Entering Link 1 = C:\G09W\l1.exe PID= 1788. 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 05-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_frozen_p1.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 TS HF 3-21G optimisation frozen part 1 -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.04918 0.90164 0. C -2.27696 0.25311 -0.00001 H -1.04922 1.97716 -0.00001 H -2.33821 -0.81904 -0.00001 H -3.19866 0.80175 -0.00003 C 0.17856 0.25315 0.00002 H 1.10026 0.80133 0.00003 H 0.2395 -0.81887 0.00003 C -1.04933 -0.37869 -2.20019 C -2.27639 0.27121 -2.20047 H -1.05057 -1.4542 -2.20019 H -2.33644 1.34343 -2.20049 H -3.1987 -0.2764 -2.20067 C 0.17913 0.26843 -2.19993 H 1.10022 -0.28077 -2.19972 H 0.24127 1.34038 -2.19992 The following ModRedundant input section has been read: B 6 14 F B 2 10 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0755 estimate D2E/DX2 ! ! R3 R(1,6) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.5456 estimate D2E/DX2 ! ! R5 R(1,10) 2.5972 estimate D2E/DX2 ! ! R6 R(1,12) 2.5873 estimate D2E/DX2 ! ! R7 R(1,14) 2.598 estimate D2E/DX2 ! ! R8 R(1,16) 2.5879 estimate D2E/DX2 ! ! R9 R(2,4) 1.0739 estimate D2E/DX2 ! ! R10 R(2,5) 1.0726 estimate D2E/DX2 ! ! R11 R(2,9) 2.5975 estimate D2E/DX2 ! ! R12 R(2,10) 2.2005 Frozen ! ! R13 R(2,12) 2.4565 estimate D2E/DX2 ! ! R14 R(2,13) 2.4439 estimate D2E/DX2 ! ! R15 R(4,9) 2.5876 estimate D2E/DX2 ! ! R16 R(4,10) 2.4565 estimate D2E/DX2 ! ! R17 R(5,10) 2.4442 estimate D2E/DX2 ! ! R18 R(6,7) 1.0724 estimate D2E/DX2 ! ! R19 R(6,8) 1.0738 estimate D2E/DX2 ! ! R20 R(6,9) 2.5977 estimate D2E/DX2 ! ! R21 R(6,14) 2.2 Frozen ! ! R22 R(6,15) 2.444 estimate D2E/DX2 ! ! R23 R(6,16) 2.4547 estimate D2E/DX2 ! ! R24 R(7,14) 2.4438 estimate D2E/DX2 ! ! R25 R(8,9) 2.5876 estimate D2E/DX2 ! ! R26 R(8,14) 2.4547 estimate D2E/DX2 ! ! R27 R(9,10) 1.3885 estimate D2E/DX2 ! ! R28 R(9,11) 1.0755 estimate D2E/DX2 ! ! R29 R(9,14) 1.3885 estimate D2E/DX2 ! ! R30 R(10,12) 1.0739 estimate D2E/DX2 ! ! R31 R(10,13) 1.0726 estimate D2E/DX2 ! ! R32 R(14,15) 1.0724 estimate D2E/DX2 ! ! R33 R(14,16) 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8416 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.3136 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.711 estimate D2E/DX2 ! ! A4 A(2,1,16) 121.338 estimate D2E/DX2 ! ! A5 A(3,1,6) 117.8448 estimate D2E/DX2 ! ! A6 A(3,1,9) 120.1954 estimate D2E/DX2 ! ! A7 A(3,1,10) 104.0466 estimate D2E/DX2 ! ! A8 A(3,1,12) 80.1673 estimate D2E/DX2 ! ! A9 A(3,1,14) 104.1076 estimate D2E/DX2 ! ! A10 A(3,1,16) 80.2399 estimate D2E/DX2 ! ! A11 A(6,1,10) 107.7252 estimate D2E/DX2 ! ! A12 A(6,1,12) 121.3111 estimate D2E/DX2 ! ! A13 A(9,1,12) 49.5164 estimate D2E/DX2 ! ! A14 A(9,1,16) 49.5017 estimate D2E/DX2 ! ! A15 A(10,1,14) 56.4134 estimate D2E/DX2 ! ! A16 A(10,1,16) 63.6759 estimate D2E/DX2 ! ! A17 A(12,1,14) 63.6831 estimate D2E/DX2 ! ! A18 A(12,1,16) 59.7463 estimate D2E/DX2 ! ! A19 A(1,2,4) 121.113 estimate D2E/DX2 ! ! A20 A(1,2,5) 121.3933 estimate D2E/DX2 ! ! A21 A(1,2,13) 115.7655 estimate D2E/DX2 ! ! A22 A(4,2,5) 117.4937 estimate D2E/DX2 ! ! A23 A(4,2,12) 116.2156 estimate D2E/DX2 ! ! A24 A(4,2,13) 76.2424 estimate D2E/DX2 ! ! A25 A(5,2,9) 122.0402 estimate D2E/DX2 ! ! A26 A(5,2,12) 75.6501 estimate D2E/DX2 ! ! A27 A(5,2,13) 77.6857 estimate D2E/DX2 ! ! A28 A(9,2,12) 50.2565 estimate D2E/DX2 ! ! A29 A(9,2,13) 50.4191 estimate D2E/DX2 ! ! A30 A(12,2,13) 43.9811 estimate D2E/DX2 ! ! A31 A(1,6,7) 121.4153 estimate D2E/DX2 ! ! A32 A(1,6,8) 121.0967 estimate D2E/DX2 ! ! A33 A(1,6,15) 115.8147 estimate D2E/DX2 ! ! A34 A(7,6,8) 117.488 estimate D2E/DX2 ! ! A35 A(7,6,9) 122.0465 estimate D2E/DX2 ! ! A36 A(7,6,15) 77.7349 estimate D2E/DX2 ! ! A37 A(7,6,16) 75.6199 estimate D2E/DX2 ! ! A38 A(8,6,15) 76.1428 estimate D2E/DX2 ! ! A39 A(8,6,16) 116.152 estimate D2E/DX2 ! ! A40 A(9,6,15) 50.4157 estimate D2E/DX2 ! ! A41 A(9,6,16) 50.2624 estimate D2E/DX2 ! ! A42 A(15,6,16) 43.9874 estimate D2E/DX2 ! ! A43 A(1,9,4) 49.5131 estimate D2E/DX2 ! ! A44 A(1,9,8) 49.5049 estimate D2E/DX2 ! ! A45 A(1,9,11) 120.1954 estimate D2E/DX2 ! ! A46 A(2,9,6) 56.4134 estimate D2E/DX2 ! ! A47 A(2,9,8) 63.6761 estimate D2E/DX2 ! ! A48 A(2,9,11) 104.045 estimate D2E/DX2 ! ! A49 A(2,9,14) 107.7356 estimate D2E/DX2 ! ! A50 A(4,9,6) 63.6829 estimate D2E/DX2 ! ! A51 A(4,9,8) 59.7463 estimate D2E/DX2 ! ! A52 A(4,9,11) 80.1685 estimate D2E/DX2 ! ! A53 A(4,9,14) 121.3209 estimate D2E/DX2 ! ! A54 A(6,9,10) 107.7006 estimate D2E/DX2 ! ! A55 A(6,9,11) 104.1092 estimate D2E/DX2 ! ! A56 A(8,9,10) 121.3283 estimate D2E/DX2 ! ! A57 A(8,9,11) 80.2388 estimate D2E/DX2 ! ! A58 A(10,9,11) 117.8416 estimate D2E/DX2 ! ! A59 A(10,9,14) 124.3136 estimate D2E/DX2 ! ! A60 A(11,9,14) 117.8448 estimate D2E/DX2 ! ! A61 A(1,10,4) 50.2598 estimate D2E/DX2 ! ! A62 A(1,10,5) 50.4205 estimate D2E/DX2 ! ! A63 A(1,10,13) 122.0306 estimate D2E/DX2 ! ! A64 A(4,10,5) 43.9788 estimate D2E/DX2 ! ! A65 A(4,10,12) 116.2145 estimate D2E/DX2 ! ! A66 A(4,10,13) 75.6377 estimate D2E/DX2 ! ! A67 A(5,10,9) 115.7768 estimate D2E/DX2 ! ! A68 A(5,10,12) 76.2429 estimate D2E/DX2 ! ! A69 A(5,10,13) 77.6744 estimate D2E/DX2 ! ! A70 A(9,10,12) 121.113 estimate D2E/DX2 ! ! A71 A(9,10,13) 121.3933 estimate D2E/DX2 ! ! A72 A(12,10,13) 117.4937 estimate D2E/DX2 ! ! A73 A(1,14,7) 50.4144 estimate D2E/DX2 ! ! A74 A(1,14,8) 50.2591 estimate D2E/DX2 ! ! A75 A(1,14,15) 122.0561 estimate D2E/DX2 ! ! A76 A(7,14,8) 43.9897 estimate D2E/DX2 ! ! A77 A(7,14,9) 115.8034 estimate D2E/DX2 ! ! A78 A(7,14,15) 77.7462 estimate D2E/DX2 ! ! A79 A(7,14,16) 76.1423 estimate D2E/DX2 ! ! A80 A(8,14,15) 75.6323 estimate D2E/DX2 ! ! A81 A(8,14,16) 116.1531 estimate D2E/DX2 ! ! A82 A(9,14,15) 121.4153 estimate D2E/DX2 ! ! A83 A(9,14,16) 121.0967 estimate D2E/DX2 ! ! A84 A(15,14,16) 117.488 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 90.9808 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 180.0 estimate D2E/DX2 ! ! D6 D(6,1,2,13) -89.0192 estimate D2E/DX2 ! ! D7 D(14,1,2,4) 62.7394 estimate D2E/DX2 ! ! D8 D(14,1,2,5) -117.2607 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -26.2798 estimate D2E/DX2 ! ! D10 D(16,1,2,4) 84.4249 estimate D2E/DX2 ! ! D11 D(16,1,2,5) -95.5752 estimate D2E/DX2 ! ! D12 D(16,1,2,13) -4.5943 estimate D2E/DX2 ! ! D13 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D14 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D15 D(2,1,6,15) 88.9152 estimate D2E/DX2 ! ! D16 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(3,1,6,15) -91.0848 estimate D2E/DX2 ! ! D19 D(10,1,6,7) 117.1945 estimate D2E/DX2 ! ! D20 D(10,1,6,8) -62.8055 estimate D2E/DX2 ! ! D21 D(10,1,6,15) 26.1097 estimate D2E/DX2 ! ! D22 D(12,1,6,7) 95.4662 estimate D2E/DX2 ! ! D23 D(12,1,6,8) -84.5338 estimate D2E/DX2 ! ! D24 D(12,1,6,15) 4.3814 estimate D2E/DX2 ! ! D25 D(3,1,9,4) -139.0799 estimate D2E/DX2 ! ! D26 D(3,1,9,8) 139.0911 estimate D2E/DX2 ! ! D27 D(3,1,9,11) -179.9216 estimate D2E/DX2 ! ! D28 D(12,1,9,4) -98.2348 estimate D2E/DX2 ! ! D29 D(12,1,9,8) 179.9362 estimate D2E/DX2 ! ! D30 D(12,1,9,11) -139.0765 estimate D2E/DX2 ! ! D31 D(16,1,9,4) 179.9362 estimate D2E/DX2 ! ! D32 D(16,1,9,8) 98.1072 estimate D2E/DX2 ! ! D33 D(16,1,9,11) 139.0945 estimate D2E/DX2 ! ! D34 D(3,1,10,4) -143.4157 estimate D2E/DX2 ! ! D35 D(3,1,10,5) -85.2107 estimate D2E/DX2 ! ! D36 D(3,1,10,13) -117.6592 estimate D2E/DX2 ! ! D37 D(6,1,10,4) 90.7503 estimate D2E/DX2 ! ! D38 D(6,1,10,5) 148.9553 estimate D2E/DX2 ! ! D39 D(6,1,10,13) 116.5068 estimate D2E/DX2 ! ! D40 D(14,1,10,4) 118.7987 estimate D2E/DX2 ! ! D41 D(14,1,10,5) 177.0037 estimate D2E/DX2 ! ! D42 D(14,1,10,13) 144.5551 estimate D2E/DX2 ! ! D43 D(16,1,10,4) 145.1717 estimate D2E/DX2 ! ! D44 D(16,1,10,5) -156.6233 estimate D2E/DX2 ! ! D45 D(16,1,10,13) 170.9281 estimate D2E/DX2 ! ! D46 D(2,1,14,7) -148.9559 estimate D2E/DX2 ! ! D47 D(2,1,14,8) -90.7327 estimate D2E/DX2 ! ! D48 D(2,1,14,15) -116.3868 estimate D2E/DX2 ! ! D49 D(3,1,14,7) 85.1865 estimate D2E/DX2 ! ! D50 D(3,1,14,8) 143.4097 estimate D2E/DX2 ! ! D51 D(3,1,14,15) 117.7556 estimate D2E/DX2 ! ! D52 D(10,1,14,7) -177.1405 estimate D2E/DX2 ! ! D53 D(10,1,14,8) -118.9173 estimate D2E/DX2 ! ! D54 D(10,1,14,15) -144.5714 estimate D2E/DX2 ! ! D55 D(12,1,14,7) 156.4784 estimate D2E/DX2 ! ! D56 D(12,1,14,8) -145.2984 estimate D2E/DX2 ! ! D57 D(12,1,14,15) -170.9525 estimate D2E/DX2 ! ! D58 D(5,2,9,6) 144.5509 estimate D2E/DX2 ! ! D59 D(5,2,9,8) 170.9271 estimate D2E/DX2 ! ! D60 D(5,2,9,11) -117.6606 estimate D2E/DX2 ! ! D61 D(5,2,9,14) 116.5007 estimate D2E/DX2 ! ! D62 D(12,2,9,6) 118.7931 estimate D2E/DX2 ! ! D63 D(12,2,9,8) 145.1693 estimate D2E/DX2 ! ! D64 D(12,2,9,11) -143.4183 estimate D2E/DX2 ! ! D65 D(12,2,9,14) 90.743 estimate D2E/DX2 ! ! D66 D(13,2,9,6) 177.0034 estimate D2E/DX2 ! ! D67 D(13,2,9,8) -156.6204 estimate D2E/DX2 ! ! D68 D(13,2,9,11) -85.2081 estimate D2E/DX2 ! ! D69 D(13,2,9,14) 148.9532 estimate D2E/DX2 ! ! D70 D(10,2,12,1) -112.3192 estimate D2E/DX2 ! ! D71 D(2,4,9,10) -57.7157 estimate D2E/DX2 ! ! D72 D(7,6,9,2) -144.5757 estimate D2E/DX2 ! ! D73 D(7,6,9,4) -170.9535 estimate D2E/DX2 ! ! D74 D(7,6,9,10) -116.3928 estimate D2E/DX2 ! ! D75 D(7,6,9,11) 117.7543 estimate D2E/DX2 ! ! D76 D(15,6,9,2) -177.1409 estimate D2E/DX2 ! ! D77 D(15,6,9,4) 156.4814 estimate D2E/DX2 ! ! D78 D(15,6,9,10) -148.958 estimate D2E/DX2 ! ! D79 D(15,6,9,11) 85.1891 estimate D2E/DX2 ! ! D80 D(16,6,9,2) -118.9229 estimate D2E/DX2 ! ! D81 D(16,6,9,4) -145.3007 estimate D2E/DX2 ! ! D82 D(16,6,9,10) -90.74 estimate D2E/DX2 ! ! D83 D(16,6,9,11) 143.407 estimate D2E/DX2 ! ! D84 D(14,6,16,1) 112.236 estimate D2E/DX2 ! ! D85 D(6,8,9,14) 57.8191 estimate D2E/DX2 ! ! D86 D(6,9,10,5) -26.2814 estimate D2E/DX2 ! ! D87 D(6,9,10,12) 62.7452 estimate D2E/DX2 ! ! D88 D(6,9,10,13) -117.2549 estimate D2E/DX2 ! ! D89 D(8,9,10,5) -4.5944 estimate D2E/DX2 ! ! D90 D(8,9,10,12) 84.4322 estimate D2E/DX2 ! ! D91 D(8,9,10,13) -95.5679 estimate D2E/DX2 ! ! D92 D(11,9,10,5) 90.9735 estimate D2E/DX2 ! ! D93 D(11,9,10,12) -180.0 estimate D2E/DX2 ! ! D94 D(11,9,10,13) 0.0 estimate D2E/DX2 ! ! D95 D(14,9,10,5) -89.0265 estimate D2E/DX2 ! ! D96 D(14,9,10,12) 0.0 estimate D2E/DX2 ! ! D97 D(14,9,10,13) 180.0 estimate D2E/DX2 ! ! D98 D(2,9,14,7) 26.1081 estimate D2E/DX2 ! ! D99 D(2,9,14,15) 117.2003 estimate D2E/DX2 ! ! D100 D(2,9,14,16) -62.7997 estimate D2E/DX2 ! ! D101 D(4,9,14,7) 4.3813 estimate D2E/DX2 ! ! D102 D(4,9,14,15) 95.4734 estimate D2E/DX2 ! ! D103 D(4,9,14,16) -84.5266 estimate D2E/DX2 ! ! D104 D(10,9,14,7) 88.9078 estimate D2E/DX2 ! ! D105 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D106 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D107 D(11,9,14,7) -91.0922 estimate D2E/DX2 ! ! D108 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D109 D(11,9,14,16) 180.0 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 -1.049180 0.901639 0.000000 2 6 0 -2.276960 0.253112 -0.000013 3 1 0 -1.049216 1.977155 -0.000007 4 1 0 -2.338207 -0.819039 -0.000006 5 1 0 -3.198657 0.801751 -0.000029 6 6 0 0.178560 0.253150 0.000022 7 1 0 1.100259 0.801326 0.000030 8 1 0 0.239505 -0.818869 0.000030 9 6 0 -1.049334 -0.378688 -2.200193 10 6 0 -2.276389 0.271209 -2.200470 11 1 0 -1.050570 -1.454203 -2.200186 12 1 0 -2.336439 1.343428 -2.200491 13 1 0 -3.198698 -0.276400 -2.200671 14 6 0 0.179129 0.268430 -2.199925 15 1 0 1.100217 -0.280774 -2.199717 16 1 0 0.241271 1.340381 -2.199919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388536 0.000000 3 H 1.075516 2.116526 0.000000 4 H 2.149959 1.073899 3.078993 0.000000 5 H 2.151797 1.072628 2.449831 1.835029 0.000000 6 C 1.388482 2.455520 2.116513 2.735636 3.421484 7 H 2.151779 3.421425 2.450065 3.801136 4.298917 8 H 2.149619 2.735277 3.078726 2.577712 3.800969 9 C 2.545602 2.597505 3.223479 2.587649 3.294503 10 C 2.597220 2.200531 3.042736 2.456522 2.444175 11 H 3.223479 3.042979 4.076151 2.627210 3.813699 12 H 2.587348 2.456507 2.626915 3.085189 2.424637 13 H 3.294109 2.443948 3.813359 2.424423 2.450558 14 C 2.597955 3.297305 3.044374 3.515567 4.066130 15 H 3.294960 4.065594 3.815367 4.117185 4.948818 16 H 2.587934 3.516139 2.628774 4.019505 4.118585 6 7 8 9 10 6 C 0.000000 7 H 1.072393 0.000000 8 H 1.073751 1.834647 0.000000 9 C 2.597669 3.294566 2.587634 0.000000 10 C 3.296856 4.065093 3.515707 1.388536 0.000000 11 H 3.044130 3.815027 2.628478 1.075516 2.116526 12 H 3.515136 4.116681 4.019118 2.149959 1.073899 13 H 4.065629 4.948294 4.118082 2.151797 1.072628 14 C 2.200000 2.443821 2.454724 1.388482 2.455520 15 H 2.444049 2.451494 2.422655 2.151779 3.421425 16 H 2.454739 2.422441 3.082555 2.149618 2.735277 11 12 13 14 15 11 H 0.000000 12 H 3.078993 0.000000 13 H 2.449831 1.835029 0.000000 14 C 2.116513 2.735636 3.421484 0.000000 15 H 2.450065 3.801136 4.298917 1.072393 0.000000 16 H 3.078726 2.577712 3.800969 1.073751 1.834647 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 -0.003148 -1.216754 0.373525 2 6 0 -1.230232 -1.066603 -0.258733 3 1 0 -0.004331 -1.461064 1.420925 4 1 0 -1.290334 -0.822917 -1.302889 5 1 0 -2.152512 -1.189102 0.275049 6 6 0 1.225281 -1.072281 -0.257327 7 1 0 2.146393 -1.198929 0.277033 8 1 0 1.287370 -0.828907 -1.301287 9 6 0 0.002702 1.216755 -0.373525 10 6 0 -1.225042 1.072209 0.258756 11 1 0 0.002614 1.461068 -1.420925 12 1 0 -1.286237 0.828799 1.302914 13 1 0 -2.146764 1.198917 -0.275008 14 6 0 1.230471 1.066674 0.257303 15 1 0 2.152141 1.189116 -0.277074 16 1 0 1.291468 0.823019 1.301263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787224 4.1771580 2.5152891 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 231.8852862701 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) = -231.569865978 A.U. after 11 cycles Convg = 0.4853D-08 -V/T = 2.0016 ********************************************************************** 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 -- -11.17147 -11.17075 -11.17045 -11.17021 -11.15375 Alpha occ. eigenvalues -- -11.15328 -1.10055 -1.02554 -0.95351 -0.87118 Alpha occ. eigenvalues -- -0.76160 -0.75725 -0.65322 -0.63749 -0.61580 Alpha occ. eigenvalues -- -0.58165 -0.54215 -0.51641 -0.50093 -0.49983 Alpha occ. eigenvalues -- -0.48880 -0.28610 -0.28156 Alpha virt. eigenvalues -- 0.13662 0.19246 0.26756 0.27404 0.27921 Alpha virt. eigenvalues -- 0.29502 0.33492 0.33618 0.37088 0.37265 Alpha virt. eigenvalues -- 0.38452 0.38785 0.42746 0.52809 0.55709 Alpha virt. eigenvalues -- 0.57344 0.61322 0.89001 0.90273 0.90383 Alpha virt. eigenvalues -- 0.94756 0.95923 1.00485 1.04842 1.04947 Alpha virt. eigenvalues -- 1.06086 1.08974 1.13081 1.14012 1.18302 Alpha virt. eigenvalues -- 1.22460 1.29361 1.30539 1.32648 1.34821 Alpha virt. eigenvalues -- 1.35547 1.37449 1.41876 1.42338 1.42852 Alpha virt. eigenvalues -- 1.48616 1.55447 1.60325 1.64663 1.72714 Alpha virt. eigenvalues -- 1.80439 1.83102 2.14357 2.20033 2.26161 Alpha virt. eigenvalues -- 2.74888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357111 0.462353 0.404897 -0.050690 -0.046361 0.462262 2 C 0.462353 5.355795 -0.038655 0.398975 0.392196 -0.094176 3 H 0.404897 -0.038655 0.453927 0.001850 -0.001328 -0.038650 4 H -0.050690 0.398975 0.001850 0.459818 -0.020497 0.001761 5 H -0.046361 0.392196 -0.001328 -0.020497 0.453779 0.002387 6 C 0.462262 -0.094176 -0.038650 0.001761 0.002387 5.356084 7 H -0.046335 0.002385 -0.001326 0.000008 -0.000045 0.392236 8 H -0.050737 0.001760 0.001852 0.001383 0.000008 0.399026 9 C -0.115277 -0.060819 0.000943 -0.003632 0.000821 -0.060816 10 C -0.060866 0.044973 0.000438 -0.012854 -0.006416 -0.015672 11 H 0.000943 0.000439 0.000006 0.000632 -0.000001 0.000444 12 H -0.003637 -0.012857 0.000632 0.000848 -0.000517 0.000455 13 H 0.000820 -0.006420 -0.000001 -0.000518 -0.000862 0.000080 14 C -0.060769 -0.015648 0.000444 0.000454 0.000080 0.044966 15 H 0.000825 0.000080 -0.000001 -0.000002 0.000000 -0.006429 16 H -0.003639 0.000454 0.000631 0.000010 -0.000002 -0.012907 7 8 9 10 11 12 1 C -0.046335 -0.050737 -0.115277 -0.060866 0.000943 -0.003637 2 C 0.002385 0.001760 -0.060819 0.044973 0.000439 -0.012857 3 H -0.001326 0.001852 0.000943 0.000438 0.000006 0.000632 4 H 0.000008 0.001383 -0.003632 -0.012854 0.000632 0.000848 5 H -0.000045 0.000008 0.000821 -0.006416 -0.000001 -0.000517 6 C 0.392236 0.399026 -0.060816 -0.015672 0.000444 0.000455 7 H 0.453740 -0.020507 0.000824 0.000080 -0.000001 -0.000002 8 H -0.020507 0.459878 -0.003644 0.000455 0.000631 0.000010 9 C 0.000824 -0.003644 5.357111 0.462367 0.404897 -0.050692 10 C 0.000080 0.000455 0.462367 5.355866 -0.038653 0.398981 11 H -0.000001 0.000631 0.404897 -0.038653 0.453927 0.001850 12 H -0.000002 0.000010 -0.050692 0.398981 0.001850 0.459830 13 H 0.000000 -0.000002 -0.046361 0.392201 -0.001328 -0.020496 14 C -0.006434 -0.012910 0.462248 -0.094177 -0.038652 0.001760 15 H -0.000859 -0.000525 -0.046335 0.002385 -0.001326 0.000008 16 H -0.000526 0.000854 -0.050735 0.001761 0.001852 0.001383 13 14 15 16 1 C 0.000820 -0.060769 0.000825 -0.003639 2 C -0.006420 -0.015648 0.000080 0.000454 3 H -0.000001 0.000444 -0.000001 0.000631 4 H -0.000518 0.000454 -0.000002 0.000010 5 H -0.000862 0.000080 0.000000 -0.000002 6 C 0.000080 0.044966 -0.006429 -0.012907 7 H 0.000000 -0.006434 -0.000859 -0.000526 8 H -0.000002 -0.012910 -0.000525 0.000854 9 C -0.046361 0.462248 -0.046335 -0.050735 10 C 0.392201 -0.094177 0.002385 0.001761 11 H -0.001328 -0.038652 -0.001326 0.001852 12 H -0.020496 0.001760 0.000008 0.001383 13 H 0.453784 0.002387 -0.000045 0.000008 14 C 0.002387 5.356013 0.392231 0.399019 15 H -0.000045 0.392231 0.453735 -0.020508 16 H 0.000008 0.399019 -0.020508 0.459865 Mulliken atomic charges: 1 1 C -0.250900 2 C -0.430835 3 H 0.214342 4 H 0.222455 5 H 0.226758 6 C -0.431049 7 H 0.226762 8 H 0.222467 9 C -0.250900 10 C -0.430870 11 H 0.214342 12 H 0.222444 13 H 0.226754 14 C -0.431013 15 H 0.226766 16 H 0.222478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036558 2 C 0.018379 6 C 0.018180 9 C -0.036558 10 C 0.018328 14 C 0.018231 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 565.1610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 0.0000 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9471 YY= -47.2838 ZZ= -36.1483 XY= -0.0270 XZ= -0.0038 YZ= -1.8349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5126 YY= -7.8241 ZZ= 3.3114 XY= -0.0270 XZ= -0.0038 YZ= -1.8349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0052 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0010 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.7924 YYYY= -395.5894 ZZZZ= -91.4950 XXXY= -0.1039 XXXZ= -0.0368 YYYX= -0.1237 YYYZ= -8.6581 ZZZX= -0.0077 ZZZY= -3.7732 XXYY= -116.4135 XXZZ= -69.9495 YYZZ= -73.2984 XXYZ= -5.3711 YYXZ= 0.0050 ZZXY= -0.0131 N-N= 2.318852862701D+02 E-N=-1.001978978411D+03 KE= 2.311956663312D+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 -0.000032551 -0.002763699 0.079572262 2 6 0.020122013 0.014046878 -0.034827641 3 1 -0.000004341 0.000102192 -0.000670159 4 1 -0.000902679 0.002506400 0.013524203 5 1 0.000621141 -0.000351463 0.010598357 6 6 -0.020195114 0.013861732 -0.034847064 7 1 -0.000489521 -0.000236397 0.010605154 8 1 0.000919153 0.002391261 0.013600641 9 6 -0.000024583 0.002763730 -0.079572303 10 6 0.020077226 -0.014073682 0.034819059 11 1 -0.000003787 -0.000102184 0.000670165 12 1 -0.000903356 -0.002506467 -0.013526167 13 1 0.000624147 0.000350742 -0.010608107 14 6 -0.020239726 -0.013834803 0.034855616 15 1 -0.000486646 0.000236969 -0.010595350 16 1 0.000918627 -0.002391210 -0.013598665 ------------------------------------------------------------------- Cartesian Forces: Max 0.079572303 RMS 0.020992533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013697154 RMS 0.003527880 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02018 0.02054 0.02477 0.02930 0.03676 Eigenvalues --- 0.03765 0.03961 0.04091 0.04215 0.04486 Eigenvalues --- 0.04734 0.04784 0.04814 0.05263 0.05482 Eigenvalues --- 0.05543 0.05619 0.06233 0.06368 0.06643 Eigenvalues --- 0.06777 0.08292 0.08878 0.09475 0.09924 Eigenvalues --- 0.10169 0.25323 0.25413 0.26207 0.26398 Eigenvalues --- 0.27838 0.28958 0.29778 0.29949 0.31640 Eigenvalues --- 0.32275 0.32313 0.32676 0.36542 0.36542 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.27958544D-02 EMin= 2.01780792D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.01266479 RMS(Int)= 0.00033040 Iteration 2 RMS(Cart)= 0.00019685 RMS(Int)= 0.00026358 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026358 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00005160 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00005554 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00006351 Iteration 4 RMS(Cart)= 0.00000647 RMS(Int)= 0.00007203 Iteration 5 RMS(Cart)= 0.00000519 RMS(Int)= 0.00007980 Iteration 6 RMS(Cart)= 0.00000416 RMS(Int)= 0.00008647 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00009204 Iteration 8 RMS(Cart)= 0.00000268 RMS(Int)= 0.00009662 Iteration 9 RMS(Cart)= 0.00000215 RMS(Int)= 0.00010037 Iteration 10 RMS(Cart)= 0.00000172 RMS(Int)= 0.00010341 Iteration 11 RMS(Cart)= 0.00000138 RMS(Int)= 0.00010587 Iteration 12 RMS(Cart)= 0.00000111 RMS(Int)= 0.00010786 Iteration 13 RMS(Cart)= 0.00000089 RMS(Int)= 0.00010946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 -0.01361 0.00000 -0.02450 -0.02415 2.59980 R2 2.03243 0.00010 0.00000 0.00020 0.00020 2.03263 R3 2.62385 -0.01357 0.00000 -0.02440 -0.02405 2.59980 R4 4.81049 0.01348 0.00000 0.13163 0.13099 4.94148 R5 4.90803 0.00083 0.00000 0.05666 0.05633 4.96437 R6 4.88938 0.00324 0.00000 0.07864 0.07823 4.96761 R7 4.90942 0.00081 0.00000 0.05644 0.05611 4.96553 R8 4.89049 0.00326 0.00000 0.07880 0.07839 4.96888 R9 2.02937 -0.00068 0.00000 0.00064 0.00064 2.03001 R10 2.02697 -0.00252 0.00000 -0.00344 -0.00340 2.02357 R11 4.90857 0.00092 0.00000 0.05658 0.05625 4.96483 R12 4.15840 0.00005 0.00000 0.00000 0.00004 4.15844 R13 4.64213 -0.00131 0.00000 0.00724 0.00690 4.64902 R14 4.61839 0.00375 0.00000 0.03772 0.03747 4.65586 R15 4.88995 0.00317 0.00000 0.07846 0.07807 4.96802 R16 4.64215 -0.00128 0.00000 0.00720 0.00688 4.64904 R17 4.61882 0.00380 0.00000 0.03768 0.03743 4.65625 R18 2.02653 -0.00239 0.00000 -0.00312 -0.00309 2.02344 R19 2.02909 -0.00064 0.00000 0.00077 0.00078 2.02987 R20 4.90888 0.00092 0.00000 0.05659 0.05626 4.96514 R21 4.15740 0.00004 0.00000 0.00000 0.00003 4.15743 R22 4.61858 0.00376 0.00000 0.03768 0.03744 4.65602 R23 4.63878 -0.00126 0.00000 0.00773 0.00739 4.64618 R24 4.61815 0.00382 0.00000 0.03776 0.03751 4.65566 R25 4.88992 0.00321 0.00000 0.07882 0.07843 4.96835 R26 4.63876 -0.00123 0.00000 0.00768 0.00736 4.64612 R27 2.62395 -0.01370 0.00000 -0.02452 -0.02416 2.59979 R28 2.03243 0.00010 0.00000 0.00020 0.00020 2.03263 R29 2.62385 -0.01365 0.00000 -0.02442 -0.02406 2.59979 R30 2.02937 -0.00067 0.00000 0.00065 0.00063 2.03001 R31 2.02697 -0.00248 0.00000 -0.00344 -0.00341 2.02356 R32 2.02653 -0.00234 0.00000 -0.00311 -0.00308 2.02345 R33 2.02909 -0.00063 0.00000 0.00079 0.00078 2.02987 A1 2.05672 0.00141 0.00000 0.00044 0.00022 2.05695 A2 2.16968 -0.00282 0.00000 -0.00095 -0.00224 2.16744 A3 1.87991 -0.00623 0.00000 -0.03488 -0.03495 1.84496 A4 2.11775 -0.00573 0.00000 -0.03973 -0.03964 2.07811 A5 2.05678 0.00141 0.00000 0.00051 0.00030 2.05708 A6 2.09781 -0.00088 0.00000 -0.01048 -0.01025 2.08755 A7 1.81596 0.00126 0.00000 0.00406 0.00396 1.81991 A8 1.39918 0.00160 0.00000 0.00979 0.00961 1.40879 A9 1.81702 0.00125 0.00000 0.00399 0.00389 1.82091 A10 1.40045 0.00159 0.00000 0.00969 0.00951 1.40996 A11 1.88016 -0.00625 0.00000 -0.03494 -0.03501 1.84515 A12 2.11728 -0.00575 0.00000 -0.03974 -0.03965 2.07763 A13 0.86422 -0.00346 0.00000 -0.02171 -0.02128 0.84294 A14 0.86397 -0.00344 0.00000 -0.02163 -0.02121 0.84276 A15 0.98460 -0.00659 0.00000 -0.02264 -0.02246 0.96214 A16 1.11135 -0.00557 0.00000 -0.02190 -0.02163 1.08972 A17 1.11148 -0.00557 0.00000 -0.02193 -0.02167 1.08981 A18 1.04277 -0.00482 0.00000 -0.01810 -0.01783 1.02494 A19 2.11382 0.00385 0.00000 0.01173 0.01105 2.12487 A20 2.11871 -0.00132 0.00000 0.00142 0.00065 2.11936 A21 2.02049 0.00265 0.00000 0.02662 0.02675 2.04724 A22 2.05065 -0.00253 0.00000 -0.01315 -0.01358 2.03707 A23 2.02834 -0.00086 0.00000 0.00194 0.00165 2.02999 A24 1.33068 -0.00090 0.00000 0.00242 0.00235 1.33303 A25 2.13000 -0.00070 0.00000 0.00843 0.00840 2.13840 A26 1.32034 0.00152 0.00000 0.01662 0.01665 1.33699 A27 1.35587 0.00283 0.00000 0.02047 0.02038 1.37625 A28 0.87714 -0.00194 0.00000 -0.00883 -0.00889 0.86825 A29 0.87998 -0.00415 0.00000 -0.01505 -0.01495 0.86503 A30 0.76761 -0.00149 0.00000 -0.00767 -0.00772 0.75990 A31 2.11910 -0.00133 0.00000 0.00125 0.00047 2.11956 A32 2.11354 0.00386 0.00000 0.01184 0.01116 2.12470 A33 2.02135 0.00268 0.00000 0.02660 0.02673 2.04808 A34 2.05055 -0.00252 0.00000 -0.01309 -0.01352 2.03703 A35 2.13011 -0.00070 0.00000 0.00842 0.00839 2.13851 A36 1.35673 0.00280 0.00000 0.02046 0.02038 1.37711 A37 1.31982 0.00151 0.00000 0.01656 0.01659 1.33640 A38 1.32894 -0.00090 0.00000 0.00255 0.00249 1.33143 A39 2.02724 -0.00084 0.00000 0.00213 0.00184 2.02907 A40 0.87992 -0.00411 0.00000 -0.01501 -0.01491 0.86501 A41 0.87724 -0.00192 0.00000 -0.00881 -0.00886 0.86839 A42 0.76773 -0.00146 0.00000 -0.00761 -0.00766 0.76006 A43 0.86417 -0.00349 0.00000 -0.02170 -0.02128 0.84289 A44 0.86402 -0.00347 0.00000 -0.02166 -0.02123 0.84279 A45 2.09781 -0.00086 0.00000 -0.01048 -0.01026 2.08755 A46 0.98460 -0.00655 0.00000 -0.02263 -0.02245 0.96215 A47 1.11136 -0.00559 0.00000 -0.02191 -0.02165 1.08971 A48 1.81593 0.00128 0.00000 0.00406 0.00397 1.81990 A49 1.88034 -0.00627 0.00000 -0.03498 -0.03506 1.84528 A50 1.11148 -0.00560 0.00000 -0.02194 -0.02168 1.08980 A51 1.04277 -0.00491 0.00000 -0.01812 -0.01786 1.02491 A52 1.39920 0.00162 0.00000 0.00978 0.00961 1.40881 A53 2.11745 -0.00581 0.00000 -0.03979 -0.03970 2.07775 A54 1.87973 -0.00625 0.00000 -0.03485 -0.03493 1.84480 A55 1.81705 0.00127 0.00000 0.00399 0.00389 1.82094 A56 2.11758 -0.00579 0.00000 -0.03972 -0.03963 2.07795 A57 1.40043 0.00160 0.00000 0.00969 0.00952 1.40995 A58 2.05672 0.00144 0.00000 0.00045 0.00024 2.05696 A59 2.16968 -0.00289 0.00000 -0.00098 -0.00227 2.16741 A60 2.05678 0.00145 0.00000 0.00053 0.00032 2.05710 A61 0.87720 -0.00197 0.00000 -0.00885 -0.00891 0.86829 A62 0.88000 -0.00412 0.00000 -0.01505 -0.01495 0.86506 A63 2.12984 -0.00071 0.00000 0.00844 0.00841 2.13825 A64 0.76758 -0.00147 0.00000 -0.00765 -0.00770 0.75987 A65 2.02833 -0.00089 0.00000 0.00196 0.00166 2.02999 A66 1.32013 0.00155 0.00000 0.01665 0.01668 1.33680 A67 2.02069 0.00270 0.00000 0.02660 0.02673 2.04741 A68 1.33069 -0.00097 0.00000 0.00242 0.00235 1.33304 A69 1.35567 0.00280 0.00000 0.02049 0.02040 1.37608 A70 2.11382 0.00405 0.00000 0.01179 0.01111 2.12494 A71 2.11871 -0.00137 0.00000 0.00140 0.00062 2.11933 A72 2.05065 -0.00268 0.00000 -0.01319 -0.01362 2.03703 A73 0.87990 -0.00408 0.00000 -0.01499 -0.01490 0.86500 A74 0.87719 -0.00195 0.00000 -0.00881 -0.00886 0.86833 A75 2.13028 -0.00071 0.00000 0.00840 0.00837 2.13865 A76 0.76777 -0.00144 0.00000 -0.00761 -0.00766 0.76011 A77 2.02115 0.00273 0.00000 0.02666 0.02678 2.04793 A78 1.35693 0.00277 0.00000 0.02043 0.02035 1.37727 A79 1.32893 -0.00097 0.00000 0.00256 0.00249 1.33142 A80 1.32003 0.00153 0.00000 0.01654 0.01657 1.33660 A81 2.02725 -0.00086 0.00000 0.00216 0.00186 2.02911 A82 2.11910 -0.00138 0.00000 0.00122 0.00044 2.11953 A83 2.11354 0.00406 0.00000 0.01193 0.01125 2.12478 A84 2.05055 -0.00268 0.00000 -0.01314 -0.01358 2.03697 D1 -3.14159 0.00215 0.00000 0.01864 0.01894 -3.12266 D2 0.00000 -0.00470 0.00000 -0.04899 -0.04920 -0.04920 D3 1.58792 -0.00011 0.00000 -0.00580 -0.00583 1.58209 D4 0.00000 0.00843 0.00000 0.08267 0.08327 0.08327 D5 3.14159 0.00159 0.00000 0.01505 0.01513 -3.12646 D6 -1.55368 0.00617 0.00000 0.05824 0.05850 -1.49517 D7 1.09501 0.00437 0.00000 0.03965 0.03975 1.13476 D8 -2.04659 -0.00247 0.00000 -0.02798 -0.02839 -2.07497 D9 -0.45867 0.00211 0.00000 0.01521 0.01498 -0.44369 D10 1.47349 0.00252 0.00000 0.02909 0.02962 1.50312 D11 -1.66810 -0.00433 0.00000 -0.03853 -0.03851 -1.70661 D12 -0.08019 0.00026 0.00000 0.00466 0.00486 -0.07533 D13 3.14159 -0.00159 0.00000 -0.01503 -0.01512 3.12647 D14 0.00000 -0.00843 0.00000 -0.08279 -0.08339 -0.08339 D15 1.55186 -0.00615 0.00000 -0.05817 -0.05844 1.49342 D16 0.00000 0.00470 0.00000 0.04901 0.04922 0.04922 D17 3.14159 -0.00215 0.00000 -0.01876 -0.01905 3.12254 D18 -1.58973 0.00013 0.00000 0.00586 0.00590 -1.58383 D19 2.04543 0.00248 0.00000 0.02810 0.02851 2.07393 D20 -1.09616 -0.00437 0.00000 -0.03966 -0.03976 -1.13593 D21 0.45570 -0.00209 0.00000 -0.01505 -0.01481 0.44089 D22 1.66620 0.00435 0.00000 0.03877 0.03874 1.70493 D23 -1.47539 -0.00250 0.00000 -0.02900 -0.02953 -1.50493 D24 0.07647 -0.00022 0.00000 -0.00438 -0.00458 0.07189 D25 -2.42740 -0.00113 0.00000 0.00240 0.00249 -2.42491 D26 2.42760 0.00113 0.00000 -0.00234 -0.00243 2.42516 D27 -3.14022 0.00000 0.00000 -0.00001 -0.00002 -3.14024 D28 -1.71452 -0.00222 0.00000 0.00481 0.00500 -1.70952 D29 3.14048 0.00005 0.00000 0.00007 0.00007 3.14055 D30 -2.42734 -0.00108 0.00000 0.00239 0.00249 -2.42485 D31 3.14048 -0.00005 0.00000 0.00004 0.00004 3.14052 D32 1.71229 0.00221 0.00000 -0.00470 -0.00489 1.70741 D33 2.42766 0.00108 0.00000 -0.00237 -0.00247 2.42519 D34 -2.50308 -0.00051 0.00000 0.00229 0.00235 -2.50072 D35 -1.48721 0.00028 0.00000 0.00279 0.00282 -1.48439 D36 -2.05354 0.00084 0.00000 0.00413 0.00419 -2.04935 D37 1.58389 0.00047 0.00000 0.01819 0.01814 1.60203 D38 2.59976 0.00126 0.00000 0.01870 0.01860 2.61837 D39 2.03343 0.00183 0.00000 0.02003 0.01998 2.05340 D40 2.07343 -0.00016 0.00000 0.00369 0.00382 2.07725 D41 3.08930 0.00063 0.00000 0.00419 0.00429 3.09358 D42 2.52296 0.00120 0.00000 0.00553 0.00566 2.52862 D43 2.53372 0.00075 0.00000 0.00259 0.00282 2.53654 D44 -2.73359 0.00154 0.00000 0.00309 0.00328 -2.73031 D45 2.98326 0.00211 0.00000 0.00443 0.00465 2.98791 D46 -2.59977 -0.00128 0.00000 -0.01883 -0.01873 -2.61850 D47 -1.58358 -0.00047 0.00000 -0.01830 -0.01825 -1.60183 D48 -2.03133 -0.00182 0.00000 -0.02003 -0.01997 -2.05130 D49 1.48678 -0.00029 0.00000 -0.00278 -0.00280 1.48398 D50 2.50297 0.00052 0.00000 -0.00225 -0.00232 2.50065 D51 2.05522 -0.00083 0.00000 -0.00398 -0.00404 2.05118 D52 -3.09169 -0.00064 0.00000 -0.00412 -0.00421 -3.09589 D53 -2.07550 0.00017 0.00000 -0.00359 -0.00372 -2.07922 D54 -2.52325 -0.00118 0.00000 -0.00532 -0.00545 -2.52869 D55 2.73106 -0.00154 0.00000 -0.00299 -0.00318 2.72789 D56 -2.53594 -0.00073 0.00000 -0.00246 -0.00269 -2.53863 D57 -2.98368 -0.00208 0.00000 -0.00419 -0.00442 -2.98810 D58 2.52289 0.00120 0.00000 0.00556 0.00568 2.52857 D59 2.98324 0.00213 0.00000 0.00445 0.00468 2.98792 D60 -2.05356 0.00087 0.00000 0.00415 0.00421 -2.04936 D61 2.03332 0.00181 0.00000 0.02006 0.02000 2.05332 D62 2.07333 -0.00013 0.00000 0.00372 0.00385 2.07718 D63 2.53368 0.00079 0.00000 0.00261 0.00284 2.53652 D64 -2.50312 -0.00047 0.00000 0.00231 0.00237 -2.50075 D65 1.58376 0.00047 0.00000 0.01822 0.01817 1.60193 D66 3.08929 0.00063 0.00000 0.00420 0.00429 3.09358 D67 -2.73354 0.00156 0.00000 0.00309 0.00328 -2.73026 D68 -1.48716 0.00029 0.00000 0.00279 0.00281 -1.48435 D69 2.59972 0.00124 0.00000 0.01870 0.01860 2.61833 D70 -1.96034 -0.00039 0.00000 -0.00306 -0.00276 -1.96310 D71 -1.00733 -0.00037 0.00000 0.00206 0.00170 -1.00563 D72 -2.52332 -0.00118 0.00000 -0.00533 -0.00545 -2.52877 D73 -2.98370 -0.00210 0.00000 -0.00421 -0.00444 -2.98814 D74 -2.03144 -0.00180 0.00000 -0.02001 -0.01995 -2.05139 D75 2.05520 -0.00085 0.00000 -0.00400 -0.00406 2.05114 D76 -3.09169 -0.00064 0.00000 -0.00412 -0.00420 -3.09589 D77 2.73111 -0.00156 0.00000 -0.00300 -0.00319 2.72792 D78 -2.59981 -0.00125 0.00000 -0.01880 -0.01871 -2.61851 D79 1.48683 -0.00030 0.00000 -0.00279 -0.00281 1.48402 D80 -2.07560 0.00014 0.00000 -0.00359 -0.00372 -2.07932 D81 -2.53598 -0.00078 0.00000 -0.00248 -0.00271 -2.53869 D82 -1.58371 -0.00047 0.00000 -0.01828 -0.01823 -1.60194 D83 2.50292 0.00048 0.00000 -0.00226 -0.00233 2.50059 D84 1.95889 0.00038 0.00000 0.00304 0.00274 1.96163 D85 1.00913 0.00036 0.00000 -0.00218 -0.00182 1.00732 D86 -0.45870 0.00204 0.00000 0.01518 0.01495 -0.44374 D87 1.09511 0.00433 0.00000 0.03964 0.03973 1.13484 D88 -2.04648 -0.00252 0.00000 -0.02800 -0.02841 -2.07489 D89 -0.08019 0.00021 0.00000 0.00463 0.00483 -0.07536 D90 1.47362 0.00250 0.00000 0.02909 0.02961 1.50323 D91 -1.66797 -0.00435 0.00000 -0.03856 -0.03853 -1.70651 D92 1.58779 -0.00016 0.00000 -0.00580 -0.00583 1.58196 D93 -3.14159 0.00214 0.00000 0.01866 0.01895 -3.12264 D94 0.00000 -0.00471 0.00000 -0.04898 -0.04919 -0.04919 D95 -1.55381 0.00615 0.00000 0.05825 0.05852 -1.49529 D96 0.00000 0.00845 0.00000 0.08271 0.08330 0.08330 D97 3.14159 0.00160 0.00000 0.01507 0.01515 -3.12644 D98 0.45567 -0.00202 0.00000 -0.01502 -0.01478 0.44089 D99 2.04553 0.00252 0.00000 0.02811 0.02851 2.07404 D100 -1.09606 -0.00434 0.00000 -0.03971 -0.03980 -1.13587 D101 0.07647 -0.00017 0.00000 -0.00436 -0.00456 0.07191 D102 1.66633 0.00437 0.00000 0.03877 0.03873 1.70506 D103 -1.47527 -0.00249 0.00000 -0.02905 -0.02958 -1.50485 D104 1.55173 -0.00613 0.00000 -0.05814 -0.05840 1.49333 D105 3.14159 -0.00159 0.00000 -0.01502 -0.01511 3.12648 D106 0.00000 -0.00845 0.00000 -0.08284 -0.08342 -0.08342 D107 -1.58986 0.00017 0.00000 0.00591 0.00595 -1.58391 D108 0.00000 0.00471 0.00000 0.04904 0.04924 0.04924 D109 3.14159 -0.00215 0.00000 -0.01878 -0.01907 3.12252 Item Value Threshold Converged? Maximum Force 0.013690 0.000450 NO RMS Force 0.003544 0.000300 NO Maximum Displacement 0.071587 0.001800 NO RMS Displacement 0.012711 0.001200 NO Predicted change in Energy=-1.261940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049179 0.906623 0.037105 2 6 0 -2.264963 0.263819 0.000022 3 1 0 -1.049213 1.982243 0.037875 4 1 0 -2.338400 -0.807809 0.014348 5 1 0 -3.186009 0.809744 0.017627 6 6 0 0.166562 0.263738 0.000069 7 1 0 1.087695 0.809380 0.017708 8 1 0 0.239744 -0.807830 0.014515 9 6 0 -1.049359 -0.383680 -2.237300 10 6 0 -2.264422 0.260493 -2.200525 11 1 0 -1.050590 -1.459299 -2.238068 12 1 0 -2.336716 1.332194 -2.214881 13 1 0 -3.186062 -0.284418 -2.218355 14 6 0 0.167074 0.257870 -2.199942 15 1 0 1.087602 -0.288811 -2.217358 16 1 0 0.241525 1.329351 -2.214386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375756 0.000000 3 H 1.075621 2.105342 0.000000 4 H 2.145201 1.074236 3.073588 0.000000 5 H 2.139114 1.070826 2.437429 1.826179 0.000000 6 C 1.375753 2.431525 2.105421 2.724565 3.396787 7 H 2.139173 3.396803 2.437702 3.788594 4.273704 8 H 2.145036 2.724371 3.073510 2.578144 3.788448 9 C 2.614919 2.627272 3.282379 2.628961 3.327796 10 C 2.627031 2.200550 3.074344 2.460164 2.463980 11 H 3.282378 3.074555 4.126031 2.675122 3.846652 12 H 2.628746 2.460157 2.674909 3.090159 2.445065 13 H 3.327453 2.463774 3.846355 2.444879 2.489338 14 C 2.627647 3.279433 3.075815 3.509438 4.057750 15 H 3.328287 4.057323 3.848342 4.121573 4.946284 16 H 2.629415 3.510191 2.676742 4.023770 4.123088 6 7 8 9 10 6 C 0.000000 7 H 1.070758 0.000000 8 H 1.074161 1.826034 0.000000 9 C 2.627439 3.327981 2.629137 0.000000 10 C 3.279071 4.056911 3.509781 1.375750 0.000000 11 H 3.075642 3.848077 2.676472 1.075621 2.105347 12 H 3.509132 4.121212 4.023438 2.145231 1.074233 13 H 4.057334 4.945844 4.122598 2.139091 1.070824 14 C 2.200018 2.463671 2.458620 1.375751 2.431498 15 H 2.463860 2.490290 2.443256 2.139158 3.396775 16 H 2.458650 2.443075 3.087968 2.145083 2.724412 11 12 13 14 15 11 H 0.000000 12 H 3.073613 0.000000 13 H 2.437412 1.826152 0.000000 14 C 2.105429 2.724585 3.396753 0.000000 15 H 2.437690 3.788617 4.273666 1.070764 0.000000 16 H 3.073548 2.578242 3.788484 1.074162 1.826008 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 -0.011639 -1.257490 0.357802 2 6 0 -1.225337 -1.058470 -0.258665 3 1 0 -0.014554 -1.512685 1.402707 4 1 0 -1.296031 -0.818226 -1.303303 5 1 0 -2.147956 -1.196437 0.267082 6 6 0 1.206089 -1.080357 -0.257389 7 1 0 2.125575 -1.234852 0.269108 8 1 0 1.282007 -0.841562 -1.301916 9 6 0 0.011195 1.257500 -0.357811 10 6 0 -1.205857 1.080310 0.258694 11 1 0 0.012845 1.512704 -1.402717 12 1 0 -1.280889 0.841388 1.303329 13 1 0 -2.125850 1.234822 -0.267048 14 6 0 1.225543 1.058503 0.257372 15 1 0 2.147643 1.196470 -0.269154 16 1 0 1.297251 0.818399 1.301897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4565559 4.0899798 2.4985295 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 231.9656823459 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) = -231.584756603 A.U. after 11 cycles Convg = 0.2359D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032700 0.003864274 0.062583276 2 6 0.007108466 0.006081887 -0.032404132 3 1 0.000004965 0.000232735 0.000109305 4 1 0.000383130 0.002542047 0.011960479 5 1 -0.000726046 0.000616066 0.009265744 6 6 -0.007090913 0.005956481 -0.032444539 7 1 0.000759033 0.000653930 0.009274300 8 1 -0.000373721 0.002487197 0.012026031 9 6 -0.000030592 -0.003849133 -0.062581540 10 6 0.007059880 -0.006101460 0.032395348 11 1 0.000005717 -0.000231208 -0.000109354 12 1 0.000389508 -0.002540858 -0.011961194 13 1 -0.000727212 -0.000616410 -0.009274949 14 6 -0.007104539 -0.005954602 0.032448995 15 1 0.000758658 -0.000654274 -0.009264094 16 1 -0.000383634 -0.002486671 -0.012023675 ------------------------------------------------------------------- Cartesian Forces: Max 0.062583276 RMS 0.016685248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010375115 RMS 0.002239886 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-02 DEPred=-1.26D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 5.0454D-01 1.2255D+00 Trust test= 1.18D+00 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02446283 RMS(Int)= 0.00263981 Iteration 2 RMS(Cart)= 0.00150885 RMS(Int)= 0.00152945 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00152945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152945 Iteration 1 RMS(Cart)= 0.00007387 RMS(Int)= 0.00029637 Iteration 2 RMS(Cart)= 0.00005924 RMS(Int)= 0.00031904 Iteration 3 RMS(Cart)= 0.00004750 RMS(Int)= 0.00036488 Iteration 4 RMS(Cart)= 0.00003809 RMS(Int)= 0.00041382 Iteration 5 RMS(Cart)= 0.00003054 RMS(Int)= 0.00045841 Iteration 6 RMS(Cart)= 0.00002449 RMS(Int)= 0.00049667 Iteration 7 RMS(Cart)= 0.00001964 RMS(Int)= 0.00052861 Iteration 8 RMS(Cart)= 0.00001575 RMS(Int)= 0.00055489 Iteration 9 RMS(Cart)= 0.00001263 RMS(Int)= 0.00057633 Iteration 10 RMS(Cart)= 0.00001012 RMS(Int)= 0.00059374 Iteration 11 RMS(Cart)= 0.00000812 RMS(Int)= 0.00060782 Iteration 12 RMS(Cart)= 0.00000651 RMS(Int)= 0.00061918 Iteration 13 RMS(Cart)= 0.00000522 RMS(Int)= 0.00062834 Iteration 14 RMS(Cart)= 0.00000418 RMS(Int)= 0.00063570 Iteration 15 RMS(Cart)= 0.00000336 RMS(Int)= 0.00064163 Iteration 16 RMS(Cart)= 0.00000269 RMS(Int)= 0.00064639 Iteration 17 RMS(Cart)= 0.00000216 RMS(Int)= 0.00065022 Iteration 18 RMS(Cart)= 0.00000173 RMS(Int)= 0.00065329 Iteration 19 RMS(Cart)= 0.00000139 RMS(Int)= 0.00065576 Iteration 20 RMS(Cart)= 0.00000111 RMS(Int)= 0.00065773 Iteration 21 RMS(Cart)= 0.00000089 RMS(Int)= 0.00065932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59980 -0.00465 -0.04830 0.00000 -0.04586 2.55394 R2 2.03263 0.00023 0.00040 0.00000 0.00040 2.03302 R3 2.59980 -0.00462 -0.04811 0.00000 -0.04568 2.55412 R4 4.94148 0.01038 0.26198 0.00000 0.25836 5.19984 R5 4.96437 0.00224 0.11267 0.00000 0.11075 5.07512 R6 4.96761 0.00315 0.15646 0.00000 0.15405 5.12166 R7 4.96553 0.00223 0.11222 0.00000 0.11030 5.07584 R8 4.96888 0.00316 0.15678 0.00000 0.15434 5.12321 R9 2.03001 -0.00114 0.00128 0.00000 0.00139 2.03140 R10 2.02357 -0.00025 -0.00681 0.00000 -0.00652 2.01705 R11 4.96483 0.00231 0.11251 0.00000 0.11058 5.07540 R12 4.15844 -0.00118 0.00007 0.00000 0.00000 4.15844 R13 4.64902 -0.00100 0.01379 0.00000 0.01182 4.66084 R14 4.65586 0.00237 0.07493 0.00000 0.07326 4.72912 R15 4.96802 0.00306 0.15614 0.00000 0.15381 5.12183 R16 4.64904 -0.00106 0.01376 0.00000 0.01191 4.66094 R17 4.65625 0.00241 0.07485 0.00000 0.07315 4.72940 R18 2.02344 -0.00021 -0.00618 0.00000 -0.00590 2.01754 R19 2.02987 -0.00113 0.00155 0.00000 0.00168 2.03155 R20 4.96514 0.00231 0.11251 0.00000 0.11058 5.07572 R21 4.15743 -0.00119 0.00007 0.00000 0.00000 4.15743 R22 4.65602 0.00236 0.07488 0.00000 0.07327 4.72929 R23 4.64618 -0.00097 0.01478 0.00000 0.01279 4.65897 R24 4.65566 0.00241 0.07502 0.00000 0.07339 4.72906 R25 4.96835 0.00309 0.15686 0.00000 0.15451 5.12286 R26 4.64612 -0.00102 0.01473 0.00000 0.01286 4.65898 R27 2.59979 -0.00474 -0.04832 0.00000 -0.04584 2.55395 R28 2.03263 0.00023 0.00040 0.00000 0.00040 2.03302 R29 2.59979 -0.00471 -0.04812 0.00000 -0.04563 2.55416 R30 2.03001 -0.00108 0.00126 0.00000 0.00130 2.03130 R31 2.02356 -0.00022 -0.00682 0.00000 -0.00653 2.01703 R32 2.02345 -0.00018 -0.00616 0.00000 -0.00589 2.01756 R33 2.02987 -0.00106 0.00156 0.00000 0.00161 2.03149 A1 2.05695 0.00076 0.00045 0.00000 -0.00088 2.05607 A2 2.16744 -0.00178 -0.00447 0.00000 -0.01243 2.15501 A3 1.84496 -0.00381 -0.06991 0.00000 -0.07045 1.77451 A4 2.07811 -0.00407 -0.07928 0.00000 -0.07891 1.99919 A5 2.05708 0.00076 0.00060 0.00000 -0.00072 2.05636 A6 2.08755 -0.00009 -0.02051 0.00000 -0.01932 2.06823 A7 1.81991 0.00096 0.00792 0.00000 0.00731 1.82723 A8 1.40879 0.00140 0.01922 0.00000 0.01818 1.42697 A9 1.82091 0.00096 0.00779 0.00000 0.00718 1.82810 A10 1.40996 0.00139 0.01902 0.00000 0.01798 1.42794 A11 1.84515 -0.00382 -0.07002 0.00000 -0.07054 1.77461 A12 2.07763 -0.00408 -0.07929 0.00000 -0.07892 1.99871 A13 0.84294 -0.00207 -0.04257 0.00000 -0.04018 0.80276 A14 0.84276 -0.00206 -0.04241 0.00000 -0.04003 0.80273 A15 0.96214 -0.00287 -0.04491 0.00000 -0.04380 0.91835 A16 1.08972 -0.00284 -0.04327 0.00000 -0.04171 1.04801 A17 1.08981 -0.00284 -0.04334 0.00000 -0.04180 1.04801 A18 1.02494 -0.00270 -0.03566 0.00000 -0.03415 0.99079 A19 2.12487 0.00105 0.02210 0.00000 0.01781 2.14268 A20 2.11936 -0.00085 0.00130 0.00000 -0.00348 2.11588 A21 2.04724 0.00237 0.05351 0.00000 0.05441 2.10165 A22 2.03707 -0.00053 -0.02717 0.00000 -0.02948 2.00759 A23 2.02999 0.00007 0.00330 0.00000 0.00170 2.03170 A24 1.33303 0.00031 0.00471 0.00000 0.00444 1.33747 A25 2.13840 0.00056 0.01680 0.00000 0.01669 2.15509 A26 1.33699 0.00176 0.03329 0.00000 0.03345 1.37044 A27 1.37625 0.00191 0.04077 0.00000 0.04028 1.41653 A28 0.86825 -0.00107 -0.01778 0.00000 -0.01804 0.85021 A29 0.86503 -0.00170 -0.02990 0.00000 -0.02926 0.83577 A30 0.75990 -0.00053 -0.01544 0.00000 -0.01565 0.74425 A31 2.11956 -0.00086 0.00093 0.00000 -0.00385 2.11571 A32 2.12470 0.00106 0.02233 0.00000 0.01803 2.14273 A33 2.04808 0.00237 0.05346 0.00000 0.05433 2.10241 A34 2.03703 -0.00053 -0.02705 0.00000 -0.02939 2.00764 A35 2.13851 0.00056 0.01679 0.00000 0.01670 2.15521 A36 1.37711 0.00190 0.04076 0.00000 0.04029 1.41740 A37 1.33640 0.00176 0.03317 0.00000 0.03335 1.36975 A38 1.33143 0.00032 0.00498 0.00000 0.00471 1.33614 A39 2.02907 0.00009 0.00368 0.00000 0.00207 2.03114 A40 0.86501 -0.00169 -0.02982 0.00000 -0.02919 0.83582 A41 0.86839 -0.00106 -0.01771 0.00000 -0.01797 0.85042 A42 0.76006 -0.00052 -0.01533 0.00000 -0.01555 0.74452 A43 0.84289 -0.00209 -0.04256 0.00000 -0.04018 0.80271 A44 0.84279 -0.00208 -0.04247 0.00000 -0.04009 0.80271 A45 2.08755 -0.00008 -0.02051 0.00000 -0.01932 2.06823 A46 0.96215 -0.00284 -0.04490 0.00000 -0.04380 0.91835 A47 1.08971 -0.00285 -0.04329 0.00000 -0.04175 1.04796 A48 1.81990 0.00096 0.00793 0.00000 0.00734 1.82724 A49 1.84528 -0.00383 -0.07011 0.00000 -0.07065 1.77463 A50 1.08980 -0.00285 -0.04335 0.00000 -0.04182 1.04798 A51 1.02491 -0.00275 -0.03572 0.00000 -0.03423 0.99068 A52 1.40881 0.00142 0.01921 0.00000 0.01817 1.42698 A53 2.07775 -0.00412 -0.07940 0.00000 -0.07904 1.99871 A54 1.84480 -0.00381 -0.06986 0.00000 -0.07041 1.77439 A55 1.82094 0.00096 0.00779 0.00000 0.00719 1.82813 A56 2.07795 -0.00411 -0.07926 0.00000 -0.07890 1.99905 A57 1.40995 0.00141 0.01904 0.00000 0.01799 1.42794 A58 2.05696 0.00078 0.00048 0.00000 -0.00084 2.05613 A59 2.16741 -0.00182 -0.00454 0.00000 -0.01251 2.15490 A60 2.05710 0.00078 0.00063 0.00000 -0.00069 2.05641 A61 0.86829 -0.00108 -0.01782 0.00000 -0.01809 0.85020 A62 0.86506 -0.00168 -0.02989 0.00000 -0.02925 0.83580 A63 2.13825 0.00056 0.01683 0.00000 0.01672 2.15497 A64 0.75987 -0.00052 -0.01540 0.00000 -0.01561 0.74426 A65 2.02999 0.00008 0.00333 0.00000 0.00169 2.03168 A66 1.33680 0.00178 0.03336 0.00000 0.03352 1.37033 A67 2.04741 0.00241 0.05345 0.00000 0.05434 2.10176 A68 1.33304 0.00029 0.00469 0.00000 0.00438 1.33741 A69 1.37608 0.00189 0.04080 0.00000 0.04032 1.41640 A70 2.12494 0.00119 0.02223 0.00000 0.01794 2.14288 A71 2.11933 -0.00088 0.00124 0.00000 -0.00354 2.11580 A72 2.03703 -0.00064 -0.02724 0.00000 -0.02955 2.00748 A73 0.86500 -0.00166 -0.02979 0.00000 -0.02916 0.83584 A74 0.86833 -0.00108 -0.01772 0.00000 -0.01798 0.85035 A75 2.13865 0.00056 0.01674 0.00000 0.01665 2.15530 A76 0.76011 -0.00052 -0.01531 0.00000 -0.01553 0.74458 A77 2.04793 0.00242 0.05357 0.00000 0.05443 2.10237 A78 1.37727 0.00188 0.04069 0.00000 0.04023 1.41751 A79 1.33142 0.00030 0.00498 0.00000 0.00466 1.33608 A80 1.33660 0.00177 0.03313 0.00000 0.03332 1.36992 A81 2.02911 0.00009 0.00371 0.00000 0.00206 2.03117 A82 2.11953 -0.00089 0.00087 0.00000 -0.00392 2.11562 A83 2.12478 0.00120 0.02249 0.00000 0.01820 2.14298 A84 2.03697 -0.00064 -0.02716 0.00000 -0.02950 2.00748 D1 -3.12266 0.00213 0.03787 0.00000 0.03959 -3.08307 D2 -0.04920 -0.00382 -0.09840 0.00000 -0.09946 -0.14866 D3 1.58209 -0.00029 -0.01166 0.00000 -0.01180 1.57028 D4 0.08327 0.00701 0.16654 0.00000 0.16943 0.25270 D5 -3.12646 0.00106 0.03026 0.00000 0.03039 -3.09607 D6 -1.49517 0.00459 0.11701 0.00000 0.11805 -1.37713 D7 1.13476 0.00325 0.07950 0.00000 0.08010 1.21486 D8 -2.07497 -0.00270 -0.05678 0.00000 -0.05894 -2.13391 D9 -0.44369 0.00083 0.02996 0.00000 0.02872 -0.41497 D10 1.50312 0.00224 0.05925 0.00000 0.06228 1.56539 D11 -1.70661 -0.00371 -0.07703 0.00000 -0.07677 -1.78338 D12 -0.07533 -0.00018 0.00972 0.00000 0.01089 -0.06444 D13 3.12647 -0.00106 -0.03024 0.00000 -0.03041 3.09606 D14 -0.08339 -0.00702 -0.16678 0.00000 -0.16969 -0.25308 D15 1.49342 -0.00458 -0.11688 0.00000 -0.11791 1.37551 D16 0.04922 0.00382 0.09843 0.00000 0.09946 0.14868 D17 3.12254 -0.00214 -0.03811 0.00000 -0.03981 3.08273 D18 -1.58383 0.00030 0.01180 0.00000 0.01197 -1.57187 D19 2.07393 0.00270 0.05701 0.00000 0.05913 2.13307 D20 -1.13593 -0.00326 -0.07953 0.00000 -0.08014 -1.21607 D21 0.44089 -0.00082 -0.02962 0.00000 -0.02836 0.41252 D22 1.70493 0.00372 0.07747 0.00000 0.07714 1.78207 D23 -1.50493 -0.00224 -0.05907 0.00000 -0.06214 -1.56706 D24 0.07189 0.00020 -0.00916 0.00000 -0.01036 0.06153 D25 -2.42491 -0.00051 0.00499 0.00000 0.00549 -2.41942 D26 2.42516 0.00051 -0.00487 0.00000 -0.00538 2.41978 D27 -3.14024 0.00000 -0.00003 0.00000 -0.00004 -3.14028 D28 -1.70952 -0.00100 0.01000 0.00000 0.01103 -1.69849 D29 3.14055 0.00002 0.00014 0.00000 0.00016 3.14071 D30 -2.42485 -0.00049 0.00498 0.00000 0.00550 -2.41935 D31 3.14052 -0.00002 0.00008 0.00000 0.00007 3.14059 D32 1.70741 0.00099 -0.00977 0.00000 -0.01080 1.69661 D33 2.42519 0.00049 -0.00493 0.00000 -0.00546 2.41973 D34 -2.50072 -0.00027 0.00470 0.00000 0.00505 -2.49567 D35 -1.48439 0.00030 0.00563 0.00000 0.00581 -1.47858 D36 -2.04935 0.00061 0.00838 0.00000 0.00871 -2.04065 D37 1.60203 0.00029 0.03628 0.00000 0.03607 1.63810 D38 2.61837 0.00086 0.03721 0.00000 0.03682 2.65519 D39 2.05340 0.00117 0.03995 0.00000 0.03972 2.09312 D40 2.07725 -0.00033 0.00764 0.00000 0.00836 2.08561 D41 3.09358 0.00024 0.00857 0.00000 0.00911 3.10270 D42 2.52862 0.00055 0.01132 0.00000 0.01201 2.54063 D43 2.53654 -0.00009 0.00563 0.00000 0.00693 2.54347 D44 -2.73031 0.00049 0.00656 0.00000 0.00769 -2.72262 D45 2.98791 0.00080 0.00931 0.00000 0.01059 2.99850 D46 -2.61850 -0.00087 -0.03746 0.00000 -0.03706 -2.65556 D47 -1.60183 -0.00029 -0.03649 0.00000 -0.03627 -1.63810 D48 -2.05130 -0.00117 -0.03994 0.00000 -0.03971 -2.09101 D49 1.48398 -0.00031 -0.00561 0.00000 -0.00577 1.47821 D50 2.50065 0.00027 -0.00464 0.00000 -0.00498 2.49567 D51 2.05118 -0.00060 -0.00809 0.00000 -0.00842 2.04276 D52 -3.09589 -0.00023 -0.00841 0.00000 -0.00893 -3.10482 D53 -2.07922 0.00034 -0.00744 0.00000 -0.00814 -2.08736 D54 -2.52869 -0.00053 -0.01089 0.00000 -0.01157 -2.54027 D55 2.72789 -0.00048 -0.00635 0.00000 -0.00746 2.72043 D56 -2.53863 0.00010 -0.00538 0.00000 -0.00667 -2.54529 D57 -2.98810 -0.00078 -0.00883 0.00000 -0.01010 -2.99820 D58 2.52857 0.00055 0.01137 0.00000 0.01207 2.54064 D59 2.98792 0.00080 0.00935 0.00000 0.01066 2.99857 D60 -2.04936 0.00062 0.00842 0.00000 0.00875 -2.04060 D61 2.05332 0.00116 0.04000 0.00000 0.03976 2.09309 D62 2.07718 -0.00032 0.00770 0.00000 0.00842 2.08560 D63 2.53652 -0.00007 0.00568 0.00000 0.00701 2.54354 D64 -2.50075 -0.00025 0.00475 0.00000 0.00511 -2.49564 D65 1.60193 0.00029 0.03633 0.00000 0.03612 1.63805 D66 3.09358 0.00025 0.00857 0.00000 0.00910 3.10268 D67 -2.73026 0.00049 0.00656 0.00000 0.00769 -2.72257 D68 -1.48435 0.00031 0.00562 0.00000 0.00579 -1.47856 D69 2.61833 0.00085 0.03721 0.00000 0.03680 2.65513 D70 -1.96310 -0.00132 -0.00553 0.00000 -0.00394 -1.96704 D71 -1.00563 0.00102 0.00340 0.00000 0.00147 -1.00416 D72 -2.52877 -0.00054 -0.01090 0.00000 -0.01157 -2.54034 D73 -2.98814 -0.00078 -0.00888 0.00000 -0.01016 -2.99830 D74 -2.05139 -0.00115 -0.03990 0.00000 -0.03967 -2.09105 D75 2.05114 -0.00061 -0.00811 0.00000 -0.00845 2.04269 D76 -3.09589 -0.00024 -0.00841 0.00000 -0.00891 -3.10480 D77 2.72792 -0.00048 -0.00639 0.00000 -0.00750 2.72042 D78 -2.61851 -0.00086 -0.03741 0.00000 -0.03700 -2.65551 D79 1.48402 -0.00032 -0.00562 0.00000 -0.00578 1.47823 D80 -2.07932 0.00033 -0.00745 0.00000 -0.00815 -2.08747 D81 -2.53869 0.00008 -0.00543 0.00000 -0.00674 -2.54543 D82 -1.60194 -0.00029 -0.03645 0.00000 -0.03624 -1.63818 D83 2.50059 0.00025 -0.00467 0.00000 -0.00502 2.49557 D84 1.96163 0.00132 0.00548 0.00000 0.00390 1.96553 D85 1.00732 -0.00103 -0.00363 0.00000 -0.00172 1.00560 D86 -0.44374 0.00078 0.02991 0.00000 0.02866 -0.41508 D87 1.13484 0.00327 0.07947 0.00000 0.08003 1.21487 D88 -2.07489 -0.00273 -0.05682 0.00000 -0.05897 -2.13386 D89 -0.07536 -0.00023 0.00966 0.00000 0.01085 -0.06450 D90 1.50323 0.00227 0.05922 0.00000 0.06222 1.56545 D91 -1.70651 -0.00373 -0.07706 0.00000 -0.07678 -1.78328 D92 1.58196 -0.00033 -0.01166 0.00000 -0.01180 1.57016 D93 -3.12264 0.00216 0.03790 0.00000 0.03957 -3.08307 D94 -0.04919 -0.00384 -0.09839 0.00000 -0.09942 -0.14862 D95 -1.49529 0.00457 0.11703 0.00000 0.11806 -1.37723 D96 0.08330 0.00706 0.16659 0.00000 0.16943 0.25272 D97 -3.12644 0.00106 0.03031 0.00000 0.03043 -3.09601 D98 0.44089 -0.00077 -0.02956 0.00000 -0.02830 0.41260 D99 2.07404 0.00273 0.05702 0.00000 0.05914 2.13318 D100 -1.13587 -0.00328 -0.07961 0.00000 -0.08018 -1.21604 D101 0.07191 0.00025 -0.00912 0.00000 -0.01033 0.06158 D102 1.70506 0.00374 0.07746 0.00000 0.07711 1.78216 D103 -1.50485 -0.00227 -0.05917 0.00000 -0.06221 -1.56706 D104 1.49333 -0.00456 -0.11680 0.00000 -0.11782 1.37551 D105 3.12648 -0.00106 -0.03022 0.00000 -0.03039 3.09609 D106 -0.08342 -0.00707 -0.16685 0.00000 -0.16970 -0.25313 D107 -1.58391 0.00034 0.01190 0.00000 0.01206 -1.57185 D108 0.04924 0.00384 0.09848 0.00000 0.09949 0.14873 D109 3.12252 -0.00217 -0.03815 0.00000 -0.03982 3.08269 Item Value Threshold Converged? Maximum Force 0.010783 0.000450 NO RMS Force 0.002236 0.000300 NO Maximum Displacement 0.141031 0.001800 NO RMS Displacement 0.025299 0.001200 NO Predicted change in Energy=-1.657216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049174 0.915509 0.110307 2 6 0 -2.239607 0.285301 -0.000247 3 1 0 -1.049202 1.991337 0.112489 4 1 0 -2.337724 -0.784362 0.041666 5 1 0 -3.158728 0.825445 0.052227 6 6 0 0.141202 0.284974 -0.000169 7 1 0 1.060577 0.825186 0.052399 8 1 0 0.239168 -0.784771 0.042084 9 6 0 -1.049408 -0.392589 -2.310518 10 6 0 -2.239146 0.239005 -2.200310 11 1 0 -1.050624 -1.468416 -2.312699 12 1 0 -2.336221 1.308709 -2.242231 13 1 0 -3.158825 -0.300150 -2.253021 14 6 0 0.141615 0.236706 -2.199657 15 1 0 1.060400 -0.304561 -2.251987 16 1 0 0.240987 1.306286 -2.241878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351486 0.000000 3 H 1.075830 2.083346 0.000000 4 H 2.134159 1.074971 3.061014 0.000000 5 H 2.112275 1.067377 2.411023 1.807107 0.000000 6 C 1.351582 2.380808 2.083609 2.700056 3.344307 7 H 2.112477 3.344467 2.411366 3.760214 4.219305 8 H 2.134345 2.700216 3.061311 2.576892 3.760132 9 C 2.751639 2.685788 3.399127 2.710353 3.393435 10 C 2.685636 2.200549 3.136187 2.466465 2.502691 11 H 3.399126 3.136341 4.225095 2.769041 3.911365 12 H 2.710264 2.466412 2.768953 3.097924 2.484874 13 H 3.393196 2.502540 3.911145 2.484806 2.565372 14 C 2.686017 3.241910 3.137323 3.494743 4.038547 15 H 3.394010 4.038354 3.913095 4.127747 4.938355 16 H 2.711088 3.495807 2.770726 4.029285 4.129430 6 7 8 9 10 6 C 0.000000 7 H 1.067634 0.000000 8 H 1.075052 1.807423 0.000000 9 C 2.685956 3.393876 2.710898 0.000000 10 C 3.241726 4.038128 3.495495 1.351493 0.000000 11 H 3.137295 3.912987 2.770548 1.075830 2.083387 12 H 3.494639 4.127634 4.029067 2.134237 1.074918 13 H 4.038303 4.938087 4.129010 2.112224 1.067368 14 C 2.200018 2.502510 2.465428 1.351606 2.380762 15 H 2.502631 2.566422 2.483502 2.112454 3.344418 16 H 2.465420 2.483323 3.096612 2.134481 2.700348 11 12 13 14 15 11 H 0.000000 12 H 3.061070 0.000000 13 H 2.411000 1.806993 0.000000 14 C 2.083663 2.700125 3.344244 0.000000 15 H 2.411362 3.760288 4.219227 1.067648 0.000000 16 H 3.061413 2.577209 3.760251 1.075017 1.807310 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 -1.336407 -0.000705 0.326879 2 6 0 -1.071047 1.189597 -0.255599 3 1 0 -1.610421 -0.000293 1.367228 4 1 0 -0.841328 1.287295 -1.301183 5 1 0 -1.259014 2.108866 0.253228 6 6 0 -1.069274 -1.191211 -0.254592 7 1 0 -1.255985 -2.110438 0.255314 8 1 0 -0.839717 -1.289596 -1.300231 9 6 0 1.336431 0.001143 -0.326917 10 6 0 1.069290 1.191012 0.255647 11 1 0 1.610443 0.001976 -1.367266 12 1 0 0.839423 1.288506 1.301164 13 1 0 1.255873 2.110543 -0.253200 14 6 0 1.071006 -1.189749 0.254601 15 1 0 1.259117 -2.108682 -0.255350 16 1 0 0.841606 -1.288702 1.300184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6291977 3.9230459 2.4657963 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 232.2619479588 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) = -231.601267209 A.U. after 12 cycles Convg = 0.6010D-08 -V/T = 2.0003 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 -0.000016750 0.020640997 0.033431223 2 6 -0.022059661 -0.010685971 -0.026932182 3 1 0.000024316 0.000599760 0.002099760 4 1 0.002893803 0.002368473 0.008612588 5 1 -0.003733336 0.002517933 0.006384720 6 6 0.022244848 -0.010691677 -0.026999722 7 1 0.003568272 0.002400906 0.006383206 8 1 -0.002902703 0.002439049 0.008657062 9 6 -0.000021486 -0.020569106 -0.033425947 10 6 -0.022087197 0.010643704 0.026925700 11 1 0.000025653 -0.000593619 -0.002100236 12 1 0.002912635 -0.002333746 -0.008616734 13 1 -0.003744462 -0.002519696 -0.006391912 14 6 0.022264392 0.010597436 0.027003859 15 1 0.003562420 -0.002405546 -0.006371847 16 1 -0.002930745 -0.002408896 -0.008659540 ------------------------------------------------------------------- Cartesian Forces: Max 0.033431223 RMS 0.013705895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014858368 RMS 0.002972433 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01540 0.01927 0.01946 0.02776 0.02975 Eigenvalues --- 0.03558 0.03882 0.03961 0.04009 0.04139 Eigenvalues --- 0.04620 0.04796 0.05073 0.05102 0.05327 Eigenvalues --- 0.05821 0.06079 0.06109 0.06393 0.06478 Eigenvalues --- 0.07063 0.07806 0.09133 0.09533 0.09878 Eigenvalues --- 0.10629 0.25796 0.25975 0.26415 0.26682 Eigenvalues --- 0.27924 0.28590 0.29695 0.29791 0.32155 Eigenvalues --- 0.32556 0.32725 0.36533 0.36542 0.39585 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26501568D-02 EMin= 1.53992606D-02 Quartic linear search produced a step of 0.42584. Iteration 1 RMS(Cart)= 0.02079794 RMS(Int)= 0.00132118 Iteration 2 RMS(Cart)= 0.00065264 RMS(Int)= 0.00098454 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00098454 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00002846 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00003067 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00003510 Iteration 4 RMS(Cart)= 0.00000369 RMS(Int)= 0.00003980 Iteration 5 RMS(Cart)= 0.00000295 RMS(Int)= 0.00004405 Iteration 6 RMS(Cart)= 0.00000235 RMS(Int)= 0.00004768 Iteration 7 RMS(Cart)= 0.00000188 RMS(Int)= 0.00005070 Iteration 8 RMS(Cart)= 0.00000150 RMS(Int)= 0.00005317 Iteration 9 RMS(Cart)= 0.00000119 RMS(Int)= 0.00005517 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55394 0.01486 -0.01953 0.05388 0.03519 2.58912 R2 2.03302 0.00060 0.00017 0.00186 0.00203 2.03506 R3 2.55412 0.01485 -0.01945 0.05386 0.03524 2.58936 R4 5.19984 0.00583 0.11002 0.10725 0.21742 5.41726 R5 5.07512 0.00581 0.04716 0.07247 0.11893 5.19405 R6 5.12166 0.00412 0.06560 0.08109 0.14725 5.26891 R7 5.07584 0.00581 0.04697 0.07237 0.11864 5.19448 R8 5.12321 0.00412 0.06572 0.08111 0.14738 5.27060 R9 2.03140 -0.00196 0.00059 -0.00575 -0.00554 2.02586 R10 2.01705 0.00466 -0.00278 0.01212 0.00951 2.02656 R11 5.07540 0.00580 0.04709 0.07242 0.11879 5.19420 R12 4.15844 -0.00448 0.00000 0.00000 0.00000 4.15844 R13 4.66084 -0.00064 0.00503 0.02186 0.02646 4.68730 R14 4.72912 -0.00064 0.03120 0.03251 0.06316 4.79228 R15 5.12183 0.00397 0.06550 0.08095 0.14707 5.26890 R16 4.66094 -0.00089 0.00507 0.02159 0.02629 4.68724 R17 4.72940 -0.00063 0.03115 0.03244 0.06303 4.79244 R18 2.01754 0.00451 -0.00251 0.01156 0.00921 2.02674 R19 2.03155 -0.00201 0.00072 -0.00596 -0.00561 2.02594 R20 5.07572 0.00580 0.04709 0.07241 0.11878 5.19450 R21 4.15743 -0.00447 0.00000 0.00000 0.00000 4.15743 R22 4.72929 -0.00070 0.03120 0.03215 0.06283 4.79211 R23 4.65897 -0.00064 0.00545 0.02203 0.02703 4.68600 R24 4.72906 -0.00067 0.03125 0.03220 0.06292 4.79198 R25 5.12286 0.00398 0.06580 0.08110 0.14751 5.27036 R26 4.65898 -0.00089 0.00548 0.02178 0.02688 4.68587 R27 2.55395 0.01477 -0.01952 0.05384 0.03520 2.58915 R28 2.03302 0.00060 0.00017 0.00184 0.00201 2.03504 R29 2.55416 0.01475 -0.01943 0.05378 0.03523 2.58940 R30 2.03130 -0.00177 0.00055 -0.00558 -0.00546 2.02584 R31 2.01703 0.00466 -0.00278 0.01214 0.00951 2.02655 R32 2.01756 0.00451 -0.00251 0.01154 0.00919 2.02675 R33 2.03149 -0.00183 0.00069 -0.00582 -0.00555 2.02594 A1 2.05607 -0.00064 -0.00037 -0.00545 -0.00650 2.04957 A2 2.15501 0.00099 -0.00529 0.00468 -0.00613 2.14889 A3 1.77451 0.00146 -0.03000 -0.01146 -0.04173 1.73277 A4 1.99919 -0.00051 -0.03360 -0.02478 -0.05818 1.94101 A5 2.05636 -0.00064 -0.00031 -0.00562 -0.00659 2.04976 A6 2.06823 0.00143 -0.00823 0.00150 -0.00655 2.06168 A7 1.82723 0.00050 0.00311 0.00558 0.00825 1.83548 A8 1.42697 0.00113 0.00774 0.01233 0.01945 1.44642 A9 1.82810 0.00050 0.00306 0.00547 0.00809 1.83619 A10 1.42794 0.00114 0.00766 0.01224 0.01928 1.44722 A11 1.77461 0.00147 -0.03004 -0.01146 -0.04176 1.73284 A12 1.99871 -0.00050 -0.03361 -0.02470 -0.05810 1.94061 A13 0.80276 0.00059 -0.01711 -0.01115 -0.02746 0.77530 A14 0.80273 0.00057 -0.01705 -0.01120 -0.02745 0.77528 A15 0.91835 0.00486 -0.01865 0.00799 -0.01088 0.90747 A16 1.04801 0.00278 -0.01776 -0.00211 -0.01981 1.02820 A17 1.04801 0.00279 -0.01780 -0.00206 -0.01981 1.02820 A18 0.99079 0.00163 -0.01454 -0.00606 -0.02061 0.97018 A19 2.14268 -0.00472 0.00758 -0.02111 -0.01685 2.12582 A20 2.11588 0.00055 -0.00148 0.00242 -0.00247 2.11341 A21 2.10165 0.00165 0.02317 0.01890 0.04212 2.14377 A22 2.00759 0.00351 -0.01255 0.00912 -0.00541 2.00218 A23 2.03170 0.00252 0.00073 0.01180 0.01216 2.04386 A24 1.33747 0.00286 0.00189 0.01772 0.01997 1.35744 A25 2.15509 0.00332 0.00711 0.01780 0.02449 2.17958 A26 1.37044 0.00228 0.01424 0.02100 0.03554 1.40597 A27 1.41653 0.00000 0.01715 0.01336 0.03034 1.44687 A28 0.85021 0.00092 -0.00768 -0.00498 -0.01333 0.83688 A29 0.83577 0.00343 -0.01246 0.00361 -0.00900 0.82677 A30 0.74425 0.00154 -0.00666 -0.00102 -0.00811 0.73614 A31 2.11571 0.00054 -0.00164 0.00241 -0.00263 2.11308 A32 2.14273 -0.00472 0.00768 -0.02110 -0.01677 2.12596 A33 2.10241 0.00161 0.02314 0.01874 0.04192 2.14433 A34 2.00764 0.00352 -0.01251 0.00908 -0.00543 2.00221 A35 2.15521 0.00332 0.00711 0.01780 0.02451 2.17972 A36 1.41740 0.00003 0.01716 0.01337 0.03037 1.44777 A37 1.36975 0.00230 0.01420 0.02110 0.03560 1.40536 A38 1.33614 0.00289 0.00200 0.01796 0.02032 1.35646 A39 2.03114 0.00253 0.00088 0.01191 0.01243 2.04357 A40 0.83582 0.00340 -0.01243 0.00352 -0.00907 0.82675 A41 0.85042 0.00090 -0.00765 -0.00507 -0.01337 0.83705 A42 0.74452 0.00151 -0.00662 -0.00117 -0.00821 0.73630 A43 0.80271 0.00060 -0.01711 -0.01112 -0.02743 0.77528 A44 0.80271 0.00059 -0.01707 -0.01117 -0.02744 0.77527 A45 2.06823 0.00142 -0.00823 0.00150 -0.00655 2.06168 A46 0.91835 0.00488 -0.01865 0.00799 -0.01090 0.90746 A47 1.04796 0.00281 -0.01778 -0.00207 -0.01980 1.02817 A48 1.82724 0.00047 0.00313 0.00556 0.00825 1.83549 A49 1.77463 0.00150 -0.03009 -0.01146 -0.04181 1.73282 A50 1.04798 0.00282 -0.01781 -0.00204 -0.01980 1.02818 A51 0.99068 0.00170 -0.01458 -0.00597 -0.02055 0.97013 A52 1.42698 0.00113 0.00774 0.01234 0.01945 1.44643 A53 1.99871 -0.00047 -0.03366 -0.02469 -0.05814 1.94058 A54 1.77439 0.00149 -0.02998 -0.01142 -0.04168 1.73271 A55 1.82813 0.00047 0.00306 0.00544 0.00806 1.83620 A56 1.99905 -0.00049 -0.03360 -0.02473 -0.05812 1.94093 A57 1.42794 0.00114 0.00766 0.01224 0.01928 1.44722 A58 2.05613 -0.00066 -0.00036 -0.00550 -0.00653 2.04959 A59 2.15490 0.00104 -0.00533 0.00478 -0.00606 2.14884 A60 2.05641 -0.00067 -0.00029 -0.00567 -0.00664 2.04978 A61 0.85020 0.00093 -0.00770 -0.00496 -0.01332 0.83688 A62 0.83580 0.00344 -0.01246 0.00360 -0.00902 0.82678 A63 2.15497 0.00333 0.00712 0.01784 0.02454 2.17951 A64 0.74426 0.00152 -0.00665 -0.00105 -0.00811 0.73615 A65 2.03168 0.00260 0.00072 0.01190 0.01224 2.04392 A66 1.37033 0.00227 0.01427 0.02101 0.03558 1.40590 A67 2.10176 0.00166 0.02314 0.01889 0.04206 2.14381 A68 1.33741 0.00296 0.00186 0.01785 0.02006 1.35747 A69 1.41640 -0.00001 0.01717 0.01339 0.03040 1.44680 A70 2.14288 -0.00478 0.00764 -0.02126 -0.01698 2.12590 A71 2.11580 0.00057 -0.00151 0.00248 -0.00242 2.11338 A72 2.00748 0.00353 -0.01258 0.00918 -0.00535 2.00213 A73 0.83584 0.00341 -0.01242 0.00352 -0.00907 0.82677 A74 0.85035 0.00092 -0.00766 -0.00501 -0.01332 0.83702 A75 2.15530 0.00333 0.00709 0.01779 0.02448 2.17978 A76 0.74458 0.00148 -0.00661 -0.00120 -0.00823 0.73635 A77 2.10237 0.00163 0.02318 0.01878 0.04198 2.14435 A78 1.41751 0.00001 0.01713 0.01334 0.03033 1.44783 A79 1.33608 0.00298 0.00198 0.01809 0.02041 1.35649 A80 1.36992 0.00228 0.01419 0.02104 0.03553 1.40545 A81 2.03117 0.00260 0.00088 0.01201 0.01250 2.04366 A82 2.11562 0.00056 -0.00167 0.00248 -0.00259 2.11303 A83 2.14298 -0.00478 0.00775 -0.02128 -0.01691 2.12607 A84 2.00748 0.00354 -0.01256 0.00916 -0.00537 2.00211 D1 -3.08307 0.00171 0.01686 0.02496 0.04179 -3.04128 D2 -0.14866 -0.00183 -0.04235 -0.03148 -0.07376 -0.22241 D3 1.57028 -0.00030 -0.00503 0.00152 -0.00290 1.56738 D4 0.25270 0.00355 0.07215 0.06459 0.13619 0.38890 D5 -3.09607 0.00001 0.01294 0.00814 0.02065 -3.07542 D6 -1.37713 0.00154 0.05027 0.04114 0.09150 -1.28562 D7 1.21486 0.00042 0.03411 0.02843 0.06185 1.27671 D8 -2.13391 -0.00312 -0.02510 -0.02802 -0.05369 -2.18761 D9 -0.41497 -0.00159 0.01223 0.00498 0.01716 -0.39781 D10 1.56539 0.00091 0.02652 0.02637 0.05321 1.61860 D11 -1.78338 -0.00263 -0.03269 -0.03007 -0.06234 -1.84572 D12 -0.06444 -0.00110 0.00464 0.00292 0.00852 -0.05592 D13 3.09606 -0.00001 -0.01295 -0.00815 -0.02069 3.07537 D14 -0.25308 -0.00356 -0.07226 -0.06472 -0.13644 -0.38952 D15 1.37551 -0.00155 -0.05021 -0.04108 -0.09138 1.28413 D16 0.14868 0.00183 0.04235 0.03146 0.07372 0.22240 D17 3.08273 -0.00173 -0.01695 -0.02511 -0.04204 3.04069 D18 -1.57187 0.00029 0.00510 -0.00147 0.00303 -1.56884 D19 2.13307 0.00313 0.02518 0.02805 0.05380 2.18687 D20 -1.21607 -0.00043 -0.03413 -0.02852 -0.06196 -1.27803 D21 0.41252 0.00159 -0.01208 -0.00488 -0.01690 0.39563 D22 1.78207 0.00263 0.03285 0.03014 0.06253 1.84460 D23 -1.56706 -0.00092 -0.02646 -0.02643 -0.05323 -1.62030 D24 0.06153 0.00109 -0.00441 -0.00279 -0.00817 0.05336 D25 -2.41942 0.00088 0.00234 0.00452 0.00700 -2.41242 D26 2.41978 -0.00089 -0.00229 -0.00473 -0.00716 2.41262 D27 -3.14028 -0.00001 -0.00002 -0.00026 -0.00027 -3.14055 D28 -1.69849 0.00172 0.00470 0.00923 0.01423 -1.68427 D29 3.14071 -0.00005 0.00007 -0.00001 0.00006 3.14078 D30 -2.41935 0.00083 0.00234 0.00446 0.00696 -2.41240 D31 3.14059 0.00005 0.00003 0.00010 0.00012 3.14071 D32 1.69661 -0.00171 -0.00460 -0.00914 -0.01404 1.68257 D33 2.41973 -0.00084 -0.00232 -0.00467 -0.00715 2.41258 D34 -2.49567 0.00032 0.00215 0.00508 0.00738 -2.48829 D35 -1.47858 0.00038 0.00247 0.00446 0.00703 -1.47155 D36 -2.04065 0.00033 0.00371 0.00371 0.00763 -2.03301 D37 1.63810 0.00017 0.01536 0.01414 0.02959 1.66769 D38 2.65519 0.00023 0.01568 0.01352 0.02924 2.68443 D39 2.09312 0.00018 0.01691 0.01277 0.02984 2.12297 D40 2.08561 -0.00074 0.00356 0.00093 0.00502 2.09063 D41 3.10270 -0.00068 0.00388 0.00031 0.00467 3.10736 D42 2.54063 -0.00073 0.00512 -0.00044 0.00527 2.54591 D43 2.54347 -0.00206 0.00295 -0.00530 -0.00149 2.54198 D44 -2.72262 -0.00201 0.00327 -0.00592 -0.00184 -2.72447 D45 2.99850 -0.00206 0.00451 -0.00667 -0.00124 2.99726 D46 -2.65556 -0.00021 -0.01578 -0.01345 -0.02926 -2.68482 D47 -1.63810 -0.00018 -0.01545 -0.01422 -0.02976 -1.66786 D48 -2.09101 -0.00018 -0.01691 -0.01291 -0.02997 -2.12098 D49 1.47821 -0.00037 -0.00246 -0.00452 -0.00707 1.47114 D50 2.49567 -0.00034 -0.00212 -0.00529 -0.00756 2.48810 D51 2.04276 -0.00034 -0.00359 -0.00397 -0.00778 2.03498 D52 -3.10482 0.00071 -0.00380 -0.00013 -0.00439 -3.10921 D53 -2.08736 0.00073 -0.00346 -0.00091 -0.00489 -2.09225 D54 -2.54027 0.00074 -0.00493 0.00041 -0.00511 -2.54537 D55 2.72043 0.00202 -0.00318 0.00607 0.00210 2.72253 D56 -2.54529 0.00205 -0.00284 0.00530 0.00160 -2.54369 D57 -2.99820 0.00205 -0.00430 0.00662 0.00139 -2.99681 D58 2.54064 -0.00073 0.00514 -0.00045 0.00529 2.54592 D59 2.99857 -0.00211 0.00454 -0.00674 -0.00127 2.99731 D60 -2.04060 0.00031 0.00373 0.00367 0.00762 -2.03299 D61 2.09309 0.00019 0.01693 0.01281 0.02990 2.12299 D62 2.08560 -0.00076 0.00359 0.00093 0.00505 2.09065 D63 2.54354 -0.00213 0.00299 -0.00537 -0.00150 2.54203 D64 -2.49564 0.00029 0.00217 0.00505 0.00738 -2.48826 D65 1.63805 0.00017 0.01538 0.01418 0.02966 1.66771 D66 3.10268 -0.00066 0.00388 0.00035 0.00469 3.10738 D67 -2.72257 -0.00203 0.00328 -0.00594 -0.00186 -2.72443 D68 -1.47856 0.00039 0.00246 0.00447 0.00703 -1.47154 D69 2.65513 0.00027 0.01567 0.01361 0.02931 2.68444 D70 -1.96704 -0.00322 -0.00168 -0.01416 -0.01464 -1.98168 D71 -1.00416 0.00400 0.00063 0.01670 0.01604 -0.98811 D72 -2.54034 0.00074 -0.00493 0.00045 -0.00507 -2.54541 D73 -2.99830 0.00210 -0.00433 0.00670 0.00144 -2.99687 D74 -2.09105 -0.00020 -0.01689 -0.01292 -0.02997 -2.12102 D75 2.04269 -0.00032 -0.00360 -0.00393 -0.00775 2.03494 D76 -3.10480 0.00068 -0.00379 -0.00016 -0.00441 -3.10921 D77 2.72042 0.00205 -0.00319 0.00609 0.00210 2.72252 D78 -2.65551 -0.00025 -0.01576 -0.01353 -0.02931 -2.68482 D79 1.47823 -0.00038 -0.00246 -0.00454 -0.00709 1.47114 D80 -2.08747 0.00076 -0.00347 -0.00086 -0.00485 -2.09232 D81 -2.54543 0.00212 -0.00287 0.00539 0.00165 -2.54377 D82 -1.63818 -0.00018 -0.01543 -0.01423 -0.02975 -1.66793 D83 2.49557 -0.00030 -0.00214 -0.00524 -0.00753 2.48803 D84 1.96553 0.00323 0.00166 0.01423 0.01471 1.98024 D85 1.00560 -0.00401 -0.00073 -0.01680 -0.01625 0.98935 D86 -0.41508 -0.00157 0.01221 0.00506 0.01724 -0.39784 D87 1.21487 0.00054 0.03408 0.02858 0.06193 1.27681 D88 -2.13386 -0.00312 -0.02511 -0.02800 -0.05368 -2.18755 D89 -0.06450 -0.00112 0.00462 0.00296 0.00857 -0.05594 D90 1.56545 0.00100 0.02650 0.02648 0.05326 1.61871 D91 -1.78328 -0.00266 -0.03269 -0.03010 -0.06236 -1.84564 D92 1.57016 -0.00031 -0.00502 0.00156 -0.00283 1.56733 D93 -3.08307 0.00180 0.01685 0.02508 0.04186 -3.04121 D94 -0.14862 -0.00185 -0.04234 -0.03150 -0.07376 -0.22237 D95 -1.37723 0.00155 0.05027 0.04123 0.09162 -1.28561 D96 0.25272 0.00366 0.07215 0.06475 0.13631 0.38904 D97 -3.09601 0.00001 0.01296 0.00817 0.02069 -3.07532 D98 0.41260 0.00157 -0.01205 -0.00495 -0.01695 0.39564 D99 2.13318 0.00312 0.02518 0.02802 0.05376 2.18694 D100 -1.21604 -0.00055 -0.03414 -0.02869 -0.06211 -1.27815 D101 0.06158 0.00111 -0.00440 -0.00283 -0.00821 0.05337 D102 1.78216 0.00266 0.03284 0.03014 0.06250 1.84467 D103 -1.56706 -0.00101 -0.02649 -0.02657 -0.05336 -1.62042 D104 1.37551 -0.00155 -0.05017 -0.04115 -0.09142 1.28409 D105 3.09609 0.00000 -0.01294 -0.00818 -0.02071 3.07539 D106 -0.25313 -0.00368 -0.07227 -0.06489 -0.13657 -0.38970 D107 -1.57185 0.00031 0.00514 -0.00149 0.00303 -1.56883 D108 0.14873 0.00186 0.04237 0.03147 0.07374 0.22247 D109 3.08269 -0.00182 -0.01696 -0.02523 -0.04213 3.04057 Item Value Threshold Converged? Maximum Force 0.013871 0.000450 NO RMS Force 0.002831 0.000300 NO Maximum Displacement 0.122173 0.001800 NO RMS Displacement 0.020925 0.001200 NO Predicted change in Energy=-8.806544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049125 0.927628 0.169034 2 6 0 -2.254000 0.297794 -0.000591 3 1 0 -1.049030 2.004502 0.177135 4 1 0 -2.349464 -0.767622 0.070435 5 1 0 -3.177235 0.837186 0.081580 6 6 0 0.155645 0.297289 -0.000474 7 1 0 1.078974 0.836695 0.081835 8 1 0 0.250959 -0.768148 0.071096 9 6 0 -1.049391 -0.404687 -2.369245 10 6 0 -2.253625 0.226501 -2.199987 11 1 0 -1.050476 -1.481551 -2.377350 12 1 0 -2.347968 1.291999 -2.271095 13 1 0 -3.177414 -0.311891 -2.282413 14 6 0 0.156018 0.224349 -2.199283 15 1 0 1.078768 -0.316096 -2.281324 16 1 0 0.252654 1.289662 -2.270899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370105 0.000000 3 H 1.076905 2.096758 0.000000 4 H 2.138802 1.072039 3.063851 0.000000 5 H 2.131826 1.072408 2.429201 1.805751 0.000000 6 C 1.370230 2.409645 2.096989 2.722983 3.377323 7 H 2.131824 3.377266 2.429250 3.785254 4.256209 8 H 2.139034 2.723269 3.064116 2.600424 3.785462 9 C 2.866692 2.748651 3.505459 2.788181 3.475128 10 C 2.748574 2.200550 3.203598 2.480379 2.536048 11 H 3.505455 3.203673 4.321800 2.861593 3.993242 12 H 2.788187 2.480415 2.861595 3.118461 2.535669 13 H 3.474999 2.535965 3.993128 2.535564 2.628467 14 C 2.748799 3.263100 3.204442 3.523218 4.085154 15 H 3.475490 4.084843 3.994586 4.181796 5.002692 16 H 2.789080 3.524403 2.863258 4.060207 4.183663 6 7 8 9 10 6 C 0.000000 7 H 1.072506 0.000000 8 H 1.072084 1.805891 0.000000 9 C 2.748811 3.475451 2.788957 0.000000 10 C 3.263043 4.084759 3.524214 1.370119 0.000000 11 H 3.204456 3.994547 2.863139 1.076895 2.096776 12 H 3.523243 4.181807 4.060109 2.138850 1.072027 13 H 4.085050 5.002575 4.183410 2.131815 1.072403 14 C 2.200019 2.535807 2.479654 1.370249 2.409644 15 H 2.535877 2.629343 2.534462 2.131815 3.377257 16 H 2.479726 2.534431 3.117615 2.139115 2.723375 11 12 13 14 15 11 H 0.000000 12 H 3.063879 0.000000 13 H 2.429194 1.805705 0.000000 14 C 2.097005 2.723046 3.377311 0.000000 15 H 2.429235 3.785312 4.256184 1.072510 0.000000 16 H 3.064164 2.600623 3.785561 1.072081 1.805832 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 -1.399627 -0.000075 0.309003 2 6 0 -1.070627 1.204551 -0.254756 3 1 0 -1.690598 0.000360 1.345854 4 1 0 -0.859033 1.299463 -1.301412 5 1 0 -1.291939 2.128023 0.243521 6 6 0 -1.070076 -1.205094 -0.253895 7 1 0 -1.291117 -2.128186 0.245416 8 1 0 -0.858959 -1.300961 -1.300605 9 6 0 1.399655 0.000456 -0.309011 10 6 0 1.070121 1.204940 0.254773 11 1 0 1.690627 0.001011 -1.345851 12 1 0 0.858543 1.299835 1.301420 13 1 0 1.291009 2.128493 -0.243530 14 6 0 1.070540 -1.204704 0.253890 15 1 0 1.292003 -2.127691 -0.245438 16 1 0 0.859542 -1.300788 1.300602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593899 3.7833975 2.3812464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4713096308 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) = -231.611452391 A.U. after 11 cycles Convg = 0.2436D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029259 0.007939073 0.010075739 2 6 -0.007952448 -0.003650433 -0.019882634 3 1 0.000018659 -0.000226367 0.003220679 4 1 0.002274422 -0.000152213 0.005325748 5 1 -0.000009074 0.001401946 0.004160750 6 6 0.008037572 -0.003661428 -0.019975740 7 1 -0.000039282 0.001344583 0.004160479 8 1 -0.002291263 -0.000110807 0.005355400 9 6 -0.000033485 -0.007895285 -0.010063142 10 6 -0.007958464 0.003635769 0.019873152 11 1 0.000019859 0.000221242 -0.003219377 12 1 0.002284845 0.000159185 -0.005322373 13 1 -0.000014222 -0.001405661 -0.004165291 14 6 0.008037171 0.003631187 0.019960408 15 1 -0.000040465 -0.001347486 -0.004153718 16 1 -0.002304567 0.000116694 -0.005350081 ------------------------------------------------------------------- Cartesian Forces: Max 0.019975740 RMS 0.007155172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004722412 RMS 0.001197600 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 Update second derivatives using D2CorX and points 3 4 DE= -1.02D-02 DEPred=-8.81D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 6.88D-01 DXNew= 8.4853D-01 2.0626D+00 Trust test= 1.16D+00 RLast= 6.88D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01327 0.01882 0.01893 0.02663 0.02809 Eigenvalues --- 0.03505 0.03915 0.03932 0.03995 0.04162 Eigenvalues --- 0.04603 0.04836 0.04877 0.05277 0.05350 Eigenvalues --- 0.05911 0.06034 0.06341 0.06342 0.06522 Eigenvalues --- 0.07198 0.07627 0.09300 0.09639 0.09853 Eigenvalues --- 0.10819 0.25957 0.26172 0.26451 0.26640 Eigenvalues --- 0.27903 0.28404 0.29286 0.29597 0.32190 Eigenvalues --- 0.32617 0.33012 0.35931 0.36542 0.36675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.33676131D-03 EMin= 1.32709824D-02 Quartic linear search produced a step of 0.74878. Iteration 1 RMS(Cart)= 0.01964003 RMS(Int)= 0.00124334 Iteration 2 RMS(Cart)= 0.00050031 RMS(Int)= 0.00108723 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00108723 Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00010127 Iteration 2 RMS(Cart)= 0.00002084 RMS(Int)= 0.00010924 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00012513 Iteration 4 RMS(Cart)= 0.00001313 RMS(Int)= 0.00014184 Iteration 5 RMS(Cart)= 0.00001042 RMS(Int)= 0.00015687 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00016962 Iteration 7 RMS(Cart)= 0.00000657 RMS(Int)= 0.00018014 Iteration 8 RMS(Cart)= 0.00000521 RMS(Int)= 0.00018871 Iteration 9 RMS(Cart)= 0.00000414 RMS(Int)= 0.00019562 Iteration 10 RMS(Cart)= 0.00000328 RMS(Int)= 0.00020118 Iteration 11 RMS(Cart)= 0.00000261 RMS(Int)= 0.00020562 Iteration 12 RMS(Cart)= 0.00000207 RMS(Int)= 0.00020917 Iteration 13 RMS(Cart)= 0.00000164 RMS(Int)= 0.00021201 Iteration 14 RMS(Cart)= 0.00000130 RMS(Int)= 0.00021426 Iteration 15 RMS(Cart)= 0.00000104 RMS(Int)= 0.00021606 Iteration 16 RMS(Cart)= 0.00000082 RMS(Int)= 0.00021749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58912 0.00471 0.02635 -0.00828 0.01783 2.60696 R2 2.03506 -0.00020 0.00152 -0.00191 -0.00038 2.03467 R3 2.58936 0.00472 0.02639 -0.00824 0.01791 2.60727 R4 5.41726 0.00174 0.16280 0.01317 0.17752 5.59478 R5 5.19405 0.00080 0.08906 0.00019 0.08892 5.28297 R6 5.26891 0.00107 0.11026 0.01860 0.13105 5.39996 R7 5.19448 0.00080 0.08884 0.00019 0.08870 5.28318 R8 5.27060 0.00107 0.11036 0.01854 0.13110 5.40170 R9 2.02586 0.00004 -0.00415 0.00471 0.00010 2.02596 R10 2.02656 0.00127 0.00712 -0.00215 0.00507 2.03163 R11 5.19420 0.00079 0.08895 0.00021 0.08881 5.28301 R12 4.15844 -0.00327 0.00000 0.00000 -0.00007 4.15837 R13 4.68730 -0.00037 0.01981 0.02716 0.04711 4.73442 R14 4.79228 -0.00069 0.04730 0.01945 0.06680 4.85907 R15 5.26890 0.00100 0.11012 0.01874 0.13110 5.40000 R16 4.68724 -0.00050 0.01969 0.02722 0.04710 4.73434 R17 4.79244 -0.00069 0.04720 0.01941 0.06664 4.85908 R18 2.02674 0.00122 0.00689 -0.00210 0.00489 2.03164 R19 2.02594 0.00002 -0.00420 0.00466 0.00000 2.02595 R20 5.19450 0.00079 0.08894 0.00022 0.08881 5.28331 R21 4.15743 -0.00328 0.00000 0.00000 -0.00007 4.15737 R22 4.79211 -0.00072 0.04704 0.01942 0.06652 4.85863 R23 4.68600 -0.00038 0.02024 0.02726 0.04765 4.73365 R24 4.79198 -0.00071 0.04711 0.01944 0.06659 4.85857 R25 5.27036 0.00100 0.11045 0.01874 0.13143 5.40180 R26 4.68587 -0.00051 0.02013 0.02735 0.04767 4.73354 R27 2.58915 0.00467 0.02636 -0.00830 0.01787 2.60702 R28 2.03504 -0.00020 0.00151 -0.00187 -0.00036 2.03467 R29 2.58940 0.00468 0.02638 -0.00825 0.01794 2.60734 R30 2.02584 0.00013 -0.00409 0.00467 0.00006 2.02590 R31 2.02655 0.00127 0.00712 -0.00214 0.00508 2.03162 R32 2.02675 0.00122 0.00688 -0.00209 0.00488 2.03163 R33 2.02594 0.00010 -0.00415 0.00461 -0.00005 2.02589 A1 2.04957 0.00003 -0.00486 0.00487 -0.00014 2.04944 A2 2.14889 -0.00016 -0.00459 -0.00816 -0.01705 2.13184 A3 1.73277 0.00019 -0.03125 -0.00638 -0.03798 1.69479 A4 1.94101 -0.00054 -0.04356 -0.00931 -0.05291 1.88810 A5 2.04976 0.00002 -0.00494 0.00472 -0.00035 2.04942 A6 2.06168 0.00108 -0.00491 0.01022 0.00516 2.06684 A7 1.83548 0.00071 0.00618 0.00957 0.01548 1.85096 A8 1.44642 0.00072 0.01456 0.00923 0.02362 1.47004 A9 1.83619 0.00071 0.00606 0.00949 0.01528 1.85146 A10 1.44722 0.00072 0.01444 0.00915 0.02342 1.47064 A11 1.73284 0.00019 -0.03127 -0.00639 -0.03801 1.69484 A12 1.94061 -0.00053 -0.04350 -0.00926 -0.05280 1.88780 A13 0.77530 0.00022 -0.02056 -0.00422 -0.02469 0.75061 A14 0.77528 0.00021 -0.02055 -0.00425 -0.02472 0.75056 A15 0.90747 0.00158 -0.00815 -0.00531 -0.01422 0.89325 A16 1.02820 0.00077 -0.01483 -0.00885 -0.02417 1.00403 A17 1.02820 0.00078 -0.01483 -0.00879 -0.02411 1.00409 A18 0.97018 0.00006 -0.01543 -0.01380 -0.02963 0.94056 A19 2.12582 -0.00193 -0.01262 -0.00485 -0.02114 2.10469 A20 2.11341 -0.00048 -0.00185 -0.01231 -0.01750 2.09591 A21 2.14377 0.00069 0.03154 -0.00038 0.03101 2.17477 A22 2.00218 0.00162 -0.00405 0.00884 0.00181 2.00399 A23 2.04386 0.00168 0.00911 0.01299 0.02223 2.06609 A24 1.35744 0.00159 0.01495 0.01451 0.03028 1.38772 A25 2.17958 0.00183 0.01834 0.00959 0.02764 2.20722 A26 1.40597 0.00136 0.02661 0.01189 0.03921 1.44519 A27 1.44687 0.00088 0.02272 0.01665 0.03964 1.48651 A28 0.83688 0.00041 -0.00998 -0.00386 -0.01476 0.82212 A29 0.82677 0.00101 -0.00674 -0.00643 -0.01373 0.81304 A30 0.73614 0.00076 -0.00607 -0.00106 -0.00784 0.72830 A31 2.11308 -0.00047 -0.00197 -0.01217 -0.01749 2.09559 A32 2.12596 -0.00195 -0.01256 -0.00499 -0.02123 2.10474 A33 2.14433 0.00068 0.03139 -0.00038 0.03086 2.17519 A34 2.00221 0.00163 -0.00407 0.00880 0.00174 2.00395 A35 2.17972 0.00184 0.01835 0.00961 0.02768 2.20739 A36 1.44777 0.00088 0.02274 0.01654 0.03956 1.48733 A37 1.40536 0.00138 0.02666 0.01203 0.03940 1.44476 A38 1.35646 0.00161 0.01521 0.01468 0.03071 1.38717 A39 2.04357 0.00168 0.00931 0.01308 0.02252 2.06609 A40 0.82675 0.00101 -0.00679 -0.00638 -0.01373 0.81302 A41 0.83705 0.00041 -0.01001 -0.00390 -0.01484 0.82221 A42 0.73630 0.00075 -0.00615 -0.00107 -0.00793 0.72837 A43 0.77528 0.00023 -0.02054 -0.00420 -0.02465 0.75063 A44 0.77527 0.00022 -0.02055 -0.00423 -0.02469 0.75058 A45 2.06168 0.00107 -0.00490 0.01023 0.00517 2.06686 A46 0.90746 0.00159 -0.00816 -0.00531 -0.01424 0.89321 A47 1.02817 0.00079 -0.01482 -0.00882 -0.02413 1.00403 A48 1.83549 0.00070 0.00618 0.00957 0.01548 1.85097 A49 1.73282 0.00020 -0.03131 -0.00640 -0.03805 1.69477 A50 1.02818 0.00080 -0.01483 -0.00877 -0.02409 1.00409 A51 0.97013 0.00010 -0.01539 -0.01375 -0.02953 0.94060 A52 1.44643 0.00072 0.01456 0.00923 0.02362 1.47005 A53 1.94058 -0.00051 -0.04353 -0.00924 -0.05281 1.88776 A54 1.73271 0.00021 -0.03121 -0.00639 -0.03795 1.69476 A55 1.83620 0.00070 0.00604 0.00950 0.01527 1.85146 A56 1.94093 -0.00052 -0.04352 -0.00929 -0.05284 1.88809 A57 1.44722 0.00072 0.01444 0.00915 0.02342 1.47064 A58 2.04959 0.00001 -0.00489 0.00487 -0.00017 2.04943 A59 2.14884 -0.00013 -0.00454 -0.00817 -0.01700 2.13184 A60 2.04978 0.00001 -0.00497 0.00473 -0.00038 2.04940 A61 0.83688 0.00043 -0.00997 -0.00383 -0.01473 0.82216 A62 0.82678 0.00101 -0.00675 -0.00643 -0.01375 0.81303 A63 2.17951 0.00184 0.01838 0.00962 0.02771 2.20721 A64 0.73615 0.00075 -0.00608 -0.00107 -0.00785 0.72829 A65 2.04392 0.00172 0.00916 0.01297 0.02226 2.06618 A66 1.40590 0.00136 0.02664 0.01189 0.03924 1.44514 A67 2.14381 0.00069 0.03149 -0.00037 0.03096 2.17477 A68 1.35747 0.00165 0.01502 0.01450 0.03033 1.38780 A69 1.44680 0.00088 0.02276 0.01667 0.03971 1.48651 A70 2.12590 -0.00199 -0.01271 -0.00493 -0.02134 2.10456 A71 2.11338 -0.00046 -0.00181 -0.01230 -0.01745 2.09593 A72 2.00213 0.00165 -0.00401 0.00890 0.00194 2.00406 A73 0.82677 0.00101 -0.00679 -0.00638 -0.01374 0.81303 A74 0.83702 0.00042 -0.00998 -0.00387 -0.01477 0.82226 A75 2.17978 0.00184 0.01833 0.00960 0.02765 2.20744 A76 0.73635 0.00074 -0.00617 -0.00110 -0.00796 0.72839 A77 2.14435 0.00069 0.03144 -0.00037 0.03090 2.17525 A78 1.44783 0.00088 0.02271 0.01653 0.03953 1.48736 A79 1.35649 0.00167 0.01528 0.01468 0.03077 1.38726 A80 1.40545 0.00137 0.02661 0.01198 0.03930 1.44475 A81 2.04366 0.00173 0.00936 0.01305 0.02253 2.06619 A82 2.11303 -0.00046 -0.00194 -0.01215 -0.01743 2.09559 A83 2.12607 -0.00200 -0.01266 -0.00509 -0.02146 2.10461 A84 2.00211 0.00165 -0.00402 0.00889 0.00190 2.00400 D1 -3.04128 0.00169 0.03129 0.02631 0.05642 -2.98486 D2 -0.22241 -0.00098 -0.05523 -0.00337 -0.05779 -0.28020 D3 1.56738 0.00041 -0.00217 0.01008 0.00862 1.57600 D4 0.38890 0.00213 0.10198 0.01963 0.11927 0.50817 D5 -3.07542 -0.00054 0.01546 -0.01005 0.00507 -3.07035 D6 -1.28562 0.00084 0.06852 0.00340 0.07148 -1.21414 D7 1.27671 0.00071 0.04631 0.01709 0.06194 1.33865 D8 -2.18761 -0.00196 -0.04020 -0.01259 -0.05227 -2.23988 D9 -0.39781 -0.00057 0.01285 0.00086 0.01414 -0.38367 D10 1.61860 0.00110 0.03984 0.01832 0.05706 1.67566 D11 -1.84572 -0.00156 -0.04668 -0.01136 -0.05714 -1.90286 D12 -0.05592 -0.00018 0.00638 0.00209 0.00927 -0.04665 D13 3.07537 0.00055 -0.01549 0.01009 -0.00505 3.07032 D14 -0.38952 -0.00213 -0.10217 -0.01968 -0.11950 -0.50902 D15 1.28413 -0.00084 -0.06842 -0.00330 -0.07128 1.21286 D16 0.22240 0.00098 0.05520 0.00339 0.05777 0.28017 D17 3.04069 -0.00170 -0.03148 -0.02638 -0.05668 2.98401 D18 -1.56884 -0.00041 0.00227 -0.01000 -0.00846 -1.57730 D19 2.18687 0.00196 0.04028 0.01265 0.05240 2.23927 D20 -1.27803 -0.00072 -0.04639 -0.01713 -0.06205 -1.34008 D21 0.39563 0.00057 -0.01265 -0.00075 -0.01382 0.38180 D22 1.84460 0.00157 0.04682 0.01144 0.05735 1.90195 D23 -1.62030 -0.00111 -0.03986 -0.01833 -0.05710 -1.67739 D24 0.05336 0.00018 -0.00612 -0.00195 -0.00887 0.04449 D25 -2.41242 -0.00012 0.00524 -0.00787 -0.00255 -2.41497 D26 2.41262 0.00011 -0.00536 0.00775 0.00230 2.41492 D27 -3.14055 -0.00001 -0.00021 -0.00016 -0.00037 -3.14092 D28 -1.68427 -0.00026 0.01065 -0.01559 -0.00477 -1.68904 D29 3.14078 -0.00003 0.00005 0.00003 0.00008 3.14085 D30 -2.41240 -0.00015 0.00521 -0.00789 -0.00259 -2.41499 D31 3.14071 0.00003 0.00009 0.00009 0.00017 3.14088 D32 1.68257 0.00026 -0.01051 0.01570 0.00502 1.68758 D33 2.41258 0.00014 -0.00535 0.00779 0.00235 2.41493 D34 -2.48829 0.00001 0.00553 0.00030 0.00592 -2.48237 D35 -1.47155 0.00037 0.00526 0.00392 0.00919 -1.46236 D36 -2.03301 0.00007 0.00572 -0.00245 0.00334 -2.02967 D37 1.66769 -0.00036 0.02216 -0.00565 0.01685 1.68454 D38 2.68443 0.00000 0.02189 -0.00203 0.02012 2.70455 D39 2.12297 -0.00029 0.02235 -0.00840 0.01427 2.13724 D40 2.09063 -0.00063 0.00376 -0.00376 0.00050 2.09113 D41 3.10736 -0.00027 0.00349 -0.00014 0.00377 3.11114 D42 2.54591 -0.00057 0.00395 -0.00651 -0.00208 2.54383 D43 2.54198 -0.00076 -0.00111 -0.00005 -0.00052 2.54146 D44 -2.72447 -0.00040 -0.00138 0.00356 0.00276 -2.72171 D45 2.99726 -0.00070 -0.00093 -0.00281 -0.00309 2.99417 D46 -2.68482 0.00001 -0.02191 0.00211 -0.02006 -2.70488 D47 -1.66786 0.00036 -0.02228 0.00569 -0.01693 -1.68479 D48 -2.12098 0.00029 -0.02244 0.00823 -0.01454 -2.13553 D49 1.47114 -0.00036 -0.00529 -0.00398 -0.00928 1.46186 D50 2.48810 -0.00001 -0.00566 -0.00040 -0.00615 2.48196 D51 2.03498 -0.00008 -0.00582 0.00214 -0.00376 2.03122 D52 -3.10921 0.00028 -0.00329 0.00024 -0.00347 -3.11268 D53 -2.09225 0.00064 -0.00366 0.00382 -0.00034 -2.09259 D54 -2.54537 0.00057 -0.00382 0.00636 0.00205 -2.54333 D55 2.72253 0.00041 0.00157 -0.00345 -0.00245 2.72008 D56 -2.54369 0.00076 0.00120 0.00013 0.00068 -2.54301 D57 -2.99681 0.00069 0.00104 0.00267 0.00307 -2.99375 D58 2.54592 -0.00057 0.00396 -0.00654 -0.00209 2.54383 D59 2.99731 -0.00073 -0.00095 -0.00285 -0.00314 2.99417 D60 -2.03299 0.00006 0.00570 -0.00247 0.00331 -2.02968 D61 2.12299 -0.00029 0.02239 -0.00843 0.01430 2.13728 D62 2.09065 -0.00065 0.00378 -0.00380 0.00048 2.09113 D63 2.54203 -0.00080 -0.00113 -0.00011 -0.00057 2.54146 D64 -2.48826 -0.00002 0.00552 0.00027 0.00588 -2.48238 D65 1.66771 -0.00036 0.02221 -0.00569 0.01687 1.68458 D66 3.10738 -0.00026 0.00352 -0.00015 0.00378 3.11116 D67 -2.72443 -0.00042 -0.00139 0.00354 0.00273 -2.72170 D68 -1.47154 0.00037 0.00526 0.00391 0.00918 -1.46236 D69 2.68444 0.00003 0.02195 -0.00204 0.02017 2.70460 D70 -1.98168 -0.00166 -0.01096 -0.00946 -0.01933 -2.00101 D71 -0.98811 0.00214 0.01201 0.01256 0.02343 -0.96469 D72 -2.54541 0.00057 -0.00380 0.00639 0.00210 -2.54331 D73 -2.99687 0.00072 0.00108 0.00271 0.00313 -2.99374 D74 -2.12102 0.00028 -0.02244 0.00825 -0.01452 -2.13554 D75 2.03494 -0.00007 -0.00580 0.00218 -0.00371 2.03123 D76 -3.10921 0.00027 -0.00330 0.00024 -0.00347 -3.11268 D77 2.72252 0.00042 0.00157 -0.00344 -0.00245 2.72008 D78 -2.68482 -0.00002 -0.02195 0.00211 -0.02009 -2.70492 D79 1.47114 -0.00037 -0.00531 -0.00397 -0.00929 1.46186 D80 -2.09232 0.00065 -0.00363 0.00387 -0.00026 -2.09258 D81 -2.54377 0.00080 0.00124 0.00019 0.00077 -2.54300 D82 -1.66793 0.00036 -0.02228 0.00574 -0.01688 -1.68481 D83 2.48803 0.00001 -0.00564 -0.00034 -0.00607 2.48196 D84 1.98024 0.00167 0.01101 0.00959 0.01951 1.99975 D85 0.98935 -0.00216 -0.01217 -0.01268 -0.02371 0.96565 D86 -0.39784 -0.00056 0.01291 0.00086 0.01423 -0.38362 D87 1.27681 0.00077 0.04638 0.01705 0.06191 1.33872 D88 -2.18755 -0.00196 -0.04020 -0.01263 -0.05230 -2.23984 D89 -0.05594 -0.00018 0.00641 0.00208 0.00932 -0.04662 D90 1.61871 0.00115 0.03988 0.01827 0.05701 1.67572 D91 -1.84564 -0.00158 -0.04669 -0.01141 -0.05720 -1.90284 D92 1.56733 0.00041 -0.00212 0.01008 0.00871 1.57604 D93 -3.04121 0.00174 0.03135 0.02627 0.05640 -2.98481 D94 -0.22237 -0.00099 -0.05523 -0.00341 -0.05781 -0.28019 D95 -1.28561 0.00085 0.06860 0.00342 0.07160 -1.21401 D96 0.38904 0.00218 0.10207 0.01961 0.11929 0.50833 D97 -3.07532 -0.00055 0.01549 -0.01008 0.00508 -3.07024 D98 0.39564 0.00056 -0.01270 -0.00075 -0.01389 0.38175 D99 2.18694 0.00196 0.04025 0.01265 0.05237 2.23931 D100 -1.27815 -0.00078 -0.04650 -0.01707 -0.06205 -1.34020 D101 0.05337 0.00018 -0.00615 -0.00195 -0.00892 0.04445 D102 1.84467 0.00158 0.04680 0.01145 0.05734 1.90200 D103 -1.62042 -0.00116 -0.03995 -0.01826 -0.05708 -1.67750 D104 1.28409 -0.00085 -0.06845 -0.00331 -0.07134 1.21275 D105 3.07539 0.00055 -0.01551 0.01008 -0.00508 3.07030 D106 -0.38970 -0.00219 -0.10226 -0.01963 -0.11950 -0.50920 D107 -1.56883 -0.00040 0.00227 -0.01000 -0.00848 -1.57731 D108 0.22247 0.00099 0.05521 0.00340 0.05777 0.28025 D109 3.04057 -0.00174 -0.03154 -0.02632 -0.05664 2.98393 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.118664 0.001800 NO RMS Displacement 0.019818 0.001200 NO Predicted change in Energy=-2.578917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049095 0.937793 0.216676 2 6 0 -2.256654 0.307262 -0.000967 3 1 0 -1.048827 2.014244 0.239899 4 1 0 -2.344426 -0.755717 0.107439 5 1 0 -3.177060 0.850365 0.116149 6 6 0 0.158337 0.306606 -0.000820 7 1 0 1.078810 0.849560 0.116487 8 1 0 0.245820 -0.756313 0.108345 9 6 0 -1.049390 -0.414831 -2.416905 10 6 0 -2.256361 0.217024 -2.199632 11 1 0 -1.050296 -1.491282 -2.440144 12 1 0 -2.342825 1.280070 -2.308126 13 1 0 -3.177328 -0.325058 -2.317036 14 6 0 0.158689 0.215016 -2.198897 15 1 0 1.078605 -0.328938 -2.315906 16 1 0 0.247291 1.277808 -2.308108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379542 0.000000 3 H 1.076701 2.104911 0.000000 4 H 2.134899 1.072091 3.060851 0.000000 5 H 2.132132 1.075093 2.428848 1.809103 0.000000 6 C 1.379707 2.414990 2.105046 2.721043 3.381453 7 H 2.132088 3.381302 2.428695 3.780945 4.255870 8 H 2.135073 2.721307 3.060948 2.590247 3.781214 9 C 2.960632 2.795649 3.599863 2.857557 3.541760 10 C 2.795629 2.200515 3.261817 2.505305 2.571313 11 H 3.599875 3.261846 4.412635 2.950595 4.067072 12 H 2.857536 2.505347 2.950572 3.159016 2.599559 13 H 3.541732 2.571312 4.067035 2.599475 2.702223 14 C 2.795736 3.266999 3.262368 3.539364 4.109785 15 H 3.541989 4.109458 4.067999 4.215672 5.041462 16 H 2.858454 3.540423 2.952051 4.084983 4.217335 6 7 8 9 10 6 C 0.000000 7 H 1.075096 0.000000 8 H 1.072085 1.809079 0.000000 9 C 2.795808 3.542033 2.858507 0.000000 10 C 3.267042 4.109486 3.540487 1.379575 0.000000 11 H 3.262437 4.068046 2.952099 1.076702 2.104934 12 H 3.539364 4.215646 4.085005 2.134829 1.072061 13 H 4.109807 5.041476 4.217392 2.132171 1.075089 14 C 2.199984 2.571045 2.504882 1.379743 2.415051 15 H 2.571076 2.702850 2.598686 2.132122 3.381360 16 H 2.504940 2.598746 3.158622 2.135005 2.721269 11 12 13 14 15 11 H 0.000000 12 H 3.060792 0.000000 13 H 2.428889 1.809119 0.000000 14 C 2.105065 2.721000 3.381516 0.000000 15 H 2.428723 3.780893 4.255935 1.075092 0.000000 16 H 3.060886 2.590117 3.781174 1.072055 1.809082 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 -1.450195 0.000255 0.297013 2 6 0 -1.070854 1.207481 -0.252389 3 1 0 -1.762244 0.000596 1.327504 4 1 0 -0.889201 1.294637 -1.305377 5 1 0 -1.329769 2.128182 0.238629 6 6 0 -1.070911 -1.207509 -0.251660 7 1 0 -1.330039 -2.127688 0.240230 8 1 0 -0.890011 -1.295610 -1.304694 9 6 0 1.450235 0.000096 -0.296994 10 6 0 1.070985 1.207400 0.252382 11 1 0 1.762299 0.000393 -1.327481 12 1 0 0.889406 1.294481 1.305358 13 1 0 1.329972 2.128073 -0.238642 14 6 0 1.070726 -1.207651 0.251650 15 1 0 1.329767 -2.127862 -0.240216 16 1 0 0.889899 -1.295636 1.304676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610751 3.6644462 2.3276559 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 227.7924137891 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) = -231.614409328 A.U. after 11 cycles Convg = 0.3107D-08 -V/T = 2.0021 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 -0.000016460 0.001995652 -0.007359052 2 6 -0.003466960 -0.000715738 -0.012170961 3 1 0.000002362 -0.000183762 0.003253878 4 1 0.001047062 -0.000575796 0.001348372 5 1 0.000684865 -0.000318716 0.001483726 6 6 0.003483431 -0.000728882 -0.012299992 7 1 -0.000673535 -0.000332629 0.001487461 8 1 -0.001059145 -0.000580532 0.001362991 9 6 -0.000018174 -0.001994742 0.007381658 10 6 -0.003421946 0.000695839 0.012160470 11 1 0.000003064 0.000182685 -0.003252951 12 1 0.001033326 0.000598179 -0.001343867 13 1 0.000684804 0.000318937 -0.001486988 14 6 0.003433032 0.000700463 0.012279407 15 1 -0.000671205 0.000333241 -0.001487040 16 1 -0.001044521 0.000605801 -0.001357112 ------------------------------------------------------------------- Cartesian Forces: Max 0.012299992 RMS 0.004107391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639376 RMS 0.000675119 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 4 5 DE= -2.96D-03 DEPred=-2.58D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 6.18D-01 DXNew= 1.4270D+00 1.8527D+00 Trust test= 1.15D+00 RLast= 6.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.01275 0.01825 0.01858 0.02550 0.02703 Eigenvalues --- 0.03422 0.03861 0.03956 0.04003 0.04221 Eigenvalues --- 0.04493 0.04728 0.04850 0.05405 0.05453 Eigenvalues --- 0.05944 0.06043 0.06313 0.06554 0.06671 Eigenvalues --- 0.07273 0.07312 0.09405 0.09713 0.09785 Eigenvalues --- 0.10926 0.26006 0.26227 0.26385 0.26470 Eigenvalues --- 0.27739 0.28161 0.28844 0.29334 0.32062 Eigenvalues --- 0.32492 0.33267 0.35227 0.36542 0.36619 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.16220241D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05223 -0.05223 Iteration 1 RMS(Cart)= 0.00312455 RMS(Int)= 0.00004253 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00003908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003908 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60696 0.00185 0.00093 0.00300 0.00392 2.61088 R2 2.03467 -0.00011 -0.00002 -0.00034 -0.00036 2.03431 R3 2.60727 0.00187 0.00094 0.00303 0.00396 2.61123 R4 5.59478 -0.00152 0.00927 -0.01721 -0.00789 5.58689 R5 5.28297 -0.00123 0.00464 -0.00764 -0.00300 5.27997 R6 5.39996 -0.00049 0.00684 -0.00300 0.00390 5.40386 R7 5.28318 -0.00124 0.00463 -0.00762 -0.00300 5.28018 R8 5.40170 -0.00049 0.00685 -0.00305 0.00386 5.40556 R9 2.02596 0.00066 0.00001 0.00164 0.00165 2.02761 R10 2.03163 0.00009 0.00027 -0.00087 -0.00059 2.03104 R11 5.28301 -0.00126 0.00464 -0.00764 -0.00300 5.28001 R12 4.15837 -0.00261 0.00000 0.00000 0.00000 4.15837 R13 4.73442 -0.00061 0.00246 0.01173 0.01421 4.74863 R14 4.85907 -0.00123 0.00349 0.00661 0.01010 4.86917 R15 5.40000 -0.00051 0.00685 -0.00306 0.00385 5.40385 R16 4.73434 -0.00067 0.00246 0.01172 0.01420 4.74854 R17 4.85908 -0.00124 0.00348 0.00662 0.01010 4.86918 R18 2.03164 0.00011 0.00026 -0.00086 -0.00059 2.03105 R19 2.02595 0.00067 0.00000 0.00165 0.00166 2.02761 R20 5.28331 -0.00126 0.00464 -0.00766 -0.00303 5.28028 R21 4.15737 -0.00264 0.00000 0.00000 0.00000 4.15737 R22 4.85863 -0.00124 0.00347 0.00660 0.01007 4.86870 R23 4.73365 -0.00062 0.00249 0.01180 0.01430 4.74795 R24 4.85857 -0.00125 0.00348 0.00662 0.01010 4.86867 R25 5.40180 -0.00051 0.00686 -0.00313 0.00380 5.40559 R26 4.73354 -0.00068 0.00249 0.01180 0.01431 4.74785 R27 2.60702 0.00184 0.00093 0.00295 0.00387 2.61089 R28 2.03467 -0.00011 -0.00002 -0.00034 -0.00036 2.03431 R29 2.60734 0.00186 0.00094 0.00298 0.00390 2.61124 R30 2.02590 0.00071 0.00000 0.00171 0.00172 2.02762 R31 2.03162 0.00008 0.00027 -0.00086 -0.00059 2.03104 R32 2.03163 0.00009 0.00025 -0.00085 -0.00059 2.03104 R33 2.02589 0.00071 0.00000 0.00172 0.00172 2.02761 A1 2.04944 0.00000 -0.00001 0.00213 0.00209 2.05152 A2 2.13184 0.00018 -0.00089 0.00128 0.00027 2.13211 A3 1.69479 0.00043 -0.00198 0.00470 0.00270 1.69749 A4 1.88810 0.00020 -0.00276 0.00322 0.00043 1.88853 A5 2.04942 0.00000 -0.00002 0.00212 0.00207 2.05148 A6 2.06684 0.00082 0.00027 0.00974 0.01000 2.07684 A7 1.85096 0.00056 0.00081 0.00701 0.00780 1.85876 A8 1.47004 0.00036 0.00123 0.00628 0.00753 1.47757 A9 1.85146 0.00056 0.00080 0.00699 0.00776 1.85923 A10 1.47064 0.00036 0.00122 0.00625 0.00749 1.47813 A11 1.69484 0.00043 -0.00199 0.00468 0.00268 1.69751 A12 1.88780 0.00020 -0.00276 0.00323 0.00045 1.88826 A13 0.75061 0.00039 -0.00129 0.00125 -0.00005 0.75056 A14 0.75056 0.00039 -0.00129 0.00124 -0.00006 0.75050 A15 0.89325 0.00096 -0.00074 0.00280 0.00204 0.89529 A16 1.00403 0.00067 -0.00126 0.00043 -0.00085 1.00318 A17 1.00409 0.00067 -0.00126 0.00046 -0.00083 1.00326 A18 0.94056 0.00027 -0.00155 -0.00264 -0.00421 0.93635 A19 2.10469 -0.00085 -0.00110 -0.00511 -0.00635 2.09834 A20 2.09591 -0.00014 -0.00091 -0.00031 -0.00133 2.09458 A21 2.17477 0.00003 0.00162 -0.00573 -0.00412 2.17065 A22 2.00399 0.00045 0.00009 0.00334 0.00328 2.00727 A23 2.06609 0.00107 0.00116 0.00607 0.00721 2.07330 A24 1.38772 0.00087 0.00158 0.00846 0.01008 1.39780 A25 2.20722 0.00116 0.00144 0.00605 0.00749 2.21471 A26 1.44519 0.00070 0.00205 0.00650 0.00859 1.45377 A27 1.48651 0.00058 0.00207 0.00396 0.00606 1.49257 A28 0.82212 0.00045 -0.00077 -0.00022 -0.00103 0.82109 A29 0.81304 0.00056 -0.00072 0.00069 -0.00004 0.81300 A30 0.72830 0.00042 -0.00041 -0.00046 -0.00090 0.72740 A31 2.09559 -0.00013 -0.00091 -0.00025 -0.00126 2.09433 A32 2.10474 -0.00086 -0.00111 -0.00519 -0.00642 2.09831 A33 2.17519 0.00004 0.00161 -0.00573 -0.00412 2.17107 A34 2.00395 0.00045 0.00009 0.00332 0.00326 2.00721 A35 2.20739 0.00116 0.00145 0.00606 0.00751 2.21490 A36 1.48733 0.00057 0.00207 0.00389 0.00598 1.49331 A37 1.44476 0.00070 0.00206 0.00657 0.00867 1.45342 A38 1.38717 0.00088 0.00160 0.00857 0.01021 1.39738 A39 2.06609 0.00108 0.00118 0.00613 0.00728 2.07337 A40 0.81302 0.00056 -0.00072 0.00072 -0.00001 0.81301 A41 0.82221 0.00045 -0.00078 -0.00024 -0.00105 0.82116 A42 0.72837 0.00042 -0.00041 -0.00046 -0.00090 0.72747 A43 0.75063 0.00040 -0.00129 0.00124 -0.00006 0.75057 A44 0.75058 0.00040 -0.00129 0.00123 -0.00007 0.75051 A45 2.06686 0.00082 0.00027 0.00974 0.00999 2.07685 A46 0.89321 0.00096 -0.00074 0.00283 0.00207 0.89528 A47 1.00403 0.00069 -0.00126 0.00044 -0.00084 1.00319 A48 1.85097 0.00055 0.00081 0.00701 0.00779 1.85876 A49 1.69477 0.00044 -0.00199 0.00471 0.00270 1.69747 A50 1.00409 0.00069 -0.00126 0.00046 -0.00082 1.00327 A51 0.94060 0.00031 -0.00154 -0.00264 -0.00421 0.93639 A52 1.47005 0.00036 0.00123 0.00629 0.00753 1.47758 A53 1.88776 0.00022 -0.00276 0.00325 0.00047 1.88823 A54 1.69476 0.00044 -0.00198 0.00471 0.00271 1.69747 A55 1.85146 0.00055 0.00080 0.00699 0.00776 1.85923 A56 1.88809 0.00022 -0.00276 0.00322 0.00044 1.88853 A57 1.47064 0.00036 0.00122 0.00626 0.00749 1.47814 A58 2.04943 -0.00001 -0.00001 0.00215 0.00210 2.05153 A59 2.13184 0.00021 -0.00089 0.00125 0.00025 2.13209 A60 2.04940 -0.00002 -0.00002 0.00214 0.00209 2.05148 A61 0.82216 0.00046 -0.00077 -0.00024 -0.00105 0.82111 A62 0.81303 0.00055 -0.00072 0.00071 -0.00003 0.81301 A63 2.20721 0.00117 0.00145 0.00605 0.00750 2.21471 A64 0.72829 0.00041 -0.00041 -0.00046 -0.00090 0.72739 A65 2.06618 0.00109 0.00116 0.00605 0.00718 2.07336 A66 1.44514 0.00069 0.00205 0.00652 0.00860 1.45375 A67 2.17477 0.00003 0.00162 -0.00572 -0.00410 2.17067 A68 1.38780 0.00091 0.00158 0.00844 0.01006 1.39786 A69 1.48651 0.00058 0.00207 0.00396 0.00606 1.49257 A70 2.10456 -0.00092 -0.00111 -0.00504 -0.00628 2.09828 A71 2.09593 -0.00012 -0.00091 -0.00035 -0.00136 2.09458 A72 2.00406 0.00049 0.00010 0.00329 0.00324 2.00730 A73 0.81303 0.00056 -0.00072 0.00073 0.00000 0.81303 A74 0.82226 0.00046 -0.00077 -0.00026 -0.00107 0.82119 A75 2.20744 0.00117 0.00144 0.00606 0.00750 2.21493 A76 0.72839 0.00041 -0.00042 -0.00047 -0.00091 0.72747 A77 2.17525 0.00003 0.00161 -0.00574 -0.00413 2.17112 A78 1.48736 0.00058 0.00206 0.00387 0.00596 1.49333 A79 1.38726 0.00092 0.00161 0.00854 0.01018 1.39744 A80 1.44475 0.00069 0.00205 0.00658 0.00867 1.45342 A81 2.06619 0.00110 0.00118 0.00610 0.00725 2.07344 A82 2.09559 -0.00012 -0.00091 -0.00027 -0.00128 2.09431 A83 2.10461 -0.00093 -0.00112 -0.00512 -0.00636 2.09825 A84 2.00400 0.00049 0.00010 0.00329 0.00323 2.00724 D1 -2.98486 0.00117 0.00295 0.01245 0.01535 -2.96952 D2 -0.28020 -0.00015 -0.00302 0.00775 0.00477 -0.27543 D3 1.57600 0.00059 0.00045 0.00863 0.00910 1.58510 D4 0.50817 0.00059 0.00623 -0.00585 0.00030 0.50847 D5 -3.07035 -0.00073 0.00026 -0.01055 -0.01028 -3.08063 D6 -1.21414 0.00002 0.00373 -0.00967 -0.00595 -1.22010 D7 1.33865 0.00024 0.00323 0.00060 0.00378 1.34243 D8 -2.23988 -0.00108 -0.00273 -0.00410 -0.00680 -2.24667 D9 -0.38367 -0.00033 0.00074 -0.00322 -0.00247 -0.38614 D10 1.67566 0.00063 0.00298 0.00258 0.00551 1.68117 D11 -1.90286 -0.00069 -0.00298 -0.00212 -0.00507 -1.90793 D12 -0.04665 0.00006 0.00048 -0.00124 -0.00074 -0.04739 D13 3.07032 0.00073 -0.00026 0.01059 0.01033 3.08065 D14 -0.50902 -0.00060 -0.00624 0.00586 -0.00030 -0.50932 D15 1.21286 -0.00001 -0.00372 0.00977 0.00606 1.21892 D16 0.28017 0.00016 0.00302 -0.00771 -0.00473 0.27544 D17 2.98401 -0.00117 -0.00296 -0.01244 -0.01535 2.96865 D18 -1.57730 -0.00059 -0.00044 -0.00853 -0.00899 -1.58629 D19 2.23927 0.00108 0.00274 0.00416 0.00686 2.24613 D20 -1.34008 -0.00025 -0.00324 -0.00058 -0.00377 -1.34384 D21 0.38180 0.00033 -0.00072 0.00333 0.00260 0.38440 D22 1.90195 0.00069 0.00300 0.00220 0.00516 1.90711 D23 -1.67739 -0.00064 -0.00298 -0.00253 -0.00546 -1.68286 D24 0.04449 -0.00006 -0.00046 0.00138 0.00090 0.04538 D25 -2.41497 -0.00011 -0.00013 -0.00348 -0.00361 -2.41858 D26 2.41492 0.00011 0.00012 0.00350 0.00362 2.41854 D27 -3.14092 0.00000 -0.00002 -0.00003 -0.00005 -3.14097 D28 -1.68904 -0.00024 -0.00025 -0.00693 -0.00718 -1.69622 D29 3.14085 -0.00002 0.00000 0.00005 0.00005 3.14091 D30 -2.41499 -0.00013 -0.00014 -0.00348 -0.00362 -2.41861 D31 3.14088 0.00002 0.00001 0.00006 0.00007 3.14095 D32 1.68758 0.00024 0.00026 0.00704 0.00730 1.69489 D33 2.41493 0.00013 0.00012 0.00351 0.00363 2.41856 D34 -2.48237 0.00017 0.00031 0.00208 0.00240 -2.47997 D35 -1.46236 0.00024 0.00048 0.00117 0.00166 -1.46070 D36 -2.02967 0.00021 0.00017 0.00426 0.00444 -2.02523 D37 1.68454 -0.00019 0.00088 -0.00441 -0.00352 1.68102 D38 2.70455 -0.00012 0.00105 -0.00532 -0.00426 2.70029 D39 2.13724 -0.00014 0.00075 -0.00223 -0.00148 2.13576 D40 2.09113 -0.00030 0.00003 -0.00206 -0.00202 2.08911 D41 3.11114 -0.00023 0.00020 -0.00297 -0.00276 3.10838 D42 2.54383 -0.00025 -0.00011 0.00012 0.00002 2.54384 D43 2.54146 -0.00022 -0.00003 -0.00086 -0.00088 2.54058 D44 -2.72171 -0.00015 0.00014 -0.00177 -0.00162 -2.72333 D45 2.99417 -0.00017 -0.00016 0.00132 0.00115 2.99532 D46 -2.70488 0.00013 -0.00105 0.00537 0.00432 -2.70056 D47 -1.68479 0.00020 -0.00088 0.00445 0.00356 -1.68123 D48 -2.13553 0.00014 -0.00076 0.00210 0.00134 -2.13418 D49 1.46186 -0.00024 -0.00048 -0.00113 -0.00162 1.46024 D50 2.48196 -0.00016 -0.00032 -0.00205 -0.00239 2.47957 D51 2.03122 -0.00022 -0.00020 -0.00440 -0.00460 2.02662 D52 -3.11268 0.00023 -0.00018 0.00307 0.00288 -3.10981 D53 -2.09259 0.00030 -0.00002 0.00215 0.00211 -2.09048 D54 -2.54333 0.00025 0.00011 -0.00021 -0.00010 -2.54343 D55 2.72008 0.00015 -0.00013 0.00188 0.00175 2.72183 D56 -2.54301 0.00022 0.00004 0.00096 0.00099 -2.54202 D57 -2.99375 0.00017 0.00016 -0.00139 -0.00122 -2.99497 D58 2.54383 -0.00025 -0.00011 0.00013 0.00002 2.54385 D59 2.99417 -0.00018 -0.00016 0.00132 0.00115 2.99531 D60 -2.02968 0.00021 0.00017 0.00427 0.00445 -2.02523 D61 2.13728 -0.00013 0.00075 -0.00225 -0.00150 2.13578 D62 2.09113 -0.00031 0.00003 -0.00207 -0.00203 2.08910 D63 2.54146 -0.00024 -0.00003 -0.00088 -0.00090 2.54056 D64 -2.48238 0.00015 0.00031 0.00208 0.00240 -2.47998 D65 1.68458 -0.00019 0.00088 -0.00444 -0.00355 1.68103 D66 3.11116 -0.00022 0.00020 -0.00298 -0.00277 3.10839 D67 -2.72170 -0.00015 0.00014 -0.00179 -0.00164 -2.72334 D68 -1.46236 0.00024 0.00048 0.00117 0.00166 -1.46070 D69 2.70460 -0.00010 0.00105 -0.00535 -0.00429 2.70031 D70 -2.00101 -0.00052 -0.00101 -0.00396 -0.00497 -2.00599 D71 -0.96469 0.00091 0.00122 0.00587 0.00709 -0.95760 D72 -2.54331 0.00025 0.00011 -0.00022 -0.00011 -2.54342 D73 -2.99374 0.00018 0.00016 -0.00139 -0.00122 -2.99496 D74 -2.13554 0.00013 -0.00076 0.00211 0.00136 -2.13418 D75 2.03123 -0.00021 -0.00019 -0.00441 -0.00461 2.02662 D76 -3.11268 0.00022 -0.00018 0.00307 0.00288 -3.10980 D77 2.72008 0.00016 -0.00013 0.00190 0.00177 2.72184 D78 -2.70492 0.00011 -0.00105 0.00540 0.00435 -2.70057 D79 1.46186 -0.00024 -0.00049 -0.00112 -0.00162 1.46024 D80 -2.09258 0.00031 -0.00001 0.00215 0.00212 -2.09045 D81 -2.54300 0.00025 0.00004 0.00098 0.00101 -2.54199 D82 -1.68481 0.00020 -0.00088 0.00448 0.00359 -1.68122 D83 2.48196 -0.00015 -0.00032 -0.00204 -0.00238 2.47959 D84 1.99975 0.00053 0.00102 0.00408 0.00510 2.00485 D85 0.96565 -0.00092 -0.00124 -0.00597 -0.00720 0.95844 D86 -0.38362 -0.00031 0.00074 -0.00327 -0.00251 -0.38613 D87 1.33872 0.00026 0.00323 0.00058 0.00377 1.34249 D88 -2.23984 -0.00107 -0.00273 -0.00412 -0.00682 -2.24666 D89 -0.04662 0.00007 0.00049 -0.00129 -0.00079 -0.04740 D90 1.67572 0.00064 0.00298 0.00256 0.00549 1.68122 D91 -1.90284 -0.00069 -0.00299 -0.00214 -0.00510 -1.90794 D92 1.57604 0.00061 0.00045 0.00859 0.00907 1.58510 D93 -2.98481 0.00118 0.00295 0.01245 0.01535 -2.96946 D94 -0.28019 -0.00015 -0.00302 0.00774 0.00476 -0.27543 D95 -1.21401 0.00003 0.00374 -0.00975 -0.00603 -1.22004 D96 0.50833 0.00060 0.00623 -0.00590 0.00025 0.50858 D97 -3.07024 -0.00073 0.00027 -0.01060 -0.01034 -3.08057 D98 0.38175 0.00031 -0.00073 0.00338 0.00264 0.38439 D99 2.23931 0.00107 0.00274 0.00416 0.00686 2.24617 D100 -1.34020 -0.00027 -0.00324 -0.00054 -0.00373 -1.34393 D101 0.04445 -0.00007 -0.00047 0.00143 0.00094 0.04539 D102 1.90200 0.00070 0.00299 0.00221 0.00517 1.90717 D103 -1.67750 -0.00064 -0.00298 -0.00250 -0.00543 -1.68293 D104 1.21275 -0.00003 -0.00373 0.00984 0.00613 1.21887 D105 3.07030 0.00073 -0.00027 0.01062 0.01035 3.08065 D106 -0.50920 -0.00061 -0.00624 0.00592 -0.00024 -0.50945 D107 -1.57731 -0.00061 -0.00044 -0.00850 -0.00897 -1.58628 D108 0.28025 0.00016 0.00302 -0.00772 -0.00474 0.27550 D109 2.98393 -0.00118 -0.00296 -0.01243 -0.01534 2.96859 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.015020 0.001800 NO RMS Displacement 0.003127 0.001200 NO Predicted change in Energy=-2.044324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049091 0.939511 0.213451 2 6 0 -2.258567 0.307001 -0.000957 3 1 0 -1.048798 2.015551 0.245239 4 1 0 -2.340025 -0.756526 0.115365 5 1 0 -3.178194 0.849351 0.122714 6 6 0 0.160255 0.306302 -0.000814 7 1 0 1.080002 0.848406 0.123072 8 1 0 0.241314 -0.757167 0.116291 9 6 0 -1.049388 -0.416560 -2.413656 10 6 0 -2.258240 0.217285 -2.199643 11 1 0 -1.050267 -1.492602 -2.445453 12 1 0 -2.338440 1.280901 -2.316047 13 1 0 -3.178419 -0.324054 -2.323626 14 6 0 0.160578 0.215315 -2.198916 15 1 0 1.079767 -0.327799 -2.322510 16 1 0 0.242803 1.278693 -2.316056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381619 0.000000 3 H 1.076509 2.107913 0.000000 4 H 2.133700 1.072966 3.060808 0.000000 5 H 2.132941 1.074780 2.430918 1.811470 0.000000 6 C 1.381804 2.418822 2.108052 2.719284 3.384583 7 H 2.132957 3.384456 2.430831 3.777890 4.258196 8 H 2.133847 2.719486 3.060879 2.581340 3.778092 9 C 2.956454 2.794061 3.603456 2.859593 3.545071 10 C 2.794042 2.200515 3.267102 2.512819 2.576658 11 H 3.603463 3.267127 4.421195 2.960249 4.075328 12 H 2.859602 2.512867 2.960249 3.172204 2.615144 13 H 3.545052 2.576655 4.075304 2.615074 2.713201 14 C 2.794150 3.269816 3.267619 3.543077 4.115747 15 H 3.545308 4.115465 4.076201 4.221613 5.049261 16 H 2.860497 3.544111 2.961660 4.089612 4.223169 6 7 8 9 10 6 C 0.000000 7 H 1.074783 0.000000 8 H 1.072963 1.811438 0.000000 9 C 2.794204 3.545339 2.860517 0.000000 10 C 3.269845 4.115480 3.544133 1.381624 0.000000 11 H 3.267672 4.076235 2.961686 1.076512 2.107922 12 H 3.543109 4.221622 4.089636 2.133672 1.072968 13 H 4.115769 5.049272 4.223193 2.132941 1.074779 14 C 2.199984 2.576387 2.512454 1.381810 2.418819 15 H 2.576404 2.713730 2.614405 2.132952 3.384450 16 H 2.512509 2.614459 3.171914 2.133815 2.719440 11 12 13 14 15 11 H 0.000000 12 H 3.060793 0.000000 13 H 2.430921 1.811492 0.000000 14 C 2.108058 2.719243 3.384579 0.000000 15 H 2.430829 3.777842 4.258188 1.074782 0.000000 16 H 3.060858 2.581244 3.778044 1.072965 1.811454 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 -1.447461 0.000233 0.299968 2 6 0 -1.070887 1.209380 -0.252323 3 1 0 -1.767343 0.000542 1.327854 4 1 0 -0.897027 1.290223 -1.308018 5 1 0 -1.335782 2.129296 0.236285 6 6 0 -1.070890 -1.209442 -0.251632 7 1 0 -1.335966 -2.128899 0.237747 8 1 0 -0.897803 -1.291117 -1.307388 9 6 0 1.447483 0.000117 -0.299963 10 6 0 1.070983 1.209298 0.252318 11 1 0 1.767372 0.000394 -1.327849 12 1 0 0.897181 1.290114 1.308028 13 1 0 1.335946 2.129189 -0.236298 14 6 0 1.070759 -1.209521 0.251627 15 1 0 1.335784 -2.128999 -0.237737 16 1 0 0.897726 -1.291130 1.307399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5503311 3.6635450 2.3259443 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 227.6245238758 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) = -231.614739268 A.U. after 9 cycles Convg = 0.7164D-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 -0.000004866 0.000708559 -0.006182675 2 6 -0.000648054 -0.000266745 -0.011569295 3 1 0.000000700 -0.000130656 0.002492702 4 1 0.000536651 0.000029487 0.000599335 5 1 0.000423476 -0.000371460 0.001185324 6 6 0.000655844 -0.000285797 -0.011706149 7 1 -0.000416712 -0.000380344 0.001190489 8 1 -0.000544485 0.000024439 0.000609956 9 6 -0.000007091 -0.000714574 0.006195261 10 6 -0.000643546 0.000268367 0.011560544 11 1 0.000001326 0.000132065 -0.002491952 12 1 0.000530876 -0.000031160 -0.000594207 13 1 0.000422756 0.000373360 -0.001186226 14 6 0.000645049 0.000285889 0.011690057 15 1 -0.000413664 0.000382622 -0.001189135 16 1 -0.000538260 -0.000024053 -0.000604031 ------------------------------------------------------------------- Cartesian Forces: Max 0.011706149 RMS 0.003659387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002361168 RMS 0.000539255 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 5 6 DE= -3.30D-04 DEPred=-2.04D-04 R= 1.61D+00 SS= 1.41D+00 RLast= 8.27D-02 DXNew= 2.4000D+00 2.4820D-01 Trust test= 1.61D+00 RLast= 8.27D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01303 0.01774 0.01826 0.01857 0.02540 Eigenvalues --- 0.02862 0.03409 0.03855 0.03961 0.04005 Eigenvalues --- 0.04238 0.04723 0.04847 0.05273 0.05414 Eigenvalues --- 0.05452 0.05938 0.06047 0.06323 0.06547 Eigenvalues --- 0.07244 0.07290 0.09413 0.09731 0.09791 Eigenvalues --- 0.10903 0.25939 0.26173 0.26187 0.26334 Eigenvalues --- 0.27698 0.28108 0.29285 0.29679 0.32065 Eigenvalues --- 0.32480 0.33254 0.36527 0.36542 0.39543 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.33386810D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.72730 -1.80079 0.07349 Iteration 1 RMS(Cart)= 0.00632166 RMS(Int)= 0.00011396 Iteration 2 RMS(Cart)= 0.00005997 RMS(Int)= 0.00008690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008690 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001030 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001168 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001291 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61088 0.00055 0.00547 -0.00430 0.00130 2.61218 R2 2.03431 -0.00006 -0.00060 0.00006 -0.00054 2.03377 R3 2.61123 0.00056 0.00553 -0.00431 0.00136 2.61259 R4 5.58689 -0.00136 -0.02668 -0.00262 -0.02932 5.55757 R5 5.27997 -0.00154 -0.01172 -0.00385 -0.01558 5.26439 R6 5.40386 -0.00076 -0.00289 -0.00378 -0.00687 5.39700 R7 5.28018 -0.00154 -0.01170 -0.00392 -0.01563 5.26455 R8 5.40556 -0.00076 -0.00297 -0.00383 -0.00701 5.39855 R9 2.02761 0.00038 0.00285 -0.00166 0.00124 2.02885 R10 2.03104 0.00015 -0.00140 0.00018 -0.00116 2.02988 R11 5.28001 -0.00156 -0.01171 -0.00391 -0.01563 5.26438 R12 4.15837 -0.00233 0.00001 0.00000 0.00006 4.15843 R13 4.74863 -0.00090 0.02109 0.00155 0.02267 4.77131 R14 4.86917 -0.00108 0.01253 0.00934 0.02180 4.89097 R15 5.40385 -0.00077 -0.00299 -0.00378 -0.00698 5.39687 R16 4.74854 -0.00094 0.02106 0.00161 0.02271 4.77125 R17 4.86918 -0.00109 0.01255 0.00931 0.02180 4.89098 R18 2.03105 0.00016 -0.00138 0.00016 -0.00117 2.02988 R19 2.02761 0.00038 0.00287 -0.00166 0.00125 2.02886 R20 5.28028 -0.00157 -0.01176 -0.00398 -0.01575 5.26453 R21 4.15737 -0.00236 0.00000 0.00000 0.00006 4.15743 R22 4.86870 -0.00110 0.01250 0.00932 0.02175 4.89045 R23 4.74795 -0.00091 0.02121 0.00168 0.02293 4.77088 R24 4.86867 -0.00111 0.01254 0.00931 0.02179 4.89046 R25 5.40559 -0.00077 -0.00310 -0.00384 -0.00715 5.39844 R26 4.74785 -0.00095 0.02121 0.00175 0.02299 4.77084 R27 2.61089 0.00056 0.00538 -0.00424 0.00126 2.61215 R28 2.03431 -0.00006 -0.00059 0.00005 -0.00055 2.03377 R29 2.61124 0.00057 0.00543 -0.00423 0.00132 2.61256 R30 2.02762 0.00039 0.00296 -0.00175 0.00126 2.02888 R31 2.03104 0.00014 -0.00139 0.00018 -0.00115 2.02989 R32 2.03104 0.00015 -0.00137 0.00016 -0.00116 2.02989 R33 2.02761 0.00040 0.00297 -0.00175 0.00128 2.02889 A1 2.05152 0.00009 0.00362 0.00247 0.00575 2.05727 A2 2.13211 -0.00011 0.00172 -0.00259 -0.00095 2.13116 A3 1.69749 0.00008 0.00745 -0.00094 0.00651 1.70399 A4 1.88853 0.00000 0.00464 -0.00099 0.00361 1.89215 A5 2.05148 0.00009 0.00360 0.00250 0.00575 2.05723 A6 2.07684 0.00062 0.01689 0.00664 0.02345 2.10030 A7 1.85876 0.00046 0.01233 0.00566 0.01784 1.87660 A8 1.47757 0.00031 0.01127 0.00571 0.01695 1.49452 A9 1.85923 0.00046 0.01228 0.00561 0.01774 1.87697 A10 1.47813 0.00031 0.01121 0.00566 0.01684 1.49497 A11 1.69751 0.00007 0.00742 -0.00097 0.00644 1.70396 A12 1.88826 0.00000 0.00466 -0.00098 0.00365 1.89191 A13 0.75056 0.00024 0.00173 -0.00057 0.00117 0.75173 A14 0.75050 0.00024 0.00172 -0.00056 0.00117 0.75167 A15 0.89529 0.00047 0.00457 -0.00153 0.00307 0.89836 A16 1.00318 0.00035 0.00030 -0.00196 -0.00169 1.00149 A17 1.00326 0.00035 0.00034 -0.00197 -0.00166 1.00160 A18 0.93635 0.00014 -0.00509 -0.00262 -0.00778 0.92857 A19 2.09834 -0.00030 -0.00941 0.00009 -0.00916 2.08918 A20 2.09458 -0.00024 -0.00101 -0.00037 -0.00124 2.09335 A21 2.17065 0.00017 -0.00939 -0.00162 -0.01106 2.15959 A22 2.00727 0.00004 0.00553 -0.00234 0.00312 2.01038 A23 2.07330 0.00075 0.01081 0.00095 0.01159 2.08489 A24 1.39780 0.00053 0.01519 0.00325 0.01842 1.41622 A25 2.21471 0.00083 0.01091 0.00506 0.01595 2.23067 A26 1.45377 0.00050 0.01195 0.00671 0.01861 1.47238 A27 1.49257 0.00049 0.00755 0.00372 0.01134 1.50390 A28 0.82109 0.00032 -0.00070 -0.00080 -0.00149 0.81959 A29 0.81300 0.00031 0.00094 -0.00109 -0.00013 0.81287 A30 0.72740 0.00028 -0.00098 -0.00178 -0.00275 0.72465 A31 2.09433 -0.00024 -0.00089 -0.00040 -0.00115 2.09318 A32 2.09831 -0.00030 -0.00954 0.00010 -0.00927 2.08904 A33 2.17107 0.00018 -0.00939 -0.00165 -0.01109 2.15998 A34 2.00721 0.00004 0.00550 -0.00234 0.00309 2.01030 A35 2.21490 0.00084 0.01094 0.00508 0.01600 2.23090 A36 1.49331 0.00049 0.00742 0.00370 0.01118 1.50449 A37 1.45342 0.00050 0.01207 0.00675 0.01878 1.47220 A38 1.39738 0.00053 0.01538 0.00336 0.01871 1.41609 A39 2.07337 0.00076 0.01092 0.00102 0.01177 2.08514 A40 0.81301 0.00032 0.00099 -0.00109 -0.00008 0.81293 A41 0.82116 0.00033 -0.00072 -0.00080 -0.00151 0.81965 A42 0.72747 0.00028 -0.00098 -0.00179 -0.00276 0.72471 A43 0.75057 0.00025 0.00171 -0.00056 0.00116 0.75172 A44 0.75051 0.00025 0.00170 -0.00055 0.00115 0.75166 A45 2.07685 0.00061 0.01688 0.00664 0.02344 2.10029 A46 0.89528 0.00046 0.00462 -0.00155 0.00310 0.89838 A47 1.00319 0.00036 0.00032 -0.00197 -0.00170 1.00150 A48 1.85876 0.00046 0.01232 0.00566 0.01783 1.87659 A49 1.69747 0.00007 0.00746 -0.00097 0.00650 1.70397 A50 1.00327 0.00036 0.00035 -0.00198 -0.00166 1.00161 A51 0.93639 0.00017 -0.00510 -0.00264 -0.00782 0.92857 A52 1.47758 0.00031 0.01128 0.00569 0.01694 1.49452 A53 1.88823 0.00002 0.00469 -0.00097 0.00369 1.89192 A54 1.69747 0.00008 0.00747 -0.00094 0.00654 1.70401 A55 1.85923 0.00046 0.01228 0.00561 0.01774 1.87697 A56 1.88853 0.00002 0.00464 -0.00098 0.00362 1.89216 A57 1.47814 0.00031 0.01122 0.00564 0.01683 1.49497 A58 2.05153 0.00008 0.00364 0.00246 0.00576 2.05729 A59 2.13209 -0.00009 0.00168 -0.00255 -0.00095 2.13114 A60 2.05148 0.00008 0.00363 0.00248 0.00577 2.05725 A61 0.82111 0.00033 -0.00073 -0.00080 -0.00153 0.81958 A62 0.81301 0.00031 0.00097 -0.00111 -0.00013 0.81288 A63 2.21471 0.00084 0.01092 0.00505 0.01595 2.23066 A64 0.72739 0.00027 -0.00098 -0.00176 -0.00273 0.72466 A65 2.07336 0.00077 0.01077 0.00095 0.01156 2.08492 A66 1.45375 0.00049 0.01198 0.00672 0.01865 1.47240 A67 2.17067 0.00016 -0.00936 -0.00166 -0.01108 2.15959 A68 1.39786 0.00055 0.01515 0.00324 0.01836 1.41622 A69 1.49257 0.00050 0.00754 0.00374 0.01134 1.50390 A70 2.09828 -0.00035 -0.00928 0.00006 -0.00903 2.08925 A71 2.09458 -0.00022 -0.00106 -0.00033 -0.00125 2.09333 A72 2.00730 0.00007 0.00545 -0.00234 0.00302 2.01032 A73 0.81303 0.00031 0.00101 -0.00112 -0.00009 0.81294 A74 0.82119 0.00034 -0.00076 -0.00080 -0.00156 0.81963 A75 2.21493 0.00084 0.01092 0.00506 0.01597 2.23090 A76 0.72747 0.00027 -0.00099 -0.00178 -0.00276 0.72471 A77 2.17112 0.00017 -0.00940 -0.00170 -0.01114 2.15998 A78 1.49333 0.00050 0.00740 0.00370 0.01116 1.50449 A79 1.39744 0.00056 0.01533 0.00334 0.01864 1.41609 A80 1.45342 0.00049 0.01208 0.00675 0.01879 1.47221 A81 2.07344 0.00078 0.01087 0.00102 0.01171 2.08515 A82 2.09431 -0.00022 -0.00093 -0.00036 -0.00115 2.09316 A83 2.09825 -0.00036 -0.00941 0.00008 -0.00915 2.08910 A84 2.00724 0.00007 0.00544 -0.00235 0.00301 2.01024 D1 -2.96952 0.00101 0.02236 0.00771 0.03018 -2.93934 D2 -0.27543 -0.00026 0.01249 0.00043 0.01291 -0.26252 D3 1.58510 0.00039 0.01508 0.00422 0.01936 1.60446 D4 0.50847 0.00073 -0.00825 -0.00087 -0.00900 0.49947 D5 -3.08063 -0.00054 -0.01813 -0.00815 -0.02627 -3.10690 D6 -1.22010 0.00010 -0.01553 -0.00436 -0.01982 -1.23992 D7 1.34243 0.00038 0.00198 0.00076 0.00282 1.34524 D8 -2.24667 -0.00088 -0.00790 -0.00651 -0.01445 -2.26112 D9 -0.38614 -0.00024 -0.00530 -0.00272 -0.00800 -0.39414 D10 1.68117 0.00061 0.00532 0.00065 0.00604 1.68722 D11 -1.90793 -0.00066 -0.00455 -0.00663 -0.01123 -1.91915 D12 -0.04739 -0.00002 -0.00196 -0.00284 -0.00478 -0.05217 D13 3.08065 0.00055 0.01821 0.00819 0.02640 3.10704 D14 -0.50932 -0.00073 0.00826 0.00087 0.00901 -0.50031 D15 1.21892 -0.00010 0.01571 0.00449 0.02013 1.23905 D16 0.27544 0.00026 -0.01241 -0.00039 -0.01278 0.26266 D17 2.96865 -0.00101 -0.02236 -0.00771 -0.03017 2.93848 D18 -1.58629 -0.00038 -0.01491 -0.00408 -0.01905 -1.60534 D19 2.24613 0.00089 0.00800 0.00660 0.01465 2.26078 D20 -1.34384 -0.00039 -0.00194 -0.00072 -0.00274 -1.34658 D21 0.38440 0.00024 0.00550 0.00291 0.00838 0.39278 D22 1.90711 0.00067 0.00470 0.00674 0.01150 1.91861 D23 -1.68286 -0.00061 -0.00524 -0.00057 -0.00589 -1.68875 D24 0.04538 0.00002 0.00220 0.00305 0.00523 0.05062 D25 -2.41858 -0.00009 -0.00606 -0.00177 -0.00786 -2.42644 D26 2.41854 0.00009 0.00608 0.00178 0.00790 2.42645 D27 -3.14097 0.00000 -0.00006 -0.00005 -0.00011 -3.14108 D28 -1.69622 -0.00020 -0.01205 -0.00346 -0.01559 -1.71181 D29 3.14091 -0.00001 0.00008 0.00009 0.00018 3.14108 D30 -2.41861 -0.00011 -0.00606 -0.00174 -0.00784 -2.42644 D31 3.14095 0.00002 0.00011 0.00004 0.00014 3.14109 D32 1.69489 0.00020 0.01224 0.00359 0.01591 1.71079 D33 2.41856 0.00011 0.00610 0.00176 0.00789 2.42645 D34 -2.47997 0.00015 0.00372 0.00151 0.00530 -2.47467 D35 -1.46070 0.00021 0.00219 -0.00007 0.00217 -1.45853 D36 -2.02523 0.00019 0.00742 0.00609 0.01355 -2.01168 D37 1.68102 -0.00014 -0.00731 -0.00268 -0.01005 1.67097 D38 2.70029 -0.00008 -0.00884 -0.00427 -0.01318 2.68711 D39 2.13576 -0.00009 -0.00361 0.00190 -0.00180 2.13396 D40 2.08911 -0.00018 -0.00352 -0.00113 -0.00464 2.08447 D41 3.10838 -0.00012 -0.00505 -0.00271 -0.00778 3.10060 D42 2.54384 -0.00013 0.00018 0.00345 0.00361 2.54745 D43 2.54058 -0.00008 -0.00148 -0.00047 -0.00198 2.53861 D44 -2.72333 -0.00002 -0.00301 -0.00206 -0.00511 -2.72844 D45 2.99532 -0.00003 0.00222 0.00411 0.00628 3.00159 D46 -2.70056 0.00008 0.00894 0.00429 0.01330 -2.68726 D47 -1.68123 0.00014 0.00739 0.00269 0.01013 -1.67110 D48 -2.13418 0.00009 0.00339 -0.00200 0.00147 -2.13271 D49 1.46024 -0.00021 -0.00212 0.00013 -0.00205 1.45819 D50 2.47957 -0.00015 -0.00367 -0.00148 -0.00522 2.47435 D51 2.02662 -0.00020 -0.00767 -0.00617 -0.01389 2.01274 D52 -3.10981 0.00012 0.00522 0.00287 0.00811 -3.10170 D53 -2.09048 0.00018 0.00367 0.00126 0.00493 -2.08554 D54 -2.54343 0.00013 -0.00032 -0.00343 -0.00373 -2.54716 D55 2.72183 0.00002 0.00321 0.00221 0.00546 2.72730 D56 -2.54202 0.00009 0.00166 0.00061 0.00229 -2.53973 D57 -2.99497 0.00004 -0.00234 -0.00409 -0.00637 -3.00134 D58 2.54385 -0.00014 0.00019 0.00343 0.00359 2.54745 D59 2.99531 -0.00004 0.00222 0.00411 0.00628 3.00159 D60 -2.02523 0.00019 0.00744 0.00607 0.01355 -2.01168 D61 2.13578 -0.00008 -0.00364 0.00188 -0.00184 2.13393 D62 2.08910 -0.00019 -0.00354 -0.00110 -0.00463 2.08447 D63 2.54056 -0.00010 -0.00151 -0.00041 -0.00195 2.53862 D64 -2.47998 0.00014 0.00372 0.00154 0.00533 -2.47465 D65 1.68103 -0.00014 -0.00737 -0.00264 -0.01007 1.67096 D66 3.10839 -0.00012 -0.00506 -0.00272 -0.00780 3.10059 D67 -2.72334 -0.00003 -0.00304 -0.00204 -0.00512 -2.72846 D68 -1.46070 0.00021 0.00219 -0.00008 0.00216 -1.45854 D69 2.70031 -0.00007 -0.00890 -0.00426 -0.01324 2.68707 D70 -2.00599 -0.00027 -0.00717 -0.00232 -0.00967 -2.01566 D71 -0.95760 0.00055 0.01052 0.00208 0.01275 -0.94486 D72 -2.54342 0.00014 -0.00034 -0.00341 -0.00373 -2.54715 D73 -2.99496 0.00005 -0.00234 -0.00409 -0.00638 -3.00134 D74 -2.13418 0.00009 0.00341 -0.00199 0.00150 -2.13268 D75 2.02662 -0.00019 -0.00769 -0.00615 -0.01388 2.01274 D76 -3.10980 0.00012 0.00523 0.00287 0.00812 -3.10169 D77 2.72184 0.00003 0.00323 0.00219 0.00547 2.72731 D78 -2.70057 0.00007 0.00898 0.00429 0.01335 -2.68722 D79 1.46024 -0.00021 -0.00211 0.00014 -0.00203 1.45821 D80 -2.09045 0.00019 0.00369 0.00122 0.00491 -2.08555 D81 -2.54199 0.00010 0.00169 0.00054 0.00226 -2.53973 D82 -1.68122 0.00014 0.00744 0.00264 0.01014 -1.67108 D83 2.47959 -0.00013 -0.00366 -0.00151 -0.00524 2.47435 D84 2.00485 0.00028 0.00737 0.00242 0.00998 2.01482 D85 0.95844 -0.00056 -0.01070 -0.00220 -0.01304 0.94540 D86 -0.38613 -0.00022 -0.00539 -0.00268 -0.00805 -0.39418 D87 1.34249 0.00039 0.00196 0.00074 0.00278 1.34527 D88 -2.24666 -0.00088 -0.00794 -0.00648 -0.01447 -2.26114 D89 -0.04740 0.00000 -0.00204 -0.00277 -0.00480 -0.05220 D90 1.68122 0.00061 0.00530 0.00065 0.00603 1.68724 D91 -1.90794 -0.00066 -0.00460 -0.00658 -0.01123 -1.91916 D92 1.58510 0.00040 0.01502 0.00427 0.01934 1.60444 D93 -2.96946 0.00101 0.02236 0.00769 0.03016 -2.93930 D94 -0.27543 -0.00026 0.01247 0.00046 0.01291 -0.26252 D95 -1.22004 0.00012 -0.01567 -0.00434 -0.01994 -1.23998 D96 0.50858 0.00073 -0.00833 -0.00092 -0.00911 0.49947 D97 -3.08057 -0.00054 -0.01823 -0.00814 -0.02637 -3.10694 D98 0.38439 0.00022 0.00558 0.00286 0.00843 0.39282 D99 2.24617 0.00088 0.00801 0.00657 0.01462 2.26079 D100 -1.34393 -0.00040 -0.00189 -0.00070 -0.00266 -1.34659 D101 0.04539 0.00001 0.00228 0.00299 0.00526 0.05065 D102 1.90717 0.00067 0.00471 0.00669 0.01145 1.91862 D103 -1.68293 -0.00061 -0.00518 -0.00057 -0.00583 -1.68876 D104 1.21887 -0.00012 0.01583 0.00447 0.02023 1.23911 D105 3.08065 0.00055 0.01826 0.00817 0.02643 3.10708 D106 -0.50945 -0.00074 0.00836 0.00091 0.00914 -0.50030 D107 -1.58628 -0.00040 -0.01486 -0.00413 -0.01904 -1.60532 D108 0.27550 0.00026 -0.01243 -0.00042 -0.01285 0.26266 D109 2.96859 -0.00102 -0.02233 -0.00769 -0.03013 2.93846 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.026955 0.001800 NO RMS Displacement 0.006329 0.001200 NO Predicted change in Energy=-2.897960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049067 0.943624 0.202585 2 6 0 -2.258864 0.306645 -0.000932 3 1 0 -1.048720 2.018655 0.253259 4 1 0 -2.328480 -0.756874 0.128456 5 1 0 -3.178078 0.845053 0.136878 6 6 0 0.160554 0.305802 -0.000798 7 1 0 1.079989 0.843757 0.137310 8 1 0 0.229532 -0.757665 0.129399 9 6 0 -1.049367 -0.420688 -2.402751 10 6 0 -2.258509 0.217642 -2.199679 11 1 0 -1.050191 -1.495718 -2.453416 12 1 0 -2.326969 1.281245 -2.329121 13 1 0 -3.178271 -0.319752 -2.337821 14 6 0 0.160864 0.215816 -2.198973 15 1 0 1.079758 -0.323150 -2.336774 16 1 0 0.231110 1.279216 -2.329168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382305 0.000000 3 H 1.076225 2.111880 0.000000 4 H 2.129339 1.073620 3.058908 0.000000 5 H 2.132304 1.074164 2.434143 1.813299 0.000000 6 C 1.382522 2.419418 2.112050 2.709479 3.384702 7 H 2.132397 3.384603 2.434180 3.765602 4.258067 8 H 2.129450 2.709586 3.058958 2.558012 3.765709 9 C 2.940939 2.785791 3.606215 2.855899 3.547284 10 C 2.785798 2.200548 3.274773 2.524834 2.588194 11 H 3.606207 3.274765 4.435866 2.974219 4.088610 12 H 2.855968 2.524866 2.974287 3.192744 2.644958 13 H 3.547293 2.588191 4.088622 2.644946 2.735124 14 C 2.785878 3.270278 3.275174 3.543993 4.123187 15 H 3.547528 4.123008 4.089344 4.228659 5.060910 16 H 2.856790 3.544932 2.975511 4.091097 4.229946 6 7 8 9 10 6 C 0.000000 7 H 1.074165 0.000000 8 H 1.073626 1.813255 0.000000 9 C 2.785870 3.547519 2.856732 0.000000 10 C 3.270278 4.122997 3.544880 1.382291 0.000000 11 H 3.275166 4.089336 2.975458 1.076223 2.111875 12 H 3.544058 4.228716 4.091109 2.129381 1.073635 13 H 4.123197 5.060910 4.229901 2.132285 1.074169 14 C 2.200016 2.587918 2.524619 1.382506 2.419374 15 H 2.587914 2.735464 2.644560 2.132379 3.384564 16 H 2.524642 2.644567 3.192717 2.129485 2.709595 11 12 13 14 15 11 H 0.000000 12 H 3.058943 0.000000 13 H 2.434129 1.813279 0.000000 14 C 2.112047 2.709499 3.384662 0.000000 15 H 2.434174 3.765624 4.258031 1.074169 0.000000 16 H 3.058991 2.558079 3.765721 1.073640 1.813239 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 -1.438042 0.000162 0.307138 2 6 0 -1.070916 1.209641 -0.252456 3 1 0 -1.775639 0.000400 1.329042 4 1 0 -0.909856 1.278648 -1.311681 5 1 0 -1.348309 2.129129 0.228610 6 6 0 -1.070775 -1.209777 -0.251906 7 1 0 -1.348301 -2.128938 0.229707 8 1 0 -0.910507 -1.279364 -1.311219 9 6 0 1.438026 0.000157 -0.307156 10 6 0 1.070922 1.209616 0.252461 11 1 0 1.775614 0.000396 -1.329061 12 1 0 0.909890 1.278686 1.311702 13 1 0 1.348330 2.129106 -0.228603 14 6 0 1.070776 -1.209757 0.251912 15 1 0 1.348310 -2.128925 -0.229695 16 1 0 0.910525 -1.279394 1.311239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480966 3.6696460 2.3308832 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 227.6496476291 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) = -231.615072161 A.U. after 9 cycles Convg = 0.6408D-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 0.000008234 0.000168025 -0.001812648 2 6 0.001440926 0.000323507 -0.011003668 3 1 0.000001271 -0.000077762 0.000866788 4 1 -0.000211394 0.000383767 -0.000587167 5 1 -0.000095541 -0.000273214 0.000487473 6 6 -0.001446467 0.000302473 -0.011153720 7 1 0.000098230 -0.000274515 0.000493924 8 1 0.000209293 0.000380168 -0.000585023 9 6 0.000006195 -0.000161100 0.001805721 10 6 0.001407476 -0.000317731 0.011002378 11 1 0.000001949 0.000077576 -0.000865996 12 1 -0.000202296 -0.000394146 0.000589417 13 1 -0.000093109 0.000272717 -0.000485129 14 6 -0.001421804 -0.000292971 0.011152768 15 1 0.000096990 0.000273950 -0.000491863 16 1 0.000200047 -0.000390743 0.000586747 ------------------------------------------------------------------- Cartesian Forces: Max 0.011153720 RMS 0.003262903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002208846 RMS 0.000479920 Search for a local minimum. Step number 7 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 5 6 7 DE= -3.33D-04 DEPred=-2.90D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.4000D+00 5.3805D-01 Trust test= 1.15D+00 RLast= 1.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01327 0.01401 0.01829 0.01852 0.02519 Eigenvalues --- 0.03014 0.03376 0.03847 0.03967 0.04007 Eigenvalues --- 0.04265 0.04705 0.04832 0.05224 0.05431 Eigenvalues --- 0.05447 0.05910 0.06060 0.06342 0.06538 Eigenvalues --- 0.07234 0.07291 0.09420 0.09755 0.09800 Eigenvalues --- 0.11182 0.25812 0.26050 0.26097 0.26231 Eigenvalues --- 0.27601 0.28000 0.29193 0.29847 0.32063 Eigenvalues --- 0.32443 0.33203 0.36535 0.36542 0.41415 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.54454039D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55548 -1.36302 0.82010 -0.01256 Iteration 1 RMS(Cart)= 0.00190902 RMS(Int)= 0.00002447 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00002285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002285 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61218 -0.00007 -0.00223 0.00044 -0.00179 2.61038 R2 2.03377 -0.00004 -0.00001 -0.00022 -0.00024 2.03353 R3 2.61259 -0.00007 -0.00222 0.00043 -0.00180 2.61079 R4 5.55757 -0.00060 -0.00768 0.00315 -0.00452 5.55305 R5 5.26439 -0.00138 -0.00511 0.00155 -0.00358 5.26081 R6 5.39700 -0.00078 -0.00532 -0.00388 -0.00916 5.38783 R7 5.26455 -0.00139 -0.00515 0.00150 -0.00366 5.26089 R8 5.39855 -0.00078 -0.00536 -0.00396 -0.00928 5.38927 R9 2.02885 0.00032 -0.00065 0.00041 -0.00027 2.02858 R10 2.02988 0.00045 -0.00011 -0.00006 -0.00017 2.02971 R11 5.26438 -0.00140 -0.00514 0.00155 -0.00360 5.26078 R12 4.15843 -0.00218 0.00003 0.00000 0.00000 4.15843 R13 4.77131 -0.00140 0.00171 -0.00482 -0.00313 4.76818 R14 4.89097 -0.00110 0.00480 0.00353 0.00833 4.89930 R15 5.39687 -0.00078 -0.00534 -0.00382 -0.00912 5.38775 R16 4.77125 -0.00142 0.00174 -0.00481 -0.00310 4.76815 R17 4.89098 -0.00111 0.00479 0.00353 0.00832 4.89930 R18 2.02988 0.00046 -0.00011 -0.00005 -0.00015 2.02972 R19 2.02886 0.00033 -0.00064 0.00041 -0.00027 2.02859 R20 5.26453 -0.00141 -0.00518 0.00151 -0.00369 5.26085 R21 4.15743 -0.00221 0.00003 0.00000 0.00000 4.15743 R22 4.89045 -0.00111 0.00479 0.00355 0.00834 4.89879 R23 4.77088 -0.00142 0.00178 -0.00477 -0.00301 4.76787 R24 4.89046 -0.00113 0.00479 0.00355 0.00834 4.89879 R25 5.39844 -0.00078 -0.00539 -0.00390 -0.00924 5.38920 R26 4.77084 -0.00143 0.00181 -0.00477 -0.00298 4.76786 R27 2.61215 -0.00005 -0.00220 0.00043 -0.00177 2.61038 R28 2.03377 -0.00004 -0.00002 -0.00022 -0.00024 2.03353 R29 2.61256 -0.00004 -0.00220 0.00042 -0.00178 2.61078 R30 2.02888 0.00032 -0.00068 0.00043 -0.00029 2.02859 R31 2.02989 0.00044 -0.00010 -0.00007 -0.00017 2.02971 R32 2.02989 0.00045 -0.00011 -0.00005 -0.00016 2.02972 R33 2.02889 0.00032 -0.00068 0.00043 -0.00029 2.02860 A1 2.05727 0.00014 0.00150 0.00049 0.00204 2.05931 A2 2.13116 -0.00037 -0.00096 -0.00046 -0.00143 2.12973 A3 1.70399 -0.00027 0.00096 -0.00066 0.00030 1.70429 A4 1.89215 -0.00016 0.00099 -0.00035 0.00066 1.89281 A5 2.05723 0.00014 0.00152 0.00048 0.00205 2.05928 A6 2.10030 0.00032 0.00502 0.00281 0.00784 2.10813 A7 1.87660 0.00027 0.00381 0.00268 0.00650 1.88310 A8 1.49452 0.00014 0.00363 0.00245 0.00606 1.50058 A9 1.87697 0.00027 0.00378 0.00264 0.00644 1.88341 A10 1.49497 0.00014 0.00360 0.00241 0.00599 1.50096 A11 1.70396 -0.00027 0.00094 -0.00068 0.00026 1.70422 A12 1.89191 -0.00017 0.00100 -0.00035 0.00067 1.89258 A13 0.75173 0.00018 0.00038 0.00015 0.00055 0.75228 A14 0.75167 0.00019 0.00038 0.00016 0.00056 0.75222 A15 0.89836 0.00014 -0.00012 -0.00024 -0.00036 0.89800 A16 1.00149 0.00023 -0.00056 0.00013 -0.00041 1.00108 A17 1.00160 0.00023 -0.00056 0.00013 -0.00041 1.00119 A18 0.92857 0.00022 -0.00130 0.00030 -0.00097 0.92760 A19 2.08918 0.00025 -0.00023 0.00006 -0.00017 2.08902 A20 2.09335 -0.00028 0.00017 0.00127 0.00140 2.09474 A21 2.15959 0.00045 -0.00243 0.00019 -0.00225 2.15734 A22 2.01038 -0.00035 -0.00089 -0.00134 -0.00217 2.00821 A23 2.08489 0.00039 0.00090 -0.00210 -0.00114 2.08375 A24 1.41622 0.00003 0.00247 -0.00148 0.00098 1.41720 A25 2.23067 0.00049 0.00316 0.00202 0.00517 2.23584 A26 1.47238 0.00016 0.00390 0.00253 0.00643 1.47880 A27 1.50390 0.00026 0.00190 0.00068 0.00260 1.50651 A28 0.81959 0.00034 -0.00018 0.00031 0.00014 0.81973 A29 0.81287 0.00022 -0.00021 -0.00001 -0.00023 0.81264 A30 0.72465 0.00026 -0.00090 -0.00020 -0.00109 0.72356 A31 2.09318 -0.00029 0.00016 0.00127 0.00138 2.09456 A32 2.08904 0.00025 -0.00023 0.00006 -0.00017 2.08887 A33 2.15998 0.00046 -0.00245 0.00018 -0.00228 2.15770 A34 2.01030 -0.00035 -0.00090 -0.00134 -0.00217 2.00813 A35 2.23090 0.00049 0.00317 0.00203 0.00520 2.23610 A36 1.50449 0.00026 0.00188 0.00066 0.00256 1.50705 A37 1.47220 0.00016 0.00393 0.00256 0.00649 1.47869 A38 1.41609 0.00003 0.00254 -0.00144 0.00109 1.41718 A39 2.08514 0.00040 0.00094 -0.00207 -0.00107 2.08407 A40 0.81293 0.00022 -0.00021 -0.00001 -0.00022 0.81271 A41 0.81965 0.00034 -0.00018 0.00031 0.00014 0.81979 A42 0.72471 0.00026 -0.00091 -0.00020 -0.00110 0.72361 A43 0.75172 0.00019 0.00038 0.00016 0.00055 0.75228 A44 0.75166 0.00019 0.00038 0.00016 0.00056 0.75222 A45 2.10029 0.00032 0.00502 0.00282 0.00784 2.10813 A46 0.89838 0.00013 -0.00013 -0.00024 -0.00038 0.89800 A47 1.00150 0.00023 -0.00056 0.00013 -0.00042 1.00108 A48 1.87659 0.00027 0.00381 0.00267 0.00650 1.88309 A49 1.70397 -0.00027 0.00095 -0.00068 0.00027 1.70424 A50 1.00161 0.00023 -0.00056 0.00013 -0.00042 1.00119 A51 0.92857 0.00024 -0.00131 0.00031 -0.00098 0.92759 A52 1.49452 0.00014 0.00362 0.00245 0.00605 1.50057 A53 1.89192 -0.00015 0.00101 -0.00035 0.00068 1.89260 A54 1.70401 -0.00026 0.00097 -0.00066 0.00030 1.70431 A55 1.87697 0.00027 0.00378 0.00264 0.00644 1.88340 A56 1.89216 -0.00014 0.00100 -0.00036 0.00067 1.89282 A57 1.49497 0.00013 0.00359 0.00241 0.00598 1.50095 A58 2.05729 0.00013 0.00150 0.00047 0.00202 2.05931 A59 2.13114 -0.00036 -0.00094 -0.00044 -0.00139 2.12975 A60 2.05725 0.00013 0.00152 0.00046 0.00203 2.05928 A61 0.81958 0.00035 -0.00019 0.00032 0.00015 0.81973 A62 0.81288 0.00021 -0.00022 -0.00001 -0.00024 0.81264 A63 2.23066 0.00049 0.00315 0.00202 0.00517 2.23584 A64 0.72466 0.00026 -0.00089 -0.00021 -0.00109 0.72356 A65 2.08492 0.00041 0.00090 -0.00211 -0.00115 2.08377 A66 1.47240 0.00015 0.00390 0.00252 0.00642 1.47882 A67 2.15959 0.00044 -0.00245 0.00020 -0.00226 2.15733 A68 1.41622 0.00005 0.00246 -0.00147 0.00098 1.41720 A69 1.50390 0.00026 0.00190 0.00068 0.00261 1.50651 A70 2.08925 0.00020 -0.00021 0.00001 -0.00021 2.08904 A71 2.09333 -0.00027 0.00018 0.00127 0.00142 2.09474 A72 2.01032 -0.00032 -0.00091 -0.00129 -0.00214 2.00819 A73 0.81294 0.00022 -0.00022 -0.00001 -0.00023 0.81270 A74 0.81963 0.00035 -0.00019 0.00032 0.00015 0.81978 A75 2.23090 0.00049 0.00316 0.00204 0.00519 2.23609 A76 0.72471 0.00026 -0.00090 -0.00021 -0.00110 0.72361 A77 2.15998 0.00045 -0.00247 0.00019 -0.00230 2.15768 A78 1.50449 0.00027 0.00188 0.00066 0.00256 1.50705 A79 1.41609 0.00005 0.00252 -0.00143 0.00109 1.41718 A80 1.47221 0.00015 0.00393 0.00255 0.00648 1.47869 A81 2.08515 0.00042 0.00093 -0.00208 -0.00109 2.08407 A82 2.09316 -0.00028 0.00018 0.00126 0.00140 2.09456 A83 2.08910 0.00020 -0.00021 0.00001 -0.00021 2.08890 A84 2.01024 -0.00032 -0.00092 -0.00129 -0.00214 2.00810 D1 -2.93934 0.00057 0.00508 0.00009 0.00516 -2.93417 D2 -0.26252 -0.00046 0.00259 -0.00028 0.00232 -0.26020 D3 1.60446 0.00003 0.00351 0.00197 0.00549 1.60995 D4 0.49947 0.00090 -0.00374 -0.00193 -0.00569 0.49378 D5 -3.10690 -0.00014 -0.00623 -0.00230 -0.00853 -3.11543 D6 -1.23992 0.00035 -0.00531 -0.00005 -0.00536 -1.24528 D7 1.34524 0.00036 -0.00071 -0.00283 -0.00355 1.34170 D8 -2.26112 -0.00067 -0.00320 -0.00320 -0.00639 -2.26751 D9 -0.39414 -0.00018 -0.00228 -0.00095 -0.00322 -0.39736 D10 1.68722 0.00044 -0.00038 -0.00277 -0.00315 1.68407 D11 -1.91915 -0.00059 -0.00286 -0.00314 -0.00599 -1.92514 D12 -0.05217 -0.00010 -0.00194 -0.00089 -0.00282 -0.05499 D13 3.10704 0.00015 0.00626 0.00233 0.00859 3.11563 D14 -0.50031 -0.00090 0.00375 0.00195 0.00571 -0.49461 D15 1.23905 -0.00035 0.00539 0.00012 0.00551 1.24456 D16 0.26266 0.00047 -0.00256 0.00031 -0.00226 0.26040 D17 2.93848 -0.00058 -0.00507 -0.00007 -0.00514 2.93334 D18 -1.60534 -0.00002 -0.00343 -0.00190 -0.00533 -1.61067 D19 2.26078 0.00068 0.00325 0.00326 0.00651 2.26728 D20 -1.34658 -0.00037 0.00074 0.00288 0.00362 -1.34296 D21 0.39278 0.00018 0.00239 0.00105 0.00343 0.39621 D22 1.91861 0.00060 0.00294 0.00321 0.00614 1.92476 D23 -1.68875 -0.00045 0.00042 0.00284 0.00326 -1.68548 D24 0.05062 0.00011 0.00207 0.00101 0.00307 0.05368 D25 -2.42644 0.00003 -0.00148 0.00011 -0.00136 -2.42780 D26 2.42645 -0.00003 0.00150 -0.00012 0.00136 2.42781 D27 -3.14108 0.00000 -0.00002 -0.00006 -0.00008 -3.14116 D28 -1.71181 0.00005 -0.00292 0.00027 -0.00263 -1.71444 D29 3.14108 -0.00001 0.00006 0.00003 0.00009 3.14117 D30 -2.42644 0.00002 -0.00146 0.00010 -0.00135 -2.42779 D31 3.14109 0.00001 0.00002 0.00005 0.00007 3.14116 D32 1.71079 -0.00005 0.00300 -0.00019 0.00280 1.71359 D33 2.42645 -0.00002 0.00148 -0.00012 0.00135 2.42780 D34 -2.47467 0.00009 0.00108 0.00053 0.00158 -2.47309 D35 -1.45853 0.00017 -0.00002 0.00006 0.00002 -1.45852 D36 -2.01168 0.00015 0.00399 0.00401 0.00801 -2.00367 D37 1.67097 -0.00004 -0.00253 -0.00065 -0.00318 1.66779 D38 2.68711 0.00004 -0.00363 -0.00112 -0.00475 2.68236 D39 2.13396 0.00002 0.00038 0.00283 0.00325 2.13721 D40 2.08447 -0.00009 -0.00095 -0.00081 -0.00176 2.08270 D41 3.10060 0.00000 -0.00204 -0.00129 -0.00333 3.09728 D42 2.54745 -0.00003 0.00196 0.00267 0.00467 2.55212 D43 2.53861 0.00000 -0.00039 -0.00061 -0.00100 2.53761 D44 -2.72844 0.00008 -0.00149 -0.00109 -0.00256 -2.73100 D45 3.00159 0.00006 0.00252 0.00287 0.00543 3.00703 D46 -2.68726 -0.00004 0.00365 0.00114 0.00478 -2.68247 D47 -1.67110 0.00004 0.00254 0.00066 0.00321 -1.66789 D48 -2.13271 -0.00002 -0.00045 -0.00291 -0.00340 -2.13611 D49 1.45819 -0.00017 0.00006 -0.00005 0.00003 1.45823 D50 2.47435 -0.00009 -0.00105 -0.00053 -0.00154 2.47281 D51 2.01274 -0.00015 -0.00405 -0.00409 -0.00815 2.00459 D52 -3.10170 0.00000 0.00214 0.00137 0.00350 -3.09820 D53 -2.08554 0.00009 0.00103 0.00089 0.00193 -2.08362 D54 -2.54716 0.00003 -0.00197 -0.00268 -0.00468 -2.55184 D55 2.72730 -0.00008 0.00159 0.00117 0.00275 2.73005 D56 -2.53973 0.00001 0.00048 0.00069 0.00117 -2.53856 D57 -3.00134 -0.00005 -0.00251 -0.00287 -0.00543 -3.00678 D58 2.54745 -0.00003 0.00195 0.00269 0.00467 2.55212 D59 3.00159 0.00005 0.00252 0.00288 0.00544 3.00703 D60 -2.01168 0.00014 0.00398 0.00403 0.00801 -2.00367 D61 2.13393 0.00002 0.00037 0.00287 0.00327 2.13720 D62 2.08447 -0.00009 -0.00093 -0.00082 -0.00176 2.08272 D63 2.53862 -0.00001 -0.00036 -0.00063 -0.00099 2.53763 D64 -2.47465 0.00008 0.00110 0.00052 0.00158 -2.47307 D65 1.67096 -0.00004 -0.00251 -0.00064 -0.00316 1.66780 D66 3.10059 0.00000 -0.00205 -0.00127 -0.00331 3.09727 D67 -2.72846 0.00007 -0.00148 -0.00108 -0.00254 -2.73100 D68 -1.45854 0.00017 -0.00002 0.00007 0.00002 -1.45852 D69 2.68707 0.00005 -0.00363 -0.00109 -0.00472 2.68236 D70 -2.01566 -0.00001 -0.00160 -0.00078 -0.00232 -2.01798 D71 -0.94486 0.00018 0.00165 -0.00032 0.00129 -0.94357 D72 -2.54715 0.00003 -0.00196 -0.00270 -0.00469 -2.55184 D73 -3.00134 -0.00005 -0.00252 -0.00288 -0.00545 -3.00678 D74 -2.13268 -0.00002 -0.00044 -0.00295 -0.00342 -2.13611 D75 2.01274 -0.00014 -0.00403 -0.00411 -0.00815 2.00459 D76 -3.10169 0.00000 0.00214 0.00135 0.00349 -3.09820 D77 2.72731 -0.00007 0.00158 0.00116 0.00273 2.73004 D78 -2.68722 -0.00005 0.00365 0.00110 0.00475 -2.68247 D79 1.45821 -0.00017 0.00006 -0.00006 0.00002 1.45823 D80 -2.08555 0.00009 0.00101 0.00090 0.00191 -2.08363 D81 -2.53973 0.00002 0.00045 0.00071 0.00115 -2.53858 D82 -1.67108 0.00004 0.00252 0.00065 0.00318 -1.66790 D83 2.47435 -0.00008 -0.00107 -0.00052 -0.00155 2.47280 D84 2.01482 0.00002 0.00167 0.00084 0.00246 2.01728 D85 0.94540 -0.00019 -0.00173 0.00026 -0.00143 0.94397 D86 -0.39418 -0.00016 -0.00226 -0.00093 -0.00319 -0.39736 D87 1.34527 0.00036 -0.00072 -0.00283 -0.00356 1.34171 D88 -2.26114 -0.00066 -0.00319 -0.00319 -0.00637 -2.26751 D89 -0.05220 -0.00009 -0.00192 -0.00088 -0.00278 -0.05499 D90 1.68724 0.00044 -0.00037 -0.00278 -0.00316 1.68409 D91 -1.91916 -0.00059 -0.00284 -0.00314 -0.00597 -1.92513 D92 1.60444 0.00004 0.00353 0.00197 0.00551 1.60995 D93 -2.93930 0.00057 0.00507 0.00007 0.00514 -2.93416 D94 -0.26252 -0.00046 0.00260 -0.00028 0.00233 -0.26019 D95 -1.23998 0.00037 -0.00531 -0.00002 -0.00533 -1.24531 D96 0.49947 0.00089 -0.00377 -0.00192 -0.00570 0.49377 D97 -3.10694 -0.00014 -0.00624 -0.00228 -0.00851 -3.11545 D98 0.39282 0.00016 0.00237 0.00104 0.00340 0.39622 D99 2.26079 0.00067 0.00324 0.00325 0.00648 2.26727 D100 -1.34659 -0.00037 0.00075 0.00288 0.00364 -1.34295 D101 0.05065 0.00009 0.00205 0.00100 0.00303 0.05368 D102 1.91862 0.00060 0.00291 0.00321 0.00611 1.92474 D103 -1.68876 -0.00044 0.00043 0.00284 0.00327 -1.68549 D104 1.23911 -0.00036 0.00539 0.00009 0.00548 1.24459 D105 3.10708 0.00014 0.00626 0.00231 0.00856 3.11565 D106 -0.50030 -0.00090 0.00377 0.00194 0.00572 -0.49458 D107 -1.60532 -0.00004 -0.00344 -0.00190 -0.00536 -1.61067 D108 0.26266 0.00047 -0.00258 0.00031 -0.00228 0.26038 D109 2.93846 -0.00057 -0.00506 -0.00006 -0.00512 2.93334 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.008722 0.001800 NO RMS Displacement 0.001909 0.001200 NO Predicted change in Energy=-2.466815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049046 0.946439 0.199754 2 6 0 -2.257558 0.308207 -0.000998 3 1 0 -1.048662 2.021065 0.256068 4 1 0 -2.325110 -0.755335 0.128101 5 1 0 -3.177965 0.843188 0.141435 6 6 0 0.159240 0.307273 -0.000864 7 1 0 1.079902 0.841731 0.141926 8 1 0 0.226064 -0.756226 0.129025 9 6 0 -1.049350 -0.423486 -2.399929 10 6 0 -2.257228 0.216076 -2.199617 11 1 0 -1.050133 -1.498110 -2.456235 12 1 0 -2.323594 1.279693 -2.328753 13 1 0 -3.178173 -0.317893 -2.342371 14 6 0 0.159570 0.214345 -2.198917 15 1 0 1.079693 -0.321130 -2.341383 16 1 0 0.227640 1.277772 -2.328787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381356 0.000000 3 H 1.076100 2.112201 0.000000 4 H 2.128265 1.073477 3.058446 0.000000 5 H 2.132220 1.074077 2.436077 1.811854 0.000000 6 C 1.381569 2.416798 2.112373 2.705137 3.382956 7 H 2.132306 3.382857 2.436112 3.760974 4.257868 8 H 2.128374 2.705236 3.058498 2.551174 3.761076 9 C 2.938545 2.783885 3.609730 2.851075 3.548803 10 C 2.783903 2.200548 3.278567 2.523196 2.592595 11 H 3.609723 3.278543 4.443105 2.975916 4.093560 12 H 2.851119 2.523210 2.975967 3.190216 2.649966 13 H 3.548820 2.592598 4.093584 2.649964 2.741788 14 C 2.783943 3.268359 3.278874 3.539623 4.124541 15 H 3.549033 4.124405 4.094206 4.228424 5.064354 16 H 2.851881 3.540461 2.977062 4.084894 4.229540 6 7 8 9 10 6 C 0.000000 7 H 1.074083 0.000000 8 H 1.073484 1.811815 0.000000 9 C 2.783920 3.549016 2.851842 0.000000 10 C 3.268355 4.124403 3.540435 1.381352 0.000000 11 H 3.278847 4.094185 2.977018 1.076099 2.112194 12 H 3.539651 4.228457 4.084898 2.128282 1.073481 13 H 4.124538 5.064353 4.229511 2.132218 1.074078 14 C 2.200017 2.592329 2.523042 1.381565 2.416799 15 H 2.592326 2.742092 2.649699 2.132306 3.382858 16 H 2.523048 2.649699 3.190296 2.128390 2.705263 11 12 13 14 15 11 H 0.000000 12 H 3.058455 0.000000 13 H 2.436069 1.811843 0.000000 14 C 2.112368 2.705167 3.382956 0.000000 15 H 2.436110 3.761005 4.257868 1.074084 0.000000 16 H 3.058508 2.551234 3.761103 1.073489 1.811806 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 -1.436598 0.000138 0.308172 2 6 0 -1.070852 1.208334 -0.252751 3 1 0 -1.781248 0.000335 1.327588 4 1 0 -0.907711 1.275278 -1.311645 5 1 0 -1.352589 2.129011 0.223295 6 6 0 -1.070677 -1.208464 -0.252291 7 1 0 -1.352578 -2.128857 0.224219 8 1 0 -0.908306 -1.275896 -1.311279 9 6 0 1.436582 0.000146 -0.308175 10 6 0 1.070848 1.208341 0.252752 11 1 0 1.781224 0.000348 -1.327591 12 1 0 0.907721 1.275315 1.311651 13 1 0 1.352583 2.129018 -0.223296 14 6 0 1.070694 -1.208458 0.252292 15 1 0 1.352596 -2.128850 -0.224221 16 1 0 0.908326 -1.275919 1.311284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5555462 3.6704788 2.3332997 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 227.7476085564 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) = -231.615126156 A.U. after 8 cycles Convg = 0.8230D-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 0.000002611 0.000502762 -0.000557170 2 6 0.000482364 -0.000125601 -0.011054342 3 1 0.000001994 -0.000033885 0.000537835 4 1 -0.000121161 0.000268523 -0.000552412 5 1 -0.000106826 -0.000027863 0.000201873 6 6 -0.000480928 -0.000140732 -0.011203514 7 1 0.000107259 -0.000031875 0.000205975 8 1 0.000119121 0.000265929 -0.000552775 9 6 0.000001306 -0.000501582 0.000550791 10 6 0.000472473 0.000129433 0.011055511 11 1 0.000002455 0.000032697 -0.000537425 12 1 -0.000117724 -0.000271375 0.000553117 13 1 -0.000105653 0.000026490 -0.000201029 14 6 -0.000478578 0.000145906 0.011206507 15 1 0.000106233 0.000030358 -0.000205735 16 1 0.000115055 -0.000269186 0.000552791 ------------------------------------------------------------------- Cartesian Forces: Max 0.011206507 RMS 0.003227478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002305876 RMS 0.000479926 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -5.40D-05 DEPred=-2.47D-05 R= 2.19D+00 SS= 1.41D+00 RLast= 6.01D-02 DXNew= 2.4000D+00 1.8035D-01 Trust test= 2.19D+00 RLast= 6.01D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00917 0.01335 0.01828 0.01851 0.02509 Eigenvalues --- 0.03144 0.03363 0.03842 0.03963 0.04003 Eigenvalues --- 0.04209 0.04282 0.04685 0.04819 0.05441 Eigenvalues --- 0.05452 0.05888 0.06068 0.06341 0.06551 Eigenvalues --- 0.07218 0.07321 0.09413 0.09751 0.09801 Eigenvalues --- 0.10534 0.25813 0.26033 0.26109 0.26241 Eigenvalues --- 0.27574 0.27978 0.29173 0.29408 0.32064 Eigenvalues --- 0.32417 0.33201 0.36521 0.36542 0.38166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.37578934D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.98975 -2.74869 1.72185 -0.96738 0.00448 Iteration 1 RMS(Cart)= 0.00254336 RMS(Int)= 0.00002657 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00002416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002416 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61038 0.00047 -0.00085 0.00020 -0.00065 2.60973 R2 2.03353 -0.00001 -0.00041 0.00023 -0.00017 2.03336 R3 2.61079 0.00047 -0.00087 0.00021 -0.00066 2.61013 R4 5.55305 -0.00041 0.00486 0.00104 0.00587 5.55892 R5 5.26081 -0.00115 0.00141 0.00050 0.00191 5.26273 R6 5.38783 -0.00063 -0.00985 -0.00197 -0.01184 5.37599 R7 5.26089 -0.00116 0.00130 0.00048 0.00178 5.26267 R8 5.38927 -0.00064 -0.01001 -0.00206 -0.01209 5.37719 R9 2.02858 0.00036 0.00011 -0.00089 -0.00072 2.02785 R10 2.02971 0.00059 -0.00004 0.00032 0.00031 2.03002 R11 5.26078 -0.00116 0.00140 0.00053 0.00193 5.26271 R12 4.15843 -0.00227 -0.00004 0.00000 -0.00003 4.15841 R13 4.76818 -0.00140 -0.00996 -0.00233 -0.01227 4.75591 R14 4.89930 -0.00124 0.00944 0.00038 0.00978 4.90908 R15 5.38775 -0.00063 -0.00972 -0.00202 -0.01176 5.37599 R16 4.76815 -0.00142 -0.00993 -0.00233 -0.01224 4.75591 R17 4.89930 -0.00125 0.00943 0.00040 0.00978 4.90908 R18 2.02972 0.00060 -0.00001 0.00030 0.00031 2.03004 R19 2.02859 0.00037 0.00011 -0.00089 -0.00072 2.02787 R20 5.26085 -0.00118 0.00130 0.00051 0.00181 5.26266 R21 4.15743 -0.00231 -0.00004 0.00000 -0.00003 4.15740 R22 4.89879 -0.00126 0.00948 0.00037 0.00980 4.90859 R23 4.76787 -0.00142 -0.00983 -0.00233 -0.01214 4.75573 R24 4.89879 -0.00127 0.00947 0.00038 0.00981 4.90860 R25 5.38920 -0.00064 -0.00989 -0.00210 -0.01201 5.37719 R26 4.76786 -0.00144 -0.00981 -0.00233 -0.01212 4.75574 R27 2.61038 0.00048 -0.00084 0.00019 -0.00065 2.60973 R28 2.03353 0.00000 -0.00040 0.00023 -0.00016 2.03337 R29 2.61078 0.00049 -0.00086 0.00020 -0.00065 2.61013 R30 2.02859 0.00037 0.00012 -0.00091 -0.00074 2.02785 R31 2.02971 0.00058 -0.00005 0.00033 0.00031 2.03002 R32 2.02972 0.00059 -0.00003 0.00031 0.00031 2.03003 R33 2.02860 0.00037 0.00012 -0.00091 -0.00073 2.02787 A1 2.05931 0.00010 0.00171 0.00023 0.00190 2.06122 A2 2.12973 -0.00031 -0.00179 -0.00015 -0.00193 2.12781 A3 1.70429 -0.00018 -0.00158 -0.00021 -0.00179 1.70250 A4 1.89281 -0.00012 -0.00077 -0.00022 -0.00102 1.89179 A5 2.05928 0.00010 0.00171 0.00023 0.00189 2.06118 A6 2.10813 0.00028 0.00740 0.00149 0.00887 2.11700 A7 1.88310 0.00021 0.00684 0.00137 0.00818 1.89128 A8 1.50058 0.00009 0.00634 0.00146 0.00783 1.50841 A9 1.88341 0.00021 0.00676 0.00134 0.00807 1.89148 A10 1.50096 0.00008 0.00625 0.00144 0.00771 1.50867 A11 1.70422 -0.00019 -0.00162 -0.00022 -0.00184 1.70238 A12 1.89258 -0.00013 -0.00076 -0.00022 -0.00101 1.89157 A13 0.75228 0.00023 0.00026 -0.00010 0.00014 0.75242 A14 0.75222 0.00023 0.00027 -0.00009 0.00016 0.75238 A15 0.89800 0.00031 -0.00102 -0.00007 -0.00109 0.89690 A16 1.00108 0.00035 -0.00024 -0.00006 -0.00033 1.00075 A17 1.00119 0.00035 -0.00025 -0.00007 -0.00034 1.00085 A18 0.92760 0.00031 0.00005 0.00002 0.00005 0.92765 A19 2.08902 0.00009 0.00060 -0.00021 0.00036 2.08938 A20 2.09474 -0.00026 0.00252 -0.00076 0.00172 2.09647 A21 2.15734 0.00049 -0.00018 0.00020 0.00002 2.15736 A22 2.00821 -0.00020 -0.00354 0.00131 -0.00227 2.00594 A23 2.08375 0.00046 -0.00422 -0.00096 -0.00524 2.07851 A24 1.41720 0.00007 -0.00246 -0.00111 -0.00355 1.41365 A25 2.23584 0.00050 0.00527 0.00008 0.00533 2.24117 A26 1.47880 0.00012 0.00675 -0.00002 0.00674 1.48554 A27 1.50651 0.00018 0.00223 0.00059 0.00284 1.50935 A28 0.81973 0.00039 0.00048 -0.00007 0.00039 0.82013 A29 0.81264 0.00034 -0.00034 -0.00018 -0.00052 0.81213 A30 0.72356 0.00034 -0.00091 0.00033 -0.00060 0.72296 A31 2.09456 -0.00026 0.00249 -0.00074 0.00171 2.09627 A32 2.08887 0.00009 0.00061 -0.00021 0.00037 2.08924 A33 2.15770 0.00050 -0.00022 0.00018 -0.00004 2.15766 A34 2.00813 -0.00020 -0.00353 0.00131 -0.00227 2.00586 A35 2.23610 0.00051 0.00531 0.00009 0.00537 2.24147 A36 1.50705 0.00019 0.00219 0.00057 0.00278 1.50983 A37 1.47869 0.00012 0.00683 0.00001 0.00684 1.48553 A38 1.41718 0.00007 -0.00234 -0.00108 -0.00340 1.41378 A39 2.08407 0.00046 -0.00415 -0.00096 -0.00517 2.07889 A40 0.81271 0.00034 -0.00034 -0.00017 -0.00051 0.81220 A41 0.81979 0.00039 0.00049 -0.00006 0.00040 0.82019 A42 0.72361 0.00035 -0.00092 0.00033 -0.00061 0.72300 A43 0.75228 0.00024 0.00028 -0.00011 0.00014 0.75242 A44 0.75222 0.00024 0.00029 -0.00010 0.00016 0.75239 A45 2.10813 0.00028 0.00741 0.00148 0.00887 2.11700 A46 0.89800 0.00031 -0.00105 -0.00006 -0.00110 0.89690 A47 1.00108 0.00035 -0.00025 -0.00006 -0.00033 1.00075 A48 1.88309 0.00021 0.00683 0.00137 0.00818 1.89127 A49 1.70424 -0.00019 -0.00162 -0.00023 -0.00185 1.70239 A50 1.00119 0.00035 -0.00025 -0.00006 -0.00034 1.00085 A51 0.92759 0.00033 0.00007 0.00001 0.00006 0.92765 A52 1.50057 0.00008 0.00634 0.00146 0.00783 1.50840 A53 1.89260 -0.00012 -0.00076 -0.00023 -0.00102 1.89158 A54 1.70431 -0.00018 -0.00158 -0.00022 -0.00180 1.70251 A55 1.88340 0.00021 0.00675 0.00135 0.00807 1.89147 A56 1.89282 -0.00011 -0.00077 -0.00023 -0.00103 1.89179 A57 1.50095 0.00008 0.00624 0.00144 0.00771 1.50865 A58 2.05931 0.00009 0.00168 0.00027 0.00190 2.06121 A59 2.12975 -0.00029 -0.00173 -0.00021 -0.00193 2.12782 A60 2.05928 0.00009 0.00167 0.00026 0.00188 2.06117 A61 0.81973 0.00040 0.00051 -0.00008 0.00040 0.82013 A62 0.81264 0.00033 -0.00034 -0.00017 -0.00051 0.81213 A63 2.23584 0.00050 0.00528 0.00007 0.00533 2.24117 A64 0.72356 0.00034 -0.00094 0.00034 -0.00061 0.72295 A65 2.08377 0.00047 -0.00424 -0.00095 -0.00525 2.07851 A66 1.47882 0.00011 0.00673 -0.00001 0.00672 1.48554 A67 2.15733 0.00048 -0.00019 0.00021 0.00003 2.15736 A68 1.41720 0.00009 -0.00244 -0.00112 -0.00354 1.41366 A69 1.50651 0.00019 0.00224 0.00058 0.00284 1.50935 A70 2.08904 0.00005 0.00048 -0.00013 0.00033 2.08937 A71 2.09474 -0.00025 0.00253 -0.00078 0.00171 2.09646 A72 2.00819 -0.00017 -0.00343 0.00126 -0.00222 2.00596 A73 0.81270 0.00034 -0.00034 -0.00016 -0.00051 0.81220 A74 0.81978 0.00040 0.00051 -0.00007 0.00041 0.82019 A75 2.23609 0.00051 0.00532 0.00008 0.00537 2.24147 A76 0.72361 0.00034 -0.00094 0.00034 -0.00062 0.72299 A77 2.15768 0.00049 -0.00022 0.00020 -0.00003 2.15765 A78 1.50705 0.00019 0.00220 0.00056 0.00278 1.50983 A79 1.41718 0.00009 -0.00232 -0.00109 -0.00339 1.41378 A80 1.47869 0.00011 0.00681 0.00002 0.00683 1.48552 A81 2.08407 0.00048 -0.00417 -0.00095 -0.00518 2.07889 A82 2.09456 -0.00025 0.00250 -0.00076 0.00170 2.09626 A83 2.08890 0.00004 0.00050 -0.00014 0.00034 2.08924 A84 2.00810 -0.00017 -0.00343 0.00126 -0.00223 2.00588 D1 -2.93417 0.00047 0.00190 0.00041 0.00230 -2.93188 D2 -0.26020 -0.00047 -0.00033 0.00160 0.00126 -0.25894 D3 1.60995 -0.00003 0.00496 0.00196 0.00691 1.61687 D4 0.49378 0.00090 -0.00473 -0.00089 -0.00562 0.48816 D5 -3.11543 -0.00004 -0.00695 0.00030 -0.00666 -3.12209 D6 -1.24528 0.00039 -0.00166 0.00066 -0.00101 -1.24629 D7 1.34170 0.00030 -0.00583 -0.00116 -0.00699 1.33470 D8 -2.26751 -0.00064 -0.00806 0.00003 -0.00803 -2.27554 D9 -0.39736 -0.00021 -0.00277 0.00039 -0.00238 -0.39974 D10 1.68407 0.00041 -0.00580 -0.00127 -0.00709 1.67698 D11 -1.92514 -0.00054 -0.00803 -0.00008 -0.00813 -1.93327 D12 -0.05499 -0.00010 -0.00274 0.00028 -0.00247 -0.05746 D13 3.11563 0.00005 0.00703 -0.00028 0.00675 3.12239 D14 -0.49461 -0.00090 0.00477 0.00093 0.00570 -0.48890 D15 1.24456 -0.00039 0.00185 -0.00060 0.00125 1.24581 D16 0.26040 0.00048 0.00040 -0.00158 -0.00117 0.25923 D17 2.93334 -0.00048 -0.00186 -0.00037 -0.00222 2.93112 D18 -1.61067 0.00004 -0.00478 -0.00190 -0.00667 -1.61734 D19 2.26728 0.00065 0.00820 0.00001 0.00821 2.27549 D20 -1.34296 -0.00031 0.00594 0.00122 0.00716 -1.33580 D21 0.39621 0.00021 0.00302 -0.00031 0.00271 0.39892 D22 1.92476 0.00054 0.00821 0.00013 0.00837 1.93312 D23 -1.68548 -0.00041 0.00596 0.00134 0.00732 -1.67817 D24 0.05368 0.00010 0.00304 -0.00019 0.00286 0.05655 D25 -2.42780 0.00006 -0.00021 0.00010 -0.00010 -2.42791 D26 2.42781 -0.00006 0.00019 -0.00011 0.00008 2.42789 D27 -3.14116 0.00000 -0.00012 -0.00003 -0.00015 -3.14131 D28 -1.71444 0.00012 -0.00030 0.00024 -0.00006 -1.71450 D29 3.14117 -0.00001 0.00009 0.00002 0.00012 3.14129 D30 -2.42779 0.00005 -0.00022 0.00010 -0.00011 -2.42791 D31 3.14116 0.00001 0.00010 0.00003 0.00013 3.14129 D32 1.71359 -0.00012 0.00050 -0.00018 0.00031 1.71390 D33 2.42780 -0.00005 0.00019 -0.00011 0.00008 2.42788 D34 -2.47309 0.00007 0.00141 0.00044 0.00189 -2.47119 D35 -1.45852 0.00018 -0.00006 0.00107 0.00104 -1.45747 D36 -2.00367 0.00009 0.00991 -0.00015 0.00978 -1.99389 D37 1.66779 -0.00003 -0.00217 -0.00022 -0.00237 1.66542 D38 2.68236 0.00008 -0.00364 0.00041 -0.00322 2.67914 D39 2.13721 -0.00001 0.00633 -0.00081 0.00552 2.14272 D40 2.08270 -0.00011 -0.00192 -0.00025 -0.00216 2.08054 D41 3.09728 0.00000 -0.00339 0.00038 -0.00301 3.09426 D42 2.55212 -0.00009 0.00658 -0.00084 0.00573 2.55785 D43 2.53761 -0.00006 -0.00133 -0.00035 -0.00169 2.53593 D44 -2.73100 0.00005 -0.00280 0.00028 -0.00254 -2.73354 D45 3.00703 -0.00005 0.00717 -0.00093 0.00620 3.01323 D46 -2.68247 -0.00008 0.00367 -0.00038 0.00328 -2.67919 D47 -1.66789 0.00003 0.00219 0.00024 0.00241 -1.66548 D48 -2.13611 0.00002 -0.00651 0.00074 -0.00577 -2.14188 D49 1.45823 -0.00018 0.00010 -0.00104 -0.00098 1.45725 D50 2.47281 -0.00007 -0.00138 -0.00042 -0.00185 2.47096 D51 2.00459 -0.00009 -0.01009 0.00008 -0.01003 1.99456 D52 -3.09820 0.00000 0.00360 -0.00030 0.00330 -3.09490 D53 -2.08362 0.00011 0.00212 0.00031 0.00242 -2.08120 D54 -2.55184 0.00009 -0.00658 0.00082 -0.00576 -2.55759 D55 2.73005 -0.00005 0.00302 -0.00021 0.00284 2.73288 D56 -2.53856 0.00007 0.00154 0.00041 0.00196 -2.53660 D57 -3.00678 0.00005 -0.00716 0.00091 -0.00622 -3.01300 D58 2.55212 -0.00009 0.00660 -0.00085 0.00574 2.55787 D59 3.00703 -0.00005 0.00719 -0.00094 0.00622 3.01325 D60 -2.00367 0.00008 0.00992 -0.00015 0.00979 -1.99387 D61 2.13720 -0.00001 0.00640 -0.00084 0.00554 2.14275 D62 2.08272 -0.00012 -0.00193 -0.00026 -0.00217 2.08055 D63 2.53763 -0.00008 -0.00135 -0.00034 -0.00170 2.53593 D64 -2.47307 0.00006 0.00139 0.00044 0.00188 -2.47120 D65 1.66780 -0.00003 -0.00214 -0.00025 -0.00237 1.66543 D66 3.09727 0.00000 -0.00336 0.00035 -0.00300 3.09427 D67 -2.73100 0.00005 -0.00277 0.00027 -0.00253 -2.73353 D68 -1.45852 0.00018 -0.00004 0.00105 0.00105 -1.45747 D69 2.68236 0.00009 -0.00357 0.00036 -0.00320 2.67915 D70 -2.01798 -0.00009 -0.00198 -0.00044 -0.00247 -2.02045 D71 -0.94357 0.00028 -0.00039 0.00000 -0.00036 -0.94392 D72 -2.55184 0.00009 -0.00661 0.00083 -0.00578 -2.55762 D73 -3.00678 0.00005 -0.00719 0.00092 -0.00624 -3.01302 D74 -2.13611 0.00001 -0.00658 0.00077 -0.00580 -2.14191 D75 2.00459 -0.00008 -0.01011 0.00008 -0.01005 1.99454 D76 -3.09820 0.00000 0.00357 -0.00028 0.00328 -3.09492 D77 2.73004 -0.00004 0.00299 -0.00019 0.00283 2.73287 D78 -2.68247 -0.00009 0.00360 -0.00033 0.00326 -2.67921 D79 1.45823 -0.00018 0.00007 -0.00102 -0.00099 1.45724 D80 -2.08363 0.00012 0.00213 0.00032 0.00243 -2.08120 D81 -2.53858 0.00008 0.00155 0.00041 0.00197 -2.53660 D82 -1.66790 0.00003 0.00216 0.00027 0.00241 -1.66549 D83 2.47280 -0.00006 -0.00137 -0.00043 -0.00184 2.47095 D84 2.01728 0.00009 0.00214 0.00049 0.00268 2.01996 D85 0.94397 -0.00029 0.00023 -0.00004 0.00015 0.94412 D86 -0.39736 -0.00019 -0.00271 0.00034 -0.00237 -0.39974 D87 1.34171 0.00030 -0.00584 -0.00116 -0.00701 1.33470 D88 -2.26751 -0.00064 -0.00803 0.00001 -0.00802 -2.27553 D89 -0.05499 -0.00009 -0.00269 0.00024 -0.00247 -0.05746 D90 1.68409 0.00040 -0.00582 -0.00127 -0.00711 1.67698 D91 -1.92513 -0.00054 -0.00800 -0.00010 -0.00812 -1.93326 D92 1.60995 -0.00002 0.00498 0.00193 0.00690 1.61686 D93 -2.93416 0.00047 0.00186 0.00042 0.00227 -2.93189 D94 -0.26019 -0.00047 -0.00033 0.00159 0.00125 -0.25894 D95 -1.24531 0.00041 -0.00159 0.00061 -0.00098 -1.24629 D96 0.49377 0.00090 -0.00472 -0.00089 -0.00561 0.48815 D97 -3.11545 -0.00004 -0.00690 0.00028 -0.00663 -3.12209 D98 0.39622 0.00019 0.00297 -0.00026 0.00271 0.39892 D99 2.26727 0.00064 0.00817 0.00003 0.00821 2.27548 D100 -1.34295 -0.00031 0.00594 0.00122 0.00716 -1.33579 D101 0.05368 0.00009 0.00300 -0.00015 0.00287 0.05655 D102 1.92474 0.00054 0.00819 0.00015 0.00836 1.93310 D103 -1.68549 -0.00041 0.00597 0.00134 0.00732 -1.67817 D104 1.24459 -0.00040 0.00178 -0.00055 0.00123 1.24582 D105 3.11565 0.00005 0.00697 -0.00026 0.00673 3.12237 D106 -0.49458 -0.00090 0.00475 0.00093 0.00568 -0.48890 D107 -1.61067 0.00002 -0.00480 -0.00187 -0.00666 -1.61733 D108 0.26038 0.00048 0.00040 -0.00157 -0.00116 0.25922 D109 2.93334 -0.00048 -0.00183 -0.00039 -0.00220 2.93114 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.011241 0.001800 NO RMS Displacement 0.002542 0.001200 NO Predicted change in Energy=-1.995481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049012 0.950830 0.199184 2 6 0 -2.256616 0.311493 -0.001148 3 1 0 -1.048560 2.025003 0.261998 4 1 0 -2.322447 -0.752250 0.123935 5 1 0 -3.178687 0.842670 0.145926 6 6 0 0.158284 0.310416 -0.001008 7 1 0 1.080664 0.840946 0.146513 8 1 0 0.223249 -0.753305 0.124794 9 6 0 -1.049322 -0.427868 -2.399377 10 6 0 -2.256292 0.212792 -2.199467 11 1 0 -1.050031 -1.502045 -2.462183 12 1 0 -2.320906 1.276605 -2.324572 13 1 0 -3.178888 -0.317384 -2.346857 14 6 0 0.158612 0.211207 -2.198772 15 1 0 1.080449 -0.320356 -2.345964 16 1 0 0.224794 1.274854 -2.324546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381011 0.000000 3 H 1.076008 2.112998 0.000000 4 H 2.127859 1.073093 3.058592 0.000000 5 H 2.133084 1.074242 2.439021 1.810360 0.000000 6 C 1.381221 2.414900 2.113162 2.701647 3.382345 7 H 2.133160 3.382242 2.439042 3.757652 4.259351 8 H 2.127971 2.701737 3.058647 2.545696 3.757758 9 C 2.941654 2.784908 3.619323 2.844851 3.553452 10 C 2.784915 2.200533 3.286569 2.516720 2.597773 11 H 3.619320 3.286558 4.456595 2.978127 4.102572 12 H 2.844852 2.516719 2.978139 3.179850 2.650933 13 H 3.553458 2.597773 4.102585 2.650928 2.749490 14 C 2.784886 3.266946 3.286717 3.532545 4.127216 15 H 3.553632 4.127153 4.103030 4.226895 5.069752 16 H 2.845485 3.533219 2.978987 4.073408 4.227729 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.073103 1.810324 0.000000 9 C 2.784879 3.553630 2.845485 0.000000 10 C 3.266945 4.127163 3.533222 1.381009 0.000000 11 H 3.286704 4.103019 2.978977 1.076012 2.112996 12 H 3.532542 4.226906 4.073408 2.127850 1.073091 13 H 4.127210 5.069754 4.227720 2.133076 1.074241 14 C 2.200002 2.597520 2.516629 1.381219 2.414905 15 H 2.597514 2.749739 2.650827 2.133152 3.382240 16 H 2.516624 2.650834 3.180047 2.127965 2.701742 11 12 13 14 15 11 H 0.000000 12 H 3.058587 0.000000 13 H 2.439006 1.810368 0.000000 14 C 2.113159 2.701649 3.382343 0.000000 15 H 2.439025 3.757653 4.259338 1.074247 0.000000 16 H 3.058643 2.545700 3.757761 1.073100 1.810331 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 -1.438369 0.000115 0.307299 2 6 0 -1.070673 1.207400 -0.253462 3 1 0 -1.792870 0.000244 1.323233 4 1 0 -0.899747 1.272624 -1.310845 5 1 0 -1.357566 2.129739 0.216622 6 6 0 -1.070477 -1.207499 -0.253141 7 1 0 -1.357595 -2.129612 0.217263 8 1 0 -0.900246 -1.273072 -1.310625 9 6 0 1.438366 0.000113 -0.307292 10 6 0 1.070676 1.207402 0.253462 11 1 0 1.792859 0.000241 -1.323233 12 1 0 0.899751 1.272623 1.310843 13 1 0 1.357573 2.129730 -0.216638 14 6 0 1.070477 -1.207504 0.253142 15 1 0 1.357591 -2.129608 -0.217281 16 1 0 0.900243 -1.273077 1.310622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622596 3.6665996 2.3326768 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 227.7678451052 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) = -231.615163517 A.U. after 9 cycles Convg = 0.2762D-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 -0.000002375 0.000289558 -0.000110608 2 6 -0.000229295 -0.000545146 -0.011095867 3 1 0.000001719 -0.000024228 0.000329206 4 1 0.000011781 0.000053315 -0.000185296 5 1 0.000067735 0.000159742 -0.000105217 6 6 0.000234756 -0.000556666 -0.011245235 7 1 -0.000066422 0.000155121 -0.000103947 8 1 -0.000014313 0.000052736 -0.000186436 9 6 -0.000002486 -0.000296143 0.000110072 10 6 -0.000230434 0.000544429 0.011096711 11 1 0.000001772 0.000026729 -0.000329473 12 1 0.000009738 -0.000051553 0.000184830 13 1 0.000066339 -0.000158469 0.000105077 14 6 0.000229766 0.000555380 0.011247336 15 1 -0.000065491 -0.000153726 0.000103244 16 1 -0.000012789 -0.000051077 0.000185600 ------------------------------------------------------------------- Cartesian Forces: Max 0.011247336 RMS 0.003231878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002355535 RMS 0.000485512 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -3.74D-05 DEPred=-2.00D-05 R= 1.87D+00 SS= 1.41D+00 RLast= 7.32D-02 DXNew= 2.4000D+00 2.1957D-01 Trust test= 1.87D+00 RLast= 7.32D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00826 0.01319 0.01825 0.01849 0.02395 Eigenvalues --- 0.02495 0.03345 0.03510 0.03831 0.03956 Eigenvalues --- 0.03996 0.04262 0.04654 0.04799 0.05457 Eigenvalues --- 0.05466 0.05893 0.06077 0.06339 0.06578 Eigenvalues --- 0.07204 0.07551 0.09403 0.09740 0.09793 Eigenvalues --- 0.09976 0.25852 0.26037 0.26074 0.26299 Eigenvalues --- 0.27550 0.27970 0.29156 0.29434 0.32061 Eigenvalues --- 0.32379 0.33218 0.36533 0.36542 0.40779 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.87900818D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91711 -2.20483 1.66293 -0.81621 0.44099 Iteration 1 RMS(Cart)= 0.00102518 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001082 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60973 0.00072 0.00047 -0.00016 0.00031 2.61004 R2 2.03336 0.00000 0.00010 -0.00017 -0.00007 2.03329 R3 2.61013 0.00073 0.00047 -0.00016 0.00032 2.61044 R4 5.55892 -0.00048 0.00369 0.00025 0.00395 5.56287 R5 5.26273 -0.00109 0.00184 0.00027 0.00211 5.26483 R6 5.37599 -0.00052 -0.00336 0.00021 -0.00315 5.37285 R7 5.26267 -0.00110 0.00180 0.00025 0.00205 5.26472 R8 5.37719 -0.00052 -0.00347 0.00015 -0.00331 5.37388 R9 2.02785 0.00042 -0.00058 0.00027 -0.00033 2.02753 R10 2.03002 0.00057 0.00032 -0.00033 -0.00003 2.02999 R11 5.26271 -0.00111 0.00187 0.00025 0.00212 5.26483 R12 4.15841 -0.00232 0.00000 0.00000 -0.00001 4.15840 R13 4.75591 -0.00125 -0.00498 -0.00050 -0.00549 4.75042 R14 4.90908 -0.00139 0.00197 -0.00043 0.00157 4.91065 R15 5.37599 -0.00052 -0.00336 0.00022 -0.00314 5.37285 R16 4.75591 -0.00128 -0.00498 -0.00050 -0.00549 4.75042 R17 4.90908 -0.00140 0.00199 -0.00044 0.00158 4.91066 R18 2.03004 0.00058 0.00031 -0.00032 -0.00003 2.03000 R19 2.02787 0.00042 -0.00058 0.00027 -0.00033 2.02754 R20 5.26266 -0.00112 0.00184 0.00023 0.00206 5.26472 R21 4.15740 -0.00236 0.00000 0.00000 -0.00001 4.15739 R22 4.90859 -0.00141 0.00198 -0.00042 0.00158 4.91017 R23 4.75573 -0.00127 -0.00496 -0.00049 -0.00546 4.75027 R24 4.90860 -0.00142 0.00199 -0.00043 0.00158 4.91018 R25 5.37719 -0.00052 -0.00347 0.00016 -0.00331 5.37388 R26 4.75574 -0.00130 -0.00496 -0.00049 -0.00547 4.75027 R27 2.60973 0.00074 0.00045 -0.00013 0.00032 2.61005 R28 2.03337 -0.00001 0.00011 -0.00019 -0.00008 2.03328 R29 2.61013 0.00075 0.00046 -0.00014 0.00032 2.61045 R30 2.02785 0.00042 -0.00059 0.00028 -0.00032 2.02753 R31 2.03002 0.00056 0.00033 -0.00034 -0.00003 2.02999 R32 2.03003 0.00057 0.00032 -0.00033 -0.00003 2.03000 R33 2.02787 0.00043 -0.00058 0.00028 -0.00032 2.02754 A1 2.06122 0.00006 0.00035 -0.00004 0.00032 2.06154 A2 2.12781 -0.00024 -0.00040 0.00027 -0.00014 2.12766 A3 1.70250 -0.00010 -0.00077 -0.00003 -0.00080 1.70171 A4 1.89179 -0.00009 -0.00063 0.00004 -0.00058 1.89121 A5 2.06118 0.00006 0.00034 -0.00005 0.00031 2.06149 A6 2.11700 0.00024 0.00244 0.00084 0.00328 2.12029 A7 1.89128 0.00015 0.00238 0.00086 0.00325 1.89453 A8 1.50841 0.00002 0.00242 0.00082 0.00323 1.51164 A9 1.89148 0.00015 0.00234 0.00084 0.00320 1.89468 A10 1.50867 0.00002 0.00237 0.00080 0.00316 1.51183 A11 1.70238 -0.00011 -0.00079 -0.00004 -0.00082 1.70156 A12 1.89157 -0.00010 -0.00062 0.00004 -0.00057 1.89100 A13 0.75242 0.00025 -0.00011 0.00002 -0.00009 0.75233 A14 0.75238 0.00025 -0.00011 0.00002 -0.00008 0.75231 A15 0.89690 0.00042 -0.00028 -0.00002 -0.00030 0.89660 A16 1.00075 0.00040 -0.00003 0.00013 0.00010 1.00085 A17 1.00085 0.00040 -0.00004 0.00013 0.00010 1.00095 A18 0.92765 0.00031 0.00023 0.00026 0.00050 0.92815 A19 2.08938 -0.00004 -0.00008 0.00018 0.00011 2.08949 A20 2.09647 -0.00025 -0.00010 -0.00031 -0.00038 2.09609 A21 2.15736 0.00047 0.00058 0.00014 0.00072 2.15808 A22 2.00594 -0.00007 0.00044 0.00028 0.00074 2.00668 A23 2.07851 0.00056 -0.00217 -0.00027 -0.00242 2.07609 A24 1.41365 0.00017 -0.00205 -0.00061 -0.00267 1.41098 A25 2.24117 0.00050 0.00091 -0.00023 0.00069 2.24186 A26 1.48554 0.00009 0.00110 -0.00050 0.00060 1.48614 A27 1.50935 0.00015 0.00084 0.00023 0.00105 1.51040 A28 0.82013 0.00040 0.00008 0.00006 0.00015 0.82027 A29 0.81213 0.00039 -0.00021 -0.00015 -0.00035 0.81177 A30 0.72296 0.00038 0.00022 0.00013 0.00035 0.72331 A31 2.09627 -0.00026 -0.00009 -0.00030 -0.00036 2.09591 A32 2.08924 -0.00005 -0.00009 0.00017 0.00010 2.08934 A33 2.15766 0.00048 0.00055 0.00014 0.00069 2.15835 A34 2.00586 -0.00007 0.00043 0.00028 0.00074 2.00659 A35 2.24147 0.00050 0.00092 -0.00023 0.00071 2.24218 A36 1.50983 0.00015 0.00081 0.00021 0.00100 1.51083 A37 1.48553 0.00009 0.00114 -0.00048 0.00066 1.48619 A38 1.41378 0.00017 -0.00200 -0.00059 -0.00260 1.41118 A39 2.07889 0.00056 -0.00216 -0.00026 -0.00240 2.07649 A40 0.81220 0.00040 -0.00020 -0.00014 -0.00034 0.81185 A41 0.82019 0.00041 0.00008 0.00006 0.00015 0.82034 A42 0.72300 0.00039 0.00021 0.00013 0.00035 0.72335 A43 0.75242 0.00026 -0.00012 0.00002 -0.00009 0.75233 A44 0.75239 0.00026 -0.00011 0.00002 -0.00008 0.75231 A45 2.11700 0.00024 0.00243 0.00085 0.00328 2.12028 A46 0.89690 0.00041 -0.00027 -0.00003 -0.00030 0.89660 A47 1.00075 0.00041 -0.00003 0.00012 0.00010 1.00085 A48 1.89127 0.00015 0.00238 0.00086 0.00325 1.89452 A49 1.70239 -0.00010 -0.00080 -0.00003 -0.00083 1.70156 A50 1.00085 0.00041 -0.00003 0.00012 0.00010 1.00095 A51 0.92765 0.00034 0.00023 0.00026 0.00050 0.92815 A52 1.50840 0.00002 0.00242 0.00082 0.00323 1.51163 A53 1.89158 -0.00008 -0.00063 0.00005 -0.00057 1.89100 A54 1.70251 -0.00010 -0.00078 -0.00003 -0.00081 1.70170 A55 1.89147 0.00015 0.00235 0.00084 0.00320 1.89467 A56 1.89179 -0.00007 -0.00063 0.00004 -0.00058 1.89121 A57 1.50865 0.00002 0.00237 0.00080 0.00317 1.51182 A58 2.06121 0.00005 0.00037 -0.00006 0.00033 2.06154 A59 2.12782 -0.00022 -0.00044 0.00030 -0.00016 2.12766 A60 2.06117 0.00005 0.00036 -0.00006 0.00032 2.06149 A61 0.82013 0.00041 0.00007 0.00007 0.00015 0.82027 A62 0.81213 0.00039 -0.00020 -0.00016 -0.00036 0.81177 A63 2.24117 0.00050 0.00091 -0.00024 0.00069 2.24186 A64 0.72295 0.00038 0.00022 0.00013 0.00036 0.72331 A65 2.07851 0.00057 -0.00217 -0.00027 -0.00242 2.07609 A66 1.48554 0.00008 0.00110 -0.00050 0.00060 1.48614 A67 2.15736 0.00046 0.00059 0.00013 0.00072 2.15808 A68 1.41366 0.00019 -0.00206 -0.00061 -0.00267 1.41098 A69 1.50935 0.00016 0.00083 0.00024 0.00105 1.51040 A70 2.08937 -0.00010 -0.00004 0.00014 0.00011 2.08948 A71 2.09646 -0.00024 -0.00012 -0.00027 -0.00037 2.09609 A72 2.00596 -0.00004 0.00042 0.00028 0.00073 2.00669 A73 0.81220 0.00039 -0.00019 -0.00016 -0.00035 0.81185 A74 0.82019 0.00041 0.00008 0.00006 0.00015 0.82034 A75 2.24147 0.00050 0.00092 -0.00023 0.00071 2.24217 A76 0.72299 0.00038 0.00022 0.00013 0.00035 0.72335 A77 2.15765 0.00047 0.00057 0.00012 0.00069 2.15835 A78 1.50983 0.00016 0.00080 0.00022 0.00100 1.51083 A79 1.41378 0.00020 -0.00201 -0.00059 -0.00260 1.41118 A80 1.48552 0.00008 0.00114 -0.00048 0.00066 1.48618 A81 2.07889 0.00058 -0.00215 -0.00026 -0.00240 2.07649 A82 2.09626 -0.00024 -0.00011 -0.00027 -0.00035 2.09591 A83 2.08924 -0.00010 -0.00005 0.00014 0.00010 2.08934 A84 2.00588 -0.00004 0.00041 0.00029 0.00072 2.00660 D1 -2.93188 0.00046 0.00001 0.00090 0.00092 -2.93095 D2 -0.25894 -0.00044 0.00091 0.00133 0.00225 -0.25669 D3 1.61687 -0.00006 0.00252 0.00152 0.00404 1.62091 D4 0.48816 0.00091 -0.00135 0.00017 -0.00117 0.48698 D5 -3.12209 0.00001 -0.00045 0.00060 0.00015 -3.12194 D6 -1.24629 0.00039 0.00116 0.00078 0.00194 -1.24434 D7 1.33470 0.00032 -0.00246 -0.00007 -0.00253 1.33218 D8 -2.27554 -0.00059 -0.00156 0.00036 -0.00120 -2.27674 D9 -0.39974 -0.00020 0.00005 0.00054 0.00059 -0.39915 D10 1.67698 0.00046 -0.00261 -0.00006 -0.00267 1.67431 D11 -1.93327 -0.00044 -0.00171 0.00037 -0.00134 -1.93461 D12 -0.05746 -0.00006 -0.00010 0.00055 0.00045 -0.05701 D13 3.12239 0.00000 0.00048 -0.00058 -0.00011 3.12228 D14 -0.48890 -0.00092 0.00139 -0.00015 0.00124 -0.48767 D15 1.24581 -0.00039 -0.00107 -0.00074 -0.00181 1.24400 D16 0.25923 0.00045 -0.00088 -0.00132 -0.00221 0.25702 D17 2.93112 -0.00046 0.00003 -0.00089 -0.00086 2.93026 D18 -1.61734 0.00007 -0.00243 -0.00148 -0.00391 -1.62125 D19 2.27549 0.00059 0.00162 -0.00033 0.00129 2.27679 D20 -1.33580 -0.00033 0.00253 0.00010 0.00264 -1.33316 D21 0.39892 0.00020 0.00007 -0.00049 -0.00041 0.39851 D22 1.93312 0.00045 0.00180 -0.00033 0.00146 1.93458 D23 -1.67817 -0.00047 0.00271 0.00011 0.00280 -1.67537 D24 0.05655 0.00006 0.00024 -0.00048 -0.00025 0.05630 D25 -2.42791 0.00005 0.00030 0.00020 0.00050 -2.42741 D26 2.42789 -0.00005 -0.00031 -0.00021 -0.00052 2.42737 D27 -3.14131 0.00000 -0.00006 -0.00003 -0.00008 -3.14140 D28 -1.71450 0.00009 0.00065 0.00043 0.00108 -1.71342 D29 3.14129 -0.00001 0.00004 0.00002 0.00006 3.14135 D30 -2.42791 0.00004 0.00030 0.00020 0.00049 -2.42741 D31 3.14129 0.00001 0.00005 0.00002 0.00007 3.14136 D32 1.71390 -0.00009 -0.00057 -0.00038 -0.00095 1.71295 D33 2.42788 -0.00004 -0.00031 -0.00020 -0.00051 2.42737 D34 -2.47119 0.00004 0.00063 0.00062 0.00123 -2.46996 D35 -1.45747 0.00018 0.00102 0.00085 0.00186 -1.45562 D36 -1.99389 0.00001 0.00178 -0.00021 0.00157 -1.99232 D37 1.66542 -0.00003 -0.00030 0.00036 0.00006 1.66548 D38 2.67914 0.00011 0.00009 0.00060 0.00069 2.67983 D39 2.14272 -0.00007 0.00086 -0.00046 0.00040 2.14312 D40 2.08054 -0.00013 -0.00057 0.00018 -0.00040 2.08015 D41 3.09426 0.00001 -0.00018 0.00041 0.00023 3.09449 D42 2.55785 -0.00016 0.00059 -0.00064 -0.00006 2.55779 D43 2.53593 -0.00008 -0.00062 0.00016 -0.00045 2.53548 D44 -2.73354 0.00006 -0.00023 0.00040 0.00018 -2.73336 D45 3.01323 -0.00012 0.00054 -0.00066 -0.00011 3.01312 D46 -2.67919 -0.00011 -0.00006 -0.00059 -0.00065 -2.67984 D47 -1.66548 0.00004 0.00032 -0.00036 -0.00003 -1.66552 D48 -2.14188 0.00007 -0.00096 0.00041 -0.00055 -2.14243 D49 1.45725 -0.00018 -0.00099 -0.00084 -0.00182 1.45543 D50 2.47096 -0.00004 -0.00061 -0.00061 -0.00121 2.46975 D51 1.99456 -0.00001 -0.00189 0.00015 -0.00173 1.99283 D52 -3.09490 -0.00001 0.00028 -0.00037 -0.00008 -3.09498 D53 -2.08120 0.00013 0.00066 -0.00013 0.00053 -2.08066 D54 -2.55759 0.00016 -0.00061 0.00063 0.00002 -2.55758 D55 2.73288 -0.00006 0.00034 -0.00035 -0.00002 2.73286 D56 -2.53660 0.00009 0.00072 -0.00011 0.00060 -2.53600 D57 -3.01300 0.00012 -0.00056 0.00065 0.00008 -3.01292 D58 2.55787 -0.00016 0.00059 -0.00066 -0.00008 2.55779 D59 3.01325 -0.00013 0.00054 -0.00068 -0.00013 3.01312 D60 -1.99387 0.00000 0.00179 -0.00023 0.00155 -1.99233 D61 2.14275 -0.00006 0.00084 -0.00046 0.00038 2.14313 D62 2.08055 -0.00014 -0.00058 0.00018 -0.00040 2.08014 D63 2.53593 -0.00010 -0.00062 0.00016 -0.00046 2.53547 D64 -2.47120 0.00003 0.00062 0.00062 0.00122 -2.46997 D65 1.66543 -0.00003 -0.00032 0.00038 0.00005 1.66548 D66 3.09427 0.00001 -0.00019 0.00041 0.00022 3.09449 D67 -2.73353 0.00005 -0.00024 0.00039 0.00016 -2.73336 D68 -1.45747 0.00018 0.00101 0.00085 0.00184 -1.45562 D69 2.67915 0.00012 0.00006 0.00061 0.00067 2.67983 D70 -2.02045 -0.00014 -0.00071 0.00041 -0.00028 -2.02073 D71 -0.94392 0.00037 -0.00033 -0.00048 -0.00082 -0.94474 D72 -2.55762 0.00016 -0.00061 0.00065 0.00004 -2.55758 D73 -3.01302 0.00013 -0.00056 0.00067 0.00010 -3.01292 D74 -2.14191 0.00006 -0.00095 0.00041 -0.00053 -2.14243 D75 1.99454 0.00000 -0.00189 0.00018 -0.00171 1.99283 D76 -3.09492 -0.00002 0.00030 -0.00037 -0.00007 -3.09499 D77 2.73287 -0.00005 0.00035 -0.00035 0.00000 2.73286 D78 -2.67921 -0.00011 -0.00003 -0.00060 -0.00063 -2.67984 D79 1.45724 -0.00018 -0.00098 -0.00084 -0.00181 1.45543 D80 -2.08120 0.00014 0.00067 -0.00014 0.00054 -2.08066 D81 -2.53660 0.00010 0.00073 -0.00012 0.00061 -2.53600 D82 -1.66549 0.00004 0.00034 -0.00037 -0.00002 -1.66552 D83 2.47095 -0.00003 -0.00061 -0.00061 -0.00120 2.46975 D84 2.01996 0.00015 0.00079 -0.00036 0.00041 2.02037 D85 0.94412 -0.00038 0.00026 0.00044 0.00072 0.94484 D86 -0.39974 -0.00018 0.00001 0.00058 0.00059 -0.39915 D87 1.33470 0.00032 -0.00246 -0.00007 -0.00253 1.33217 D88 -2.27553 -0.00058 -0.00158 0.00037 -0.00120 -2.27674 D89 -0.05746 -0.00005 -0.00014 0.00058 0.00045 -0.05701 D90 1.67698 0.00046 -0.00261 -0.00007 -0.00267 1.67431 D91 -1.93326 -0.00044 -0.00173 0.00037 -0.00135 -1.93460 D92 1.61686 -0.00005 0.00249 0.00155 0.00404 1.62089 D93 -2.93189 0.00046 0.00002 0.00090 0.00092 -2.93097 D94 -0.25894 -0.00044 0.00090 0.00134 0.00225 -0.25669 D95 -1.24629 0.00040 0.00113 0.00081 0.00195 -1.24434 D96 0.48815 0.00091 -0.00134 0.00016 -0.00117 0.48698 D97 -3.12209 0.00001 -0.00046 0.00061 0.00015 -3.12193 D98 0.39892 0.00018 0.00010 -0.00052 -0.00041 0.39851 D99 2.27548 0.00059 0.00164 -0.00034 0.00130 2.27678 D100 -1.33579 -0.00033 0.00253 0.00010 0.00263 -1.33316 D101 0.05655 0.00005 0.00028 -0.00052 -0.00024 0.05630 D102 1.93310 0.00045 0.00182 -0.00034 0.00147 1.93457 D103 -1.67817 -0.00047 0.00270 0.00011 0.00280 -1.67536 D104 1.24582 -0.00040 -0.00104 -0.00077 -0.00182 1.24400 D105 3.12237 0.00000 0.00049 -0.00059 -0.00010 3.12227 D106 -0.48890 -0.00092 0.00138 -0.00015 0.00123 -0.48767 D107 -1.61733 0.00005 -0.00240 -0.00151 -0.00391 -1.62124 D108 0.25922 0.00045 -0.00086 -0.00133 -0.00220 0.25702 D109 2.93114 -0.00047 0.00002 -0.00088 -0.00086 2.93027 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006678 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-2.540093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048998 0.951987 0.199747 2 6 0 -2.256716 0.312707 -0.001206 3 1 0 -1.048508 2.025944 0.265531 4 1 0 -2.322362 -0.751113 0.121826 5 1 0 -3.178589 0.844081 0.146279 6 6 0 0.158378 0.311557 -0.001062 7 1 0 1.080599 0.842204 0.146912 8 1 0 0.223074 -0.752253 0.122633 9 6 0 -1.049309 -0.429037 -2.399944 10 6 0 -2.256393 0.211576 -2.199409 11 1 0 -1.049979 -1.502993 -2.465717 12 1 0 -2.320819 1.275467 -2.322463 13 1 0 -3.178800 -0.318784 -2.347208 14 6 0 0.158705 0.210064 -2.198716 15 1 0 1.080392 -0.321602 -2.346361 16 1 0 0.224614 1.273801 -2.322388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381175 0.000000 3 H 1.075970 2.113315 0.000000 4 H 2.127928 1.072921 3.058660 0.000000 5 H 2.132993 1.074226 2.438907 1.810627 0.000000 6 C 1.381388 2.415094 2.113473 2.701563 3.382402 7 H 2.133079 3.382303 2.438936 3.757583 4.259189 8 H 2.128039 2.701635 3.058712 2.545437 3.757680 9 C 2.943744 2.786029 3.623768 2.843189 3.554985 10 C 2.786030 2.200528 3.290418 2.513813 2.598608 11 H 3.623759 3.290409 4.462411 2.979876 4.106369 12 H 2.843188 2.513813 2.979884 3.175151 2.648878 13 H 3.554982 2.598605 4.106374 2.648873 2.751315 14 C 2.785969 3.267085 3.290486 3.530506 4.127773 15 H 3.555137 4.127758 4.106722 4.225537 5.070601 16 H 2.843733 3.531088 2.980584 4.069588 4.226200 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.072929 1.810589 0.000000 9 C 2.785969 3.555143 2.843735 0.000000 10 C 3.267085 4.127763 3.531091 1.381178 0.000000 11 H 3.290478 4.106719 2.980576 1.075968 2.113316 12 H 3.530503 4.225539 4.069588 2.127928 1.072920 13 H 4.127771 5.070603 4.226200 2.132996 1.074226 14 C 2.199996 2.598357 2.513734 1.381391 2.415099 15 H 2.598351 2.751519 2.648846 2.133082 3.382308 16 H 2.513734 2.648854 3.175378 2.128040 2.701637 11 12 13 14 15 11 H 0.000000 12 H 3.058660 0.000000 13 H 2.438909 1.810630 0.000000 14 C 2.113473 2.701563 3.382406 0.000000 15 H 2.438936 3.757584 4.259193 1.074231 0.000000 16 H 3.058711 2.545434 3.757681 1.072929 1.810592 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 -1.439662 0.000104 0.306230 2 6 0 -1.070592 1.207503 -0.253787 3 1 0 -1.798390 0.000195 1.320638 4 1 0 -0.896183 1.272541 -1.310437 5 1 0 -1.358598 2.129644 0.215969 6 6 0 -1.070382 -1.207591 -0.253537 7 1 0 -1.358632 -2.129544 0.216450 8 1 0 -0.896612 -1.272895 -1.310285 9 6 0 1.439664 0.000100 -0.306230 10 6 0 1.070597 1.207503 0.253788 11 1 0 1.798381 0.000188 -1.320641 12 1 0 0.896188 1.272537 1.310438 13 1 0 1.358600 2.129643 -0.215971 14 6 0 1.070379 -1.207596 0.253538 15 1 0 1.358618 -2.129550 -0.216454 16 1 0 0.896608 -1.272896 1.310286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5629963 3.6644820 2.3314428 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 227.7460906272 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) = -231.615170380 A.U. after 8 cycles Convg = 0.7964D-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 0.000000211 0.000004896 -0.000153637 2 6 -0.000047471 -0.000523586 -0.011147757 3 1 0.000001024 -0.000005820 0.000234253 4 1 -0.000031323 -0.000011987 -0.000007339 5 1 0.000026728 0.000101992 -0.000111608 6 6 0.000050396 -0.000534072 -0.011299053 7 1 -0.000025524 0.000098809 -0.000110776 8 1 0.000029287 -0.000013155 -0.000007235 9 6 0.000000293 -0.000001665 0.000155148 10 6 -0.000047079 0.000522137 0.011147851 11 1 0.000001016 0.000004583 -0.000234818 12 1 -0.000031944 0.000012292 0.000007043 13 1 0.000026412 -0.000101770 0.000111322 14 6 0.000043607 0.000532470 0.011299456 15 1 -0.000025490 -0.000098507 0.000110249 16 1 0.000029858 0.000013385 0.000006902 ------------------------------------------------------------------- Cartesian Forces: Max 0.011299456 RMS 0.003244458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002353187 RMS 0.000484031 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -6.86D-06 DEPred=-2.54D-06 R= 2.70D+00 SS= 1.41D+00 RLast= 2.44D-02 DXNew= 2.4000D+00 7.3327D-02 Trust test= 2.70D+00 RLast= 2.44D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00870 0.01330 0.01508 0.01824 0.01850 Eigenvalues --- 0.02492 0.02876 0.03339 0.03826 0.03953 Eigenvalues --- 0.03993 0.04258 0.04648 0.04792 0.05462 Eigenvalues --- 0.05469 0.05955 0.06080 0.06327 0.06583 Eigenvalues --- 0.06767 0.07199 0.09399 0.09736 0.09745 Eigenvalues --- 0.09889 0.25872 0.26046 0.26140 0.26325 Eigenvalues --- 0.27546 0.27976 0.29152 0.29437 0.32053 Eigenvalues --- 0.32372 0.33221 0.36536 0.36542 0.40077 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.13238890D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17587 -1.60008 0.69767 -0.29259 0.01913 Iteration 1 RMS(Cart)= 0.00081979 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61004 0.00065 0.00013 -0.00002 0.00010 2.61014 R2 2.03329 0.00001 -0.00007 0.00008 0.00002 2.03330 R3 2.61044 0.00066 0.00013 -0.00003 0.00010 2.61055 R4 5.56287 -0.00058 0.00148 0.00025 0.00172 5.56459 R5 5.26483 -0.00116 0.00099 0.00029 0.00128 5.26611 R6 5.37285 -0.00049 -0.00105 0.00108 0.00003 5.37287 R7 5.26472 -0.00117 0.00095 0.00027 0.00122 5.26594 R8 5.37388 -0.00050 -0.00117 0.00104 -0.00013 5.37374 R9 2.02753 0.00043 -0.00017 0.00006 -0.00012 2.02741 R10 2.02999 0.00058 -0.00019 0.00020 0.00001 2.03000 R11 5.26483 -0.00118 0.00099 0.00030 0.00128 5.26612 R12 4.15840 -0.00232 0.00000 0.00000 0.00000 4.15839 R13 4.75042 -0.00119 -0.00254 0.00014 -0.00240 4.74801 R14 4.91065 -0.00138 -0.00044 0.00003 -0.00040 4.91025 R15 5.37285 -0.00049 -0.00106 0.00109 0.00003 5.37288 R16 4.75042 -0.00122 -0.00255 0.00014 -0.00240 4.74801 R17 4.91066 -0.00140 -0.00044 0.00003 -0.00040 4.91026 R18 2.03000 0.00059 -0.00019 0.00020 0.00001 2.03001 R19 2.02754 0.00044 -0.00018 0.00006 -0.00012 2.02742 R20 5.26472 -0.00119 0.00095 0.00028 0.00123 5.26594 R21 4.15739 -0.00235 0.00000 0.00000 0.00000 4.15739 R22 4.91017 -0.00141 -0.00044 0.00003 -0.00040 4.90977 R23 4.75027 -0.00120 -0.00253 0.00016 -0.00237 4.74789 R24 4.91018 -0.00142 -0.00044 0.00003 -0.00040 4.90978 R25 5.37388 -0.00050 -0.00118 0.00105 -0.00013 5.37375 R26 4.75027 -0.00123 -0.00254 0.00016 -0.00238 4.74789 R27 2.61005 0.00067 0.00014 -0.00004 0.00010 2.61015 R28 2.03328 0.00001 -0.00008 0.00010 0.00002 2.03330 R29 2.61045 0.00067 0.00015 -0.00005 0.00010 2.61055 R30 2.02753 0.00044 -0.00017 0.00006 -0.00012 2.02741 R31 2.02999 0.00057 -0.00019 0.00020 0.00001 2.03000 R32 2.03000 0.00058 -0.00019 0.00020 0.00001 2.03001 R33 2.02754 0.00044 -0.00017 0.00006 -0.00012 2.02742 A1 2.06154 0.00006 0.00002 -0.00010 -0.00008 2.06146 A2 2.12766 -0.00023 0.00028 0.00030 0.00058 2.12824 A3 1.70171 -0.00009 -0.00022 0.00000 -0.00023 1.70148 A4 1.89121 -0.00008 -0.00013 0.00002 -0.00011 1.89110 A5 2.06149 0.00006 0.00001 -0.00010 -0.00008 2.06140 A6 2.12029 0.00021 0.00179 0.00052 0.00232 2.12261 A7 1.89453 0.00013 0.00179 0.00057 0.00236 1.89689 A8 1.51164 -0.00001 0.00181 0.00061 0.00242 1.51406 A9 1.89468 0.00013 0.00175 0.00055 0.00230 1.89698 A10 1.51183 -0.00001 0.00176 0.00059 0.00236 1.51418 A11 1.70156 -0.00010 -0.00024 -0.00001 -0.00025 1.70131 A12 1.89100 -0.00009 -0.00013 0.00003 -0.00010 1.89090 A13 0.75233 0.00025 -0.00003 -0.00004 -0.00007 0.75227 A14 0.75231 0.00025 -0.00003 -0.00003 -0.00006 0.75225 A15 0.89660 0.00040 -0.00005 0.00001 -0.00004 0.89656 A16 1.00085 0.00039 0.00018 0.00012 0.00029 1.00115 A17 1.00095 0.00039 0.00018 0.00011 0.00029 1.00124 A18 0.92815 0.00030 0.00045 0.00028 0.00073 0.92888 A19 2.08949 -0.00003 0.00010 0.00023 0.00033 2.08982 A20 2.09609 -0.00024 -0.00077 0.00004 -0.00073 2.09537 A21 2.15808 0.00046 0.00044 0.00019 0.00062 2.15871 A22 2.00668 -0.00011 0.00118 -0.00036 0.00082 2.00750 A23 2.07609 0.00058 -0.00116 0.00000 -0.00115 2.07494 A24 1.41098 0.00019 -0.00172 -0.00019 -0.00191 1.40907 A25 2.24186 0.00049 -0.00034 -0.00011 -0.00045 2.24141 A26 1.48614 0.00008 -0.00075 -0.00027 -0.00102 1.48512 A27 1.51040 0.00014 0.00052 0.00004 0.00057 1.51097 A28 0.82027 0.00040 0.00007 0.00002 0.00009 0.82037 A29 0.81177 0.00039 -0.00026 0.00000 -0.00026 0.81152 A30 0.72331 0.00038 0.00043 -0.00005 0.00038 0.72369 A31 2.09591 -0.00024 -0.00075 0.00004 -0.00071 2.09520 A32 2.08934 -0.00003 0.00009 0.00023 0.00033 2.08967 A33 2.15835 0.00047 0.00042 0.00018 0.00060 2.15895 A34 2.00659 -0.00011 0.00118 -0.00036 0.00082 2.00742 A35 2.24218 0.00049 -0.00033 -0.00011 -0.00044 2.24174 A36 1.51083 0.00014 0.00049 0.00003 0.00052 1.51135 A37 1.48619 0.00008 -0.00071 -0.00025 -0.00097 1.48522 A38 1.41118 0.00020 -0.00168 -0.00017 -0.00185 1.40933 A39 2.07649 0.00059 -0.00115 0.00001 -0.00113 2.07536 A40 0.81185 0.00039 -0.00025 0.00000 -0.00025 0.81160 A41 0.82034 0.00040 0.00007 0.00002 0.00010 0.82044 A42 0.72335 0.00038 0.00042 -0.00005 0.00038 0.72372 A43 0.75233 0.00026 -0.00004 -0.00003 -0.00007 0.75227 A44 0.75231 0.00026 -0.00003 -0.00003 -0.00006 0.75225 A45 2.12028 0.00021 0.00179 0.00053 0.00232 2.12260 A46 0.89660 0.00040 -0.00005 0.00002 -0.00004 0.89656 A47 1.00085 0.00040 0.00018 0.00012 0.00030 1.00115 A48 1.89452 0.00012 0.00179 0.00057 0.00236 1.89688 A49 1.70156 -0.00010 -0.00024 -0.00001 -0.00025 1.70131 A50 1.00095 0.00040 0.00017 0.00012 0.00029 1.00124 A51 0.92815 0.00033 0.00044 0.00028 0.00073 0.92888 A52 1.51163 -0.00001 0.00181 0.00061 0.00242 1.51405 A53 1.89100 -0.00007 -0.00013 0.00003 -0.00010 1.89090 A54 1.70170 -0.00009 -0.00023 0.00000 -0.00023 1.70148 A55 1.89467 0.00012 0.00176 0.00055 0.00231 1.89697 A56 1.89121 -0.00006 -0.00013 0.00002 -0.00011 1.89110 A57 1.51182 -0.00001 0.00177 0.00059 0.00236 1.51418 A58 2.06154 0.00005 0.00003 -0.00010 -0.00008 2.06146 A59 2.12766 -0.00020 0.00027 0.00030 0.00057 2.12823 A60 2.06149 0.00005 0.00002 -0.00010 -0.00008 2.06140 A61 0.82027 0.00041 0.00007 0.00002 0.00009 0.82037 A62 0.81177 0.00038 -0.00027 0.00001 -0.00026 0.81151 A63 2.24186 0.00049 -0.00035 -0.00010 -0.00045 2.24141 A64 0.72331 0.00037 0.00043 -0.00005 0.00038 0.72369 A65 2.07609 0.00060 -0.00115 0.00000 -0.00115 2.07494 A66 1.48614 0.00007 -0.00075 -0.00027 -0.00102 1.48512 A67 2.15808 0.00045 0.00043 0.00020 0.00063 2.15871 A68 1.41098 0.00022 -0.00173 -0.00019 -0.00191 1.40907 A69 1.51040 0.00015 0.00052 0.00004 0.00057 1.51097 A70 2.08948 -0.00009 0.00010 0.00023 0.00034 2.08982 A71 2.09609 -0.00023 -0.00075 0.00003 -0.00072 2.09537 A72 2.00669 -0.00007 0.00115 -0.00035 0.00081 2.00750 A73 0.81185 0.00039 -0.00026 0.00001 -0.00025 0.81160 A74 0.82034 0.00041 0.00007 0.00002 0.00010 0.82044 A75 2.24217 0.00049 -0.00033 -0.00010 -0.00044 2.24174 A76 0.72335 0.00038 0.00043 -0.00005 0.00038 0.72372 A77 2.15835 0.00046 0.00041 0.00019 0.00060 2.15895 A78 1.51083 0.00015 0.00049 0.00003 0.00052 1.51135 A79 1.41118 0.00022 -0.00168 -0.00016 -0.00185 1.40933 A80 1.48618 0.00008 -0.00070 -0.00026 -0.00096 1.48522 A81 2.07649 0.00061 -0.00114 0.00001 -0.00113 2.07536 A82 2.09591 -0.00023 -0.00073 0.00002 -0.00070 2.09521 A83 2.08934 -0.00009 0.00009 0.00023 0.00033 2.08967 A84 2.00660 -0.00007 0.00115 -0.00035 0.00081 2.00741 D1 -2.93095 0.00047 0.00095 0.00104 0.00199 -2.92897 D2 -0.25669 -0.00046 0.00250 0.00075 0.00325 -0.25344 D3 1.62091 -0.00009 0.00295 0.00100 0.00395 1.62485 D4 0.48698 0.00093 -0.00038 0.00065 0.00028 0.48726 D5 -3.12194 0.00000 0.00118 0.00035 0.00153 -3.12040 D6 -1.24434 0.00037 0.00163 0.00060 0.00223 -1.24211 D7 1.33218 0.00036 -0.00103 0.00042 -0.00061 1.33157 D8 -2.27674 -0.00057 0.00052 0.00013 0.00065 -2.27609 D9 -0.39915 -0.00020 0.00097 0.00038 0.00135 -0.39780 D10 1.67431 0.00051 -0.00110 0.00036 -0.00075 1.67356 D11 -1.93461 -0.00043 0.00045 0.00006 0.00051 -1.93410 D12 -0.05701 -0.00005 0.00090 0.00031 0.00121 -0.05580 D13 3.12228 0.00001 -0.00115 -0.00034 -0.00149 3.12079 D14 -0.48767 -0.00093 0.00042 -0.00064 -0.00022 -0.48788 D15 1.24400 -0.00037 -0.00154 -0.00057 -0.00211 1.24189 D16 0.25702 0.00047 -0.00247 -0.00074 -0.00321 0.25382 D17 2.93026 -0.00048 -0.00090 -0.00103 -0.00193 2.92833 D18 -1.62125 0.00009 -0.00286 -0.00096 -0.00382 -1.62508 D19 2.27679 0.00058 -0.00047 -0.00010 -0.00057 2.27622 D20 -1.33316 -0.00037 0.00110 -0.00040 0.00071 -1.33245 D21 0.39851 0.00020 -0.00086 -0.00032 -0.00118 0.39732 D22 1.93458 0.00043 -0.00037 -0.00003 -0.00040 1.93418 D23 -1.67537 -0.00052 0.00120 -0.00032 0.00088 -1.67449 D24 0.05630 0.00005 -0.00076 -0.00025 -0.00102 0.05529 D25 -2.42741 0.00004 0.00041 0.00028 0.00068 -2.42673 D26 2.42737 -0.00004 -0.00042 -0.00028 -0.00070 2.42667 D27 -3.14140 0.00000 -0.00005 -0.00002 -0.00007 -3.14147 D28 -1.71342 0.00007 0.00087 0.00057 0.00144 -1.71198 D29 3.14135 -0.00001 0.00004 0.00002 0.00006 3.14141 D30 -2.42741 0.00003 0.00041 0.00028 0.00068 -2.42673 D31 3.14136 0.00001 0.00004 0.00002 0.00006 3.14142 D32 1.71295 -0.00007 -0.00079 -0.00053 -0.00132 1.71163 D33 2.42737 -0.00003 -0.00042 -0.00028 -0.00069 2.42667 D34 -2.46996 0.00004 0.00097 0.00066 0.00163 -2.46833 D35 -1.45562 0.00017 0.00170 0.00057 0.00227 -1.45335 D36 -1.99232 0.00001 -0.00038 0.00008 -0.00030 -1.99262 D37 1.66548 -0.00003 0.00040 0.00056 0.00096 1.66645 D38 2.67983 0.00011 0.00113 0.00047 0.00160 2.68143 D39 2.14312 -0.00006 -0.00095 -0.00002 -0.00097 2.14216 D40 2.08015 -0.00012 0.00006 0.00037 0.00043 2.08058 D41 3.09449 0.00002 0.00079 0.00028 0.00107 3.09556 D42 2.55779 -0.00015 -0.00129 -0.00021 -0.00150 2.55629 D43 2.53548 -0.00007 -0.00005 0.00026 0.00021 2.53569 D44 -2.73336 0.00007 0.00068 0.00017 0.00085 -2.73252 D45 3.01312 -0.00010 -0.00140 -0.00033 -0.00172 3.01140 D46 -2.67984 -0.00010 -0.00110 -0.00046 -0.00157 -2.68140 D47 -1.66552 0.00003 -0.00038 -0.00056 -0.00094 -1.66645 D48 -2.14243 0.00006 0.00084 -0.00002 0.00082 -2.14161 D49 1.45543 -0.00017 -0.00168 -0.00056 -0.00224 1.45319 D50 2.46975 -0.00004 -0.00096 -0.00065 -0.00161 2.46814 D51 1.99283 -0.00001 0.00026 -0.00011 0.00015 1.99298 D52 -3.09498 -0.00002 -0.00069 -0.00024 -0.00093 -3.09591 D53 -2.08066 0.00012 0.00003 -0.00033 -0.00030 -2.08096 D54 -2.55758 0.00015 0.00125 0.00021 0.00146 -2.55612 D55 2.73286 -0.00007 -0.00058 -0.00012 -0.00070 2.73217 D56 -2.53600 0.00007 0.00015 -0.00021 -0.00007 -2.53607 D57 -3.01292 0.00010 0.00137 0.00032 0.00169 -3.01123 D58 2.55779 -0.00015 -0.00132 -0.00020 -0.00151 2.55628 D59 3.01312 -0.00010 -0.00143 -0.00031 -0.00173 3.01139 D60 -1.99233 0.00000 -0.00040 0.00009 -0.00031 -1.99263 D61 2.14313 -0.00005 -0.00098 0.00000 -0.00098 2.14215 D62 2.08014 -0.00012 0.00006 0.00037 0.00043 2.08057 D63 2.53547 -0.00008 -0.00005 0.00026 0.00021 2.53568 D64 -2.46997 0.00003 0.00097 0.00066 0.00163 -2.46834 D65 1.66548 -0.00003 0.00040 0.00056 0.00096 1.66644 D66 3.09449 0.00002 0.00077 0.00029 0.00106 3.09556 D67 -2.73336 0.00006 0.00067 0.00017 0.00084 -2.73252 D68 -1.45562 0.00017 0.00169 0.00058 0.00227 -1.45335 D69 2.67983 0.00012 0.00111 0.00048 0.00160 2.68142 D70 -2.02073 -0.00012 0.00026 0.00060 0.00086 -2.01987 D71 -0.94474 0.00036 -0.00071 -0.00047 -0.00118 -0.94592 D72 -2.55758 0.00015 0.00128 0.00019 0.00147 -2.55611 D73 -3.01292 0.00011 0.00140 0.00031 0.00170 -3.01122 D74 -2.14243 0.00005 0.00087 -0.00004 0.00083 -2.14160 D75 1.99283 0.00000 0.00029 -0.00013 0.00016 1.99299 D76 -3.09499 -0.00002 -0.00068 -0.00025 -0.00092 -3.09591 D77 2.73286 -0.00006 -0.00056 -0.00013 -0.00069 2.73217 D78 -2.67984 -0.00011 -0.00109 -0.00047 -0.00156 -2.68140 D79 1.45543 -0.00017 -0.00166 -0.00057 -0.00223 1.45320 D80 -2.08066 0.00012 0.00003 -0.00033 -0.00030 -2.08096 D81 -2.53600 0.00008 0.00015 -0.00021 -0.00007 -2.53606 D82 -1.66552 0.00003 -0.00038 -0.00056 -0.00093 -1.66645 D83 2.46975 -0.00003 -0.00096 -0.00065 -0.00161 2.46815 D84 2.02037 0.00012 -0.00018 -0.00056 -0.00074 2.01963 D85 0.94484 -0.00037 0.00064 0.00044 0.00108 0.94591 D86 -0.39915 -0.00018 0.00098 0.00037 0.00135 -0.39780 D87 1.33217 0.00036 -0.00103 0.00042 -0.00061 1.33157 D88 -2.27674 -0.00057 0.00052 0.00012 0.00065 -2.27609 D89 -0.05701 -0.00004 0.00091 0.00030 0.00121 -0.05580 D90 1.67431 0.00051 -0.00110 0.00036 -0.00075 1.67356 D91 -1.93460 -0.00043 0.00045 0.00006 0.00051 -1.93410 D92 1.62089 -0.00007 0.00296 0.00099 0.00395 1.62484 D93 -2.93097 0.00047 0.00095 0.00105 0.00199 -2.92898 D94 -0.25669 -0.00046 0.00250 0.00075 0.00324 -0.25345 D95 -1.24434 0.00038 0.00163 0.00060 0.00223 -1.24211 D96 0.48698 0.00093 -0.00038 0.00066 0.00028 0.48726 D97 -3.12193 0.00000 0.00117 0.00036 0.00153 -3.12040 D98 0.39851 0.00018 -0.00087 -0.00032 -0.00119 0.39732 D99 2.27678 0.00057 -0.00046 -0.00010 -0.00056 2.27622 D100 -1.33316 -0.00037 0.00110 -0.00040 0.00071 -1.33245 D101 0.05630 0.00004 -0.00077 -0.00024 -0.00102 0.05529 D102 1.93457 0.00043 -0.00037 -0.00002 -0.00039 1.93418 D103 -1.67536 -0.00051 0.00120 -0.00033 0.00087 -1.67449 D104 1.24400 -0.00038 -0.00155 -0.00056 -0.00211 1.24189 D105 3.12227 0.00001 -0.00114 -0.00035 -0.00149 3.12078 D106 -0.48767 -0.00093 0.00042 -0.00065 -0.00022 -0.48789 D107 -1.62124 0.00007 -0.00287 -0.00095 -0.00383 -1.62507 D108 0.25702 0.00047 -0.00247 -0.00073 -0.00320 0.25382 D109 2.93027 -0.00048 -0.00090 -0.00103 -0.00194 2.92834 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005839 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-1.434363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048984 0.952056 0.200227 2 6 0 -2.256959 0.313306 -0.001234 3 1 0 -1.048459 2.025858 0.268619 4 1 0 -2.323321 -0.750502 0.120959 5 1 0 -3.178249 0.845868 0.145656 6 6 0 0.158616 0.312088 -0.001086 7 1 0 1.080291 0.843845 0.146327 8 1 0 0.223946 -0.751722 0.121719 9 6 0 -1.049294 -0.429109 -2.400423 10 6 0 -2.256633 0.210976 -2.199380 11 1 0 -1.049929 -1.502911 -2.468807 12 1 0 -2.321778 1.274856 -2.321596 13 1 0 -3.178462 -0.320564 -2.346586 14 6 0 0.158939 0.209531 -2.198690 15 1 0 1.080084 -0.323236 -2.345778 16 1 0 0.225483 1.273269 -2.321474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381229 0.000000 3 H 1.075978 2.113322 0.000000 4 H 2.128127 1.072857 3.058635 0.000000 5 H 2.132609 1.074231 2.437929 1.811051 0.000000 6 C 1.381442 2.415575 2.113476 2.702591 3.382472 7 H 2.132704 3.382379 2.437968 3.758612 4.258540 8 H 2.128233 2.702646 3.058684 2.547268 3.758696 9 C 2.944656 2.786709 3.626383 2.843204 3.555353 10 C 2.786707 2.200527 3.293099 2.512540 2.598395 11 H 3.626377 3.293096 4.466062 2.982370 4.108761 12 H 2.843202 2.512541 2.982375 3.173035 2.646679 13 H 3.555348 2.598391 4.108760 2.646675 2.751696 14 C 2.786615 3.267437 3.293094 3.530446 4.127675 15 H 3.555481 4.127703 4.109016 4.224987 5.070251 16 H 2.843663 3.530944 2.982935 4.069094 4.225493 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.072865 1.811012 0.000000 9 C 2.786618 3.555486 2.843664 0.000000 10 C 3.267438 4.127703 3.530944 1.381229 0.000000 11 H 3.293091 4.109018 2.982930 1.075977 2.113322 12 H 3.530445 4.224984 4.069093 2.128127 1.072857 13 H 4.127676 5.070251 4.225495 2.132613 1.074231 14 C 2.199996 2.598143 2.512475 1.381443 2.415573 15 H 2.598138 2.751848 2.646718 2.132708 3.382380 16 H 2.512477 2.646724 3.173292 2.128233 2.702641 11 12 13 14 15 11 H 0.000000 12 H 3.058637 0.000000 13 H 2.437936 1.811049 0.000000 14 C 2.113476 2.702588 3.382473 0.000000 15 H 2.437976 3.758609 4.258547 1.074236 0.000000 16 H 3.058685 2.547261 3.758693 1.072866 1.811011 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 -1.440331 0.000090 0.305276 2 6 0 -1.070576 1.207748 -0.253863 3 1 0 -1.802148 0.000145 1.318596 4 1 0 -0.894712 1.273502 -1.310163 5 1 0 -1.358627 2.129305 0.217021 6 6 0 -1.070347 -1.207828 -0.253679 7 1 0 -1.358652 -2.129236 0.217351 8 1 0 -0.895069 -1.273766 -1.310074 9 6 0 1.440333 0.000089 -0.305278 10 6 0 1.070577 1.207746 0.253863 11 1 0 1.802143 0.000144 -1.318600 12 1 0 0.894713 1.273498 1.310164 13 1 0 1.358623 2.129307 -0.217016 14 6 0 1.070346 -1.207827 0.253679 15 1 0 1.358645 -2.129240 -0.217346 16 1 0 0.895070 -1.273763 1.310076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5626629 3.6634951 2.3304528 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 227.7284092791 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) = -231.615173370 A.U. after 8 cycles Convg = 0.4642D-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 0.000001267 -0.000056283 -0.000109173 2 6 0.000069555 -0.000487260 -0.011198269 3 1 0.000000590 -0.000002370 0.000107440 4 1 -0.000062890 -0.000023526 0.000050506 5 1 -0.000010977 0.000005537 -0.000053583 6 6 -0.000067754 -0.000497603 -0.011350277 7 1 0.000011930 0.000003676 -0.000052986 8 1 0.000061584 -0.000024599 0.000051348 9 6 0.000001293 0.000056772 0.000110142 10 6 0.000065166 0.000487935 0.011198225 11 1 0.000000651 0.000002146 -0.000107817 12 1 -0.000062500 0.000023142 -0.000050523 13 1 -0.000010449 -0.000005958 0.000053377 14 6 -0.000070218 0.000498371 0.011349974 15 1 0.000011381 -0.000004089 0.000052810 16 1 0.000061370 0.000024111 -0.000051195 ------------------------------------------------------------------- Cartesian Forces: Max 0.011350277 RMS 0.003258118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002351932 RMS 0.000483550 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -2.99D-06 DEPred=-1.43D-06 R= 2.08D+00 SS= 1.41D+00 RLast= 1.93D-02 DXNew= 2.4000D+00 5.7872D-02 Trust test= 2.08D+00 RLast= 1.93D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00805 0.00911 0.01361 0.01823 0.01850 Eigenvalues --- 0.02493 0.02778 0.03337 0.03823 0.03952 Eigenvalues --- 0.03991 0.04256 0.04650 0.04789 0.05464 Eigenvalues --- 0.05470 0.05754 0.06081 0.06336 0.06582 Eigenvalues --- 0.07161 0.07196 0.09397 0.09727 0.09734 Eigenvalues --- 0.09866 0.25881 0.26057 0.26118 0.26335 Eigenvalues --- 0.27548 0.27981 0.29150 0.29398 0.32046 Eigenvalues --- 0.32375 0.33217 0.36536 0.36542 0.39422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.80313417D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.41324 -2.56820 1.40748 -0.35662 0.10408 Iteration 1 RMS(Cart)= 0.00052688 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61014 0.00062 -0.00019 0.00010 -0.00009 2.61006 R2 2.03330 0.00000 0.00009 -0.00006 0.00003 2.03333 R3 2.61055 0.00063 -0.00020 0.00011 -0.00009 2.61046 R4 5.56459 -0.00062 -0.00017 0.00002 -0.00015 5.56445 R5 5.26611 -0.00118 0.00023 0.00005 0.00027 5.26639 R6 5.37287 -0.00049 0.00164 0.00021 0.00185 5.37472 R7 5.26594 -0.00120 0.00019 0.00004 0.00023 5.26617 R8 5.37374 -0.00049 0.00155 0.00019 0.00174 5.37549 R9 2.02741 0.00043 0.00005 0.00002 0.00007 2.02748 R10 2.03000 0.00058 0.00014 -0.00013 0.00002 2.03002 R11 5.26612 -0.00121 0.00023 0.00004 0.00027 5.26639 R12 4.15839 -0.00232 0.00000 0.00000 0.00000 4.15840 R13 4.74801 -0.00116 0.00018 0.00008 0.00026 4.74828 R14 4.91025 -0.00137 -0.00078 -0.00007 -0.00085 4.90939 R15 5.37288 -0.00049 0.00165 0.00020 0.00185 5.37472 R16 4.74801 -0.00119 0.00018 0.00008 0.00026 4.74828 R17 4.91026 -0.00139 -0.00078 -0.00008 -0.00086 4.90940 R18 2.03001 0.00059 0.00014 -0.00012 0.00002 2.03003 R19 2.02742 0.00044 0.00005 0.00002 0.00007 2.02749 R20 5.26594 -0.00122 0.00019 0.00003 0.00022 5.26617 R21 4.15739 -0.00235 0.00000 0.00000 0.00000 4.15739 R22 4.90977 -0.00139 -0.00079 -0.00007 -0.00086 4.90891 R23 4.74789 -0.00118 0.00020 0.00009 0.00029 4.74819 R24 4.90978 -0.00141 -0.00079 -0.00008 -0.00087 4.90891 R25 5.37375 -0.00049 0.00156 0.00018 0.00174 5.37548 R26 4.74789 -0.00121 0.00020 0.00009 0.00030 4.74819 R27 2.61015 0.00064 -0.00021 0.00012 -0.00009 2.61006 R28 2.03330 0.00000 0.00010 -0.00007 0.00003 2.03333 R29 2.61055 0.00065 -0.00022 0.00013 -0.00009 2.61046 R30 2.02741 0.00044 0.00005 0.00002 0.00007 2.02748 R31 2.03000 0.00057 0.00014 -0.00013 0.00002 2.03002 R32 2.03001 0.00057 0.00014 -0.00013 0.00002 2.03003 R33 2.02742 0.00044 0.00005 0.00002 0.00007 2.02749 A1 2.06146 0.00006 -0.00022 0.00002 -0.00019 2.06127 A2 2.12824 -0.00023 0.00064 -0.00001 0.00063 2.12887 A3 1.70148 -0.00009 0.00012 0.00002 0.00015 1.70163 A4 1.89110 -0.00007 0.00019 0.00005 0.00024 1.89134 A5 2.06140 0.00006 -0.00021 0.00002 -0.00019 2.06121 A6 2.12261 0.00019 0.00091 0.00015 0.00106 2.12366 A7 1.89689 0.00011 0.00096 0.00012 0.00109 1.89797 A8 1.51406 -0.00003 0.00103 0.00013 0.00116 1.51522 A9 1.89698 0.00011 0.00094 0.00011 0.00105 1.89803 A10 1.51418 -0.00003 0.00100 0.00012 0.00112 1.51531 A11 1.70131 -0.00010 0.00011 0.00002 0.00013 1.70144 A12 1.89090 -0.00008 0.00019 0.00005 0.00024 1.89115 A13 0.75227 0.00025 -0.00002 0.00004 0.00002 0.75228 A14 0.75225 0.00025 -0.00001 0.00004 0.00002 0.75227 A15 0.89656 0.00040 0.00006 0.00004 0.00009 0.89665 A16 1.00115 0.00039 0.00026 0.00006 0.00032 1.00147 A17 1.00124 0.00039 0.00026 0.00006 0.00032 1.00155 A18 0.92888 0.00030 0.00057 0.00010 0.00067 0.92955 A19 2.08982 -0.00002 0.00046 0.00011 0.00057 2.09039 A20 2.09537 -0.00023 -0.00030 0.00003 -0.00028 2.09509 A21 2.15871 0.00045 0.00029 -0.00003 0.00026 2.15897 A22 2.00750 -0.00014 -0.00004 -0.00015 -0.00019 2.00731 A23 2.07494 0.00059 -0.00003 0.00002 -0.00001 2.07493 A24 1.40907 0.00021 -0.00061 0.00002 -0.00059 1.40848 A25 2.24141 0.00049 -0.00062 0.00002 -0.00060 2.24081 A26 1.48512 0.00009 -0.00110 -0.00003 -0.00113 1.48399 A27 1.51097 0.00014 0.00004 -0.00001 0.00003 1.51100 A28 0.82037 0.00039 0.00005 0.00005 0.00009 0.82046 A29 0.81152 0.00039 -0.00006 0.00001 -0.00005 0.81147 A30 0.72369 0.00036 0.00009 -0.00006 0.00003 0.72372 A31 2.09520 -0.00023 -0.00030 0.00003 -0.00027 2.09493 A32 2.08967 -0.00002 0.00046 0.00011 0.00057 2.09024 A33 2.15895 0.00046 0.00027 -0.00003 0.00024 2.15919 A34 2.00742 -0.00014 -0.00004 -0.00015 -0.00019 2.00723 A35 2.24174 0.00049 -0.00062 0.00002 -0.00060 2.24114 A36 1.51135 0.00014 0.00001 -0.00002 -0.00001 1.51134 A37 1.48522 0.00009 -0.00108 -0.00002 -0.00110 1.48412 A38 1.40933 0.00021 -0.00057 0.00003 -0.00054 1.40879 A39 2.07536 0.00060 -0.00002 0.00003 0.00001 2.07537 A40 0.81160 0.00039 -0.00006 0.00001 -0.00005 0.81156 A41 0.82044 0.00040 0.00005 0.00005 0.00009 0.82053 A42 0.72372 0.00037 0.00009 -0.00006 0.00003 0.72375 A43 0.75227 0.00026 -0.00001 0.00003 0.00002 0.75228 A44 0.75225 0.00026 -0.00001 0.00003 0.00002 0.75227 A45 2.12260 0.00019 0.00091 0.00015 0.00106 2.12366 A46 0.89656 0.00039 0.00006 0.00003 0.00009 0.89665 A47 1.00115 0.00040 0.00026 0.00006 0.00032 1.00147 A48 1.89688 0.00010 0.00096 0.00012 0.00109 1.89797 A49 1.70131 -0.00009 0.00011 0.00002 0.00013 1.70144 A50 1.00124 0.00040 0.00026 0.00006 0.00032 1.00155 A51 0.92888 0.00033 0.00057 0.00010 0.00067 0.92955 A52 1.51405 -0.00003 0.00103 0.00013 0.00117 1.51522 A53 1.89090 -0.00006 0.00019 0.00005 0.00024 1.89115 A54 1.70148 -0.00008 0.00013 0.00002 0.00015 1.70163 A55 1.89697 0.00010 0.00094 0.00011 0.00105 1.89803 A56 1.89110 -0.00005 0.00019 0.00005 0.00024 1.89134 A57 1.51418 -0.00003 0.00100 0.00012 0.00112 1.51530 A58 2.06146 0.00004 -0.00022 0.00003 -0.00019 2.06127 A59 2.12823 -0.00020 0.00065 -0.00001 0.00064 2.12887 A60 2.06140 0.00004 -0.00022 0.00002 -0.00019 2.06121 A61 0.82037 0.00040 0.00005 0.00004 0.00009 0.82046 A62 0.81151 0.00038 -0.00006 0.00000 -0.00005 0.81146 A63 2.24141 0.00049 -0.00062 0.00002 -0.00060 2.24081 A64 0.72369 0.00036 0.00009 -0.00006 0.00003 0.72372 A65 2.07494 0.00061 -0.00004 0.00002 -0.00001 2.07493 A66 1.48512 0.00008 -0.00110 -0.00003 -0.00113 1.48398 A67 2.15871 0.00044 0.00029 -0.00004 0.00026 2.15896 A68 1.40907 0.00023 -0.00061 0.00002 -0.00059 1.40848 A69 1.51097 0.00015 0.00004 -0.00001 0.00003 1.51100 A70 2.08982 -0.00007 0.00046 0.00011 0.00057 2.09039 A71 2.09537 -0.00021 -0.00031 0.00003 -0.00028 2.09509 A72 2.00750 -0.00010 -0.00003 -0.00016 -0.00018 2.00731 A73 0.81160 0.00039 -0.00005 0.00001 -0.00004 0.81156 A74 0.82044 0.00041 0.00005 0.00004 0.00009 0.82053 A75 2.24174 0.00050 -0.00062 0.00002 -0.00060 2.24114 A76 0.72372 0.00036 0.00008 -0.00006 0.00003 0.72375 A77 2.15895 0.00045 0.00028 -0.00004 0.00024 2.15919 A78 1.51135 0.00015 0.00001 -0.00002 -0.00001 1.51134 A79 1.40933 0.00024 -0.00057 0.00003 -0.00054 1.40879 A80 1.48522 0.00008 -0.00108 -0.00002 -0.00110 1.48412 A81 2.07536 0.00061 -0.00002 0.00003 0.00001 2.07537 A82 2.09521 -0.00022 -0.00031 0.00003 -0.00028 2.09493 A83 2.08967 -0.00008 0.00045 0.00011 0.00057 2.09024 A84 2.00741 -0.00010 -0.00003 -0.00016 -0.00018 2.00723 D1 -2.92897 0.00047 0.00179 0.00022 0.00201 -2.92696 D2 -0.25344 -0.00049 0.00207 0.00015 0.00221 -0.25123 D3 1.62485 -0.00011 0.00208 0.00013 0.00221 1.62706 D4 0.48726 0.00093 0.00092 0.00005 0.00096 0.48822 D5 -3.12040 -0.00002 0.00120 -0.00003 0.00116 -3.11924 D6 -1.24211 0.00035 0.00122 -0.00005 0.00117 -1.24094 D7 1.33157 0.00038 0.00066 0.00006 0.00072 1.33229 D8 -2.27609 -0.00058 0.00094 -0.00002 0.00093 -2.27517 D9 -0.39780 -0.00021 0.00096 -0.00003 0.00093 -0.39687 D10 1.67356 0.00052 0.00056 0.00004 0.00060 1.67416 D11 -1.93410 -0.00043 0.00084 -0.00004 0.00080 -1.93329 D12 -0.05580 -0.00006 0.00086 -0.00005 0.00080 -0.05500 D13 3.12079 0.00003 -0.00118 0.00003 -0.00114 3.11965 D14 -0.48788 -0.00094 -0.00089 -0.00004 -0.00093 -0.48881 D15 1.24189 -0.00035 -0.00114 0.00007 -0.00107 1.24082 D16 0.25382 0.00050 -0.00205 -0.00014 -0.00218 0.25163 D17 2.92833 -0.00047 -0.00176 -0.00021 -0.00197 2.92636 D18 -1.62508 0.00012 -0.00201 -0.00011 -0.00212 -1.62720 D19 2.27622 0.00059 -0.00090 0.00003 -0.00087 2.27535 D20 -1.33245 -0.00039 -0.00061 -0.00004 -0.00066 -1.33311 D21 0.39732 0.00021 -0.00087 0.00006 -0.00080 0.39652 D22 1.93418 0.00044 -0.00078 0.00005 -0.00072 1.93346 D23 -1.67449 -0.00053 -0.00049 -0.00002 -0.00051 -1.67500 D24 0.05529 0.00006 -0.00075 0.00009 -0.00066 0.05463 D25 -2.42673 0.00004 0.00051 0.00005 0.00056 -2.42617 D26 2.42667 -0.00004 -0.00051 -0.00006 -0.00056 2.42611 D27 -3.14147 0.00000 -0.00004 -0.00001 -0.00005 -3.14152 D28 -1.71198 0.00007 0.00105 0.00012 0.00117 -1.71081 D29 3.14141 -0.00001 0.00004 0.00001 0.00005 3.14146 D30 -2.42673 0.00003 0.00051 0.00005 0.00056 -2.42617 D31 3.14142 0.00001 0.00004 0.00001 0.00005 3.14146 D32 1.71163 -0.00007 -0.00098 -0.00010 -0.00108 1.71055 D33 2.42667 -0.00003 -0.00051 -0.00006 -0.00057 2.42611 D34 -2.46833 0.00003 0.00120 0.00013 0.00133 -2.46700 D35 -1.45335 0.00015 0.00133 0.00002 0.00135 -1.45199 D36 -1.99262 0.00001 -0.00059 0.00010 -0.00049 -1.99311 D37 1.66645 -0.00002 0.00102 0.00005 0.00107 1.66752 D38 2.68143 0.00009 0.00115 -0.00006 0.00109 2.68252 D39 2.14216 -0.00004 -0.00077 0.00002 -0.00075 2.14140 D40 2.08058 -0.00011 0.00070 0.00007 0.00077 2.08135 D41 3.09556 0.00001 0.00083 -0.00004 0.00079 3.09635 D42 2.55629 -0.00013 -0.00109 0.00004 -0.00105 2.55523 D43 2.53569 -0.00006 0.00050 0.00004 0.00053 2.53622 D44 -2.73252 0.00006 0.00062 -0.00007 0.00055 -2.73197 D45 3.01140 -0.00008 -0.00130 0.00001 -0.00130 3.01010 D46 -2.68140 -0.00009 -0.00113 0.00006 -0.00107 -2.68247 D47 -1.66645 0.00003 -0.00101 -0.00005 -0.00106 -1.66751 D48 -2.14161 0.00004 0.00069 -0.00004 0.00065 -2.14096 D49 1.45319 -0.00015 -0.00131 -0.00002 -0.00132 1.45187 D50 2.46814 -0.00003 -0.00118 -0.00013 -0.00131 2.46683 D51 1.99298 -0.00001 0.00052 -0.00013 0.00039 1.99337 D52 -3.09591 -0.00001 -0.00075 0.00006 -0.00069 -3.09660 D53 -2.08096 0.00011 -0.00063 -0.00005 -0.00067 -2.08163 D54 -2.55612 0.00013 0.00107 -0.00004 0.00103 -2.55509 D55 2.73217 -0.00006 -0.00054 0.00010 -0.00044 2.73173 D56 -2.53607 0.00006 -0.00041 -0.00001 -0.00043 -2.53649 D57 -3.01123 0.00008 0.00129 -0.00001 0.00128 -3.00995 D58 2.55628 -0.00013 -0.00108 0.00003 -0.00105 2.55523 D59 3.01139 -0.00008 -0.00129 0.00000 -0.00129 3.01010 D60 -1.99263 0.00001 -0.00058 0.00010 -0.00048 -1.99312 D61 2.14215 -0.00003 -0.00076 0.00001 -0.00075 2.14140 D62 2.08057 -0.00012 0.00070 0.00007 0.00077 2.08135 D63 2.53568 -0.00007 0.00049 0.00004 0.00053 2.53622 D64 -2.46834 0.00002 0.00121 0.00013 0.00134 -2.46700 D65 1.66644 -0.00002 0.00103 0.00005 0.00108 1.66752 D66 3.09556 0.00001 0.00084 -0.00004 0.00079 3.09635 D67 -2.73252 0.00005 0.00063 -0.00008 0.00055 -2.73197 D68 -1.45335 0.00015 0.00134 0.00002 0.00136 -1.45200 D69 2.68142 0.00010 0.00116 -0.00007 0.00109 2.68252 D70 -2.01987 -0.00011 0.00117 0.00011 0.00127 -2.01859 D71 -0.94592 0.00035 -0.00094 -0.00007 -0.00101 -0.94694 D72 -2.55611 0.00013 0.00107 -0.00004 0.00102 -2.55509 D73 -3.01122 0.00009 0.00128 -0.00001 0.00127 -3.00995 D74 -2.14160 0.00004 0.00068 -0.00004 0.00064 -2.14096 D75 1.99299 -0.00001 0.00051 -0.00012 0.00038 1.99338 D76 -3.09591 -0.00001 -0.00076 0.00007 -0.00069 -3.09660 D77 2.73217 -0.00006 -0.00054 0.00010 -0.00044 2.73173 D78 -2.68140 -0.00010 -0.00114 0.00007 -0.00107 -2.68247 D79 1.45320 -0.00015 -0.00132 -0.00001 -0.00133 1.45187 D80 -2.08096 0.00012 -0.00063 -0.00005 -0.00068 -2.08163 D81 -2.53606 0.00007 -0.00041 -0.00002 -0.00043 -2.53649 D82 -1.66645 0.00003 -0.00101 -0.00005 -0.00106 -1.66751 D83 2.46815 -0.00002 -0.00119 -0.00013 -0.00132 2.46683 D84 2.01963 0.00011 -0.00110 -0.00009 -0.00119 2.01844 D85 0.94591 -0.00036 0.00088 0.00005 0.00094 0.94685 D86 -0.39780 -0.00019 0.00096 -0.00003 0.00093 -0.39687 D87 1.33157 0.00038 0.00067 0.00006 0.00072 1.33229 D88 -2.27609 -0.00058 0.00094 -0.00001 0.00093 -2.27516 D89 -0.05580 -0.00005 0.00086 -0.00005 0.00081 -0.05500 D90 1.67356 0.00052 0.00056 0.00003 0.00060 1.67416 D91 -1.93410 -0.00043 0.00084 -0.00003 0.00080 -1.93329 D92 1.62484 -0.00010 0.00209 0.00013 0.00222 1.62706 D93 -2.92898 0.00047 0.00179 0.00022 0.00201 -2.92697 D94 -0.25345 -0.00049 0.00207 0.00015 0.00221 -0.25123 D95 -1.24211 0.00037 0.00121 -0.00005 0.00116 -1.24094 D96 0.48726 0.00093 0.00092 0.00004 0.00096 0.48822 D97 -3.12040 -0.00002 0.00120 -0.00003 0.00116 -3.11924 D98 0.39732 0.00018 -0.00087 0.00006 -0.00080 0.39652 D99 2.27622 0.00058 -0.00090 0.00003 -0.00087 2.27535 D100 -1.33245 -0.00039 -0.00061 -0.00004 -0.00065 -1.33311 D101 0.05529 0.00005 -0.00075 0.00009 -0.00066 0.05463 D102 1.93418 0.00044 -0.00078 0.00005 -0.00072 1.93346 D103 -1.67449 -0.00053 -0.00049 -0.00002 -0.00051 -1.67500 D104 1.24189 -0.00036 -0.00114 0.00007 -0.00107 1.24082 D105 3.12078 0.00003 -0.00117 0.00004 -0.00114 3.11965 D106 -0.48789 -0.00094 -0.00089 -0.00003 -0.00092 -0.48881 D107 -1.62507 0.00010 -0.00201 -0.00011 -0.00212 -1.62719 D108 0.25382 0.00050 -0.00204 -0.00014 -0.00219 0.25163 D109 2.92834 -0.00047 -0.00176 -0.00021 -0.00197 2.92637 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003000 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-1.983423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048972 0.951682 0.200384 2 6 0 -2.257134 0.313434 -0.001239 3 1 0 -1.048424 2.025407 0.270206 4 1 0 -2.324631 -0.750310 0.121215 5 1 0 -3.178078 0.846787 0.145010 6 6 0 0.158784 0.312164 -0.001089 7 1 0 1.080143 0.844660 0.145706 8 1 0 0.225193 -0.751591 0.121948 9 6 0 -1.049281 -0.428732 -2.400577 10 6 0 -2.256809 0.210848 -2.199374 11 1 0 -1.049893 -1.502457 -2.470394 12 1 0 -2.323088 1.274666 -2.321851 13 1 0 -3.178291 -0.321487 -2.345941 14 6 0 0.159109 0.209455 -2.198686 15 1 0 1.079932 -0.324054 -2.345160 16 1 0 0.226731 1.273136 -2.321701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381183 0.000000 3 H 1.075993 2.113176 0.000000 4 H 2.128462 1.072895 3.058677 0.000000 5 H 2.132408 1.074241 2.437262 1.810983 0.000000 6 C 1.381394 2.415918 2.113327 2.703915 3.382575 7 H 2.132504 3.382485 2.437306 3.759922 4.258222 8 H 2.128565 2.703960 3.058725 2.549824 3.760000 9 C 2.944578 2.786851 3.627103 2.844180 3.555100 10 C 2.786852 2.200528 3.294184 2.512680 2.597940 11 H 3.627100 3.294180 4.467294 2.984480 4.109557 12 H 2.844180 2.512679 2.984483 3.173185 2.645655 13 H 3.555099 2.597939 4.109559 2.645654 2.751310 14 C 2.786736 3.267693 3.294123 3.531580 4.127460 15 H 3.555212 4.127514 4.109745 4.225607 5.069761 16 H 2.844584 3.532018 2.984947 4.070825 4.226010 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.072904 1.810945 0.000000 9 C 2.786735 3.555211 2.844583 0.000000 10 C 3.267692 4.127513 3.532019 1.381184 0.000000 11 H 3.294119 4.109744 2.984943 1.075993 2.113176 12 H 3.531577 4.225604 4.070824 2.128461 1.072894 13 H 4.127459 5.069760 4.226011 2.132409 1.074240 14 C 2.199997 2.597684 2.512632 1.381394 2.415919 15 H 2.597684 2.751419 2.645749 2.132506 3.382487 16 H 2.512633 2.645751 3.173474 2.128564 2.703958 11 12 13 14 15 11 H 0.000000 12 H 3.058677 0.000000 13 H 2.437264 1.810982 0.000000 14 C 2.113328 2.703914 3.382577 0.000000 15 H 2.437309 3.759920 4.258225 1.074245 0.000000 16 H 3.058724 2.549820 3.759998 1.072904 1.810944 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 -1.440378 0.000077 0.304869 2 6 0 -1.070606 1.207922 -0.253742 3 1 0 -1.803553 0.000108 1.317719 4 1 0 -0.895008 1.274812 -1.310053 5 1 0 -1.358262 2.129135 0.218078 6 6 0 -1.070363 -1.207996 -0.253609 7 1 0 -1.358277 -2.129087 0.218302 8 1 0 -0.895319 -1.275012 -1.310014 9 6 0 1.440378 0.000079 -0.304869 10 6 0 1.070605 1.207924 0.253742 11 1 0 1.803548 0.000112 -1.317721 12 1 0 0.895006 1.274811 1.310053 13 1 0 1.358257 2.129138 -0.218076 14 6 0 1.070365 -1.207994 0.253609 15 1 0 1.358280 -2.129086 -0.218300 16 1 0 0.895322 -1.275009 1.310014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619167 3.6634522 2.3299780 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 227.7190702776 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) = -231.615174165 A.U. after 7 cycles Convg = 0.6124D-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 -0.000000247 0.000008915 -0.000006556 2 6 0.000016006 -0.000525763 -0.011217508 3 1 0.000000621 -0.000001847 0.000010129 4 1 -0.000012331 -0.000000557 0.000010651 5 1 -0.000009735 -0.000005080 -0.000004911 6 6 -0.000012692 -0.000535017 -0.011369011 7 1 0.000010315 -0.000006664 -0.000004570 8 1 0.000011431 -0.000001233 0.000011204 9 6 -0.000000340 -0.000008833 0.000006622 10 6 0.000013799 0.000525800 0.011217867 11 1 0.000000665 0.000001694 -0.000010304 12 1 -0.000012487 0.000000888 -0.000010801 13 1 -0.000009899 0.000004752 0.000004751 14 6 -0.000017193 0.000535090 0.011369161 15 1 0.000010477 0.000006317 0.000004500 16 1 0.000011610 0.000001537 -0.000011225 ------------------------------------------------------------------- Cartesian Forces: Max 0.011369161 RMS 0.003263797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002352714 RMS 0.000483630 Search for a local minimum. Step number 12 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 5 6 7 8 9 10 11 12 DE= -7.95D-07 DEPred=-1.98D-07 R= 4.01D+00 Trust test= 4.01D+00 RLast= 1.32D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00736 0.00843 0.01388 0.01823 0.01851 Eigenvalues --- 0.02240 0.02494 0.03336 0.03823 0.03952 Eigenvalues --- 0.03991 0.04256 0.04652 0.04788 0.05263 Eigenvalues --- 0.05464 0.05469 0.06080 0.06329 0.06579 Eigenvalues --- 0.06762 0.07193 0.09398 0.09569 0.09733 Eigenvalues --- 0.09800 0.25754 0.25896 0.26063 0.26332 Eigenvalues --- 0.27552 0.27983 0.29149 0.29405 0.32046 Eigenvalues --- 0.32381 0.33214 0.36523 0.36542 0.38812 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.67531630D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24307 -0.42254 0.26144 -0.09056 0.00859 Iteration 1 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61006 0.00064 -0.00001 0.00001 0.00001 2.61006 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.61046 0.00065 -0.00001 0.00002 0.00001 2.61046 R4 5.56445 -0.00062 -0.00007 0.00004 -0.00003 5.56442 R5 5.26639 -0.00118 -0.00001 0.00002 0.00001 5.26640 R6 5.37472 -0.00050 0.00029 0.00003 0.00032 5.37504 R7 5.26617 -0.00119 -0.00001 0.00001 0.00000 5.26617 R8 5.37549 -0.00050 0.00028 0.00001 0.00029 5.37578 R9 2.02748 0.00041 0.00002 -0.00001 0.00001 2.02749 R10 2.03002 0.00058 0.00000 0.00002 0.00002 2.03004 R11 5.26639 -0.00120 -0.00001 0.00002 0.00001 5.26640 R12 4.15840 -0.00232 0.00000 0.00000 0.00000 4.15840 R13 4.74828 -0.00117 0.00015 0.00003 0.00018 4.74845 R14 4.90939 -0.00136 -0.00009 0.00002 -0.00007 4.90932 R15 5.37472 -0.00050 0.00029 0.00003 0.00032 5.37504 R16 4.74828 -0.00120 0.00015 0.00002 0.00018 4.74845 R17 4.90940 -0.00138 -0.00009 0.00002 -0.00007 4.90933 R18 2.03003 0.00059 0.00000 0.00002 0.00002 2.03005 R19 2.02749 0.00042 0.00002 -0.00001 0.00001 2.02751 R20 5.26617 -0.00121 -0.00001 0.00001 0.00000 5.26617 R21 4.15739 -0.00235 0.00000 0.00000 0.00000 4.15739 R22 4.90891 -0.00138 -0.00009 0.00002 -0.00007 4.90884 R23 4.74819 -0.00119 0.00015 0.00003 0.00019 4.74837 R24 4.90891 -0.00140 -0.00009 0.00002 -0.00007 4.90884 R25 5.37548 -0.00051 0.00028 0.00001 0.00029 5.37578 R26 4.74819 -0.00122 0.00015 0.00003 0.00019 4.74837 R27 2.61006 0.00066 -0.00001 0.00001 0.00000 2.61006 R28 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R29 2.61046 0.00066 -0.00001 0.00001 0.00000 2.61046 R30 2.02748 0.00042 0.00002 -0.00001 0.00001 2.02749 R31 2.03002 0.00057 0.00000 0.00002 0.00002 2.03004 R32 2.03003 0.00057 0.00000 0.00002 0.00002 2.03005 R33 2.02749 0.00042 0.00002 -0.00001 0.00001 2.02751 A1 2.06127 0.00005 -0.00002 0.00001 -0.00001 2.06126 A2 2.12887 -0.00023 0.00006 -0.00002 0.00004 2.12891 A3 1.70163 -0.00009 0.00003 -0.00001 0.00002 1.70164 A4 1.89134 -0.00008 0.00004 -0.00002 0.00002 1.89136 A5 2.06121 0.00005 -0.00002 0.00001 -0.00001 2.06120 A6 2.12366 0.00018 0.00003 0.00002 0.00006 2.12372 A7 1.89797 0.00010 0.00004 0.00002 0.00006 1.89803 A8 1.51522 -0.00004 0.00005 0.00003 0.00007 1.51530 A9 1.89803 0.00010 0.00003 0.00002 0.00005 1.89808 A10 1.51531 -0.00004 0.00004 0.00002 0.00006 1.51537 A11 1.70144 -0.00009 0.00002 -0.00001 0.00001 1.70145 A12 1.89115 -0.00008 0.00004 -0.00001 0.00002 1.89117 A13 0.75228 0.00024 0.00001 -0.00001 0.00000 0.75229 A14 0.75227 0.00025 0.00001 0.00000 0.00000 0.75228 A15 0.89665 0.00040 0.00001 0.00000 0.00001 0.89666 A16 1.00147 0.00039 0.00004 -0.00001 0.00003 1.00150 A17 1.00155 0.00039 0.00004 -0.00001 0.00002 1.00158 A18 0.92955 0.00029 0.00007 -0.00002 0.00006 0.92960 A19 2.09039 -0.00003 0.00008 -0.00001 0.00008 2.09047 A20 2.09509 -0.00023 0.00002 0.00000 0.00001 2.09510 A21 2.15897 0.00045 0.00001 0.00001 0.00002 2.15898 A22 2.00731 -0.00012 -0.00011 0.00000 -0.00011 2.00720 A23 2.07493 0.00059 0.00005 0.00001 0.00006 2.07499 A24 1.40848 0.00021 0.00001 0.00002 0.00003 1.40851 A25 2.24081 0.00050 -0.00006 0.00001 -0.00005 2.24076 A26 1.48399 0.00010 -0.00010 0.00001 -0.00009 1.48390 A27 1.51100 0.00015 -0.00003 0.00000 -0.00003 1.51096 A28 0.82046 0.00039 0.00001 0.00000 0.00001 0.82047 A29 0.81147 0.00039 0.00001 0.00000 0.00001 0.81148 A30 0.72372 0.00036 -0.00003 0.00000 -0.00003 0.72369 A31 2.09493 -0.00023 0.00002 0.00000 0.00002 2.09494 A32 2.09024 -0.00004 0.00008 -0.00001 0.00007 2.09031 A33 2.15919 0.00046 0.00001 0.00000 0.00001 2.15920 A34 2.00723 -0.00012 -0.00011 0.00000 -0.00011 2.00711 A35 2.24114 0.00050 -0.00006 0.00001 -0.00005 2.24109 A36 1.51134 0.00015 -0.00004 -0.00001 -0.00004 1.51129 A37 1.48412 0.00010 -0.00010 0.00002 -0.00008 1.48404 A38 1.40879 0.00022 0.00002 0.00003 0.00004 1.40883 A39 2.07537 0.00060 0.00005 0.00002 0.00007 2.07544 A40 0.81156 0.00039 0.00001 0.00000 0.00001 0.81157 A41 0.82053 0.00039 0.00001 0.00000 0.00001 0.82054 A42 0.72375 0.00037 -0.00003 0.00000 -0.00003 0.72372 A43 0.75228 0.00025 0.00001 -0.00001 0.00000 0.75229 A44 0.75227 0.00026 0.00001 0.00000 0.00000 0.75228 A45 2.12366 0.00017 0.00003 0.00002 0.00006 2.12372 A46 0.89665 0.00040 0.00001 0.00000 0.00001 0.89666 A47 1.00147 0.00040 0.00004 -0.00001 0.00003 1.00150 A48 1.89797 0.00009 0.00004 0.00002 0.00006 1.89803 A49 1.70144 -0.00009 0.00002 -0.00001 0.00001 1.70145 A50 1.00155 0.00040 0.00004 -0.00001 0.00003 1.00158 A51 0.92955 0.00032 0.00007 -0.00002 0.00006 0.92960 A52 1.51522 -0.00004 0.00005 0.00003 0.00007 1.51529 A53 1.89115 -0.00007 0.00004 -0.00002 0.00002 1.89117 A54 1.70163 -0.00008 0.00003 -0.00001 0.00002 1.70164 A55 1.89803 0.00009 0.00003 0.00002 0.00005 1.89808 A56 1.89134 -0.00006 0.00004 -0.00002 0.00002 1.89136 A57 1.51530 -0.00004 0.00004 0.00002 0.00006 1.51537 A58 2.06127 0.00004 -0.00002 0.00001 -0.00001 2.06126 A59 2.12887 -0.00020 0.00006 -0.00002 0.00004 2.12891 A60 2.06121 0.00004 -0.00002 0.00001 -0.00001 2.06120 A61 0.82046 0.00040 0.00001 0.00000 0.00001 0.82047 A62 0.81146 0.00038 0.00001 0.00000 0.00001 0.81148 A63 2.24081 0.00050 -0.00006 0.00001 -0.00005 2.24076 A64 0.72372 0.00036 -0.00003 0.00000 -0.00003 0.72369 A65 2.07493 0.00061 0.00005 0.00001 0.00006 2.07499 A66 1.48398 0.00010 -0.00010 0.00001 -0.00009 1.48389 A67 2.15896 0.00044 0.00001 0.00001 0.00002 2.15898 A68 1.40848 0.00024 0.00001 0.00002 0.00003 1.40851 A69 1.51100 0.00015 -0.00003 0.00000 -0.00003 1.51096 A70 2.09039 -0.00009 0.00008 -0.00001 0.00008 2.09047 A71 2.09509 -0.00021 0.00002 -0.00001 0.00001 2.09510 A72 2.00731 -0.00008 -0.00011 0.00000 -0.00011 2.00720 A73 0.81156 0.00039 0.00001 0.00000 0.00001 0.81157 A74 0.82053 0.00040 0.00001 0.00000 0.00001 0.82054 A75 2.24114 0.00051 -0.00006 0.00001 -0.00005 2.24109 A76 0.72375 0.00036 -0.00003 0.00000 -0.00003 0.72372 A77 2.15919 0.00045 0.00001 0.00001 0.00001 2.15920 A78 1.51134 0.00015 -0.00004 -0.00001 -0.00004 1.51129 A79 1.40879 0.00024 0.00002 0.00003 0.00004 1.40884 A80 1.48412 0.00010 -0.00010 0.00002 -0.00008 1.48404 A81 2.07537 0.00061 0.00005 0.00002 0.00007 2.07544 A82 2.09493 -0.00022 0.00002 0.00000 0.00001 2.09494 A83 2.09024 -0.00009 0.00008 -0.00001 0.00008 2.09031 A84 2.00723 -0.00008 -0.00011 0.00000 -0.00011 2.00712 D1 -2.92696 0.00045 0.00019 0.00004 0.00023 -2.92674 D2 -0.25123 -0.00051 0.00013 0.00001 0.00014 -0.25109 D3 1.62706 -0.00013 0.00010 0.00002 0.00012 1.62718 D4 0.48822 0.00093 0.00014 0.00002 0.00016 0.48838 D5 -3.11924 -0.00003 0.00008 -0.00001 0.00007 -3.11917 D6 -1.24094 0.00035 0.00005 0.00000 0.00005 -1.24089 D7 1.33229 0.00037 0.00014 0.00002 0.00016 1.33245 D8 -2.27517 -0.00059 0.00008 -0.00001 0.00007 -2.27509 D9 -0.39687 -0.00021 0.00005 0.00000 0.00005 -0.39682 D10 1.67416 0.00052 0.00012 0.00002 0.00014 1.67431 D11 -1.93329 -0.00044 0.00006 -0.00001 0.00006 -1.93324 D12 -0.05500 -0.00006 0.00004 0.00000 0.00003 -0.05496 D13 3.11965 0.00004 -0.00008 0.00001 -0.00007 3.11958 D14 -0.48881 -0.00093 -0.00013 -0.00002 -0.00015 -0.48896 D15 1.24082 -0.00034 -0.00004 0.00002 -0.00002 1.24079 D16 0.25163 0.00052 -0.00013 -0.00001 -0.00013 0.25150 D17 2.92636 -0.00045 -0.00018 -0.00003 -0.00022 2.92614 D18 -1.62720 0.00013 -0.00009 0.00000 -0.00009 -1.62729 D19 2.27535 0.00059 -0.00007 0.00002 -0.00006 2.27529 D20 -1.33311 -0.00038 -0.00013 -0.00001 -0.00014 -1.33325 D21 0.39652 0.00021 -0.00004 0.00003 -0.00001 0.39651 D22 1.93346 0.00045 -0.00006 0.00002 -0.00003 1.93342 D23 -1.67500 -0.00052 -0.00011 -0.00001 -0.00012 -1.67512 D24 0.05463 0.00006 -0.00002 0.00003 0.00001 0.05464 D25 -2.42617 0.00004 0.00006 -0.00001 0.00004 -2.42612 D26 2.42611 -0.00004 -0.00006 0.00001 -0.00005 2.42606 D27 -3.14152 0.00000 0.00000 -0.00001 -0.00002 -3.14154 D28 -1.71081 0.00006 0.00012 -0.00001 0.00011 -1.71071 D29 3.14146 -0.00001 0.00000 0.00001 0.00001 3.14148 D30 -2.42617 0.00002 0.00006 -0.00001 0.00004 -2.42612 D31 3.14146 0.00001 0.00000 0.00001 0.00001 3.14148 D32 1.71055 -0.00006 -0.00011 0.00003 -0.00008 1.71047 D33 2.42611 -0.00002 -0.00006 0.00001 -0.00005 2.42606 D34 -2.46700 0.00002 0.00012 0.00000 0.00012 -2.46688 D35 -1.45199 0.00014 0.00006 0.00000 0.00007 -1.45193 D36 -1.99311 0.00001 -0.00002 0.00001 -0.00001 -1.99312 D37 1.66752 -0.00003 0.00011 -0.00001 0.00010 1.66762 D38 2.68252 0.00009 0.00006 -0.00001 0.00005 2.68257 D39 2.14140 -0.00004 -0.00002 0.00000 -0.00003 2.14138 D40 2.08135 -0.00011 0.00010 0.00000 0.00010 2.08145 D41 3.09635 0.00000 0.00005 0.00000 0.00005 3.09640 D42 2.55523 -0.00013 -0.00004 0.00001 -0.00003 2.55520 D43 2.53622 -0.00007 0.00007 0.00000 0.00007 2.53629 D44 -2.73197 0.00005 0.00002 0.00000 0.00002 -2.73195 D45 3.01010 -0.00008 -0.00007 0.00001 -0.00006 3.01004 D46 -2.68247 -0.00009 -0.00006 0.00002 -0.00004 -2.68251 D47 -1.66751 0.00003 -0.00011 0.00002 -0.00010 -1.66760 D48 -2.14096 0.00004 0.00001 -0.00002 0.00000 -2.14096 D49 1.45187 -0.00014 -0.00006 0.00000 -0.00006 1.45181 D50 2.46683 -0.00002 -0.00011 0.00000 -0.00011 2.46671 D51 1.99337 -0.00001 0.00001 -0.00003 -0.00002 1.99336 D52 -3.09660 -0.00001 -0.00004 0.00002 -0.00002 -3.09661 D53 -2.08163 0.00011 -0.00009 0.00002 -0.00007 -2.08171 D54 -2.55509 0.00013 0.00004 -0.00001 0.00003 -2.55506 D55 2.73173 -0.00005 -0.00001 0.00002 0.00001 2.73174 D56 -2.53649 0.00007 -0.00006 0.00002 -0.00004 -2.53654 D57 -3.00995 0.00008 0.00007 -0.00001 0.00005 -3.00990 D58 2.55523 -0.00013 -0.00004 0.00001 -0.00003 2.55520 D59 3.01010 -0.00009 -0.00007 0.00001 -0.00005 3.01004 D60 -1.99312 0.00001 -0.00002 0.00001 -0.00001 -1.99312 D61 2.14140 -0.00003 -0.00002 0.00000 -0.00002 2.14138 D62 2.08135 -0.00012 0.00010 0.00000 0.00010 2.08144 D63 2.53622 -0.00008 0.00007 0.00000 0.00007 2.53629 D64 -2.46700 0.00001 0.00012 0.00000 0.00012 -2.46688 D65 1.66752 -0.00003 0.00011 -0.00001 0.00010 1.66762 D66 3.09635 0.00001 0.00005 0.00000 0.00005 3.09640 D67 -2.73197 0.00005 0.00002 0.00000 0.00002 -2.73195 D68 -1.45200 0.00014 0.00006 0.00000 0.00007 -1.45193 D69 2.68252 0.00010 0.00006 -0.00001 0.00005 2.68257 D70 -2.01859 -0.00013 0.00015 -0.00001 0.00014 -2.01845 D71 -0.94694 0.00037 -0.00010 0.00002 -0.00008 -0.94702 D72 -2.55509 0.00013 0.00004 -0.00002 0.00002 -2.55506 D73 -3.00995 0.00009 0.00007 -0.00002 0.00005 -3.00990 D74 -2.14096 0.00004 0.00001 -0.00002 0.00000 -2.14096 D75 1.99338 0.00000 0.00001 -0.00003 -0.00002 1.99336 D76 -3.09660 -0.00001 -0.00004 0.00002 -0.00002 -3.09661 D77 2.73173 -0.00005 -0.00001 0.00002 0.00001 2.73174 D78 -2.68247 -0.00010 -0.00006 0.00002 -0.00004 -2.68251 D79 1.45187 -0.00014 -0.00006 0.00000 -0.00006 1.45181 D80 -2.08163 0.00012 -0.00009 0.00002 -0.00007 -2.08171 D81 -2.53649 0.00008 -0.00006 0.00002 -0.00004 -2.53654 D82 -1.66751 0.00003 -0.00011 0.00002 -0.00010 -1.66760 D83 2.46683 -0.00001 -0.00011 0.00000 -0.00012 2.46672 D84 2.01844 0.00013 -0.00015 0.00003 -0.00012 2.01832 D85 0.94685 -0.00037 0.00009 -0.00003 0.00006 0.94691 D86 -0.39687 -0.00019 0.00005 0.00000 0.00005 -0.39682 D87 1.33229 0.00037 0.00014 0.00002 0.00016 1.33245 D88 -2.27516 -0.00058 0.00008 -0.00001 0.00007 -2.27509 D89 -0.05500 -0.00005 0.00004 0.00000 0.00003 -0.05496 D90 1.67416 0.00052 0.00012 0.00002 0.00014 1.67431 D91 -1.93329 -0.00044 0.00006 -0.00001 0.00006 -1.93324 D92 1.62706 -0.00012 0.00010 0.00001 0.00012 1.62718 D93 -2.92697 0.00045 0.00019 0.00004 0.00023 -2.92674 D94 -0.25123 -0.00051 0.00013 0.00001 0.00014 -0.25110 D95 -1.24094 0.00036 0.00005 0.00000 0.00005 -1.24090 D96 0.48822 0.00093 0.00013 0.00003 0.00016 0.48838 D97 -3.11924 -0.00003 0.00008 -0.00001 0.00007 -3.11917 D98 0.39652 0.00019 -0.00004 0.00003 -0.00001 0.39651 D99 2.27535 0.00059 -0.00007 0.00002 -0.00006 2.27529 D100 -1.33311 -0.00038 -0.00013 -0.00001 -0.00014 -1.33325 D101 0.05463 0.00005 -0.00002 0.00003 0.00001 0.05464 D102 1.93346 0.00045 -0.00006 0.00002 -0.00004 1.93342 D103 -1.67500 -0.00052 -0.00011 -0.00001 -0.00012 -1.67512 D104 1.24082 -0.00036 -0.00004 0.00002 -0.00002 1.24080 D105 3.11965 0.00004 -0.00008 0.00001 -0.00007 3.11958 D106 -0.48881 -0.00093 -0.00013 -0.00002 -0.00015 -0.48896 D107 -1.62719 0.00012 -0.00009 0.00000 -0.00009 -1.62728 D108 0.25163 0.00052 -0.00013 -0.00001 -0.00013 0.25150 D109 2.92637 -0.00045 -0.00018 -0.00004 -0.00022 2.92615 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000289 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.037308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3812 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3814 -DE/DX = 0.0006 ! ! R4 R(1,9) 2.9446 -DE/DX = -0.0006 ! ! R5 R(1,10) 2.7869 -DE/DX = -0.0012 ! ! R6 R(1,12) 2.8442 -DE/DX = -0.0005 ! ! R7 R(1,14) 2.7867 -DE/DX = -0.0012 ! ! R8 R(1,16) 2.8446 -DE/DX = -0.0005 ! ! R9 R(2,4) 1.0729 -DE/DX = 0.0004 ! ! R10 R(2,5) 1.0742 -DE/DX = 0.0006 ! ! R11 R(2,9) 2.7869 -DE/DX = -0.0012 ! ! R12 R(2,10) 2.2005 -DE/DX = -0.0023 ! ! R13 R(2,12) 2.5127 -DE/DX = -0.0012 ! ! R14 R(2,13) 2.5979 -DE/DX = -0.0014 ! ! R15 R(4,9) 2.8442 -DE/DX = -0.0005 ! ! R16 R(4,10) 2.5127 -DE/DX = -0.0012 ! ! R17 R(5,10) 2.5979 -DE/DX = -0.0014 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0006 ! ! R19 R(6,8) 1.0729 -DE/DX = 0.0004 ! ! R20 R(6,9) 2.7867 -DE/DX = -0.0012 ! ! R21 R(6,14) 2.2 -DE/DX = -0.0024 ! ! R22 R(6,15) 2.5977 -DE/DX = -0.0014 ! ! R23 R(6,16) 2.5126 -DE/DX = -0.0012 ! ! R24 R(7,14) 2.5977 -DE/DX = -0.0014 ! ! R25 R(8,9) 2.8446 -DE/DX = -0.0005 ! ! R26 R(8,14) 2.5126 -DE/DX = -0.0012 ! ! R27 R(9,10) 1.3812 -DE/DX = 0.0007 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3814 -DE/DX = 0.0007 ! ! R30 R(10,12) 1.0729 -DE/DX = 0.0004 ! ! R31 R(10,13) 1.0742 -DE/DX = 0.0006 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0006 ! ! R33 R(14,16) 1.0729 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 118.1022 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 121.9755 -DE/DX = -0.0002 ! ! A3 A(2,1,14) 97.496 -DE/DX = -0.0001 ! ! A4 A(2,1,16) 108.3656 -DE/DX = -0.0001 ! ! A5 A(3,1,6) 118.0989 -DE/DX = 0.0001 ! ! A6 A(3,1,9) 121.6769 -DE/DX = 0.0002 ! ! A7 A(3,1,10) 108.7458 -DE/DX = 0.0001 ! ! A8 A(3,1,12) 86.8158 -DE/DX = 0.0 ! ! A9 A(3,1,14) 108.7491 -DE/DX = 0.0001 ! ! A10 A(3,1,16) 86.8206 -DE/DX = 0.0 ! ! A11 A(6,1,10) 97.4853 -DE/DX = -0.0001 ! ! A12 A(6,1,12) 108.3547 -DE/DX = -0.0001 ! ! A13 A(9,1,12) 43.1027 -DE/DX = 0.0002 ! ! A14 A(9,1,16) 43.102 -DE/DX = 0.0002 ! ! A15 A(10,1,14) 51.3745 -DE/DX = 0.0004 ! ! A16 A(10,1,16) 57.38 -DE/DX = 0.0004 ! ! A17 A(12,1,14) 57.3848 -DE/DX = 0.0004 ! ! A18 A(12,1,16) 53.2591 -DE/DX = 0.0003 ! ! A19 A(1,2,4) 119.7707 -DE/DX = 0.0 ! ! A20 A(1,2,5) 120.0397 -DE/DX = -0.0002 ! ! A21 A(1,2,13) 123.6996 -DE/DX = 0.0004 ! ! A22 A(4,2,5) 115.0106 -DE/DX = -0.0001 ! ! A23 A(4,2,12) 118.8847 -DE/DX = 0.0006 ! ! A24 A(4,2,13) 80.6998 -DE/DX = 0.0002 ! ! A25 A(5,2,9) 128.3888 -DE/DX = 0.0005 ! ! A26 A(5,2,12) 85.0261 -DE/DX = 0.0001 ! ! A27 A(5,2,13) 86.5738 -DE/DX = 0.0001 ! ! A28 A(9,2,12) 47.0089 -DE/DX = 0.0004 ! ! A29 A(9,2,13) 46.4935 -DE/DX = 0.0004 ! ! A30 A(12,2,13) 41.4659 -DE/DX = 0.0004 ! ! A31 A(1,6,7) 120.0305 -DE/DX = -0.0002 ! ! A32 A(1,6,8) 119.7618 -DE/DX = 0.0 ! ! A33 A(1,6,15) 123.7124 -DE/DX = 0.0005 ! ! A34 A(7,6,8) 115.0057 -DE/DX = -0.0001 ! ! A35 A(7,6,9) 128.408 -DE/DX = 0.0005 ! ! A36 A(7,6,15) 86.5932 -DE/DX = 0.0001 ! ! A37 A(7,6,16) 85.0338 -DE/DX = 0.0001 ! ! A38 A(8,6,15) 80.7178 -DE/DX = 0.0002 ! ! A39 A(8,6,16) 118.9099 -DE/DX = 0.0006 ! ! A40 A(9,6,15) 46.4989 -DE/DX = 0.0004 ! ! A41 A(9,6,16) 47.013 -DE/DX = 0.0004 ! ! A42 A(15,6,16) 41.4678 -DE/DX = 0.0004 ! ! A43 A(1,9,4) 43.1027 -DE/DX = 0.0003 ! ! A44 A(1,9,8) 43.1021 -DE/DX = 0.0003 ! ! A45 A(1,9,11) 121.6767 -DE/DX = 0.0002 ! ! A46 A(2,9,6) 51.3745 -DE/DX = 0.0004 ! ! A47 A(2,9,8) 57.38 -DE/DX = 0.0004 ! ! A48 A(2,9,11) 108.7456 -DE/DX = 0.0001 ! ! A49 A(2,9,14) 97.4853 -DE/DX = -0.0001 ! ! A50 A(4,9,6) 57.3849 -DE/DX = 0.0004 ! ! A51 A(4,9,8) 53.2592 -DE/DX = 0.0003 ! ! A52 A(4,9,11) 86.8156 -DE/DX = 0.0 ! ! A53 A(4,9,14) 108.3548 -DE/DX = -0.0001 ! ! A54 A(6,9,10) 97.496 -DE/DX = -0.0001 ! ! A55 A(6,9,11) 108.7489 -DE/DX = 0.0001 ! ! A56 A(8,9,10) 108.3657 -DE/DX = -0.0001 ! ! A57 A(8,9,11) 86.8204 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1022 -DE/DX = 0.0 ! ! A59 A(10,9,14) 121.9755 -DE/DX = -0.0002 ! ! A60 A(11,9,14) 118.0989 -DE/DX = 0.0 ! ! A61 A(1,10,4) 47.0089 -DE/DX = 0.0004 ! ! A62 A(1,10,5) 46.4935 -DE/DX = 0.0004 ! ! A63 A(1,10,13) 128.3887 -DE/DX = 0.0005 ! ! A64 A(4,10,5) 41.4659 -DE/DX = 0.0004 ! ! A65 A(4,10,12) 118.8847 -DE/DX = 0.0006 ! ! A66 A(4,10,13) 85.026 -DE/DX = 0.0001 ! ! A67 A(5,10,9) 123.6996 -DE/DX = 0.0004 ! ! A68 A(5,10,12) 80.6998 -DE/DX = 0.0002 ! ! A69 A(5,10,13) 86.5737 -DE/DX = 0.0002 ! ! A70 A(9,10,12) 119.7706 -DE/DX = -0.0001 ! ! A71 A(9,10,13) 120.0398 -DE/DX = -0.0002 ! ! A72 A(12,10,13) 115.0107 -DE/DX = -0.0001 ! ! A73 A(1,14,7) 46.4989 -DE/DX = 0.0004 ! ! A74 A(1,14,8) 47.0131 -DE/DX = 0.0004 ! ! A75 A(1,14,15) 128.4079 -DE/DX = 0.0005 ! ! A76 A(7,14,8) 41.4678 -DE/DX = 0.0004 ! ! A77 A(7,14,9) 123.7123 -DE/DX = 0.0004 ! ! A78 A(7,14,15) 86.5932 -DE/DX = 0.0002 ! ! A79 A(7,14,16) 80.7178 -DE/DX = 0.0002 ! ! A80 A(8,14,15) 85.0337 -DE/DX = 0.0001 ! ! A81 A(8,14,16) 118.9099 -DE/DX = 0.0006 ! ! A82 A(9,14,15) 120.0306 -DE/DX = -0.0002 ! ! A83 A(9,14,16) 119.7617 -DE/DX = -0.0001 ! ! A84 A(15,14,16) 115.0057 -DE/DX = -0.0001 ! ! D1 D(3,1,2,4) -167.7025 -DE/DX = 0.0004 ! ! D2 D(3,1,2,5) -14.3946 -DE/DX = -0.0005 ! ! D3 D(3,1,2,13) 93.2238 -DE/DX = -0.0001 ! ! D4 D(6,1,2,4) 27.9729 -DE/DX = 0.0009 ! ! D5 D(6,1,2,5) -178.7192 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -71.1008 -DE/DX = 0.0003 ! ! D7 D(14,1,2,4) 76.3347 -DE/DX = 0.0004 ! ! D8 D(14,1,2,5) -130.3574 -DE/DX = -0.0006 ! ! D9 D(14,1,2,13) -22.739 -DE/DX = -0.0002 ! ! D10 D(16,1,2,4) 95.9225 -DE/DX = 0.0005 ! ! D11 D(16,1,2,5) -110.7695 -DE/DX = -0.0004 ! ! D12 D(16,1,2,13) -3.1511 -DE/DX = -0.0001 ! ! D13 D(2,1,6,7) 178.7425 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -28.0068 -DE/DX = -0.0009 ! ! D15 D(2,1,6,15) 71.0937 -DE/DX = -0.0003 ! ! D16 D(3,1,6,7) 14.4174 -DE/DX = 0.0005 ! ! D17 D(3,1,6,8) 167.6682 -DE/DX = -0.0005 ! ! D18 D(3,1,6,15) -93.2314 -DE/DX = 0.0001 ! ! D19 D(10,1,6,7) 130.3678 -DE/DX = 0.0006 ! ! D20 D(10,1,6,8) -76.3815 -DE/DX = -0.0004 ! ! D21 D(10,1,6,15) 22.719 -DE/DX = 0.0002 ! ! D22 D(12,1,6,7) 110.7789 -DE/DX = 0.0004 ! ! D23 D(12,1,6,8) -95.9704 -DE/DX = -0.0005 ! ! D24 D(12,1,6,15) 3.1301 -DE/DX = 0.0001 ! ! D25 D(3,1,9,4) -139.0091 -DE/DX = 0.0 ! ! D26 D(3,1,9,8) 139.0057 -DE/DX = 0.0 ! ! D27 D(3,1,9,11) -179.996 -DE/DX = 0.0 ! ! D28 D(12,1,9,4) -98.0223 -DE/DX = 0.0001 ! ! D29 D(12,1,9,8) 179.9925 -DE/DX = 0.0 ! ! D30 D(12,1,9,11) -139.0092 -DE/DX = 0.0 ! ! D31 D(16,1,9,4) 179.9927 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) 98.0075 -DE/DX = -0.0001 ! ! D33 D(16,1,9,11) 139.0058 -DE/DX = 0.0 ! ! D34 D(3,1,10,4) -141.3485 -DE/DX = 0.0 ! ! D35 D(3,1,10,5) -83.1931 -DE/DX = 0.0001 ! ! D36 D(3,1,10,13) -114.1969 -DE/DX = 0.0 ! ! D37 D(6,1,10,4) 95.5418 -DE/DX = 0.0 ! ! D38 D(6,1,10,5) 153.6972 -DE/DX = 0.0001 ! ! D39 D(6,1,10,13) 122.6934 -DE/DX = 0.0 ! ! D40 D(14,1,10,4) 119.2525 -DE/DX = -0.0001 ! ! D41 D(14,1,10,5) 177.4078 -DE/DX = 0.0 ! ! D42 D(14,1,10,13) 146.4041 -DE/DX = -0.0001 ! ! D43 D(16,1,10,4) 145.3145 -DE/DX = -0.0001 ! ! D44 D(16,1,10,5) -156.5301 -DE/DX = 0.0001 ! ! D45 D(16,1,10,13) 172.4661 -DE/DX = -0.0001 ! ! D46 D(2,1,14,7) -153.6943 -DE/DX = -0.0001 ! ! D47 D(2,1,14,8) -95.5412 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -122.6681 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 83.1858 -DE/DX = -0.0001 ! ! D50 D(3,1,14,8) 141.3389 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 114.2119 -DE/DX = 0.0 ! ! D52 D(10,1,14,7) -177.422 -DE/DX = 0.0 ! ! D53 D(10,1,14,8) -119.2689 -DE/DX = 0.0001 ! ! D54 D(10,1,14,15) -146.3958 -DE/DX = 0.0001 ! ! D55 D(12,1,14,7) 156.5165 -DE/DX = -0.0001 ! ! D56 D(12,1,14,8) -145.3304 -DE/DX = 0.0001 ! ! D57 D(12,1,14,15) -172.4573 -DE/DX = 0.0001 ! ! D58 D(5,2,9,6) 146.4039 -DE/DX = -0.0001 ! ! D59 D(5,2,9,8) 172.466 -DE/DX = -0.0001 ! ! D60 D(5,2,9,11) -114.1971 -DE/DX = 0.0 ! ! D61 D(5,2,9,14) 122.6932 -DE/DX = 0.0 ! ! D62 D(12,2,9,6) 119.2524 -DE/DX = -0.0001 ! ! D63 D(12,2,9,8) 145.3145 -DE/DX = -0.0001 ! ! D64 D(12,2,9,11) -141.3486 -DE/DX = 0.0 ! ! D65 D(12,2,9,14) 95.5417 -DE/DX = 0.0 ! ! D66 D(13,2,9,6) 177.4077 -DE/DX = 0.0 ! ! D67 D(13,2,9,8) -156.5302 -DE/DX = 0.0 ! ! D68 D(13,2,9,11) -83.1933 -DE/DX = 0.0001 ! ! D69 D(13,2,9,14) 153.6971 -DE/DX = 0.0001 ! ! D70 D(10,2,12,1) -115.6569 -DE/DX = -0.0001 ! ! D71 D(2,4,9,10) -54.2556 -DE/DX = 0.0004 ! ! D72 D(7,6,9,2) -146.3957 -DE/DX = 0.0001 ! ! D73 D(7,6,9,4) -172.4572 -DE/DX = 0.0001 ! ! D74 D(7,6,9,10) -122.6679 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 114.2122 -DE/DX = 0.0 ! ! D76 D(15,6,9,2) -177.4219 -DE/DX = 0.0 ! ! D77 D(15,6,9,4) 156.5166 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -153.6941 -DE/DX = -0.0001 ! ! D79 D(15,6,9,11) 83.186 -DE/DX = -0.0001 ! ! D80 D(16,6,9,2) -119.2688 -DE/DX = 0.0001 ! ! D81 D(16,6,9,4) -145.3303 -DE/DX = 0.0001 ! ! D82 D(16,6,9,10) -95.5411 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 141.339 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) 115.6481 -DE/DX = 0.0001 ! ! D85 D(6,8,9,14) 54.2505 -DE/DX = -0.0004 ! ! D86 D(6,9,10,5) -22.7389 -DE/DX = -0.0002 ! ! D87 D(6,9,10,12) 76.3346 -DE/DX = 0.0004 ! ! D88 D(6,9,10,13) -130.3573 -DE/DX = -0.0006 ! ! D89 D(8,9,10,5) -3.1511 -DE/DX = 0.0 ! ! D90 D(8,9,10,12) 95.9224 -DE/DX = 0.0005 ! ! D91 D(8,9,10,13) -110.7694 -DE/DX = -0.0004 ! ! D92 D(11,9,10,5) 93.2236 -DE/DX = -0.0001 ! ! D93 D(11,9,10,12) -167.7029 -DE/DX = 0.0004 ! ! D94 D(11,9,10,13) -14.3947 -DE/DX = -0.0005 ! ! D95 D(14,9,10,5) -71.1008 -DE/DX = 0.0004 ! ! D96 D(14,9,10,12) 27.9727 -DE/DX = 0.0009 ! ! D97 D(14,9,10,13) -178.7192 -DE/DX = 0.0 ! ! D98 D(2,9,14,7) 22.7189 -DE/DX = 0.0002 ! ! D99 D(2,9,14,15) 130.3678 -DE/DX = 0.0006 ! ! D100 D(2,9,14,16) -76.3814 -DE/DX = -0.0004 ! ! D101 D(4,9,14,7) 3.13 -DE/DX = 0.0 ! ! D102 D(4,9,14,15) 110.7789 -DE/DX = 0.0004 ! ! D103 D(4,9,14,16) -95.9703 -DE/DX = -0.0005 ! ! D104 D(10,9,14,7) 71.0937 -DE/DX = -0.0004 ! ! D105 D(10,9,14,15) 178.7426 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -28.0066 -DE/DX = -0.0009 ! ! D107 D(11,9,14,7) -93.2313 -DE/DX = 0.0001 ! ! D108 D(11,9,14,15) 14.4176 -DE/DX = 0.0005 ! ! D109 D(11,9,14,16) 167.6684 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048972 0.951682 0.200384 2 6 0 -2.257134 0.313434 -0.001239 3 1 0 -1.048424 2.025407 0.270206 4 1 0 -2.324631 -0.750310 0.121215 5 1 0 -3.178078 0.846787 0.145010 6 6 0 0.158784 0.312164 -0.001089 7 1 0 1.080143 0.844660 0.145706 8 1 0 0.225193 -0.751591 0.121948 9 6 0 -1.049281 -0.428732 -2.400577 10 6 0 -2.256809 0.210848 -2.199374 11 1 0 -1.049893 -1.502457 -2.470394 12 1 0 -2.323088 1.274666 -2.321851 13 1 0 -3.178291 -0.321487 -2.345941 14 6 0 0.159109 0.209455 -2.198686 15 1 0 1.079932 -0.324054 -2.345160 16 1 0 0.226731 1.273136 -2.321701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381183 0.000000 3 H 1.075993 2.113176 0.000000 4 H 2.128462 1.072895 3.058677 0.000000 5 H 2.132408 1.074241 2.437262 1.810983 0.000000 6 C 1.381394 2.415918 2.113327 2.703915 3.382575 7 H 2.132504 3.382485 2.437306 3.759922 4.258222 8 H 2.128565 2.703960 3.058725 2.549824 3.760000 9 C 2.944578 2.786851 3.627103 2.844180 3.555100 10 C 2.786852 2.200528 3.294184 2.512680 2.597940 11 H 3.627100 3.294180 4.467294 2.984480 4.109557 12 H 2.844180 2.512679 2.984483 3.173185 2.645655 13 H 3.555099 2.597939 4.109559 2.645654 2.751310 14 C 2.786736 3.267693 3.294123 3.531580 4.127460 15 H 3.555212 4.127514 4.109745 4.225607 5.069761 16 H 2.844584 3.532018 2.984947 4.070825 4.226010 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.072904 1.810945 0.000000 9 C 2.786735 3.555211 2.844583 0.000000 10 C 3.267692 4.127513 3.532019 1.381184 0.000000 11 H 3.294119 4.109744 2.984943 1.075993 2.113176 12 H 3.531577 4.225604 4.070824 2.128461 1.072894 13 H 4.127459 5.069760 4.226011 2.132409 1.074240 14 C 2.199997 2.597684 2.512632 1.381394 2.415919 15 H 2.597684 2.751419 2.645749 2.132506 3.382487 16 H 2.512633 2.645751 3.173474 2.128564 2.703958 11 12 13 14 15 11 H 0.000000 12 H 3.058677 0.000000 13 H 2.437264 1.810982 0.000000 14 C 2.113328 2.703914 3.382577 0.000000 15 H 2.437309 3.759920 4.258225 1.074245 0.000000 16 H 3.058724 2.549820 3.759998 1.072904 1.810944 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 -1.440378 0.000077 0.304869 2 6 0 -1.070606 1.207922 -0.253742 3 1 0 -1.803553 0.000108 1.317719 4 1 0 -0.895008 1.274812 -1.310053 5 1 0 -1.358262 2.129135 0.218078 6 6 0 -1.070363 -1.207996 -0.253609 7 1 0 -1.358277 -2.129087 0.218302 8 1 0 -0.895319 -1.275012 -1.310014 9 6 0 1.440378 0.000079 -0.304869 10 6 0 1.070605 1.207924 0.253742 11 1 0 1.803548 0.000112 -1.317721 12 1 0 0.895006 1.274811 1.310053 13 1 0 1.358257 2.129138 -0.218076 14 6 0 1.070365 -1.207994 0.253609 15 1 0 1.358280 -2.129086 -0.218300 16 1 0 0.895322 -1.275009 1.310014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619167 3.6634522 2.3299780 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03947 -0.94005 -0.87945 Alpha occ. eigenvalues -- -0.75810 -0.74721 -0.65314 -0.63693 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52962 -0.51246 -0.50422 -0.49618 Alpha occ. eigenvalues -- -0.47973 -0.30276 -0.30051 Alpha virt. eigenvalues -- 0.15799 0.16897 0.28181 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31966 0.32722 0.32983 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38745 0.38751 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58239 0.58633 0.87531 0.88088 0.88577 Alpha virt. eigenvalues -- 0.93205 0.98207 0.99654 1.06220 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08348 1.11638 1.13242 1.18314 Alpha virt. eigenvalues -- 1.24297 1.30019 1.30331 1.31632 1.33882 Alpha virt. eigenvalues -- 1.34743 1.38110 1.40394 1.41088 1.43299 Alpha virt. eigenvalues -- 1.46201 1.51062 1.60782 1.64798 1.65641 Alpha virt. eigenvalues -- 1.75797 1.86347 1.97258 2.23373 2.26200 Alpha virt. eigenvalues -- 2.66226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272766 0.441466 0.405888 -0.051677 -0.046120 0.441120 2 C 0.441466 5.304100 -0.040904 0.397125 0.389727 -0.106011 3 H 0.405888 -0.040904 0.464216 0.002195 -0.002139 -0.040893 4 H -0.051677 0.397125 0.002195 0.469664 -0.023609 0.000587 5 H -0.046120 0.389727 -0.002139 -0.023609 0.470908 0.003064 6 C 0.441120 -0.106011 -0.040893 0.000587 0.003064 5.304084 7 H -0.046112 0.003065 -0.002139 -0.000016 -0.000058 0.389711 8 H -0.051672 0.000589 0.002195 0.001813 -0.000016 0.397099 9 C -0.038445 -0.036256 0.000026 -0.003745 0.000511 -0.036285 10 C -0.036256 0.096129 0.000131 -0.011840 -0.006558 -0.016849 11 H 0.000026 0.000131 0.000003 0.000266 -0.000007 0.000133 12 H -0.003745 -0.011840 0.000266 0.000524 -0.000246 0.000322 13 H 0.000511 -0.006558 -0.000007 -0.000246 -0.000047 0.000123 14 C -0.036285 -0.016849 0.000133 0.000322 0.000123 0.096616 15 H 0.000512 0.000124 -0.000007 -0.000005 0.000000 -0.006582 16 H -0.003739 0.000322 0.000266 0.000002 -0.000005 -0.011856 7 8 9 10 11 12 1 C -0.046112 -0.051672 -0.038445 -0.036256 0.000026 -0.003745 2 C 0.003065 0.000589 -0.036256 0.096129 0.000131 -0.011840 3 H -0.002139 0.002195 0.000026 0.000131 0.000003 0.000266 4 H -0.000016 0.001813 -0.003745 -0.011840 0.000266 0.000524 5 H -0.000058 -0.000016 0.000511 -0.006558 -0.000007 -0.000246 6 C 0.389711 0.397099 -0.036285 -0.016849 0.000133 0.000322 7 H 0.470946 -0.023612 0.000512 0.000124 -0.000007 -0.000005 8 H -0.023612 0.469707 -0.003739 0.000322 0.000266 0.000002 9 C 0.000512 -0.003739 5.272766 0.441466 0.405888 -0.051677 10 C 0.000124 0.000322 0.441466 5.304100 -0.040904 0.397125 11 H -0.000007 0.000266 0.405888 -0.040904 0.464216 0.002195 12 H -0.000005 0.000002 -0.051677 0.397125 0.002195 0.469664 13 H 0.000000 -0.000005 -0.046120 0.389727 -0.002138 -0.023609 14 C -0.006582 -0.011856 0.441120 -0.106011 -0.040893 0.000587 15 H -0.000046 -0.000245 -0.046112 0.003065 -0.002139 -0.000016 16 H -0.000245 0.000524 -0.051672 0.000589 0.002195 0.001813 13 14 15 16 1 C 0.000511 -0.036285 0.000512 -0.003739 2 C -0.006558 -0.016849 0.000124 0.000322 3 H -0.000007 0.000133 -0.000007 0.000266 4 H -0.000246 0.000322 -0.000005 0.000002 5 H -0.000047 0.000123 0.000000 -0.000005 6 C 0.000123 0.096616 -0.006582 -0.011856 7 H 0.000000 -0.006582 -0.000046 -0.000245 8 H -0.000005 -0.011856 -0.000245 0.000524 9 C -0.046120 0.441120 -0.046112 -0.051672 10 C 0.389727 -0.106011 0.003065 0.000589 11 H -0.002138 -0.040893 -0.002139 0.002195 12 H -0.023609 0.000587 -0.000016 0.001813 13 H 0.470907 0.003064 -0.000058 -0.000016 14 C 0.003064 5.304084 0.389711 0.397099 15 H -0.000058 0.389711 0.470945 -0.023612 16 H -0.000016 0.397099 -0.023612 0.469707 Mulliken atomic charges: 1 1 C -0.248238 2 C -0.414359 3 H 0.210771 4 H 0.218640 5 H 0.214472 6 C -0.414382 7 H 0.214467 8 H 0.218630 9 C -0.248238 10 C -0.414359 11 H 0.210771 12 H 0.218640 13 H 0.214472 14 C -0.414382 15 H 0.214467 16 H 0.218630 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037467 2 C 0.018752 6 C 0.018715 9 C -0.037467 10 C 0.018753 14 C 0.018715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6219 ZZ= -36.6085 XY= 0.0000 XZ= -1.9068 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2406 YY= 3.1136 ZZ= 2.1270 XY= 0.0000 XZ= -1.9068 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0056 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0043 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9507 YYYY= -307.7436 ZZZZ= -87.0894 XXXY= -0.0001 XXXZ= -13.5727 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.5985 ZZZY= 0.0000 XXYY= -116.4116 XXZZ= -78.7599 YYZZ= -68.7598 XXYZ= 0.0000 YYXZ= -4.1339 ZZXY= 0.0000 N-N= 2.277190702776D+02 E-N=-9.937110945327D+02 KE= 2.311160968884D+02 1|1|UNPC-CHWS-128|FOpt|RHF|3-21G|C6H10|JL5810|05-Mar-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||Chair TS HF 3-21G optimisation f rozen part 1||0,1|C,-1.0489720705,0.9516822324,0.2003836057|C,-2.25713 3707,0.3134344718,-0.0012390314|H,-1.0484240061,2.0254071789,0.2702055 58|H,-2.3246307344,-0.7503098846,0.1212152353|H,-3.1780782361,0.846787 3651,0.1450100278|C,0.1587836458,0.3121643251,-0.0010886358|H,1.080142 7896,0.8446603166,0.1457056418|H,0.2251931378,-0.7515908619,0.12194768 37|C,-1.0492814051,-0.4287319784,-2.4005766234|C,-2.2568091662,0.21084 77893,-2.1993744295|H,-1.0498930287,-1.5024569755,-2.4703944499|H,-2.3 230884959,1.2746656936,-2.3218513348|H,-3.1782912276,-0.3214873263,-2. 3459413609|C,0.1591090619,0.2094548235,-2.1986864539|H,1.079932461,-0. 3240541993,-2.3451600208|H,0.2267310414,1.2731358196,-2.3217005321||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-231.6151742|RMSD=6.124e-009|RMSF= 3.264e-003|Dipole=-0.000073,0.0000002,0.0000007|Quadrupole=2.3148629,1 .9163815,-4.2312444,-0.0001761,0.0009966,-0.249705|PG=C01 [X(C6H10)]|| @ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 10:54:24 2013.