D26 -0.04472 0.03605 0.000001000.00000 73 D27 0.00487 -0.01005 0.000001000.00000 74 D28 -0.04277 -0.04605 0.000001000.00000 75 D29 0.00682 -0.09215 0.000001000.00000 76 D30 0.08592 0.09251 0.000001000.00000 77 D31 0.08398 0.15825 0.000001000.00000 78 D32 -0.00001 0.01177 0.000001000.00000 79 D33 0.10009 0.22168 0.000001000.00000 80 D34 0.05085 0.07272 0.000001000.00000 81 D35 -0.05146 -0.00508 0.000001000.00000 82 D36 0.04864 0.20483 0.000001000.00000 83 D37 -0.00060 0.05587 0.000001000.00000 84 D38 -0.09947 -0.26081 0.000001000.00000 85 D39 0.00063 -0.05090 0.000001000.00000 86 D40 -0.04860 -0.19986 0.000001000.00000 87 D41 -0.08572 -0.09887 0.000001000.00000 88 D42 -0.08378 -0.18098 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60432 0.00585 0.00000 0.00000 0.00000 2.60432 R2 2.02654 -0.00099 0.00000 0.00000 0.00000 2.02654 R3 2.02601 -0.00004 0.00000 0.00000 0.00000 2.02601 R4 2.61029 -0.00120 0.00000 0.00000 0.00000 2.61029 R5 2.03557 -0.00037 0.00000 0.00000 0.00000 2.03557 R6 6.52904 -0.00543 0.00000 0.00000 0.00000 6.52904 R7 2.02567 -0.00029 0.00000 0.00000 0.00000 2.02567 R8 2.02897 -0.00121 0.00000 0.00000 0.00000 2.02897 R9 2.61186 -0.00091 0.00000 0.00000 0.00000 2.61186 R10 2.02887 -0.00121 0.00000 0.00000 0.00000 2.02887 R11 2.02565 -0.00031 0.00000 0.00000 0.00000 2.02565 R12 2.60308 0.00549 0.00000 0.00000 0.00000 2.60308 R13 2.03553 -0.00040 0.00000 0.00000 0.00000 2.03553 R14 2.02603 -0.00005 0.00000 0.00000 0.00000 2.02603 R15 2.02659 -0.00098 0.00000 0.00000 0.00000 2.02659 R16 8.39107 -0.03021 0.00000 0.00000 0.00000 8.39107 A1 2.14567 -0.00227 0.00000 0.00000 0.00000 2.14567 A2 2.06705 0.00212 0.00000 0.00000 0.00000 2.06705 A3 2.05817 0.00032 0.00000 0.00000 0.00000 2.05817 A4 2.22159 0.00440 0.00000 0.00000 0.00000 2.22159 A5 2.02754 -0.00205 0.00000 0.00000 0.00000 2.02754 A6 2.03299 -0.00220 0.00000 0.00000 0.00000 2.03299 A7 1.07872 -0.00411 0.00000 0.00000 0.00000 1.07872 A8 2.10872 0.00165 0.00000 0.00000 0.00000 2.10872 A9 2.13833 -0.00267 0.00000 0.00000 0.00000 2.13833 A10 2.23172 0.00162 0.00000 0.00000 0.00000 2.23172 A11 1.62251 -0.00118 0.00000 0.00000 0.00000 1.62251 A12 2.01345 0.00158 0.00000 0.00000 0.00000 2.01345 A13 1.08148 -0.00393 0.00000 0.00000 0.00000 1.08148 A14 1.62322 -0.00124 0.00000 0.00000 0.00000 1.62322 A15 2.23147 0.00158 0.00000 0.00000 0.00000 2.23147 A16 2.13826 -0.00267 0.00000 0.00000 0.00000 2.13826 A17 2.10794 0.00163 0.00000 0.00000 0.00000 2.10794 A18 2.01348 0.00160 0.00000 0.00000 0.00000 2.01348 A19 2.22130 0.00442 0.00000 0.00000 0.00000 2.22130 A20 2.03292 -0.00222 0.00000 0.00000 0.00000 2.03292 A21 2.02784 -0.00205 0.00000 0.00000 0.00000 2.02784 A22 2.07149 0.00209 0.00000 0.00000 0.00000 2.07149 A23 2.14870 -0.00242 0.00000 0.00000 0.00000 2.14870 A24 2.05494 0.00041 0.00000 0.00000 0.00000 2.05494 A25 0.81831 0.00023 0.00000 0.00000 0.00000 0.81831 A26 1.69675 -0.00097 0.00000 0.00000 0.00000 1.69675 A27 2.31816 -0.00082 0.00000 0.00000 0.00000 2.31816 A28 0.81724 0.00005 0.00000 0.00000 0.00000 0.81724 A29 2.31268 -0.00061 0.00000 0.00000 0.00000 2.31268 A30 1.68772 -0.00087 0.00000 0.00000 0.00000 1.68772 D1 0.03130 -0.00317 0.00000 0.00000 0.00000 0.03130 D2 3.12110 0.00017 0.00000 0.00000 0.00000 3.12110 D3 -2.93883 -0.00439 0.00000 0.00000 0.00000 -2.93883 D4 0.15097 -0.00105 0.00000 0.00000 0.00000 0.15097 D5 -1.40214 0.00703 0.00000 0.00000 0.00000 -1.40214 D6 2.79677 0.00712 0.00000 0.00000 0.00000 2.79677 D7 -0.10700 0.00401 0.00000 0.00000 0.00000 -0.10700 D8 1.79138 0.00368 0.00000 0.00000 0.00000 1.79138 D9 -0.29289 0.00377 0.00000 0.00000 0.00000 -0.29289 D10 3.08653 0.00066 0.00000 0.00000 0.00000 3.08653 D11 -3.14045 0.00005 0.00000 0.00000 0.00000 -3.14045 D12 -0.94865 -0.00109 0.00000 0.00000 0.00000 -0.94865 D13 1.24586 0.00093 0.00000 0.00000 0.00000 1.24586 D14 -1.24438 -0.00092 0.00000 0.00000 0.00000 -1.24438 D15 0.94742 -0.00206 0.00000 0.00000 0.00000 0.94742 D16 -3.14126 -0.00004 0.00000 0.00000 0.00000 -3.14126 D17 0.94954 0.00115 0.00000 0.00000 0.00000 0.94954 D18 3.14134 0.00001 0.00000 0.00000 0.00000 3.14134 D19 -0.94734 0.00202 0.00000 0.00000 0.00000 -0.94734 D20 1.40235 -0.00692 0.00000 0.00000 0.00000 1.40235 D21 -1.79246 -0.00355 0.00000 0.00000 0.00000 -1.79246 D22 0.10394 -0.00397 0.00000 0.00000 0.00000 0.10394 D23 -3.09087 -0.00060 0.00000 0.00000 0.00000 -3.09087 D24 -2.79560 -0.00699 0.00000 0.00000 0.00000 -2.79560 D25 0.29277 -0.00362 0.00000 0.00000 0.00000 0.29277 D26 2.95349 0.00421 0.00000 0.00000 0.00000 2.95349 D27 -0.04886 0.00353 0.00000 0.00000 0.00000 -0.04886 D28 -0.13502 0.00086 0.00000 0.00000 0.00000 -0.13502 D29 -3.13737 0.00017 0.00000 0.00000 0.00000 -3.13737 D30 1.18891 -0.00166 0.00000 0.00000 0.00000 1.18891 D31 -2.00448 0.00168 0.00000 0.00000 0.00000 -2.00448 D32 -3.13979 0.00006 0.00000 0.00000 0.00000 -3.13979 D33 -1.53605 0.00407 0.00000 0.00000 0.00000 -1.53605 D34 0.87286 0.00277 0.00000 0.00000 0.00000 0.87286 D35 -0.88455 -0.00240 0.00000 0.00000 0.00000 -0.88455 D36 0.71919 0.00161 0.00000 0.00000 0.00000 0.71919 D37 3.12810 0.00031 0.00000 0.00000 0.00000 3.12810 D38 1.55095 -0.00437 0.00000 0.00000 0.00000 1.55095 D39 -3.12849 -0.00037 0.00000 0.00000 0.00000 -3.12849 D40 -0.71958 -0.00166 0.00000 0.00000 0.00000 -0.71958 D41 -1.18518 0.00179 0.00000 0.00000 0.00000 -1.18518 D42 2.00949 -0.00156 0.00000 0.00000 0.00000 2.00949 Item Value Threshold Converged? Maximum Force 0.030215 0.000450 NO RMS Force 0.004240 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.744695D-18 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3781 1.3162 1.5089 -DE/DX = 0.0058 ! ! R2 R(1,7) 1.0724 1.0747 1.0847 -DE/DX = -0.001 ! ! R3 R(1,8) 1.0721 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3813 1.5089 1.3161 -DE/DX = -0.0012 ! ! R5 R(2,9) 1.0772 1.0769 1.0769 -DE/DX = -0.0004 ! ! R6 R(3,4) 3.455 1.553 5.9364 -DE/DX = -0.0054 ! ! R7 R(3,10) 1.0719 1.0855 1.0734 -DE/DX = -0.0003 ! ! R8 R(3,11) 1.0737 1.0847 1.0747 -DE/DX = -0.0012 ! ! R9 R(4,5) 1.3821 1.5089 1.3162 -DE/DX = -0.0009 ! ! R10 R(4,12) 1.0736 1.0847 1.0747 -DE/DX = -0.0012 ! ! R11 R(4,13) 1.0719 1.0855 1.0734 -DE/DX = -0.0003 ! ! R12 R(5,6) 1.3775 1.3161 1.5089 -DE/DX = 0.0055 ! ! R13 R(5,14) 1.0772 1.0769 1.0769 -DE/DX = -0.0004 ! ! R14 R(6,15) 1.0721 1.0734 1.0855 -DE/DX = -0.0001 ! ! R15 R(6,16) 1.0724 1.0747 1.0847 -DE/DX = -0.001 ! ! R16 R(1,6) 4.4404 5.9364 1.553 -DE/DX = -0.0302 ! ! A1 A(2,1,7) 122.938 121.8231 109.9744 -DE/DX = -0.0023 ! ! A2 A(2,1,8) 118.4335 121.8672 109.9792 -DE/DX = 0.0021 ! ! A3 A(7,1,8) 117.9244 116.3095 107.7218 -DE/DX = 0.0003 ! ! A4 A(1,2,3) 127.2876 124.815 124.8148 -DE/DX = 0.0044 ! ! A5 A(1,2,9) 116.1697 119.6768 115.4997 -DE/DX = -0.0021 ! ! A6 A(3,2,9) 116.4815 115.5 119.6776 -DE/DX = -0.0022 ! ! A7 A(2,3,4) 61.8063 111.3456 29.3566 -DE/DX = -0.0041 ! ! A8 A(2,3,10) 120.8209 109.977 121.8668 -DE/DX = 0.0017 ! ! A9 A(2,3,11) 122.5173 109.9742 121.8234 -DE/DX = -0.0027 ! ! A10 A(4,3,10) 127.8684 108.3405 145.9652 -DE/DX = 0.0016 ! ! A11 A(4,3,11) 92.9632 109.395 95.254 -DE/DX = -0.0012 ! ! A12 A(10,3,11) 115.3624 107.722 116.3095 -DE/DX = 0.0016 ! ! A13 A(3,4,5) 61.964 111.3448 29.3587 -DE/DX = -0.0039 ! ! A14 A(3,4,12) 93.0034 109.3952 95.2519 -DE/DX = -0.0012 ! ! A15 A(3,4,13) 127.8536 108.3388 145.954 -DE/DX = 0.0016 ! ! A16 A(5,4,12) 122.5132 109.9744 121.8231 -DE/DX = -0.0027 ! ! A17 A(5,4,13) 120.7759 109.9792 121.8672 -DE/DX = 0.0016 ! ! A18 A(12,4,13) 115.3641 107.7218 116.3095 -DE/DX = 0.0016 ! ! A19 A(4,5,6) 127.2713 124.8148 124.815 -DE/DX = 0.0044 ! ! A20 A(4,5,14) 116.4775 115.4997 119.6768 -DE/DX = -0.0022 ! ! A21 A(6,5,14) 116.1868 119.6776 115.5 -DE/DX = -0.002 ! ! A22 A(5,6,15) 118.6875 121.8668 109.977 -DE/DX = 0.0021 ! ! A23 A(5,6,16) 123.1115 121.8234 109.9742 -DE/DX = -0.0024 ! ! A24 A(15,6,16) 117.7396 116.3095 107.722 -DE/DX = 0.0004 ! ! A25 A(2,1,6) 46.8855 29.3587 111.3448 -DE/DX = 0.0002 ! ! A26 A(6,1,7) 97.2166 95.2519 109.3952 -DE/DX = -0.001 ! ! A27 A(6,1,8) 132.8207 145.954 108.3388 -DE/DX = -0.0008 ! ! A28 A(1,6,5) 46.8244 29.3566 111.3456 -DE/DX = 0.0001 ! ! A29 A(1,6,15) 132.5069 145.9652 108.3405 -DE/DX = -0.0006 ! ! A30 A(1,6,16) 96.6992 95.254 109.395 -DE/DX = -0.0009 ! ! D1 D(7,1,2,3) 1.7933 -1.0846 -6.7314 -DE/DX = -0.0032 ! ! D2 D(7,1,2,9) 178.8257 -179.9958 174.2984 -DE/DX = 0.0002 ! ! D3 D(8,1,2,3) -168.3826 179.0852 -125.2054 -DE/DX = -0.0044 ! ! D4 D(8,1,2,9) 8.6499 0.174 55.8244 -DE/DX = -0.0011 ! ! D5 D(1,2,3,4) -80.3368 -114.6841 -26.8422 -DE/DX = 0.007 ! ! D6 D(1,2,3,10) 160.2433 125.2146 -179.1159 -DE/DX = 0.0071 ! ! D7 D(1,2,3,11) -6.1304 6.7418 1.0912 -DE/DX = 0.004 ! ! D8 D(9,2,3,4) 102.6387 64.2678 152.0879 -DE/DX = 0.0037 ! ! D9 D(9,2,3,10) -16.7811 -55.8335 -0.1857 -DE/DX = 0.0038 ! ! D10 D(9,2,3,11) 176.8451 -174.3063 -179.9786 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) -179.9343 -179.9975 -179.9833 -DE/DX = 0.0001 ! ! D12 D(2,3,4,12) -54.3535 -58.2348 -23.5433 -DE/DX = -0.0011 ! ! D13 D(2,3,4,13) 71.3823 58.9379 135.0548 -DE/DX = 0.0009 ! ! D14 D(10,3,4,5) -71.2978 -58.9341 -135.0758 -DE/DX = -0.0009 ! ! D15 D(10,3,4,12) 54.283 62.8286 21.3642 -DE/DX = -0.0021 ! ! D16 D(10,3,4,13) -179.9811 -179.9987 179.9623 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 54.4049 58.2396 23.5766 -DE/DX = 0.0011 ! ! D18 D(11,3,4,12) 179.9857 -179.9977 -179.9834 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -54.2785 -62.825 -21.3854 -DE/DX = 0.002 ! ! D20 D(3,4,5,6) 80.3487 114.6944 26.8491 -DE/DX = -0.0069 ! ! D21 D(3,4,5,14) -102.7004 -64.2758 -152.0621 -DE/DX = -0.0036 ! ! D22 D(12,4,5,6) 5.9551 -6.7314 -1.0846 -DE/DX = -0.004 ! ! D23 D(12,4,5,14) -177.094 174.2984 -179.9958 -DE/DX = -0.0006 ! ! D24 D(13,4,5,6) -160.1763 -125.2054 179.0852 -DE/DX = -0.007 ! ! D25 D(13,4,5,14) 16.7745 55.8244 0.174 -DE/DX = -0.0036 ! ! D26 D(4,5,6,15) 169.2227 -179.1159 125.2146 -DE/DX = 0.0042 ! ! D27 D(4,5,6,16) -2.7996 1.0912 6.7418 -DE/DX = 0.0035 ! ! D28 D(14,5,6,15) -7.7358 -0.1857 -55.8335 -DE/DX = 0.0009 ! ! D29 D(14,5,6,16) -179.7582 -179.9786 -174.3063 -DE/DX = 0.0002 ! ! D30 D(6,1,2,3) 68.1195 26.8491 114.6944 -DE/DX = -0.0017 ! ! D31 D(6,1,2,9) -114.848 -152.0621 -64.2758 -DE/DX = 0.0017 ! ! D32 D(2,1,6,5) -179.8969 -179.9833 -179.9975 -DE/DX = 0.0001 ! ! D33 D(2,1,6,15) -88.0093 -135.0758 -58.9341 -DE/DX = 0.0041 ! ! D34 D(2,1,6,16) 50.0111 23.5766 58.2396 -DE/DX = 0.0028 ! ! D35 D(7,1,6,5) -50.6811 -23.5433 -58.2348 -DE/DX = -0.0024 ! ! D36 D(7,1,6,15) 41.2065 21.3642 62.8286 -DE/DX = 0.0016 ! ! D37 D(7,1,6,16) 179.2268 -179.9834 -179.9977 -DE/DX = 0.0003 ! ! D38 D(8,1,6,5) 88.8631 135.0548 58.9379 -DE/DX = -0.0044 ! ! D39 D(8,1,6,15) -179.2494 179.9623 -179.9987 -DE/DX = -0.0004 ! ! D40 D(8,1,6,16) -41.229 -21.3854 -62.825 -DE/DX = -0.0017 ! ! D41 D(4,5,6,1) -67.906 -26.8422 -114.6841 -DE/DX = 0.0018 ! ! D42 D(14,5,6,1) 115.1355 152.0879 64.2678 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198087 -0.205522 -0.220197 2 6 0 1.398421 0.425841 0.707815 3 6 0 0.555027 -0.167050 1.627148 4 6 0 -0.554143 0.166396 -1.627959 5 6 0 -1.401211 -0.426056 -0.710473 6 6 0 -2.201650 0.206073 0.215376 7 1 0 2.222493 -1.270895 -0.340281 8 1 0 2.936709 0.375015 -0.736773 9 1 0 1.474487 1.499565 0.748368 10 1 0 0.222925 0.369478 2.493694 11 1 0 0.368446 -1.224305 1.641335 12 1 0 -0.368069 1.223676 -1.642766 13 1 0 -0.222061 -0.370462 -2.494291 14 1 0 -1.479735 -1.499518 -0.752680 15 1 0 -2.934705 -0.372309 0.742225 16 1 0 -2.215160 1.270073 0.348858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378148 0.000000 3 C 2.472612 1.381306 0.000000 4 C 3.113661 3.055430 3.455020 0.000000 5 C 3.639224 3.251954 3.059154 1.382137 0.000000 6 C 4.440363 3.640234 3.119550 2.472598 1.377493 7 H 1.072397 2.157895 2.805298 3.381365 3.739255 8 H 1.072118 2.110865 3.399172 3.608848 4.411344 9 H 2.090224 1.077179 2.096489 3.396999 3.755778 10 H 3.405450 2.138768 1.071940 4.199178 3.679317 11 H 2.801929 2.157612 1.073686 3.670627 3.049572 12 H 3.263659 3.046680 3.671317 1.073632 2.158279 13 H 3.325030 3.676076 4.198988 1.071926 2.139039 14 H 3.935015 3.758169 3.402839 2.097166 1.077158 15 H 5.224905 4.406156 3.606030 3.402213 2.113013 16 H 4.688065 3.728209 3.372430 2.808004 2.159062 6 7 8 9 10 6 C 0.000000 7 H 4.697152 0.000000 8 H 5.228563 1.837479 0.000000 9 H 3.933343 3.069221 2.368196 0.000000 10 H 3.331066 3.836731 4.219072 2.426863 0.000000 11 H 3.268752 2.714123 3.848272 3.072488 1.813239 12 H 2.801826 3.824967 3.530242 3.031279 4.264884 13 H 3.404917 3.380293 3.690858 4.109757 5.062164 14 H 2.089817 3.732136 4.797824 4.469348 4.114747 15 H 1.072131 5.345650 6.100774 4.790086 3.686262 16 H 1.072425 5.159864 5.340551 3.718302 3.369815 11 12 13 14 15 11 H 0.000000 12 H 4.161777 0.000000 13 H 4.263935 1.813198 0.000000 14 H 3.036911 3.073084 2.426875 0.000000 15 H 3.527762 3.850062 4.222970 2.371134 0.000000 16 H 3.816731 2.716701 3.840220 3.069995 1.835729 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 2.076558 -0.754337 0.208349 2 6 0 1.534097 0.356863 -0.400144 3 6 0 0.933879 1.438392 0.214706 4 6 0 -0.931621 -1.437928 -0.214084 5 6 0 -1.535847 -0.357282 0.400260 6 6 0 -2.079577 0.752029 -0.209063 7 1 0 2.059437 -0.904486 1.270045 8 1 0 2.673212 -1.420181 -0.383336 9 1 0 1.629357 0.405618 -1.471993 10 1 0 0.828843 2.373462 -0.298778 11 1 0 0.744966 1.470094 1.271166 12 1 0 -0.743351 -1.470107 -1.270590 13 1 0 -0.826556 -2.372794 0.299735 14 1 0 -1.633892 -0.407034 1.471792 15 1 0 -2.668305 1.426530 0.380779 16 1 0 -2.048638 0.912473 -1.268967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7985400 2.2042763 1.6850682 ********************************************************************** 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 -- -11.18663 -11.18647 -11.16834 -11.16802 -11.16114 Alpha occ. eigenvalues -- -11.16025 -1.06646 -1.05431 -0.91359 -0.90321 Alpha occ. eigenvalues -- -0.75184 -0.74882 -0.64776 -0.64739 -0.60226 Alpha occ. eigenvalues -- -0.59887 -0.53284 -0.53246 -0.50151 -0.49476 Alpha occ. eigenvalues -- -0.43717 -0.35881 -0.20111 Alpha virt. eigenvalues -- 0.02291 0.23148 0.24830 0.28570 0.29003 Alpha virt. eigenvalues -- 0.31672 0.32853 0.33200 0.35089 0.38009 Alpha virt. eigenvalues -- 0.38363 0.39623 0.41384 0.53800 0.53928 Alpha virt. eigenvalues -- 0.60057 0.60185 0.85740 0.86541 0.89665 Alpha virt. eigenvalues -- 0.93086 0.93584 0.97234 1.03727 1.04517 Alpha virt. eigenvalues -- 1.05023 1.08038 1.10456 1.10592 1.13093 Alpha virt. eigenvalues -- 1.13595 1.25472 1.29635 1.30917 1.32156 Alpha virt. eigenvalues -- 1.34864 1.35554 1.37690 1.39270 1.41978 Alpha virt. eigenvalues -- 1.43047 1.53229 1.55897 1.60012 1.70880 Alpha virt. eigenvalues -- 1.72536 1.79124 1.83991 1.95359 2.11891 Alpha virt. eigenvalues -- 2.21986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265743 0.435455 -0.087134 0.049236 -0.000579 -0.000847 2 C 0.435455 5.200408 0.438673 -0.011199 -0.009471 -0.000571 3 C -0.087134 0.438673 5.294096 -0.018784 -0.010989 0.048156 4 C 0.049236 -0.011199 -0.018784 5.293994 0.436689 -0.086998 5 C -0.000579 -0.009471 -0.010989 0.436689 5.200212 0.437419 6 C -0.000847 -0.000571 0.048156 -0.086998 0.437419 5.264265 7 H 0.390227 -0.045582 0.001291 0.000035 0.000041 0.000002 8 H 0.389730 -0.051423 0.002384 0.000495 0.000005 -0.000002 9 H -0.044300 0.403050 -0.038944 0.000330 0.000077 -0.000041 10 H 0.002150 -0.048575 0.393559 0.000028 -0.000067 -0.000112 11 H 0.000885 -0.051197 0.395825 0.000203 0.000118 -0.000336 12 H -0.000324 0.000105 0.000192 0.395717 -0.051132 0.000919 13 H -0.000139 -0.000067 0.000030 0.393444 -0.048569 0.002152 14 H -0.000034 0.000078 0.000299 -0.038836 0.403062 -0.044206 15 H -0.000002 0.000005 0.000522 0.002362 -0.051060 0.389627 16 H 0.000002 0.000048 0.000066 0.001301 -0.045328 0.390087 7 8 9 10 11 12 1 C 0.390227 0.389730 -0.044300 0.002150 0.000885 -0.000324 2 C -0.045582 -0.051423 0.403050 -0.048575 -0.051197 0.000105 3 C 0.001291 0.002384 -0.038944 0.393559 0.395825 0.000192 4 C 0.000035 0.000495 0.000330 0.000028 0.000203 0.395717 5 C 0.000041 0.000005 0.000077 -0.000067 0.000118 -0.051132 6 C 0.000002 -0.000002 -0.000041 -0.000112 -0.000336 0.000919 7 H 0.446578 -0.020355 0.001934 -0.000002 0.001334 0.000006 8 H -0.020355 0.459917 -0.001729 -0.000054 0.000010 0.000001 9 H 0.001934 -0.001729 0.459441 -0.001842 0.002043 0.000155 10 H -0.000002 -0.000054 -0.001842 0.470046 -0.023663 0.000000 11 H 0.001334 0.000010 0.002043 -0.023663 0.470950 0.000003 12 H 0.000006 0.000001 0.000155 0.000000 0.000003 0.470445 13 H 0.000044 -0.000003 -0.000002 0.000000 0.000000 -0.023630 14 H 0.000019 0.000000 0.000003 -0.000001 0.000150 0.002034 15 H 0.000000 0.000000 0.000000 -0.000003 0.000001 0.000010 16 H 0.000000 0.000000 0.000020 0.000047 0.000006 0.001323 13 14 15 16 1 C -0.000139 -0.000034 -0.000002 0.000002 2 C -0.000067 0.000078 0.000005 0.000048 3 C 0.000030 0.000299 0.000522 0.000066 4 C 0.393444 -0.038836 0.002362 0.001301 5 C -0.048569 0.403062 -0.051060 -0.045328 6 C 0.002152 -0.044206 0.389627 0.390087 7 H 0.000044 0.000019 0.000000 0.000000 8 H -0.000003 0.000000 0.000000 0.000000 9 H -0.000002 0.000003 0.000000 0.000020 10 H 0.000000 -0.000001 -0.000003 0.000047 11 H 0.000000 0.000150 0.000001 0.000006 12 H -0.023630 0.002034 0.000010 0.001323 13 H 0.469587 -0.001840 -0.000053 -0.000001 14 H -0.001840 0.458828 -0.001699 0.001922 15 H -0.000053 -0.001699 0.459389 -0.020420 16 H -0.000001 0.001922 -0.020420 0.446107 Mulliken atomic charges: 1 1 C -0.400068 2 C -0.259737 3 C -0.419240 4 C -0.418017 5 C -0.260428 6 C -0.399515 7 H 0.224427 8 H 0.221025 9 H 0.219805 10 H 0.208488 11 H 0.203669 12 H 0.204178 13 H 0.209046 14 H 0.220224 15 H 0.221322 16 H 0.224820 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045384 2 C -0.039932 3 C -0.007082 4 C -0.004792 5 C -0.040204 6 C 0.046627 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 763.0892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= 0.0028 Z= -0.0038 Tot= 0.0060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6982 YY= -38.1292 ZZ= -35.6082 XY= -4.1054 XZ= -0.8503 YZ= -0.6369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8863 YY= -0.3174 ZZ= 2.2037 XY= -4.1054 XZ= -0.8503 YZ= -0.6369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2186 YYY= 0.0522 ZZZ= 0.0034 XYY= -0.1173 XXY= -0.0123 XXZ= 0.0474 XZZ= 0.0179 YZZ= 0.0046 YYZ= -0.0221 XYZ= 0.0142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -682.7424 YYYY= -296.3357 ZZZZ= -88.7030 XXXY= -46.1499 XXXZ= -9.6393 YYYX= -7.0780 YYYZ= -4.1737 ZZZX= 0.3085 ZZZY= -1.3021 XXYY= -158.4466 XXZZ= -116.9532 YYZZ= -65.1394 XXYZ= -1.0696 YYXZ= -3.6567 ZZXY= -3.4940 N-N= 2.098440881858D+02 E-N=-9.575425826616D+02 KE= 2.308497329960D+02 WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri Dec 18 11:33:25 2009. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1