Entering Link 1 = C:\G09W\l1.exe PID= 3000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\chair&boat\chairfrozencoor.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- chair opt frozen coor --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97756 1.20583 0.25664 C -1.41247 -0.00058 -0.27771 H -1.30145 2.12534 -0.19873 H -0.82301 1.2778 1.31732 H -1.80436 -0.00095 -1.27964 C -0.97635 -1.20649 0.25697 H -0.82196 -1.27791 1.31759 H -1.29974 -2.12642 -0.19791 C 1.17327 1.20654 -0.2566 C 1.60909 0.00047 0.27768 H 1.49678 2.12628 0.19852 H 1.01909 1.27822 -1.31719 H 2.00091 0.00045 1.27965 C 1.17414 -1.2058 -0.25699 H 1.01968 -1.27715 -1.31772 H 1.49788 -2.12546 0.19815 The following ModRedundant input section has been read: B 1 9 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0743 estimate D2E/DX2 ! ! R4 R(1,9) 2.2112 Frozen ! ! R5 R(1,10) 2.8538 estimate D2E/DX2 ! ! R6 R(1,11) 2.6406 estimate D2E/DX2 ! ! R7 R(1,12) 2.5434 estimate D2E/DX2 ! ! R8 R(2,5) 1.0759 estimate D2E/DX2 ! ! R9 R(2,6) 1.3894 estimate D2E/DX2 ! ! R10 R(2,9) 2.8537 estimate D2E/DX2 ! ! R11 R(2,14) 2.8537 estimate D2E/DX2 ! ! R12 R(3,9) 2.6404 estimate D2E/DX2 ! ! R13 R(4,9) 2.5431 estimate D2E/DX2 ! ! R14 R(6,7) 1.0742 estimate D2E/DX2 ! ! R15 R(6,8) 1.076 estimate D2E/DX2 ! ! R16 R(6,10) 2.8534 estimate D2E/DX2 ! ! R17 R(6,14) 2.2111 Frozen ! ! R18 R(6,15) 2.5434 estimate D2E/DX2 ! ! R19 R(6,16) 2.64 estimate D2E/DX2 ! ! R20 R(7,14) 2.5434 estimate D2E/DX2 ! ! R21 R(8,14) 2.6403 estimate D2E/DX2 ! ! R22 R(9,10) 1.3892 estimate D2E/DX2 ! ! R23 R(9,11) 1.076 estimate D2E/DX2 ! ! R24 R(9,12) 1.0741 estimate D2E/DX2 ! ! R25 R(10,13) 1.0759 estimate D2E/DX2 ! ! R26 R(10,14) 1.3893 estimate D2E/DX2 ! ! R27 R(14,15) 1.0743 estimate D2E/DX2 ! ! R28 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.0177 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8782 estimate D2E/DX2 ! ! A3 A(2,1,10) 85.3999 estimate D2E/DX2 ! ! A4 A(2,1,11) 125.9838 estimate D2E/DX2 ! ! A5 A(2,1,12) 91.8607 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.8221 estimate D2E/DX2 ! ! A7 A(3,1,10) 129.5617 estimate D2E/DX2 ! ! A8 A(3,1,11) 88.5601 estimate D2E/DX2 ! ! A9 A(3,1,12) 87.1406 estimate D2E/DX2 ! ! A10 A(4,1,10) 83.7207 estimate D2E/DX2 ! ! A11 A(4,1,11) 82.1593 estimate D2E/DX2 ! ! A12 A(4,1,12) 119.7431 estimate D2E/DX2 ! ! A13 A(10,1,11) 45.4186 estimate D2E/DX2 ! ! A14 A(10,1,12) 45.9753 estimate D2E/DX2 ! ! A15 A(11,1,12) 40.6117 estimate D2E/DX2 ! ! A16 A(1,2,5) 118.198 estimate D2E/DX2 ! ! A17 A(1,2,6) 120.4933 estimate D2E/DX2 ! ! A18 A(1,2,14) 94.6003 estimate D2E/DX2 ! ! A19 A(5,2,6) 118.193 estimate D2E/DX2 ! ! A20 A(5,2,9) 109.6997 estimate D2E/DX2 ! ! A21 A(5,2,14) 109.6812 estimate D2E/DX2 ! ! A22 A(6,2,9) 94.5816 estimate D2E/DX2 ! ! A23 A(9,2,14) 50.0064 estimate D2E/DX2 ! ! A24 A(2,6,7) 118.8686 estimate D2E/DX2 ! ! A25 A(2,6,8) 119.015 estimate D2E/DX2 ! ! A26 A(2,6,10) 85.4157 estimate D2E/DX2 ! ! A27 A(2,6,15) 91.8448 estimate D2E/DX2 ! ! A28 A(2,6,16) 125.9969 estimate D2E/DX2 ! ! A29 A(7,6,8) 113.8144 estimate D2E/DX2 ! ! A30 A(7,6,10) 83.7265 estimate D2E/DX2 ! ! A31 A(7,6,15) 119.7805 estimate D2E/DX2 ! ! A32 A(7,6,16) 82.1927 estimate D2E/DX2 ! ! A33 A(8,6,10) 129.5715 estimate D2E/DX2 ! ! A34 A(8,6,15) 87.1559 estimate D2E/DX2 ! ! A35 A(8,6,16) 88.5478 estimate D2E/DX2 ! ! A36 A(10,6,15) 45.9839 estimate D2E/DX2 ! ! A37 A(10,6,16) 45.4287 estimate D2E/DX2 ! ! A38 A(15,6,16) 40.6264 estimate D2E/DX2 ! ! A39 A(2,9,3) 45.4219 estimate D2E/DX2 ! ! A40 A(2,9,4) 45.9859 estimate D2E/DX2 ! ! A41 A(2,9,10) 85.404 estimate D2E/DX2 ! ! A42 A(2,9,11) 129.5795 estimate D2E/DX2 ! ! A43 A(2,9,12) 83.7346 estimate D2E/DX2 ! ! A44 A(3,9,4) 40.6211 estimate D2E/DX2 ! ! A45 A(3,9,10) 125.9935 estimate D2E/DX2 ! ! A46 A(3,9,11) 88.5722 estimate D2E/DX2 ! ! A47 A(3,9,12) 82.1773 estimate D2E/DX2 ! ! A48 A(4,9,10) 91.8665 estimate D2E/DX2 ! ! A49 A(4,9,11) 87.1505 estimate D2E/DX2 ! ! A50 A(4,9,12) 119.7719 estimate D2E/DX2 ! ! A51 A(10,9,11) 119.019 estimate D2E/DX2 ! ! A52 A(10,9,12) 118.8612 estimate D2E/DX2 ! ! A53 A(11,9,12) 113.8138 estimate D2E/DX2 ! ! A54 A(1,10,6) 50.0084 estimate D2E/DX2 ! ! A55 A(1,10,13) 109.6925 estimate D2E/DX2 ! ! A56 A(1,10,14) 94.5956 estimate D2E/DX2 ! ! A57 A(6,10,9) 94.5987 estimate D2E/DX2 ! ! A58 A(6,10,13) 109.6786 estimate D2E/DX2 ! ! A59 A(9,10,13) 118.1924 estimate D2E/DX2 ! ! A60 A(9,10,14) 120.5014 estimate D2E/DX2 ! ! A61 A(13,10,14) 118.1916 estimate D2E/DX2 ! ! A62 A(2,14,7) 45.9811 estimate D2E/DX2 ! ! A63 A(2,14,8) 45.4237 estimate D2E/DX2 ! ! A64 A(2,14,10) 85.4042 estimate D2E/DX2 ! ! A65 A(2,14,15) 83.7168 estimate D2E/DX2 ! ! A66 A(2,14,16) 129.5515 estimate D2E/DX2 ! ! A67 A(7,14,8) 40.616 estimate D2E/DX2 ! ! A68 A(7,14,10) 91.8379 estimate D2E/DX2 ! ! A69 A(7,14,15) 119.7716 estimate D2E/DX2 ! ! A70 A(7,14,16) 87.1359 estimate D2E/DX2 ! ! A71 A(8,14,10) 125.9784 estimate D2E/DX2 ! ! A72 A(8,14,15) 82.1962 estimate D2E/DX2 ! ! A73 A(8,14,16) 88.5347 estimate D2E/DX2 ! ! A74 A(10,14,15) 118.86 estimate D2E/DX2 ! ! A75 A(10,14,16) 119.0207 estimate D2E/DX2 ! ! A76 A(15,14,16) 113.8382 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 18.0655 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 177.7575 estimate D2E/DX2 ! ! D3 D(3,1,2,14) 133.312 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 164.5162 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -35.7917 estimate D2E/DX2 ! ! D6 D(4,1,2,14) -80.2373 estimate D2E/DX2 ! ! D7 D(10,1,2,5) -115.2534 estimate D2E/DX2 ! ! D8 D(10,1,2,6) 44.4386 estimate D2E/DX2 ! ! D9 D(10,1,2,14) -0.0069 estimate D2E/DX2 ! ! D10 D(11,1,2,5) -93.4819 estimate D2E/DX2 ! ! D11 D(11,1,2,6) 66.2101 estimate D2E/DX2 ! ! D12 D(11,1,2,14) 21.7646 estimate D2E/DX2 ! ! D13 D(12,1,2,5) -69.6962 estimate D2E/DX2 ! ! D14 D(12,1,2,6) 89.9958 estimate D2E/DX2 ! ! D15 D(12,1,2,14) 45.5503 estimate D2E/DX2 ! ! D16 D(2,1,10,6) -22.5463 estimate D2E/DX2 ! ! D17 D(2,1,10,13) -122.1369 estimate D2E/DX2 ! ! D18 D(2,1,10,14) 0.0142 estimate D2E/DX2 ! ! D19 D(3,1,10,6) -146.9325 estimate D2E/DX2 ! ! D20 D(3,1,10,13) 113.4769 estimate D2E/DX2 ! ! D21 D(3,1,10,14) -124.372 estimate D2E/DX2 ! ! D22 D(4,1,10,6) 97.2084 estimate D2E/DX2 ! ! D23 D(4,1,10,13) -2.3823 estimate D2E/DX2 ! ! D24 D(4,1,10,14) 119.7689 estimate D2E/DX2 ! ! D25 D(11,1,10,6) -177.6244 estimate D2E/DX2 ! ! D26 D(11,1,10,13) 82.7849 estimate D2E/DX2 ! ! D27 D(11,1,10,14) -155.0639 estimate D2E/DX2 ! ! D28 D(12,1,10,6) -119.6155 estimate D2E/DX2 ! ! D29 D(12,1,10,13) 140.7939 estimate D2E/DX2 ! ! D30 D(12,1,10,14) -97.055 estimate D2E/DX2 ! ! D31 D(1,2,6,7) 35.8021 estimate D2E/DX2 ! ! D32 D(1,2,6,8) -177.7862 estimate D2E/DX2 ! ! D33 D(1,2,6,10) -44.4457 estimate D2E/DX2 ! ! D34 D(1,2,6,15) -90.0159 estimate D2E/DX2 ! ! D35 D(1,2,6,16) -66.2486 estimate D2E/DX2 ! ! D36 D(5,2,6,7) -164.5049 estimate D2E/DX2 ! ! D37 D(5,2,6,8) -18.0932 estimate D2E/DX2 ! ! D38 D(5,2,6,10) 115.2473 estimate D2E/DX2 ! ! D39 D(5,2,6,15) 69.6771 estimate D2E/DX2 ! ! D40 D(5,2,6,16) 93.4444 estimate D2E/DX2 ! ! D41 D(9,2,6,7) 80.2402 estimate D2E/DX2 ! ! D42 D(9,2,6,8) -133.3481 estimate D2E/DX2 ! ! D43 D(9,2,6,10) -0.0076 estimate D2E/DX2 ! ! D44 D(9,2,6,15) -45.5778 estimate D2E/DX2 ! ! D45 D(9,2,6,16) -21.8105 estimate D2E/DX2 ! ! D46 D(5,2,9,3) 82.7805 estimate D2E/DX2 ! ! D47 D(5,2,9,4) 140.7959 estimate D2E/DX2 ! ! D48 D(5,2,9,10) -122.1327 estimate D2E/DX2 ! ! D49 D(5,2,9,11) 113.467 estimate D2E/DX2 ! ! D50 D(5,2,9,12) -2.3982 estimate D2E/DX2 ! ! D51 D(6,2,9,3) -155.0711 estimate D2E/DX2 ! ! D52 D(6,2,9,4) -97.0556 estimate D2E/DX2 ! ! D53 D(6,2,9,10) 0.0157 estimate D2E/DX2 ! ! D54 D(6,2,9,11) -124.3845 estimate D2E/DX2 ! ! D55 D(6,2,9,12) 119.7503 estimate D2E/DX2 ! ! D56 D(14,2,9,3) -177.6315 estimate D2E/DX2 ! ! D57 D(14,2,9,4) -119.6161 estimate D2E/DX2 ! ! D58 D(14,2,9,10) -22.5447 estimate D2E/DX2 ! ! D59 D(14,2,9,11) -146.945 estimate D2E/DX2 ! ! D60 D(14,2,9,12) 97.1898 estimate D2E/DX2 ! ! D61 D(1,2,14,7) 97.0462 estimate D2E/DX2 ! ! D62 D(1,2,14,8) 155.0556 estimate D2E/DX2 ! ! D63 D(1,2,14,10) 0.0142 estimate D2E/DX2 ! ! D64 D(1,2,14,15) -119.7218 estimate D2E/DX2 ! ! D65 D(1,2,14,16) 124.4038 estimate D2E/DX2 ! ! D66 D(5,2,14,7) -140.797 estimate D2E/DX2 ! ! D67 D(5,2,14,8) -82.7876 estimate D2E/DX2 ! ! D68 D(5,2,14,10) 122.1711 estimate D2E/DX2 ! ! D69 D(5,2,14,15) 2.435 estimate D2E/DX2 ! ! D70 D(5,2,14,16) -113.4393 estimate D2E/DX2 ! ! D71 D(9,2,14,7) 119.5759 estimate D2E/DX2 ! ! D72 D(9,2,14,8) 177.5853 estimate D2E/DX2 ! ! D73 D(9,2,14,10) 22.544 estimate D2E/DX2 ! ! D74 D(9,2,14,15) -97.1921 estimate D2E/DX2 ! ! D75 D(9,2,14,16) 146.9336 estimate D2E/DX2 ! ! D76 D(2,6,10,1) 22.5446 estimate D2E/DX2 ! ! D77 D(2,6,10,9) 0.0157 estimate D2E/DX2 ! ! D78 D(2,6,10,13) 122.1647 estimate D2E/DX2 ! ! D79 D(7,6,10,1) -97.1967 estimate D2E/DX2 ! ! D80 D(7,6,10,9) -119.7256 estimate D2E/DX2 ! ! D81 D(7,6,10,13) 2.4234 estimate D2E/DX2 ! ! D82 D(8,6,10,1) 146.9465 estimate D2E/DX2 ! ! D83 D(8,6,10,9) 124.4176 estimate D2E/DX2 ! ! D84 D(8,6,10,13) -113.4334 estimate D2E/DX2 ! ! D85 D(15,6,10,1) 119.5743 estimate D2E/DX2 ! ! D86 D(15,6,10,9) 97.0454 estimate D2E/DX2 ! ! D87 D(15,6,10,13) -140.8056 estimate D2E/DX2 ! ! D88 D(16,6,10,1) 177.5952 estimate D2E/DX2 ! ! D89 D(16,6,10,9) 155.0663 estimate D2E/DX2 ! ! D90 D(16,6,10,13) -82.7847 estimate D2E/DX2 ! ! D91 D(2,9,10,6) -0.0076 estimate D2E/DX2 ! ! D92 D(2,9,10,13) -115.2481 estimate D2E/DX2 ! ! D93 D(2,9,10,14) 44.4468 estimate D2E/DX2 ! ! D94 D(3,9,10,6) 21.7606 estimate D2E/DX2 ! ! D95 D(3,9,10,13) -93.4799 estimate D2E/DX2 ! ! D96 D(3,9,10,14) 66.215 estimate D2E/DX2 ! ! D97 D(4,9,10,6) 45.56 estimate D2E/DX2 ! ! D98 D(4,9,10,13) -69.6804 estimate D2E/DX2 ! ! D99 D(4,9,10,14) 90.0145 estimate D2E/DX2 ! ! D100 D(11,9,10,6) 133.3363 estimate D2E/DX2 ! ! D101 D(11,9,10,13) 18.0958 estimate D2E/DX2 ! ! D102 D(11,9,10,14) 177.7907 estimate D2E/DX2 ! ! D103 D(12,9,10,6) -80.2594 estimate D2E/DX2 ! ! D104 D(12,9,10,13) 164.5001 estimate D2E/DX2 ! ! D105 D(12,9,10,14) -35.8049 estimate D2E/DX2 ! ! D106 D(1,10,14,2) -0.0069 estimate D2E/DX2 ! ! D107 D(1,10,14,7) -45.5738 estimate D2E/DX2 ! ! D108 D(1,10,14,8) -21.8105 estimate D2E/DX2 ! ! D109 D(1,10,14,15) 80.2246 estimate D2E/DX2 ! ! D110 D(1,10,14,16) -133.3177 estimate D2E/DX2 ! ! D111 D(9,10,14,2) -44.4472 estimate D2E/DX2 ! ! D112 D(9,10,14,7) -90.0142 estimate D2E/DX2 ! ! D113 D(9,10,14,8) -66.2508 estimate D2E/DX2 ! ! D114 D(9,10,14,15) 35.7843 estimate D2E/DX2 ! ! D115 D(9,10,14,16) -177.758 estimate D2E/DX2 ! ! D116 D(13,10,14,2) 115.2478 estimate D2E/DX2 ! ! D117 D(13,10,14,7) 69.6809 estimate D2E/DX2 ! ! D118 D(13,10,14,8) 93.4442 estimate D2E/DX2 ! ! D119 D(13,10,14,15) -164.5206 estimate D2E/DX2 ! ! D120 D(13,10,14,16) -18.0629 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977557 1.205834 0.256637 2 6 0 -1.412468 -0.000583 -0.277705 3 1 0 -1.301451 2.125343 -0.198727 4 1 0 -0.823012 1.277800 1.317316 5 1 0 -1.804359 -0.000951 -1.279644 6 6 0 -0.976349 -1.206494 0.256971 7 1 0 -0.821963 -1.277907 1.317586 8 1 0 -1.299739 -2.126418 -0.197906 9 6 0 1.173270 1.206540 -0.256596 10 6 0 1.609094 0.000466 0.277676 11 1 0 1.496784 2.126280 0.198522 12 1 0 1.019093 1.278218 -1.317191 13 1 0 2.000910 0.000446 1.279650 14 6 0 1.174138 -1.205797 -0.256989 15 1 0 1.019676 -1.277147 -1.317718 16 1 0 1.497882 -2.125456 0.198150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.075993 2.130287 0.000000 4 H 1.074292 2.127396 1.801560 0.000000 5 H 2.121342 1.075853 2.437709 3.056542 0.000000 6 C 2.412328 1.389352 3.378534 2.705469 2.121349 7 H 2.705327 2.127253 3.756491 2.555707 3.056358 8 H 3.378508 2.130317 4.251761 3.756576 2.437706 9 C 2.211214 2.853705 2.640415 2.543112 3.372082 10 C 2.853790 3.072180 3.635015 2.937273 3.751921 11 H 2.640637 3.635119 2.826292 2.711655 4.196145 12 H 2.543381 2.937406 2.711735 3.214651 3.099930 13 H 3.372059 3.751867 4.195995 3.099611 4.585855 14 C 3.272548 2.853682 4.150714 3.554617 3.371783 15 H 3.554255 2.937102 4.268104 4.106904 3.099242 16 H 4.150749 3.634785 5.105200 4.268634 4.195497 6 7 8 9 10 6 C 0.000000 7 H 1.074169 0.000000 8 H 1.075990 1.801376 0.000000 9 C 3.272208 3.554080 4.150642 0.000000 10 C 2.853366 2.936952 3.634711 1.389246 0.000000 11 H 4.150565 4.268183 5.105207 1.075972 2.130250 12 H 3.554373 4.106740 4.268645 1.074137 2.127052 13 H 3.371446 3.099071 4.195356 2.121250 1.075859 14 C 2.211052 2.543405 2.640285 2.412337 1.389289 15 H 2.543375 3.215037 2.711997 2.705231 2.127203 16 H 2.640033 2.711671 2.825517 3.378515 2.130314 11 12 13 14 15 11 H 0.000000 12 H 1.801328 0.000000 13 H 2.437653 3.056182 0.000000 14 C 3.378510 2.705254 2.121281 0.000000 15 H 3.756319 2.555365 3.056368 1.074288 0.000000 16 H 4.251736 3.756394 2.437650 1.075981 1.801712 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 1.077699 1.205978 -0.248354 2 6 0 1.508648 -0.000382 0.289316 3 1 0 1.397959 2.125529 0.209487 4 1 0 0.931306 1.277924 -1.310191 5 1 0 1.892822 -0.000699 1.294240 6 6 0 1.076815 -1.206350 -0.248698 7 1 0 0.930600 -1.277783 -1.310469 8 1 0 1.396820 -2.126232 0.208652 9 6 0 -1.077012 1.206396 0.248322 10 6 0 -1.508553 0.000265 -0.289286 11 1 0 -1.397139 2.126094 -0.209270 12 1 0 -0.931006 1.278093 1.310071 13 1 0 -1.892652 0.000194 -1.294244 14 6 0 -1.077561 -1.205941 0.248708 15 1 0 -0.931252 -1.277272 1.310593 16 1 0 -1.397673 -2.125642 -0.208908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915121 3.5008082 2.2606136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7473592283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611042593 A.U. after 11 cycles Convg = 0.3184D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17260 -11.17197 -11.17173 -11.17146 -11.15668 Alpha occ. eigenvalues -- -11.15662 -1.08518 -1.04092 -0.93614 -0.88099 Alpha occ. eigenvalues -- -0.75824 -0.74591 -0.65099 -0.63511 -0.59786 Alpha occ. eigenvalues -- -0.57517 -0.52489 -0.50855 -0.50665 -0.49746 Alpha occ. eigenvalues -- -0.47498 -0.30515 -0.30407 Alpha virt. eigenvalues -- 0.15665 0.15821 0.28379 0.28852 0.31697 Alpha virt. eigenvalues -- 0.31846 0.32739 0.33036 0.37623 0.38375 Alpha virt. eigenvalues -- 0.38752 0.38768 0.41459 0.52576 0.54010 Alpha virt. eigenvalues -- 0.56824 0.57756 0.87275 0.87413 0.88571 Alpha virt. eigenvalues -- 0.93316 0.99554 0.99802 1.05248 1.07112 Alpha virt. eigenvalues -- 1.07137 1.09242 1.12166 1.12914 1.18083 Alpha virt. eigenvalues -- 1.24460 1.29009 1.29912 1.31010 1.33231 Alpha virt. eigenvalues -- 1.34451 1.38158 1.39787 1.40726 1.42775 Alpha virt. eigenvalues -- 1.43571 1.48924 1.58622 1.60418 1.64019 Alpha virt. eigenvalues -- 1.74846 1.86985 1.92534 2.19440 2.26619 Alpha virt. eigenvalues -- 2.63134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290962 0.436934 0.387653 0.394399 -0.041696 -0.109114 2 C 0.436934 5.264290 -0.046416 -0.051554 0.405056 0.436866 3 H 0.387653 -0.046416 0.480176 -0.025697 -0.002445 0.003353 4 H 0.394399 -0.051554 -0.025697 0.475963 0.002316 -0.000084 5 H -0.041696 0.405056 -0.002445 0.002316 0.467400 -0.041698 6 C -0.109114 0.436866 0.003353 -0.000084 -0.041698 5.291016 7 H -0.000085 -0.051569 -0.000028 0.001894 0.002318 0.394396 8 H 0.003353 -0.046407 -0.000061 -0.000028 -0.002446 0.387644 9 C 0.106473 -0.030243 -0.006458 -0.011146 0.000105 -0.017143 10 C -0.030233 -0.027236 0.000405 -0.003253 -0.000067 -0.030268 11 H -0.006458 0.000405 0.000080 -0.000170 -0.000006 0.000134 12 H -0.011132 -0.003250 -0.000169 0.000419 0.000176 0.000285 13 H 0.000105 -0.000067 -0.000006 0.000176 0.000002 0.000105 14 C -0.017130 -0.030246 0.000134 0.000285 0.000105 0.106578 15 H 0.000285 -0.003251 -0.000006 0.000000 0.000176 -0.011140 16 H 0.000134 0.000406 0.000000 -0.000006 -0.000006 -0.006473 7 8 9 10 11 12 1 C -0.000085 0.003353 0.106473 -0.030233 -0.006458 -0.011132 2 C -0.051569 -0.046407 -0.030243 -0.027236 0.000405 -0.003250 3 H -0.000028 -0.000061 -0.006458 0.000405 0.000080 -0.000169 4 H 0.001894 -0.000028 -0.011146 -0.003253 -0.000170 0.000419 5 H 0.002318 -0.002446 0.000105 -0.000067 -0.000006 0.000176 6 C 0.394396 0.387644 -0.017143 -0.030268 0.000134 0.000285 7 H 0.475990 -0.025710 0.000286 -0.003253 -0.000006 0.000000 8 H -0.025710 0.480206 0.000134 0.000406 0.000000 -0.000006 9 C 0.000286 0.000134 5.291001 0.436944 0.387663 0.394409 10 C -0.003253 0.000406 0.436944 5.264347 -0.046411 -0.051599 11 H -0.000006 0.000000 0.387663 -0.046411 0.480198 -0.025713 12 H 0.000000 -0.000006 0.394409 -0.051599 -0.025713 0.476010 13 H 0.000176 -0.000006 -0.041705 0.405050 -0.002448 0.002320 14 C -0.011139 -0.006469 -0.109102 0.436832 0.003353 -0.000087 15 H 0.000419 -0.000169 -0.000082 -0.051591 -0.000028 0.001897 16 H -0.000169 0.000080 0.003352 -0.046411 -0.000061 -0.000028 13 14 15 16 1 C 0.000105 -0.017130 0.000285 0.000134 2 C -0.000067 -0.030246 -0.003251 0.000406 3 H -0.000006 0.000134 -0.000006 0.000000 4 H 0.000176 0.000285 0.000000 -0.000006 5 H 0.000002 0.000105 0.000176 -0.000006 6 C 0.000105 0.106578 -0.011140 -0.006473 7 H 0.000176 -0.011139 0.000419 -0.000169 8 H -0.000006 -0.006469 -0.000169 0.000080 9 C -0.041705 -0.109102 -0.000082 0.003352 10 C 0.405050 0.436832 -0.051591 -0.046411 11 H -0.002448 0.003353 -0.000028 -0.000061 12 H 0.002320 -0.000087 0.001897 -0.000028 13 H 0.467442 -0.041708 0.002318 -0.002444 14 C -0.041708 5.291027 0.394401 0.387658 15 H 0.002318 0.394401 0.475970 -0.025674 16 H -0.002444 0.387658 -0.025674 0.480120 Mulliken atomic charges: 1 1 C -0.404450 2 C -0.253718 3 H 0.209487 4 H 0.216484 5 H 0.210710 6 C -0.404458 7 H 0.216479 8 H 0.209481 9 C -0.404486 10 C -0.253662 11 H 0.209469 12 H 0.216469 13 H 0.210690 14 C -0.404492 15 H 0.216475 16 H 0.209523 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021521 2 C -0.043008 6 C 0.021501 9 C 0.021452 10 C -0.042972 14 C 0.021506 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 607.6260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0004 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2509 YY= -35.9490 ZZ= -36.7633 XY= 0.0015 XZ= 1.8445 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5965 YY= 2.7054 ZZ= 1.8911 XY= 0.0015 XZ= 1.8445 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -0.0011 ZZZ= 0.0001 XYY= -0.0007 XXY= 0.0000 XXZ= 0.0019 XZZ= -0.0002 YZZ= 0.0003 YYZ= -0.0019 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -460.8825 YYYY= -310.0207 ZZZZ= -86.0085 XXXY= 0.0092 XXXZ= 14.8613 YYYX= 0.0004 YYYZ= 0.0050 ZZZX= 2.1186 ZZZY= -0.0011 XXYY= -118.5355 XXZZ= -81.1575 YYZZ= -68.7224 XXYZ= 0.0015 YYXZ= 3.5251 ZZXY= -0.0001 N-N= 2.257473592283D+02 E-N=-9.896608613231D+02 KE= 2.310027006786D+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 0.002056469 0.000433320 0.000145855 2 6 0.021951496 -0.000004879 -0.001413089 3 1 0.002716615 0.000064728 -0.000848644 4 1 0.004267926 -0.000642718 -0.000965661 5 1 -0.000401592 0.000005803 0.000169773 6 6 0.002020378 -0.000419812 0.000047206 7 1 0.004309474 0.000637710 -0.000871465 8 1 0.002722040 -0.000065556 -0.000865024 9 6 -0.001989310 0.000425072 -0.000118696 10 6 -0.021897321 -0.000007800 0.001505223 11 1 -0.002732525 0.000074799 0.000880479 12 1 -0.004323486 -0.000623491 0.000843943 13 1 0.000402290 -0.000001859 -0.000166508 14 6 -0.002123592 -0.000407303 -0.000138439 15 1 -0.004279314 0.000600817 0.000963996 16 1 -0.002699549 -0.000068830 0.000831054 ------------------------------------------------------------------- Cartesian Forces: Max 0.021951496 RMS 0.004775677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004479310 RMS 0.001001473 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.02387 0.02434 0.03013 0.03357 Eigenvalues --- 0.03454 0.03476 0.04094 0.04154 0.04532 Eigenvalues --- 0.04622 0.05695 0.05916 0.06066 0.06086 Eigenvalues --- 0.06392 0.06416 0.06760 0.06844 0.07188 Eigenvalues --- 0.07695 0.07737 0.07883 0.08505 0.08911 Eigenvalues --- 0.12956 0.26882 0.26961 0.27527 0.27556 Eigenvalues --- 0.28411 0.28495 0.28502 0.29519 0.33339 Eigenvalues --- 0.34224 0.34233 0.34241 0.36499 0.36500 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45995577D-03 EMin= 1.41138165D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00718503 RMS(Int)= 0.00011862 Iteration 2 RMS(Cart)= 0.00007450 RMS(Int)= 0.00009051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009051 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00082 0.00000 -0.00789 -0.00785 2.61751 R2 2.03333 0.00058 0.00000 -0.00074 -0.00074 2.03259 R3 2.03012 0.00030 0.00000 -0.00194 -0.00193 2.02819 R4 4.17859 -0.00234 0.00000 0.00000 -0.00003 4.17856 R5 5.39288 -0.00446 0.00000 -0.03916 -0.03910 5.35378 R6 4.99008 -0.00220 0.00000 -0.01641 -0.01644 4.97364 R7 4.80629 -0.00230 0.00000 -0.01767 -0.01765 4.78864 R8 2.03307 -0.00001 0.00000 -0.00003 -0.00003 2.03304 R9 2.62550 -0.00083 0.00000 -0.00792 -0.00788 2.61761 R10 5.39272 -0.00447 0.00000 -0.03910 -0.03905 5.35367 R11 5.39268 -0.00448 0.00000 -0.03922 -0.03917 5.35351 R12 4.98966 -0.00220 0.00000 -0.01629 -0.01632 4.97334 R13 4.80579 -0.00233 0.00000 -0.01765 -0.01764 4.78815 R14 2.02989 0.00038 0.00000 -0.00168 -0.00167 2.02822 R15 2.03333 0.00058 0.00000 -0.00073 -0.00073 2.03260 R16 5.39208 -0.00446 0.00000 -0.03899 -0.03894 5.35314 R17 4.17828 -0.00235 0.00000 0.00000 -0.00003 4.17825 R18 4.80628 -0.00234 0.00000 -0.01776 -0.01774 4.78854 R19 4.98894 -0.00220 0.00000 -0.01620 -0.01623 4.97271 R20 4.80634 -0.00231 0.00000 -0.01769 -0.01768 4.78866 R21 4.98941 -0.00221 0.00000 -0.01629 -0.01632 4.97310 R22 2.62529 -0.00079 0.00000 -0.00781 -0.00777 2.61752 R23 2.03329 0.00059 0.00000 -0.00069 -0.00070 2.03260 R24 2.02982 0.00039 0.00000 -0.00162 -0.00161 2.02821 R25 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R26 2.62538 -0.00080 0.00000 -0.00782 -0.00778 2.61759 R27 2.03011 0.00031 0.00000 -0.00191 -0.00191 2.02820 R28 2.03331 0.00058 0.00000 -0.00073 -0.00073 2.03257 A1 2.07725 0.00099 0.00000 0.00647 0.00627 2.08352 A2 2.07482 -0.00037 0.00000 0.00664 0.00628 2.08110 A3 1.49051 -0.00154 0.00000 -0.01694 -0.01686 1.47365 A4 2.19883 -0.00061 0.00000 -0.01496 -0.01490 2.18393 A5 1.60327 -0.00083 0.00000 -0.01792 -0.01779 1.58548 A6 1.98657 0.00014 0.00000 0.00730 0.00711 1.99368 A7 2.26128 0.00015 0.00000 -0.00513 -0.00516 2.25611 A8 1.54567 -0.00044 0.00000 -0.00914 -0.00913 1.53654 A9 1.52089 -0.00035 0.00000 -0.00972 -0.00968 1.51121 A10 1.46120 -0.00014 0.00000 -0.01191 -0.01180 1.44940 A11 1.43395 -0.00032 0.00000 -0.00992 -0.00988 1.42408 A12 2.08991 0.00013 0.00000 -0.00751 -0.00750 2.08241 A13 0.79270 0.00077 0.00000 0.00486 0.00482 0.79752 A14 0.80242 0.00045 0.00000 0.00523 0.00516 0.80758 A15 0.70881 0.00055 0.00000 0.00392 0.00389 0.71269 A16 2.06294 -0.00065 0.00000 0.00030 0.00023 2.06317 A17 2.10300 0.00176 0.00000 0.00989 0.00950 2.11251 A18 1.65109 0.00154 0.00000 0.01696 0.01688 1.66796 A19 2.06286 -0.00065 0.00000 0.00035 0.00028 2.06313 A20 1.91462 -0.00040 0.00000 -0.00163 -0.00164 1.91298 A21 1.91430 -0.00040 0.00000 -0.00157 -0.00159 1.91271 A22 1.65076 0.00154 0.00000 0.01702 0.01694 1.66770 A23 0.87278 0.00096 0.00000 0.00660 0.00654 0.87932 A24 2.07465 -0.00036 0.00000 0.00671 0.00635 2.08099 A25 2.07720 0.00099 0.00000 0.00648 0.00627 2.08348 A26 1.49078 -0.00154 0.00000 -0.01700 -0.01692 1.47387 A27 1.60299 -0.00082 0.00000 -0.01789 -0.01776 1.58523 A28 2.19906 -0.00062 0.00000 -0.01505 -0.01499 2.18407 A29 1.98644 0.00014 0.00000 0.00734 0.00715 1.99358 A30 1.46130 -0.00014 0.00000 -0.01195 -0.01184 1.44946 A31 2.09056 0.00010 0.00000 -0.00768 -0.00767 2.08289 A32 1.43453 -0.00033 0.00000 -0.00997 -0.00992 1.42462 A33 2.26145 0.00015 0.00000 -0.00516 -0.00520 2.25625 A34 1.52116 -0.00034 0.00000 -0.00973 -0.00970 1.51146 A35 1.54545 -0.00044 0.00000 -0.00915 -0.00913 1.53632 A36 0.80257 0.00044 0.00000 0.00517 0.00509 0.80766 A37 0.79288 0.00077 0.00000 0.00484 0.00480 0.79768 A38 0.70906 0.00053 0.00000 0.00379 0.00375 0.71282 A39 0.79276 0.00076 0.00000 0.00484 0.00481 0.79757 A40 0.80261 0.00043 0.00000 0.00511 0.00503 0.80763 A41 1.49058 -0.00154 0.00000 -0.01698 -0.01690 1.47368 A42 2.26159 0.00014 0.00000 -0.00525 -0.00528 2.25630 A43 1.46144 -0.00014 0.00000 -0.01193 -0.01182 1.44963 A44 0.70897 0.00054 0.00000 0.00383 0.00379 0.71277 A45 2.19900 -0.00062 0.00000 -0.01505 -0.01498 2.18402 A46 1.54588 -0.00044 0.00000 -0.00921 -0.00919 1.53668 A47 1.43426 -0.00033 0.00000 -0.01000 -0.00995 1.42431 A48 1.60337 -0.00083 0.00000 -0.01799 -0.01786 1.58551 A49 1.52106 -0.00034 0.00000 -0.00976 -0.00972 1.51134 A50 2.09041 0.00010 0.00000 -0.00769 -0.00768 2.08273 A51 2.07727 0.00098 0.00000 0.00639 0.00618 2.08345 A52 2.07452 -0.00035 0.00000 0.00684 0.00648 2.08100 A53 1.98643 0.00014 0.00000 0.00736 0.00717 1.99359 A54 0.87281 0.00095 0.00000 0.00659 0.00652 0.87933 A55 1.91450 -0.00039 0.00000 -0.00159 -0.00160 1.91289 A56 1.65100 0.00153 0.00000 0.01692 0.01683 1.66784 A57 1.65106 0.00153 0.00000 0.01696 0.01688 1.66794 A58 1.91425 -0.00039 0.00000 -0.00159 -0.00160 1.91265 A59 2.06285 -0.00064 0.00000 0.00039 0.00032 2.06316 A60 2.10315 0.00174 0.00000 0.00977 0.00939 2.11254 A61 2.06283 -0.00065 0.00000 0.00036 0.00028 2.06312 A62 0.80252 0.00044 0.00000 0.00518 0.00510 0.80762 A63 0.79279 0.00077 0.00000 0.00485 0.00482 0.79761 A64 1.49058 -0.00154 0.00000 -0.01693 -0.01685 1.47373 A65 1.46113 -0.00013 0.00000 -0.01185 -0.01174 1.44940 A66 2.26110 0.00016 0.00000 -0.00509 -0.00513 2.25597 A67 0.70888 0.00055 0.00000 0.00389 0.00386 0.71274 A68 1.60287 -0.00084 0.00000 -0.01791 -0.01778 1.58509 A69 2.09041 0.00012 0.00000 -0.00760 -0.00759 2.08282 A70 1.52081 -0.00034 0.00000 -0.00964 -0.00960 1.51121 A71 2.19874 -0.00062 0.00000 -0.01496 -0.01489 2.18385 A72 1.43459 -0.00033 0.00000 -0.01002 -0.00997 1.42463 A73 1.54522 -0.00043 0.00000 -0.00911 -0.00909 1.53613 A74 2.07450 -0.00035 0.00000 0.00685 0.00649 2.08099 A75 2.07730 0.00098 0.00000 0.00645 0.00624 2.08355 A76 1.98685 0.00012 0.00000 0.00711 0.00692 1.99377 D1 0.31530 -0.00074 0.00000 -0.02414 -0.02419 0.29112 D2 3.10245 0.00055 0.00000 0.00896 0.00901 3.11147 D3 2.32673 -0.00046 0.00000 -0.01521 -0.01525 2.31149 D4 2.87135 0.00069 0.00000 0.01571 0.01577 2.88712 D5 -0.62468 0.00198 0.00000 0.04881 0.04896 -0.57572 D6 -1.40040 0.00097 0.00000 0.02465 0.02471 -1.37570 D7 -2.01155 -0.00028 0.00000 -0.00894 -0.00895 -2.02050 D8 0.77560 0.00101 0.00000 0.02416 0.02425 0.79985 D9 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D10 -1.63157 -0.00052 0.00000 -0.00351 -0.00357 -1.63514 D11 1.15558 0.00077 0.00000 0.02959 0.02962 1.18521 D12 0.37986 -0.00024 0.00000 0.00542 0.00537 0.38523 D13 -1.21643 0.00010 0.00000 -0.00317 -0.00313 -1.21956 D14 1.57072 0.00139 0.00000 0.02993 0.03006 1.60079 D15 0.79500 0.00038 0.00000 0.00576 0.00581 0.80081 D16 -0.39351 0.00012 0.00000 -0.00727 -0.00725 -0.40076 D17 -2.13169 0.00012 0.00000 -0.00787 -0.00783 -2.13953 D18 0.00025 0.00000 0.00000 0.00002 0.00002 0.00026 D19 -2.56446 0.00014 0.00000 0.00224 0.00220 -2.56226 D20 1.98054 0.00014 0.00000 0.00163 0.00162 1.98216 D21 -2.17070 0.00003 0.00000 0.00952 0.00947 -2.16123 D22 1.69661 0.00003 0.00000 0.00428 0.00430 1.70091 D23 -0.04158 0.00004 0.00000 0.00367 0.00372 -0.03786 D24 2.09036 -0.00008 0.00000 0.01156 0.01157 2.10193 D25 -3.10013 -0.00031 0.00000 0.00188 0.00181 -3.09832 D26 1.44487 -0.00030 0.00000 0.00127 0.00123 1.44610 D27 -2.70638 -0.00042 0.00000 0.00916 0.00908 -2.69730 D28 -2.08768 -0.00013 0.00000 0.00229 0.00224 -2.08544 D29 2.45732 -0.00013 0.00000 0.00168 0.00166 2.45897 D30 -1.69393 -0.00025 0.00000 0.00957 0.00951 -1.68442 D31 0.62486 -0.00199 0.00000 -0.04887 -0.04902 0.57584 D32 -3.10296 -0.00054 0.00000 -0.00886 -0.00891 -3.11187 D33 -0.77572 -0.00101 0.00000 -0.02413 -0.02423 -0.79995 D34 -1.57107 -0.00138 0.00000 -0.02983 -0.02997 -1.60104 D35 -1.15626 -0.00077 0.00000 -0.02957 -0.02961 -1.18586 D36 -2.87115 -0.00070 0.00000 -0.01578 -0.01584 -2.88699 D37 -0.31579 0.00075 0.00000 0.02423 0.02428 -0.29151 D38 2.01144 0.00028 0.00000 0.00895 0.00896 2.02041 D39 1.21610 -0.00009 0.00000 0.00326 0.00322 1.21932 D40 1.63091 0.00052 0.00000 0.00352 0.00358 1.63450 D41 1.40046 -0.00098 0.00000 -0.02470 -0.02476 1.37569 D42 -2.32736 0.00047 0.00000 0.01531 0.01535 -2.31201 D43 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D44 -0.79548 -0.00037 0.00000 -0.00566 -0.00571 -0.80119 D45 -0.38067 0.00024 0.00000 -0.00540 -0.00535 -0.38601 D46 1.44479 -0.00031 0.00000 0.00126 0.00122 1.44601 D47 2.45735 -0.00014 0.00000 0.00161 0.00159 2.45894 D48 -2.13162 0.00011 0.00000 -0.00799 -0.00795 -2.13956 D49 1.98037 0.00015 0.00000 0.00174 0.00173 1.98210 D50 -0.04186 0.00004 0.00000 0.00375 0.00380 -0.03805 D51 -2.70650 -0.00043 0.00000 0.00918 0.00910 -2.69740 D52 -1.69394 -0.00026 0.00000 0.00953 0.00947 -1.68447 D53 0.00027 -0.00001 0.00000 -0.00007 -0.00007 0.00021 D54 -2.17092 0.00003 0.00000 0.00966 0.00961 -2.16131 D55 2.09004 -0.00008 0.00000 0.01167 0.01168 2.10172 D56 -3.10025 -0.00031 0.00000 0.00193 0.00186 -3.09839 D57 -2.08769 -0.00014 0.00000 0.00228 0.00223 -2.08546 D58 -0.39348 0.00011 0.00000 -0.00732 -0.00731 -0.40079 D59 -2.56467 0.00015 0.00000 0.00240 0.00237 -2.56230 D60 1.69628 0.00004 0.00000 0.00442 0.00444 1.70073 D61 1.69378 0.00025 0.00000 -0.00952 -0.00946 1.68431 D62 2.70623 0.00043 0.00000 -0.00913 -0.00904 2.69719 D63 0.00025 0.00000 0.00000 0.00002 0.00002 0.00026 D64 -2.08954 0.00007 0.00000 -0.01172 -0.01173 -2.10127 D65 2.17126 -0.00002 0.00000 -0.00949 -0.00944 2.16182 D66 -2.45737 0.00013 0.00000 -0.00167 -0.00165 -2.45902 D67 -1.44492 0.00031 0.00000 -0.00128 -0.00123 -1.44615 D68 2.13229 -0.00012 0.00000 0.00787 0.00783 2.14011 D69 0.04250 -0.00005 0.00000 -0.00387 -0.00392 0.03858 D70 -1.97989 -0.00014 0.00000 -0.00164 -0.00163 -1.98152 D71 2.08699 0.00014 0.00000 -0.00222 -0.00217 2.08482 D72 3.09945 0.00031 0.00000 -0.00182 -0.00175 3.09769 D73 0.39347 -0.00011 0.00000 0.00732 0.00731 0.40077 D74 -1.69632 -0.00004 0.00000 -0.00441 -0.00444 -1.70076 D75 2.56448 -0.00014 0.00000 -0.00219 -0.00215 2.56232 D76 0.39348 -0.00012 0.00000 0.00727 0.00726 0.40073 D77 0.00027 -0.00001 0.00000 -0.00007 -0.00007 0.00021 D78 2.13218 -0.00012 0.00000 0.00788 0.00783 2.14001 D79 -1.69640 -0.00004 0.00000 -0.00434 -0.00437 -1.70077 D80 -2.08961 0.00008 0.00000 -0.01168 -0.01169 -2.10130 D81 0.04230 -0.00004 0.00000 -0.00374 -0.00379 0.03851 D82 2.56470 -0.00014 0.00000 -0.00231 -0.00227 2.56243 D83 2.17150 -0.00003 0.00000 -0.00965 -0.00960 2.16190 D84 -1.97979 -0.00015 0.00000 -0.00170 -0.00169 -1.98148 D85 2.08697 0.00015 0.00000 -0.00218 -0.00213 2.08484 D86 1.69376 0.00026 0.00000 -0.00952 -0.00945 1.68431 D87 -2.45752 0.00015 0.00000 -0.00157 -0.00155 -2.45907 D88 3.09962 0.00030 0.00000 -0.00192 -0.00185 3.09777 D89 2.70642 0.00042 0.00000 -0.00926 -0.00918 2.69724 D90 -1.44486 0.00030 0.00000 -0.00132 -0.00128 -1.44614 D91 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D92 -2.01146 -0.00028 0.00000 -0.00891 -0.00892 -2.02037 D93 0.77574 0.00101 0.00000 0.02417 0.02426 0.80000 D94 0.37979 -0.00024 0.00000 0.00553 0.00547 0.38526 D95 -1.63153 -0.00052 0.00000 -0.00341 -0.00348 -1.63501 D96 1.15567 0.00077 0.00000 0.02966 0.02969 1.18536 D97 0.79517 0.00036 0.00000 0.00568 0.00572 0.80090 D98 -1.21615 0.00008 0.00000 -0.00326 -0.00322 -1.21938 D99 1.57105 0.00137 0.00000 0.02982 0.02995 1.60100 D100 2.32716 -0.00048 0.00000 -0.01537 -0.01541 2.31175 D101 0.31583 -0.00076 0.00000 -0.02431 -0.02436 0.29147 D102 3.10303 0.00053 0.00000 0.00876 0.00881 3.11185 D103 -1.40079 0.00098 0.00000 0.02475 0.02481 -1.37598 D104 2.87107 0.00070 0.00000 0.01581 0.01586 2.88693 D105 -0.62491 0.00199 0.00000 0.04888 0.04903 -0.57588 D106 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D107 -0.79541 -0.00038 0.00000 -0.00572 -0.00577 -0.80118 D108 -0.38067 0.00024 0.00000 -0.00543 -0.00538 -0.38604 D109 1.40018 -0.00097 0.00000 -0.02461 -0.02467 1.37551 D110 -2.32683 0.00046 0.00000 0.01515 0.01519 -2.31164 D111 -0.77575 -0.00101 0.00000 -0.02419 -0.02428 -0.80003 D112 -1.57104 -0.00139 0.00000 -0.02990 -0.03004 -1.60108 D113 -1.15630 -0.00077 0.00000 -0.02961 -0.02965 -1.18594 D114 0.62455 -0.00198 0.00000 -0.04879 -0.04894 0.57561 D115 -3.10246 -0.00055 0.00000 -0.00903 -0.00908 -3.11154 D116 2.01145 0.00028 0.00000 0.00889 0.00890 2.02036 D117 1.21616 -0.00010 0.00000 0.00318 0.00314 1.21930 D118 1.63091 0.00052 0.00000 0.00347 0.00353 1.63444 D119 -2.87143 -0.00069 0.00000 -0.01571 -0.01576 -2.88719 D120 -0.31526 0.00074 0.00000 0.02405 0.02410 -0.29116 Item Value Threshold Converged? Maximum Force 0.003042 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.043011 0.001800 NO RMS Displacement 0.007195 0.001200 NO Predicted change in Energy=-1.295878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976626 1.205465 0.260308 2 6 0 -1.390681 -0.000573 -0.280625 3 1 0 -1.292753 2.125646 -0.198219 4 1 0 -0.808525 1.275423 1.318021 5 1 0 -1.781599 -0.000900 -1.282926 6 6 0 -0.975490 -1.206138 0.260630 7 1 0 -0.807459 -1.275596 1.318403 8 1 0 -1.291091 -2.126709 -0.197482 9 6 0 1.172406 1.206197 -0.260316 10 6 0 1.587360 0.000476 0.280646 11 1 0 1.488074 2.126591 0.198107 12 1 0 1.004542 1.275974 -1.318094 13 1 0 1.978183 0.000453 1.282994 14 6 0 1.173218 -1.205420 -0.260645 15 1 0 1.005167 -1.274957 -1.318402 16 1 0 1.489225 -2.125757 0.197631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385128 0.000000 3 H 1.075600 2.130068 0.000000 4 H 1.073270 2.126673 1.804533 0.000000 5 H 2.117751 1.075836 2.436751 3.056272 0.000000 6 C 2.411604 1.385181 3.378162 2.702609 2.117775 7 H 2.702564 2.126669 3.755543 2.551019 3.056257 8 H 3.378143 2.130091 4.252356 3.755545 2.436770 9 C 2.211197 2.833042 2.631777 2.533777 3.350964 10 C 2.833097 3.030471 3.611192 2.905495 3.714114 11 H 2.631937 3.611267 2.808928 2.693151 4.172582 12 H 2.534039 2.905686 2.693256 3.199424 3.065000 13 H 3.350947 3.714048 4.172465 3.064721 4.551913 14 C 3.271940 2.832955 4.144986 3.545993 3.350651 15 H 3.545748 2.905361 4.254333 4.092021 3.064399 16 H 4.145045 3.610955 5.096129 4.254756 4.171972 6 7 8 9 10 6 C 0.000000 7 H 1.073286 0.000000 8 H 1.075603 1.804494 0.000000 9 C 3.271728 3.545634 4.145001 0.000000 10 C 2.832758 2.905246 3.610956 1.385132 0.000000 11 H 4.144894 4.254341 5.096157 1.075604 2.130032 12 H 3.545952 4.092062 4.254874 1.073285 2.126627 13 H 3.350415 3.064206 4.171904 2.117759 1.075846 14 C 2.211035 2.534047 2.631650 2.411617 1.385169 15 H 2.533985 3.199742 2.693462 2.702525 2.126648 16 H 2.631442 2.693261 2.808250 3.378167 2.130115 11 12 13 14 15 11 H 0.000000 12 H 1.804500 0.000000 13 H 2.436729 3.056238 0.000000 14 C 3.378148 2.702585 2.117763 0.000000 15 H 3.755467 2.550932 3.056255 1.073278 0.000000 16 H 4.252349 3.755545 2.436773 1.075592 1.804585 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 1.077132 1.205688 -0.250221 2 6 0 1.486349 -0.000257 0.294587 3 1 0 1.388745 2.125940 0.211242 4 1 0 0.918949 1.275599 -1.309466 5 1 0 1.867843 -0.000491 1.300513 6 6 0 1.076513 -1.205916 -0.250526 7 1 0 0.918431 -1.275420 -1.309828 8 1 0 1.387997 -2.126415 0.210538 9 6 0 -1.076692 1.205966 0.250212 10 6 0 -1.486294 0.000151 -0.294607 11 1 0 -1.388241 2.126288 -0.211165 12 1 0 -0.918778 1.275788 1.309517 13 1 0 -1.867693 0.000035 -1.300579 14 6 0 -1.076992 -1.205652 0.250560 15 1 0 -0.918861 -1.275143 1.309849 16 1 0 -1.388488 -2.126061 -0.210651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5878937 3.5470350 2.2819306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4114398912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613076432 A.U. after 10 cycles Convg = 0.3811D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005353205 0.001483808 -0.000782008 2 6 0.013963271 0.000004300 -0.001456687 3 1 0.001994722 -0.000066256 -0.000521550 4 1 0.002880598 -0.000408436 -0.000306415 5 1 -0.000111827 0.000001402 0.000019343 6 6 0.005349857 -0.001483611 -0.000789727 7 1 0.002896582 0.000410634 -0.000315565 8 1 0.001999749 0.000067925 -0.000528669 9 6 -0.005306073 0.001476704 0.000756087 10 6 -0.013948271 -0.000007003 0.001470031 11 1 -0.002012572 -0.000065339 0.000530430 12 1 -0.002899929 -0.000409457 0.000315187 13 1 0.000109586 0.000001697 -0.000024831 14 6 -0.005402586 -0.001466818 0.000806166 15 1 -0.002885164 0.000396375 0.000312311 16 1 -0.001981146 0.000064074 0.000515899 ------------------------------------------------------------------- Cartesian Forces: Max 0.013963271 RMS 0.003449606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003170335 RMS 0.000777067 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.03D-03 DEPred=-1.30D-03 R= 1.57D+00 SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D-01 6.3797D-01 Trust test= 1.57D+00 RLast= 2.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.01424 0.01683 0.02400 0.02465 0.03152 Eigenvalues --- 0.03425 0.03507 0.03731 0.04119 0.04582 Eigenvalues --- 0.04693 0.05192 0.05849 0.05993 0.06018 Eigenvalues --- 0.06327 0.06370 0.06534 0.06837 0.07200 Eigenvalues --- 0.07728 0.07751 0.07959 0.08603 0.08820 Eigenvalues --- 0.11157 0.26907 0.26998 0.27573 0.27601 Eigenvalues --- 0.28419 0.28487 0.28532 0.29791 0.33224 Eigenvalues --- 0.34248 0.34253 0.34805 0.36499 0.36500 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.61812690D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.89095 -1.89095 Iteration 1 RMS(Cart)= 0.01415005 RMS(Int)= 0.00056816 Iteration 2 RMS(Cart)= 0.00026311 RMS(Int)= 0.00050285 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050285 Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00002789 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00003019 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00003466 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00003924 Iteration 5 RMS(Cart)= 0.00000280 RMS(Int)= 0.00004327 Iteration 6 RMS(Cart)= 0.00000218 RMS(Int)= 0.00004662 Iteration 7 RMS(Cart)= 0.00000170 RMS(Int)= 0.00004933 Iteration 8 RMS(Cart)= 0.00000133 RMS(Int)= 0.00005149 Iteration 9 RMS(Cart)= 0.00000104 RMS(Int)= 0.00005321 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00005456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61751 0.00049 -0.01485 0.00648 -0.00822 2.60929 R2 2.03259 0.00055 -0.00140 -0.00140 -0.00288 2.02971 R3 2.02819 0.00056 -0.00365 0.00237 -0.00128 2.02691 R4 4.17856 -0.00258 -0.00006 0.00000 0.00000 4.17856 R5 5.35378 -0.00316 -0.07394 0.00150 -0.07207 5.28171 R6 4.97364 -0.00217 -0.03109 -0.00491 -0.03604 4.93760 R7 4.78864 -0.00197 -0.03338 0.00051 -0.03272 4.75592 R8 2.03304 0.00002 -0.00006 0.00024 0.00018 2.03321 R9 2.61761 0.00049 -0.01491 0.00650 -0.00825 2.60936 R10 5.35367 -0.00316 -0.07384 0.00156 -0.07190 5.28177 R11 5.35351 -0.00317 -0.07407 0.00159 -0.07210 5.28141 R12 4.97334 -0.00216 -0.03087 -0.00485 -0.03575 4.93759 R13 4.78815 -0.00196 -0.03336 0.00082 -0.03239 4.75575 R14 2.02822 0.00055 -0.00316 0.00184 -0.00130 2.02691 R15 2.03260 0.00055 -0.00138 -0.00142 -0.00287 2.02972 R16 5.35314 -0.00316 -0.07364 0.00153 -0.07174 5.28139 R17 4.17825 -0.00259 -0.00006 0.00000 0.00000 4.17825 R18 4.78854 -0.00197 -0.03355 0.00082 -0.03258 4.75596 R19 4.97271 -0.00216 -0.03070 -0.00480 -0.03553 4.93718 R20 4.78866 -0.00198 -0.03344 0.00053 -0.03276 4.75590 R21 4.97310 -0.00217 -0.03086 -0.00487 -0.03575 4.93734 R22 2.61752 0.00049 -0.01470 0.00633 -0.00822 2.60930 R23 2.03260 0.00055 -0.00132 -0.00148 -0.00287 2.02973 R24 2.02821 0.00055 -0.00304 0.00171 -0.00133 2.02689 R25 2.03305 0.00002 -0.00004 0.00018 0.00013 2.03319 R26 2.61759 0.00049 -0.01472 0.00634 -0.00823 2.60936 R27 2.02820 0.00056 -0.00361 0.00231 -0.00130 2.02690 R28 2.03257 0.00056 -0.00139 -0.00138 -0.00284 2.02973 A1 2.08352 0.00060 0.01186 0.00109 0.01174 2.09526 A2 2.08110 -0.00036 0.01188 -0.00035 0.00946 2.09056 A3 1.47365 -0.00116 -0.03189 -0.00212 -0.03356 1.44009 A4 2.18393 -0.00030 -0.02817 -0.00100 -0.02884 2.15509 A5 1.58548 -0.00058 -0.03364 -0.00157 -0.03451 1.55097 A6 1.99368 0.00008 0.01344 0.00131 0.01366 2.00734 A7 2.25611 0.00042 -0.00977 -0.00112 -0.01112 2.24500 A8 1.53654 -0.00023 -0.01726 -0.00228 -0.01947 1.51707 A9 1.51121 -0.00021 -0.01831 -0.00233 -0.02042 1.49079 A10 1.44940 0.00000 -0.02232 -0.00083 -0.02261 1.42679 A11 1.42408 -0.00009 -0.01867 -0.00021 -0.01862 1.40545 A12 2.08241 0.00038 -0.01419 0.00023 -0.01395 2.06845 A13 0.79752 0.00079 0.00911 0.00143 0.01031 0.80784 A14 0.80758 0.00057 0.00975 0.00120 0.01050 0.81808 A15 0.71269 0.00054 0.00735 0.00074 0.00786 0.72056 A16 2.06317 -0.00047 0.00043 -0.00059 -0.00051 2.06267 A17 2.11251 0.00117 0.01797 0.00120 0.01703 2.12953 A18 1.66796 0.00116 0.03191 0.00209 0.03356 1.70153 A19 2.06313 -0.00047 0.00052 -0.00067 -0.00049 2.06265 A20 1.91298 -0.00026 -0.00310 -0.00200 -0.00516 1.90782 A21 1.91271 -0.00026 -0.00300 -0.00202 -0.00508 1.90763 A22 1.66770 0.00116 0.03203 0.00210 0.03368 1.70138 A23 0.87932 0.00104 0.01236 0.00236 0.01438 0.89369 A24 2.08099 -0.00036 0.01200 -0.00040 0.00951 2.09050 A25 2.08348 0.00060 0.01186 0.00117 0.01181 2.09529 A26 1.47387 -0.00116 -0.03199 -0.00213 -0.03368 1.44019 A27 1.58523 -0.00058 -0.03359 -0.00160 -0.03449 1.55074 A28 2.18407 -0.00030 -0.02834 -0.00098 -0.02900 2.15508 A29 1.99358 0.00008 0.01352 0.00129 0.01371 2.00730 A30 1.44946 0.00000 -0.02240 -0.00086 -0.02270 1.42676 A31 2.08289 0.00038 -0.01451 0.00032 -0.01418 2.06871 A32 1.42462 -0.00009 -0.01875 -0.00029 -0.01878 1.40584 A33 2.25625 0.00042 -0.00983 -0.00112 -0.01118 2.24508 A34 1.51146 -0.00021 -0.01834 -0.00237 -0.02049 1.49097 A35 1.53632 -0.00023 -0.01727 -0.00225 -0.01945 1.51687 A36 0.80766 0.00057 0.00963 0.00128 0.01046 0.81812 A37 0.79768 0.00079 0.00908 0.00140 0.01025 0.80793 A38 0.71282 0.00054 0.00709 0.00089 0.00775 0.72057 A39 0.79757 0.00079 0.00909 0.00141 0.01027 0.80784 A40 0.80763 0.00057 0.00951 0.00138 0.01044 0.81807 A41 1.47368 -0.00116 -0.03195 -0.00212 -0.03362 1.44006 A42 2.25630 0.00041 -0.00999 -0.00110 -0.01132 2.24499 A43 1.44963 0.00000 -0.02234 -0.00093 -0.02272 1.42691 A44 0.71277 0.00054 0.00717 0.00086 0.00781 0.72057 A45 2.18402 -0.00030 -0.02833 -0.00097 -0.02897 2.15506 A46 1.53668 -0.00024 -0.01739 -0.00230 -0.01961 1.51707 A47 1.42431 -0.00009 -0.01881 -0.00022 -0.01877 1.40554 A48 1.58551 -0.00058 -0.03378 -0.00152 -0.03460 1.55091 A49 1.51134 -0.00021 -0.01839 -0.00239 -0.02056 1.49077 A50 2.08273 0.00038 -0.01452 0.00036 -0.01416 2.06857 A51 2.08345 0.00060 0.01168 0.00131 0.01177 2.09522 A52 2.08100 -0.00036 0.01225 -0.00056 0.00960 2.09060 A53 1.99359 0.00008 0.01355 0.00128 0.01373 2.00732 A54 0.87933 0.00104 0.01233 0.00239 0.01437 0.89371 A55 1.91289 -0.00026 -0.00303 -0.00205 -0.00514 1.90775 A56 1.66784 0.00116 0.03183 0.00216 0.03355 1.70139 A57 1.66794 0.00116 0.03191 0.00215 0.03362 1.70155 A58 1.91265 -0.00026 -0.00303 -0.00200 -0.00509 1.90756 A59 2.06316 -0.00047 0.00060 -0.00075 -0.00049 2.06267 A60 2.11254 0.00117 0.01776 0.00136 0.01697 2.12951 A61 2.06312 -0.00047 0.00054 -0.00066 -0.00047 2.06265 A62 0.80762 0.00057 0.00964 0.00129 0.01048 0.81810 A63 0.79761 0.00079 0.00911 0.00143 0.01031 0.80791 A64 1.47373 -0.00116 -0.03186 -0.00213 -0.03355 1.44018 A65 1.44940 0.00000 -0.02220 -0.00092 -0.02256 1.42684 A66 2.25597 0.00042 -0.00970 -0.00107 -0.01100 2.24497 A67 0.71274 0.00054 0.00729 0.00078 0.00784 0.72058 A68 1.58509 -0.00057 -0.03362 -0.00148 -0.03441 1.55069 A69 2.08282 0.00038 -0.01435 0.00028 -0.01406 2.06876 A70 1.51121 -0.00021 -0.01816 -0.00237 -0.02031 1.49090 A71 2.18385 -0.00029 -0.02816 -0.00096 -0.02880 2.15505 A72 1.42463 -0.00009 -0.01884 -0.00019 -0.01877 1.40586 A73 1.53613 -0.00023 -0.01719 -0.00222 -0.01934 1.51679 A74 2.08099 -0.00036 0.01227 -0.00059 0.00961 2.09059 A75 2.08355 0.00060 0.01181 0.00114 0.01174 2.09529 A76 1.99377 0.00007 0.01308 0.00147 0.01346 2.00723 D1 0.29112 -0.00031 -0.04574 -0.00104 -0.04706 0.24405 D2 3.11147 0.00043 0.01704 -0.00135 0.01592 3.12738 D3 2.31149 -0.00005 -0.02883 -0.00232 -0.03141 2.28008 D4 2.88712 0.00035 0.02981 0.00348 0.03357 2.92068 D5 -0.57572 0.00109 0.09259 0.00316 0.09655 -0.47917 D6 -1.37570 0.00061 0.04672 0.00220 0.04922 -1.32648 D7 -2.02050 -0.00026 -0.01692 0.00133 -0.01562 -2.03612 D8 0.79985 0.00048 0.04586 0.00102 0.04736 0.84721 D9 -0.00013 0.00000 -0.00002 0.00005 0.00003 -0.00010 D10 -1.63514 -0.00028 -0.00676 0.00219 -0.00489 -1.64004 D11 1.18521 0.00046 0.05602 0.00187 0.05808 1.24329 D12 0.38523 -0.00002 0.01015 0.00091 0.01076 0.39599 D13 -1.21956 0.00027 -0.00593 0.00254 -0.00317 -1.22273 D14 1.60079 0.00101 0.05685 0.00222 0.05981 1.66060 D15 0.80081 0.00053 0.01098 0.00126 0.01249 0.81330 D16 -0.40076 0.00014 -0.01371 -0.00021 -0.01384 -0.41460 D17 -2.13953 0.00005 -0.01481 0.00030 -0.01429 -2.15381 D18 0.00026 0.00000 0.00003 -0.00010 -0.00007 0.00020 D19 -2.56226 0.00021 0.00416 0.00074 0.00469 -2.55757 D20 1.98216 0.00012 0.00306 0.00125 0.00424 1.98641 D21 -2.16123 0.00007 0.01790 0.00085 0.01846 -2.14277 D22 1.70091 0.00000 0.00813 0.00001 0.00830 1.70920 D23 -0.03786 -0.00009 0.00703 0.00052 0.00785 -0.03001 D24 2.10193 -0.00014 0.02188 0.00012 0.02207 2.12400 D25 -3.09832 -0.00015 0.00342 0.00047 0.00355 -3.09477 D26 1.44610 -0.00024 0.00232 0.00097 0.00311 1.44920 D27 -2.69730 -0.00029 0.01717 0.00057 0.01732 -2.67997 D28 -2.08544 -0.00007 0.00424 0.00017 0.00415 -2.08129 D29 2.45897 -0.00016 0.00314 0.00068 0.00371 2.46268 D30 -1.68442 -0.00020 0.01798 0.00028 0.01793 -1.66649 D31 0.57584 -0.00109 -0.09270 -0.00319 -0.09668 0.47915 D32 -3.11187 -0.00043 -0.01685 0.00134 -0.01574 -3.12760 D33 -0.79995 -0.00048 -0.04581 -0.00101 -0.04731 -0.84726 D34 -1.60104 -0.00101 -0.05666 -0.00231 -0.05971 -1.66075 D35 -1.18586 -0.00046 -0.05598 -0.00175 -0.05792 -1.24379 D36 -2.88699 -0.00035 -0.02994 -0.00349 -0.03371 -2.92070 D37 -0.29151 0.00031 0.04591 0.00103 0.04724 -0.24427 D38 2.02041 0.00026 0.01695 -0.00132 0.01567 2.03607 D39 1.21932 -0.00027 0.00610 -0.00261 0.00327 1.22259 D40 1.63450 0.00028 0.00678 -0.00205 0.00505 1.63955 D41 1.37569 -0.00061 -0.04683 -0.00220 -0.04935 1.32634 D42 -2.31201 0.00005 0.02902 0.00232 0.03160 -2.28042 D43 -0.00010 0.00000 0.00006 -0.00003 0.00003 -0.00007 D44 -0.80119 -0.00053 -0.01079 -0.00132 -0.01237 -0.81356 D45 -0.38601 0.00002 -0.01011 -0.00077 -0.01059 -0.39660 D46 1.44601 -0.00024 0.00231 0.00104 0.00315 1.44917 D47 2.45894 -0.00016 0.00301 0.00083 0.00373 2.46267 D48 -2.13956 0.00005 -0.01503 0.00048 -0.01432 -2.15389 D49 1.98210 0.00012 0.00327 0.00111 0.00431 1.98642 D50 -0.03805 -0.00009 0.00719 0.00050 0.00799 -0.03006 D51 -2.69740 -0.00029 0.01720 0.00062 0.01741 -2.67999 D52 -1.68447 -0.00020 0.01790 0.00041 0.01799 -1.66649 D53 0.00021 0.00000 -0.00013 0.00007 -0.00006 0.00014 D54 -2.16131 0.00007 0.01817 0.00070 0.01857 -2.14274 D55 2.10172 -0.00014 0.02209 0.00008 0.02225 2.12396 D56 -3.09839 -0.00015 0.00352 0.00045 0.00363 -3.09477 D57 -2.08546 -0.00007 0.00422 0.00024 0.00421 -2.08126 D58 -0.40079 0.00014 -0.01382 -0.00010 -0.01385 -0.41463 D59 -2.56230 0.00021 0.00448 0.00053 0.00479 -2.55752 D60 1.70073 0.00000 0.00840 -0.00009 0.00846 1.70919 D61 1.68431 0.00020 -0.01789 -0.00036 -0.01793 1.66639 D62 2.69719 0.00029 -0.01710 -0.00066 -0.01734 2.67985 D63 0.00026 0.00000 0.00003 -0.00010 -0.00007 0.00020 D64 -2.10127 0.00013 -0.02218 -0.00009 -0.02234 -2.12361 D65 2.16182 -0.00007 -0.01785 -0.00097 -0.01853 2.14328 D66 -2.45902 0.00016 -0.00312 -0.00070 -0.00372 -2.46275 D67 -1.44615 0.00024 -0.00233 -0.00100 -0.00314 -1.44929 D68 2.14011 -0.00005 0.01480 -0.00044 0.01413 2.15425 D69 0.03858 0.00008 -0.00741 -0.00042 -0.00814 0.03044 D70 -1.98152 -0.00012 -0.00308 -0.00131 -0.00433 -1.98585 D71 2.08482 0.00007 -0.00411 -0.00016 -0.00402 2.08081 D72 3.09769 0.00015 -0.00332 -0.00046 -0.00343 3.09427 D73 0.40077 -0.00014 0.01382 0.00010 0.01384 0.41462 D74 -1.70076 0.00000 -0.00839 0.00012 -0.00843 -1.70919 D75 2.56232 -0.00021 -0.00407 -0.00077 -0.00462 2.55770 D76 0.40073 -0.00014 0.01372 0.00020 0.01385 0.41458 D77 0.00021 0.00000 -0.00013 0.00007 -0.00006 0.00014 D78 2.14001 -0.00005 0.01481 -0.00042 0.01417 2.15418 D79 -1.70077 0.00000 -0.00826 0.00004 -0.00837 -1.70914 D80 -2.10130 0.00014 -0.02211 -0.00010 -0.02229 -2.12359 D81 0.03851 0.00009 -0.00716 -0.00058 -0.00805 0.03046 D82 2.56243 -0.00021 -0.00430 -0.00065 -0.00473 2.55770 D83 2.16190 -0.00007 -0.01814 -0.00079 -0.01864 2.14326 D84 -1.98148 -0.00012 -0.00320 -0.00127 -0.00440 -1.98588 D85 2.08484 0.00007 -0.00403 -0.00022 -0.00400 2.08083 D86 1.68431 0.00020 -0.01788 -0.00036 -0.01792 1.66639 D87 -2.45907 0.00016 -0.00293 -0.00084 -0.00368 -2.46275 D88 3.09777 0.00015 -0.00351 -0.00034 -0.00350 3.09427 D89 2.69724 0.00029 -0.01736 -0.00048 -0.01742 2.67982 D90 -1.44614 0.00024 -0.00241 -0.00096 -0.00318 -1.44932 D91 -0.00010 0.00000 0.00006 -0.00003 0.00003 -0.00007 D92 -2.02037 -0.00026 -0.01686 0.00124 -0.01565 -2.03603 D93 0.80000 0.00048 0.04587 0.00092 0.04726 0.84727 D94 0.38526 -0.00002 0.01034 0.00073 0.01078 0.39604 D95 -1.63501 -0.00028 -0.00658 0.00200 -0.00491 -1.63992 D96 1.18536 0.00046 0.05615 0.00168 0.05801 1.24337 D97 0.80090 0.00053 0.01083 0.00134 0.01243 0.81333 D98 -1.21938 0.00027 -0.00609 0.00262 -0.00325 -1.22263 D99 1.60100 0.00101 0.05664 0.00229 0.05966 1.66066 D100 2.31175 -0.00005 -0.02914 -0.00228 -0.03168 2.28007 D101 0.29147 -0.00032 -0.04606 -0.00101 -0.04736 0.24411 D102 3.11185 0.00042 0.01667 -0.00133 0.01555 3.12740 D103 -1.37598 0.00062 0.04691 0.00219 0.04942 -1.32656 D104 2.88693 0.00035 0.02999 0.00346 0.03374 2.92067 D105 -0.57588 0.00109 0.09272 0.00314 0.09666 -0.47922 D106 -0.00013 0.00000 -0.00002 0.00005 0.00003 -0.00010 D107 -0.80118 -0.00053 -0.01091 -0.00123 -0.01239 -0.81357 D108 -0.38604 0.00002 -0.01017 -0.00072 -0.01060 -0.39664 D109 1.37551 -0.00061 -0.04665 -0.00215 -0.04913 1.32638 D110 -2.31164 0.00004 0.02872 0.00234 0.03132 -2.28032 D111 -0.80003 -0.00048 -0.04591 -0.00091 -0.04730 -0.84733 D112 -1.60108 -0.00101 -0.05680 -0.00219 -0.05972 -1.66080 D113 -1.18594 -0.00046 -0.05606 -0.00168 -0.05793 -1.24387 D114 0.57561 -0.00109 -0.09255 -0.00311 -0.09646 0.47916 D115 -3.11154 -0.00044 -0.01717 0.00138 -0.01601 -3.12755 D116 2.02036 0.00026 0.01683 -0.00126 0.01561 2.03597 D117 1.21930 -0.00027 0.00594 -0.00254 0.00319 1.22249 D118 1.63444 0.00028 0.00668 -0.00202 0.00498 1.63943 D119 -2.88719 -0.00035 -0.02981 -0.00346 -0.03355 -2.92073 D120 -0.29116 0.00031 0.04557 0.00104 0.04690 -0.24425 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.085100 0.001800 NO RMS Displacement 0.014148 0.001200 NO Predicted change in Energy=-1.575799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974713 1.207400 0.267797 2 6 0 -1.349435 -0.000546 -0.286278 3 1 0 -1.273843 2.128262 -0.197153 4 1 0 -0.780303 1.273146 1.320573 5 1 0 -1.736566 -0.000824 -1.290148 6 6 0 -0.973730 -1.208099 0.268078 7 1 0 -0.779266 -1.273391 1.320875 8 1 0 -1.272277 -2.129324 -0.196538 9 6 0 1.170625 1.208148 -0.267858 10 6 0 1.546162 0.000487 0.286296 11 1 0 1.469121 2.129223 0.197097 12 1 0 0.976273 1.273758 -1.320644 13 1 0 1.933195 0.000514 1.290188 14 6 0 1.171323 -1.207339 -0.268049 15 1 0 0.976949 -1.272890 -1.320841 16 1 0 1.470434 -2.128351 0.196637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380778 0.000000 3 H 1.074078 2.132013 0.000000 4 H 1.072593 2.127950 1.810607 0.000000 5 H 2.113627 1.075930 2.437572 3.058317 0.000000 6 C 2.415500 1.380815 3.381984 2.702173 2.113647 7 H 2.702129 2.127949 3.757693 2.546537 3.058316 8 H 3.381993 2.132065 4.257586 3.757720 2.437634 9 C 2.211199 2.794993 2.612859 2.516637 3.310355 10 C 2.794958 2.951665 3.565610 2.846372 3.641632 11 H 2.612868 3.565645 2.771152 2.656120 4.126188 12 H 2.516723 2.846521 2.656206 3.172001 2.997496 13 H 3.310255 3.641553 4.126086 2.997263 4.486121 14 C 3.274686 2.794800 4.136435 3.533464 3.310013 15 H 3.533355 2.846269 4.230435 4.067838 2.997042 16 H 4.136549 3.565448 5.079850 4.230748 4.125742 6 7 8 9 10 6 C 0.000000 7 H 1.072596 0.000000 8 H 1.074082 1.810586 0.000000 9 C 3.274712 3.533297 4.136614 0.000000 10 C 2.794793 2.846180 3.565505 1.380782 0.000000 11 H 4.136457 4.230355 5.079905 1.074087 2.131997 12 H 3.533576 4.067863 4.230905 1.072584 2.127968 13 H 3.309935 2.996869 4.125726 2.113622 1.075916 14 C 2.211037 2.516713 2.612729 2.415487 1.380814 15 H 2.516746 3.172217 2.656418 2.702190 2.128000 16 H 2.612643 2.656316 2.770749 3.381991 2.132071 11 12 13 14 15 11 H 0.000000 12 H 1.810596 0.000000 13 H 2.437543 3.058316 0.000000 14 C 3.381966 2.702192 2.113637 0.000000 15 H 3.757758 2.546648 3.058339 1.072590 0.000000 16 H 4.257575 3.757749 2.437636 1.074087 1.810547 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 1.076019 1.207825 -0.253696 2 6 0 1.443919 0.000042 0.305284 3 1 0 1.368635 2.128817 0.215124 4 1 0 0.895439 1.273472 -1.308939 5 1 0 1.817820 -0.000060 1.314157 6 6 0 1.076027 -1.207675 -0.253934 7 1 0 0.895446 -1.273065 -1.309196 8 1 0 1.368817 -2.128769 0.214587 9 6 0 -1.076175 1.207705 0.253711 10 6 0 -1.443902 -0.000119 -0.305304 11 1 0 -1.368909 2.128650 -0.215150 12 1 0 -0.895706 1.273413 1.308959 13 1 0 -1.817704 -0.000268 -1.314197 14 6 0 -1.075889 -1.207782 0.253948 15 1 0 -0.895345 -1.273235 1.309206 16 1 0 -1.368488 -2.128925 -0.214608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648793 3.6367850 2.3193922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4531487466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614677516 A.U. after 10 cycles Convg = 0.2569D-08 -V/T = 2.0022 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 0.011336578 0.000166618 -0.002545794 2 6 -0.000483043 0.000008186 0.000322147 3 1 0.000307464 0.000125079 -0.000184807 4 1 -0.000016385 0.000003709 0.000162286 5 1 0.000418372 0.000000528 -0.000160487 6 6 0.011370248 -0.000168164 -0.002557027 7 1 -0.000013475 -0.000004579 0.000162648 8 1 0.000306340 -0.000119944 -0.000188282 9 6 -0.011324408 0.000165891 0.002562151 10 6 0.000474309 0.000007620 -0.000347082 11 1 -0.000312416 0.000121579 0.000181869 12 1 0.000010777 -0.000000265 -0.000168323 13 1 -0.000413375 0.000000078 0.000168959 14 6 -0.011371458 -0.000196960 0.002569422 15 1 0.000012956 0.000006291 -0.000166885 16 1 -0.000302483 -0.000115666 0.000189206 ------------------------------------------------------------------- Cartesian Forces: Max 0.011371458 RMS 0.003364731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002623383 RMS 0.000530816 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.60D-03 DEPred=-1.58D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 4.15D-01 DXNew= 8.4853D-01 1.2440D+00 Trust test= 1.02D+00 RLast= 4.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.01449 0.01677 0.02429 0.02527 0.03159 Eigenvalues --- 0.03375 0.03563 0.03785 0.04150 0.04675 Eigenvalues --- 0.04831 0.05266 0.05732 0.05862 0.05893 Eigenvalues --- 0.06193 0.06303 0.06419 0.06771 0.07214 Eigenvalues --- 0.07827 0.07834 0.08126 0.08517 0.08905 Eigenvalues --- 0.10973 0.26944 0.27059 0.27667 0.27698 Eigenvalues --- 0.28442 0.28458 0.28616 0.29896 0.32997 Eigenvalues --- 0.34278 0.34293 0.35013 0.36499 0.36500 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.47520222D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11754 -0.31004 0.19250 Iteration 1 RMS(Cart)= 0.00068163 RMS(Int)= 0.00004342 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004341 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60929 0.00077 0.00055 -0.00009 0.00044 2.60973 R2 2.02971 0.00076 -0.00020 0.00041 0.00022 2.02993 R3 2.02691 0.00040 0.00022 0.00002 0.00024 2.02715 R4 4.17856 -0.00261 0.00001 0.00000 0.00003 4.17859 R5 5.28171 -0.00159 -0.00094 -0.00010 -0.00106 5.28064 R6 4.93760 -0.00156 -0.00107 -0.00181 -0.00286 4.93474 R7 4.75592 -0.00137 -0.00045 0.00107 0.00063 4.75654 R8 2.03321 0.00000 0.00003 -0.00003 0.00000 2.03321 R9 2.60936 0.00078 0.00055 -0.00007 0.00046 2.60982 R10 5.28177 -0.00159 -0.00093 -0.00011 -0.00106 5.28071 R11 5.28141 -0.00159 -0.00093 -0.00007 -0.00103 5.28038 R12 4.93759 -0.00156 -0.00106 -0.00179 -0.00283 4.93476 R13 4.75575 -0.00137 -0.00041 0.00105 0.00064 4.75640 R14 2.02691 0.00041 0.00017 0.00008 0.00025 2.02716 R15 2.02972 0.00076 -0.00020 0.00041 0.00021 2.02993 R16 5.28139 -0.00159 -0.00094 -0.00009 -0.00104 5.28035 R17 4.17825 -0.00262 0.00001 0.00000 0.00003 4.17829 R18 4.75596 -0.00137 -0.00041 0.00105 0.00064 4.75660 R19 4.93718 -0.00156 -0.00105 -0.00176 -0.00280 4.93438 R20 4.75590 -0.00137 -0.00045 0.00107 0.00062 4.75652 R21 4.93734 -0.00156 -0.00106 -0.00180 -0.00284 4.93450 R22 2.60930 0.00077 0.00053 -0.00007 0.00044 2.60974 R23 2.02973 0.00076 -0.00020 0.00041 0.00020 2.02993 R24 2.02689 0.00041 0.00015 0.00011 0.00026 2.02715 R25 2.03319 0.00001 0.00002 0.00001 0.00003 2.03321 R26 2.60936 0.00078 0.00053 -0.00006 0.00046 2.60982 R27 2.02690 0.00041 0.00021 0.00004 0.00025 2.02716 R28 2.02973 0.00076 -0.00019 0.00040 0.00020 2.02993 A1 2.09526 -0.00018 0.00017 -0.00005 0.00022 2.09548 A2 2.09056 -0.00010 -0.00010 -0.00010 -0.00002 2.09054 A3 1.44009 -0.00008 -0.00070 -0.00011 -0.00085 1.43923 A4 2.15509 0.00039 -0.00052 0.00030 -0.00025 2.15484 A5 1.55097 0.00000 -0.00063 0.00012 -0.00058 1.55040 A6 2.00734 -0.00007 0.00024 0.00044 0.00077 2.00812 A7 2.24500 0.00057 -0.00031 -0.00121 -0.00151 2.24349 A8 1.51707 0.00012 -0.00053 -0.00092 -0.00146 1.51561 A9 1.49079 0.00009 -0.00054 -0.00130 -0.00186 1.48893 A10 1.42679 0.00027 -0.00038 0.00064 0.00021 1.42700 A11 1.40545 0.00025 -0.00029 0.00013 -0.00018 1.40527 A12 2.06845 0.00067 -0.00020 0.00047 0.00027 2.06873 A13 0.80784 0.00050 0.00028 0.00018 0.00048 0.80832 A14 0.81808 0.00046 0.00024 -0.00008 0.00020 0.81828 A15 0.72056 0.00043 0.00018 0.00029 0.00048 0.72104 A16 2.06267 0.00001 -0.00010 -0.00036 -0.00043 2.06224 A17 2.12953 -0.00010 0.00017 0.00024 0.00061 2.13014 A18 1.70153 0.00008 0.00070 0.00012 0.00085 1.70238 A19 2.06265 0.00001 -0.00011 -0.00035 -0.00043 2.06222 A20 1.90782 0.00002 -0.00029 -0.00173 -0.00201 1.90581 A21 1.90763 0.00002 -0.00029 -0.00171 -0.00200 1.90564 A22 1.70138 0.00008 0.00070 0.00012 0.00086 1.70224 A23 0.89369 0.00055 0.00043 0.00006 0.00052 0.89422 A24 2.09050 -0.00010 -0.00010 -0.00009 -0.00002 2.09048 A25 2.09529 -0.00018 0.00018 -0.00008 0.00021 2.09549 A26 1.44019 -0.00008 -0.00070 -0.00012 -0.00086 1.43933 A27 1.55074 0.00000 -0.00063 0.00013 -0.00056 1.55018 A28 2.15508 0.00039 -0.00052 0.00031 -0.00025 2.15483 A29 2.00730 -0.00007 0.00024 0.00046 0.00079 2.00808 A30 1.42676 0.00027 -0.00039 0.00066 0.00021 1.42697 A31 2.06871 0.00067 -0.00019 0.00045 0.00025 2.06896 A32 1.40584 0.00025 -0.00030 0.00011 -0.00021 1.40562 A33 2.24508 0.00057 -0.00031 -0.00121 -0.00151 2.24356 A34 1.49097 0.00009 -0.00054 -0.00131 -0.00187 1.48910 A35 1.51687 0.00012 -0.00053 -0.00090 -0.00143 1.51544 A36 0.81812 0.00046 0.00025 -0.00009 0.00019 0.81831 A37 0.80793 0.00051 0.00028 0.00017 0.00047 0.80840 A38 0.72057 0.00043 0.00019 0.00029 0.00049 0.72106 A39 0.80784 0.00050 0.00028 0.00018 0.00047 0.80831 A40 0.81807 0.00046 0.00026 -0.00009 0.00020 0.81827 A41 1.44006 -0.00008 -0.00070 -0.00011 -0.00085 1.43921 A42 2.24499 0.00057 -0.00031 -0.00122 -0.00152 2.24347 A43 1.42691 0.00027 -0.00040 0.00063 0.00018 1.42709 A44 0.72057 0.00043 0.00019 0.00027 0.00048 0.72105 A45 2.15506 0.00039 -0.00052 0.00030 -0.00025 2.15481 A46 1.51707 0.00012 -0.00054 -0.00093 -0.00147 1.51560 A47 1.40554 0.00025 -0.00029 0.00012 -0.00019 1.40535 A48 1.55091 0.00000 -0.00063 0.00013 -0.00056 1.55035 A49 1.49077 0.00009 -0.00055 -0.00130 -0.00186 1.48891 A50 2.06857 0.00066 -0.00019 0.00044 0.00025 2.06882 A51 2.09522 -0.00017 0.00019 -0.00005 0.00025 2.09546 A52 2.09060 -0.00010 -0.00012 -0.00011 -0.00005 2.09055 A53 2.00732 -0.00007 0.00023 0.00046 0.00078 2.00811 A54 0.89371 0.00055 0.00043 0.00005 0.00052 0.89422 A55 1.90775 0.00002 -0.00030 -0.00171 -0.00201 1.90574 A56 1.70139 0.00008 0.00070 0.00012 0.00086 1.70225 A57 1.70155 0.00008 0.00070 0.00011 0.00085 1.70241 A58 1.90756 0.00002 -0.00029 -0.00171 -0.00199 1.90557 A59 2.06267 0.00001 -0.00012 -0.00035 -0.00044 2.06224 A60 2.12951 -0.00009 0.00019 0.00025 0.00063 2.13014 A61 2.06265 0.00001 -0.00011 -0.00036 -0.00044 2.06221 A62 0.81810 0.00046 0.00025 -0.00008 0.00021 0.81831 A63 0.80791 0.00051 0.00028 0.00017 0.00047 0.80839 A64 1.44018 -0.00008 -0.00070 -0.00013 -0.00087 1.43932 A65 1.42684 0.00027 -0.00039 0.00063 0.00019 1.42703 A66 2.24497 0.00057 -0.00030 -0.00119 -0.00148 2.24349 A67 0.72058 0.00043 0.00018 0.00029 0.00048 0.72106 A68 1.55069 0.00000 -0.00062 0.00014 -0.00054 1.55015 A69 2.06876 0.00067 -0.00019 0.00046 0.00026 2.06902 A70 1.49090 0.00009 -0.00054 -0.00130 -0.00186 1.48904 A71 2.15505 0.00039 -0.00052 0.00030 -0.00025 2.15480 A72 1.40586 0.00025 -0.00029 0.00012 -0.00019 1.40567 A73 1.51679 0.00012 -0.00052 -0.00087 -0.00140 1.51539 A74 2.09059 -0.00011 -0.00012 -0.00014 -0.00009 2.09051 A75 2.09529 -0.00018 0.00018 -0.00007 0.00021 2.09550 A76 2.00723 -0.00007 0.00025 0.00050 0.00084 2.00807 D1 0.24405 0.00050 -0.00088 0.00061 -0.00025 0.24380 D2 3.12738 0.00013 0.00014 -0.00152 -0.00141 3.12598 D3 2.28008 0.00057 -0.00076 -0.00153 -0.00227 2.27781 D4 2.92068 -0.00038 0.00091 0.00142 0.00232 2.92300 D5 -0.47917 -0.00074 0.00192 -0.00070 0.00116 -0.47801 D6 -1.32648 -0.00030 0.00103 -0.00071 0.00029 -1.32618 D7 -2.03612 -0.00008 -0.00011 0.00215 0.00204 -2.03409 D8 0.84721 -0.00044 0.00090 0.00002 0.00088 0.84809 D9 -0.00010 0.00000 0.00001 0.00001 0.00001 -0.00008 D10 -1.64004 0.00016 0.00011 0.00174 0.00188 -1.63815 D11 1.24329 -0.00021 0.00112 -0.00038 0.00073 1.24402 D12 0.39599 0.00023 0.00023 -0.00040 -0.00014 0.39585 D13 -1.22273 0.00039 0.00023 0.00204 0.00225 -1.22048 D14 1.66060 0.00002 0.00124 -0.00008 0.00110 1.66170 D15 0.81330 0.00046 0.00035 -0.00010 0.00023 0.81352 D16 -0.41460 0.00007 -0.00023 0.00008 -0.00016 -0.41476 D17 -2.15381 -0.00005 -0.00017 0.00100 0.00081 -2.15301 D18 0.00020 0.00000 -0.00001 -0.00002 -0.00003 0.00017 D19 -2.55757 0.00017 0.00013 0.00068 0.00083 -2.55674 D20 1.98641 0.00004 0.00019 0.00160 0.00179 1.98820 D21 -2.14277 0.00010 0.00035 0.00058 0.00095 -2.14182 D22 1.70920 -0.00008 0.00015 -0.00015 -0.00001 1.70919 D23 -0.03001 -0.00021 0.00021 0.00076 0.00095 -0.02906 D24 2.12400 -0.00016 0.00037 -0.00025 0.00011 2.12411 D25 -3.09477 -0.00002 0.00007 -0.00059 -0.00049 -3.09526 D26 1.44920 -0.00015 0.00013 0.00033 0.00048 1.44968 D27 -2.67997 -0.00009 0.00029 -0.00069 -0.00036 -2.68033 D28 -2.08129 0.00011 0.00006 -0.00020 -0.00012 -2.08141 D29 2.46268 -0.00002 0.00012 0.00071 0.00084 2.46352 D30 -1.66649 0.00003 0.00028 -0.00030 0.00000 -1.66649 D31 0.47915 0.00074 -0.00193 0.00071 -0.00116 0.47800 D32 -3.12760 -0.00014 -0.00013 0.00153 0.00143 -3.12618 D33 -0.84726 0.00044 -0.00090 -0.00002 -0.00088 -0.84814 D34 -1.66075 -0.00002 -0.00125 0.00011 -0.00108 -1.66183 D35 -1.24379 0.00021 -0.00111 0.00042 -0.00068 -1.24446 D36 -2.92070 0.00038 -0.00091 -0.00142 -0.00231 -2.92301 D37 -0.24427 -0.00050 0.00088 -0.00059 0.00027 -0.24400 D38 2.03607 0.00007 0.00012 -0.00215 -0.00203 2.03404 D39 1.22259 -0.00039 -0.00024 -0.00202 -0.00224 1.22035 D40 1.63955 -0.00016 -0.00010 -0.00171 -0.00183 1.63771 D41 1.32634 0.00030 -0.00103 0.00074 -0.00027 1.32607 D42 -2.28042 -0.00057 0.00076 0.00156 0.00231 -2.27811 D43 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00007 D44 -0.81356 -0.00046 -0.00036 0.00013 -0.00020 -0.81375 D45 -0.39660 -0.00023 -0.00022 0.00045 0.00021 -0.39639 D46 1.44917 -0.00015 0.00014 0.00032 0.00048 1.44965 D47 2.46267 -0.00002 0.00013 0.00069 0.00083 2.46350 D48 -2.15389 -0.00005 -0.00015 0.00099 0.00082 -2.15306 D49 1.98642 0.00004 0.00017 0.00159 0.00177 1.98818 D50 -0.03006 -0.00021 0.00021 0.00076 0.00094 -0.02912 D51 -2.67999 -0.00009 0.00029 -0.00068 -0.00035 -2.68034 D52 -1.66649 0.00003 0.00029 -0.00032 0.00000 -1.66648 D53 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00014 D54 -2.14274 0.00010 0.00033 0.00058 0.00094 -2.14180 D55 2.12396 -0.00016 0.00037 -0.00025 0.00011 2.12408 D56 -3.09477 -0.00002 0.00007 -0.00058 -0.00049 -3.09525 D57 -2.08126 0.00011 0.00007 -0.00022 -0.00013 -2.08139 D58 -0.41463 0.00008 -0.00022 0.00009 -0.00014 -0.41478 D59 -2.55752 0.00017 0.00011 0.00068 0.00080 -2.55671 D60 1.70919 -0.00008 0.00014 -0.00015 -0.00002 1.70917 D61 1.66639 -0.00003 -0.00029 0.00031 0.00000 1.66639 D62 2.67985 0.00009 -0.00030 0.00070 0.00036 2.68021 D63 0.00020 0.00000 -0.00001 -0.00002 -0.00003 0.00017 D64 -2.12361 0.00016 -0.00037 0.00025 -0.00011 -2.12372 D65 2.14328 -0.00010 -0.00036 -0.00065 -0.00103 2.14225 D66 -2.46275 0.00002 -0.00012 -0.00069 -0.00082 -2.46357 D67 -1.44929 0.00015 -0.00013 -0.00031 -0.00046 -1.44975 D68 2.15425 0.00005 0.00015 -0.00103 -0.00086 2.15339 D69 0.03044 0.00021 -0.00020 -0.00076 -0.00094 0.02951 D70 -1.98585 -0.00005 -0.00020 -0.00166 -0.00185 -1.98771 D71 2.08081 -0.00011 -0.00005 0.00025 0.00017 2.08098 D72 3.09427 0.00002 -0.00007 0.00063 0.00053 3.09480 D73 0.41462 -0.00008 0.00022 -0.00009 0.00014 0.41476 D74 -1.70919 0.00008 -0.00014 0.00018 0.00006 -1.70913 D75 2.55770 -0.00018 -0.00013 -0.00072 -0.00086 2.55684 D76 0.41458 -0.00007 0.00023 -0.00008 0.00015 0.41474 D77 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00014 D78 2.15418 0.00005 0.00016 -0.00101 -0.00084 2.15335 D79 -1.70914 0.00008 -0.00014 0.00014 0.00001 -1.70914 D80 -2.12359 0.00015 -0.00037 0.00021 -0.00015 -2.12374 D81 0.03046 0.00021 -0.00022 -0.00079 -0.00098 0.02947 D82 2.55770 -0.00018 -0.00012 -0.00072 -0.00086 2.55685 D83 2.14326 -0.00010 -0.00034 -0.00065 -0.00102 2.14224 D84 -1.98588 -0.00005 -0.00019 -0.00165 -0.00185 -1.98773 D85 2.08083 -0.00011 -0.00006 0.00024 0.00015 2.08099 D86 1.66639 -0.00003 -0.00029 0.00031 0.00000 1.66639 D87 -2.46275 0.00002 -0.00013 -0.00069 -0.00084 -2.46359 D88 3.09427 0.00002 -0.00005 0.00062 0.00054 3.09480 D89 2.67982 0.00009 -0.00028 0.00069 0.00038 2.68020 D90 -1.44932 0.00015 -0.00013 -0.00031 -0.00046 -1.44977 D91 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00007 D92 -2.03603 -0.00008 -0.00012 0.00214 0.00202 -2.03400 D93 0.84727 -0.00044 0.00089 0.00002 0.00087 0.84814 D94 0.39604 0.00023 0.00021 -0.00040 -0.00017 0.39587 D95 -1.63992 0.00015 0.00009 0.00173 0.00185 -1.63807 D96 1.24337 -0.00021 0.00110 -0.00039 0.00070 1.24407 D97 0.81333 0.00046 0.00036 -0.00012 0.00022 0.81354 D98 -1.22263 0.00038 0.00024 0.00202 0.00224 -1.22040 D99 1.66066 0.00002 0.00125 -0.00010 0.00108 1.66174 D100 2.28007 0.00057 -0.00076 -0.00155 -0.00229 2.27778 D101 0.24411 0.00050 -0.00088 0.00059 -0.00027 0.24384 D102 3.12740 0.00013 0.00013 -0.00153 -0.00142 3.12598 D103 -1.32656 -0.00030 0.00103 -0.00070 0.00031 -1.32625 D104 2.92067 -0.00038 0.00091 0.00144 0.00233 2.92300 D105 -0.47922 -0.00074 0.00192 -0.00068 0.00117 -0.47805 D106 -0.00010 0.00000 0.00001 0.00001 0.00001 -0.00008 D107 -0.81357 -0.00046 -0.00035 0.00013 -0.00020 -0.81377 D108 -0.39664 -0.00023 -0.00021 0.00046 0.00023 -0.39641 D109 1.32638 0.00030 -0.00102 0.00072 -0.00028 1.32611 D110 -2.28032 -0.00057 0.00076 0.00154 0.00229 -2.27803 D111 -0.84733 0.00044 -0.00089 -0.00002 -0.00086 -0.84819 D112 -1.66080 -0.00002 -0.00124 0.00010 -0.00108 -1.66188 D113 -1.24387 0.00021 -0.00110 0.00043 -0.00065 -1.24452 D114 0.47916 0.00074 -0.00192 0.00070 -0.00115 0.47800 D115 -3.12755 -0.00014 -0.00013 0.00152 0.00141 -3.12614 D116 2.03597 0.00008 0.00012 -0.00213 -0.00202 2.03395 D117 1.22249 -0.00039 -0.00023 -0.00202 -0.00223 1.22027 D118 1.63943 -0.00015 -0.00009 -0.00168 -0.00181 1.63762 D119 -2.92073 0.00038 -0.00091 -0.00142 -0.00231 -2.92304 D120 -0.24425 -0.00050 0.00087 -0.00060 0.00026 -0.24400 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004480 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-4.008431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974556 1.207810 0.268452 2 6 0 -1.348782 -0.000536 -0.285665 3 1 0 -1.272365 2.128719 -0.197517 4 1 0 -0.779782 1.273589 1.321289 5 1 0 -1.734195 -0.000802 -1.290196 6 6 0 -0.973582 -1.208512 0.268716 7 1 0 -0.778759 -1.273862 1.321576 8 1 0 -1.270810 -2.129762 -0.196953 9 6 0 1.170473 1.208554 -0.268507 10 6 0 1.545508 0.000486 0.285675 11 1 0 1.467632 2.129680 0.197451 12 1 0 0.975738 1.274174 -1.321363 13 1 0 1.930841 0.000522 1.290237 14 6 0 1.171171 -1.207769 -0.268677 15 1 0 0.976441 -1.273319 -1.321541 16 1 0 1.468980 -2.128799 0.197055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381011 0.000000 3 H 1.074193 2.132449 0.000000 4 H 1.072721 2.128252 1.811258 0.000000 5 H 2.113570 1.075930 2.437641 3.058566 0.000000 6 C 2.416322 1.381057 3.382862 2.703016 2.113599 7 H 2.702980 2.128264 3.758836 2.547451 3.058577 8 H 3.382862 2.132499 4.258482 3.758852 2.437699 9 C 2.211216 2.794430 2.611360 2.516978 3.308094 10 C 2.794397 2.950144 3.564164 2.846097 3.638657 11 H 2.611353 3.564184 2.768318 2.654576 4.123559 12 H 2.517054 2.846217 2.654665 3.172611 2.995041 13 H 3.308009 3.638598 4.123490 2.994853 4.482312 14 C 3.275313 2.794256 4.136192 3.534310 3.307782 15 H 3.534185 2.845993 4.230180 4.068858 2.994633 16 H 4.136294 3.564030 5.079087 4.230494 4.123181 6 7 8 9 10 6 C 0.000000 7 H 1.072726 0.000000 8 H 1.074194 1.811245 0.000000 9 C 3.275331 3.534156 4.136344 0.000000 10 C 2.794241 2.845922 3.564062 1.381013 0.000000 11 H 4.136197 4.230132 5.079120 1.074194 2.132443 12 H 3.534392 4.068891 4.230609 1.072722 2.128260 13 H 3.307710 2.994489 4.123156 2.113572 1.075931 14 C 2.211054 2.517042 2.611224 2.416323 1.381055 15 H 2.517083 3.172820 2.654869 2.703002 2.128276 16 H 2.611164 2.654768 2.767976 3.382866 2.132502 11 12 13 14 15 11 H 0.000000 12 H 1.811256 0.000000 13 H 2.437633 3.058573 0.000000 14 C 3.382858 2.703032 2.113593 0.000000 15 H 3.758857 2.547493 3.058584 1.072725 0.000000 16 H 4.258479 3.758871 2.437698 1.074194 1.811236 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 1.076052 1.208211 -0.253707 2 6 0 1.443090 0.000020 0.305533 3 1 0 1.367072 2.129244 0.216289 4 1 0 0.895745 1.273894 -1.309124 5 1 0 1.814657 -0.000077 1.315268 6 6 0 1.076013 -1.208111 -0.253923 7 1 0 0.895708 -1.273557 -1.309360 8 1 0 1.367166 -2.129237 0.215812 9 6 0 -1.076157 1.208138 0.253712 10 6 0 -1.443072 -0.000085 -0.305543 11 1 0 -1.367236 2.129140 -0.216311 12 1 0 -0.895940 1.273854 1.309144 13 1 0 -1.814558 -0.000218 -1.315308 14 6 0 -1.075926 -1.208185 0.253933 15 1 0 -0.895663 -1.273638 1.309376 16 1 0 -1.366949 -2.129339 -0.215826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618444 3.6389312 2.3197641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4458579489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614685176 A.U. after 8 cycles Convg = 0.4747D-08 -V/T = 2.0022 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 0.011410365 -0.000122743 -0.002688904 2 6 -0.000511458 0.000004032 0.000427135 3 1 0.000238888 0.000023479 -0.000077296 4 1 -0.000087001 0.000045259 0.000068270 5 1 0.000343603 0.000000078 -0.000144081 6 6 0.011448376 0.000126688 -0.002701890 7 1 -0.000086116 -0.000046226 0.000066549 8 1 0.000236603 -0.000020597 -0.000079886 9 6 -0.011405566 -0.000131814 0.002689953 10 6 0.000510787 0.000004966 -0.000429863 11 1 -0.000240091 0.000023222 0.000077181 12 1 0.000083440 0.000043743 -0.000066775 13 1 -0.000342572 0.000000310 0.000143130 14 6 -0.011450860 0.000113101 0.002703697 15 1 0.000085070 -0.000043484 -0.000067337 16 1 -0.000233467 -0.000020014 0.000080115 ------------------------------------------------------------------- Cartesian Forces: Max 0.011450860 RMS 0.003394487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002582641 RMS 0.000520298 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.66D-06 DEPred=-4.01D-06 R= 1.91D+00 SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.4270D+00 4.7387D-02 Trust test= 1.91D+00 RLast= 1.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01113 0.01450 0.01950 0.02431 0.02530 Eigenvalues --- 0.03377 0.03382 0.03565 0.04153 0.04682 Eigenvalues --- 0.04838 0.04971 0.05732 0.05810 0.05859 Eigenvalues --- 0.05890 0.06188 0.06302 0.06766 0.07211 Eigenvalues --- 0.07736 0.07837 0.08131 0.08511 0.08909 Eigenvalues --- 0.11000 0.26942 0.27057 0.27674 0.27991 Eigenvalues --- 0.28451 0.28462 0.28627 0.30365 0.32995 Eigenvalues --- 0.34281 0.34298 0.36495 0.36499 0.40631 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.96697287D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.69587 -2.95361 0.67573 -0.41798 Iteration 1 RMS(Cart)= 0.00160270 RMS(Int)= 0.00009462 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00009449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009449 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60973 0.00054 0.00002 -0.00018 -0.00012 2.60962 R2 2.02993 0.00065 0.00102 -0.00107 -0.00005 2.02988 R3 2.02715 0.00034 0.00017 0.00003 0.00021 2.02736 R4 4.17859 -0.00257 0.00007 0.00000 0.00001 4.17860 R5 5.28064 -0.00165 -0.00063 -0.00043 -0.00102 5.27963 R6 4.93474 -0.00152 -0.00530 -0.00216 -0.00751 4.92723 R7 4.75654 -0.00138 0.00274 0.00113 0.00387 4.76042 R8 2.03321 0.00001 -0.00006 0.00018 0.00011 2.03333 R9 2.60982 0.00054 0.00006 -0.00019 -0.00009 2.60973 R10 5.28071 -0.00165 -0.00065 -0.00043 -0.00104 5.27967 R11 5.28038 -0.00165 -0.00056 -0.00042 -0.00094 5.27944 R12 4.93476 -0.00152 -0.00525 -0.00217 -0.00746 4.92729 R13 4.75640 -0.00138 0.00271 0.00125 0.00397 4.76036 R14 2.02716 0.00034 0.00030 -0.00010 0.00021 2.02737 R15 2.02993 0.00065 0.00101 -0.00107 -0.00005 2.02988 R16 5.28035 -0.00165 -0.00060 -0.00039 -0.00095 5.27940 R17 4.17829 -0.00258 0.00007 0.00000 0.00001 4.17829 R18 4.75660 -0.00138 0.00269 0.00120 0.00390 4.76049 R19 4.93438 -0.00153 -0.00516 -0.00211 -0.00733 4.92705 R20 4.75652 -0.00138 0.00273 0.00117 0.00390 4.76042 R21 4.93450 -0.00153 -0.00527 -0.00212 -0.00745 4.92705 R22 2.60974 0.00054 0.00005 -0.00022 -0.00013 2.60961 R23 2.02993 0.00065 0.00099 -0.00106 -0.00006 2.02988 R24 2.02715 0.00034 0.00037 -0.00017 0.00022 2.02737 R25 2.03321 0.00001 0.00003 0.00009 0.00013 2.03334 R26 2.60982 0.00054 0.00010 -0.00022 -0.00008 2.60973 R27 2.02716 0.00034 0.00022 -0.00002 0.00022 2.02737 R28 2.02993 0.00065 0.00097 -0.00104 -0.00006 2.02987 A1 2.09548 -0.00021 0.00018 -0.00006 -0.00011 2.09537 A2 2.09054 -0.00006 0.00013 0.00062 0.00038 2.09092 A3 1.43923 -0.00001 -0.00069 0.00007 -0.00054 1.43870 A4 2.15484 0.00039 0.00053 -0.00012 0.00047 2.15532 A5 1.55040 0.00002 -0.00009 0.00002 0.00005 1.55045 A6 2.00812 -0.00010 0.00154 -0.00038 0.00097 2.00908 A7 2.24349 0.00055 -0.00336 -0.00091 -0.00430 2.23919 A8 1.51561 0.00016 -0.00273 -0.00080 -0.00351 1.51210 A9 1.48893 0.00012 -0.00378 -0.00099 -0.00473 1.48420 A10 1.42700 0.00028 0.00145 0.00072 0.00229 1.42929 A11 1.40527 0.00025 0.00019 0.00043 0.00067 1.40594 A12 2.06873 0.00064 0.00119 0.00047 0.00168 2.07040 A13 0.80832 0.00044 0.00065 -0.00005 0.00056 0.80888 A14 0.81828 0.00042 -0.00001 0.00006 -0.00003 0.81824 A15 0.72104 0.00039 0.00090 -0.00021 0.00066 0.72170 A16 2.06224 0.00003 -0.00093 0.00004 -0.00097 2.06127 A17 2.13014 -0.00015 0.00123 -0.00040 0.00041 2.13055 A18 1.70238 0.00001 0.00070 -0.00008 0.00054 1.70292 A19 2.06222 0.00003 -0.00091 0.00001 -0.00098 2.06124 A20 1.90581 0.00004 -0.00478 -0.00148 -0.00628 1.89953 A21 1.90564 0.00004 -0.00474 -0.00148 -0.00623 1.89941 A22 1.70224 0.00001 0.00071 -0.00006 0.00056 1.70280 A23 0.89422 0.00046 0.00043 -0.00011 0.00025 0.89447 A24 2.09048 -0.00006 0.00015 0.00060 0.00038 2.09086 A25 2.09549 -0.00021 0.00013 -0.00004 -0.00014 2.09535 A26 1.43933 -0.00001 -0.00071 0.00006 -0.00056 1.43876 A27 1.55018 0.00002 -0.00004 0.00005 0.00013 1.55031 A28 2.15483 0.00039 0.00054 -0.00012 0.00049 2.15532 A29 2.00808 -0.00010 0.00158 -0.00039 0.00099 2.00907 A30 1.42697 0.00028 0.00148 0.00073 0.00233 1.42930 A31 2.06896 0.00064 0.00113 0.00048 0.00163 2.07060 A32 1.40562 0.00025 0.00012 0.00041 0.00058 1.40620 A33 2.24356 0.00056 -0.00337 -0.00089 -0.00429 2.23927 A34 1.48910 0.00012 -0.00380 -0.00100 -0.00477 1.48434 A35 1.51544 0.00016 -0.00266 -0.00077 -0.00340 1.51204 A36 0.81831 0.00042 -0.00006 0.00009 -0.00004 0.81827 A37 0.80840 0.00044 0.00063 -0.00006 0.00053 0.80893 A38 0.72106 0.00039 0.00089 -0.00019 0.00066 0.72172 A39 0.80831 0.00044 0.00064 -0.00005 0.00055 0.80887 A40 0.81827 0.00042 -0.00004 0.00009 -0.00002 0.81825 A41 1.43921 -0.00001 -0.00069 0.00008 -0.00053 1.43868 A42 2.24347 0.00055 -0.00338 -0.00090 -0.00432 2.23915 A43 1.42709 0.00028 0.00140 0.00070 0.00222 1.42930 A44 0.72105 0.00039 0.00086 -0.00018 0.00065 0.72170 A45 2.15481 0.00039 0.00053 -0.00011 0.00049 2.15529 A46 1.51560 0.00016 -0.00275 -0.00080 -0.00353 1.51207 A47 1.40535 0.00025 0.00016 0.00041 0.00063 1.40598 A48 1.55035 0.00002 -0.00005 0.00002 0.00009 1.55044 A49 1.48891 0.00012 -0.00379 -0.00101 -0.00475 1.48416 A50 2.06882 0.00064 0.00111 0.00049 0.00161 2.07043 A51 2.09546 -0.00021 0.00022 -0.00006 -0.00007 2.09539 A52 2.09055 -0.00006 0.00010 0.00062 0.00034 2.09089 A53 2.00811 -0.00010 0.00157 -0.00039 0.00099 2.00909 A54 0.89422 0.00046 0.00042 -0.00010 0.00025 0.89448 A55 1.90574 0.00004 -0.00475 -0.00149 -0.00626 1.89949 A56 1.70225 0.00001 0.00072 -0.00006 0.00057 1.70282 A57 1.70241 0.00001 0.00069 -0.00007 0.00053 1.70294 A58 1.90557 0.00004 -0.00473 -0.00146 -0.00620 1.89937 A59 2.06224 0.00003 -0.00091 0.00002 -0.00098 2.06126 A60 2.13014 -0.00015 0.00125 -0.00041 0.00043 2.13057 A61 2.06221 0.00003 -0.00094 0.00004 -0.00099 2.06123 A62 0.81831 0.00042 -0.00002 0.00007 -0.00003 0.81828 A63 0.80839 0.00044 0.00063 -0.00005 0.00054 0.80893 A64 1.43932 -0.00001 -0.00073 0.00007 -0.00057 1.43875 A65 1.42703 0.00028 0.00142 0.00075 0.00228 1.42931 A66 2.24349 0.00056 -0.00330 -0.00089 -0.00422 2.23927 A67 0.72106 0.00039 0.00089 -0.00021 0.00065 0.72171 A68 1.55015 0.00002 -0.00002 0.00005 0.00016 1.55031 A69 2.06902 0.00064 0.00115 0.00046 0.00163 2.07064 A70 1.48904 0.00012 -0.00379 -0.00099 -0.00473 1.48431 A71 2.15480 0.00039 0.00053 -0.00010 0.00050 2.15529 A72 1.40567 0.00025 0.00015 0.00039 0.00060 1.40626 A73 1.51539 0.00017 -0.00260 -0.00077 -0.00335 1.51204 A74 2.09051 -0.00007 0.00000 0.00066 0.00029 2.09079 A75 2.09550 -0.00021 0.00014 -0.00007 -0.00016 2.09534 A76 2.00807 -0.00010 0.00169 -0.00042 0.00107 2.00914 D1 0.24380 0.00052 0.00134 0.00075 0.00206 0.24586 D2 3.12598 0.00015 -0.00413 -0.00080 -0.00487 3.12110 D3 2.27781 0.00059 -0.00441 -0.00106 -0.00550 2.27231 D4 2.92300 -0.00041 0.00418 0.00110 0.00532 2.92832 D5 -0.47801 -0.00078 -0.00129 -0.00046 -0.00161 -0.47962 D6 -1.32618 -0.00034 -0.00157 -0.00071 -0.00223 -1.32842 D7 -2.03409 -0.00007 0.00578 0.00182 0.00760 -2.02649 D8 0.84809 -0.00044 0.00031 0.00027 0.00066 0.84875 D9 -0.00008 0.00000 0.00003 0.00001 0.00004 -0.00004 D10 -1.63815 0.00015 0.00484 0.00208 0.00686 -1.63130 D11 1.24402 -0.00022 -0.00063 0.00052 -0.00007 1.24395 D12 0.39585 0.00022 -0.00091 0.00026 -0.00070 0.39515 D13 -1.22048 0.00035 0.00557 0.00189 0.00750 -1.21298 D14 1.66170 -0.00002 0.00010 0.00033 0.00057 1.66227 D15 0.81352 0.00042 -0.00018 0.00007 -0.00006 0.81347 D16 -0.41476 0.00006 0.00012 -0.00025 -0.00012 -0.41488 D17 -2.15301 -0.00006 0.00258 0.00054 0.00316 -2.14985 D18 0.00017 0.00000 -0.00006 -0.00002 -0.00008 0.00009 D19 -2.55674 0.00015 0.00194 0.00010 0.00200 -2.55474 D20 1.98820 0.00003 0.00441 0.00089 0.00528 1.99347 D21 -2.14182 0.00009 0.00177 0.00033 0.00204 -2.13977 D22 1.70919 -0.00007 -0.00038 0.00020 -0.00015 1.70904 D23 -0.02906 -0.00019 0.00209 0.00099 0.00312 -0.02593 D24 2.12411 -0.00013 -0.00055 0.00043 -0.00011 2.12401 D25 -3.09526 -0.00001 -0.00147 0.00012 -0.00142 -3.09668 D26 1.44968 -0.00013 0.00100 0.00091 0.00186 1.45154 D27 -2.68033 -0.00007 -0.00164 0.00035 -0.00137 -2.68171 D28 -2.08141 0.00011 -0.00047 -0.00020 -0.00071 -2.08213 D29 2.46352 -0.00001 0.00200 0.00060 0.00257 2.46609 D30 -1.66649 0.00005 -0.00064 0.00004 -0.00067 -1.66716 D31 0.47800 0.00078 0.00131 0.00047 0.00165 0.47964 D32 -3.12618 -0.00015 0.00417 0.00078 0.00490 -3.12128 D33 -0.84814 0.00044 -0.00031 -0.00026 -0.00065 -0.84879 D34 -1.66183 0.00002 -0.00005 -0.00035 -0.00053 -1.66236 D35 -1.24446 0.00022 0.00073 -0.00047 0.00023 -1.24423 D36 -2.92301 0.00041 -0.00416 -0.00108 -0.00528 -2.92829 D37 -0.24400 -0.00052 -0.00130 -0.00077 -0.00203 -0.24603 D38 2.03404 0.00007 -0.00578 -0.00181 -0.00758 2.02645 D39 1.22035 -0.00035 -0.00552 -0.00190 -0.00746 1.21289 D40 1.63771 -0.00015 -0.00474 -0.00202 -0.00670 1.63101 D41 1.32607 0.00034 0.00163 0.00074 0.00232 1.32840 D42 -2.27811 -0.00059 0.00449 0.00106 0.00558 -2.27253 D43 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00004 D44 -0.81375 -0.00042 0.00027 -0.00008 0.00015 -0.81361 D45 -0.39639 -0.00022 0.00105 -0.00020 0.00091 -0.39548 D46 1.44965 -0.00013 0.00099 0.00094 0.00188 1.45152 D47 2.46350 -0.00001 0.00194 0.00065 0.00256 2.46607 D48 -2.15306 -0.00006 0.00259 0.00057 0.00319 -2.14987 D49 1.98818 0.00003 0.00438 0.00090 0.00526 1.99344 D50 -0.02912 -0.00019 0.00206 0.00103 0.00314 -0.02598 D51 -2.68034 -0.00007 -0.00162 0.00034 -0.00136 -2.68171 D52 -1.66648 0.00005 -0.00067 0.00005 -0.00068 -1.66716 D53 0.00014 0.00000 -0.00003 -0.00002 -0.00005 0.00009 D54 -2.14180 0.00009 0.00176 0.00031 0.00202 -2.13979 D55 2.12408 -0.00013 -0.00055 0.00043 -0.00010 2.12397 D56 -3.09525 -0.00001 -0.00146 0.00011 -0.00142 -3.09667 D57 -2.08139 0.00011 -0.00051 -0.00018 -0.00074 -2.08213 D58 -0.41478 0.00006 0.00013 -0.00025 -0.00011 -0.41488 D59 -2.55671 0.00015 0.00192 0.00008 0.00196 -2.55476 D60 1.70917 -0.00007 -0.00039 0.00020 -0.00016 1.70900 D61 1.66639 -0.00005 0.00067 -0.00003 0.00070 1.66709 D62 2.68021 0.00007 0.00167 -0.00035 0.00140 2.68161 D63 0.00017 0.00000 -0.00006 -0.00002 -0.00008 0.00009 D64 -2.12372 0.00013 0.00055 -0.00050 0.00004 -2.12368 D65 2.14225 -0.00009 -0.00195 -0.00037 -0.00226 2.13999 D66 -2.46357 0.00001 -0.00195 -0.00059 -0.00252 -2.46609 D67 -1.44975 0.00013 -0.00096 -0.00091 -0.00182 -1.45157 D68 2.15339 0.00006 -0.00268 -0.00058 -0.00329 2.15010 D69 0.02951 0.00019 -0.00207 -0.00107 -0.00318 0.02633 D70 -1.98771 -0.00003 -0.00457 -0.00093 -0.00548 -1.99318 D71 2.08098 -0.00011 0.00059 0.00024 0.00088 2.08185 D72 3.09480 0.00001 0.00158 -0.00008 0.00158 3.09637 D73 0.41476 -0.00006 -0.00014 0.00025 0.00010 0.41486 D74 -1.70913 0.00007 0.00047 -0.00023 0.00022 -1.70891 D75 2.55684 -0.00015 -0.00203 -0.00010 -0.00208 2.55476 D76 0.41474 -0.00006 -0.00012 0.00025 0.00012 0.41485 D77 0.00014 0.00000 -0.00003 -0.00002 -0.00005 0.00009 D78 2.15335 0.00006 -0.00264 -0.00060 -0.00327 2.15007 D79 -1.70914 0.00007 0.00035 -0.00018 0.00015 -1.70898 D80 -2.12374 0.00013 0.00045 -0.00045 -0.00001 -2.12375 D81 0.02947 0.00019 -0.00216 -0.00103 -0.00324 0.02623 D82 2.55685 -0.00015 -0.00204 -0.00007 -0.00207 2.55478 D83 2.14224 -0.00009 -0.00194 -0.00034 -0.00223 2.14001 D84 -1.98773 -0.00003 -0.00456 -0.00092 -0.00546 -1.99319 D85 2.08099 -0.00011 0.00056 0.00024 0.00085 2.08184 D86 1.66639 -0.00005 0.00065 -0.00003 0.00068 1.66707 D87 -2.46359 0.00001 -0.00196 -0.00061 -0.00254 -2.46613 D88 3.09480 0.00001 0.00157 -0.00006 0.00158 3.09638 D89 2.68020 0.00007 0.00167 -0.00033 0.00141 2.68161 D90 -1.44977 0.00013 -0.00095 -0.00091 -0.00181 -1.45159 D91 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00004 D92 -2.03400 -0.00007 0.00576 0.00181 0.00756 -2.02645 D93 0.84814 -0.00044 0.00030 0.00026 0.00064 0.84878 D94 0.39587 0.00022 -0.00094 0.00027 -0.00073 0.39514 D95 -1.63807 0.00015 0.00481 0.00207 0.00681 -1.63126 D96 1.24407 -0.00022 -0.00065 0.00052 -0.00011 1.24397 D97 0.81354 0.00042 -0.00023 0.00011 -0.00007 0.81348 D98 -1.22040 0.00035 0.00552 0.00191 0.00747 -1.21293 D99 1.66174 -0.00002 0.00006 0.00036 0.00055 1.66230 D100 2.27778 0.00059 -0.00445 -0.00104 -0.00551 2.27226 D101 0.24384 0.00052 0.00130 0.00076 0.00202 0.24586 D102 3.12598 0.00015 -0.00416 -0.00079 -0.00489 3.12109 D103 -1.32625 -0.00034 -0.00154 -0.00070 -0.00218 -1.32843 D104 2.92300 -0.00041 0.00421 0.00110 0.00535 2.92835 D105 -0.47805 -0.00078 -0.00125 -0.00045 -0.00156 -0.47961 D106 -0.00008 0.00000 0.00003 0.00001 0.00004 -0.00004 D107 -0.81377 -0.00042 0.00025 -0.00006 0.00014 -0.81362 D108 -0.39641 -0.00022 0.00109 -0.00022 0.00093 -0.39549 D109 1.32611 0.00034 0.00160 0.00075 0.00230 1.32841 D110 -2.27803 -0.00059 0.00444 0.00105 0.00552 -2.27252 D111 -0.84819 0.00044 -0.00029 -0.00026 -0.00063 -0.84882 D112 -1.66188 0.00002 -0.00006 -0.00033 -0.00052 -1.66240 D113 -1.24452 0.00022 0.00078 -0.00049 0.00026 -1.24426 D114 0.47800 0.00078 0.00129 0.00049 0.00164 0.47964 D115 -3.12614 -0.00016 0.00413 0.00078 0.00485 -3.12129 D116 2.03395 0.00007 -0.00574 -0.00181 -0.00754 2.02641 D117 1.22027 -0.00035 -0.00551 -0.00188 -0.00744 1.21283 D118 1.63762 -0.00015 -0.00468 -0.00204 -0.00665 1.63097 D119 -2.92304 0.00041 -0.00416 -0.00107 -0.00528 -2.92832 D120 -0.24400 -0.00052 -0.00133 -0.00077 -0.00206 -0.24606 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010548 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in Energy=-8.024780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974106 1.207899 0.270247 2 6 0 -1.348621 -0.000508 -0.283388 3 1 0 -1.268628 2.128592 -0.198174 4 1 0 -0.779856 1.274576 1.323239 5 1 0 -1.728613 -0.000743 -1.290047 6 6 0 -0.973157 -1.208604 0.270440 7 1 0 -0.778893 -1.274934 1.323454 8 1 0 -1.267119 -2.129578 -0.197778 9 6 0 1.170028 1.208623 -0.270293 10 6 0 1.545349 0.000494 0.283390 11 1 0 1.463884 2.129541 0.198095 12 1 0 0.975762 1.275103 -1.323298 13 1 0 1.925298 0.000564 1.290072 14 6 0 1.170737 -1.207888 -0.270390 15 1 0 0.976558 -1.274332 -1.323416 16 1 0 1.465330 -2.128630 0.197880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380950 0.000000 3 H 1.074168 2.132305 0.000000 4 H 1.072833 2.128517 1.811888 0.000000 5 H 2.112964 1.075991 2.436768 3.058733 0.000000 6 C 2.416503 1.381012 3.382865 2.704060 2.112998 7 H 2.704037 2.128543 3.760210 2.549511 3.058745 8 H 3.382847 2.132348 4.258170 3.760211 2.436794 9 C 2.211220 2.793879 2.607411 2.519076 3.302209 10 C 2.793860 2.948949 3.560782 2.848008 3.632428 11 H 2.607378 3.560774 2.761096 2.651657 4.116396 12 H 2.519104 2.848044 2.651723 3.175903 2.990408 13 H 3.302157 3.632399 4.116375 2.990328 4.473040 14 C 3.275464 2.793760 4.133741 3.536537 3.301989 15 H 3.536428 2.847937 4.229293 4.072679 2.990167 16 H 4.133824 3.560736 5.074970 4.229551 4.116200 6 7 8 9 10 6 C 0.000000 7 H 1.072836 0.000000 8 H 1.074166 1.811885 0.000000 9 C 3.275458 3.536436 4.133828 0.000000 10 C 2.793736 2.847903 3.560717 1.380944 0.000000 11 H 4.133717 4.229294 5.074957 1.074164 2.132312 12 H 3.536536 4.072690 4.229559 1.072836 2.128498 13 H 3.301936 2.990093 4.116155 2.112955 1.075997 14 C 2.211058 2.519105 2.607284 2.416511 1.381012 15 H 2.519144 3.176087 2.651904 2.703990 2.128504 16 H 2.607284 2.651839 2.760946 3.382845 2.132342 11 12 13 14 15 11 H 0.000000 12 H 1.811894 0.000000 13 H 2.436772 3.058721 0.000000 14 C 3.382875 2.704048 2.112998 0.000000 15 H 3.760164 2.549435 3.058724 1.072839 0.000000 16 H 4.258171 3.760193 2.436785 1.074163 1.811922 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 1.076163 1.208244 -0.253511 2 6 0 1.442395 -0.000027 0.305933 3 1 0 1.363036 2.129044 0.219425 4 1 0 0.898345 1.274835 -1.309407 5 1 0 1.806634 -0.000115 1.318398 6 6 0 1.076019 -1.208259 -0.253655 7 1 0 0.898231 -1.274676 -1.309570 8 1 0 1.362945 -2.129126 0.219116 9 6 0 -1.076144 1.208267 0.253509 10 6 0 -1.442379 0.000002 -0.305932 11 1 0 -1.362961 2.129078 -0.219431 12 1 0 -0.898354 1.274834 1.309415 13 1 0 -1.806574 -0.000075 -1.318420 14 6 0 -1.076053 -1.208244 0.253658 15 1 0 -0.898306 -1.274601 1.309587 16 1 0 -1.362998 -2.129093 -0.219127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600602 3.6416223 2.3209293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4684013054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614697504 A.U. after 9 cycles Convg = 0.2538D-08 -V/T = 2.0022 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 0.011475703 -0.000148917 -0.002885612 2 6 -0.000169368 -0.000002054 0.000113005 3 1 0.000048047 0.000035564 0.000070354 4 1 -0.000077665 0.000071829 -0.000008504 5 1 0.000087501 0.000000718 -0.000034684 6 6 0.011523014 0.000159450 -0.002903394 7 1 -0.000079267 -0.000073765 -0.000008485 8 1 0.000045338 -0.000036049 0.000070186 9 6 -0.011481115 -0.000158713 0.002876646 10 6 0.000175454 -0.000003348 -0.000096814 11 1 -0.000045265 0.000036412 -0.000069508 12 1 0.000076834 0.000074784 0.000010244 13 1 -0.000087904 0.000000251 0.000031067 14 6 -0.011523298 0.000165168 0.002897313 15 1 0.000077929 -0.000082380 0.000011368 16 1 -0.000045938 -0.000038950 -0.000073184 ------------------------------------------------------------------- Cartesian Forces: Max 0.011523298 RMS 0.003424121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002597604 RMS 0.000522382 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.23D-05 DEPred=-8.02D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 4.49D-02 DXNew= 1.4270D+00 1.3460D-01 Trust test= 1.54D+00 RLast= 4.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00821 0.01451 0.01700 0.02434 0.02537 Eigenvalues --- 0.03386 0.03451 0.03567 0.04164 0.04698 Eigenvalues --- 0.04835 0.04855 0.05740 0.05832 0.05854 Eigenvalues --- 0.05888 0.06182 0.06302 0.06755 0.07202 Eigenvalues --- 0.07755 0.07837 0.08136 0.08506 0.08908 Eigenvalues --- 0.10888 0.26934 0.27047 0.27687 0.28140 Eigenvalues --- 0.28468 0.28479 0.28654 0.30337 0.32998 Eigenvalues --- 0.34279 0.34307 0.36497 0.36499 0.40848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.18450177D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33696 -0.64440 0.32221 -0.05100 0.03623 Iteration 1 RMS(Cart)= 0.00041536 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001073 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60962 0.00054 -0.00001 0.00002 0.00000 2.60962 R2 2.02988 0.00063 -0.00010 0.00009 0.00000 2.02988 R3 2.02736 0.00032 0.00005 -0.00005 0.00000 2.02736 R4 4.17860 -0.00259 -0.00001 0.00000 0.00000 4.17860 R5 5.27963 -0.00165 0.00034 -0.00012 0.00022 5.27985 R6 4.92723 -0.00145 -0.00159 -0.00004 -0.00162 4.92561 R7 4.76042 -0.00142 0.00127 0.00024 0.00151 4.76192 R8 2.03333 0.00000 0.00004 -0.00002 0.00002 2.03335 R9 2.60973 0.00054 -0.00001 0.00002 0.00001 2.60974 R10 5.27967 -0.00165 0.00033 -0.00013 0.00020 5.27986 R11 5.27944 -0.00165 0.00035 -0.00012 0.00023 5.27967 R12 4.92729 -0.00145 -0.00158 -0.00005 -0.00163 4.92566 R13 4.76036 -0.00142 0.00130 0.00024 0.00154 4.76190 R14 2.02737 0.00032 0.00004 -0.00004 0.00000 2.02736 R15 2.02988 0.00063 -0.00010 0.00010 0.00000 2.02988 R16 5.27940 -0.00165 0.00035 -0.00010 0.00024 5.27964 R17 4.17829 -0.00260 -0.00001 0.00000 0.00000 4.17829 R18 4.76049 -0.00143 0.00128 0.00022 0.00150 4.76199 R19 4.92705 -0.00146 -0.00155 -0.00004 -0.00159 4.92547 R20 4.76042 -0.00143 0.00128 0.00024 0.00152 4.76194 R21 4.92705 -0.00146 -0.00157 -0.00002 -0.00159 4.92546 R22 2.60961 0.00055 -0.00002 0.00003 0.00001 2.60962 R23 2.02988 0.00063 -0.00010 0.00010 0.00000 2.02988 R24 2.02737 0.00032 0.00003 -0.00004 -0.00001 2.02736 R25 2.03334 0.00000 0.00004 -0.00002 0.00002 2.03336 R26 2.60973 0.00055 -0.00001 0.00002 0.00001 2.60974 R27 2.02737 0.00032 0.00004 -0.00005 -0.00001 2.02736 R28 2.02987 0.00063 -0.00010 0.00010 0.00000 2.02988 A1 2.09537 -0.00021 -0.00016 0.00035 0.00022 2.09559 A2 2.09092 -0.00005 0.00005 0.00021 0.00030 2.09122 A3 1.43870 -0.00001 0.00020 -0.00006 0.00012 1.43882 A4 2.15532 0.00038 0.00035 -0.00003 0.00031 2.15563 A5 1.55045 0.00003 0.00033 0.00005 0.00036 1.55081 A6 2.00908 -0.00013 0.00003 -0.00058 -0.00053 2.00855 A7 2.23919 0.00061 -0.00096 -0.00003 -0.00099 2.23820 A8 1.51210 0.00021 -0.00069 -0.00031 -0.00100 1.51110 A9 1.48420 0.00017 -0.00098 0.00000 -0.00098 1.48321 A10 1.42929 0.00027 0.00080 0.00022 0.00101 1.43030 A11 1.40594 0.00025 0.00036 0.00016 0.00052 1.40646 A12 2.07040 0.00063 0.00055 0.00008 0.00063 2.07103 A13 0.80888 0.00043 0.00002 0.00012 0.00014 0.80902 A14 0.81824 0.00042 -0.00010 0.00006 -0.00004 0.81821 A15 0.72170 0.00037 0.00005 -0.00014 -0.00009 0.72161 A16 2.06127 0.00004 -0.00021 -0.00004 -0.00024 2.06103 A17 2.13055 -0.00016 -0.00014 0.00003 -0.00006 2.13049 A18 1.70292 0.00001 -0.00020 0.00006 -0.00012 1.70280 A19 2.06124 0.00004 -0.00022 -0.00003 -0.00024 2.06099 A20 1.89953 0.00009 -0.00151 -0.00022 -0.00173 1.89780 A21 1.89941 0.00009 -0.00150 -0.00020 -0.00171 1.89770 A22 1.70280 0.00001 -0.00019 0.00007 -0.00011 1.70269 A23 0.89447 0.00046 -0.00010 0.00004 -0.00006 0.89441 A24 2.09086 -0.00005 0.00004 0.00021 0.00030 2.09116 A25 2.09535 -0.00021 -0.00016 0.00035 0.00021 2.09556 A26 1.43876 -0.00001 0.00019 -0.00007 0.00011 1.43888 A27 1.55031 0.00003 0.00035 0.00007 0.00041 1.55072 A28 2.15532 0.00038 0.00036 -0.00003 0.00032 2.15564 A29 2.00907 -0.00013 0.00003 -0.00059 -0.00053 2.00854 A30 1.42930 0.00027 0.00081 0.00023 0.00103 1.43033 A31 2.07060 0.00063 0.00054 0.00008 0.00062 2.07121 A32 1.40620 0.00025 0.00034 0.00016 0.00050 1.40670 A33 2.23927 0.00061 -0.00096 -0.00001 -0.00097 2.23831 A34 1.48434 0.00017 -0.00098 0.00000 -0.00099 1.48335 A35 1.51204 0.00021 -0.00066 -0.00029 -0.00096 1.51108 A36 0.81827 0.00043 -0.00010 0.00006 -0.00004 0.81823 A37 0.80893 0.00043 0.00001 0.00012 0.00014 0.80906 A38 0.72172 0.00037 0.00005 -0.00016 -0.00010 0.72162 A39 0.80887 0.00043 0.00002 0.00012 0.00014 0.80901 A40 0.81825 0.00042 -0.00010 0.00005 -0.00004 0.81821 A41 1.43868 -0.00001 0.00020 -0.00006 0.00013 1.43881 A42 2.23915 0.00061 -0.00096 -0.00002 -0.00098 2.23817 A43 1.42930 0.00027 0.00079 0.00023 0.00100 1.43030 A44 0.72170 0.00037 0.00005 -0.00014 -0.00009 0.72161 A45 2.15529 0.00038 0.00036 -0.00003 0.00032 2.15561 A46 1.51207 0.00021 -0.00069 -0.00030 -0.00099 1.51108 A47 1.40598 0.00025 0.00035 0.00015 0.00050 1.40648 A48 1.55044 0.00003 0.00034 0.00004 0.00036 1.55080 A49 1.48416 0.00018 -0.00098 0.00001 -0.00098 1.48318 A50 2.07043 0.00063 0.00054 0.00008 0.00061 2.07105 A51 2.09539 -0.00021 -0.00015 0.00033 0.00021 2.09560 A52 2.09089 -0.00005 0.00004 0.00024 0.00032 2.09121 A53 2.00909 -0.00013 0.00003 -0.00059 -0.00053 2.00856 A54 0.89448 0.00046 -0.00010 0.00003 -0.00006 0.89442 A55 1.89949 0.00009 -0.00151 -0.00021 -0.00172 1.89777 A56 1.70282 0.00000 -0.00019 0.00006 -0.00012 1.70270 A57 1.70294 0.00001 -0.00020 0.00006 -0.00013 1.70281 A58 1.89937 0.00009 -0.00149 -0.00020 -0.00170 1.89767 A59 2.06126 0.00004 -0.00022 -0.00002 -0.00023 2.06102 A60 2.13057 -0.00016 -0.00014 0.00001 -0.00008 2.13049 A61 2.06123 0.00004 -0.00021 -0.00002 -0.00023 2.06099 A62 0.81828 0.00043 -0.00010 0.00005 -0.00005 0.81824 A63 0.80893 0.00043 0.00001 0.00012 0.00014 0.80906 A64 1.43875 -0.00001 0.00019 -0.00006 0.00012 1.43886 A65 1.42931 0.00027 0.00080 0.00025 0.00104 1.43034 A66 2.23927 0.00061 -0.00094 -0.00002 -0.00097 2.23830 A67 0.72171 0.00037 0.00005 -0.00015 -0.00010 0.72162 A68 1.55031 0.00003 0.00036 0.00006 0.00040 1.55071 A69 2.07064 0.00063 0.00054 0.00007 0.00061 2.07125 A70 1.48431 0.00018 -0.00098 0.00001 -0.00097 1.48334 A71 2.15529 0.00038 0.00036 -0.00002 0.00033 2.15562 A72 1.40626 0.00025 0.00034 0.00014 0.00047 1.40674 A73 1.51204 0.00021 -0.00065 -0.00030 -0.00096 1.51108 A74 2.09079 -0.00005 0.00003 0.00026 0.00034 2.09113 A75 2.09534 -0.00021 -0.00017 0.00036 0.00021 2.09555 A76 2.00914 -0.00013 0.00005 -0.00064 -0.00057 2.00857 D1 0.24586 0.00054 0.00095 0.00026 0.00121 0.24707 D2 3.12110 0.00022 -0.00130 0.00012 -0.00118 3.11992 D3 2.27231 0.00066 -0.00107 0.00004 -0.00102 2.27128 D4 2.92832 -0.00046 0.00101 0.00006 0.00106 2.92938 D5 -0.47962 -0.00078 -0.00125 -0.00008 -0.00134 -0.48096 D6 -1.32842 -0.00033 -0.00101 -0.00016 -0.00118 -1.32959 D7 -2.02649 -0.00013 0.00203 0.00022 0.00225 -2.02424 D8 0.84875 -0.00045 -0.00023 0.00009 -0.00015 0.84860 D9 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D10 -1.63130 0.00011 0.00179 0.00042 0.00221 -1.62908 D11 1.24395 -0.00021 -0.00046 0.00028 -0.00018 1.24376 D12 0.39515 0.00023 -0.00023 0.00020 -0.00002 0.39513 D13 -1.21298 0.00030 0.00190 0.00026 0.00216 -1.21082 D14 1.66227 -0.00002 -0.00035 0.00013 -0.00024 1.66203 D15 0.81347 0.00042 -0.00011 0.00004 -0.00008 0.81339 D16 -0.41488 0.00006 0.00007 -0.00002 0.00004 -0.41484 D17 -2.14985 -0.00008 0.00089 0.00007 0.00096 -2.14889 D18 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D19 -2.55474 0.00013 0.00041 -0.00043 -0.00001 -2.55476 D20 1.99347 -0.00001 0.00123 -0.00033 0.00090 1.99437 D21 -2.13977 0.00007 0.00032 -0.00040 -0.00007 -2.13985 D22 1.70904 -0.00006 -0.00008 0.00016 0.00008 1.70911 D23 -0.02593 -0.00020 0.00074 0.00025 0.00099 -0.02494 D24 2.12401 -0.00012 -0.00016 0.00018 0.00002 2.12402 D25 -3.09668 0.00001 -0.00034 0.00017 -0.00017 -3.09684 D26 1.45154 -0.00013 0.00048 0.00026 0.00075 1.45229 D27 -2.68171 -0.00005 -0.00043 0.00019 -0.00023 -2.68193 D28 -2.08213 0.00011 -0.00022 -0.00014 -0.00035 -2.08248 D29 2.46609 -0.00004 0.00060 -0.00004 0.00056 2.46665 D30 -1.66716 0.00005 -0.00031 -0.00011 -0.00041 -1.66757 D31 0.47964 0.00078 0.00126 0.00009 0.00137 0.48101 D32 -3.12128 -0.00022 0.00130 -0.00013 0.00118 -3.12011 D33 -0.84879 0.00045 0.00023 -0.00008 0.00016 -0.84864 D34 -1.66236 0.00002 0.00036 -0.00012 0.00025 -1.66211 D35 -1.24423 0.00021 0.00050 -0.00027 0.00023 -1.24400 D36 -2.92829 0.00046 -0.00099 -0.00004 -0.00103 -2.92932 D37 -0.24603 -0.00054 -0.00095 -0.00027 -0.00122 -0.24726 D38 2.02645 0.00013 -0.00202 -0.00022 -0.00224 2.02421 D39 1.21289 -0.00030 -0.00190 -0.00026 -0.00215 1.21074 D40 1.63101 -0.00011 -0.00175 -0.00041 -0.00216 1.62885 D41 1.32840 0.00033 0.00104 0.00018 0.00123 1.32962 D42 -2.27253 -0.00066 0.00108 -0.00004 0.00104 -2.27150 D43 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00003 D44 -0.81361 -0.00043 0.00013 -0.00003 0.00011 -0.81350 D45 -0.39548 -0.00023 0.00028 -0.00018 0.00009 -0.39539 D46 1.45152 -0.00013 0.00049 0.00026 0.00075 1.45227 D47 2.46607 -0.00004 0.00061 -0.00004 0.00056 2.46663 D48 -2.14987 -0.00008 0.00090 0.00006 0.00095 -2.14892 D49 1.99344 -0.00001 0.00123 -0.00032 0.00091 1.99436 D50 -0.02598 -0.00020 0.00075 0.00027 0.00101 -0.02497 D51 -2.68171 -0.00005 -0.00042 0.00018 -0.00024 -2.68194 D52 -1.66716 0.00005 -0.00031 -0.00012 -0.00042 -1.66758 D53 0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00006 D54 -2.13979 0.00007 0.00032 -0.00039 -0.00007 -2.13986 D55 2.12397 -0.00012 -0.00016 0.00019 0.00002 2.12400 D56 -3.09667 0.00001 -0.00034 0.00017 -0.00017 -3.09684 D57 -2.08213 0.00011 -0.00023 -0.00013 -0.00036 -2.08249 D58 -0.41488 0.00006 0.00007 -0.00003 0.00003 -0.41485 D59 -2.55476 0.00013 0.00040 -0.00041 -0.00001 -2.55476 D60 1.70900 -0.00006 -0.00008 0.00018 0.00009 1.70909 D61 1.66709 -0.00005 0.00031 0.00013 0.00043 1.66752 D62 2.68161 0.00005 0.00043 -0.00018 0.00025 2.68185 D63 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D64 -2.12368 0.00012 0.00014 -0.00023 -0.00009 -2.12377 D65 2.13999 -0.00007 -0.00038 0.00041 0.00002 2.14002 D66 -2.46609 0.00004 -0.00059 0.00004 -0.00055 -2.46664 D67 -1.45157 0.00014 -0.00047 -0.00026 -0.00074 -1.45230 D68 2.15010 0.00008 -0.00092 -0.00009 -0.00100 2.14910 D69 0.02633 0.00020 -0.00076 -0.00032 -0.00107 0.02526 D70 -1.99318 0.00001 -0.00128 0.00032 -0.00096 -1.99414 D71 2.08185 -0.00011 0.00026 0.00016 0.00042 2.08227 D72 3.09637 -0.00001 0.00038 -0.00014 0.00023 3.09661 D73 0.41486 -0.00006 -0.00007 0.00003 -0.00003 0.41482 D74 -1.70891 0.00005 0.00009 -0.00019 -0.00010 -1.70902 D75 2.55476 -0.00013 -0.00043 0.00044 0.00001 2.55477 D76 0.41485 -0.00006 -0.00007 0.00002 -0.00004 0.41481 D77 0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00006 D78 2.15007 0.00008 -0.00092 -0.00009 -0.00100 2.14907 D79 -1.70898 0.00006 0.00008 -0.00016 -0.00007 -1.70906 D80 -2.12375 0.00012 0.00014 -0.00020 -0.00006 -2.12382 D81 0.02623 0.00020 -0.00077 -0.00027 -0.00103 0.02520 D82 2.55478 -0.00013 -0.00042 0.00043 0.00000 2.55478 D83 2.14001 -0.00007 -0.00037 0.00038 0.00001 2.14002 D84 -1.99319 0.00001 -0.00127 0.00031 -0.00096 -1.99415 D85 2.08184 -0.00011 0.00026 0.00017 0.00042 2.08226 D86 1.66707 -0.00005 0.00031 0.00013 0.00043 1.66750 D87 -2.46613 0.00004 -0.00060 0.00006 -0.00054 -2.46667 D88 3.09638 -0.00001 0.00038 -0.00015 0.00022 3.09661 D89 2.68161 0.00005 0.00044 -0.00019 0.00023 2.68185 D90 -1.45159 0.00013 -0.00047 -0.00026 -0.00074 -1.45232 D91 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00003 D92 -2.02645 -0.00013 0.00202 0.00022 0.00224 -2.02421 D93 0.84878 -0.00045 -0.00023 0.00009 -0.00015 0.84863 D94 0.39514 0.00023 -0.00023 0.00022 -0.00001 0.39513 D95 -1.63126 0.00011 0.00178 0.00043 0.00221 -1.62904 D96 1.24397 -0.00021 -0.00047 0.00030 -0.00018 1.24379 D97 0.81348 0.00042 -0.00011 0.00004 -0.00008 0.81340 D98 -1.21293 0.00030 0.00190 0.00025 0.00215 -1.21078 D99 1.66230 -0.00002 -0.00035 0.00012 -0.00024 1.66206 D100 2.27226 0.00066 -0.00106 0.00005 -0.00101 2.27125 D101 0.24586 0.00054 0.00095 0.00026 0.00121 0.24707 D102 3.12109 0.00022 -0.00130 0.00013 -0.00118 3.11991 D103 -1.32843 -0.00033 -0.00100 -0.00016 -0.00116 -1.32959 D104 2.92835 -0.00046 0.00101 0.00006 0.00106 2.92941 D105 -0.47961 -0.00078 -0.00124 -0.00008 -0.00133 -0.48094 D106 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D107 -0.81362 -0.00043 0.00014 -0.00003 0.00011 -0.81352 D108 -0.39549 -0.00023 0.00028 -0.00019 0.00009 -0.39540 D109 1.32841 0.00033 0.00103 0.00018 0.00122 1.32963 D110 -2.27252 -0.00067 0.00107 -0.00004 0.00102 -2.27149 D111 -0.84882 0.00045 0.00023 -0.00009 0.00016 -0.84866 D112 -1.66240 0.00002 0.00036 -0.00012 0.00026 -1.66214 D113 -1.24426 0.00021 0.00051 -0.00028 0.00024 -1.24402 D114 0.47964 0.00078 0.00126 0.00009 0.00137 0.48101 D115 -3.12129 -0.00022 0.00130 -0.00013 0.00117 -3.12012 D116 2.02641 0.00013 -0.00201 -0.00022 -0.00223 2.02418 D117 1.21283 -0.00030 -0.00189 -0.00025 -0.00213 1.21070 D118 1.63097 -0.00011 -0.00174 -0.00041 -0.00216 1.62881 D119 -2.92832 0.00046 -0.00099 -0.00004 -0.00102 -2.92934 D120 -0.24606 -0.00054 -0.00095 -0.00026 -0.00122 -0.24728 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002463 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-9.619794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974000 1.207879 0.270667 2 6 0 -1.348865 -0.000500 -0.282797 3 1 0 -1.267745 2.128705 -0.197975 4 1 0 -0.780262 1.275102 1.323716 5 1 0 -1.727310 -0.000718 -1.290053 6 6 0 -0.973058 -1.208586 0.270826 7 1 0 -0.779329 -1.275497 1.323901 8 1 0 -1.266257 -2.129675 -0.197639 9 6 0 1.169920 1.208600 -0.270715 10 6 0 1.545600 0.000503 0.282805 11 1 0 1.463003 2.129650 0.197896 12 1 0 0.976149 1.275636 -1.323772 13 1 0 1.924010 0.000587 1.290077 14 6 0 1.170638 -1.207865 -0.270779 15 1 0 0.976985 -1.274920 -1.323859 16 1 0 1.464472 -2.128728 0.197730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380951 0.000000 3 H 1.074165 2.132437 0.000000 4 H 1.072831 2.128698 1.811580 0.000000 5 H 2.112825 1.076004 2.436859 3.058824 0.000000 6 C 2.416465 1.381015 3.382917 2.704524 2.112861 7 H 2.704507 2.128725 3.760751 2.550599 3.058837 8 H 3.382897 2.132478 4.258380 3.760747 2.436882 9 C 2.211218 2.793984 2.606548 2.519889 3.300825 10 C 2.793974 2.949210 3.560240 2.849164 3.631229 11 H 2.606519 3.560226 2.759293 2.651407 4.114677 12 H 2.519902 2.849182 2.651453 3.177133 2.989801 13 H 3.300789 3.631204 4.114667 2.989750 4.470929 14 C 3.275432 2.793881 4.133245 3.537450 3.300641 15 H 3.537392 2.849129 4.229786 4.074332 2.989640 16 H 4.133329 3.560215 5.074183 4.229980 4.114535 6 7 8 9 10 6 C 0.000000 7 H 1.072835 0.000000 8 H 1.074165 1.811574 0.000000 9 C 3.275425 3.537388 4.133325 0.000000 10 C 2.793864 2.849097 3.560200 1.380949 0.000000 11 H 4.133223 4.229772 5.074166 1.074164 2.132440 12 H 3.537444 4.074329 4.229977 1.072833 2.128692 13 H 3.300601 2.989577 4.114500 2.112823 1.076006 14 C 2.211056 2.519911 2.606442 2.416466 1.381016 15 H 2.519938 3.177306 2.651624 2.704480 2.128708 16 H 2.606445 2.651586 2.759202 3.382893 2.132474 11 12 13 14 15 11 H 0.000000 12 H 1.811585 0.000000 13 H 2.436862 3.058823 0.000000 14 C 3.382919 2.704515 2.112864 0.000000 15 H 3.760725 2.550557 3.058829 1.072835 0.000000 16 H 4.258379 3.760735 2.436879 1.074164 1.811592 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 1.076196 1.208217 -0.253397 2 6 0 1.442497 -0.000028 0.306061 3 1 0 1.362058 2.129149 0.219889 4 1 0 0.899414 1.275355 -1.309431 5 1 0 1.804678 -0.000103 1.319278 6 6 0 1.076046 -1.208248 -0.253510 7 1 0 0.899317 -1.275244 -1.309566 8 1 0 1.361966 -2.129232 0.219638 9 6 0 -1.076161 1.208248 0.253400 10 6 0 -1.442488 0.000017 -0.306066 11 1 0 -1.361964 2.129193 -0.219892 12 1 0 -0.899391 1.275369 1.309438 13 1 0 -1.804632 -0.000044 -1.319299 14 6 0 -1.076092 -1.208217 0.253514 15 1 0 -0.899395 -1.275188 1.309577 16 1 0 -1.362044 -2.129186 -0.219641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596639 3.6416860 2.3209500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4661620772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614698642 A.U. after 8 cycles Convg = 0.2555D-08 -V/T = 2.0022 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 0.011450455 -0.000071388 -0.002907866 2 6 0.000026444 -0.000001725 0.000017431 3 1 -0.000001018 0.000015562 0.000041476 4 1 -0.000030343 0.000016495 0.000003934 5 1 0.000011168 0.000000604 -0.000002737 6 6 0.011497526 0.000081110 -0.002923508 7 1 -0.000031786 -0.000017931 0.000003447 8 1 -0.000002494 -0.000016025 0.000041118 9 6 -0.011453834 -0.000079950 0.002905955 10 6 -0.000024806 -0.000001930 -0.000013092 11 1 0.000002913 0.000016122 -0.000041737 12 1 0.000030681 0.000017725 -0.000002950 13 1 -0.000010922 0.000000372 0.000000967 14 6 -0.011496163 0.000080233 0.002923225 15 1 0.000030691 -0.000021886 -0.000002899 16 1 0.000001489 -0.000017387 -0.000042765 ------------------------------------------------------------------- Cartesian Forces: Max 0.011497526 RMS 0.003417755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002605221 RMS 0.000523727 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.14D-06 DEPred=-9.62D-07 R= 1.18D+00 SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4270D+00 3.8042D-02 Trust test= 1.18D+00 RLast= 1.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00829 0.01451 0.01700 0.02435 0.02539 Eigenvalues --- 0.03383 0.03388 0.03567 0.04167 0.04599 Eigenvalues --- 0.04701 0.04858 0.05742 0.05849 0.05855 Eigenvalues --- 0.05888 0.06182 0.06301 0.06753 0.07145 Eigenvalues --- 0.07199 0.07835 0.08135 0.08507 0.08904 Eigenvalues --- 0.10863 0.26931 0.27045 0.27690 0.28141 Eigenvalues --- 0.28469 0.28486 0.28661 0.30222 0.33004 Eigenvalues --- 0.34279 0.34308 0.36498 0.36499 0.40550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.97786167D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46091 -0.53211 -0.02908 0.10489 -0.00461 Iteration 1 RMS(Cart)= 0.00009962 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60962 0.00054 -0.00007 -0.00002 -0.00009 2.60952 R2 2.02988 0.00062 -0.00003 0.00004 0.00001 2.02989 R3 2.02736 0.00034 -0.00005 0.00005 0.00001 2.02736 R4 4.17860 -0.00260 -0.00001 0.00000 -0.00001 4.17859 R5 5.27985 -0.00166 -0.00005 -0.00010 -0.00015 5.27969 R6 4.92561 -0.00144 -0.00009 0.00004 -0.00005 4.92556 R7 4.76192 -0.00144 0.00020 0.00019 0.00040 4.76232 R8 2.03335 0.00000 0.00000 -0.00001 0.00000 2.03335 R9 2.60974 0.00054 -0.00008 -0.00002 -0.00010 2.60964 R10 5.27986 -0.00166 -0.00006 -0.00010 -0.00016 5.27971 R11 5.27967 -0.00167 -0.00006 -0.00009 -0.00015 5.27952 R12 4.92566 -0.00144 -0.00010 0.00004 -0.00007 4.92560 R13 4.76190 -0.00144 0.00021 0.00019 0.00040 4.76230 R14 2.02736 0.00034 -0.00005 0.00005 0.00001 2.02737 R15 2.02988 0.00063 -0.00003 0.00004 0.00001 2.02989 R16 5.27964 -0.00166 -0.00005 -0.00009 -0.00013 5.27950 R17 4.17829 -0.00261 -0.00001 0.00000 -0.00001 4.17828 R18 4.76199 -0.00145 0.00020 0.00019 0.00039 4.76238 R19 4.92547 -0.00145 -0.00009 0.00004 -0.00005 4.92541 R20 4.76194 -0.00145 0.00021 0.00019 0.00040 4.76234 R21 4.92546 -0.00145 -0.00008 0.00004 -0.00004 4.92542 R22 2.60962 0.00054 -0.00007 -0.00003 -0.00009 2.60952 R23 2.02988 0.00063 -0.00003 0.00004 0.00001 2.02989 R24 2.02736 0.00034 -0.00005 0.00005 0.00000 2.02736 R25 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R26 2.60974 0.00054 -0.00007 -0.00003 -0.00010 2.60964 R27 2.02736 0.00034 -0.00005 0.00005 0.00000 2.02737 R28 2.02988 0.00063 -0.00003 0.00004 0.00001 2.02989 A1 2.09559 -0.00022 0.00014 0.00004 0.00018 2.09576 A2 2.09122 -0.00007 0.00016 -0.00006 0.00009 2.09131 A3 1.43882 -0.00001 0.00003 -0.00001 0.00002 1.43884 A4 2.15563 0.00037 0.00000 -0.00003 -0.00003 2.15560 A5 1.55081 0.00002 0.00006 -0.00008 -0.00002 1.55079 A6 2.00855 -0.00010 -0.00033 0.00000 -0.00034 2.00822 A7 2.23820 0.00062 -0.00005 0.00002 -0.00003 2.23818 A8 1.51110 0.00023 -0.00015 -0.00005 -0.00020 1.51090 A9 1.48321 0.00019 -0.00002 0.00007 0.00005 1.48326 A10 1.43030 0.00025 0.00018 0.00002 0.00020 1.43050 A11 1.40646 0.00024 0.00012 0.00014 0.00026 1.40673 A12 2.07103 0.00062 0.00008 0.00009 0.00017 2.07120 A13 0.80902 0.00043 0.00002 0.00002 0.00004 0.80906 A14 0.81821 0.00043 0.00001 -0.00001 0.00000 0.81821 A15 0.72161 0.00038 -0.00010 0.00000 -0.00010 0.72151 A16 2.06103 0.00004 0.00000 0.00003 0.00003 2.06105 A17 2.13049 -0.00016 -0.00004 -0.00005 -0.00010 2.13039 A18 1.70280 0.00001 -0.00003 0.00001 -0.00002 1.70278 A19 2.06099 0.00004 0.00000 0.00003 0.00003 2.06102 A20 1.89780 0.00010 -0.00017 -0.00004 -0.00021 1.89759 A21 1.89770 0.00010 -0.00017 -0.00003 -0.00020 1.89750 A22 1.70269 0.00001 -0.00002 0.00001 -0.00001 1.70268 A23 0.89441 0.00046 -0.00003 0.00000 -0.00003 0.89438 A24 2.09116 -0.00007 0.00016 -0.00006 0.00009 2.09125 A25 2.09556 -0.00022 0.00014 0.00004 0.00018 2.09574 A26 1.43888 -0.00001 0.00002 -0.00001 0.00001 1.43889 A27 1.55072 0.00002 0.00007 -0.00007 0.00001 1.55072 A28 2.15564 0.00038 0.00000 -0.00003 -0.00002 2.15561 A29 2.00854 -0.00011 -0.00033 -0.00001 -0.00034 2.00819 A30 1.43033 0.00025 0.00018 0.00003 0.00022 1.43054 A31 2.07121 0.00063 0.00008 0.00009 0.00017 2.07139 A32 1.40670 0.00024 0.00012 0.00014 0.00026 1.40696 A33 2.23831 0.00063 -0.00004 0.00002 -0.00002 2.23829 A34 1.48335 0.00019 -0.00002 0.00007 0.00004 1.48339 A35 1.51108 0.00023 -0.00015 -0.00004 -0.00018 1.51090 A36 0.81823 0.00043 0.00002 -0.00001 0.00000 0.81823 A37 0.80906 0.00043 0.00003 0.00002 0.00004 0.80911 A38 0.72162 0.00038 -0.00011 0.00000 -0.00011 0.72151 A39 0.80901 0.00043 0.00003 0.00002 0.00005 0.80906 A40 0.81821 0.00043 0.00001 -0.00001 0.00000 0.81821 A41 1.43881 -0.00001 0.00003 -0.00001 0.00002 1.43883 A42 2.23817 0.00063 -0.00005 0.00003 -0.00002 2.23815 A43 1.43030 0.00025 0.00018 0.00002 0.00020 1.43051 A44 0.72161 0.00038 -0.00010 0.00000 -0.00010 0.72151 A45 2.15561 0.00037 0.00000 -0.00003 -0.00003 2.15559 A46 1.51108 0.00023 -0.00015 -0.00004 -0.00019 1.51088 A47 1.40648 0.00024 0.00012 0.00014 0.00026 1.40674 A48 1.55080 0.00002 0.00006 -0.00008 -0.00002 1.55078 A49 1.48318 0.00019 -0.00002 0.00007 0.00006 1.48324 A50 2.07105 0.00062 0.00008 0.00010 0.00017 2.07122 A51 2.09560 -0.00022 0.00013 0.00004 0.00017 2.09576 A52 2.09121 -0.00007 0.00017 -0.00006 0.00010 2.09131 A53 2.00856 -0.00011 -0.00033 -0.00001 -0.00034 2.00822 A54 0.89442 0.00046 -0.00003 0.00000 -0.00004 0.89438 A55 1.89777 0.00010 -0.00017 -0.00004 -0.00021 1.89756 A56 1.70270 0.00001 -0.00003 0.00001 -0.00002 1.70268 A57 1.70281 0.00001 -0.00003 0.00001 -0.00002 1.70279 A58 1.89767 0.00010 -0.00016 -0.00003 -0.00019 1.89748 A59 2.06102 0.00004 0.00000 0.00002 0.00003 2.06105 A60 2.13049 -0.00016 -0.00005 -0.00004 -0.00010 2.13039 A61 2.06099 0.00004 0.00000 0.00003 0.00003 2.06102 A62 0.81824 0.00043 0.00001 -0.00001 0.00000 0.81823 A63 0.80906 0.00043 0.00003 0.00002 0.00004 0.80911 A64 1.43886 -0.00001 0.00003 -0.00001 0.00002 1.43888 A65 1.43034 0.00026 0.00019 0.00003 0.00022 1.43057 A66 2.23830 0.00063 -0.00005 0.00002 -0.00003 2.23828 A67 0.72162 0.00038 -0.00010 0.00000 -0.00010 0.72151 A68 1.55071 0.00002 0.00007 -0.00007 0.00000 1.55071 A69 2.07125 0.00063 0.00007 0.00009 0.00016 2.07141 A70 1.48334 0.00019 -0.00002 0.00007 0.00005 1.48338 A71 2.15562 0.00038 0.00001 -0.00003 -0.00002 2.15560 A72 1.40674 0.00024 0.00011 0.00013 0.00024 1.40698 A73 1.51108 0.00023 -0.00015 -0.00004 -0.00019 1.51089 A74 2.09113 -0.00007 0.00019 -0.00006 0.00012 2.09125 A75 2.09555 -0.00022 0.00014 0.00004 0.00018 2.09573 A76 2.00857 -0.00011 -0.00036 -0.00001 -0.00038 2.00820 D1 0.24707 0.00053 0.00022 0.00006 0.00028 0.24735 D2 3.11992 0.00023 0.00002 0.00009 0.00011 3.12003 D3 2.27128 0.00067 0.00000 0.00004 0.00004 2.27132 D4 2.92938 -0.00046 0.00003 -0.00001 0.00002 2.92941 D5 -0.48096 -0.00076 -0.00017 0.00003 -0.00014 -0.48110 D6 -1.32959 -0.00031 -0.00019 -0.00003 -0.00022 -1.32981 D7 -2.02424 -0.00014 0.00022 0.00003 0.00025 -2.02400 D8 0.84860 -0.00044 0.00001 0.00006 0.00008 0.84868 D9 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D10 -1.62908 0.00008 0.00032 0.00012 0.00044 -1.62864 D11 1.24376 -0.00022 0.00012 0.00015 0.00027 1.24403 D12 0.39513 0.00023 0.00010 0.00010 0.00020 0.39532 D13 -1.21082 0.00028 0.00022 0.00003 0.00025 -1.21057 D14 1.66203 -0.00002 0.00002 0.00006 0.00008 1.66211 D15 0.81339 0.00043 0.00000 0.00001 0.00001 0.81340 D16 -0.41484 0.00006 -0.00002 -0.00004 -0.00006 -0.41490 D17 -2.14889 -0.00009 0.00007 -0.00003 0.00004 -2.14886 D18 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D19 -2.55476 0.00014 -0.00021 -0.00009 -0.00030 -2.55506 D20 1.99437 -0.00001 -0.00012 -0.00008 -0.00020 1.99417 D21 -2.13985 0.00008 -0.00019 -0.00006 -0.00025 -2.14010 D22 1.70911 -0.00007 0.00009 -0.00011 -0.00002 1.70909 D23 -0.02494 -0.00022 0.00018 -0.00010 0.00008 -0.02486 D24 2.12402 -0.00013 0.00011 -0.00008 0.00003 2.12405 D25 -3.09684 0.00001 0.00009 0.00006 0.00015 -3.09669 D26 1.45229 -0.00014 0.00018 0.00008 0.00026 1.45254 D27 -2.68193 -0.00005 0.00011 0.00010 0.00020 -2.68173 D28 -2.08248 0.00012 -0.00008 0.00006 -0.00002 -2.08250 D29 2.46665 -0.00003 0.00001 0.00007 0.00008 2.46673 D30 -1.66757 0.00006 -0.00006 0.00009 0.00003 -1.66754 D31 0.48101 0.00076 0.00018 -0.00002 0.00016 0.48117 D32 -3.12011 -0.00023 -0.00002 -0.00009 -0.00012 -3.12022 D33 -0.84864 0.00044 -0.00001 -0.00006 -0.00008 -0.84871 D34 -1.66211 0.00001 -0.00001 -0.00006 -0.00008 -1.66219 D35 -1.24400 0.00022 -0.00011 -0.00014 -0.00025 -1.24424 D36 -2.92932 0.00046 -0.00002 0.00002 0.00000 -2.92933 D37 -0.24726 -0.00053 -0.00023 -0.00006 -0.00029 -0.24754 D38 2.02421 0.00014 -0.00022 -0.00003 -0.00024 2.02397 D39 1.21074 -0.00029 -0.00022 -0.00003 -0.00025 1.21049 D40 1.62885 -0.00009 -0.00031 -0.00010 -0.00042 1.62844 D41 1.32962 0.00032 0.00020 0.00005 0.00025 1.32987 D42 -2.27150 -0.00068 -0.00001 -0.00003 -0.00003 -2.27153 D43 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D44 -0.81350 -0.00043 0.00000 0.00000 0.00000 -0.81350 D45 -0.39539 -0.00023 -0.00009 -0.00007 -0.00016 -0.39555 D46 1.45227 -0.00014 0.00018 0.00008 0.00026 1.45253 D47 2.46663 -0.00003 0.00001 0.00008 0.00009 2.46672 D48 -2.14892 -0.00009 0.00006 -0.00003 0.00004 -2.14888 D49 1.99436 -0.00001 -0.00011 -0.00008 -0.00019 1.99416 D50 -0.02497 -0.00022 0.00018 -0.00010 0.00009 -0.02488 D51 -2.68194 -0.00005 0.00010 0.00010 0.00020 -2.68174 D52 -1.66758 0.00006 -0.00006 0.00010 0.00003 -1.66755 D53 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00004 D54 -2.13986 0.00008 -0.00019 -0.00006 -0.00024 -2.14010 D55 2.12400 -0.00013 0.00011 -0.00007 0.00004 2.12404 D56 -3.09684 0.00001 0.00009 0.00007 0.00015 -3.09669 D57 -2.08249 0.00012 -0.00008 0.00006 -0.00002 -2.08250 D58 -0.41485 0.00006 -0.00003 -0.00004 -0.00006 -0.41491 D59 -2.55476 0.00014 -0.00020 -0.00009 -0.00029 -2.55506 D60 1.70909 -0.00007 0.00009 -0.00011 -0.00001 1.70908 D61 1.66752 -0.00006 0.00007 -0.00009 -0.00003 1.66749 D62 2.68185 0.00005 -0.00010 -0.00010 -0.00020 2.68165 D63 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D64 -2.12377 0.00013 -0.00013 0.00006 -0.00008 -2.12385 D65 2.14002 -0.00008 0.00019 0.00004 0.00023 2.14025 D66 -2.46664 0.00003 -0.00001 -0.00007 -0.00008 -2.46672 D67 -1.45230 0.00014 -0.00018 -0.00008 -0.00026 -1.45256 D68 2.14910 0.00009 -0.00008 0.00001 -0.00007 2.14903 D69 0.02526 0.00022 -0.00021 0.00008 -0.00013 0.02512 D70 -1.99414 0.00001 0.00011 0.00006 0.00018 -1.99396 D71 2.08227 -0.00012 0.00009 -0.00004 0.00005 2.08232 D72 3.09661 -0.00001 -0.00007 -0.00005 -0.00012 3.09648 D73 0.41482 -0.00006 0.00003 0.00004 0.00007 0.41489 D74 -1.70902 0.00007 -0.00011 0.00011 0.00000 -1.70902 D75 2.55477 -0.00014 0.00022 0.00009 0.00031 2.55508 D76 0.41481 -0.00006 0.00002 0.00004 0.00006 0.41488 D77 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00004 D78 2.14907 0.00009 -0.00008 0.00002 -0.00006 2.14901 D79 -1.70906 0.00007 -0.00008 0.00011 0.00003 -1.70903 D80 -2.12382 0.00013 -0.00012 0.00006 -0.00005 -2.12387 D81 0.02520 0.00022 -0.00018 0.00008 -0.00010 0.02510 D82 2.55478 -0.00014 0.00021 0.00009 0.00030 2.55508 D83 2.14002 -0.00008 0.00018 0.00004 0.00022 2.14025 D84 -1.99415 0.00001 0.00011 0.00006 0.00017 -1.99398 D85 2.08226 -0.00012 0.00010 -0.00004 0.00006 2.08232 D86 1.66750 -0.00006 0.00007 -0.00009 -0.00002 1.66749 D87 -2.46667 0.00003 0.00000 -0.00007 -0.00007 -2.46674 D88 3.09661 -0.00001 -0.00008 -0.00005 -0.00012 3.09648 D89 2.68185 0.00005 -0.00011 -0.00009 -0.00020 2.68164 D90 -1.45232 0.00014 -0.00018 -0.00007 -0.00025 -1.45258 D91 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D92 -2.02421 -0.00014 0.00022 0.00002 0.00024 -2.02396 D93 0.84863 -0.00044 0.00002 0.00006 0.00007 0.84870 D94 0.39513 0.00023 0.00011 0.00009 0.00020 0.39533 D95 -1.62904 0.00008 0.00033 0.00011 0.00044 -1.62861 D96 1.24379 -0.00022 0.00012 0.00014 0.00027 1.24406 D97 0.81340 0.00043 0.00001 0.00000 0.00001 0.81341 D98 -1.21078 0.00028 0.00022 0.00002 0.00024 -1.21053 D99 1.66206 -0.00002 0.00002 0.00006 0.00008 1.66213 D100 2.27125 0.00067 0.00001 0.00004 0.00005 2.27130 D101 0.24707 0.00053 0.00022 0.00006 0.00028 0.24735 D102 3.11991 0.00023 0.00002 0.00009 0.00011 3.12002 D103 -1.32959 -0.00031 -0.00018 -0.00004 -0.00022 -1.32981 D104 2.92941 -0.00046 0.00003 -0.00002 0.00002 2.92943 D105 -0.48094 -0.00076 -0.00017 0.00002 -0.00015 -0.48109 D106 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D107 -0.81352 -0.00043 0.00000 0.00001 0.00001 -0.81351 D108 -0.39540 -0.00023 -0.00010 -0.00007 -0.00016 -0.39556 D109 1.32963 0.00032 0.00020 0.00005 0.00025 1.32988 D110 -2.27149 -0.00068 -0.00001 -0.00003 -0.00003 -2.27152 D111 -0.84866 0.00044 -0.00001 -0.00006 -0.00007 -0.84873 D112 -1.66214 0.00002 -0.00001 -0.00005 -0.00007 -1.66221 D113 -1.24402 0.00022 -0.00011 -0.00013 -0.00024 -1.24427 D114 0.48101 0.00076 0.00018 -0.00001 0.00017 0.48117 D115 -3.12012 -0.00023 -0.00002 -0.00009 -0.00011 -3.12023 D116 2.02418 0.00014 -0.00022 -0.00002 -0.00024 2.02394 D117 1.21070 -0.00029 -0.00022 -0.00002 -0.00024 1.21046 D118 1.62881 -0.00009 -0.00032 -0.00009 -0.00041 1.62840 D119 -2.92934 0.00046 -0.00002 0.00002 0.00000 -2.92934 D120 -0.24728 -0.00053 -0.00023 -0.00005 -0.00028 -0.24756 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.609537D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.381 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.0728 -DE/DX = 0.0003 ! ! R4 R(1,9) 2.2112 -DE/DX = -0.0026 ! ! R5 R(1,10) 2.794 -DE/DX = -0.0017 ! ! R6 R(1,11) 2.6065 -DE/DX = -0.0014 ! ! R7 R(1,12) 2.5199 -DE/DX = -0.0014 ! ! R8 R(2,5) 1.076 -DE/DX = 0.0 ! ! R9 R(2,6) 1.381 -DE/DX = 0.0005 ! ! R10 R(2,9) 2.794 -DE/DX = -0.0017 ! ! R11 R(2,14) 2.7939 -DE/DX = -0.0017 ! ! R12 R(3,9) 2.6065 -DE/DX = -0.0014 ! ! R13 R(4,9) 2.5199 -DE/DX = -0.0014 ! ! R14 R(6,7) 1.0728 -DE/DX = 0.0003 ! ! R15 R(6,8) 1.0742 -DE/DX = 0.0006 ! ! R16 R(6,10) 2.7939 -DE/DX = -0.0017 ! ! R17 R(6,14) 2.2111 -DE/DX = -0.0026 ! ! R18 R(6,15) 2.5199 -DE/DX = -0.0014 ! ! R19 R(6,16) 2.6064 -DE/DX = -0.0014 ! ! R20 R(7,14) 2.5199 -DE/DX = -0.0014 ! ! R21 R(8,14) 2.6064 -DE/DX = -0.0014 ! ! R22 R(9,10) 1.3809 -DE/DX = 0.0005 ! ! R23 R(9,11) 1.0742 -DE/DX = 0.0006 ! ! R24 R(9,12) 1.0728 -DE/DX = 0.0003 ! ! R25 R(10,13) 1.076 -DE/DX = 0.0 ! ! R26 R(10,14) 1.381 -DE/DX = 0.0005 ! ! R27 R(14,15) 1.0728 -DE/DX = 0.0003 ! ! R28 R(14,16) 1.0742 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 120.0683 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 119.8179 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 82.4382 -DE/DX = 0.0 ! ! A4 A(2,1,11) 123.5084 -DE/DX = 0.0004 ! ! A5 A(2,1,12) 88.8549 -DE/DX = 0.0 ! ! A6 A(3,1,4) 115.0816 -DE/DX = -0.0001 ! ! A7 A(3,1,10) 128.2396 -DE/DX = 0.0006 ! ! A8 A(3,1,11) 86.5797 -DE/DX = 0.0002 ! ! A9 A(3,1,12) 84.9819 -DE/DX = 0.0002 ! ! A10 A(4,1,10) 81.9499 -DE/DX = 0.0003 ! ! A11 A(4,1,11) 80.5843 -DE/DX = 0.0002 ! ! A12 A(4,1,12) 118.6613 -DE/DX = 0.0006 ! ! A13 A(10,1,11) 46.3535 -DE/DX = 0.0004 ! ! A14 A(10,1,12) 46.8798 -DE/DX = 0.0004 ! ! A15 A(11,1,12) 41.3453 -DE/DX = 0.0004 ! ! A16 A(1,2,5) 118.0882 -DE/DX = 0.0 ! ! A17 A(1,2,6) 122.0681 -DE/DX = -0.0002 ! ! A18 A(1,2,14) 97.5634 -DE/DX = 0.0 ! ! A19 A(5,2,6) 118.0863 -DE/DX = 0.0 ! ! A20 A(5,2,9) 108.7359 -DE/DX = 0.0001 ! ! A21 A(5,2,14) 108.7302 -DE/DX = 0.0001 ! ! A22 A(6,2,9) 97.5568 -DE/DX = 0.0 ! ! A23 A(9,2,14) 51.2461 -DE/DX = 0.0005 ! ! A24 A(2,6,7) 119.8147 -DE/DX = -0.0001 ! ! A25 A(2,6,8) 120.0668 -DE/DX = -0.0002 ! ! A26 A(2,6,10) 82.4415 -DE/DX = 0.0 ! ! A27 A(2,6,15) 88.8495 -DE/DX = 0.0 ! ! A28 A(2,6,16) 123.5089 -DE/DX = 0.0004 ! ! A29 A(7,6,8) 115.0808 -DE/DX = -0.0001 ! ! A30 A(7,6,10) 81.9518 -DE/DX = 0.0003 ! ! A31 A(7,6,15) 118.6718 -DE/DX = 0.0006 ! ! A32 A(7,6,16) 80.5978 -DE/DX = 0.0002 ! ! A33 A(8,6,10) 128.2454 -DE/DX = 0.0006 ! ! A34 A(8,6,15) 84.9896 -DE/DX = 0.0002 ! ! A35 A(8,6,16) 86.5784 -DE/DX = 0.0002 ! ! A36 A(10,6,15) 46.8812 -DE/DX = 0.0004 ! ! A37 A(10,6,16) 46.356 -DE/DX = 0.0004 ! ! A38 A(15,6,16) 41.3459 -DE/DX = 0.0004 ! ! A39 A(2,9,3) 46.3531 -DE/DX = 0.0004 ! ! A40 A(2,9,4) 46.8799 -DE/DX = 0.0004 ! ! A41 A(2,9,10) 82.4378 -DE/DX = 0.0 ! ! A42 A(2,9,11) 128.2377 -DE/DX = 0.0006 ! ! A43 A(2,9,12) 81.9504 -DE/DX = 0.0003 ! ! A44 A(3,9,4) 41.345 -DE/DX = 0.0004 ! ! A45 A(3,9,10) 123.5075 -DE/DX = 0.0004 ! ! A46 A(3,9,11) 86.5783 -DE/DX = 0.0002 ! ! A47 A(3,9,12) 80.5853 -DE/DX = 0.0002 ! ! A48 A(4,9,10) 88.8545 -DE/DX = 0.0 ! ! A49 A(4,9,11) 84.98 -DE/DX = 0.0002 ! ! A50 A(4,9,12) 118.6622 -DE/DX = 0.0006 ! ! A51 A(10,9,11) 120.0689 -DE/DX = -0.0002 ! ! A52 A(10,9,12) 119.8174 -DE/DX = -0.0001 ! ! A53 A(11,9,12) 115.0822 -DE/DX = -0.0001 ! ! A54 A(1,10,6) 51.2464 -DE/DX = 0.0005 ! ! A55 A(1,10,13) 108.7341 -DE/DX = 0.0001 ! ! A56 A(1,10,14) 97.5576 -DE/DX = 0.0 ! ! A57 A(6,10,9) 97.5638 -DE/DX = 0.0 ! ! A58 A(6,10,13) 108.7286 -DE/DX = 0.0001 ! ! A59 A(9,10,13) 118.0879 -DE/DX = 0.0 ! ! A60 A(9,10,14) 122.0682 -DE/DX = -0.0002 ! ! A61 A(13,10,14) 118.0862 -DE/DX = 0.0 ! ! A62 A(2,14,7) 46.8816 -DE/DX = 0.0004 ! ! A63 A(2,14,8) 46.3559 -DE/DX = 0.0004 ! ! A64 A(2,14,10) 82.4408 -DE/DX = 0.0 ! ! A65 A(2,14,15) 81.9526 -DE/DX = 0.0003 ! ! A66 A(2,14,16) 128.2454 -DE/DX = 0.0006 ! ! A67 A(7,14,8) 41.3457 -DE/DX = 0.0004 ! ! A68 A(7,14,10) 88.8491 -DE/DX = 0.0 ! ! A69 A(7,14,15) 118.6737 -DE/DX = 0.0006 ! ! A70 A(7,14,16) 84.9889 -DE/DX = 0.0002 ! ! A71 A(8,14,10) 123.508 -DE/DX = 0.0004 ! ! A72 A(8,14,15) 80.6001 -DE/DX = 0.0002 ! ! A73 A(8,14,16) 86.5786 -DE/DX = 0.0002 ! ! A74 A(10,14,15) 119.8129 -DE/DX = -0.0001 ! ! A75 A(10,14,16) 120.0663 -DE/DX = -0.0002 ! ! A76 A(15,14,16) 115.0826 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) 14.1563 -DE/DX = 0.0005 ! ! D2 D(3,1,2,6) 178.7583 -DE/DX = 0.0002 ! ! D3 D(3,1,2,14) 130.135 -DE/DX = 0.0007 ! ! D4 D(4,1,2,5) 167.8413 -DE/DX = -0.0005 ! ! D5 D(4,1,2,6) -27.5568 -DE/DX = -0.0008 ! ! D6 D(4,1,2,14) -76.1801 -DE/DX = -0.0003 ! ! D7 D(10,1,2,5) -115.9806 -DE/DX = -0.0001 ! ! D8 D(10,1,2,6) 48.6213 -DE/DX = -0.0004 ! ! D9 D(10,1,2,14) -0.002 -DE/DX = 0.0 ! ! D10 D(11,1,2,5) -93.3396 -DE/DX = 0.0001 ! ! D11 D(11,1,2,6) 71.2624 -DE/DX = -0.0002 ! ! D12 D(11,1,2,14) 22.6391 -DE/DX = 0.0002 ! ! D13 D(12,1,2,5) -69.3747 -DE/DX = 0.0003 ! ! D14 D(12,1,2,6) 95.2272 -DE/DX = 0.0 ! ! D15 D(12,1,2,14) 46.6039 -DE/DX = 0.0004 ! ! D16 D(2,1,10,6) -23.7685 -DE/DX = 0.0001 ! ! D17 D(2,1,10,13) -123.1226 -DE/DX = -0.0001 ! ! D18 D(2,1,10,14) 0.004 -DE/DX = 0.0 ! ! D19 D(3,1,10,6) -146.3768 -DE/DX = 0.0001 ! ! D20 D(3,1,10,13) 114.2691 -DE/DX = 0.0 ! ! D21 D(3,1,10,14) -122.6043 -DE/DX = 0.0001 ! ! D22 D(4,1,10,6) 97.9249 -DE/DX = -0.0001 ! ! D23 D(4,1,10,13) -1.4292 -DE/DX = -0.0002 ! ! D24 D(4,1,10,14) 121.6975 -DE/DX = -0.0001 ! ! D25 D(11,1,10,6) -177.436 -DE/DX = 0.0 ! ! D26 D(11,1,10,13) 83.2099 -DE/DX = -0.0001 ! ! D27 D(11,1,10,14) -153.6635 -DE/DX = -0.0001 ! ! D28 D(12,1,10,6) -119.3173 -DE/DX = 0.0001 ! ! D29 D(12,1,10,13) 141.3286 -DE/DX = 0.0 ! ! D30 D(12,1,10,14) -95.5447 -DE/DX = 0.0001 ! ! D31 D(1,2,6,7) 27.5599 -DE/DX = 0.0008 ! ! D32 D(1,2,6,8) -178.7689 -DE/DX = -0.0002 ! ! D33 D(1,2,6,10) -48.6234 -DE/DX = 0.0004 ! ! D34 D(1,2,6,15) -95.2319 -DE/DX = 0.0 ! ! D35 D(1,2,6,16) -71.2759 -DE/DX = 0.0002 ! ! D36 D(5,2,6,7) -167.8379 -DE/DX = 0.0005 ! ! D37 D(5,2,6,8) -14.1667 -DE/DX = -0.0005 ! ! D38 D(5,2,6,10) 115.9789 -DE/DX = 0.0001 ! ! D39 D(5,2,6,15) 69.3703 -DE/DX = -0.0003 ! ! D40 D(5,2,6,16) 93.3264 -DE/DX = -0.0001 ! ! D41 D(9,2,6,7) 76.1817 -DE/DX = 0.0003 ! ! D42 D(9,2,6,8) -130.1471 -DE/DX = -0.0007 ! ! D43 D(9,2,6,10) -0.0016 -DE/DX = 0.0 ! ! D44 D(9,2,6,15) -46.6102 -DE/DX = -0.0004 ! ! D45 D(9,2,6,16) -22.6541 -DE/DX = -0.0002 ! ! D46 D(5,2,9,3) 83.2092 -DE/DX = -0.0001 ! ! D47 D(5,2,9,4) 141.3276 -DE/DX = 0.0 ! ! D48 D(5,2,9,10) -123.1238 -DE/DX = -0.0001 ! ! D49 D(5,2,9,11) 114.2682 -DE/DX = 0.0 ! ! D50 D(5,2,9,12) -1.4309 -DE/DX = -0.0002 ! ! D51 D(6,2,9,3) -153.6639 -DE/DX = -0.0001 ! ! D52 D(6,2,9,4) -95.5455 -DE/DX = 0.0001 ! ! D53 D(6,2,9,10) 0.0032 -DE/DX = 0.0 ! ! D54 D(6,2,9,11) -122.6049 -DE/DX = 0.0001 ! ! D55 D(6,2,9,12) 121.6961 -DE/DX = -0.0001 ! ! D56 D(14,2,9,3) -177.436 -DE/DX = 0.0 ! ! D57 D(14,2,9,4) -119.3176 -DE/DX = 0.0001 ! ! D58 D(14,2,9,10) -23.769 -DE/DX = 0.0001 ! ! D59 D(14,2,9,11) -146.3771 -DE/DX = 0.0001 ! ! D60 D(14,2,9,12) 97.9239 -DE/DX = -0.0001 ! ! D61 D(1,2,14,7) 95.5418 -DE/DX = -0.0001 ! ! D62 D(1,2,14,8) 153.6589 -DE/DX = 0.0001 ! ! D63 D(1,2,14,10) 0.004 -DE/DX = 0.0 ! ! D64 D(1,2,14,15) -121.6829 -DE/DX = 0.0001 ! ! D65 D(1,2,14,16) 122.614 -DE/DX = -0.0001 ! ! D66 D(5,2,14,7) -141.328 -DE/DX = 0.0 ! ! D67 D(5,2,14,8) -83.2109 -DE/DX = 0.0001 ! ! D68 D(5,2,14,10) 123.1342 -DE/DX = 0.0001 ! ! D69 D(5,2,14,15) 1.4472 -DE/DX = 0.0002 ! ! D70 D(5,2,14,16) -114.2559 -DE/DX = 0.0 ! ! D71 D(9,2,14,7) 119.3054 -DE/DX = -0.0001 ! ! D72 D(9,2,14,8) 177.4225 -DE/DX = 0.0 ! ! D73 D(9,2,14,10) 23.7676 -DE/DX = -0.0001 ! ! D74 D(9,2,14,15) -97.9194 -DE/DX = 0.0001 ! ! D75 D(9,2,14,16) 146.3775 -DE/DX = -0.0001 ! ! D76 D(2,6,10,1) 23.7671 -DE/DX = -0.0001 ! ! D77 D(2,6,10,9) 0.0032 -DE/DX = 0.0 ! ! D78 D(2,6,10,13) 123.1327 -DE/DX = 0.0001 ! ! D79 D(7,6,10,1) -97.9217 -DE/DX = 0.0001 ! ! D80 D(7,6,10,9) -121.6857 -DE/DX = 0.0001 ! ! D81 D(7,6,10,13) 1.4438 -DE/DX = 0.0002 ! ! D82 D(8,6,10,1) 146.3782 -DE/DX = -0.0001 ! ! D83 D(8,6,10,9) 122.6143 -DE/DX = -0.0001 ! ! D84 D(8,6,10,13) -114.2562 -DE/DX = 0.0 ! ! D85 D(15,6,10,1) 119.3049 -DE/DX = -0.0001 ! ! D86 D(15,6,10,9) 95.541 -DE/DX = -0.0001 ! ! D87 D(15,6,10,13) -141.3296 -DE/DX = 0.0 ! ! D88 D(16,6,10,1) 177.4224 -DE/DX = 0.0 ! ! D89 D(16,6,10,9) 153.6585 -DE/DX = 0.0001 ! ! D90 D(16,6,10,13) -83.212 -DE/DX = 0.0001 ! ! D91 D(2,9,10,6) -0.0016 -DE/DX = 0.0 ! ! D92 D(2,9,10,13) -115.9785 -DE/DX = -0.0001 ! ! D93 D(2,9,10,14) 48.6228 -DE/DX = -0.0004 ! ! D94 D(3,9,10,6) 22.6395 -DE/DX = 0.0002 ! ! D95 D(3,9,10,13) -93.3374 -DE/DX = 0.0001 ! ! D96 D(3,9,10,14) 71.2639 -DE/DX = -0.0002 ! ! D97 D(4,9,10,6) 46.6045 -DE/DX = 0.0004 ! ! D98 D(4,9,10,13) -69.3724 -DE/DX = 0.0003 ! ! D99 D(4,9,10,14) 95.2288 -DE/DX = 0.0 ! ! D100 D(11,9,10,6) 130.133 -DE/DX = 0.0007 ! ! D101 D(11,9,10,13) 14.1562 -DE/DX = 0.0005 ! ! D102 D(11,9,10,14) 178.7574 -DE/DX = 0.0002 ! ! D103 D(12,9,10,6) -76.1802 -DE/DX = -0.0003 ! ! D104 D(12,9,10,13) 167.843 -DE/DX = -0.0005 ! ! D105 D(12,9,10,14) -27.5558 -DE/DX = -0.0008 ! ! D106 D(1,10,14,2) -0.002 -DE/DX = 0.0 ! ! D107 D(1,10,14,7) -46.611 -DE/DX = -0.0004 ! ! D108 D(1,10,14,8) -22.6546 -DE/DX = -0.0002 ! ! D109 D(1,10,14,15) 76.1823 -DE/DX = 0.0003 ! ! D110 D(1,10,14,16) -130.1469 -DE/DX = -0.0007 ! ! D111 D(9,10,14,2) -48.6247 -DE/DX = 0.0004 ! ! D112 D(9,10,14,7) -95.2337 -DE/DX = 0.0 ! ! D113 D(9,10,14,8) -71.2774 -DE/DX = 0.0002 ! ! D114 D(9,10,14,15) 27.5596 -DE/DX = 0.0008 ! ! D115 D(9,10,14,16) -178.7696 -DE/DX = -0.0002 ! ! D116 D(13,10,14,2) 115.9768 -DE/DX = 0.0001 ! ! D117 D(13,10,14,7) 69.3678 -DE/DX = -0.0003 ! ! D118 D(13,10,14,8) 93.3242 -DE/DX = -0.0001 ! ! D119 D(13,10,14,15) -167.8389 -DE/DX = 0.0005 ! ! D120 D(13,10,14,16) -14.1681 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974000 1.207879 0.270667 2 6 0 -1.348865 -0.000500 -0.282797 3 1 0 -1.267745 2.128705 -0.197975 4 1 0 -0.780262 1.275102 1.323716 5 1 0 -1.727310 -0.000718 -1.290053 6 6 0 -0.973058 -1.208586 0.270826 7 1 0 -0.779329 -1.275497 1.323901 8 1 0 -1.266257 -2.129675 -0.197639 9 6 0 1.169920 1.208600 -0.270715 10 6 0 1.545600 0.000503 0.282805 11 1 0 1.463003 2.129650 0.197896 12 1 0 0.976149 1.275636 -1.323772 13 1 0 1.924010 0.000587 1.290077 14 6 0 1.170638 -1.207865 -0.270779 15 1 0 0.976985 -1.274920 -1.323859 16 1 0 1.464472 -2.128728 0.197730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380951 0.000000 3 H 1.074165 2.132437 0.000000 4 H 1.072831 2.128698 1.811580 0.000000 5 H 2.112825 1.076004 2.436859 3.058824 0.000000 6 C 2.416465 1.381015 3.382917 2.704524 2.112861 7 H 2.704507 2.128725 3.760751 2.550599 3.058837 8 H 3.382897 2.132478 4.258380 3.760747 2.436882 9 C 2.211218 2.793984 2.606548 2.519889 3.300825 10 C 2.793974 2.949210 3.560240 2.849164 3.631229 11 H 2.606519 3.560226 2.759293 2.651407 4.114677 12 H 2.519902 2.849182 2.651453 3.177133 2.989801 13 H 3.300789 3.631204 4.114667 2.989750 4.470929 14 C 3.275432 2.793881 4.133245 3.537450 3.300641 15 H 3.537392 2.849129 4.229786 4.074332 2.989640 16 H 4.133329 3.560215 5.074183 4.229980 4.114535 6 7 8 9 10 6 C 0.000000 7 H 1.072835 0.000000 8 H 1.074165 1.811574 0.000000 9 C 3.275425 3.537388 4.133325 0.000000 10 C 2.793864 2.849097 3.560200 1.380949 0.000000 11 H 4.133223 4.229772 5.074166 1.074164 2.132440 12 H 3.537444 4.074329 4.229977 1.072833 2.128692 13 H 3.300601 2.989577 4.114500 2.112823 1.076006 14 C 2.211056 2.519911 2.606442 2.416466 1.381016 15 H 2.519938 3.177306 2.651624 2.704480 2.128708 16 H 2.606445 2.651586 2.759202 3.382893 2.132474 11 12 13 14 15 11 H 0.000000 12 H 1.811585 0.000000 13 H 2.436862 3.058823 0.000000 14 C 3.382919 2.704515 2.112864 0.000000 15 H 3.760725 2.550557 3.058829 1.072835 0.000000 16 H 4.258379 3.760735 2.436879 1.074164 1.811592 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 1.076196 1.208217 -0.253397 2 6 0 1.442497 -0.000028 0.306061 3 1 0 1.362058 2.129149 0.219889 4 1 0 0.899414 1.275355 -1.309431 5 1 0 1.804678 -0.000103 1.319278 6 6 0 1.076046 -1.208248 -0.253510 7 1 0 0.899317 -1.275244 -1.309566 8 1 0 1.361966 -2.129232 0.219638 9 6 0 -1.076161 1.208248 0.253400 10 6 0 -1.442488 0.000017 -0.306066 11 1 0 -1.361964 2.129193 -0.219892 12 1 0 -0.899391 1.275369 1.309438 13 1 0 -1.804632 -0.000044 -1.319299 14 6 0 -1.076092 -1.208217 0.253514 15 1 0 -0.899395 -1.275188 1.309577 16 1 0 -1.362044 -2.129186 -0.219641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596639 3.6416860 2.3209500 ********************************************************************** 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 -- -11.17053 -11.16988 -11.16961 -11.16937 -11.15308 Alpha occ. eigenvalues -- -11.15306 -1.08897 -1.03983 -0.93931 -0.87987 Alpha occ. eigenvalues -- -0.75780 -0.74716 -0.65305 -0.63723 -0.60321 Alpha occ. eigenvalues -- -0.57923 -0.52967 -0.51294 -0.50406 -0.49578 Alpha occ. eigenvalues -- -0.47946 -0.30397 -0.29855 Alpha virt. eigenvalues -- 0.15539 0.17027 0.28186 0.28797 0.31335 Alpha virt. eigenvalues -- 0.31867 0.32717 0.32978 0.37684 0.38191 Alpha virt. eigenvalues -- 0.38741 0.38760 0.41742 0.53990 0.53998 Alpha virt. eigenvalues -- 0.58277 0.58699 0.87459 0.88097 0.88556 Alpha virt. eigenvalues -- 0.93185 0.98259 0.99765 1.06097 1.07127 Alpha virt. eigenvalues -- 1.07213 1.08272 1.11488 1.13316 1.18156 Alpha virt. eigenvalues -- 1.24147 1.30057 1.30378 1.31623 1.33921 Alpha virt. eigenvalues -- 1.34768 1.38094 1.40377 1.41028 1.43285 Alpha virt. eigenvalues -- 1.46199 1.51177 1.60751 1.64637 1.65788 Alpha virt. eigenvalues -- 1.75760 1.85908 1.97059 2.22964 2.26068 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300868 0.441386 0.389819 0.397113 -0.040835 -0.105562 2 C 0.441386 5.271222 -0.046223 -0.051727 0.405797 0.441280 3 H 0.389819 -0.046223 0.470873 -0.023567 -0.002127 0.003046 4 H 0.397113 -0.051727 -0.023567 0.469375 0.002190 0.000594 5 H -0.040835 0.405797 -0.002127 0.002190 0.463982 -0.040834 6 C -0.105562 0.441280 0.003046 0.000594 -0.040834 5.300872 7 H 0.000595 -0.051727 -0.000015 0.001808 0.002190 0.397104 8 H 0.003046 -0.046218 -0.000058 -0.000015 -0.002126 0.389814 9 C 0.096250 -0.035262 -0.006362 -0.011413 0.000129 -0.016705 10 C -0.035263 -0.037659 0.000489 -0.003612 0.000025 -0.035278 11 H -0.006363 0.000489 -0.000039 -0.000232 -0.000007 0.000120 12 H -0.011412 -0.003612 -0.000231 0.000504 0.000258 0.000313 13 H 0.000129 0.000025 -0.000007 0.000258 0.000003 0.000129 14 C -0.016704 -0.035276 0.000120 0.000313 0.000129 0.096400 15 H 0.000313 -0.003611 -0.000005 0.000002 0.000258 -0.011417 16 H 0.000120 0.000489 0.000000 -0.000005 -0.000007 -0.006371 7 8 9 10 11 12 1 C 0.000595 0.003046 0.096250 -0.035263 -0.006363 -0.011412 2 C -0.051727 -0.046218 -0.035262 -0.037659 0.000489 -0.003612 3 H -0.000015 -0.000058 -0.006362 0.000489 -0.000039 -0.000231 4 H 0.001808 -0.000015 -0.011413 -0.003612 -0.000232 0.000504 5 H 0.002190 -0.002126 0.000129 0.000025 -0.000007 0.000258 6 C 0.397104 0.389814 -0.016705 -0.035278 0.000120 0.000313 7 H 0.469388 -0.023567 0.000313 -0.003612 -0.000005 0.000002 8 H -0.023567 0.470875 0.000120 0.000489 0.000000 -0.000005 9 C 0.000313 0.000120 5.300869 0.441386 0.389820 0.397113 10 C -0.003612 0.000489 0.441386 5.271229 -0.046223 -0.051729 11 H -0.000005 0.000000 0.389820 -0.046223 0.470869 -0.023566 12 H 0.000002 -0.000005 0.397113 -0.051729 -0.023566 0.469375 13 H 0.000259 -0.000007 -0.040836 0.405796 -0.002127 0.002190 14 C -0.011418 -0.006370 -0.105562 0.441276 0.003046 0.000594 15 H 0.000504 -0.000231 0.000595 -0.051730 -0.000015 0.001808 16 H -0.000231 -0.000039 0.003046 -0.046219 -0.000058 -0.000015 13 14 15 16 1 C 0.000129 -0.016704 0.000313 0.000120 2 C 0.000025 -0.035276 -0.003611 0.000489 3 H -0.000007 0.000120 -0.000005 0.000000 4 H 0.000258 0.000313 0.000002 -0.000005 5 H 0.000003 0.000129 0.000258 -0.000007 6 C 0.000129 0.096400 -0.011417 -0.006371 7 H 0.000259 -0.011418 0.000504 -0.000231 8 H -0.000007 -0.006370 -0.000231 -0.000039 9 C -0.040836 -0.105562 0.000595 0.003046 10 C 0.405796 0.441276 -0.051730 -0.046219 11 H -0.002127 0.003046 -0.000015 -0.000058 12 H 0.002190 0.000594 0.001808 -0.000015 13 H 0.463985 -0.040834 0.002190 -0.002126 14 C -0.040834 5.300876 0.397105 0.389814 15 H 0.002190 0.397105 0.469387 -0.023564 16 H -0.002126 0.389814 -0.023564 0.470871 Mulliken atomic charges: 1 1 C -0.413501 2 C -0.249374 3 H 0.214288 4 H 0.218414 5 H 0.210974 6 C -0.413506 7 H 0.218411 8 H 0.214293 9 C -0.413503 10 C -0.249369 11 H 0.214290 12 H 0.218413 13 H 0.210972 14 C -0.413509 15 H 0.218411 16 H 0.214295 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019201 2 C -0.038400 6 C 0.019198 9 C 0.019201 10 C -0.038397 14 C 0.019197 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.3372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9506 YY= -35.6217 ZZ= -36.5946 XY= 0.0002 XZ= 1.9053 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2283 YY= 3.1006 ZZ= 2.1277 XY= 0.0002 XZ= 1.9053 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0019 XXZ= 0.0003 XZZ= -0.0001 YZZ= 0.0004 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.4175 YYYY= -307.8111 ZZZZ= -87.1030 XXXY= 0.0015 XXXZ= 13.6294 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= 2.5978 ZZZY= 0.0000 XXYY= -116.7591 XXZZ= -79.1083 YYZZ= -68.7545 XXYZ= -0.0001 YYXZ= 4.1519 ZZXY= 0.0001 N-N= 2.274661620772D+02 E-N=-9.932001387325D+02 KE= 2.311096914295D+02 1|1|UNPC-CHWS-145|FOpt|RHF|3-21G|C6H10|YC5410|06-Feb-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||chair opt frozen coor||0,1|C,-0. 9739998072,1.2078791095,0.2706665673|C,-1.3488650146,-0.0004995349,-0. 2827972561|H,-1.2677449842,2.1287051969,-0.197974501|H,-0.7802618549,1 .2751019184,1.3237160522|H,-1.7273102861,-0.0007183684,-1.2900525308|C ,-0.9730579454,-1.2085856675,0.2708264707|H,-0.7793288937,-1.275497274 1,1.3239012533|H,-1.2662566861,-2.1296746916,-0.1976385676|C,1.1699198 274,1.2086004657,-0.2707150105|C,1.5456002946,0.0005027669,0.282805388 9|H,1.463003261,2.1296503615,0.1978963699|H,0.9761488805,1.2756363936, -1.3237718166|H,1.9240095785,0.0005867495,1.2900769702|C,1.1706382849, -1.2078651178,-0.270778847|H,0.9769849852,-1.2749200379,-1.3238587402| H,1.4644718402,-2.1287282697,0.1977301974||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.6146986|RMSD=2.555e-009|RMSF=3.418e-003|Dipole=0.00000 12,-0.0000297,0.0000033|Quadrupole=-3.8401001,2.3052277,1.5348723,-0.0 021296,1.5038434,0.000491|PG=C01 [X(C6H10)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 14:12:56 2013.