Entering Link 1 = C:\G09W\l1.exe PID= 3336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_TS _FREEZE_OPT_II.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.13172 1.77134 -0.02762 H 0.02343 0.70125 -0.03051 C -1.02425 2.54039 -0.02994 H -1.99657 2.08831 -0.03449 H -0.97726 3.61331 -0.02782 C 1.41875 2.29304 -0.02248 H 2.28045 1.65488 -0.02146 H 1.58781 3.35358 -0.01999 C 0.31634 3.80721 -2.09631 H 0.41457 4.87828 -2.09665 C -0.96529 3.27328 -2.10344 H -1.83327 3.90287 -2.10908 H -1.12423 2.21116 -2.1029 C 1.47991 3.04914 -2.08813 H 2.44768 3.51083 -2.08224 H 1.44315 1.97583 -2.08683 The following ModRedundant input section has been read: B 3 11 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3884 estimate D2E/DX2 ! ! R3 R(1,6) 1.3888 estimate D2E/DX2 ! ! R4 R(1,13) 2.4653 estimate D2E/DX2 ! ! R5 R(1,16) 2.4499 estimate D2E/DX2 ! ! R6 R(3,4) 1.0723 estimate D2E/DX2 ! ! R7 R(3,5) 1.0739 estimate D2E/DX2 ! ! R8 R(3,11) 2.2 Frozen ! ! R9 R(3,12) 2.6141 estimate D2E/DX2 ! ! R10 R(3,13) 2.1013 estimate D2E/DX2 ! ! R11 R(4,11) 2.5977 estimate D2E/DX2 ! ! R12 R(5,9) 2.4474 estimate D2E/DX2 ! ! R13 R(5,11) 2.1033 estimate D2E/DX2 ! ! R14 R(6,7) 1.0723 estimate D2E/DX2 ! ! R15 R(6,8) 1.0739 estimate D2E/DX2 ! ! R16 R(6,14) 2.2005 Frozen ! ! R17 R(6,15) 2.6047 estimate D2E/DX2 ! ! R18 R(6,16) 2.0887 estimate D2E/DX2 ! ! R19 R(7,14) 2.6184 estimate D2E/DX2 ! ! R20 R(8,9) 2.4766 estimate D2E/DX2 ! ! R21 R(8,14) 2.0932 estimate D2E/DX2 ! ! R22 R(9,10) 1.0756 estimate D2E/DX2 ! ! R23 R(9,11) 1.3884 estimate D2E/DX2 ! ! R24 R(9,14) 1.3888 estimate D2E/DX2 ! ! R25 R(11,12) 1.0723 estimate D2E/DX2 ! ! R26 R(11,13) 1.0739 estimate D2E/DX2 ! ! R27 R(14,15) 1.0723 estimate D2E/DX2 ! ! R28 R(14,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8567 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8437 estimate D2E/DX2 ! ! A3 A(2,1,13) 97.1199 estimate D2E/DX2 ! ! A4 A(2,1,16) 97.74 estimate D2E/DX2 ! ! A5 A(3,1,6) 124.2996 estimate D2E/DX2 ! ! A6 A(3,1,16) 113.4561 estimate D2E/DX2 ! ! A7 A(6,1,13) 114.0941 estimate D2E/DX2 ! ! A8 A(13,1,16) 63.2733 estimate D2E/DX2 ! ! A9 A(1,3,4) 121.4289 estimate D2E/DX2 ! ! A10 A(1,3,5) 121.1273 estimate D2E/DX2 ! ! A11 A(1,3,11) 99.4263 estimate D2E/DX2 ! ! A12 A(1,3,12) 123.2083 estimate D2E/DX2 ! ! A13 A(4,3,5) 117.4438 estimate D2E/DX2 ! ! A14 A(4,3,12) 86.3153 estimate D2E/DX2 ! ! A15 A(4,3,13) 83.4895 estimate D2E/DX2 ! ! A16 A(5,3,12) 59.6294 estimate D2E/DX2 ! ! A17 A(5,3,13) 99.2388 estimate D2E/DX2 ! ! A18 A(12,3,13) 44.137 estimate D2E/DX2 ! ! A19 A(3,5,9) 95.7748 estimate D2E/DX2 ! ! A20 A(1,6,7) 121.412 estimate D2E/DX2 ! ! A21 A(1,6,8) 121.1226 estimate D2E/DX2 ! ! A22 A(1,6,14) 98.7057 estimate D2E/DX2 ! ! A23 A(1,6,15) 122.6022 estimate D2E/DX2 ! ! A24 A(7,6,8) 117.4653 estimate D2E/DX2 ! ! A25 A(7,6,15) 87.7963 estimate D2E/DX2 ! ! A26 A(7,6,16) 84.3279 estimate D2E/DX2 ! ! A27 A(8,6,15) 58.5292 estimate D2E/DX2 ! ! A28 A(8,6,16) 98.6516 estimate D2E/DX2 ! ! A29 A(15,6,16) 44.3423 estimate D2E/DX2 ! ! A30 A(6,8,9) 95.6309 estimate D2E/DX2 ! ! A31 A(5,9,8) 63.145 estimate D2E/DX2 ! ! A32 A(5,9,10) 97.3216 estimate D2E/DX2 ! ! A33 A(5,9,14) 113.2429 estimate D2E/DX2 ! ! A34 A(8,9,10) 97.8033 estimate D2E/DX2 ! ! A35 A(8,9,11) 114.0647 estimate D2E/DX2 ! ! A36 A(10,9,11) 117.8567 estimate D2E/DX2 ! ! A37 A(10,9,14) 117.8437 estimate D2E/DX2 ! ! A38 A(11,9,14) 124.2996 estimate D2E/DX2 ! ! A39 A(3,11,9) 98.5119 estimate D2E/DX2 ! ! A40 A(4,11,5) 44.4002 estimate D2E/DX2 ! ! A41 A(4,11,9) 122.5334 estimate D2E/DX2 ! ! A42 A(4,11,12) 87.1721 estimate D2E/DX2 ! ! A43 A(4,11,13) 59.3174 estimate D2E/DX2 ! ! A44 A(5,11,12) 84.5869 estimate D2E/DX2 ! ! A45 A(5,11,13) 99.1227 estimate D2E/DX2 ! ! A46 A(9,11,12) 121.4289 estimate D2E/DX2 ! ! A47 A(9,11,13) 121.1273 estimate D2E/DX2 ! ! A48 A(12,11,13) 117.4438 estimate D2E/DX2 ! ! A49 A(1,13,11) 95.8233 estimate D2E/DX2 ! ! A50 A(6,14,9) 99.7764 estimate D2E/DX2 ! ! A51 A(7,14,8) 44.0981 estimate D2E/DX2 ! ! A52 A(7,14,9) 123.4688 estimate D2E/DX2 ! ! A53 A(7,14,15) 87.077 estimate D2E/DX2 ! ! A54 A(7,14,16) 58.4891 estimate D2E/DX2 ! ! A55 A(8,14,15) 83.4212 estimate D2E/DX2 ! ! A56 A(8,14,16) 98.3913 estimate D2E/DX2 ! ! A57 A(9,14,15) 121.412 estimate D2E/DX2 ! ! A58 A(9,14,16) 121.1226 estimate D2E/DX2 ! ! A59 A(15,14,16) 117.4653 estimate D2E/DX2 ! ! A60 A(1,16,14) 95.8979 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9648 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -107.0052 estimate D2E/DX2 ! ! D4 D(2,1,3,12) -108.0612 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 179.9652 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 0.0024 estimate D2E/DX2 ! ! D7 D(6,1,3,11) 72.962 estimate D2E/DX2 ! ! D8 D(6,1,3,12) 71.906 estimate D2E/DX2 ! ! D9 D(16,1,3,4) 113.2872 estimate D2E/DX2 ! ! D10 D(16,1,3,5) -66.6756 estimate D2E/DX2 ! ! D11 D(16,1,3,11) 6.284 estimate D2E/DX2 ! ! D12 D(16,1,3,12) 5.2279 estimate D2E/DX2 ! ! D13 D(2,1,6,7) 0.004 estimate D2E/DX2 ! ! D14 D(2,1,6,8) 179.9651 estimate D2E/DX2 ! ! D15 D(2,1,6,14) 108.0926 estimate D2E/DX2 ! ! D16 D(2,1,6,15) 109.7045 estimate D2E/DX2 ! ! D17 D(3,1,6,7) -179.9632 estimate D2E/DX2 ! ! D18 D(3,1,6,8) -0.0021 estimate D2E/DX2 ! ! D19 D(3,1,6,14) -71.8747 estimate D2E/DX2 ! ! D20 D(3,1,6,15) -70.2627 estimate D2E/DX2 ! ! D21 D(13,1,6,7) -112.9362 estimate D2E/DX2 ! ! D22 D(13,1,6,8) 67.0249 estimate D2E/DX2 ! ! D23 D(13,1,6,14) -4.8476 estimate D2E/DX2 ! ! D24 D(13,1,6,15) -3.2357 estimate D2E/DX2 ! ! D25 D(2,1,13,11) -177.5719 estimate D2E/DX2 ! ! D26 D(6,1,13,11) -52.719 estimate D2E/DX2 ! ! D27 D(16,1,13,11) -82.4621 estimate D2E/DX2 ! ! D28 D(2,1,16,14) 176.626 estimate D2E/DX2 ! ! D29 D(3,1,16,14) 51.6656 estimate D2E/DX2 ! ! D30 D(13,1,16,14) 82.5196 estimate D2E/DX2 ! ! D31 D(1,3,5,9) 58.3584 estimate D2E/DX2 ! ! D32 D(4,3,5,9) -121.6058 estimate D2E/DX2 ! ! D33 D(12,3,5,9) -54.4519 estimate D2E/DX2 ! ! D34 D(13,3,5,9) -34.1832 estimate D2E/DX2 ! ! D35 D(1,3,11,9) -53.5399 estimate D2E/DX2 ! ! D36 D(3,5,9,8) -82.6584 estimate D2E/DX2 ! ! D37 D(3,5,9,10) -177.7287 estimate D2E/DX2 ! ! D38 D(3,5,9,14) -53.1402 estimate D2E/DX2 ! ! D39 D(1,6,8,9) -57.2558 estimate D2E/DX2 ! ! D40 D(7,6,8,9) 122.7068 estimate D2E/DX2 ! ! D41 D(15,6,8,9) 54.3594 estimate D2E/DX2 ! ! D42 D(16,6,8,9) 34.6311 estimate D2E/DX2 ! ! D43 D(1,6,14,9) 52.1928 estimate D2E/DX2 ! ! D44 D(6,8,9,5) 82.547 estimate D2E/DX2 ! ! D45 D(6,8,9,10) 176.8361 estimate D2E/DX2 ! ! D46 D(6,8,9,11) 51.5456 estimate D2E/DX2 ! ! D47 D(8,9,11,3) 6.1773 estimate D2E/DX2 ! ! D48 D(8,9,11,4) 5.102 estimate D2E/DX2 ! ! D49 D(8,9,11,12) 113.8395 estimate D2E/DX2 ! ! D50 D(8,9,11,13) -66.1233 estimate D2E/DX2 ! ! D51 D(10,9,11,3) -107.6642 estimate D2E/DX2 ! ! D52 D(10,9,11,4) -108.7394 estimate D2E/DX2 ! ! D53 D(10,9,11,12) -0.002 estimate D2E/DX2 ! ! D54 D(10,9,11,13) -179.9648 estimate D2E/DX2 ! ! D55 D(14,9,11,3) 72.303 estimate D2E/DX2 ! ! D56 D(14,9,11,4) 71.2278 estimate D2E/DX2 ! ! D57 D(14,9,11,12) 179.9652 estimate D2E/DX2 ! ! D58 D(14,9,11,13) 0.0024 estimate D2E/DX2 ! ! D59 D(5,9,14,6) -4.8119 estimate D2E/DX2 ! ! D60 D(5,9,14,7) -3.1638 estimate D2E/DX2 ! ! D61 D(5,9,14,15) -112.5601 estimate D2E/DX2 ! ! D62 D(5,9,14,16) 67.401 estimate D2E/DX2 ! ! D63 D(10,9,14,6) 107.7522 estimate D2E/DX2 ! ! D64 D(10,9,14,7) 109.4003 estimate D2E/DX2 ! ! D65 D(10,9,14,15) 0.004 estimate D2E/DX2 ! ! D66 D(10,9,14,16) 179.9651 estimate D2E/DX2 ! ! D67 D(11,9,14,6) -72.215 estimate D2E/DX2 ! ! D68 D(11,9,14,7) -70.5669 estimate D2E/DX2 ! ! D69 D(11,9,14,15) -179.9632 estimate D2E/DX2 ! ! D70 D(11,9,14,16) -0.0021 estimate D2E/DX2 ! ! D71 D(4,11,13,1) -54.4201 estimate D2E/DX2 ! ! D72 D(5,11,13,1) -33.9236 estimate D2E/DX2 ! ! D73 D(9,11,13,1) 57.4311 estimate D2E/DX2 ! ! D74 D(12,11,13,1) -122.5331 estimate D2E/DX2 ! ! D75 D(7,14,16,1) 54.662 estimate D2E/DX2 ! ! D76 D(8,14,16,1) 35.0376 estimate D2E/DX2 ! ! D77 D(9,14,16,1) -58.0115 estimate D2E/DX2 ! ! D78 D(15,14,16,1) 121.9511 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131716 1.771339 -0.027624 2 1 0 0.023431 0.701248 -0.030515 3 6 0 -1.024252 2.540391 -0.029937 4 1 0 -1.996574 2.088314 -0.034487 5 1 0 -0.977262 3.613308 -0.027824 6 6 0 1.418750 2.293038 -0.022481 7 1 0 2.280451 1.654883 -0.021465 8 1 0 1.587810 3.353584 -0.019990 9 6 0 0.316339 3.807215 -2.096313 10 1 0 0.414574 4.878279 -2.096648 11 6 0 -0.965290 3.273282 -2.103435 12 1 0 -1.833272 3.902869 -2.109075 13 1 0 -1.124235 2.211161 -2.102902 14 6 0 1.479914 3.049139 -2.088127 15 1 0 2.447681 3.510834 -2.082242 16 1 0 1.443152 1.975830 -2.086833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388419 2.116622 0.000000 4 H 2.151776 2.450386 1.072289 0.000000 5 H 2.150042 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455504 3.421476 2.735693 7 H 2.151897 2.450232 3.421295 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 2.908324 3.741704 2.769826 3.543348 2.447376 10 H 3.743520 4.676483 3.436166 4.224932 2.795960 11 C 2.787157 3.448178 2.200000 2.597738 2.103313 12 H 3.568898 4.244778 2.614130 2.761013 2.268966 13 H 2.465285 2.809228 2.101326 2.248201 2.508698 14 C 2.774181 3.444953 3.281131 4.150493 3.255895 15 H 3.551196 4.240325 4.148258 5.095908 3.995169 16 H 2.449902 2.805105 3.261538 4.007055 3.574809 6 7 8 9 10 6 C 0.000000 7 H 1.072274 0.000000 8 H 1.073939 1.834486 0.000000 9 C 2.794427 3.577047 2.476598 0.000000 10 H 3.463237 4.263586 2.830846 1.075560 0.000000 11 C 3.312839 4.181943 3.296288 1.388419 2.116622 12 H 4.185819 5.131693 4.045960 2.151776 2.450386 13 H 3.286583 4.029107 3.605390 2.150043 3.079203 14 C 2.200528 2.618377 2.093208 1.388760 2.116785 15 H 2.604678 2.778368 2.239864 2.151897 2.450232 16 H 2.088724 2.251626 2.488167 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455504 3.421476 2.735693 0.000000 15 H 3.421294 4.298950 3.801074 1.072274 0.000000 16 H 2.735736 3.801175 2.578200 1.073939 1.834486 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 1.430265 -0.105837 -0.237295 2 1 0 2.046740 -0.161140 -1.116914 3 6 0 0.958950 -1.295949 0.300481 4 1 0 1.198136 -2.242933 -0.142030 5 1 0 0.338975 -1.301851 1.177385 6 6 0 1.157458 1.151472 0.285585 7 1 0 1.545866 2.041849 -0.168440 8 1 0 0.547413 1.267862 1.161738 9 6 0 -1.431707 0.101407 0.236533 10 1 0 -2.051575 0.146834 1.114332 11 6 0 -1.153304 -1.149796 -0.297032 12 1 0 -1.540630 -2.045740 0.146890 13 1 0 -0.539680 -1.256202 -1.171965 14 6 0 -0.961828 1.298216 -0.288362 15 1 0 -1.205600 2.240107 0.162401 16 1 0 -0.338647 1.314132 -1.162854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5484410 3.7736171 2.3172718 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 228.9714888121 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) = -231.558342778 A.U. after 13 cycles Convg = 0.3916D-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 -- -11.17200 -11.17168 -11.17091 -11.17060 -11.16133 Alpha occ. eigenvalues -- -11.16126 -1.09806 -1.03510 -0.95847 -0.87425 Alpha occ. eigenvalues -- -0.77605 -0.74356 -0.66192 -0.64394 -0.61305 Alpha occ. eigenvalues -- -0.58928 -0.54381 -0.52492 -0.51837 -0.50418 Alpha occ. eigenvalues -- -0.44968 -0.31840 -0.26484 Alpha virt. eigenvalues -- 0.12576 0.17063 0.27481 0.28432 0.30065 Alpha virt. eigenvalues -- 0.30106 0.32134 0.36204 0.36793 0.37537 Alpha virt. eigenvalues -- 0.38701 0.39052 0.40921 0.53411 0.54537 Alpha virt. eigenvalues -- 0.58032 0.59063 0.85314 0.91328 0.91669 Alpha virt. eigenvalues -- 0.92931 1.00021 1.00331 1.03804 1.06484 Alpha virt. eigenvalues -- 1.06541 1.06595 1.13795 1.17170 1.19713 Alpha virt. eigenvalues -- 1.20871 1.28063 1.30051 1.32987 1.33868 Alpha virt. eigenvalues -- 1.37051 1.37867 1.40208 1.41809 1.43041 Alpha virt. eigenvalues -- 1.48331 1.55616 1.65898 1.66140 1.71795 Alpha virt. eigenvalues -- 1.73186 1.84869 1.97492 2.21804 2.22374 Alpha virt. eigenvalues -- 2.45937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300059 0.404876 0.435842 -0.046895 -0.048934 0.436549 2 H 0.404876 0.450690 -0.038714 -0.001274 0.001750 -0.038765 3 C 0.435842 -0.038714 5.389069 0.392380 0.404123 -0.092079 4 H -0.046895 -0.001274 0.392380 0.457645 -0.019873 0.002304 5 H -0.048934 0.001750 0.404123 -0.019873 0.440809 0.001696 6 C 0.436549 -0.038765 -0.092079 0.002304 0.001696 5.388844 7 H -0.046895 -0.001265 0.002293 -0.000043 -0.000002 0.392323 8 H -0.048724 0.001744 0.001748 -0.000004 0.001248 0.403753 9 C -0.026670 -0.000014 -0.038231 0.001056 -0.011815 -0.035678 10 H -0.000017 0.000001 0.000183 -0.000008 0.000351 0.000177 11 C -0.036309 0.000172 0.034205 -0.004826 -0.022474 -0.011352 12 H 0.001004 -0.000007 -0.004411 -0.000050 -0.001260 0.000063 13 H -0.011232 0.000355 -0.022291 -0.001392 0.000741 0.000393 14 C -0.038080 0.000193 -0.012426 0.000079 0.000435 0.031876 15 H 0.001059 -0.000008 0.000077 0.000000 -0.000002 -0.004747 16 H -0.011931 0.000337 0.000427 -0.000002 0.000061 -0.022826 7 8 9 10 11 12 1 C -0.046895 -0.048724 -0.026670 -0.000017 -0.036309 0.001004 2 H -0.001265 0.001744 -0.000014 0.000001 0.000172 -0.000007 3 C 0.002293 0.001748 -0.038231 0.000183 0.034205 -0.004411 4 H -0.000043 -0.000004 0.001056 -0.000008 -0.004826 -0.000050 5 H -0.000002 0.001248 -0.011815 0.000351 -0.022474 -0.001260 6 C 0.392323 0.403753 -0.035678 0.000177 -0.011352 0.000063 7 H 0.457514 -0.019851 0.001001 -0.000007 0.000061 0.000000 8 H -0.019851 0.439706 -0.010977 0.000331 0.000387 -0.000001 9 C 0.001001 -0.010977 5.299188 0.404891 0.435158 -0.046898 10 H -0.000007 0.000331 0.404891 0.450708 -0.038810 -0.001273 11 C 0.000061 0.000387 0.435158 -0.038810 5.386927 0.392247 12 H 0.000000 -0.000001 -0.046898 -0.001273 0.392247 0.457330 13 H -0.000001 0.000054 -0.048845 0.001749 0.403829 -0.019902 14 C -0.004481 -0.022189 0.437155 -0.038657 -0.092035 0.002299 15 H -0.000034 -0.001443 -0.046863 -0.001272 0.002298 -0.000043 16 H -0.001349 0.000532 -0.048868 0.001746 0.001745 -0.000003 13 14 15 16 1 C -0.011232 -0.038080 0.001059 -0.011931 2 H 0.000355 0.000193 -0.000008 0.000337 3 C -0.022291 -0.012426 0.000077 0.000427 4 H -0.001392 0.000079 0.000000 -0.000002 5 H 0.000741 0.000435 -0.000002 0.000061 6 C 0.000393 0.031876 -0.004747 -0.022826 7 H -0.000001 -0.004481 -0.000034 -0.001349 8 H 0.000054 -0.022189 -0.001443 0.000532 9 C -0.048845 0.437155 -0.046863 -0.048868 10 H 0.001749 -0.038657 -0.001272 0.001746 11 C 0.403829 -0.092035 0.002298 0.001745 12 H -0.019902 0.002299 -0.000043 -0.000003 13 H 0.440355 0.001708 -0.000003 0.001248 14 C 0.001708 5.390558 0.392455 0.404379 15 H -0.000003 0.392455 0.457949 -0.019878 16 H 0.001248 0.404379 -0.019878 0.440776 Mulliken atomic charges: 1 1 C -0.263700 2 H 0.219928 3 C -0.452194 4 H 0.220903 5 H 0.253146 6 C -0.452531 7 H 0.220734 8 H 0.253685 9 C -0.263590 10 H 0.219907 11 C -0.451223 12 H 0.220907 13 H 0.253237 14 C -0.453270 15 H 0.220455 16 H 0.253606 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043772 3 C 0.021855 6 C 0.021888 9 C -0.043683 11 C 0.022922 14 C 0.020791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 590.0681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= -0.0081 Z= 0.0024 Tot= 0.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2236 YY= -35.0839 ZZ= -39.1477 XY= 0.7723 XZ= -5.2913 YZ= 0.4320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7385 YY= 4.4012 ZZ= 0.3373 XY= 0.7723 XZ= -5.2913 YZ= 0.4320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0665 YYY= -0.0477 ZZZ= 0.0159 XYY= 0.0146 XXY= -0.0637 XXZ= 0.0055 XZZ= 0.0238 YZZ= 0.0074 YYZ= 0.0088 XYZ= -0.0423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.0585 YYYY= -310.9882 ZZZZ= -86.2179 XXXY= 3.9377 XXXZ= -25.9579 YYYX= 2.4432 YYYZ= 2.3056 ZZZX= -10.3955 ZZZY= 0.8644 XXYY= -118.7677 XXZZ= -82.1004 YYZZ= -71.9361 XXYZ= 0.4266 YYXZ= -9.7713 ZZXY= 0.3359 N-N= 2.289714888121D+02 E-N=-9.959860769701D+02 KE= 2.311777655476D+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 0.001036444 0.006432684 0.036849173 2 1 -0.000046120 -0.000595899 -0.002033143 3 6 0.016051696 0.011286107 -0.017293041 4 1 0.000284921 -0.000055202 0.004222175 5 1 -0.002850112 -0.007154843 0.031880705 6 6 -0.015950297 0.014343537 -0.016048937 7 1 -0.000262579 0.000016275 0.003092566 8 1 0.001163980 -0.007415403 0.031928411 9 6 0.001122850 -0.006727178 -0.036484926 10 1 0.000016359 0.000597456 0.002041000 11 6 0.014695824 -0.014601631 0.017889804 12 1 0.000281180 -0.000009683 -0.003335649 13 1 -0.001164185 0.007332437 -0.031863512 14 6 -0.017047025 -0.010717378 0.015437176 15 1 -0.000262164 0.000035464 -0.003865576 16 1 0.002929229 0.007233259 -0.032416227 ------------------------------------------------------------------- Cartesian Forces: Max 0.036849173 RMS 0.014411456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012751815 RMS 0.003790055 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 --- 0.02874 0.03155 0.03241 0.03447 0.03463 Eigenvalues --- 0.03776 0.03918 0.04101 0.04386 0.04463 Eigenvalues --- 0.04754 0.04773 0.05349 0.05623 0.05759 Eigenvalues --- 0.07172 0.07213 0.08768 0.10750 0.11066 Eigenvalues --- 0.11386 0.11635 0.12838 0.13557 0.13646 Eigenvalues --- 0.14089 0.25540 0.27430 0.28768 0.28813 Eigenvalues --- 0.30621 0.30684 0.31733 0.31969 0.35749 Eigenvalues --- 0.36536 0.36536 0.36716 0.38289 0.40699 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.98903803D-02 EMin= 2.87352926D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.01553975 RMS(Int)= 0.00052449 Iteration 2 RMS(Cart)= 0.00034341 RMS(Int)= 0.00037125 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00037125 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00006188 Iteration 2 RMS(Cart)= 0.00001562 RMS(Int)= 0.00006773 Iteration 3 RMS(Cart)= 0.00001138 RMS(Int)= 0.00007806 Iteration 4 RMS(Cart)= 0.00000829 RMS(Int)= 0.00008772 Iteration 5 RMS(Cart)= 0.00000604 RMS(Int)= 0.00009556 Iteration 6 RMS(Cart)= 0.00000440 RMS(Int)= 0.00010158 Iteration 7 RMS(Cart)= 0.00000320 RMS(Int)= 0.00010612 Iteration 8 RMS(Cart)= 0.00000233 RMS(Int)= 0.00010948 Iteration 9 RMS(Cart)= 0.00000170 RMS(Int)= 0.00011196 Iteration 10 RMS(Cart)= 0.00000124 RMS(Int)= 0.00011379 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00011512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00060 0.00000 0.00121 0.00121 2.03373 R2 2.62373 -0.01197 0.00000 -0.01945 -0.01966 2.60408 R3 2.62438 -0.01265 0.00000 -0.02048 -0.02068 2.60370 R4 4.65871 0.00475 0.00000 0.08445 0.08419 4.74290 R5 4.62964 0.00555 0.00000 0.09321 0.09288 4.72253 R6 2.02633 0.00078 0.00000 0.00057 0.00051 2.02684 R7 2.02947 -0.00960 0.00000 -0.02365 -0.02357 2.00590 R8 4.15740 -0.00036 0.00000 0.00000 0.00002 4.15742 R9 4.93999 0.00051 0.00000 0.00636 0.00616 4.94615 R10 3.97093 0.00892 0.00000 0.08630 0.08575 4.05668 R11 4.90901 0.00099 0.00000 0.01154 0.01135 4.92037 R12 4.62487 0.00565 0.00000 0.09306 0.09274 4.71761 R13 3.97468 0.00872 0.00000 0.08574 0.08523 4.05992 R14 2.02630 0.00108 0.00000 0.00119 0.00115 2.02745 R15 2.02945 -0.00958 0.00000 -0.02339 -0.02329 2.00616 R16 4.15840 -0.00001 0.00000 0.00000 0.00002 4.15842 R17 4.92213 0.00113 0.00000 0.00979 0.00960 4.93172 R18 3.94712 0.00918 0.00000 0.08783 0.08731 4.03443 R19 4.94802 0.00066 0.00000 0.00500 0.00480 4.95281 R20 4.68009 0.00444 0.00000 0.08278 0.08252 4.76261 R21 3.95559 0.00926 0.00000 0.08733 0.08676 4.04235 R22 2.03251 0.00060 0.00000 0.00120 0.00120 2.03371 R23 2.62373 -0.01180 0.00000 -0.01870 -0.01890 2.60483 R24 2.62438 -0.01275 0.00000 -0.02102 -0.02121 2.60316 R25 2.02633 0.00109 0.00000 0.00111 0.00107 2.02740 R26 2.02947 -0.00962 0.00000 -0.02325 -0.02315 2.00631 R27 2.02630 0.00076 0.00000 0.00064 0.00058 2.02689 R28 2.02945 -0.00964 0.00000 -0.02401 -0.02392 2.00553 A1 2.05699 0.00099 0.00000 0.00750 0.00737 2.06436 A2 2.05676 0.00102 0.00000 0.00775 0.00762 2.06438 A3 1.69506 -0.00026 0.00000 -0.00483 -0.00485 1.69021 A4 1.70589 -0.00026 0.00000 -0.00536 -0.00536 1.70053 A5 2.16944 -0.00201 0.00000 -0.01527 -0.01537 2.15407 A6 1.98018 -0.00283 0.00000 -0.02298 -0.02293 1.95726 A7 1.99132 -0.00295 0.00000 -0.02545 -0.02542 1.96590 A8 1.10433 -0.00518 0.00000 -0.03081 -0.03050 1.07383 A9 2.11933 -0.00207 0.00000 -0.01148 -0.01199 2.10735 A10 2.11407 0.00328 0.00000 0.01361 0.01245 2.12652 A11 1.73532 -0.00021 0.00000 0.00689 0.00683 1.74215 A12 2.15039 -0.00003 0.00000 0.00633 0.00628 2.15667 A13 2.04978 -0.00121 0.00000 -0.00210 -0.00217 2.04761 A14 1.50649 0.00114 0.00000 0.00855 0.00879 1.51528 A15 1.45717 0.00056 0.00000 0.00777 0.00783 1.46500 A16 1.04073 0.00345 0.00000 0.03766 0.03806 1.07879 A17 1.73204 0.00226 0.00000 0.03462 0.03470 1.76674 A18 0.77034 -0.00258 0.00000 -0.00922 -0.00922 0.76112 A19 1.67158 -0.00435 0.00000 -0.03618 -0.03634 1.63525 A20 2.11904 -0.00217 0.00000 -0.01231 -0.01280 2.10624 A21 2.11399 0.00374 0.00000 0.01510 0.01383 2.12782 A22 1.72274 0.00028 0.00000 0.01074 0.01069 1.73343 A23 2.13981 0.00031 0.00000 0.00963 0.00958 2.14939 A24 2.05016 -0.00156 0.00000 -0.00275 -0.00275 2.04740 A25 1.53233 0.00076 0.00000 0.00530 0.00554 1.53787 A26 1.47180 0.00013 0.00000 0.00364 0.00375 1.47555 A27 1.02153 0.00353 0.00000 0.03877 0.03912 1.06064 A28 1.72180 0.00223 0.00000 0.03504 0.03508 1.75688 A29 0.77392 -0.00277 0.00000 -0.00996 -0.00994 0.76398 A30 1.66907 -0.00453 0.00000 -0.03643 -0.03658 1.63250 A31 1.10209 -0.00516 0.00000 -0.03064 -0.03033 1.07176 A32 1.69858 -0.00026 0.00000 -0.00513 -0.00513 1.69345 A33 1.97646 -0.00265 0.00000 -0.02256 -0.02251 1.95395 A34 1.70699 -0.00027 0.00000 -0.00523 -0.00526 1.70173 A35 1.99081 -0.00308 0.00000 -0.02539 -0.02536 1.96544 A36 2.05699 0.00103 0.00000 0.00737 0.00725 2.06424 A37 2.05676 0.00096 0.00000 0.00771 0.00759 2.06435 A38 2.16944 -0.00199 0.00000 -0.01510 -0.01521 2.15423 A39 1.71936 0.00024 0.00000 0.01049 0.01044 1.72979 A40 0.77493 -0.00269 0.00000 -0.01026 -0.01023 0.76470 A41 2.13861 0.00029 0.00000 0.00912 0.00906 2.14768 A42 1.52144 0.00086 0.00000 0.00599 0.00622 1.52766 A43 1.03528 0.00358 0.00000 0.03853 0.03888 1.07417 A44 1.47632 0.00019 0.00000 0.00442 0.00452 1.48084 A45 1.73002 0.00236 0.00000 0.03472 0.03477 1.76479 A46 2.11933 -0.00216 0.00000 -0.01168 -0.01216 2.10717 A47 2.11407 0.00356 0.00000 0.01454 0.01326 2.12733 A48 2.04978 -0.00140 0.00000 -0.00282 -0.00285 2.04693 A49 1.67243 -0.00452 0.00000 -0.03644 -0.03659 1.63584 A50 1.74143 -0.00023 0.00000 0.00664 0.00658 1.74801 A51 0.76966 -0.00264 0.00000 -0.00892 -0.00893 0.76073 A52 2.15494 -0.00006 0.00000 0.00631 0.00625 2.16118 A53 1.51978 0.00105 0.00000 0.00770 0.00795 1.52773 A54 1.02083 0.00341 0.00000 0.03822 0.03864 1.05947 A55 1.45598 0.00050 0.00000 0.00685 0.00692 1.46289 A56 1.71725 0.00218 0.00000 0.03538 0.03546 1.75271 A57 2.11904 -0.00207 0.00000 -0.01202 -0.01253 2.10651 A58 2.11399 0.00345 0.00000 0.01421 0.01306 2.12704 A59 2.05016 -0.00138 0.00000 -0.00216 -0.00219 2.04797 A60 1.67373 -0.00437 0.00000 -0.03655 -0.03671 1.63702 D1 -0.00003 0.00169 0.00000 0.02495 0.02485 0.02481 D2 -3.14098 -0.00410 0.00000 -0.03992 -0.04044 3.10177 D3 -1.86759 0.00193 0.00000 0.01620 0.01655 -1.85105 D4 -1.88602 0.00187 0.00000 0.01715 0.01727 -1.86875 D5 3.14099 0.00039 0.00000 -0.00432 -0.00445 3.13654 D6 0.00004 -0.00540 0.00000 -0.06919 -0.06974 -0.06969 D7 1.27343 0.00063 0.00000 -0.01307 -0.01275 1.26068 D8 1.25500 0.00057 0.00000 -0.01212 -0.01202 1.24297 D9 1.97723 -0.00012 0.00000 0.00556 0.00548 1.98271 D10 -1.16371 -0.00591 0.00000 -0.05931 -0.05981 -1.22352 D11 0.10968 0.00013 0.00000 -0.00318 -0.00282 0.10685 D12 0.09124 0.00006 0.00000 -0.00223 -0.00210 0.08915 D13 0.00007 -0.00156 0.00000 -0.02454 -0.02444 -0.02437 D14 3.14098 0.00419 0.00000 0.04036 0.04093 -3.10128 D15 1.88657 -0.00210 0.00000 -0.01837 -0.01876 1.86781 D16 1.91470 -0.00211 0.00000 -0.01931 -0.01947 1.89523 D17 -3.14095 -0.00026 0.00000 0.00473 0.00486 -3.13609 D18 -0.00004 0.00548 0.00000 0.06963 0.07022 0.07019 D19 -1.25445 -0.00081 0.00000 0.01090 0.01054 -1.24391 D20 -1.22632 -0.00081 0.00000 0.00996 0.00983 -1.21649 D21 -1.97111 0.00031 0.00000 -0.00417 -0.00408 -1.97519 D22 1.16981 0.00605 0.00000 0.06072 0.06129 1.23109 D23 -0.08461 -0.00024 0.00000 0.00199 0.00160 -0.08301 D24 -0.05647 -0.00024 0.00000 0.00105 0.00089 -0.05558 D25 -3.09921 0.00034 0.00000 -0.01165 -0.01135 -3.11057 D26 -0.92012 0.00003 0.00000 -0.01728 -0.01672 -0.93684 D27 -1.43924 -0.00023 0.00000 -0.01775 -0.01730 -1.45653 D28 3.08271 -0.00028 0.00000 0.01220 0.01192 3.09462 D29 0.90174 0.00003 0.00000 0.01742 0.01691 0.91864 D30 1.44024 0.00040 0.00000 0.01806 0.01762 1.45786 D31 1.01855 0.00514 0.00000 0.04983 0.05019 1.06873 D32 -2.12242 -0.00042 0.00000 -0.01254 -0.01296 -2.13538 D33 -0.95037 0.00503 0.00000 0.03187 0.03064 -0.91972 D34 -0.59661 0.00120 0.00000 0.01373 0.01338 -0.58323 D35 -0.93445 -0.00206 0.00000 -0.01006 -0.01011 -0.94456 D36 -1.44266 -0.00036 0.00000 -0.01771 -0.01730 -1.45996 D37 -3.10195 0.00026 0.00000 -0.01180 -0.01153 -3.11348 D38 -0.92747 0.00003 0.00000 -0.01605 -0.01557 -0.94304 D39 -0.99930 -0.00557 0.00000 -0.05358 -0.05403 -1.05333 D40 2.14164 -0.00004 0.00000 0.00884 0.00923 2.15087 D41 0.94875 -0.00531 0.00000 -0.03218 -0.03094 0.91781 D42 0.60443 -0.00112 0.00000 -0.01297 -0.01264 0.59179 D43 0.91094 0.00217 0.00000 0.01099 0.01108 0.92201 D44 1.44072 0.00025 0.00000 0.01779 0.01732 1.45804 D45 3.08637 -0.00042 0.00000 0.01158 0.01128 3.09765 D46 0.89964 0.00001 0.00000 0.01841 0.01781 0.91745 D47 0.10781 0.00014 0.00000 -0.00331 -0.00291 0.10490 D48 0.08905 0.00012 0.00000 -0.00235 -0.00219 0.08686 D49 1.98687 -0.00028 0.00000 0.00399 0.00391 1.99079 D50 -1.15407 -0.00617 0.00000 -0.06149 -0.06202 -1.21609 D51 -1.87909 0.00215 0.00000 0.01806 0.01844 -1.86066 D52 -1.89786 0.00213 0.00000 0.01903 0.01916 -1.87870 D53 -0.00003 0.00173 0.00000 0.02536 0.02526 0.02523 D54 -3.14098 -0.00416 0.00000 -0.04012 -0.04067 3.10154 D55 1.26193 0.00087 0.00000 -0.01099 -0.01064 1.25129 D56 1.24316 0.00084 0.00000 -0.01003 -0.00992 1.23324 D57 3.14099 0.00044 0.00000 -0.00369 -0.00381 3.13717 D58 0.00004 -0.00545 0.00000 -0.06917 -0.06975 -0.06970 D59 -0.08398 -0.00021 0.00000 0.00182 0.00147 -0.08252 D60 -0.05522 -0.00018 0.00000 0.00083 0.00070 -0.05452 D61 -1.96454 0.00020 0.00000 -0.00516 -0.00505 -1.96960 D62 1.17637 0.00580 0.00000 0.05872 0.05926 1.23563 D63 1.88063 -0.00189 0.00000 -0.01662 -0.01697 1.86366 D64 1.90940 -0.00186 0.00000 -0.01760 -0.01774 1.89165 D65 0.00007 -0.00147 0.00000 -0.02360 -0.02349 -0.02342 D66 3.14098 0.00413 0.00000 0.04028 0.04082 -3.10138 D67 -1.26039 -0.00060 0.00000 0.01243 0.01211 -1.24828 D68 -1.23162 -0.00057 0.00000 0.01145 0.01134 -1.22029 D69 -3.14095 -0.00019 0.00000 0.00545 0.00559 -3.13537 D70 -0.00004 0.00541 0.00000 0.06933 0.06990 0.06986 D71 -0.94981 0.00507 0.00000 0.03171 0.03049 -0.91932 D72 -0.59208 0.00105 0.00000 0.01265 0.01232 -0.57976 D73 1.00236 0.00549 0.00000 0.05309 0.05350 1.05586 D74 -2.13861 -0.00018 0.00000 -0.00986 -0.01026 -2.14886 D75 0.95403 -0.00536 0.00000 -0.03331 -0.03202 0.92201 D76 0.61152 -0.00136 0.00000 -0.01468 -0.01430 0.59722 D77 -1.01249 -0.00523 0.00000 -0.05048 -0.05085 -1.06334 D78 2.12845 0.00016 0.00000 0.01096 0.01140 2.13985 Item Value Threshold Converged? Maximum Force 0.012741 0.000450 NO RMS Force 0.003813 0.000300 NO Maximum Displacement 0.085553 0.001800 NO RMS Displacement 0.015638 0.001200 NO Predicted change in Energy=-1.096406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130939 1.773648 -0.012004 2 1 0 0.023049 0.702903 -0.020676 3 6 0 -1.010869 2.545004 -0.026656 4 1 0 -1.981245 2.088124 -0.023323 5 1 0 -0.971267 3.604857 0.016684 6 6 0 1.403555 2.301611 -0.021182 7 1 0 2.262791 1.659168 -0.014092 8 1 0 1.577409 3.347968 0.022861 9 6 0 0.317895 3.804761 -2.111782 10 1 0 0.415931 4.876466 -2.106182 11 6 0 -0.950476 3.265113 -2.104598 12 1 0 -1.816024 3.898903 -2.116972 13 1 0 -1.114241 2.216927 -2.145618 14 6 0 1.466295 3.044253 -2.091670 15 1 0 2.432062 3.510865 -2.092583 16 1 0 1.437130 1.984143 -2.132106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076201 0.000000 3 C 1.378017 2.112429 0.000000 4 H 2.135497 2.436399 1.072558 0.000000 5 H 2.137524 3.067799 1.061477 1.822672 0.000000 6 C 1.377817 2.112265 2.426667 3.391527 2.709181 7 H 2.134925 2.435351 3.391418 4.265669 3.774359 8 H 2.138218 3.068273 2.710422 3.775362 2.561597 9 C 2.927361 3.752490 2.774951 3.548881 2.496452 10 H 3.754235 4.682127 3.434516 4.226062 2.836876 11 C 2.787988 3.443168 2.200010 2.603746 2.148417 12 H 3.569071 4.241587 2.617391 2.773010 2.313561 13 H 2.509836 2.846239 2.146700 2.296176 2.573391 14 C 2.778960 3.442949 3.263414 4.132527 3.271260 15 H 3.555544 4.240377 4.129735 5.077727 4.005058 16 H 2.499054 2.845934 3.277222 4.017844 3.611701 6 7 8 9 10 6 C 0.000000 7 H 1.072880 0.000000 8 H 1.061616 1.822954 0.000000 9 C 2.794410 3.575821 2.520265 0.000000 10 H 3.457239 4.258960 2.866734 1.076194 0.000000 11 C 3.287920 4.156244 3.305019 1.378419 2.112706 12 H 4.160453 5.106394 4.049421 2.136002 2.436672 13 H 3.295405 4.032226 3.636831 2.138546 3.068571 14 C 2.200539 2.620915 2.139119 1.377534 2.111985 15 H 2.609755 2.788827 2.287372 2.134583 2.435126 16 H 2.134927 2.296369 2.554130 2.137230 3.067418 11 12 13 14 15 11 C 0.000000 12 H 1.072854 0.000000 13 H 1.061695 1.822736 0.000000 14 C 2.426877 3.391856 2.710451 0.000000 15 H 3.391475 4.265842 3.775361 1.072582 0.000000 16 H 2.709669 3.774858 2.562004 1.061282 1.822726 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 1.441777 -0.066211 -0.240928 2 1 0 2.046387 -0.102435 -1.130503 3 6 0 0.998503 -1.255372 0.296043 4 1 0 1.269421 -2.192766 -0.149240 5 1 0 0.429108 -1.287790 1.191292 6 6 0 1.123164 1.168050 0.282009 7 1 0 1.488867 2.067177 -0.175050 8 1 0 0.561006 1.270368 1.176737 9 6 0 -1.442906 0.062489 0.240198 10 1 0 -2.050509 0.088934 1.128067 11 6 0 -1.119295 -1.166693 -0.293119 12 1 0 -1.484352 -2.071345 0.153372 13 1 0 -0.553689 -1.258938 -1.186863 14 6 0 -1.001387 1.257302 -0.284286 15 1 0 -1.275834 2.189365 0.169993 16 1 0 -0.429541 1.300038 -1.177306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6269883 3.7436574 2.3291846 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 229.6287388623 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) = -231.571820915 A.U. after 13 cycles Convg = 0.2276D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463569 0.002268647 0.031095625 2 1 0.000041609 0.000181204 -0.002374222 3 6 0.003564240 0.005204712 -0.018059585 4 1 -0.000515433 0.000956009 0.003509037 5 1 -0.001442106 0.002126891 0.028446341 6 6 -0.004187380 0.005726581 -0.016500999 7 1 0.000579663 0.001022759 0.002562939 8 1 0.001597345 0.001741317 0.028528186 9 6 0.000511355 -0.002447085 -0.030845114 10 1 -0.000072474 -0.000170234 0.002390825 11 6 0.003491700 -0.006040890 0.018387568 12 1 -0.000509988 -0.000948239 -0.002776152 13 1 -0.001502863 -0.001809034 -0.028445099 14 6 -0.004172971 -0.004614451 0.016171449 15 1 0.000564332 -0.001028662 -0.003198647 16 1 0.001589403 -0.002169522 -0.028892150 ------------------------------------------------------------------- Cartesian Forces: Max 0.031095625 RMS 0.011771040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007566416 RMS 0.002353922 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= -1.35D-02 DEPred=-1.10D-02 R= 1.23D+00 SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D-01 1.1808D+00 Trust test= 1.23D+00 RLast= 3.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03110802 RMS(Int)= 0.00256591 Iteration 2 RMS(Cart)= 0.00129957 RMS(Int)= 0.00213963 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00213963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00213963 Iteration 1 RMS(Cart)= 0.00013461 RMS(Int)= 0.00039274 Iteration 2 RMS(Cart)= 0.00009893 RMS(Int)= 0.00042929 Iteration 3 RMS(Cart)= 0.00007270 RMS(Int)= 0.00049465 Iteration 4 RMS(Cart)= 0.00005343 RMS(Int)= 0.00055656 Iteration 5 RMS(Cart)= 0.00003927 RMS(Int)= 0.00060727 Iteration 6 RMS(Cart)= 0.00002886 RMS(Int)= 0.00064667 Iteration 7 RMS(Cart)= 0.00002121 RMS(Int)= 0.00067657 Iteration 8 RMS(Cart)= 0.00001559 RMS(Int)= 0.00069900 Iteration 9 RMS(Cart)= 0.00001146 RMS(Int)= 0.00071569 Iteration 10 RMS(Cart)= 0.00000842 RMS(Int)= 0.00072808 Iteration 11 RMS(Cart)= 0.00000619 RMS(Int)= 0.00073723 Iteration 12 RMS(Cart)= 0.00000455 RMS(Int)= 0.00074399 Iteration 13 RMS(Cart)= 0.00000334 RMS(Int)= 0.00074897 Iteration 14 RMS(Cart)= 0.00000246 RMS(Int)= 0.00075264 Iteration 15 RMS(Cart)= 0.00000181 RMS(Int)= 0.00075534 Iteration 16 RMS(Cart)= 0.00000133 RMS(Int)= 0.00075733 Iteration 17 RMS(Cart)= 0.00000098 RMS(Int)= 0.00075879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03373 -0.00017 0.00242 0.00000 0.00242 2.03615 R2 2.60408 -0.00204 -0.03931 0.00000 -0.04026 2.56381 R3 2.60370 -0.00255 -0.04136 0.00000 -0.04223 2.56147 R4 4.74290 0.00539 0.16838 0.00000 0.16657 4.90947 R5 4.72253 0.00601 0.18577 0.00000 0.18353 4.90606 R6 2.02684 0.00055 0.00102 0.00000 0.00085 2.02769 R7 2.00590 -0.00065 -0.04713 0.00000 -0.04626 1.95964 R8 4.15742 -0.00078 0.00004 0.00000 0.00000 4.15742 R9 4.94615 -0.00011 0.01233 0.00000 0.01109 4.95725 R10 4.05668 0.00727 0.17149 0.00000 0.16772 4.22439 R11 4.92037 0.00034 0.02271 0.00000 0.02151 4.94188 R12 4.71761 0.00597 0.18548 0.00000 0.18328 4.90089 R13 4.05992 0.00718 0.17047 0.00000 0.16694 4.22686 R14 2.02745 0.00060 0.00229 0.00000 0.00218 2.02963 R15 2.00616 -0.00068 -0.04658 0.00000 -0.04563 1.96053 R16 4.15842 -0.00037 0.00004 0.00000 0.00000 4.15842 R17 4.93172 0.00049 0.01919 0.00000 0.01796 4.94968 R18 4.03443 0.00757 0.17462 0.00000 0.17095 4.20538 R19 4.95281 0.00006 0.00959 0.00000 0.00833 4.96114 R20 4.76261 0.00529 0.16504 0.00000 0.16317 4.92578 R21 4.04235 0.00756 0.17352 0.00000 0.16962 4.21196 R22 2.03371 -0.00016 0.00240 0.00000 0.00240 2.03611 R23 2.60483 -0.00217 -0.03780 0.00000 -0.03867 2.56617 R24 2.60316 -0.00244 -0.04243 0.00000 -0.04331 2.55985 R25 2.02740 0.00066 0.00214 0.00000 0.00204 2.02944 R26 2.00631 -0.00072 -0.04631 0.00000 -0.04539 1.96092 R27 2.02689 0.00049 0.00117 0.00000 0.00102 2.02791 R28 2.00553 -0.00060 -0.04784 0.00000 -0.04691 1.95862 A1 2.06436 0.00049 0.01475 0.00000 0.01396 2.07832 A2 2.06438 0.00052 0.01525 0.00000 0.01447 2.07885 A3 1.69021 -0.00104 -0.00969 0.00000 -0.00975 1.68046 A4 1.70053 -0.00109 -0.01072 0.00000 -0.01070 1.68983 A5 2.15407 -0.00104 -0.03074 0.00000 -0.03140 2.12267 A6 1.95726 -0.00085 -0.04585 0.00000 -0.04552 1.91174 A7 1.96590 -0.00098 -0.05084 0.00000 -0.05069 1.91520 A8 1.07383 -0.00198 -0.06099 0.00000 -0.05901 1.01482 A9 2.10735 -0.00046 -0.02397 0.00000 -0.02688 2.08047 A10 2.12652 0.00108 0.02489 0.00000 0.01758 2.14409 A11 1.74215 -0.00014 0.01367 0.00000 0.01340 1.75555 A12 2.15667 0.00001 0.01255 0.00000 0.01237 2.16904 A13 2.04761 -0.00088 -0.00435 0.00000 -0.00502 2.04259 A14 1.51528 0.00027 0.01759 0.00000 0.01893 1.53421 A15 1.46500 0.00044 0.01567 0.00000 0.01600 1.48100 A16 1.07879 0.00346 0.07612 0.00000 0.07847 1.15726 A17 1.76674 0.00350 0.06939 0.00000 0.07007 1.83681 A18 0.76112 -0.00050 -0.01844 0.00000 -0.01836 0.74276 A19 1.63525 -0.00378 -0.07267 0.00000 -0.07366 1.56158 A20 2.10624 -0.00045 -0.02560 0.00000 -0.02835 2.07788 A21 2.12782 0.00128 0.02767 0.00000 0.01967 2.14749 A22 1.73343 0.00019 0.02139 0.00000 0.02120 1.75463 A23 2.14939 0.00025 0.01916 0.00000 0.01901 2.16840 A24 2.04740 -0.00109 -0.00550 0.00000 -0.00569 2.04171 A25 1.53787 -0.00010 0.01108 0.00000 0.01235 1.55022 A26 1.47555 0.00007 0.00750 0.00000 0.00810 1.48365 A27 1.06064 0.00353 0.07823 0.00000 0.08024 1.14088 A28 1.75688 0.00349 0.07017 0.00000 0.07060 1.82748 A29 0.76398 -0.00062 -0.01987 0.00000 -0.01967 0.74431 A30 1.63250 -0.00380 -0.07315 0.00000 -0.07408 1.55842 A31 1.07176 -0.00196 -0.06067 0.00000 -0.05871 1.01305 A32 1.69345 -0.00110 -0.01027 0.00000 -0.01024 1.68320 A33 1.95395 -0.00072 -0.04503 0.00000 -0.04472 1.90923 A34 1.70173 -0.00105 -0.01052 0.00000 -0.01064 1.69109 A35 1.96544 -0.00108 -0.05072 0.00000 -0.05055 1.91489 A36 2.06424 0.00050 0.01450 0.00000 0.01375 2.07798 A37 2.06435 0.00049 0.01518 0.00000 0.01443 2.07878 A38 2.15423 -0.00102 -0.03041 0.00000 -0.03111 2.12312 A39 1.72979 0.00022 0.02087 0.00000 0.02065 1.75045 A40 0.76470 -0.00057 -0.02046 0.00000 -0.02023 0.74447 A41 2.14768 0.00029 0.01813 0.00000 0.01794 2.16562 A42 1.52766 0.00002 0.01244 0.00000 0.01371 1.54137 A43 1.07417 0.00355 0.07776 0.00000 0.07980 1.15397 A44 1.48084 0.00013 0.00903 0.00000 0.00955 1.49039 A45 1.76479 0.00357 0.06955 0.00000 0.07006 1.83485 A46 2.10717 -0.00051 -0.02432 0.00000 -0.02701 2.08016 A47 2.12733 0.00122 0.02653 0.00000 0.01851 2.14585 A48 2.04693 -0.00098 -0.00570 0.00000 -0.00610 2.04083 A49 1.63584 -0.00384 -0.07318 0.00000 -0.07412 1.56172 A50 1.74801 -0.00019 0.01316 0.00000 0.01288 1.76089 A51 0.76073 -0.00056 -0.01785 0.00000 -0.01781 0.74292 A52 2.16118 -0.00005 0.01250 0.00000 0.01229 2.17347 A53 1.52773 0.00013 0.01589 0.00000 0.01722 1.54495 A54 1.05947 0.00347 0.07728 0.00000 0.07969 1.13916 A55 1.46289 0.00037 0.01383 0.00000 0.01415 1.47705 A56 1.75271 0.00345 0.07092 0.00000 0.07161 1.82432 A57 2.10651 -0.00040 -0.02506 0.00000 -0.02794 2.07857 A58 2.12704 0.00114 0.02611 0.00000 0.01882 2.14587 A59 2.04797 -0.00100 -0.00438 0.00000 -0.00481 2.04316 A60 1.63702 -0.00379 -0.07343 0.00000 -0.07444 1.56259 D1 0.02481 0.00171 0.04969 0.00000 0.04900 0.07381 D2 3.10177 -0.00330 -0.08088 0.00000 -0.08365 3.01812 D3 -1.85105 0.00143 0.03309 0.00000 0.03501 -1.81603 D4 -1.86875 0.00172 0.03454 0.00000 0.03521 -1.83354 D5 3.13654 0.00057 -0.00890 0.00000 -0.00979 3.12674 D6 -0.06969 -0.00445 -0.13947 0.00000 -0.14244 -0.21213 D7 1.26068 0.00029 -0.02550 0.00000 -0.02378 1.23690 D8 1.24297 0.00058 -0.02405 0.00000 -0.02358 1.21939 D9 1.98271 -0.00004 0.01096 0.00000 0.01038 1.99310 D10 -1.22352 -0.00505 -0.11961 0.00000 -0.12226 -1.34578 D11 0.10685 -0.00032 -0.00564 0.00000 -0.00360 0.10326 D12 0.08915 -0.00003 -0.00419 0.00000 -0.00340 0.08574 D13 -0.02437 -0.00158 -0.04888 0.00000 -0.04825 -0.07263 D14 -3.10128 0.00335 0.08185 0.00000 0.08484 -3.01643 D15 1.86781 -0.00157 -0.03752 0.00000 -0.03974 1.82807 D16 1.89523 -0.00192 -0.03894 0.00000 -0.03987 1.85536 D17 -3.13609 -0.00044 0.00971 0.00000 0.01056 -3.12553 D18 0.07019 0.00449 0.14045 0.00000 0.14366 0.21384 D19 -1.24391 -0.00043 0.02107 0.00000 0.01908 -1.22483 D20 -1.21649 -0.00078 0.01965 0.00000 0.01895 -1.19755 D21 -1.97519 0.00018 -0.00815 0.00000 -0.00752 -1.98271 D22 1.23109 0.00511 0.12258 0.00000 0.12558 1.35667 D23 -0.08301 0.00019 0.00320 0.00000 0.00100 -0.08201 D24 -0.05558 -0.00016 0.00178 0.00000 0.00086 -0.05472 D25 -3.11057 -0.00067 -0.02271 0.00000 -0.02121 -3.13178 D26 -0.93684 -0.00111 -0.03345 0.00000 -0.03042 -0.96726 D27 -1.45653 -0.00151 -0.03459 0.00000 -0.03216 -1.48869 D28 3.09462 0.00071 0.02383 0.00000 0.02241 3.11703 D29 0.91864 0.00115 0.03381 0.00000 0.03103 0.94967 D30 1.45786 0.00151 0.03524 0.00000 0.03288 1.49074 D31 1.06873 0.00334 0.10037 0.00000 0.10203 1.17076 D32 -2.13538 -0.00150 -0.02593 0.00000 -0.02872 -2.16410 D33 -0.91972 0.00213 0.06129 0.00000 0.05432 -0.86540 D34 -0.58323 0.00064 0.02676 0.00000 0.02460 -0.55863 D35 -0.94456 -0.00104 -0.02021 0.00000 -0.02059 -0.96515 D36 -1.45996 -0.00149 -0.03460 0.00000 -0.03238 -1.49234 D37 -3.11348 -0.00073 -0.02306 0.00000 -0.02164 -3.13512 D38 -0.94304 -0.00110 -0.03113 0.00000 -0.02850 -0.97154 D39 -1.05333 -0.00362 -0.10805 0.00000 -0.11026 -1.16359 D40 2.15087 0.00113 0.01847 0.00000 0.02110 2.17197 D41 0.91781 -0.00220 -0.06187 0.00000 -0.05482 0.86300 D42 0.59179 -0.00054 -0.02528 0.00000 -0.02328 0.56851 D43 0.92201 0.00112 0.02215 0.00000 0.02276 0.94477 D44 1.45804 0.00151 0.03464 0.00000 0.03209 1.49013 D45 3.09765 0.00063 0.02256 0.00000 0.02107 3.11872 D46 0.91745 0.00116 0.03563 0.00000 0.03241 0.94986 D47 0.10490 -0.00025 -0.00583 0.00000 -0.00356 0.10134 D48 0.08686 0.00006 -0.00438 0.00000 -0.00346 0.08339 D49 1.99079 -0.00012 0.00783 0.00000 0.00732 1.99811 D50 -1.21609 -0.00524 -0.12404 0.00000 -0.12680 -1.34289 D51 -1.86066 0.00162 0.03688 0.00000 0.03900 -1.82166 D52 -1.87870 0.00193 0.03832 0.00000 0.03909 -1.83961 D53 0.02523 0.00175 0.05053 0.00000 0.04988 0.07511 D54 3.10154 -0.00337 -0.08134 0.00000 -0.08424 3.01730 D55 1.25129 0.00049 -0.02128 0.00000 -0.01935 1.23194 D56 1.23324 0.00080 -0.01983 0.00000 -0.01925 1.21399 D57 3.13717 0.00062 -0.00762 0.00000 -0.00847 3.12870 D58 -0.06970 -0.00450 -0.13949 0.00000 -0.14259 -0.21229 D59 -0.08252 0.00026 0.00294 0.00000 0.00095 -0.08157 D60 -0.05452 -0.00008 0.00140 0.00000 0.00062 -0.05390 D61 -1.96960 0.00014 -0.01011 0.00000 -0.00943 -1.97903 D62 1.23563 0.00495 0.11852 0.00000 0.12140 1.35703 D63 1.86366 -0.00140 -0.03394 0.00000 -0.03595 1.82771 D64 1.89165 -0.00174 -0.03548 0.00000 -0.03628 1.85538 D65 -0.02342 -0.00152 -0.04699 0.00000 -0.04633 -0.06976 D66 -3.10138 0.00330 0.08164 0.00000 0.08450 -3.01688 D67 -1.24828 -0.00027 0.02421 0.00000 0.02243 -1.22585 D68 -1.22029 -0.00061 0.02267 0.00000 0.02211 -1.19818 D69 -3.13537 -0.00039 0.01117 0.00000 0.01205 -3.12331 D70 0.06986 0.00443 0.13979 0.00000 0.14289 0.21275 D71 -0.91932 0.00210 0.06098 0.00000 0.05406 -0.86526 D72 -0.57976 0.00050 0.02463 0.00000 0.02262 -0.55714 D73 1.05586 0.00364 0.10700 0.00000 0.10897 1.16483 D74 -2.14886 -0.00130 -0.02052 0.00000 -0.02311 -2.17197 D75 0.92201 -0.00229 -0.06404 0.00000 -0.05670 0.86532 D76 0.59722 -0.00072 -0.02860 0.00000 -0.02628 0.57094 D77 -1.06334 -0.00334 -0.10170 0.00000 -0.10350 -1.16685 D78 2.13985 0.00130 0.02280 0.00000 0.02568 2.16553 Item Value Threshold Converged? Maximum Force 0.007703 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.167411 0.001800 NO RMS Displacement 0.031393 0.001200 NO Predicted change in Energy=-1.536225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129650 1.780539 0.019469 2 1 0 0.022541 0.708589 -0.001087 3 6 0 -0.983396 2.555294 -0.019862 4 1 0 -1.948432 2.086559 -0.001498 5 1 0 -0.956944 3.584551 0.103816 6 6 0 1.372622 2.319879 -0.018379 7 1 0 2.225259 1.667027 0.000103 8 1 0 1.553346 3.333819 0.106528 9 6 0 0.320790 3.797619 -2.142944 10 1 0 0.418530 4.870490 -2.125124 11 6 0 -0.920311 3.247680 -2.107127 12 1 0 -1.779371 3.891670 -2.132213 13 1 0 -1.091035 2.231440 -2.229111 14 6 0 1.438354 3.033354 -2.099007 15 1 0 2.398709 3.512021 -2.112766 16 1 0 1.422622 2.004185 -2.220696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077484 0.000000 3 C 1.356711 2.102994 0.000000 4 H 2.100599 2.404899 1.073007 0.000000 5 H 2.107667 3.039992 1.036998 1.799478 0.000000 6 C 1.355469 2.102206 2.367751 3.329283 2.653526 7 H 2.098770 2.402201 3.329397 4.194724 3.716728 8 H 2.108831 3.040852 2.656527 3.718841 2.522782 9 C 2.963304 3.770757 2.784196 3.558495 2.593440 10 H 3.772337 4.689324 3.428944 4.226413 2.917832 11 C 2.788786 3.430941 2.200011 2.615130 2.236759 12 H 3.568049 4.233272 2.623262 2.797669 2.402194 13 H 2.597979 2.919455 2.235452 2.391313 2.700266 14 C 2.787506 3.436615 3.227422 4.094665 3.300560 15 H 3.562735 4.238466 4.090747 5.038555 4.022301 16 H 2.596176 2.926681 3.307010 4.036785 3.682831 6 7 8 9 10 6 C 0.000000 7 H 1.074033 0.000000 8 H 1.037467 1.800275 0.000000 9 C 2.793535 3.571984 2.606612 0.000000 10 H 3.443005 4.247710 2.937590 1.077461 0.000000 11 C 3.237471 4.102864 3.320642 1.357957 2.103885 12 H 4.107783 5.053006 4.053414 2.102294 2.406015 13 H 3.311307 4.035562 3.696376 2.110353 3.042069 14 C 2.200540 2.625325 2.228876 1.354614 2.101379 15 H 2.619258 2.810392 2.381525 2.097671 2.401396 16 H 2.225390 2.385340 2.683466 2.106297 3.038592 11 12 13 14 15 11 C 0.000000 12 H 1.073936 0.000000 13 H 1.037675 1.799877 0.000000 14 C 2.368396 3.330400 2.656652 0.000000 15 H 3.329535 4.195339 3.719104 1.073124 0.000000 16 H 2.654904 3.717955 2.523923 1.036458 1.799435 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 1.460287 -0.020260 -0.248263 2 1 0 2.037643 -0.034354 -1.157896 3 6 0 1.044518 -1.195497 0.287106 4 1 0 1.355805 -2.116671 -0.166638 5 1 0 0.579819 -1.259113 1.211970 6 6 0 1.082971 1.171910 0.274864 7 1 0 1.424443 2.077421 -0.190961 8 1 0 0.621680 1.263291 1.199633 9 6 0 -1.460979 0.018041 0.247631 10 1 0 -2.040756 0.022749 1.155793 11 6 0 -1.079593 -1.171331 -0.285272 12 1 0 -1.421440 -2.082412 0.169053 13 1 0 -0.614991 -1.252582 -1.209563 14 6 0 -1.047323 1.196827 -0.276136 15 1 0 -1.360056 2.112435 0.188034 16 1 0 -0.581435 1.271096 -1.199000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7987885 3.6864208 2.3542976 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 231.1259233597 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) = -231.586379234 A.U. after 13 cycles Convg = 0.2990D-08 -V/T = 1.9996 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 -0.001298446 -0.010332619 0.020081497 2 1 0.000198168 0.001658290 -0.002971866 3 6 -0.023726826 -0.008196125 -0.020352423 4 1 -0.002600431 0.003109636 0.002010326 5 1 0.000586171 0.023179893 0.023456100 6 6 0.021632186 -0.013045373 -0.018190457 7 1 0.002759954 0.003104249 0.001404800 8 1 0.003730414 0.022331536 0.023484210 9 6 -0.000753016 0.010383686 -0.020033334 10 1 -0.000237766 -0.001630168 0.003008013 11 6 -0.020884935 0.012732803 0.020126149 12 1 -0.002553059 -0.002881856 -0.001557958 13 1 -0.003416062 -0.022338101 -0.023402215 14 6 0.024119598 0.008768525 0.018469817 15 1 0.002706460 -0.003303998 -0.001792437 16 1 -0.000262409 -0.023540379 -0.023740222 ------------------------------------------------------------------- Cartesian Forces: Max 0.024119598 RMS 0.014044466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020866404 RMS 0.005149945 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 --- 0.01400 0.02884 0.03164 0.03539 0.03632 Eigenvalues --- 0.03912 0.04223 0.04252 0.04415 0.04708 Eigenvalues --- 0.04907 0.05009 0.05078 0.05529 0.05951 Eigenvalues --- 0.06830 0.07067 0.08024 0.10901 0.10933 Eigenvalues --- 0.11068 0.11076 0.12775 0.13585 0.13622 Eigenvalues --- 0.14684 0.25632 0.28152 0.28773 0.28899 Eigenvalues --- 0.30350 0.30517 0.31177 0.32567 0.35718 Eigenvalues --- 0.36484 0.36536 0.36537 0.40625 0.55776 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.85662659D-02 EMin= 1.40014873D-02 Quartic linear search produced a step of 0.29660. Iteration 1 RMS(Cart)= 0.02398903 RMS(Int)= 0.00158665 Iteration 2 RMS(Cart)= 0.00092891 RMS(Int)= 0.00114114 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00114114 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00002601 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00002844 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00003277 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00003687 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00004022 Iteration 6 RMS(Cart)= 0.00000191 RMS(Int)= 0.00004282 Iteration 7 RMS(Cart)= 0.00000141 RMS(Int)= 0.00004479 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00004627 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00004737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03615 -0.00161 0.00072 -0.00353 -0.00281 2.03334 R2 2.56381 0.02031 -0.01194 0.04109 0.02725 2.59107 R3 2.56147 0.02027 -0.01253 0.04084 0.02643 2.58790 R4 4.90947 0.00815 0.04940 0.10536 0.15589 5.06536 R5 4.90606 0.00857 0.05444 0.11092 0.16639 5.07245 R6 2.02769 0.00052 0.00025 0.00284 0.00305 2.03074 R7 1.95964 0.01980 -0.01372 0.04008 0.02719 1.98683 R8 4.15742 -0.00272 0.00000 0.00000 -0.00004 4.15738 R9 4.95725 -0.00176 0.00329 0.00653 0.00924 4.96648 R10 4.22439 0.00447 0.04975 0.09525 0.14559 4.36999 R11 4.94188 -0.00131 0.00638 0.01199 0.01786 4.95974 R12 4.90089 0.00815 0.05436 0.10985 0.16525 5.06615 R13 4.22686 0.00452 0.04952 0.09488 0.14500 4.37186 R14 2.02963 0.00009 0.00065 0.00183 0.00248 2.03211 R15 1.96053 0.01958 -0.01354 0.03914 0.02645 1.98698 R16 4.15842 -0.00227 0.00000 0.00000 -0.00004 4.15838 R17 4.94968 -0.00118 0.00533 0.01003 0.01484 4.96452 R18 4.20538 0.00476 0.05070 0.09614 0.14745 4.35283 R19 4.96114 -0.00157 0.00247 0.00508 0.00697 4.96811 R20 4.92578 0.00853 0.04840 0.10507 0.15457 5.08035 R21 4.21196 0.00462 0.05031 0.09544 0.14634 4.35831 R22 2.03611 -0.00160 0.00071 -0.00349 -0.00278 2.03333 R23 2.56617 0.01944 -0.01147 0.03906 0.02573 2.59190 R24 2.55985 0.02087 -0.01285 0.04220 0.02747 2.58732 R25 2.02944 0.00021 0.00061 0.00176 0.00239 2.03183 R26 1.96092 0.01955 -0.01346 0.03904 0.02640 1.98732 R27 2.02791 0.00042 0.00030 0.00284 0.00312 2.03103 R28 1.95862 0.02005 -0.01391 0.04062 0.02758 1.98620 A1 2.07832 -0.00035 0.00414 -0.00568 -0.00193 2.07639 A2 2.07885 -0.00034 0.00429 -0.00550 -0.00163 2.07722 A3 1.68046 -0.00235 -0.00289 -0.01656 -0.01885 1.66162 A4 1.68983 -0.00252 -0.00317 -0.01763 -0.02014 1.66969 A5 2.12267 0.00064 -0.00931 0.00909 -0.00076 2.12191 A6 1.91174 0.00317 -0.01350 -0.00279 -0.01720 1.89454 A7 1.91520 0.00302 -0.01504 -0.00545 -0.02141 1.89380 A8 1.01482 0.00483 -0.01750 -0.00924 -0.02724 0.98758 A9 2.08047 0.00312 -0.00797 0.01504 0.00546 2.08593 A10 2.14409 -0.00295 0.00521 -0.01636 -0.01558 2.12852 A11 1.75555 0.00022 0.00397 0.00333 0.00728 1.76282 A12 2.16904 0.00044 0.00367 0.00295 0.00665 2.17568 A13 2.04259 -0.00062 -0.00149 -0.00986 -0.01225 2.03034 A14 1.53421 -0.00175 0.00562 -0.00240 0.00395 1.53816 A15 1.48100 0.00000 0.00475 0.01113 0.01624 1.49724 A16 1.15726 0.00278 0.02327 0.04833 0.07246 1.22972 A17 1.83681 0.00581 0.02078 0.04868 0.06903 1.90583 A18 0.74276 0.00393 -0.00545 0.00120 -0.00481 0.73794 A19 1.56158 -0.00224 -0.02185 -0.04371 -0.06541 1.49617 A20 2.07788 0.00335 -0.00841 0.01544 0.00553 2.08341 A21 2.14749 -0.00322 0.00583 -0.01633 -0.01531 2.13218 A22 1.75463 0.00024 0.00629 0.00576 0.01209 1.76672 A23 2.16840 0.00047 0.00564 0.00526 0.01094 2.17934 A24 2.04171 -0.00055 -0.00169 -0.01023 -0.01254 2.02918 A25 1.55022 -0.00211 0.00366 -0.00640 -0.00205 1.54817 A26 1.48365 -0.00032 0.00240 0.00708 0.00999 1.49364 A27 1.14088 0.00286 0.02380 0.04953 0.07407 1.21495 A28 1.82748 0.00592 0.02094 0.04980 0.07029 1.89777 A29 0.74431 0.00400 -0.00583 0.00112 -0.00524 0.73907 A30 1.55842 -0.00197 -0.02197 -0.04330 -0.06521 1.49321 A31 1.01305 0.00485 -0.01741 -0.00898 -0.02689 0.98616 A32 1.68320 -0.00254 -0.00304 -0.01746 -0.01983 1.66338 A33 1.90923 0.00321 -0.01326 -0.00299 -0.01713 1.89210 A34 1.69109 -0.00235 -0.00315 -0.01693 -0.01950 1.67159 A35 1.91489 0.00304 -0.01499 -0.00480 -0.02074 1.89416 A36 2.07798 -0.00043 0.00408 -0.00602 -0.00233 2.07565 A37 2.07878 -0.00031 0.00428 -0.00515 -0.00126 2.07752 A38 2.12312 0.00068 -0.00923 0.00911 -0.00068 2.12245 A39 1.75045 0.00043 0.00613 0.00611 0.01227 1.76272 A40 0.74447 0.00396 -0.00600 0.00076 -0.00573 0.73874 A41 2.16562 0.00066 0.00532 0.00526 0.01062 2.17624 A42 1.54137 -0.00192 0.00407 -0.00487 -0.00012 1.54124 A43 1.15397 0.00283 0.02367 0.04926 0.07370 1.22767 A44 1.49039 -0.00024 0.00283 0.00787 0.01115 1.50154 A45 1.83485 0.00588 0.02078 0.04925 0.06963 1.90448 A46 2.08016 0.00310 -0.00801 0.01467 0.00513 2.08529 A47 2.14585 -0.00304 0.00549 -0.01645 -0.01578 2.13007 A48 2.04083 -0.00053 -0.00181 -0.00958 -0.01212 2.02870 A49 1.56172 -0.00208 -0.02198 -0.04348 -0.06541 1.49631 A50 1.76089 0.00007 0.00382 0.00287 0.00667 1.76756 A51 0.74292 0.00389 -0.00528 0.00135 -0.00452 0.73840 A52 2.17347 0.00028 0.00364 0.00280 0.00646 2.17993 A53 1.54495 -0.00198 0.00511 -0.00417 0.00167 1.54662 A54 1.13916 0.00288 0.02364 0.04921 0.07370 1.21286 A55 1.47705 -0.00011 0.00420 0.01009 0.01467 1.49172 A56 1.82432 0.00585 0.02124 0.04964 0.07043 1.89476 A57 2.07857 0.00334 -0.00829 0.01555 0.00571 2.08428 A58 2.14587 -0.00315 0.00558 -0.01607 -0.01494 2.13093 A59 2.04316 -0.00061 -0.00143 -0.01037 -0.01257 2.03059 A60 1.56259 -0.00219 -0.02208 -0.04416 -0.06607 1.49651 D1 0.07381 0.00187 0.01453 0.02943 0.04361 0.11742 D2 3.01812 -0.00097 -0.02481 -0.03954 -0.06414 2.95398 D3 -1.81603 -0.00010 0.01039 0.01404 0.02495 -1.79108 D4 -1.83354 0.00121 0.01044 0.01670 0.02707 -1.80647 D5 3.12674 0.00117 -0.00290 0.00157 -0.00190 3.12484 D6 -0.21213 -0.00167 -0.04225 -0.06740 -0.10965 -0.32177 D7 1.23690 -0.00080 -0.00705 -0.01381 -0.02056 1.21635 D8 1.21939 0.00051 -0.00699 -0.01116 -0.01843 1.20096 D9 1.99310 0.00072 0.00308 0.00151 0.00483 1.99793 D10 -1.34578 -0.00212 -0.03626 -0.06746 -0.10291 -1.44869 D11 0.10326 -0.00125 -0.00107 -0.01388 -0.01382 0.08943 D12 0.08574 0.00006 -0.00101 -0.01122 -0.01170 0.07405 D13 -0.07263 -0.00176 -0.01431 -0.02863 -0.04262 -0.11525 D14 -3.01643 0.00084 0.02516 0.03993 0.06491 -2.95152 D15 1.82807 0.00002 -0.01179 -0.01598 -0.02837 1.79970 D16 1.85536 -0.00134 -0.01183 -0.01921 -0.03103 1.82433 D17 -3.12553 -0.00106 0.00313 -0.00076 0.00292 -3.12261 D18 0.21384 0.00153 0.04261 0.06780 0.11046 0.32430 D19 -1.22483 0.00072 0.00566 0.01189 0.01717 -1.20766 D20 -1.19755 -0.00064 0.00562 0.00866 0.01452 -1.18303 D21 -1.98271 -0.00072 -0.00223 -0.00032 -0.00282 -1.98553 D22 1.35667 0.00188 0.03725 0.06824 0.10471 1.46138 D23 -0.08201 0.00107 0.00030 0.01233 0.01143 -0.07058 D24 -0.05472 -0.00030 0.00026 0.00910 0.00877 -0.04595 D25 -3.13178 -0.00308 -0.00629 -0.02090 -0.02698 3.12442 D26 -0.96726 -0.00352 -0.00902 -0.03754 -0.04538 -1.01265 D27 -1.48869 -0.00429 -0.00954 -0.03211 -0.04055 -1.52925 D28 3.11703 0.00307 0.00665 0.02095 0.02740 -3.13875 D29 0.94967 0.00353 0.00920 0.03743 0.04559 0.99526 D30 1.49074 0.00388 0.00975 0.03043 0.03915 1.52989 D31 1.17076 -0.00139 0.03026 0.03856 0.06728 1.23805 D32 -2.16410 -0.00377 -0.00852 -0.02634 -0.03534 -2.19944 D33 -0.86540 -0.00381 0.01611 0.00802 0.02079 -0.84460 D34 -0.55863 -0.00093 0.00730 0.00901 0.01556 -0.54307 D35 -0.96515 0.00087 -0.00611 0.01346 0.00706 -0.95809 D36 -1.49234 -0.00393 -0.00960 -0.03073 -0.03935 -1.53169 D37 -3.13512 -0.00306 -0.00642 -0.02090 -0.02714 3.12092 D38 -0.97154 -0.00347 -0.00845 -0.03655 -0.04403 -1.01557 D39 -1.16359 0.00161 -0.03270 -0.04092 -0.07219 -1.23578 D40 2.17197 0.00373 0.00626 0.02357 0.03029 2.20225 D41 0.86300 0.00423 -0.01626 -0.00669 -0.01964 0.84335 D42 0.56851 0.00119 -0.00690 -0.00756 -0.01371 0.55480 D43 0.94477 -0.00091 0.00675 -0.01271 -0.00563 0.93915 D44 1.49013 0.00423 0.00952 0.03147 0.03985 1.52998 D45 3.11872 0.00310 0.00625 0.02054 0.02657 -3.13790 D46 0.94986 0.00360 0.00961 0.03796 0.04631 0.99617 D47 0.10134 -0.00105 -0.00106 -0.01300 -0.01285 0.08849 D48 0.08339 0.00026 -0.00103 -0.01017 -0.01061 0.07278 D49 1.99811 0.00084 0.00217 0.00055 0.00302 2.00112 D50 -1.34289 -0.00208 -0.03761 -0.06889 -0.10565 -1.44854 D51 -1.82166 0.00001 0.01157 0.01576 0.02789 -1.79377 D52 -1.83961 0.00133 0.01160 0.01860 0.03013 -1.80948 D53 0.07511 0.00191 0.01479 0.02931 0.04376 0.11887 D54 3.01730 -0.00101 -0.02499 -0.04013 -0.06491 2.95239 D55 1.23194 -0.00066 -0.00574 -0.01191 -0.01729 1.21464 D56 1.21399 0.00065 -0.00571 -0.00908 -0.01506 1.19893 D57 3.12870 0.00123 -0.00251 0.00164 -0.00143 3.12728 D58 -0.21229 -0.00169 -0.04229 -0.06780 -0.11009 -0.32239 D59 -0.08157 0.00123 0.00028 0.01272 0.01190 -0.06967 D60 -0.05390 -0.00016 0.00018 0.00948 0.00914 -0.04475 D61 -1.97903 -0.00061 -0.00280 -0.00132 -0.00433 -1.98337 D62 1.35703 0.00197 0.03601 0.06697 0.10225 1.45927 D63 1.82771 0.00010 -0.01066 -0.01466 -0.02589 1.80182 D64 1.85538 -0.00128 -0.01076 -0.01790 -0.02864 1.82673 D65 -0.06976 -0.00173 -0.01374 -0.02871 -0.04212 -0.11188 D66 -3.01688 0.00085 0.02506 0.03958 0.06446 -2.95242 D67 -1.22585 0.00079 0.00665 0.01307 0.01940 -1.20645 D68 -1.19818 -0.00060 0.00656 0.00983 0.01664 -1.18154 D69 -3.12331 -0.00105 0.00357 -0.00098 0.00317 -3.12015 D70 0.21275 0.00153 0.04238 0.06731 0.10974 0.32249 D71 -0.86526 -0.00403 0.01603 0.00733 0.02007 -0.84519 D72 -0.55714 -0.00111 0.00671 0.00794 0.01391 -0.54323 D73 1.16483 -0.00127 0.03232 0.04135 0.07214 1.23697 D74 -2.17197 -0.00374 -0.00685 -0.02401 -0.03136 -2.20333 D75 0.86532 0.00405 -0.01682 -0.00774 -0.02107 0.84425 D76 0.57094 0.00105 -0.00779 -0.00879 -0.01574 0.55520 D77 -1.16685 0.00168 -0.03070 -0.03855 -0.06776 -1.23460 D78 2.16553 0.00378 0.00762 0.02572 0.03382 2.19935 Item Value Threshold Converged? Maximum Force 0.020632 0.000450 NO RMS Force 0.005153 0.000300 NO Maximum Displacement 0.144371 0.001800 NO RMS Displacement 0.023967 0.001200 NO Predicted change in Energy=-1.237882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128223 1.779369 0.038510 2 1 0 0.021900 0.709239 0.002593 3 6 0 -0.997098 2.560756 -0.017100 4 1 0 -1.965883 2.096778 0.014401 5 1 0 -0.967904 3.593207 0.179384 6 6 0 1.383246 2.324471 -0.017980 7 1 0 2.241294 1.676943 0.010900 8 1 0 1.561131 3.341689 0.180000 9 6 0 0.322151 3.798720 -2.161702 10 1 0 0.419020 4.869819 -2.128209 11 6 0 -0.931024 3.243915 -2.107288 12 1 0 -1.794736 3.883244 -2.143593 13 1 0 -1.098799 2.224301 -2.302728 14 6 0 1.451663 3.027204 -2.102151 15 1 0 2.416263 3.500513 -2.127840 16 1 0 1.433485 1.994547 -2.297094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075999 0.000000 3 C 1.371133 2.113495 0.000000 4 H 2.118162 2.424188 1.074623 0.000000 5 H 2.123993 3.054216 1.051386 1.806234 0.000000 6 C 1.369456 2.112501 2.392043 3.357017 2.678908 7 H 2.115732 2.421204 3.356946 4.228074 3.741578 8 H 2.124638 3.054587 2.682022 3.743937 2.541512 9 C 2.992711 3.784074 2.805760 3.587079 2.680889 10 H 3.785514 4.691316 3.434231 4.238903 2.979645 11 C 2.805592 3.432819 2.199990 2.624580 2.313489 12 H 3.589657 4.240352 2.628150 2.806723 2.482739 13 H 2.680474 2.977563 2.312497 2.477334 2.837589 14 C 2.809095 3.441966 3.249837 4.126149 3.373435 15 H 3.590339 4.250051 4.121820 5.075715 4.096885 16 H 2.684223 2.988837 3.380340 4.112076 3.802016 6 7 8 9 10 6 C 0.000000 7 H 1.075347 0.000000 8 H 1.051462 1.806266 0.000000 9 C 2.809783 3.592387 2.688405 0.000000 10 H 3.444067 4.253343 2.994567 1.075992 0.000000 11 C 3.250605 4.123799 3.384093 1.371575 2.113438 12 H 4.128871 5.079285 4.117549 2.118651 2.423691 13 H 3.375005 4.099840 3.806274 2.125507 3.054995 14 C 2.200519 2.629012 2.306317 1.369152 2.112406 15 H 2.627111 2.816066 2.466293 2.115509 2.421566 16 H 2.303418 2.465818 2.822602 2.123307 3.053662 11 12 13 14 15 11 C 0.000000 12 H 1.075201 0.000000 13 H 1.051645 1.806030 0.000000 14 C 2.392527 3.357622 2.681368 0.000000 15 H 3.357171 4.228386 3.743656 1.074772 0.000000 16 H 2.681017 3.743280 2.542692 1.051054 1.806220 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 1.473979 -0.004105 -0.256872 2 1 0 2.026373 -0.009987 -1.180235 3 6 0 1.061995 -1.197449 0.278110 4 1 0 1.387201 -2.118686 -0.169525 5 1 0 0.668746 -1.264954 1.250843 6 6 0 1.069696 1.194559 0.267693 7 1 0 1.400366 2.109314 -0.190839 8 1 0 0.678486 1.276517 1.240221 9 6 0 -1.474397 0.001939 0.256317 10 1 0 -2.028879 -0.001681 1.178431 11 6 0 -1.066717 -1.193978 -0.277347 12 1 0 -1.398923 -2.113601 0.169854 13 1 0 -0.672585 -1.265647 -1.249706 14 6 0 -1.064635 1.198530 -0.267939 15 1 0 -1.389780 2.114725 0.190322 16 1 0 -0.670530 1.277022 -1.239141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7017105 3.6368739 2.3195062 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 229.0996675316 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) = -231.601583772 A.U. after 12 cycles Convg = 0.7274D-08 -V/T = 2.0009 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 -0.000423333 0.001180682 0.011528861 2 1 0.000107136 0.000767369 -0.003401726 3 6 -0.010756213 -0.002315869 -0.017116160 4 1 -0.000774842 0.002314632 0.000775570 5 1 0.000640346 0.011424302 0.016338894 6 6 0.010815672 -0.004836839 -0.015175416 7 1 0.000979116 0.002535439 0.000469732 8 1 0.001379008 0.011178713 0.016414604 9 6 -0.001152769 -0.001021149 -0.011536943 10 1 -0.000025937 -0.000758416 0.003443487 11 6 -0.010183222 0.004508405 0.016809366 12 1 -0.000859114 -0.002315263 -0.000534723 13 1 -0.001274367 -0.011162336 -0.016314869 14 6 0.011247059 0.002572484 0.015590296 15 1 0.000823520 -0.002509721 -0.000669599 16 1 -0.000542059 -0.011562434 -0.016621377 ------------------------------------------------------------------- Cartesian Forces: Max 0.017116160 RMS 0.008523034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009544782 RMS 0.002605842 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.52D-02 DEPred=-1.24D-02 R= 1.23D+00 SS= 1.41D+00 RLast= 6.56D-01 DXNew= 8.4853D-01 1.9683D+00 Trust test= 1.23D+00 RLast= 6.56D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.950 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.85348. Iteration 1 RMS(Cart)= 0.03751490 RMS(Int)= 0.01776955 Iteration 2 RMS(Cart)= 0.00958939 RMS(Int)= 0.00465476 Iteration 3 RMS(Cart)= 0.00006347 RMS(Int)= 0.00465389 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00465389 Iteration 1 RMS(Cart)= 0.00018437 RMS(Int)= 0.00052947 Iteration 2 RMS(Cart)= 0.00013467 RMS(Int)= 0.00057926 Iteration 3 RMS(Cart)= 0.00009838 RMS(Int)= 0.00066756 Iteration 4 RMS(Cart)= 0.00007187 RMS(Int)= 0.00075052 Iteration 5 RMS(Cart)= 0.00005250 RMS(Int)= 0.00081797 Iteration 6 RMS(Cart)= 0.00003835 RMS(Int)= 0.00087004 Iteration 7 RMS(Cart)= 0.00002802 RMS(Int)= 0.00090931 Iteration 8 RMS(Cart)= 0.00002047 RMS(Int)= 0.00093856 Iteration 9 RMS(Cart)= 0.00001495 RMS(Int)= 0.00096021 Iteration 10 RMS(Cart)= 0.00001092 RMS(Int)= 0.00097616 Iteration 11 RMS(Cart)= 0.00000798 RMS(Int)= 0.00098788 Iteration 12 RMS(Cart)= 0.00000583 RMS(Int)= 0.00099648 Iteration 13 RMS(Cart)= 0.00000426 RMS(Int)= 0.00100278 Iteration 14 RMS(Cart)= 0.00000311 RMS(Int)= 0.00100739 Iteration 15 RMS(Cart)= 0.00000227 RMS(Int)= 0.00101077 Iteration 16 RMS(Cart)= 0.00000166 RMS(Int)= 0.00101324 Iteration 17 RMS(Cart)= 0.00000121 RMS(Int)= 0.00101504 Iteration 18 RMS(Cart)= 0.00000089 RMS(Int)= 0.00101636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00066 -0.00520 0.00000 -0.00520 2.02814 R2 2.59107 0.00811 0.05051 0.00000 0.04093 2.63200 R3 2.58790 0.00839 0.04899 0.00000 0.03943 2.62732 R4 5.06536 0.00361 0.28895 0.00000 0.29718 5.36254 R5 5.07245 0.00384 0.30839 0.00000 0.31645 5.38890 R6 2.03074 0.00056 0.00566 0.00000 0.00572 2.03646 R7 1.98683 0.00948 0.05039 0.00000 0.05213 2.03896 R8 4.15738 -0.00347 -0.00007 0.00000 0.00000 4.15738 R9 4.96648 -0.00240 0.01712 0.00000 0.01538 4.98186 R10 4.36999 0.00315 0.26985 0.00000 0.27602 4.64601 R11 4.95974 -0.00220 0.03310 0.00000 0.03171 4.99145 R12 5.06615 0.00356 0.30629 0.00000 0.31436 5.38050 R13 4.37186 0.00317 0.26875 0.00000 0.27471 4.64657 R14 2.03211 0.00018 0.00460 0.00000 0.00488 2.03699 R15 1.98698 0.00939 0.04902 0.00000 0.05069 2.03766 R16 4.15838 -0.00311 -0.00007 0.00000 0.00000 4.15838 R17 4.96452 -0.00208 0.02750 0.00000 0.02615 4.99067 R18 4.35283 0.00343 0.27330 0.00000 0.27943 4.63226 R19 4.96811 -0.00225 0.01292 0.00000 0.01119 4.97930 R20 5.08035 0.00386 0.28648 0.00000 0.29464 5.37499 R21 4.35831 0.00335 0.27124 0.00000 0.27753 4.63584 R22 2.03333 -0.00065 -0.00515 0.00000 -0.00515 2.02818 R23 2.59190 0.00782 0.04770 0.00000 0.03827 2.63017 R24 2.58732 0.00859 0.05092 0.00000 0.04132 2.62864 R25 2.03183 0.00031 0.00443 0.00000 0.00476 2.03659 R26 1.98732 0.00938 0.04893 0.00000 0.05061 2.03793 R27 2.03103 0.00044 0.00577 0.00000 0.00585 2.03688 R28 1.98620 0.00954 0.05112 0.00000 0.05295 2.03915 A1 2.07639 -0.00057 -0.00358 0.00000 -0.00472 2.07166 A2 2.07722 -0.00061 -0.00303 0.00000 -0.00426 2.07296 A3 1.66162 -0.00205 -0.03493 0.00000 -0.03131 1.63031 A4 1.66969 -0.00211 -0.03732 0.00000 -0.03344 1.63624 A5 2.12191 0.00115 -0.00141 0.00000 -0.00393 2.11797 A6 1.89454 0.00206 -0.03187 0.00000 -0.03686 1.85769 A7 1.89380 0.00207 -0.03968 0.00000 -0.04456 1.84923 A8 0.98758 0.00217 -0.05049 0.00000 -0.05435 0.93323 A9 2.08593 0.00167 0.01012 0.00000 0.00433 2.09026 A10 2.12852 -0.00162 -0.02888 0.00000 -0.04317 2.08534 A11 1.76282 -0.00031 0.01349 0.00000 0.01369 1.77652 A12 2.17568 -0.00005 0.01232 0.00000 0.01276 2.18844 A13 2.03034 -0.00066 -0.02270 0.00000 -0.02674 2.00360 A14 1.53816 -0.00068 0.00732 0.00000 0.00972 1.54789 A15 1.49724 0.00004 0.03010 0.00000 0.03126 1.52850 A16 1.22972 0.00224 0.13431 0.00000 0.13630 1.36601 A17 1.90583 0.00389 0.12794 0.00000 0.12474 2.03057 A18 0.73794 0.00191 -0.00892 0.00000 -0.01228 0.72566 A19 1.49617 -0.00255 -0.12124 0.00000 -0.11965 1.37652 A20 2.08341 0.00189 0.01025 0.00000 0.00482 2.08823 A21 2.13218 -0.00184 -0.02838 0.00000 -0.04384 2.08834 A22 1.76672 -0.00045 0.02241 0.00000 0.02291 1.78964 A23 2.17934 -0.00017 0.02027 0.00000 0.02081 2.20015 A24 2.02918 -0.00060 -0.02324 0.00000 -0.02637 2.00281 A25 1.54817 -0.00087 -0.00381 0.00000 -0.00160 1.54656 A26 1.49364 -0.00005 0.01852 0.00000 0.02012 1.51376 A27 1.21495 0.00231 0.13729 0.00000 0.13907 1.35402 A28 1.89777 0.00390 0.13028 0.00000 0.12729 2.02506 A29 0.73907 0.00190 -0.00971 0.00000 -0.01293 0.72614 A30 1.49321 -0.00237 -0.12087 0.00000 -0.11985 1.37336 A31 0.98616 0.00218 -0.04984 0.00000 -0.05368 0.93248 A32 1.66338 -0.00210 -0.03675 0.00000 -0.03288 1.63050 A33 1.89210 0.00210 -0.03176 0.00000 -0.03659 1.85551 A34 1.67159 -0.00206 -0.03615 0.00000 -0.03256 1.63903 A35 1.89416 0.00205 -0.03843 0.00000 -0.04347 1.85069 A36 2.07565 -0.00058 -0.00432 0.00000 -0.00542 2.07024 A37 2.07752 -0.00060 -0.00234 0.00000 -0.00347 2.07405 A38 2.12245 0.00115 -0.00125 0.00000 -0.00386 2.11859 A39 1.76272 -0.00030 0.02274 0.00000 0.02326 1.78598 A40 0.73874 0.00193 -0.01062 0.00000 -0.01366 0.72508 A41 2.17624 0.00000 0.01969 0.00000 0.02027 2.19651 A42 1.54124 -0.00073 -0.00023 0.00000 0.00196 1.54320 A43 1.22767 0.00227 0.13660 0.00000 0.13843 1.36610 A44 1.50154 -0.00004 0.02066 0.00000 0.02205 1.52358 A45 1.90448 0.00392 0.12905 0.00000 0.12622 2.03070 A46 2.08529 0.00166 0.00952 0.00000 0.00395 2.08925 A47 2.13007 -0.00170 -0.02924 0.00000 -0.04471 2.08536 A48 2.02870 -0.00057 -0.02247 0.00000 -0.02603 2.00268 A49 1.49631 -0.00247 -0.12124 0.00000 -0.12020 1.37611 A50 1.76756 -0.00044 0.01237 0.00000 0.01261 1.78017 A51 0.73840 0.00186 -0.00838 0.00000 -0.01183 0.72658 A52 2.17993 -0.00020 0.01197 0.00000 0.01239 2.19232 A53 1.54662 -0.00084 0.00310 0.00000 0.00550 1.55212 A54 1.21286 0.00233 0.13660 0.00000 0.13851 1.35137 A55 1.49172 0.00001 0.02719 0.00000 0.02847 1.52018 A56 1.89476 0.00389 0.13054 0.00000 0.12726 2.02201 A57 2.08428 0.00188 0.01058 0.00000 0.00504 2.08932 A58 2.13093 -0.00175 -0.02769 0.00000 -0.04207 2.08887 A59 2.03059 -0.00067 -0.02330 0.00000 -0.02689 2.00369 A60 1.49651 -0.00249 -0.12246 0.00000 -0.12077 1.37574 D1 0.11742 0.00149 0.08083 0.00000 0.07918 0.19659 D2 2.95398 -0.00097 -0.11888 0.00000 -0.11427 2.83971 D3 -1.79108 0.00054 0.04625 0.00000 0.04708 -1.74400 D4 -1.80647 0.00096 0.05018 0.00000 0.04911 -1.75736 D5 3.12484 0.00118 -0.00352 0.00000 -0.00600 3.11884 D6 -0.32177 -0.00127 -0.20322 0.00000 -0.19945 -0.52123 D7 1.21635 0.00023 -0.03810 0.00000 -0.03810 1.17824 D8 1.20096 0.00065 -0.03417 0.00000 -0.03607 1.16488 D9 1.99793 -0.00005 0.00896 0.00000 0.01105 2.00898 D10 -1.44869 -0.00251 -0.19074 0.00000 -0.18240 -1.63109 D11 0.08943 -0.00100 -0.02562 0.00000 -0.02106 0.06838 D12 0.07405 -0.00058 -0.02169 0.00000 -0.01903 0.05502 D13 -0.11525 -0.00137 -0.07900 0.00000 -0.07745 -0.19270 D14 -2.95152 0.00082 0.12032 0.00000 0.11554 -2.83598 D15 1.79970 -0.00053 -0.05258 0.00000 -0.05354 1.74617 D16 1.82433 -0.00100 -0.05751 0.00000 -0.05651 1.76782 D17 -3.12261 -0.00106 0.00542 0.00000 0.00783 -3.11478 D18 0.32430 0.00112 0.20473 0.00000 0.20082 0.52512 D19 -1.20766 -0.00022 0.03183 0.00000 0.03174 -1.17592 D20 -1.18303 -0.00070 0.02690 0.00000 0.02876 -1.15427 D21 -1.98553 0.00011 -0.00523 0.00000 -0.00752 -1.99305 D22 1.46138 0.00229 0.19409 0.00000 0.18547 1.64685 D23 -0.07058 0.00095 0.02119 0.00000 0.01639 -0.05418 D24 -0.04595 0.00047 0.01626 0.00000 0.01342 -0.03253 D25 3.12442 -0.00152 -0.05001 0.00000 -0.05020 3.07422 D26 -1.01265 -0.00246 -0.08412 0.00000 -0.08040 -1.09305 D27 -1.52925 -0.00260 -0.07517 0.00000 -0.07152 -1.60076 D28 -3.13875 0.00151 0.05079 0.00000 0.05112 -3.08763 D29 0.99526 0.00243 0.08451 0.00000 0.08141 1.07667 D30 1.52989 0.00243 0.07256 0.00000 0.06924 1.59913 D31 1.23805 -0.00052 0.12470 0.00000 0.11368 1.35173 D32 -2.19944 -0.00251 -0.06550 0.00000 -0.06524 -2.26468 D33 -0.84460 -0.00171 0.03854 0.00000 0.02869 -0.81592 D34 -0.54307 -0.00067 0.02884 0.00000 0.02692 -0.51615 D35 -0.95809 0.00094 0.01309 0.00000 0.01167 -0.94641 D36 -1.53169 -0.00243 -0.07294 0.00000 -0.06972 -1.60142 D37 3.12092 -0.00145 -0.05030 0.00000 -0.05066 3.07026 D38 -1.01557 -0.00239 -0.08160 0.00000 -0.07866 -1.09423 D39 -1.23578 0.00079 -0.13380 0.00000 -0.12267 -1.35845 D40 2.20225 0.00249 0.05613 0.00000 0.05596 2.25821 D41 0.84335 0.00191 -0.03641 0.00000 -0.02671 0.81664 D42 0.55480 0.00074 -0.02542 0.00000 -0.02330 0.53149 D43 0.93915 -0.00099 -0.01043 0.00000 -0.00901 0.93013 D44 1.52998 0.00258 0.07387 0.00000 0.07016 1.60014 D45 -3.13790 0.00157 0.04924 0.00000 0.04942 -3.08848 D46 0.99617 0.00248 0.08583 0.00000 0.08191 1.07807 D47 0.08849 -0.00094 -0.02382 0.00000 -0.01898 0.06951 D48 0.07278 -0.00051 -0.01967 0.00000 -0.01682 0.05596 D49 2.00112 -0.00002 0.00559 0.00000 0.00791 2.00904 D50 -1.44854 -0.00245 -0.19582 0.00000 -0.18703 -1.63557 D51 -1.79377 0.00056 0.05170 0.00000 0.05255 -1.74122 D52 -1.80948 0.00099 0.05584 0.00000 0.05471 -1.75477 D53 0.11887 0.00148 0.08110 0.00000 0.07945 0.19831 D54 2.95239 -0.00096 -0.12030 0.00000 -0.11549 2.83690 D55 1.21464 0.00025 -0.03205 0.00000 -0.03199 1.18266 D56 1.19893 0.00068 -0.02791 0.00000 -0.02982 1.16911 D57 3.12728 0.00117 -0.00265 0.00000 -0.00509 3.12219 D58 -0.32239 -0.00126 -0.20406 0.00000 -0.20003 -0.52241 D59 -0.06967 0.00098 0.02205 0.00000 0.01754 -0.05213 D60 -0.04475 0.00050 0.01695 0.00000 0.01434 -0.03041 D61 -1.98337 0.00013 -0.00803 0.00000 -0.01004 -1.99341 D62 1.45927 0.00238 0.18951 0.00000 0.18134 1.64061 D63 1.80182 -0.00054 -0.04799 0.00000 -0.04893 1.75289 D64 1.82673 -0.00102 -0.05309 0.00000 -0.05213 1.77461 D65 -0.11188 -0.00139 -0.07807 0.00000 -0.07651 -0.18839 D66 -2.95242 0.00086 0.11947 0.00000 0.11487 -2.83755 D67 -1.20645 -0.00024 0.03595 0.00000 0.03593 -1.17052 D68 -1.18154 -0.00072 0.03085 0.00000 0.03273 -1.14881 D69 -3.12015 -0.00109 0.00587 0.00000 0.00835 -3.11180 D70 0.32249 0.00116 0.20341 0.00000 0.19973 0.52222 D71 -0.84519 -0.00179 0.03720 0.00000 0.02748 -0.81771 D72 -0.54323 -0.00071 0.02579 0.00000 0.02370 -0.51952 D73 1.23697 -0.00052 0.13370 0.00000 0.12234 1.35931 D74 -2.20333 -0.00250 -0.05812 0.00000 -0.05813 -2.26146 D75 0.84425 0.00183 -0.03905 0.00000 -0.02886 0.81539 D76 0.55520 0.00071 -0.02918 0.00000 -0.02698 0.52821 D77 -1.23460 0.00075 -0.12559 0.00000 -0.11466 -1.34926 D78 2.19935 0.00251 0.06268 0.00000 0.06237 2.26172 Item Value Threshold Converged? Maximum Force 0.009572 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.274407 0.001800 NO RMS Displacement 0.044596 0.001200 NO Predicted change in Energy=-9.119176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126068 1.782458 0.077332 2 1 0 0.021163 0.716165 0.015096 3 6 0 -1.017058 2.573238 -0.011001 4 1 0 -1.990563 2.114337 0.043990 5 1 0 -0.980565 3.598557 0.323011 6 6 0 1.397830 2.336364 -0.016457 7 1 0 2.263318 1.695552 0.030722 8 1 0 1.565587 3.347127 0.319571 9 6 0 0.324235 3.795573 -2.199973 10 1 0 0.419583 4.862892 -2.139590 11 6 0 -0.945763 3.233532 -2.108353 12 1 0 -1.815590 3.867350 -2.164519 13 1 0 -1.103157 2.220359 -2.442583 14 6 0 1.470900 3.013397 -2.108959 15 1 0 2.441212 3.480404 -2.155881 16 1 0 1.445733 1.987410 -2.442304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073247 0.000000 3 C 1.392794 2.127747 0.000000 4 H 2.142751 2.450054 1.077648 0.000000 5 H 2.140844 3.066995 1.078969 1.816826 0.000000 6 C 1.390319 2.126324 2.426484 3.396198 2.713878 7 H 2.139524 2.446774 3.396019 4.274467 3.772219 8 H 2.139880 3.065928 2.716292 3.773847 2.558539 9 C 3.045985 3.805409 2.843373 3.635961 2.847239 10 H 3.806569 4.690069 3.440544 4.258095 3.102154 11 C 2.834018 3.432363 2.199990 2.641360 2.458859 12 H 3.625288 4.249041 2.636289 2.825098 2.637674 13 H 2.837733 3.093038 2.458562 2.642305 3.092406 14 C 2.846692 3.448278 3.284068 4.174353 3.502367 15 H 3.637328 4.267410 4.169303 5.132855 4.226987 16 H 2.851681 3.111957 3.509952 4.243336 4.016178 6 7 8 9 10 6 C 0.000000 7 H 1.077931 0.000000 8 H 1.078285 1.816029 0.000000 9 C 2.837188 3.625759 2.844321 0.000000 10 H 3.442093 4.259302 3.107788 1.073269 0.000000 11 C 3.267012 4.152015 3.494939 1.391826 2.126020 12 H 4.157422 5.115983 4.227730 2.141322 2.446982 13 H 3.486328 4.210204 4.002661 2.139534 3.064884 14 C 2.200517 2.634933 2.453181 1.391015 2.127637 15 H 2.640948 2.828175 2.629134 2.140763 2.449188 16 H 2.451284 2.620970 3.080770 2.141479 3.068063 11 12 13 14 15 11 C 0.000000 12 H 1.077719 0.000000 13 H 1.078425 1.815890 0.000000 14 C 2.426669 3.396078 2.714035 0.000000 15 H 3.396292 4.274361 3.772593 1.077869 0.000000 16 H 2.717277 3.774595 2.559513 1.079074 1.817153 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 1.497914 0.028366 -0.274034 2 1 0 2.000554 0.036553 -1.222267 3 6 0 1.096526 -1.193918 0.259618 4 1 0 1.448377 -2.111831 -0.181925 5 1 0 0.852078 -1.260823 1.308401 6 6 0 1.042952 1.231965 0.252603 7 1 0 1.351664 2.161513 -0.197478 8 1 0 0.798432 1.297142 1.300774 9 6 0 -1.497847 -0.030388 0.273677 10 1 0 -2.001923 -0.048219 1.221040 11 6 0 -1.040680 -1.231406 -0.260864 12 1 0 -1.353169 -2.164685 0.178249 13 1 0 -0.794117 -1.285991 -1.309305 14 6 0 -1.098843 1.194545 -0.250973 15 1 0 -1.447742 2.108567 0.201393 16 1 0 -0.854282 1.272794 -1.299051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5693936 3.5463573 2.2638810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9370626368 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) = -231.611826022 A.U. after 13 cycles Convg = 0.4496D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342767 0.013493229 -0.004110602 2 1 -0.000112615 -0.001208913 -0.004445115 3 6 0.006049981 0.007421132 -0.005709410 4 1 0.002008510 0.001177432 -0.001474790 5 1 -0.000209996 -0.005323212 -0.000003177 6 6 -0.002251447 0.007735860 -0.004132826 7 1 -0.001784766 0.001737768 -0.001190427 8 1 -0.000964821 -0.004842133 0.000159569 9 6 -0.001400076 -0.013194551 0.003986145 10 1 0.000395780 0.001179744 0.004495194 11 6 0.002843075 -0.008122092 0.005162630 12 1 0.001762566 -0.001536933 0.001304445 13 1 0.000733134 0.004863238 -0.000036844 14 6 -0.005290513 -0.007580222 0.004814520 15 1 -0.002082640 -0.001368126 0.001365914 16 1 -0.000038938 0.005567779 -0.000185226 ------------------------------------------------------------------- Cartesian Forces: Max 0.013493229 RMS 0.004537085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006782878 RMS 0.001835791 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01103 0.02856 0.03130 0.03689 0.03850 Eigenvalues --- 0.04009 0.04229 0.04428 0.04632 0.04965 Eigenvalues --- 0.05141 0.05297 0.05499 0.05886 0.06218 Eigenvalues --- 0.06553 0.06764 0.07731 0.10266 0.10317 Eigenvalues --- 0.10401 0.10651 0.12224 0.12832 0.13105 Eigenvalues --- 0.13790 0.25524 0.27920 0.28278 0.28641 Eigenvalues --- 0.29239 0.29809 0.29973 0.32426 0.35974 Eigenvalues --- 0.36536 0.36541 0.37204 0.40254 0.40479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.31477508D-03 EMin= 1.10336095D-02 Quartic linear search produced a step of -0.02403. Iteration 1 RMS(Cart)= 0.01042598 RMS(Int)= 0.00012631 Iteration 2 RMS(Cart)= 0.00007197 RMS(Int)= 0.00009153 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009153 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00003300 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00003609 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00004159 Iteration 4 RMS(Cart)= 0.00000448 RMS(Int)= 0.00004678 Iteration 5 RMS(Cart)= 0.00000328 RMS(Int)= 0.00005101 Iteration 6 RMS(Cart)= 0.00000240 RMS(Int)= 0.00005428 Iteration 7 RMS(Cart)= 0.00000176 RMS(Int)= 0.00005676 Iteration 8 RMS(Cart)= 0.00000129 RMS(Int)= 0.00005861 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00005998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00147 0.00012 0.00351 0.00364 2.03178 R2 2.63200 -0.00678 -0.00098 -0.01425 -0.01510 2.61690 R3 2.62732 -0.00592 -0.00095 -0.01251 -0.01332 2.61400 R4 5.36254 -0.00302 -0.00714 0.02210 0.01477 5.37731 R5 5.38890 -0.00319 -0.00760 0.01913 0.01133 5.40023 R6 2.03646 -0.00005 -0.00014 -0.00383 -0.00392 2.03254 R7 2.03896 -0.00604 -0.00125 -0.01498 -0.01617 2.02279 R8 4.15738 -0.00270 0.00000 0.00000 0.00004 4.15742 R9 4.98186 -0.00270 -0.00037 -0.01625 -0.01673 4.96514 R10 4.64601 -0.00015 -0.00663 0.04842 0.04144 4.68745 R11 4.99145 -0.00296 -0.00076 -0.01742 -0.01829 4.97316 R12 5.38050 -0.00328 -0.00755 0.01897 0.01123 5.39173 R13 4.64657 -0.00013 -0.00660 0.04834 0.04138 4.68795 R14 2.03699 -0.00041 -0.00012 -0.00447 -0.00455 2.03245 R15 2.03766 -0.00591 -0.00122 -0.01432 -0.01547 2.02220 R16 4.15838 -0.00247 0.00000 0.00000 0.00004 4.15842 R17 4.99067 -0.00286 -0.00063 -0.01820 -0.01892 4.97174 R18 4.63226 0.00007 -0.00671 0.05011 0.04303 4.67529 R19 4.97930 -0.00260 -0.00027 -0.01681 -0.01718 4.96213 R20 5.37499 -0.00293 -0.00708 0.02178 0.01451 5.38949 R21 4.63584 0.00007 -0.00667 0.04947 0.04244 4.67828 R22 2.02818 0.00146 0.00012 0.00350 0.00362 2.03180 R23 2.63017 -0.00615 -0.00092 -0.01307 -0.01385 2.61632 R24 2.62864 -0.00639 -0.00099 -0.01330 -0.01417 2.61447 R25 2.03659 -0.00027 -0.00011 -0.00425 -0.00431 2.03228 R26 2.03793 -0.00589 -0.00122 -0.01431 -0.01546 2.02247 R27 2.03688 -0.00021 -0.00014 -0.00408 -0.00418 2.03270 R28 2.03915 -0.00624 -0.00127 -0.01543 -0.01664 2.02252 A1 2.07166 -0.00092 0.00011 -0.00384 -0.00368 2.06798 A2 2.07296 -0.00098 0.00010 -0.00390 -0.00373 2.06923 A3 1.63031 -0.00163 0.00075 -0.02268 -0.02202 1.60829 A4 1.63624 -0.00151 0.00080 -0.02240 -0.02170 1.61454 A5 2.11797 0.00193 0.00009 0.00611 0.00615 2.12412 A6 1.85769 0.00086 0.00089 0.00434 0.00525 1.86294 A7 1.84923 0.00111 0.00107 0.00608 0.00718 1.85641 A8 0.93323 -0.00040 0.00131 -0.00838 -0.00705 0.92619 A9 2.09026 -0.00048 -0.00010 -0.00213 -0.00225 2.08801 A10 2.08534 0.00017 0.00104 -0.00500 -0.00375 2.08160 A11 1.77652 -0.00113 -0.00033 -0.00953 -0.00986 1.76666 A12 2.18844 -0.00097 -0.00031 -0.00838 -0.00868 2.17976 A13 2.00360 -0.00024 0.00064 0.00247 0.00321 2.00681 A14 1.54789 0.00068 -0.00023 -0.00365 -0.00398 1.54391 A15 1.52850 -0.00044 -0.00075 -0.00649 -0.00730 1.52120 A16 1.36601 0.00151 -0.00327 0.02470 0.02150 1.38752 A17 2.03057 0.00122 -0.00300 0.02160 0.01873 2.04930 A18 0.72566 -0.00092 0.00030 -0.00396 -0.00364 0.72202 A19 1.37652 -0.00255 0.00287 -0.02337 -0.02058 1.35594 A20 2.08823 -0.00032 -0.00012 -0.00083 -0.00099 2.08725 A21 2.08834 0.00005 0.00105 -0.00657 -0.00527 2.08307 A22 1.78964 -0.00154 -0.00055 -0.01205 -0.01260 1.77704 A23 2.20015 -0.00135 -0.00050 -0.01060 -0.01110 2.18905 A24 2.00281 -0.00015 0.00063 0.00352 0.00424 2.00705 A25 1.54656 0.00080 0.00004 -0.00373 -0.00379 1.54277 A26 1.51376 -0.00015 -0.00048 -0.00523 -0.00579 1.50797 A27 1.35402 0.00154 -0.00334 0.02583 0.02257 1.37660 A28 2.02506 0.00104 -0.00306 0.02173 0.01879 2.04384 A29 0.72614 -0.00100 0.00031 -0.00417 -0.00385 0.72229 A30 1.37336 -0.00248 0.00288 -0.02279 -0.01999 1.35337 A31 0.93248 -0.00041 0.00129 -0.00820 -0.00687 0.92561 A32 1.63050 -0.00148 0.00079 -0.02192 -0.02124 1.60926 A33 1.85551 0.00091 0.00088 0.00471 0.00561 1.86112 A34 1.63903 -0.00168 0.00078 -0.02360 -0.02291 1.61612 A35 1.85069 0.00104 0.00104 0.00578 0.00685 1.85754 A36 2.07024 -0.00079 0.00013 -0.00250 -0.00231 2.06793 A37 2.07405 -0.00107 0.00008 -0.00500 -0.00486 2.06919 A38 2.11859 0.00188 0.00009 0.00583 0.00586 2.12445 A39 1.78598 -0.00145 -0.00056 -0.01179 -0.01234 1.77364 A40 0.72508 -0.00090 0.00033 -0.00408 -0.00373 0.72135 A41 2.19651 -0.00120 -0.00049 -0.01035 -0.01083 2.18568 A42 1.54320 0.00085 -0.00005 -0.00300 -0.00315 1.54005 A43 1.36610 0.00146 -0.00333 0.02477 0.02152 1.38763 A44 1.52358 -0.00025 -0.00053 -0.00594 -0.00654 1.51704 A45 2.03070 0.00113 -0.00303 0.02134 0.01842 2.04912 A46 2.08925 -0.00049 -0.00009 -0.00157 -0.00170 2.08755 A47 2.08536 0.00014 0.00107 -0.00575 -0.00443 2.08093 A48 2.00268 -0.00013 0.00063 0.00341 0.00412 2.00679 A49 1.37611 -0.00256 0.00289 -0.02306 -0.02024 1.35587 A50 1.78017 -0.00122 -0.00030 -0.00972 -0.01002 1.77015 A51 0.72658 -0.00098 0.00028 -0.00396 -0.00366 0.72292 A52 2.19232 -0.00112 -0.00030 -0.00859 -0.00888 2.18344 A53 1.55212 0.00063 -0.00013 -0.00447 -0.00470 1.54741 A54 1.35137 0.00161 -0.00333 0.02625 0.02300 1.37437 A55 1.52018 -0.00036 -0.00068 -0.00604 -0.00678 1.51340 A56 2.02201 0.00119 -0.00306 0.02261 0.01968 2.04170 A57 2.08932 -0.00033 -0.00012 -0.00144 -0.00159 2.08773 A58 2.08887 0.00011 0.00101 -0.00593 -0.00470 2.08417 A59 2.00369 -0.00028 0.00065 0.00258 0.00331 2.00700 A60 1.37574 -0.00249 0.00290 -0.02346 -0.02066 1.35508 D1 0.19659 0.00051 -0.00190 0.00941 0.00756 0.20416 D2 2.83971 -0.00078 0.00275 -0.00029 0.00230 2.84201 D3 -1.74400 0.00184 -0.00113 0.02829 0.02718 -1.71682 D4 -1.75736 0.00082 -0.00118 0.02465 0.02352 -1.73385 D5 3.11884 0.00052 0.00014 0.00035 0.00056 3.11940 D6 -0.52123 -0.00077 0.00479 -0.00936 -0.00471 -0.52594 D7 1.17824 0.00185 0.00092 0.01923 0.02018 1.19842 D8 1.16488 0.00084 0.00087 0.01559 0.01651 1.18140 D9 2.00898 -0.00119 -0.00027 -0.01688 -0.01716 1.99181 D10 -1.63109 -0.00248 0.00438 -0.02658 -0.02243 -1.65352 D11 0.06838 0.00014 0.00051 0.00200 0.00245 0.07083 D12 0.05502 -0.00087 0.00046 -0.00163 -0.00121 0.05381 D13 -0.19270 -0.00036 0.00186 -0.00807 -0.00627 -0.19896 D14 -2.83598 0.00062 -0.00278 -0.00036 -0.00298 -2.83896 D15 1.74617 -0.00166 0.00129 -0.02742 -0.02616 1.72001 D16 1.76782 -0.00070 0.00136 -0.02435 -0.02304 1.74478 D17 -3.11478 -0.00039 -0.00019 0.00099 0.00074 -3.11405 D18 0.52512 0.00059 -0.00482 0.00870 0.00402 0.52914 D19 -1.17592 -0.00168 -0.00076 -0.01836 -0.01916 -1.19508 D20 -1.15427 -0.00072 -0.00069 -0.01529 -0.01603 -1.17030 D21 -1.99305 0.00133 0.00018 0.01733 0.01754 -1.97551 D22 1.64685 0.00231 -0.00446 0.02503 0.02083 1.66768 D23 -0.05418 0.00004 -0.00039 -0.00202 -0.00235 -0.05654 D24 -0.03253 0.00099 -0.00032 0.00105 0.00077 -0.03176 D25 3.07422 0.00083 0.00121 -0.00040 0.00073 3.07495 D26 -1.09305 -0.00055 0.00193 -0.01149 -0.00967 -1.10272 D27 -1.60076 0.00014 0.00172 -0.01179 -0.01012 -1.61088 D28 -3.08763 -0.00085 -0.00123 0.00052 -0.00063 -3.08826 D29 1.07667 0.00050 -0.00196 0.01217 0.01030 1.08697 D30 1.59913 0.00009 -0.00166 0.01260 0.01097 1.61010 D31 1.35173 0.00041 -0.00273 0.00677 0.00418 1.35590 D32 -2.26468 -0.00089 0.00157 -0.00361 -0.00225 -2.26693 D33 -0.81592 0.00069 -0.00069 0.00372 0.00300 -0.81292 D34 -0.51615 -0.00091 -0.00065 0.00180 0.00107 -0.51508 D35 -0.94641 0.00095 -0.00028 -0.00224 -0.00236 -0.94877 D36 -1.60142 -0.00001 0.00168 -0.01146 -0.00982 -1.61124 D37 3.07026 0.00100 0.00122 0.00195 0.00310 3.07336 D38 -1.09423 -0.00048 0.00189 -0.01055 -0.00874 -1.10296 D39 -1.35845 -0.00004 0.00295 -0.00496 -0.00213 -1.36057 D40 2.25821 0.00094 -0.00134 0.00341 0.00229 2.26050 D41 0.81664 -0.00077 0.00064 -0.00411 -0.00342 0.81322 D42 0.53149 0.00065 0.00056 -0.00392 -0.00328 0.52821 D43 0.93013 -0.00100 0.00022 0.00285 0.00291 0.93304 D44 1.60014 -0.00008 -0.00169 0.01243 0.01079 1.61093 D45 -3.08848 -0.00071 -0.00119 0.00217 0.00106 -3.08742 D46 1.07807 0.00051 -0.00197 0.01229 0.01044 1.08851 D47 0.06951 -0.00003 0.00046 0.00145 0.00185 0.07135 D48 0.05596 -0.00102 0.00040 -0.00218 -0.00182 0.05414 D49 2.00904 -0.00131 -0.00019 -0.01773 -0.01794 1.99109 D50 -1.63557 -0.00240 0.00449 -0.02543 -0.02118 -1.65675 D51 -1.74122 0.00169 -0.00126 0.02761 0.02637 -1.71485 D52 -1.75477 0.00070 -0.00131 0.02398 0.02271 -1.73206 D53 0.19831 0.00041 -0.00191 0.00843 0.00658 0.20489 D54 2.83690 -0.00067 0.00277 0.00073 0.00335 2.84024 D55 1.18266 0.00168 0.00077 0.01814 0.01895 1.20160 D56 1.16911 0.00068 0.00072 0.01451 0.01528 1.18439 D57 3.12219 0.00040 0.00012 -0.00104 -0.00085 3.12134 D58 -0.52241 -0.00069 0.00481 -0.00874 -0.00408 -0.52650 D59 -0.05213 -0.00014 -0.00042 -0.00289 -0.00326 -0.05539 D60 -0.03041 0.00083 -0.00034 0.00014 -0.00017 -0.03059 D61 -1.99341 0.00121 0.00024 0.01629 0.01656 -1.97684 D62 1.64061 0.00242 -0.00436 0.02645 0.02233 1.66294 D63 1.75289 -0.00183 0.00118 -0.02882 -0.02766 1.72523 D64 1.77461 -0.00086 0.00125 -0.02579 -0.02458 1.75003 D65 -0.18839 -0.00048 0.00184 -0.00963 -0.00784 -0.19623 D66 -2.83755 0.00073 -0.00276 0.00052 -0.00208 -2.83963 D67 -1.17052 -0.00185 -0.00086 -0.01964 -0.02054 -1.19106 D68 -1.14881 -0.00088 -0.00079 -0.01661 -0.01745 -1.16626 D69 -3.11180 -0.00050 -0.00020 -0.00045 -0.00072 -3.11252 D70 0.52222 0.00071 -0.00480 0.00970 0.00505 0.52727 D71 -0.81771 0.00078 -0.00066 0.00431 0.00361 -0.81410 D72 -0.51952 -0.00070 -0.00057 0.00285 0.00221 -0.51731 D73 1.35931 0.00021 -0.00294 0.00502 0.00221 1.36153 D74 -2.26146 -0.00093 0.00140 -0.00353 -0.00235 -2.26381 D75 0.81539 -0.00070 0.00069 -0.00369 -0.00295 0.81245 D76 0.52821 0.00084 0.00065 -0.00292 -0.00219 0.52603 D77 -1.34926 -0.00028 0.00275 -0.00717 -0.00454 -1.35380 D78 2.26172 0.00089 -0.00150 0.00345 0.00217 2.26390 Item Value Threshold Converged? Maximum Force 0.007110 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.044729 0.001800 NO RMS Displacement 0.010453 0.001200 NO Predicted change in Energy=-1.213132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128126 1.800562 0.072794 2 1 0 0.022990 0.733616 -0.008264 3 6 0 -1.010562 2.584489 -0.008027 4 1 0 -1.979908 2.121032 0.041318 5 1 0 -0.975036 3.596322 0.339416 6 6 0 1.395418 2.348491 -0.011921 7 1 0 2.256139 1.704909 0.029489 8 1 0 1.559811 3.346474 0.337537 9 6 0 0.322025 3.777644 -2.195419 10 1 0 0.419060 4.845485 -2.115920 11 6 0 -0.943218 3.221639 -2.112678 12 1 0 -1.807990 3.858991 -2.162831 13 1 0 -1.098220 2.221333 -2.460223 14 6 0 1.464458 3.001740 -2.112129 15 1 0 2.430849 3.472278 -2.153603 16 1 0 1.438991 1.989709 -2.459435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075173 0.000000 3 C 1.384805 2.119896 0.000000 4 H 2.132486 2.437003 1.075573 0.000000 5 H 2.124337 3.051561 1.070414 1.809727 0.000000 6 C 1.383269 2.119290 2.417530 3.383400 2.701772 7 H 2.130602 2.435526 3.383254 4.256453 3.756859 8 H 2.123595 3.050970 2.703119 3.757534 2.547131 9 C 3.015168 3.760209 2.825613 3.611959 2.853179 10 H 3.761206 4.637515 3.405751 4.222721 3.087489 11 C 2.818426 3.398878 2.200011 2.631684 2.480759 12 H 3.603289 4.214572 2.627438 2.812176 2.650292 13 H 2.845548 3.079369 2.480490 2.654269 3.121498 14 C 2.828869 3.412984 3.275220 4.156518 3.509235 15 H 3.613033 4.230901 4.151502 5.108651 4.222627 16 H 2.857679 3.096944 3.516173 4.237910 4.030174 6 7 8 9 10 6 C 0.000000 7 H 1.075525 0.000000 8 H 1.070101 1.809559 0.000000 9 C 2.821757 3.603782 2.851997 0.000000 10 H 3.408088 4.223844 3.093185 1.075184 0.000000 11 C 3.262635 4.138265 3.504895 1.384495 2.119596 12 H 4.143651 5.095437 4.225707 2.131816 2.436211 13 H 3.496938 4.209166 4.019767 2.123516 3.050714 14 C 2.200539 2.625844 2.475640 1.383517 2.119497 15 H 2.630934 2.814250 2.642027 2.131229 2.436065 16 H 2.474055 2.635068 3.111022 2.124625 3.051838 11 12 13 14 15 11 C 0.000000 12 H 1.075436 0.000000 13 H 1.070246 1.809459 0.000000 14 C 2.417698 3.383248 2.701393 0.000000 15 H 3.383611 4.256452 3.756754 1.075656 0.000000 16 H 2.704222 3.758334 2.547761 1.070270 1.809786 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 1.481068 0.022002 -0.280626 2 1 0 1.955162 0.027049 -1.245616 3 6 0 1.091353 -1.193017 0.257458 4 1 0 1.430587 -2.108148 -0.194552 5 1 0 0.879072 -1.257607 1.304622 6 6 0 1.049343 1.224137 0.250332 7 1 0 1.352647 2.147562 -0.210152 8 1 0 0.837336 1.289171 1.297204 9 6 0 -1.481084 -0.024202 0.280411 10 1 0 -1.956442 -0.037420 1.244714 11 6 0 -1.047129 -1.223490 -0.258308 12 1 0 -1.354566 -2.150426 0.192063 13 1 0 -0.832919 -1.278914 -1.305432 14 6 0 -1.093526 1.193746 -0.249231 15 1 0 -1.429348 2.105320 0.212605 16 1 0 -0.881685 1.268362 -1.295670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941436 3.5779923 2.2856775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8358247076 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) = -231.613448310 A.U. after 12 cycles Convg = 0.4713D-08 -V/T = 2.0023 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 -0.000109334 0.003285780 -0.003083554 2 1 0.000014367 -0.000099211 -0.004004910 3 6 0.001629118 0.003839287 -0.008037326 4 1 0.000419333 0.000873703 -0.001140687 5 1 -0.000571735 0.001678838 0.000399915 6 6 0.000350813 0.003837788 -0.006882165 7 1 -0.000164076 0.000972577 -0.000815850 8 1 0.000862870 0.001686012 0.000538179 9 6 -0.000549745 -0.003158852 0.002981864 10 1 0.000089514 0.000083883 0.004048662 11 6 0.000063753 -0.003902583 0.007649457 12 1 0.000155693 -0.000876088 0.000954539 13 1 -0.000966117 -0.001661721 -0.000399395 14 6 -0.001222064 -0.003963537 0.007397577 15 1 -0.000447182 -0.000957073 0.001012392 16 1 0.000444791 -0.001638802 -0.000618698 ------------------------------------------------------------------- Cartesian Forces: Max 0.008037326 RMS 0.002827890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003494331 RMS 0.000932594 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 Update second derivatives using D2CorX and points 5 6 DE= -1.62D-03 DEPred=-1.21D-03 R= 1.34D+00 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.4270D+00 5.3479D-01 Trust test= 1.34D+00 RLast= 1.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01158 0.02435 0.02856 0.03146 0.03874 Eigenvalues --- 0.03929 0.04014 0.04438 0.04648 0.04666 Eigenvalues --- 0.05157 0.05302 0.05505 0.05884 0.06262 Eigenvalues --- 0.06557 0.06811 0.07714 0.08820 0.10268 Eigenvalues --- 0.10298 0.10646 0.12232 0.12853 0.13143 Eigenvalues --- 0.13756 0.25412 0.27701 0.28115 0.29134 Eigenvalues --- 0.29310 0.29735 0.29989 0.33632 0.36096 Eigenvalues --- 0.36523 0.36536 0.37103 0.40419 0.48310 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.09966401D-03 EMin= 1.15810706D-02 Quartic linear search produced a step of 0.60816. Iteration 1 RMS(Cart)= 0.01436139 RMS(Int)= 0.00020448 Iteration 2 RMS(Cart)= 0.00013734 RMS(Int)= 0.00012900 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012900 Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00003455 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00003778 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00004353 Iteration 4 RMS(Cart)= 0.00000470 RMS(Int)= 0.00004897 Iteration 5 RMS(Cart)= 0.00000345 RMS(Int)= 0.00005342 Iteration 6 RMS(Cart)= 0.00000253 RMS(Int)= 0.00005687 Iteration 7 RMS(Cart)= 0.00000186 RMS(Int)= 0.00005949 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00006145 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00006290 Iteration 10 RMS(Cart)= 0.00000073 RMS(Int)= 0.00006398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 0.00040 0.00221 0.00105 0.00326 2.03504 R2 2.61690 -0.00058 -0.00918 0.00005 -0.00910 2.60780 R3 2.61400 -0.00017 -0.00810 0.00122 -0.00682 2.60717 R4 5.37731 -0.00162 0.00898 -0.01576 -0.00681 5.37049 R5 5.40023 -0.00177 0.00689 -0.02214 -0.01532 5.38491 R6 2.03254 0.00074 -0.00238 -0.00127 -0.00354 2.02900 R7 2.02279 0.00096 -0.00983 0.00651 -0.00326 2.01953 R8 4.15742 -0.00349 0.00002 0.00000 0.00000 4.15741 R9 4.96514 -0.00250 -0.01017 -0.01397 -0.02440 4.94074 R10 4.68745 -0.00060 0.02520 0.01138 0.03626 4.72370 R11 4.97316 -0.00270 -0.01112 -0.01781 -0.02917 4.94399 R12 5.39173 -0.00187 0.00683 -0.02192 -0.01515 5.37658 R13 4.68795 -0.00056 0.02517 0.01175 0.03656 4.72452 R14 2.03245 0.00061 -0.00277 -0.00129 -0.00395 2.02850 R15 2.02220 0.00097 -0.00941 0.00665 -0.00268 2.01952 R16 4.15842 -0.00331 0.00003 0.00000 0.00000 4.15841 R17 4.97174 -0.00259 -0.01151 -0.01731 -0.02905 4.94270 R18 4.67529 -0.00039 0.02617 0.01358 0.03937 4.71466 R19 4.96213 -0.00238 -0.01045 -0.01329 -0.02398 4.93814 R20 5.38949 -0.00153 0.00882 -0.01591 -0.00715 5.38234 R21 4.67828 -0.00045 0.02581 0.01265 0.03812 4.71640 R22 2.03180 0.00039 0.00220 0.00102 0.00322 2.03502 R23 2.61632 -0.00039 -0.00843 0.00027 -0.00810 2.60822 R24 2.61447 -0.00034 -0.00862 0.00105 -0.00754 2.60693 R25 2.03228 0.00070 -0.00262 -0.00120 -0.00370 2.02858 R26 2.02247 0.00099 -0.00940 0.00661 -0.00270 2.01977 R27 2.03270 0.00066 -0.00254 -0.00135 -0.00379 2.02891 R28 2.02252 0.00091 -0.01012 0.00657 -0.00348 2.01904 A1 2.06798 -0.00032 -0.00224 -0.00111 -0.00316 2.06483 A2 2.06923 -0.00035 -0.00227 -0.00131 -0.00330 2.06593 A3 1.60829 -0.00140 -0.01339 -0.02454 -0.03797 1.57032 A4 1.61454 -0.00137 -0.01320 -0.02482 -0.03811 1.57643 A5 2.12412 0.00068 0.00374 0.00268 0.00595 2.13008 A6 1.86294 0.00111 0.00320 0.01451 0.01767 1.88061 A7 1.85641 0.00128 0.00437 0.01727 0.02157 1.87799 A8 0.92619 0.00085 -0.00428 0.00639 0.00202 0.92821 A9 2.08801 -0.00021 -0.00137 0.00214 0.00050 2.08851 A10 2.08160 0.00029 -0.00228 0.00706 0.00486 2.08646 A11 1.76666 -0.00054 -0.00600 -0.01164 -0.01764 1.74901 A12 2.17976 -0.00019 -0.00528 -0.00996 -0.01523 2.16453 A13 2.00681 -0.00038 0.00195 -0.00059 0.00134 2.00815 A14 1.54391 0.00019 -0.00242 -0.00903 -0.01160 1.53231 A15 1.52120 -0.00050 -0.00444 -0.01140 -0.01582 1.50538 A16 1.38752 0.00055 0.01308 0.00188 0.01510 1.40262 A17 2.04930 0.00141 0.01139 0.00488 0.01631 2.06561 A18 0.72202 0.00051 -0.00221 0.00157 -0.00073 0.72130 A19 1.35594 -0.00161 -0.01252 -0.00531 -0.01797 1.33797 A20 2.08725 -0.00012 -0.00060 0.00248 0.00158 2.08883 A21 2.08307 0.00024 -0.00320 0.00674 0.00364 2.08671 A22 1.77704 -0.00082 -0.00766 -0.01559 -0.02323 1.75381 A23 2.18905 -0.00046 -0.00675 -0.01342 -0.02015 2.16890 A24 2.00705 -0.00034 0.00258 -0.00022 0.00231 2.00936 A25 1.54277 0.00029 -0.00230 -0.00717 -0.00964 1.53313 A26 1.50797 -0.00033 -0.00352 -0.00827 -0.01181 1.49616 A27 1.37660 0.00057 0.01373 0.00293 0.01681 1.39341 A28 2.04384 0.00133 0.01142 0.00520 0.01666 2.06051 A29 0.72229 0.00047 -0.00234 0.00165 -0.00081 0.72148 A30 1.35337 -0.00154 -0.01215 -0.00471 -0.01699 1.33638 A31 0.92561 0.00086 -0.00418 0.00652 0.00227 0.92788 A32 1.60926 -0.00137 -0.01292 -0.02442 -0.03742 1.57184 A33 1.86112 0.00114 0.00341 0.01472 0.01808 1.87920 A34 1.61612 -0.00142 -0.01393 -0.02535 -0.03933 1.57679 A35 1.85754 0.00124 0.00417 0.01698 0.02111 1.87865 A36 2.06793 -0.00029 -0.00140 -0.00079 -0.00194 2.06599 A37 2.06919 -0.00036 -0.00295 -0.00153 -0.00428 2.06491 A38 2.12445 0.00067 0.00356 0.00250 0.00560 2.13005 A39 1.77364 -0.00074 -0.00751 -0.01507 -0.02256 1.75108 A40 0.72135 0.00052 -0.00227 0.00179 -0.00058 0.72077 A41 2.18568 -0.00036 -0.00659 -0.01285 -0.01943 2.16625 A42 1.54005 0.00030 -0.00191 -0.00717 -0.00924 1.53081 A43 1.38763 0.00052 0.01309 0.00162 0.01487 1.40249 A44 1.51704 -0.00038 -0.00398 -0.00947 -0.01345 1.50360 A45 2.04912 0.00136 0.01120 0.00459 0.01583 2.06494 A46 2.08755 -0.00020 -0.00103 0.00240 0.00107 2.08862 A47 2.08093 0.00028 -0.00269 0.00716 0.00457 2.08550 A48 2.00679 -0.00034 0.00250 -0.00020 0.00227 2.00906 A49 1.35587 -0.00159 -0.01231 -0.00488 -0.01731 1.33856 A50 1.77015 -0.00061 -0.00610 -0.01190 -0.01802 1.75213 A51 0.72292 0.00047 -0.00222 0.00142 -0.00090 0.72202 A52 2.18344 -0.00029 -0.00540 -0.01030 -0.01570 2.16774 A53 1.54741 0.00018 -0.00286 -0.00913 -0.01215 1.53527 A54 1.37437 0.00062 0.01399 0.00354 0.01768 1.39206 A55 1.51340 -0.00046 -0.00413 -0.01039 -0.01451 1.49889 A56 2.04170 0.00140 0.01197 0.00586 0.01788 2.05957 A57 2.08773 -0.00014 -0.00097 0.00222 0.00099 2.08872 A58 2.08417 0.00024 -0.00286 0.00636 0.00360 2.08777 A59 2.00700 -0.00038 0.00201 -0.00058 0.00141 2.00841 A60 1.35508 -0.00158 -0.01256 -0.00537 -0.01809 1.33700 D1 0.20416 0.00067 0.00460 0.00589 0.01058 0.21473 D2 2.84201 -0.00011 0.00140 0.02461 0.02593 2.86794 D3 -1.71682 0.00107 0.01653 0.02543 0.04195 -1.67488 D4 -1.73385 0.00075 0.01430 0.02613 0.04042 -1.69342 D5 3.11940 0.00070 0.00034 0.00706 0.00756 3.12696 D6 -0.52594 -0.00008 -0.00286 0.02578 0.02291 -0.50302 D7 1.19842 0.00110 0.01227 0.02661 0.03893 1.23735 D8 1.18140 0.00078 0.01004 0.02731 0.03740 1.21880 D9 1.99181 -0.00045 -0.01044 -0.01573 -0.02618 1.96563 D10 -1.65352 -0.00123 -0.01364 0.00299 -0.01082 -1.66435 D11 0.07083 -0.00005 0.00149 0.00381 0.00519 0.07602 D12 0.05381 -0.00037 -0.00074 0.00451 0.00367 0.05747 D13 -0.19896 -0.00058 -0.00381 -0.00549 -0.00940 -0.20836 D14 -2.83896 0.00000 -0.00181 -0.02527 -0.02701 -2.86597 D15 1.72001 -0.00096 -0.01591 -0.02424 -0.04014 1.67986 D16 1.74478 -0.00067 -0.01401 -0.02583 -0.03980 1.70499 D17 -3.11405 -0.00061 0.00045 -0.00669 -0.00640 -3.12044 D18 0.52914 -0.00003 0.00245 -0.02647 -0.02401 0.50513 D19 -1.19508 -0.00099 -0.01165 -0.02545 -0.03714 -1.23222 D20 -1.17030 -0.00070 -0.00975 -0.02703 -0.03680 -1.20710 D21 -1.97551 0.00048 0.01067 0.01412 0.02478 -1.95073 D22 1.66768 0.00106 0.01267 -0.00566 0.00716 1.67484 D23 -0.05654 0.00010 -0.00143 -0.00463 -0.00597 -0.06251 D24 -0.03176 0.00038 0.00047 -0.00621 -0.00562 -0.03739 D25 3.07495 0.00042 0.00045 0.01175 0.01218 3.08713 D26 -1.10272 -0.00019 -0.00588 0.00519 -0.00087 -1.10359 D27 -1.61088 -0.00023 -0.00615 -0.00076 -0.00698 -1.61786 D28 -3.08826 -0.00040 -0.00038 -0.01080 -0.01110 -3.09936 D29 1.08697 0.00021 0.00626 -0.00362 0.00282 1.08978 D30 1.61010 0.00030 0.00667 0.00106 0.00775 1.61785 D31 1.35590 -0.00038 0.00254 -0.01343 -0.01085 1.34505 D32 -2.26693 -0.00108 -0.00137 0.00508 0.00353 -2.26339 D33 -0.81292 -0.00050 0.00182 -0.00405 -0.00245 -0.81537 D34 -0.51508 -0.00115 0.00065 -0.00689 -0.00640 -0.52148 D35 -0.94877 0.00020 -0.00143 -0.00730 -0.00824 -0.95701 D36 -1.61124 -0.00026 -0.00597 -0.00048 -0.00648 -1.61772 D37 3.07336 0.00048 0.00188 0.01278 0.01461 3.08797 D38 -1.10296 -0.00017 -0.00531 0.00537 -0.00009 -1.10305 D39 -1.36057 0.00066 -0.00129 0.01656 0.01525 -1.34532 D40 2.26050 0.00116 0.00139 -0.00298 -0.00137 2.25913 D41 0.81322 0.00047 -0.00208 0.00364 0.00180 0.81502 D42 0.52821 0.00104 -0.00200 0.00463 0.00280 0.53101 D43 0.93304 -0.00020 0.00177 0.00873 0.00998 0.94302 D44 1.61093 0.00025 0.00656 0.00094 0.00756 1.61849 D45 -3.08742 -0.00036 0.00064 -0.01034 -0.00967 -3.09708 D46 1.08851 0.00020 0.00635 -0.00399 0.00254 1.09106 D47 0.07135 -0.00011 0.00112 0.00345 0.00447 0.07583 D48 0.05414 -0.00042 -0.00111 0.00425 0.00303 0.05717 D49 1.99109 -0.00048 -0.01091 -0.01553 -0.02643 1.96466 D50 -1.65675 -0.00113 -0.01288 0.00485 -0.00817 -1.66491 D51 -1.71485 0.00097 0.01604 0.02400 0.04003 -1.67481 D52 -1.73206 0.00066 0.01381 0.02480 0.03859 -1.69347 D53 0.20489 0.00061 0.00400 0.00503 0.00913 0.21403 D54 2.84024 -0.00005 0.00203 0.02541 0.02739 2.86763 D55 1.20160 0.00098 0.01152 0.02473 0.03629 1.23789 D56 1.18439 0.00067 0.00929 0.02553 0.03485 1.21923 D57 3.12134 0.00062 -0.00052 0.00576 0.00539 3.12673 D58 -0.52650 -0.00004 -0.00248 0.02614 0.02365 -0.50284 D59 -0.05539 0.00003 -0.00198 -0.00521 -0.00710 -0.06248 D60 -0.03059 0.00032 -0.00010 -0.00668 -0.00667 -0.03726 D61 -1.97684 0.00045 0.01007 0.01409 0.02417 -1.95268 D62 1.66294 0.00117 0.01358 -0.00356 0.01019 1.67313 D63 1.72523 -0.00108 -0.01682 -0.02638 -0.04319 1.68203 D64 1.75003 -0.00079 -0.01495 -0.02785 -0.04277 1.70726 D65 -0.19623 -0.00066 -0.00477 -0.00708 -0.01193 -0.20816 D66 -2.83963 0.00007 -0.00126 -0.02473 -0.02591 -2.86553 D67 -1.19106 -0.00110 -0.01249 -0.02721 -0.03975 -1.23081 D68 -1.16626 -0.00081 -0.01062 -0.02867 -0.03932 -1.20558 D69 -3.11252 -0.00068 -0.00044 -0.00791 -0.00849 -3.12100 D70 0.52727 0.00005 0.00307 -0.02556 -0.02246 0.50481 D71 -0.81410 -0.00046 0.00220 -0.00354 -0.00156 -0.81566 D72 -0.51731 -0.00106 0.00134 -0.00574 -0.00456 -0.52187 D73 1.36153 -0.00054 0.00135 -0.01636 -0.01500 1.34653 D74 -2.26381 -0.00114 -0.00143 0.00372 0.00209 -2.26172 D75 0.81245 0.00051 -0.00179 0.00415 0.00260 0.81505 D76 0.52603 0.00113 -0.00133 0.00582 0.00465 0.53068 D77 -1.35380 0.00047 -0.00276 0.01324 0.01045 -1.34335 D78 2.26390 0.00111 0.00132 -0.00429 -0.00276 2.26114 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.091990 0.001800 NO RMS Displacement 0.014422 0.001200 NO Predicted change in Energy=-8.661664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130985 1.819104 0.058012 2 1 0 0.026009 0.753474 -0.056529 3 6 0 -1.005647 2.599137 -0.005086 4 1 0 -1.972402 2.133686 0.034533 5 1 0 -0.973578 3.606841 0.349322 6 6 0 1.397005 2.363706 -0.005678 7 1 0 2.255022 1.719516 0.027388 8 1 0 1.561852 3.357744 0.350412 9 6 0 0.319015 3.759308 -2.180679 10 1 0 0.417739 4.825642 -2.067241 11 6 0 -0.944469 3.207297 -2.118480 12 1 0 -1.806092 3.846290 -2.159070 13 1 0 -1.101452 2.211148 -2.472608 14 6 0 1.459590 2.986051 -2.115449 15 1 0 2.423786 3.457191 -2.148382 16 1 0 1.435572 1.978579 -2.470361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076897 0.000000 3 C 1.379987 2.115049 0.000000 4 H 2.126911 2.430417 1.073699 0.000000 5 H 2.121538 3.050507 1.068691 1.807464 0.000000 6 C 1.379657 2.115435 2.414160 3.377489 2.700199 7 H 2.126591 2.430798 3.377388 4.247670 3.753598 8 H 2.121389 3.050679 2.700725 3.753539 2.547638 9 C 2.968415 3.692277 2.798917 3.577766 2.845163 10 H 3.692993 4.558396 3.351990 4.168556 3.043192 11 C 2.796569 3.348839 2.200009 2.616248 2.500106 12 H 3.574521 4.164467 2.614527 2.787932 2.653760 13 H 2.841942 3.038654 2.499676 2.655243 3.150809 14 C 2.801944 3.358379 3.268139 4.138541 3.518634 15 H 3.578888 4.175557 4.134125 5.083626 4.219361 16 H 2.849570 3.051940 3.524517 4.232356 4.050414 6 7 8 9 10 6 C 0.000000 7 H 1.073437 0.000000 8 H 1.068685 1.807933 0.000000 9 C 2.800071 3.575533 2.848214 0.000000 10 H 3.357102 4.172661 3.051027 1.076886 0.000000 11 C 3.264671 4.129768 3.521322 1.380209 2.115957 12 H 4.134608 5.079017 4.228383 2.126997 2.431663 13 H 3.514442 4.213976 4.046889 2.121261 3.050876 14 C 2.200537 2.613154 2.495813 1.379527 2.114681 15 H 2.615563 2.789619 2.645145 2.126588 2.429705 16 H 2.494889 2.641470 3.142420 2.121700 3.050289 11 12 13 14 15 11 C 0.000000 12 H 1.073478 0.000000 13 H 1.068814 1.807904 0.000000 14 C 2.414220 3.377365 2.699439 0.000000 15 H 3.377644 4.247750 3.753005 1.073653 0.000000 16 H 2.701511 3.754149 2.547662 1.068428 1.807355 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 1.454892 0.007044 -0.293037 2 1 0 1.885279 0.006183 -1.280192 3 6 0 1.077381 -1.200849 0.257276 4 1 0 1.392757 -2.117139 -0.205087 5 1 0 0.887842 -1.265404 1.307042 6 6 0 1.063576 1.213262 0.250439 7 1 0 1.363131 2.130401 -0.220080 8 1 0 0.875086 1.282192 1.300109 9 6 0 -1.455061 -0.009464 0.292956 10 1 0 -1.886416 -0.014901 1.279661 11 6 0 -1.061532 -1.212441 -0.257459 12 1 0 -1.364873 -2.132708 0.204545 13 1 0 -0.870721 -1.273327 -1.307340 14 6 0 -1.079243 1.201703 -0.250117 15 1 0 -1.391471 2.114930 0.220267 16 1 0 -0.890689 1.274244 -1.299272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888096 3.6292582 2.3135131 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 227.5724438623 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) = -231.614602185 A.U. after 12 cycles Convg = 0.5054D-08 -V/T = 2.0020 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 -0.000005334 -0.002353794 0.000703672 2 1 0.000153563 0.001007335 -0.002814041 3 6 -0.000596575 0.002553925 -0.010375931 4 1 -0.000813502 0.000321291 -0.000623338 5 1 -0.000325215 0.003178712 0.000463544 6 6 0.000894922 0.002555327 -0.009932263 7 1 0.001002940 0.000088889 -0.000353077 8 1 0.000973353 0.002960921 0.000595107 9 6 0.000190376 0.002284250 -0.000734243 10 1 -0.000197269 -0.001000962 0.002841042 11 6 -0.000886996 -0.002384330 0.010317153 12 1 -0.000990563 -0.000099307 0.000496050 13 1 -0.001008898 -0.002932464 -0.000448585 14 6 0.000500831 -0.002602233 0.010056504 15 1 0.000830731 -0.000307556 0.000497268 16 1 0.000277636 -0.003270005 -0.000688864 ------------------------------------------------------------------- Cartesian Forces: Max 0.010375931 RMS 0.003283817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003585909 RMS 0.000959756 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= -1.15D-03 DEPred=-8.66D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.4270D+00 7.3407D-01 Trust test= 1.33D+00 RLast= 2.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.01112 0.01501 0.02859 0.03173 0.03897 Eigenvalues --- 0.04006 0.04086 0.04427 0.04627 0.04653 Eigenvalues --- 0.05149 0.05268 0.05478 0.05854 0.06246 Eigenvalues --- 0.06590 0.06784 0.07697 0.08664 0.10294 Eigenvalues --- 0.10327 0.10674 0.12319 0.12973 0.13255 Eigenvalues --- 0.13802 0.25289 0.27557 0.27891 0.29450 Eigenvalues --- 0.29587 0.29725 0.30062 0.33625 0.36257 Eigenvalues --- 0.36536 0.36600 0.36889 0.40464 0.61717 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.44962383D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63706 -0.63706 Iteration 1 RMS(Cart)= 0.01221180 RMS(Int)= 0.00016997 Iteration 2 RMS(Cart)= 0.00011582 RMS(Int)= 0.00011309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011309 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001447 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00001823 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002051 Iteration 5 RMS(Cart)= 0.00000145 RMS(Int)= 0.00002237 Iteration 6 RMS(Cart)= 0.00000106 RMS(Int)= 0.00002382 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03504 -0.00071 0.00208 -0.00265 -0.00057 2.03447 R2 2.60780 0.00229 -0.00580 0.00484 -0.00092 2.60688 R3 2.60717 0.00211 -0.00435 0.00395 -0.00033 2.60685 R4 5.37049 -0.00074 -0.00434 0.00427 -0.00007 5.37042 R5 5.38491 -0.00082 -0.00976 0.00306 -0.00673 5.37818 R6 2.02900 0.00141 -0.00226 0.00199 -0.00019 2.02881 R7 2.01953 0.00294 -0.00207 0.00547 0.00341 2.02294 R8 4.15741 -0.00359 0.00000 0.00000 0.00000 4.15741 R9 4.94074 -0.00201 -0.01554 -0.00353 -0.01921 4.92153 R10 4.72370 -0.00110 0.02310 0.00543 0.02842 4.75212 R11 4.94399 -0.00209 -0.01858 -0.00411 -0.02283 4.92116 R12 5.37658 -0.00086 -0.00965 0.00342 -0.00624 5.37034 R13 4.72452 -0.00106 0.02329 0.00549 0.02865 4.75316 R14 2.02850 0.00149 -0.00251 0.00249 0.00005 2.02855 R15 2.01952 0.00287 -0.00171 0.00512 0.00343 2.02295 R16 4.15841 -0.00348 0.00000 0.00000 0.00000 4.15841 R17 4.94270 -0.00199 -0.01850 -0.00358 -0.02222 4.92047 R18 4.71466 -0.00093 0.02508 0.00706 0.03198 4.74664 R19 4.93814 -0.00191 -0.01528 -0.00280 -0.01821 4.91994 R20 5.38234 -0.00071 -0.00455 0.00348 -0.00109 5.38125 R21 4.71640 -0.00100 0.02429 0.00664 0.03081 4.74721 R22 2.03502 -0.00071 0.00205 -0.00263 -0.00058 2.03444 R23 2.60822 0.00211 -0.00516 0.00415 -0.00095 2.60727 R24 2.60693 0.00224 -0.00480 0.00445 -0.00032 2.60661 R25 2.02858 0.00151 -0.00236 0.00233 0.00005 2.02863 R26 2.01977 0.00288 -0.00172 0.00508 0.00339 2.02315 R27 2.02891 0.00140 -0.00241 0.00215 -0.00019 2.02872 R28 2.01904 0.00300 -0.00222 0.00577 0.00356 2.02260 A1 2.06483 0.00001 -0.00201 -0.00061 -0.00247 2.06236 A2 2.06593 -0.00001 -0.00210 -0.00102 -0.00287 2.06306 A3 1.57032 -0.00083 -0.02419 -0.01144 -0.03562 1.53469 A4 1.57643 -0.00089 -0.02428 -0.01236 -0.03670 1.53973 A5 2.13008 -0.00005 0.00379 -0.00055 0.00277 2.13285 A6 1.88061 0.00075 0.01126 0.00185 0.01310 1.89371 A7 1.87799 0.00081 0.01374 0.00212 0.01582 1.89381 A8 0.92821 0.00111 0.00129 0.00127 0.00247 0.93068 A9 2.08851 -0.00005 0.00032 0.00234 0.00243 2.09094 A10 2.08646 0.00009 0.00310 0.00064 0.00382 2.09028 A11 1.74901 -0.00009 -0.01124 -0.00127 -0.01253 1.73648 A12 2.16453 0.00040 -0.00970 -0.00018 -0.00991 2.15462 A13 2.00815 -0.00031 0.00085 -0.00173 -0.00092 2.00723 A14 1.53231 -0.00008 -0.00739 -0.00445 -0.01196 1.52035 A15 1.50538 -0.00025 -0.01008 -0.00308 -0.01306 1.49232 A16 1.40262 0.00013 0.00962 0.00130 0.01100 1.41362 A17 2.06561 0.00118 0.01039 0.00214 0.01248 2.07809 A18 0.72130 0.00099 -0.00046 0.00081 0.00023 0.72153 A19 1.33797 -0.00083 -0.01145 -0.00199 -0.01351 1.32446 A20 2.08883 -0.00003 0.00101 0.00175 0.00251 2.09133 A21 2.08671 0.00012 0.00232 0.00126 0.00368 2.09039 A22 1.75381 -0.00014 -0.01480 -0.00159 -0.01638 1.73743 A23 2.16890 0.00033 -0.01284 -0.00050 -0.01335 2.15555 A24 2.00936 -0.00034 0.00147 -0.00223 -0.00082 2.00854 A25 1.53313 -0.00004 -0.00614 -0.00403 -0.01033 1.52280 A26 1.49616 -0.00021 -0.00752 -0.00204 -0.00951 1.48665 A27 1.39341 0.00015 0.01071 0.00212 0.01293 1.40634 A28 2.06051 0.00120 0.01062 0.00293 0.01349 2.07400 A29 0.72148 0.00099 -0.00051 0.00094 0.00028 0.72176 A30 1.33638 -0.00080 -0.01082 -0.00217 -0.01305 1.32333 A31 0.92788 0.00112 0.00144 0.00130 0.00266 0.93053 A32 1.57184 -0.00089 -0.02384 -0.01212 -0.03600 1.53583 A33 1.87920 0.00078 0.01152 0.00201 0.01350 1.89270 A34 1.57679 -0.00083 -0.02506 -0.01188 -0.03695 1.53984 A35 1.87865 0.00079 0.01345 0.00204 0.01547 1.89413 A36 2.06599 -0.00007 -0.00124 -0.00161 -0.00263 2.06336 A37 2.06491 0.00004 -0.00272 -0.00009 -0.00264 2.06227 A38 2.13005 -0.00004 0.00357 -0.00049 0.00261 2.13266 A39 1.75108 -0.00011 -0.01437 -0.00130 -0.01567 1.73541 A40 0.72077 0.00100 -0.00037 0.00099 0.00049 0.72126 A41 2.16625 0.00037 -0.01238 -0.00022 -0.01261 2.15364 A42 1.53081 -0.00006 -0.00589 -0.00423 -0.01025 1.52056 A43 1.40249 0.00012 0.00947 0.00120 0.01077 1.41326 A44 1.50360 -0.00023 -0.00857 -0.00273 -0.01123 1.49236 A45 2.06494 0.00119 0.01008 0.00229 0.01233 2.07727 A46 2.08862 -0.00002 0.00068 0.00228 0.00271 2.09133 A47 2.08550 0.00010 0.00291 0.00110 0.00410 2.08960 A48 2.00906 -0.00035 0.00144 -0.00226 -0.00087 2.00819 A49 1.33856 -0.00080 -0.01103 -0.00211 -0.01319 1.32537 A50 1.75213 -0.00010 -0.01148 -0.00157 -0.01308 1.73905 A51 0.72202 0.00097 -0.00057 0.00070 0.00002 0.72204 A52 2.16774 0.00037 -0.01000 -0.00051 -0.01055 2.15719 A53 1.53527 -0.00007 -0.00774 -0.00436 -0.01224 1.52303 A54 1.39206 0.00016 0.01127 0.00236 0.01371 1.40577 A55 1.49889 -0.00023 -0.00924 -0.00249 -0.01165 1.48724 A56 2.05957 0.00119 0.01139 0.00287 0.01422 2.07379 A57 2.08872 -0.00006 0.00063 0.00184 0.00224 2.09096 A58 2.08777 0.00009 0.00229 0.00079 0.00319 2.09096 A59 2.00841 -0.00030 0.00090 -0.00171 -0.00085 2.00756 A60 1.33700 -0.00083 -0.01152 -0.00219 -0.01379 1.32321 D1 0.21473 0.00076 0.00674 0.01017 0.01696 0.23169 D2 2.86794 0.00006 0.01652 0.01256 0.02908 2.89702 D3 -1.67488 0.00055 0.02672 0.01389 0.04057 -1.63431 D4 -1.69342 0.00058 0.02575 0.01472 0.04045 -1.65297 D5 3.12696 0.00045 0.00482 -0.00101 0.00392 3.13087 D6 -0.50302 -0.00025 0.01460 0.00138 0.01604 -0.48698 D7 1.23735 0.00024 0.02480 0.00272 0.02753 1.26487 D8 1.21880 0.00028 0.02383 0.00355 0.02741 1.24621 D9 1.96563 0.00014 -0.01668 -0.00395 -0.02066 1.94497 D10 -1.66435 -0.00056 -0.00690 -0.00156 -0.00854 -1.67289 D11 0.07602 -0.00007 0.00331 -0.00023 0.00295 0.07897 D12 0.05747 -0.00003 0.00234 0.00061 0.00283 0.06031 D13 -0.20836 -0.00075 -0.00599 -0.01108 -0.01713 -0.22549 D14 -2.86597 -0.00006 -0.01721 -0.01227 -0.02949 -2.89546 D15 1.67986 -0.00054 -0.02557 -0.01448 -0.04002 1.63985 D16 1.70499 -0.00057 -0.02535 -0.01584 -0.04114 1.66384 D17 -3.12044 -0.00045 -0.00407 0.00005 -0.00413 -3.12458 D18 0.50513 0.00025 -0.01530 -0.00115 -0.01650 0.48863 D19 -1.23222 -0.00023 -0.02366 -0.00335 -0.02702 -1.25924 D20 -1.20710 -0.00027 -0.02344 -0.00471 -0.02815 -1.23525 D21 -1.95073 -0.00023 0.01578 0.00190 0.01769 -1.93304 D22 1.67484 0.00047 0.00456 0.00071 0.00533 1.68017 D23 -0.06251 -0.00001 -0.00380 -0.00149 -0.00519 -0.06770 D24 -0.03739 -0.00004 -0.00358 -0.00286 -0.00632 -0.04371 D25 3.08713 0.00005 0.00776 0.00606 0.01390 3.10103 D26 -1.10359 -0.00013 -0.00055 0.00118 0.00046 -1.10312 D27 -1.61786 -0.00044 -0.00445 -0.00082 -0.00535 -1.62321 D28 -3.09936 0.00002 -0.00707 -0.00433 -0.01141 -3.11077 D29 1.08978 0.00020 0.00179 0.00057 0.00253 1.09232 D30 1.61785 0.00039 0.00494 0.00069 0.00566 1.62350 D31 1.34505 -0.00044 -0.00691 -0.00124 -0.00809 1.33696 D32 -2.26339 -0.00104 0.00225 0.00211 0.00430 -2.25909 D33 -0.81537 -0.00100 -0.00156 -0.00187 -0.00356 -0.81893 D34 -0.52148 -0.00088 -0.00407 -0.00167 -0.00585 -0.52732 D35 -0.95701 -0.00010 -0.00525 -0.00075 -0.00555 -0.96256 D36 -1.61772 -0.00039 -0.00413 -0.00088 -0.00506 -1.62278 D37 3.08797 -0.00002 0.00931 0.00488 0.01421 3.10218 D38 -1.10305 -0.00016 -0.00006 0.00069 0.00049 -1.10256 D39 -1.34532 0.00049 0.00972 0.00096 0.01061 -1.33471 D40 2.25913 0.00108 -0.00087 -0.00120 -0.00201 2.25713 D41 0.81502 0.00097 0.00114 0.00178 0.00307 0.81808 D42 0.53101 0.00088 0.00179 0.00112 0.00301 0.53403 D43 0.94302 0.00016 0.00636 0.00241 0.00827 0.95129 D44 1.61849 0.00044 0.00482 0.00063 0.00552 1.62401 D45 -3.09708 -0.00005 -0.00616 -0.00561 -0.01184 -3.10892 D46 1.09106 0.00018 0.00162 0.00013 0.00194 1.09299 D47 0.07583 -0.00003 0.00285 0.00004 0.00278 0.07860 D48 0.05717 -0.00001 0.00193 0.00088 0.00270 0.05987 D49 1.96466 0.00020 -0.01684 -0.00344 -0.02029 1.94438 D50 -1.66491 -0.00050 -0.00520 -0.00148 -0.00673 -1.67165 D51 -1.67481 0.00053 0.02550 0.01388 0.03934 -1.63547 D52 -1.69347 0.00055 0.02458 0.01472 0.03926 -1.65421 D53 0.21403 0.00075 0.00582 0.01040 0.01627 0.23030 D54 2.86763 0.00006 0.01745 0.01235 0.02983 2.89746 D55 1.23789 0.00023 0.02312 0.00274 0.02586 1.26376 D56 1.21923 0.00025 0.02220 0.00358 0.02579 1.24502 D57 3.12673 0.00045 0.00343 -0.00074 0.00280 3.12953 D58 -0.50284 -0.00025 0.01507 0.00122 0.01635 -0.48649 D59 -0.06248 0.00003 -0.00452 -0.00123 -0.00563 -0.06812 D60 -0.03726 -0.00002 -0.00425 -0.00260 -0.00674 -0.04400 D61 -1.95268 -0.00017 0.01540 0.00257 0.01799 -1.93469 D62 1.67313 0.00053 0.00649 0.00092 0.00750 1.68063 D63 1.68203 -0.00056 -0.02752 -0.01472 -0.04220 1.63983 D64 1.70726 -0.00061 -0.02725 -0.01610 -0.04331 1.66395 D65 -0.20816 -0.00077 -0.00760 -0.01093 -0.01858 -0.22674 D66 -2.86553 -0.00007 -0.01650 -0.01258 -0.02907 -2.89460 D67 -1.23081 -0.00025 -0.02532 -0.00340 -0.02873 -1.25954 D68 -1.20558 -0.00029 -0.02505 -0.00478 -0.02984 -1.23542 D69 -3.12100 -0.00045 -0.00541 0.00040 -0.00511 -3.12611 D70 0.50481 0.00025 -0.01431 -0.00125 -0.01560 0.48921 D71 -0.81566 -0.00100 -0.00099 -0.00194 -0.00305 -0.81871 D72 -0.52187 -0.00090 -0.00291 -0.00186 -0.00487 -0.52675 D73 1.34653 -0.00048 -0.00956 -0.00132 -0.01083 1.33570 D74 -2.26172 -0.00107 0.00133 0.00172 0.00299 -2.25872 D75 0.81505 0.00098 0.00166 0.00170 0.00351 0.81856 D76 0.53068 0.00086 0.00296 0.00094 0.00402 0.53469 D77 -1.34335 0.00044 0.00666 0.00084 0.00744 -1.33591 D78 2.26114 0.00105 -0.00176 -0.00164 -0.00333 2.25781 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.081992 0.001800 NO RMS Displacement 0.012251 0.001200 NO Predicted change in Energy=-3.600030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133221 1.831341 0.048275 2 1 0 0.029307 0.770014 -0.099513 3 6 0 -1.004132 2.610329 -0.002946 4 1 0 -1.971263 2.145264 0.028479 5 1 0 -0.974702 3.618064 0.357000 6 6 0 1.399859 2.375552 -0.001105 7 1 0 2.258761 1.732218 0.025835 8 1 0 1.565818 3.369437 0.360313 9 6 0 0.317186 3.747114 -2.170952 10 1 0 0.416172 4.808992 -2.023853 11 6 0 -0.947087 3.196786 -2.122581 12 1 0 -1.809115 3.835722 -2.155414 13 1 0 -1.106716 2.201029 -2.482005 14 6 0 1.457938 2.973478 -2.118055 15 1 0 2.422913 3.443216 -2.144290 16 1 0 1.434774 1.966159 -2.479086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076594 0.000000 3 C 1.379499 2.112837 0.000000 4 H 2.127861 2.431044 1.073599 0.000000 5 H 2.124896 3.054149 1.070494 1.808369 0.000000 6 C 1.379483 2.113255 2.415429 3.379108 2.703815 7 H 2.127968 2.431464 3.379110 4.250144 3.757841 8 H 2.124956 3.054391 2.704227 3.757613 2.552659 9 C 2.937516 3.638250 2.781801 3.555337 2.841861 10 H 3.638706 4.490668 3.306879 4.123998 3.003548 11 C 2.782826 3.306867 2.200009 2.604168 2.515265 12 H 3.556186 4.123723 2.604363 2.766465 2.656284 13 H 2.841906 3.002436 2.514714 2.655764 3.175746 14 C 2.784302 3.312213 3.266092 4.129524 3.529749 15 H 3.556426 4.129948 4.125978 5.070935 4.222654 16 H 2.846009 3.011390 3.534754 4.233325 4.071577 6 7 8 9 10 6 C 0.000000 7 H 1.073461 0.000000 8 H 1.070502 1.809014 0.000000 9 C 2.785965 3.557442 2.847635 0.000000 10 H 3.313726 4.130726 3.013014 1.076578 0.000000 11 C 3.268522 4.127725 3.536843 1.379706 2.113630 12 H 4.131665 5.072494 4.235148 2.128204 2.432378 13 H 3.531040 4.223208 4.072639 2.124766 3.054597 14 C 2.200538 2.603519 2.512117 1.379357 2.112644 15 H 2.603803 2.768375 2.648225 2.127710 2.430403 16 H 2.511814 2.647322 3.169944 2.125029 3.053929 11 12 13 14 15 11 C 0.000000 12 H 1.073504 0.000000 13 H 1.070607 1.808935 0.000000 14 C 2.415374 3.379127 2.703070 0.000000 15 H 3.379068 4.250206 3.757041 1.073554 0.000000 16 H 2.704588 3.758037 2.552321 1.070313 1.808370 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 1.436915 -0.005260 -0.303605 2 1 0 1.824714 -0.009628 -1.307920 3 6 0 1.065679 -1.210137 0.256282 4 1 0 1.360026 -2.129799 -0.212970 5 1 0 0.892568 -1.275287 1.310674 6 6 0 1.075550 1.205265 0.250489 7 1 0 1.372219 2.120307 -0.225958 8 1 0 0.904445 1.277337 1.304767 9 6 0 -1.437150 0.003134 0.303585 10 1 0 -1.825601 0.002544 1.307640 11 6 0 -1.073816 -1.204465 -0.256131 12 1 0 -1.373379 -2.122201 0.213373 13 1 0 -0.900340 -1.270064 -1.310550 14 6 0 -1.067180 1.210893 -0.250550 15 1 0 -1.359150 2.127965 0.225110 16 1 0 -0.895492 1.282245 -1.304590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5696654 3.6649613 2.3304154 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 227.8507861015 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) = -231.615037871 A.U. after 12 cycles Convg = 0.2091D-08 -V/T = 2.0020 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 -0.000000111 -0.002713957 0.002766818 2 1 0.000104479 0.000652244 -0.001479266 3 6 -0.000675331 0.002106294 -0.011281487 4 1 -0.000682163 0.000041864 -0.000291510 5 1 -0.000009517 0.001957463 -0.000025209 6 6 0.000545331 0.002163569 -0.011267253 7 1 0.000745560 -0.000098856 -0.000121026 8 1 0.000430506 0.001827010 0.000087493 9 6 0.000375428 0.002615379 -0.002745440 10 1 -0.000162349 -0.000642308 0.001490824 11 6 -0.000677428 -0.002014192 0.011450028 12 1 -0.000726609 0.000093891 0.000239526 13 1 -0.000451739 -0.001794840 0.000014529 14 6 0.000488253 -0.002127071 0.011090127 15 1 0.000706237 -0.000040095 0.000189741 16 1 -0.000010546 -0.002026395 -0.000117896 ------------------------------------------------------------------- Cartesian Forces: Max 0.011450028 RMS 0.003474503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003193311 RMS 0.000792858 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 6 7 8 DE= -4.36D-04 DEPred=-3.60D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.4270D+00 6.3318D-01 Trust test= 1.21D+00 RLast= 2.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01056 0.01303 0.02862 0.03183 0.03926 Eigenvalues --- 0.03994 0.04292 0.04413 0.04644 0.04654 Eigenvalues --- 0.05140 0.05239 0.05458 0.05824 0.06228 Eigenvalues --- 0.06601 0.06904 0.07688 0.08964 0.10276 Eigenvalues --- 0.10332 0.10674 0.12379 0.13052 0.13327 Eigenvalues --- 0.13822 0.25199 0.27448 0.27721 0.29562 Eigenvalues --- 0.29643 0.29731 0.30134 0.33599 0.36365 Eigenvalues --- 0.36536 0.36596 0.36743 0.40496 0.59743 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.95361367D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84272 -1.35657 0.51384 Iteration 1 RMS(Cart)= 0.00393003 RMS(Int)= 0.00009161 Iteration 2 RMS(Cart)= 0.00002239 RMS(Int)= 0.00008811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008811 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001218 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001370 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03447 -0.00045 -0.00216 0.00104 -0.00112 2.03335 R2 2.60688 0.00192 0.00390 -0.00092 0.00295 2.60983 R3 2.60685 0.00170 0.00323 -0.00070 0.00248 2.60933 R4 5.37042 -0.00072 0.00344 -0.00281 0.00060 5.37103 R5 5.37818 -0.00070 0.00220 -0.00293 -0.00073 5.37745 R6 2.02881 0.00119 0.00166 -0.00072 0.00089 2.02970 R7 2.02294 0.00224 0.00454 -0.00013 0.00442 2.02736 R8 4.15741 -0.00319 0.00000 0.00000 -0.00004 4.15738 R9 4.92153 -0.00170 -0.00365 -0.00304 -0.00660 4.91494 R10 4.75212 -0.00143 0.00532 -0.00517 0.00026 4.75238 R11 4.92116 -0.00168 -0.00425 -0.00307 -0.00723 4.91393 R12 5.37034 -0.00071 0.00253 -0.00249 0.00001 5.37035 R13 4.75316 -0.00143 0.00535 -0.00529 0.00019 4.75335 R14 2.02855 0.00124 0.00207 -0.00085 0.00118 2.02973 R15 2.02295 0.00219 0.00427 0.00004 0.00431 2.02726 R16 4.15841 -0.00313 0.00000 0.00000 -0.00004 4.15837 R17 4.92047 -0.00161 -0.00380 -0.00268 -0.00640 4.91407 R18 4.74664 -0.00134 0.00672 -0.00471 0.00215 4.74879 R19 4.91994 -0.00163 -0.00302 -0.00259 -0.00552 4.91441 R20 5.38125 -0.00073 0.00275 -0.00352 -0.00079 5.38046 R21 4.74721 -0.00136 0.00638 -0.00463 0.00186 4.74907 R22 2.03444 -0.00044 -0.00214 0.00104 -0.00110 2.03334 R23 2.60727 0.00177 0.00336 -0.00065 0.00267 2.60994 R24 2.60661 0.00181 0.00361 -0.00091 0.00267 2.60928 R25 2.02863 0.00125 0.00194 -0.00083 0.00107 2.02970 R26 2.02315 0.00219 0.00424 -0.00003 0.00422 2.02737 R27 2.02872 0.00119 0.00179 -0.00075 0.00100 2.02973 R28 2.02260 0.00228 0.00479 -0.00016 0.00463 2.02723 A1 2.06236 0.00013 -0.00046 -0.00030 -0.00099 2.06137 A2 2.06306 0.00012 -0.00072 -0.00036 -0.00136 2.06170 A3 1.53469 -0.00034 -0.01051 -0.00395 -0.01445 1.52024 A4 1.53973 -0.00038 -0.01135 -0.00426 -0.01556 1.52417 A5 2.13285 -0.00035 -0.00073 -0.00092 -0.00133 2.13152 A6 1.89371 0.00026 0.00196 -0.00114 0.00082 1.89452 A7 1.89381 0.00025 0.00225 -0.00122 0.00105 1.89485 A8 0.93068 0.00075 0.00104 -0.00013 0.00097 0.93165 A9 2.09094 -0.00013 0.00179 0.00050 0.00243 2.09337 A10 2.09028 0.00000 0.00072 0.00019 0.00085 2.09113 A11 1.73648 0.00017 -0.00150 0.00117 -0.00031 1.73616 A12 2.15462 0.00058 -0.00053 0.00138 0.00086 2.15548 A13 2.00723 -0.00019 -0.00146 0.00080 -0.00065 2.00658 A14 1.52035 0.00001 -0.00412 -0.00177 -0.00580 1.51455 A15 1.49232 0.00000 -0.00288 -0.00178 -0.00468 1.48764 A16 1.41362 0.00004 0.00151 -0.00274 -0.00128 1.41233 A17 2.07809 0.00085 0.00214 -0.00236 -0.00019 2.07790 A18 0.72153 0.00083 0.00057 0.00057 0.00121 0.72274 A19 1.32446 -0.00043 -0.00215 0.00243 0.00034 1.32480 A20 2.09133 -0.00014 0.00130 0.00039 0.00186 2.09319 A21 2.09039 0.00005 0.00123 0.00039 0.00156 2.09195 A22 1.73743 0.00022 -0.00187 0.00132 -0.00055 1.73688 A23 2.15555 0.00060 -0.00090 0.00152 0.00063 2.15618 A24 2.00854 -0.00026 -0.00188 0.00032 -0.00153 2.00702 A25 1.52280 0.00000 -0.00375 -0.00177 -0.00540 1.51740 A26 1.48665 0.00000 -0.00195 -0.00100 -0.00295 1.48371 A27 1.40634 0.00006 0.00226 -0.00222 -0.00003 1.40631 A28 2.07400 0.00088 0.00281 -0.00206 0.00077 2.07478 A29 0.72176 0.00083 0.00065 0.00054 0.00128 0.72304 A30 1.32333 -0.00044 -0.00227 0.00229 0.00007 1.32340 A31 0.93053 0.00075 0.00107 -0.00016 0.00098 0.93151 A32 1.53583 -0.00039 -0.01111 -0.00400 -0.01507 1.52076 A33 1.89270 0.00028 0.00209 -0.00104 0.00106 1.89376 A34 1.53984 -0.00034 -0.01093 -0.00433 -0.01524 1.52460 A35 1.89413 0.00023 0.00219 -0.00127 0.00093 1.89506 A36 2.06336 0.00006 -0.00122 -0.00039 -0.00187 2.06149 A37 2.06227 0.00016 -0.00003 -0.00032 -0.00058 2.06170 A38 2.13266 -0.00034 -0.00068 -0.00088 -0.00124 2.13142 A39 1.73541 0.00023 -0.00162 0.00145 -0.00017 1.73524 A40 0.72126 0.00084 0.00071 0.00066 0.00145 0.72271 A41 2.15364 0.00062 -0.00065 0.00169 0.00105 2.15469 A42 1.52056 -0.00001 -0.00389 -0.00174 -0.00552 1.51504 A43 1.41326 0.00004 0.00143 -0.00283 -0.00146 1.41180 A44 1.49236 -0.00002 -0.00255 -0.00161 -0.00417 1.48820 A45 2.07727 0.00087 0.00226 -0.00233 -0.00004 2.07723 A46 2.09133 -0.00012 0.00173 0.00037 0.00226 2.09359 A47 2.08960 0.00002 0.00111 0.00048 0.00152 2.09112 A48 2.00819 -0.00025 -0.00190 0.00046 -0.00141 2.00678 A49 1.32537 -0.00043 -0.00222 0.00219 0.00002 1.32539 A50 1.73905 0.00016 -0.00177 0.00094 -0.00081 1.73824 A51 0.72204 0.00081 0.00048 0.00047 0.00101 0.72306 A52 2.15719 0.00056 -0.00082 0.00110 0.00030 2.15749 A53 1.52303 0.00002 -0.00407 -0.00183 -0.00580 1.51723 A54 1.40577 0.00006 0.00246 -0.00209 0.00032 1.40609 A55 1.48724 0.00001 -0.00236 -0.00122 -0.00360 1.48364 A56 2.07379 0.00085 0.00280 -0.00201 0.00081 2.07460 A57 2.09096 -0.00015 0.00138 0.00054 0.00206 2.09302 A58 2.09096 0.00001 0.00084 0.00015 0.00092 2.09188 A59 2.00756 -0.00020 -0.00144 0.00063 -0.00079 2.00677 A60 1.32321 -0.00044 -0.00233 0.00249 0.00022 1.32343 D1 0.23169 0.00071 0.00885 0.00436 0.01315 0.24484 D2 2.89702 -0.00012 0.01118 0.00807 0.01924 2.91626 D3 -1.63431 0.00023 0.01263 0.00533 0.01799 -1.61632 D4 -1.65297 0.00033 0.01332 0.00537 0.01872 -1.63426 D5 3.13087 0.00021 -0.00058 -0.00328 -0.00398 3.12689 D6 -0.48698 -0.00062 0.00174 0.00042 0.00211 -0.48488 D7 1.26487 -0.00027 0.00319 -0.00232 0.00085 1.26573 D8 1.24621 -0.00017 0.00388 -0.00228 0.00158 1.24779 D9 1.94497 0.00045 -0.00396 -0.00159 -0.00553 1.93944 D10 -1.67289 -0.00038 -0.00164 0.00212 0.00056 -1.67233 D11 0.07897 -0.00002 -0.00018 -0.00062 -0.00070 0.07827 D12 0.06031 0.00007 0.00050 -0.00058 0.00003 0.06033 D13 -0.22549 -0.00075 -0.00961 -0.00533 -0.01487 -0.24036 D14 -2.89546 0.00016 -0.01097 -0.00804 -0.01900 -2.91447 D15 1.63985 -0.00026 -0.01309 -0.00584 -0.01895 1.62089 D16 1.66384 -0.00037 -0.01422 -0.00631 -0.02057 1.64327 D17 -3.12458 -0.00025 -0.00020 0.00231 0.00222 -3.12236 D18 0.48863 0.00065 -0.00156 -0.00040 -0.00191 0.48672 D19 -1.25924 0.00024 -0.00369 0.00180 -0.00187 -1.26111 D20 -1.23525 0.00013 -0.00481 0.00133 -0.00348 -1.23873 D21 -1.93304 -0.00053 0.00218 0.00031 0.00248 -1.93055 D22 1.68017 0.00037 0.00081 -0.00240 -0.00164 1.67853 D23 -0.06770 -0.00005 -0.00131 -0.00020 -0.00160 -0.06930 D24 -0.04371 -0.00015 -0.00244 -0.00066 -0.00321 -0.04692 D25 3.10103 -0.00011 0.00546 0.00356 0.00901 3.11004 D26 -1.10312 -0.00008 0.00083 0.00156 0.00251 -1.10061 D27 -1.62321 -0.00036 -0.00092 0.00119 0.00032 -1.62290 D28 -3.11077 0.00018 -0.00391 -0.00260 -0.00654 -3.11730 D29 1.09232 0.00015 0.00069 -0.00054 0.00002 1.09234 D30 1.62350 0.00033 0.00079 -0.00084 -0.00007 1.62344 D31 1.33696 -0.00009 -0.00124 -0.00005 -0.00134 1.33562 D32 -2.25909 -0.00087 0.00181 0.00342 0.00525 -2.25385 D33 -0.81893 -0.00079 -0.00174 -0.00010 -0.00176 -0.82069 D34 -0.52732 -0.00052 -0.00164 0.00033 -0.00124 -0.52856 D35 -0.96256 -0.00021 -0.00044 0.00024 -0.00055 -0.96312 D36 -1.62278 -0.00034 -0.00093 0.00079 -0.00013 -1.62290 D37 3.10218 -0.00019 0.00447 0.00321 0.00770 3.10988 D38 -1.10256 -0.00011 0.00046 0.00127 0.00183 -1.10073 D39 -1.33471 0.00003 0.00111 -0.00038 0.00076 -1.33395 D40 2.25713 0.00087 -0.00099 -0.00299 -0.00400 2.25313 D41 0.81808 0.00077 0.00166 0.00018 0.00176 0.81984 D42 0.53403 0.00054 0.00110 -0.00076 0.00027 0.53430 D43 0.95129 0.00027 0.00184 0.00057 0.00278 0.95407 D44 1.62401 0.00035 0.00076 -0.00119 -0.00046 1.62355 D45 -3.10892 0.00010 -0.00501 -0.00295 -0.00794 -3.11686 D46 1.09299 0.00012 0.00032 -0.00075 -0.00056 1.09243 D47 0.07860 0.00002 0.00004 -0.00063 -0.00049 0.07811 D48 0.05987 0.00010 0.00072 -0.00058 0.00025 0.06011 D49 1.94438 0.00049 -0.00352 -0.00140 -0.00491 1.93946 D50 -1.67165 -0.00039 -0.00148 0.00181 0.00038 -1.67126 D51 -1.63547 0.00026 0.01258 0.00552 0.01812 -1.61735 D52 -1.65421 0.00035 0.01326 0.00557 0.01886 -1.63535 D53 0.23030 0.00074 0.00902 0.00475 0.01370 0.24400 D54 2.89746 -0.00015 0.01106 0.00796 0.01899 2.91646 D55 1.26376 -0.00023 0.00315 -0.00211 0.00102 1.26477 D56 1.24502 -0.00015 0.00382 -0.00206 0.00176 1.24678 D57 3.12953 0.00024 -0.00041 -0.00288 -0.00340 3.12613 D58 -0.48649 -0.00064 0.00162 0.00033 0.00189 -0.48460 D59 -0.06812 -0.00001 -0.00110 -0.00013 -0.00133 -0.06944 D60 -0.04400 -0.00012 -0.00225 -0.00060 -0.00296 -0.04696 D61 -1.93469 -0.00048 0.00274 0.00068 0.00340 -1.93128 D62 1.68063 0.00036 0.00108 -0.00262 -0.00161 1.67902 D63 1.63983 -0.00024 -0.01337 -0.00570 -0.01910 1.62074 D64 1.66395 -0.00036 -0.01452 -0.00617 -0.02073 1.64322 D65 -0.22674 -0.00072 -0.00953 -0.00489 -0.01437 -0.24110 D66 -2.89460 0.00012 -0.01118 -0.00819 -0.01938 -2.91398 D67 -1.25954 0.00026 -0.00379 0.00194 -0.00182 -1.26136 D68 -1.23542 0.00015 -0.00494 0.00147 -0.00345 -1.23888 D69 -3.12611 -0.00021 0.00005 0.00275 0.00291 -3.12320 D70 0.48921 0.00063 -0.00160 -0.00055 -0.00211 0.48710 D71 -0.81871 -0.00080 -0.00177 -0.00016 -0.00186 -0.82057 D72 -0.52675 -0.00056 -0.00176 0.00022 -0.00147 -0.52821 D73 1.33570 -0.00006 -0.00142 0.00025 -0.00119 1.33451 D74 -2.25872 -0.00087 0.00145 0.00329 0.00476 -2.25396 D75 0.81856 0.00076 0.00162 0.00008 0.00161 0.82017 D76 0.53469 0.00050 0.00099 -0.00089 0.00003 0.53472 D77 -1.33591 0.00007 0.00090 -0.00003 0.00091 -1.33500 D78 2.25781 0.00086 -0.00139 -0.00316 -0.00458 2.25322 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.027944 0.001800 NO RMS Displacement 0.003925 0.001200 NO Predicted change in Energy=-4.914464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133565 1.831797 0.049209 2 1 0 0.030682 0.773252 -0.114114 3 6 0 -1.004941 2.611835 -0.002546 4 1 0 -1.973709 2.148851 0.025155 5 1 0 -0.975688 3.622656 0.355714 6 6 0 1.400779 2.377968 -0.000465 7 1 0 2.262088 1.736738 0.024615 8 1 0 1.567218 3.374843 0.359256 9 6 0 0.317452 3.746545 -2.171864 10 1 0 0.415928 4.805585 -2.009066 11 6 0 -0.948005 3.195438 -2.122951 12 1 0 -1.812026 3.832795 -2.152525 13 1 0 -1.109113 2.196935 -2.480746 14 6 0 1.458565 2.970937 -2.118794 15 1 0 2.425460 3.438066 -2.142515 16 1 0 1.434678 1.960474 -2.478262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381063 2.113138 0.000000 4 H 2.131128 2.435006 1.074073 0.000000 5 H 2.128747 3.058206 1.072830 1.810363 0.000000 6 C 1.380797 2.113101 2.417061 3.382354 2.706234 7 H 2.130787 2.434486 3.382309 4.255798 3.761583 8 H 2.128962 3.058316 2.707228 3.762026 2.554955 9 C 2.938238 3.627264 2.782486 3.553721 2.841868 10 H 3.627622 4.472020 3.295077 4.111770 2.987993 11 C 2.783450 3.295488 2.199989 2.600341 2.515366 12 H 3.554849 4.112359 2.600872 2.757552 2.652335 13 H 2.842226 2.987801 2.514850 2.651298 3.177419 14 C 2.784511 3.299608 3.267464 4.129509 3.531787 15 H 3.554790 4.117111 4.126715 5.070853 4.224101 16 H 2.845622 2.994979 3.536267 4.233165 4.074817 6 7 8 9 10 6 C 0.000000 7 H 1.074086 0.000000 8 H 1.072782 1.810585 0.000000 9 C 2.785960 3.556045 2.847217 0.000000 10 H 3.301171 4.118493 2.996905 1.075995 0.000000 11 C 3.269555 4.128504 3.538345 1.381120 2.113258 12 H 4.131585 5.072652 4.235334 2.131312 2.435299 13 H 3.533288 4.225354 4.076252 2.128800 3.058315 14 C 2.200516 2.600596 2.513102 1.380769 2.113070 15 H 2.600415 2.760010 2.645644 2.130661 2.434365 16 H 2.512952 2.645573 3.173250 2.128879 3.058210 11 12 13 14 15 11 C 0.000000 12 H 1.074072 0.000000 13 H 1.072838 1.810484 0.000000 14 C 2.417023 3.382411 2.706115 0.000000 15 H 3.382235 4.255843 3.761384 1.074085 0.000000 16 H 2.707132 3.762018 2.554759 1.072764 1.810429 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 1.436976 -0.005280 -0.305189 2 1 0 1.808065 -0.008909 -1.315168 3 6 0 1.065547 -1.211340 0.255876 4 1 0 1.354720 -2.132867 -0.214017 5 1 0 0.891281 -1.276936 1.312424 6 6 0 1.075570 1.205696 0.251159 7 1 0 1.368851 2.122894 -0.224649 8 1 0 0.903344 1.277986 1.307556 9 6 0 -1.437159 0.003677 0.305144 10 1 0 -1.808754 0.002874 1.314937 11 6 0 -1.074119 -1.205089 -0.255730 12 1 0 -1.369352 -2.124618 0.214308 13 1 0 -0.899654 -1.271923 -1.312175 14 6 0 -1.066824 1.211918 -0.251210 15 1 0 -1.354427 2.131187 0.224065 16 1 0 -0.894020 1.282826 -1.307588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595725 3.6674099 2.3306853 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 227.7437830557 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) = -231.615151683 A.U. after 10 cycles Convg = 0.4079D-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 -0.000034153 -0.000594015 0.001664083 2 1 0.000022781 0.000108983 -0.000578032 3 6 0.000240465 0.002904419 -0.011045687 4 1 -0.000197419 0.000000497 -0.000167763 5 1 0.000081870 0.000125481 -0.000204969 6 6 0.000209782 0.002991861 -0.010941204 7 1 0.000202794 0.000008653 -0.000098968 8 1 -0.000092357 0.000130250 -0.000134154 9 6 0.000045419 0.000574067 -0.001642295 10 1 -0.000014488 -0.000109772 0.000585204 11 6 -0.000185085 -0.002939929 0.011170319 12 1 -0.000185764 0.000034315 0.000166427 13 1 0.000048756 -0.000114188 0.000176120 14 6 -0.000228295 -0.002948163 0.010798015 15 1 0.000207473 -0.000042073 0.000111667 16 1 -0.000121778 -0.000130386 0.000141237 ------------------------------------------------------------------- Cartesian Forces: Max 0.011170319 RMS 0.003308129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002967003 RMS 0.000630416 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 6 7 8 9 DE= -1.14D-04 DEPred=-4.91D-05 R= 2.32D+00 SS= 1.41D+00 RLast= 8.49D-02 DXNew= 1.4270D+00 2.5475D-01 Trust test= 2.32D+00 RLast= 8.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01007 0.01250 0.02866 0.03175 0.03532 Eigenvalues --- 0.03942 0.03987 0.04407 0.04475 0.04634 Eigenvalues --- 0.05127 0.05229 0.05460 0.05810 0.06214 Eigenvalues --- 0.06590 0.06837 0.07656 0.08751 0.10261 Eigenvalues --- 0.10293 0.10647 0.12386 0.13064 0.13342 Eigenvalues --- 0.13812 0.25201 0.27458 0.27726 0.29164 Eigenvalues --- 0.29607 0.29762 0.30172 0.33700 0.36371 Eigenvalues --- 0.36536 0.36598 0.36749 0.40500 0.50911 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-7.35444811D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91370 -1.43425 0.80848 -0.28794 Iteration 1 RMS(Cart)= 0.00167461 RMS(Int)= 0.00004391 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00004336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004336 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03335 -0.00002 0.00021 -0.00034 -0.00012 2.03322 R2 2.60983 0.00051 0.00056 0.00026 0.00083 2.61066 R3 2.60933 0.00050 0.00048 0.00030 0.00080 2.61013 R4 5.37103 -0.00105 -0.00137 0.00289 0.00155 5.37258 R5 5.37745 -0.00101 -0.00158 0.00295 0.00140 5.37884 R6 2.02970 0.00091 -0.00010 0.00055 0.00045 2.03016 R7 2.02736 0.00060 0.00133 -0.00073 0.00059 2.02795 R8 4.15738 -0.00297 -0.00004 0.00000 0.00003 4.15741 R9 4.91494 -0.00167 -0.00305 -0.00092 -0.00401 4.91093 R10 4.75238 -0.00145 -0.00412 0.00211 -0.00205 4.75033 R11 4.91393 -0.00165 -0.00312 -0.00066 -0.00381 4.91012 R12 5.37035 -0.00102 -0.00110 0.00332 0.00225 5.37260 R13 4.75335 -0.00146 -0.00421 0.00195 -0.00232 4.75104 R14 2.02973 0.00089 -0.00008 0.00058 0.00051 2.03024 R15 2.02726 0.00059 0.00138 -0.00078 0.00060 2.02786 R16 4.15837 -0.00290 -0.00004 0.00000 0.00003 4.15840 R17 4.91407 -0.00160 -0.00265 -0.00069 -0.00335 4.91072 R18 4.74879 -0.00140 -0.00335 0.00243 -0.00097 4.74782 R19 4.91441 -0.00162 -0.00247 -0.00088 -0.00338 4.91104 R20 5.38046 -0.00105 -0.00221 0.00223 0.00004 5.38050 R21 4.74907 -0.00139 -0.00336 0.00246 -0.00095 4.74813 R22 2.03334 -0.00002 0.00022 -0.00034 -0.00012 2.03322 R23 2.60994 0.00048 0.00060 0.00009 0.00072 2.61066 R24 2.60928 0.00052 0.00043 0.00041 0.00085 2.61013 R25 2.02970 0.00092 -0.00011 0.00059 0.00050 2.03020 R26 2.02737 0.00060 0.00131 -0.00074 0.00057 2.02794 R27 2.02973 0.00088 -0.00008 0.00054 0.00047 2.03019 R28 2.02723 0.00059 0.00138 -0.00072 0.00065 2.02788 A1 2.06137 0.00005 -0.00052 -0.00008 -0.00056 2.06081 A2 2.06170 0.00005 -0.00070 -0.00005 -0.00068 2.06102 A3 1.52024 -0.00018 -0.00559 -0.00104 -0.00664 1.51360 A4 1.52417 -0.00019 -0.00609 -0.00132 -0.00743 1.51674 A5 2.13152 -0.00018 -0.00094 -0.00050 -0.00162 2.12990 A6 1.89452 0.00012 -0.00098 -0.00094 -0.00194 1.89259 A7 1.89485 0.00011 -0.00107 -0.00115 -0.00224 1.89262 A8 0.93165 0.00042 0.00018 -0.00101 -0.00087 0.93078 A9 2.09337 -0.00028 0.00110 0.00008 0.00110 2.09447 A10 2.09113 0.00000 0.00019 -0.00064 -0.00042 2.09072 A11 1.73616 0.00009 0.00116 0.00035 0.00150 1.73767 A12 2.15548 0.00042 0.00156 0.00062 0.00217 2.15765 A13 2.00658 -0.00014 0.00027 0.00007 0.00032 2.00690 A14 1.51455 0.00022 -0.00241 -0.00065 -0.00311 1.51145 A15 1.48764 0.00008 -0.00203 -0.00018 -0.00221 1.48543 A16 1.41233 0.00025 -0.00255 0.00114 -0.00138 1.41095 A17 2.07790 0.00077 -0.00198 0.00091 -0.00109 2.07681 A18 0.72274 0.00049 0.00077 -0.00005 0.00069 0.72343 A19 1.32480 -0.00058 0.00217 -0.00081 0.00134 1.32614 A20 2.09319 -0.00026 0.00085 0.00012 0.00087 2.09406 A21 2.09195 0.00001 0.00055 -0.00090 -0.00030 2.09165 A22 1.73688 0.00011 0.00133 0.00049 0.00184 1.73871 A23 2.15618 0.00042 0.00172 0.00073 0.00245 2.15862 A24 2.00702 -0.00017 -0.00030 0.00015 -0.00017 2.00685 A25 1.51740 0.00019 -0.00234 -0.00100 -0.00341 1.51399 A26 1.48371 0.00009 -0.00114 -0.00006 -0.00120 1.48250 A27 1.40631 0.00027 -0.00192 0.00175 -0.00014 1.40617 A28 2.07478 0.00078 -0.00152 0.00124 -0.00031 2.07447 A29 0.72304 0.00048 0.00079 -0.00013 0.00061 0.72365 A30 1.32340 -0.00058 0.00197 -0.00069 0.00126 1.32467 A31 0.93151 0.00042 0.00016 -0.00099 -0.00087 0.93064 A32 1.52076 -0.00019 -0.00581 -0.00106 -0.00688 1.51388 A33 1.89376 0.00014 -0.00085 -0.00085 -0.00172 1.89204 A34 1.52460 -0.00019 -0.00602 -0.00138 -0.00741 1.51718 A35 1.89506 0.00010 -0.00113 -0.00116 -0.00231 1.89275 A36 2.06149 0.00005 -0.00090 0.00001 -0.00083 2.06066 A37 2.06170 0.00005 -0.00039 -0.00015 -0.00048 2.06121 A38 2.13142 -0.00018 -0.00088 -0.00048 -0.00154 2.12989 A39 1.73524 0.00013 0.00151 0.00064 0.00215 1.73739 A40 0.72271 0.00049 0.00090 -0.00009 0.00077 0.72348 A41 2.15469 0.00045 0.00193 0.00086 0.00278 2.15747 A42 1.51504 0.00020 -0.00237 -0.00078 -0.00321 1.51183 A43 1.41180 0.00025 -0.00266 0.00130 -0.00133 1.41047 A44 1.48820 0.00007 -0.00183 -0.00039 -0.00223 1.48596 A45 2.07723 0.00079 -0.00190 0.00103 -0.00089 2.07633 A46 2.09359 -0.00029 0.00097 0.00001 0.00089 2.09448 A47 2.09112 0.00001 0.00057 -0.00078 -0.00017 2.09095 A48 2.00678 -0.00015 -0.00018 0.00018 -0.00002 2.00676 A49 1.32539 -0.00059 0.00190 -0.00085 0.00104 1.32643 A50 1.73824 0.00007 0.00088 0.00016 0.00103 1.73927 A51 0.72306 0.00047 0.00066 -0.00009 0.00053 0.72358 A52 2.15749 0.00039 0.00124 0.00043 0.00166 2.15915 A53 1.51723 0.00020 -0.00242 -0.00090 -0.00339 1.51385 A54 1.40609 0.00027 -0.00175 0.00167 -0.00005 1.40604 A55 1.48364 0.00010 -0.00140 0.00010 -0.00129 1.48235 A56 2.07460 0.00077 -0.00152 0.00119 -0.00035 2.07425 A57 2.09302 -0.00026 0.00100 0.00014 0.00106 2.09408 A58 2.09188 0.00000 0.00021 -0.00072 -0.00047 2.09141 A59 2.00677 -0.00015 0.00013 0.00007 0.00018 2.00695 A60 1.32343 -0.00057 0.00217 -0.00072 0.00143 1.32486 D1 0.24484 0.00056 0.00624 0.00149 0.00775 0.25259 D2 2.91626 -0.00048 0.00991 0.00033 0.01025 2.92651 D3 -1.61632 0.00020 0.00740 0.00192 0.00930 -1.60702 D4 -1.63426 0.00015 0.00768 0.00186 0.00952 -1.62474 D5 3.12689 0.00022 -0.00350 -0.00131 -0.00475 3.12214 D6 -0.48488 -0.00082 0.00018 -0.00246 -0.00224 -0.48712 D7 1.26573 -0.00014 -0.00234 -0.00088 -0.00320 1.26253 D8 1.24779 -0.00019 -0.00206 -0.00094 -0.00298 1.24481 D9 1.93944 0.00042 -0.00184 -0.00067 -0.00252 1.93691 D10 -1.67233 -0.00062 0.00184 -0.00183 -0.00002 -1.67235 D11 0.07827 0.00006 -0.00068 -0.00024 -0.00098 0.07729 D12 0.06033 0.00001 -0.00040 -0.00031 -0.00075 0.05958 D13 -0.24036 -0.00058 -0.00738 -0.00190 -0.00931 -0.24967 D14 -2.91447 0.00049 -0.00979 -0.00043 -0.01023 -2.92469 D15 1.62089 -0.00022 -0.00805 -0.00239 -0.01042 1.61047 D16 1.64327 -0.00019 -0.00884 -0.00266 -0.01148 1.63179 D17 -3.12236 -0.00024 0.00233 0.00090 0.00318 -3.11919 D18 0.48672 0.00082 -0.00007 0.00237 0.00226 0.48897 D19 -1.26111 0.00012 0.00167 0.00041 0.00206 -1.25905 D20 -1.23873 0.00015 0.00088 0.00014 0.00100 -1.23773 D21 -1.93055 -0.00045 0.00019 0.00003 0.00023 -1.93032 D22 1.67853 0.00062 -0.00221 0.00151 -0.00069 1.67784 D23 -0.06930 -0.00009 -0.00047 -0.00046 -0.00088 -0.07018 D24 -0.04692 -0.00006 -0.00127 -0.00073 -0.00194 -0.04886 D25 3.11004 -0.00014 0.00450 -0.00006 0.00445 3.11449 D26 -1.10061 -0.00013 0.00180 -0.00063 0.00112 -1.09950 D27 -1.62290 -0.00025 0.00106 -0.00090 0.00015 -1.62275 D28 -3.11730 0.00017 -0.00323 0.00045 -0.00277 -3.12007 D29 1.09234 0.00016 -0.00049 0.00113 0.00070 1.09304 D30 1.62344 0.00026 -0.00078 0.00074 -0.00003 1.62341 D31 1.33562 0.00017 -0.00014 0.00136 0.00125 1.33687 D32 -2.25385 -0.00086 0.00357 0.00027 0.00385 -2.24999 D33 -0.82069 -0.00047 -0.00046 0.00009 -0.00040 -0.82109 D34 -0.52856 -0.00041 0.00007 0.00059 0.00064 -0.52792 D35 -0.96312 -0.00011 0.00001 0.00007 0.00025 -0.96286 D36 -1.62290 -0.00026 0.00065 -0.00075 -0.00011 -1.62301 D37 3.10988 -0.00015 0.00384 0.00015 0.00399 3.11387 D38 -1.10073 -0.00014 0.00139 -0.00049 0.00086 -1.09988 D39 -1.33395 -0.00018 -0.00044 -0.00165 -0.00211 -1.33606 D40 2.25313 0.00086 -0.00301 -0.00025 -0.00326 2.24987 D41 0.81984 0.00047 0.00053 0.00005 0.00061 0.82045 D42 0.53430 0.00042 -0.00052 -0.00096 -0.00146 0.53284 D43 0.95407 0.00014 0.00110 0.00058 0.00151 0.95558 D44 1.62355 0.00026 -0.00112 0.00090 -0.00020 1.62334 D45 -3.11686 0.00015 -0.00388 0.00064 -0.00325 -3.12011 D46 1.09243 0.00016 -0.00079 0.00128 0.00055 1.09298 D47 0.07811 0.00007 -0.00061 -0.00020 -0.00086 0.07725 D48 0.06011 0.00002 -0.00031 -0.00025 -0.00061 0.05950 D49 1.93946 0.00043 -0.00154 -0.00067 -0.00221 1.93725 D50 -1.67126 -0.00065 0.00150 -0.00204 -0.00056 -1.67182 D51 -1.61735 0.00021 0.00761 0.00213 0.00972 -1.60763 D52 -1.63535 0.00017 0.00791 0.00209 0.00997 -1.62538 D53 0.24400 0.00058 0.00668 0.00167 0.00837 0.25237 D54 2.91646 -0.00050 0.00972 0.00030 0.01003 2.92648 D55 1.26477 -0.00012 -0.00208 -0.00066 -0.00272 1.26205 D56 1.24678 -0.00017 -0.00178 -0.00070 -0.00247 1.24430 D57 3.12613 0.00024 -0.00301 -0.00112 -0.00408 3.12205 D58 -0.48460 -0.00083 0.00003 -0.00249 -0.00242 -0.48702 D59 -0.06944 -0.00007 -0.00032 -0.00043 -0.00070 -0.07015 D60 -0.04696 -0.00004 -0.00111 -0.00072 -0.00179 -0.04875 D61 -1.93128 -0.00043 0.00071 0.00011 0.00084 -1.93045 D62 1.67902 0.00060 -0.00244 0.00133 -0.00108 1.67794 D63 1.62074 -0.00020 -0.00792 -0.00225 -0.01015 1.61058 D64 1.64322 -0.00017 -0.00871 -0.00254 -0.01124 1.63198 D65 -0.24110 -0.00055 -0.00689 -0.00171 -0.00861 -0.24972 D66 -2.91398 0.00047 -0.01004 -0.00049 -0.01053 -2.92451 D67 -1.26136 0.00014 0.00185 0.00052 0.00235 -1.25902 D68 -1.23888 0.00016 0.00105 0.00022 0.00126 -1.23762 D69 -3.12320 -0.00022 0.00287 0.00106 0.00389 -3.11932 D70 0.48710 0.00081 -0.00027 0.00228 0.00197 0.48907 D71 -0.82057 -0.00048 -0.00056 0.00003 -0.00056 -0.82113 D72 -0.52821 -0.00043 -0.00012 0.00050 0.00036 -0.52786 D73 1.33451 0.00020 0.00023 0.00164 0.00189 1.33639 D74 -2.25396 -0.00086 0.00339 0.00031 0.00371 -2.25026 D75 0.82017 0.00046 0.00039 -0.00002 0.00041 0.82058 D76 0.53472 0.00040 -0.00072 -0.00106 -0.00176 0.53297 D77 -1.33500 -0.00015 -0.00003 -0.00136 -0.00142 -1.33642 D78 2.25322 0.00086 -0.00325 -0.00023 -0.00348 2.24975 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.010348 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-1.376445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133560 1.831307 0.051802 2 1 0 0.031317 0.774017 -0.119432 3 6 0 -1.005034 2.611832 -0.002307 4 1 0 -1.974678 2.149986 0.022914 5 1 0 -0.975370 3.623492 0.354486 6 6 0 1.400459 2.379033 -0.000441 7 1 0 2.263306 1.739372 0.023472 8 1 0 1.565978 3.376939 0.357782 9 6 0 0.317841 3.746946 -2.174414 10 1 0 0.416359 4.804653 -2.003590 11 6 0 -0.947675 3.195270 -2.122762 12 1 0 -1.812740 3.831756 -2.150073 13 1 0 -1.108861 2.195993 -2.479264 14 6 0 1.458525 2.970047 -2.119325 15 1 0 2.426604 3.435367 -2.141499 16 1 0 1.433342 1.958704 -2.477250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.381500 2.113127 0.000000 4 H 2.132383 2.436713 1.074313 0.000000 5 H 2.129148 3.059008 1.073144 1.811016 0.000000 6 C 1.381220 2.113003 2.416732 3.382981 2.705405 7 H 2.131918 2.436002 3.382882 4.257829 3.761449 8 H 2.129419 3.059104 2.706502 3.762153 2.553282 9 C 2.942732 3.625377 2.785055 3.554458 2.843057 10 H 3.625659 4.465908 3.291498 4.107437 2.982042 11 C 2.785353 3.291538 2.200004 2.598322 2.514140 12 H 3.555015 4.107775 2.598751 2.752535 2.649034 13 H 2.843044 2.981750 2.513766 2.648141 3.175801 14 C 2.786765 3.295306 3.267905 4.128992 3.531370 15 H 3.555507 4.112048 4.126802 5.070323 4.223596 16 H 2.846361 2.988053 3.535194 4.231077 4.073346 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.073097 1.810982 0.000000 9 C 2.787366 3.556107 2.847239 0.000000 10 H 3.296164 4.112924 2.989326 1.075933 0.000000 11 C 3.268673 4.127512 3.536178 1.381501 2.113032 12 H 4.129887 5.071146 4.232249 2.132406 2.436569 13 H 3.531962 4.224181 4.074092 2.129288 3.059031 14 C 2.200531 2.598810 2.512601 1.381220 2.113122 15 H 2.598643 2.755025 2.643955 2.131912 2.436196 16 H 2.512437 2.643967 3.172758 2.129287 3.059091 11 12 13 14 15 11 C 0.000000 12 H 1.074336 0.000000 13 H 1.073140 1.810948 0.000000 14 C 2.416720 3.382996 2.705585 0.000000 15 H 3.382863 4.257844 3.761602 1.074333 0.000000 16 H 2.706289 3.761970 2.553254 1.073108 1.811031 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 1.439360 -0.002518 -0.304970 2 1 0 1.802464 -0.004858 -1.317781 3 6 0 1.068173 -1.209449 0.255459 4 1 0 1.356218 -2.131374 -0.214893 5 1 0 0.892775 -1.275110 1.312134 6 6 0 1.072907 1.207276 0.251696 7 1 0 1.362394 2.126442 -0.223248 8 1 0 0.899228 1.278160 1.308271 9 6 0 -1.439476 0.001246 0.304915 10 1 0 -1.802971 -0.000160 1.317585 11 6 0 -1.071703 -1.206799 -0.255366 12 1 0 -1.362539 -2.127874 0.214987 13 1 0 -0.896054 -1.273241 -1.311947 14 6 0 -1.069269 1.209918 -0.251707 15 1 0 -1.356245 2.129958 0.223016 16 1 0 -0.895218 1.280010 -1.308283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593604 3.6648237 2.3298886 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 227.7047968528 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) = -231.615171680 A.U. after 10 cycles Convg = 0.6993D-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 -0.000022407 0.000083181 0.000294982 2 1 0.000001511 -0.000039329 -0.000030423 3 6 0.000361206 0.003014768 -0.010951372 4 1 0.000020755 0.000033470 -0.000072010 5 1 0.000035646 -0.000159372 -0.000087084 6 6 0.000282344 0.003047989 -0.010767781 7 1 -0.000014178 0.000080842 -0.000053489 8 1 -0.000133344 -0.000132674 -0.000052344 9 6 -0.000039971 -0.000075976 -0.000285613 10 1 0.000028939 0.000035740 0.000036444 11 6 -0.000235078 -0.003040274 0.010985811 12 1 0.000028856 -0.000040187 0.000090159 13 1 0.000088712 0.000151662 0.000067674 14 6 -0.000307474 -0.003050132 0.010727523 15 1 -0.000013376 -0.000073356 0.000042483 16 1 -0.000082141 0.000163649 0.000055040 ------------------------------------------------------------------- Cartesian Forces: Max 0.010985811 RMS 0.003257360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002977678 RMS 0.000628777 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 6 7 8 9 10 DE= -2.00D-05 DEPred=-1.38D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 4.74D-02 DXNew= 1.4270D+00 1.4226D-01 Trust test= 1.45D+00 RLast= 4.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00904 0.01239 0.02503 0.02932 0.03168 Eigenvalues --- 0.03952 0.03984 0.04404 0.04413 0.04627 Eigenvalues --- 0.05123 0.05228 0.05467 0.05802 0.06211 Eigenvalues --- 0.06420 0.06585 0.07632 0.08309 0.10247 Eigenvalues --- 0.10259 0.10621 0.12381 0.13059 0.13340 Eigenvalues --- 0.13813 0.25208 0.27465 0.27751 0.29498 Eigenvalues --- 0.29636 0.29786 0.30198 0.33634 0.36362 Eigenvalues --- 0.36536 0.36610 0.36776 0.40494 0.57257 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.56423819D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33973 -0.42699 0.04470 0.06808 -0.02552 Iteration 1 RMS(Cart)= 0.00045154 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000512 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03322 0.00004 0.00016 -0.00004 0.00013 2.03335 R2 2.61066 0.00021 -0.00017 0.00001 -0.00016 2.61050 R3 2.61013 0.00024 -0.00011 0.00004 -0.00007 2.61006 R4 5.37258 -0.00115 0.00030 -0.00009 0.00022 5.37279 R5 5.37884 -0.00112 0.00043 -0.00040 0.00003 5.37888 R6 2.03016 0.00077 -0.00001 -0.00009 -0.00010 2.03006 R7 2.02795 0.00035 -0.00041 0.00003 -0.00038 2.02756 R8 4.15741 -0.00298 0.00001 0.00000 0.00001 4.15742 R9 4.91093 -0.00170 -0.00059 -0.00056 -0.00116 4.90977 R10 4.75033 -0.00140 -0.00100 -0.00006 -0.00107 4.74926 R11 4.91012 -0.00168 -0.00044 -0.00042 -0.00087 4.90925 R12 5.37260 -0.00113 0.00064 0.00002 0.00067 5.37326 R13 4.75104 -0.00141 -0.00109 -0.00015 -0.00125 4.74979 R14 2.03024 0.00074 -0.00003 -0.00011 -0.00014 2.03010 R15 2.02786 0.00034 -0.00039 0.00003 -0.00036 2.02750 R16 4.15840 -0.00292 0.00001 0.00000 0.00001 4.15841 R17 4.91072 -0.00165 -0.00037 -0.00040 -0.00078 4.90994 R18 4.74782 -0.00136 -0.00087 0.00017 -0.00071 4.74710 R19 4.91104 -0.00166 -0.00050 -0.00050 -0.00101 4.91003 R20 5.38050 -0.00115 -0.00005 -0.00066 -0.00071 5.37980 R21 4.74813 -0.00136 -0.00082 0.00017 -0.00066 4.74747 R22 2.03322 0.00004 0.00016 -0.00004 0.00013 2.03335 R23 2.61066 0.00021 -0.00016 0.00000 -0.00015 2.61051 R24 2.61013 0.00024 -0.00012 0.00005 -0.00007 2.61006 R25 2.03020 0.00077 -0.00002 -0.00011 -0.00013 2.03007 R26 2.02794 0.00035 -0.00039 0.00001 -0.00037 2.02757 R27 2.03019 0.00075 -0.00002 -0.00009 -0.00011 2.03009 R28 2.02788 0.00033 -0.00042 0.00004 -0.00039 2.02749 A1 2.06081 0.00003 -0.00008 0.00008 0.00002 2.06083 A2 2.06102 0.00003 -0.00007 0.00007 0.00002 2.06104 A3 1.51360 -0.00013 -0.00045 0.00025 -0.00020 1.51340 A4 1.51674 -0.00013 -0.00058 0.00002 -0.00056 1.51618 A5 2.12990 -0.00009 -0.00040 -0.00012 -0.00053 2.12937 A6 1.89259 0.00016 -0.00084 -0.00008 -0.00091 1.89168 A7 1.89262 0.00017 -0.00097 -0.00011 -0.00109 1.89153 A8 0.93078 0.00040 -0.00043 -0.00020 -0.00063 0.93015 A9 2.09447 -0.00031 0.00007 0.00020 0.00027 2.09474 A10 2.09072 0.00003 -0.00025 -0.00009 -0.00034 2.09038 A11 1.73767 0.00004 0.00062 0.00003 0.00065 1.73831 A12 2.15765 0.00033 0.00070 0.00007 0.00077 2.15842 A13 2.00690 -0.00017 0.00024 0.00001 0.00025 2.00715 A14 1.51145 0.00030 -0.00034 -0.00030 -0.00065 1.51080 A15 1.48543 0.00011 -0.00019 -0.00012 -0.00031 1.48512 A16 1.41095 0.00032 -0.00044 -0.00005 -0.00049 1.41046 A17 2.07681 0.00081 -0.00047 -0.00007 -0.00054 2.07627 A18 0.72343 0.00041 0.00010 0.00005 0.00015 0.72358 A19 1.32614 -0.00068 0.00054 0.00006 0.00060 1.32673 A20 2.09406 -0.00029 0.00007 0.00028 0.00034 2.09440 A21 2.09165 0.00002 -0.00030 -0.00029 -0.00059 2.09105 A22 1.73871 0.00003 0.00078 -0.00003 0.00074 1.73946 A23 2.15862 0.00032 0.00083 0.00001 0.00084 2.15946 A24 2.00685 -0.00017 0.00017 0.00010 0.00026 2.00711 A25 1.51399 0.00028 -0.00049 -0.00052 -0.00102 1.51297 A26 1.48250 0.00012 -0.00005 0.00004 -0.00001 1.48250 A27 1.40617 0.00034 -0.00017 0.00036 0.00019 1.40637 A28 2.07447 0.00080 -0.00032 0.00013 -0.00019 2.07428 A29 0.72365 0.00040 0.00006 0.00002 0.00008 0.72373 A30 1.32467 -0.00067 0.00054 0.00020 0.00075 1.32541 A31 0.93064 0.00040 -0.00044 -0.00018 -0.00062 0.93002 A32 1.51388 -0.00013 -0.00045 0.00025 -0.00020 1.51368 A33 1.89204 0.00018 -0.00079 -0.00001 -0.00080 1.89125 A34 1.51718 -0.00014 -0.00062 -0.00005 -0.00067 1.51651 A35 1.89275 0.00015 -0.00098 -0.00014 -0.00113 1.89162 A36 2.06066 0.00004 -0.00006 0.00016 0.00012 2.06078 A37 2.06121 0.00002 -0.00011 0.00000 -0.00009 2.06112 A38 2.12989 -0.00009 -0.00038 -0.00012 -0.00052 2.12937 A39 1.73739 0.00004 0.00084 0.00007 0.00091 1.73830 A40 0.72348 0.00041 0.00010 0.00004 0.00013 0.72361 A41 2.15747 0.00034 0.00090 0.00011 0.00100 2.15847 A42 1.51183 0.00030 -0.00041 -0.00037 -0.00078 1.51105 A43 1.41047 0.00033 -0.00040 0.00003 -0.00037 1.41010 A44 1.48596 0.00011 -0.00026 -0.00023 -0.00049 1.48547 A45 2.07633 0.00081 -0.00042 0.00000 -0.00042 2.07591 A46 2.09448 -0.00031 0.00002 0.00025 0.00026 2.09474 A47 2.09095 0.00002 -0.00025 -0.00022 -0.00046 2.09049 A48 2.00676 -0.00016 0.00021 0.00008 0.00029 2.00704 A49 1.32643 -0.00068 0.00047 0.00007 0.00053 1.32696 A50 1.73927 0.00002 0.00052 -0.00011 0.00041 1.73968 A51 0.72358 0.00040 0.00007 0.00004 0.00010 0.72369 A52 2.15915 0.00030 0.00059 -0.00006 0.00053 2.15968 A53 1.51385 0.00029 -0.00043 -0.00048 -0.00092 1.51293 A54 1.40604 0.00034 -0.00018 0.00033 0.00015 1.40619 A55 1.48235 0.00013 0.00000 0.00011 0.00011 1.48247 A56 2.07425 0.00080 -0.00034 0.00013 -0.00021 2.07404 A57 2.09408 -0.00029 0.00011 0.00024 0.00035 2.09443 A58 2.09141 0.00002 -0.00028 -0.00017 -0.00045 2.09096 A59 2.00695 -0.00018 0.00020 0.00003 0.00023 2.00718 A60 1.32486 -0.00067 0.00059 0.00016 0.00075 1.32561 D1 0.25259 0.00047 0.00103 -0.00044 0.00059 0.25319 D2 2.92651 -0.00066 0.00123 -0.00015 0.00108 2.92759 D3 -1.60702 0.00012 0.00093 -0.00027 0.00066 -1.60636 D4 -1.62474 0.00004 0.00091 -0.00024 0.00067 -1.62407 D5 3.12214 0.00032 -0.00124 -0.00025 -0.00148 3.12066 D6 -0.48712 -0.00081 -0.00104 0.00004 -0.00100 -0.48812 D7 1.26253 -0.00003 -0.00134 -0.00008 -0.00141 1.26111 D8 1.24481 -0.00011 -0.00136 -0.00005 -0.00141 1.24340 D9 1.93691 0.00042 -0.00016 -0.00043 -0.00060 1.93631 D10 -1.67235 -0.00071 0.00003 -0.00014 -0.00011 -1.67247 D11 0.07729 0.00007 -0.00026 -0.00026 -0.00053 0.07676 D12 0.05958 -0.00002 -0.00029 -0.00023 -0.00053 0.05906 D13 -0.24967 -0.00047 -0.00137 0.00024 -0.00114 -0.25081 D14 -2.92469 0.00065 -0.00125 0.00001 -0.00124 -2.92593 D15 1.61047 -0.00013 -0.00121 0.00001 -0.00120 1.60927 D16 1.63179 -0.00006 -0.00137 -0.00026 -0.00163 1.63016 D17 -3.11919 -0.00032 0.00090 0.00005 0.00094 -3.11825 D18 0.48897 0.00080 0.00102 -0.00018 0.00084 0.48981 D19 -1.25905 0.00002 0.00106 -0.00019 0.00087 -1.25818 D20 -1.23773 0.00009 0.00090 -0.00046 0.00044 -1.23728 D21 -1.93032 -0.00042 -0.00026 -0.00002 -0.00028 -1.93060 D22 1.67784 0.00070 -0.00013 -0.00025 -0.00038 1.67746 D23 -0.07018 -0.00008 -0.00009 -0.00025 -0.00034 -0.07052 D24 -0.04886 -0.00001 -0.00025 -0.00053 -0.00077 -0.04963 D25 3.11449 -0.00016 0.00044 -0.00013 0.00031 3.11480 D26 -1.09950 -0.00016 0.00012 0.00002 0.00014 -1.09936 D27 -1.62275 -0.00024 0.00007 -0.00028 -0.00021 -1.62296 D28 -3.12007 0.00017 -0.00017 0.00046 0.00030 -3.11977 D29 1.09304 0.00017 0.00020 0.00037 0.00058 1.09362 D30 1.62341 0.00025 -0.00005 0.00016 0.00011 1.62352 D31 1.33687 0.00017 0.00061 -0.00003 0.00058 1.33745 D32 -2.24999 -0.00094 0.00076 0.00030 0.00105 -2.24894 D33 -0.82109 -0.00040 0.00011 -0.00007 0.00003 -0.82107 D34 -0.52792 -0.00045 0.00041 0.00011 0.00051 -0.52741 D35 -0.96286 -0.00007 0.00016 0.00013 0.00031 -0.96255 D36 -1.62301 -0.00024 0.00002 -0.00016 -0.00013 -1.62314 D37 3.11387 -0.00015 0.00045 0.00008 0.00052 3.11440 D38 -1.09988 -0.00015 0.00011 0.00016 0.00026 -1.09961 D39 -1.33606 -0.00016 -0.00085 -0.00005 -0.00090 -1.33696 D40 2.24987 0.00093 -0.00071 -0.00032 -0.00103 2.24884 D41 0.82045 0.00041 -0.00003 0.00011 0.00009 0.82054 D42 0.53284 0.00044 -0.00057 -0.00051 -0.00108 0.53176 D43 0.95558 0.00008 0.00017 0.00040 0.00055 0.95613 D44 1.62334 0.00025 -0.00007 0.00026 0.00019 1.62353 D45 -3.12011 0.00018 -0.00015 0.00061 0.00045 -3.11966 D46 1.09298 0.00017 0.00022 0.00047 0.00070 1.09368 D47 0.07725 0.00006 -0.00025 -0.00027 -0.00053 0.07673 D48 0.05950 -0.00002 -0.00027 -0.00026 -0.00053 0.05897 D49 1.93725 0.00041 -0.00013 -0.00049 -0.00062 1.93663 D50 -1.67182 -0.00072 -0.00014 -0.00021 -0.00035 -1.67217 D51 -1.60763 0.00013 0.00107 -0.00019 0.00088 -1.60675 D52 -1.62538 0.00004 0.00106 -0.00019 0.00087 -1.62451 D53 0.25237 0.00047 0.00119 -0.00042 0.00078 0.25315 D54 2.92648 -0.00066 0.00118 -0.00013 0.00105 2.92753 D55 1.26205 -0.00002 -0.00119 -0.00002 -0.00121 1.26084 D56 1.24430 -0.00011 -0.00120 -0.00001 -0.00121 1.24309 D57 3.12205 0.00032 -0.00107 -0.00024 -0.00130 3.12074 D58 -0.48702 -0.00081 -0.00108 0.00004 -0.00103 -0.48806 D59 -0.07015 -0.00008 -0.00006 -0.00027 -0.00033 -0.07048 D60 -0.04875 -0.00001 -0.00023 -0.00057 -0.00079 -0.04954 D61 -1.93045 -0.00042 -0.00016 -0.00004 -0.00020 -1.93065 D62 1.67794 0.00069 -0.00028 -0.00028 -0.00056 1.67738 D63 1.61058 -0.00012 -0.00109 0.00002 -0.00107 1.60952 D64 1.63198 -0.00005 -0.00126 -0.00028 -0.00153 1.63045 D65 -0.24972 -0.00046 -0.00119 0.00025 -0.00093 -0.25065 D66 -2.92451 0.00065 -0.00131 0.00001 -0.00130 -2.92581 D67 -1.25902 0.00003 0.00116 -0.00018 0.00098 -1.25803 D68 -1.23762 0.00010 0.00100 -0.00047 0.00052 -1.23710 D69 -3.11932 -0.00031 0.00107 0.00006 0.00112 -3.11820 D70 0.48907 0.00079 0.00094 -0.00019 0.00075 0.48982 D71 -0.82113 -0.00040 0.00006 -0.00006 -0.00001 -0.82113 D72 -0.52786 -0.00045 0.00034 0.00011 0.00045 -0.52741 D73 1.33639 0.00019 0.00082 0.00004 0.00086 1.33726 D74 -2.25026 -0.00094 0.00077 0.00035 0.00112 -2.24913 D75 0.82058 0.00040 -0.00009 0.00010 0.00002 0.82060 D76 0.53297 0.00044 -0.00065 -0.00051 -0.00116 0.53181 D77 -1.33642 -0.00015 -0.00061 0.00001 -0.00060 -1.33702 D78 2.24975 0.00093 -0.00071 -0.00028 -0.00099 2.24876 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002284 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-6.169380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133538 1.830954 0.052591 2 1 0 0.031502 0.773683 -0.119299 3 6 0 -1.004939 2.611446 -0.002298 4 1 0 -1.974683 2.149891 0.022209 5 1 0 -0.975053 3.623007 0.354147 6 6 0 1.400144 2.379187 -0.000528 7 1 0 2.263435 1.740241 0.023106 8 1 0 1.564769 3.377189 0.357271 9 6 0 0.318022 3.747273 -2.175179 10 1 0 0.416842 4.804906 -2.003643 11 6 0 -0.947354 3.195564 -2.122565 12 1 0 -1.812578 3.831750 -2.149132 13 1 0 -1.108214 2.196362 -2.478829 14 6 0 1.458366 2.969980 -2.119475 15 1 0 2.426737 3.434574 -2.141337 16 1 0 1.432399 1.958709 -2.476937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.381416 2.113120 0.000000 4 H 2.132426 2.436956 1.074261 0.000000 5 H 2.128701 3.058751 1.072941 1.810943 0.000000 6 C 1.381185 2.113038 2.416272 3.382683 2.704523 7 H 2.132032 2.436399 3.382590 4.257870 3.760612 8 H 2.128872 3.058803 2.705375 3.761149 2.551692 9 C 2.944363 3.626427 2.785990 3.554805 2.843409 10 H 3.626672 4.466542 3.292128 4.107623 2.982185 11 C 2.786000 3.291921 2.200009 2.597864 2.513479 12 H 3.555016 4.107631 2.598137 2.751299 2.647910 13 H 2.843160 2.981669 2.513198 2.647286 3.174713 14 C 2.787547 3.295507 3.267852 4.128581 3.530832 15 H 3.555795 4.111706 4.126672 5.069895 4.223165 16 H 2.846379 2.987516 3.534192 4.229714 4.071946 6 7 8 9 10 6 C 0.000000 7 H 1.074283 0.000000 8 H 1.072907 1.810912 0.000000 9 C 2.787787 3.556018 2.846865 0.000000 10 H 3.295977 4.112152 2.988315 1.076001 0.000000 11 C 3.268066 4.126868 3.534591 1.381422 2.113091 12 H 4.128925 5.070199 4.230267 2.132434 2.436907 13 H 3.530901 4.223239 4.072181 2.128774 3.058774 14 C 2.200537 2.598278 2.512252 1.381185 2.113089 15 H 2.598230 2.753587 2.643733 2.132042 2.436483 16 H 2.512059 2.643589 3.172119 2.128815 3.058791 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072942 1.810890 0.000000 14 C 2.416275 3.382692 2.704617 0.000000 15 H 3.382597 4.257887 3.760711 1.074275 0.000000 16 H 2.705293 3.761066 2.551704 1.072904 1.810942 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 1.440266 -0.001147 -0.304695 2 1 0 1.802920 -0.002903 -1.317739 3 6 0 1.069466 -1.208330 0.255241 4 1 0 1.357687 -2.130093 -0.215203 5 1 0 0.893716 -1.273966 1.311653 6 6 0 1.071596 1.207939 0.251960 7 1 0 1.359673 2.127771 -0.222386 8 1 0 0.897326 1.277721 1.308317 9 6 0 -1.440355 0.000014 0.304647 10 1 0 -1.803345 -0.001466 1.317570 11 6 0 -1.070513 -1.207519 -0.255181 12 1 0 -1.359741 -2.129016 0.215183 13 1 0 -0.894496 -1.273439 -1.311532 14 6 0 -1.070467 1.208754 -0.251953 15 1 0 -1.357769 2.128864 0.222305 16 1 0 -0.895927 1.278263 -1.308280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610150 3.6635543 2.3296720 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 227.7101306865 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) = -231.615172875 A.U. after 9 cycles Convg = 0.8778D-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 -0.000006451 -0.000001530 -0.000047621 2 1 0.000004519 -0.000007553 0.000038788 3 6 0.000316774 0.003001055 -0.010958901 4 1 -0.000006708 0.000017647 -0.000035032 5 1 -0.000000680 -0.000018772 -0.000012389 6 6 0.000305874 0.003023910 -0.010761507 7 1 0.000018138 0.000046428 -0.000019741 8 1 -0.000052359 -0.000005534 0.000007978 9 6 -0.000010818 0.000002861 0.000051061 10 1 0.000013236 0.000004846 -0.000033088 11 6 -0.000277008 -0.003011151 0.010962569 12 1 -0.000005306 -0.000014939 0.000048920 13 1 0.000016461 0.000022370 0.000000785 14 6 -0.000290245 -0.003027411 0.010760685 15 1 0.000013235 -0.000048451 0.000011599 16 1 -0.000038661 0.000016222 -0.000014108 ------------------------------------------------------------------- Cartesian Forces: Max 0.010962569 RMS 0.003255249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003022266 RMS 0.000638109 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 6 7 8 9 10 11 DE= -1.19D-06 DEPred=-6.17D-07 R= 1.94D+00 SS= 1.41D+00 RLast= 8.95D-03 DXNew= 1.4270D+00 2.6861D-02 Trust test= 1.94D+00 RLast= 8.95D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00886 0.01224 0.02117 0.03167 0.03489 Eigenvalues --- 0.03954 0.03983 0.04138 0.04405 0.04626 Eigenvalues --- 0.05089 0.05189 0.05467 0.05628 0.05894 Eigenvalues --- 0.06215 0.06580 0.07622 0.08095 0.10243 Eigenvalues --- 0.10249 0.10615 0.12379 0.13057 0.13307 Eigenvalues --- 0.13813 0.25209 0.27463 0.27761 0.29338 Eigenvalues --- 0.29614 0.29792 0.30204 0.33388 0.36293 Eigenvalues --- 0.36536 0.36590 0.36785 0.40490 0.50133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.20617219D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11587 -1.47454 0.48706 -0.12648 -0.00192 Iteration 1 RMS(Cart)= 0.00037381 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03335 0.00000 0.00004 -0.00003 0.00001 2.03336 R2 2.61050 0.00031 -0.00010 0.00003 -0.00007 2.61043 R3 2.61006 0.00032 -0.00004 0.00004 0.00000 2.61006 R4 5.37279 -0.00113 -0.00023 0.00030 0.00006 5.37285 R5 5.37888 -0.00112 -0.00057 -0.00014 -0.00071 5.37816 R6 2.03006 0.00080 -0.00016 0.00013 -0.00002 2.03003 R7 2.02756 0.00047 -0.00007 -0.00001 -0.00007 2.02749 R8 4.15742 -0.00302 0.00000 0.00000 -0.00001 4.15741 R9 4.90977 -0.00169 -0.00074 -0.00011 -0.00085 4.90892 R10 4.74926 -0.00138 -0.00037 0.00011 -0.00026 4.74899 R11 4.90925 -0.00168 -0.00057 -0.00001 -0.00058 4.90867 R12 5.37326 -0.00113 -0.00007 0.00028 0.00021 5.37347 R13 4.74979 -0.00138 -0.00048 0.00007 -0.00041 4.74938 R14 2.03010 0.00078 -0.00019 0.00014 -0.00005 2.03005 R15 2.02750 0.00046 -0.00005 -0.00001 -0.00006 2.02744 R16 4.15841 -0.00297 0.00000 0.00000 -0.00001 4.15840 R17 4.90994 -0.00166 -0.00053 -0.00001 -0.00055 4.90940 R18 4.74710 -0.00134 -0.00011 0.00035 0.00023 4.74734 R19 4.91003 -0.00166 -0.00066 -0.00007 -0.00072 4.90931 R20 5.37980 -0.00113 -0.00091 -0.00025 -0.00116 5.37863 R21 4.74747 -0.00134 -0.00010 0.00030 0.00020 4.74767 R22 2.03335 0.00000 0.00004 -0.00003 0.00001 2.03336 R23 2.61051 0.00030 -0.00008 0.00001 -0.00007 2.61044 R24 2.61006 0.00032 -0.00004 0.00003 0.00000 2.61006 R25 2.03007 0.00080 -0.00018 0.00014 -0.00004 2.03003 R26 2.02757 0.00047 -0.00007 0.00000 -0.00007 2.02749 R27 2.03009 0.00078 -0.00016 0.00013 -0.00003 2.03005 R28 2.02749 0.00046 -0.00006 0.00000 -0.00006 2.02743 A1 2.06083 0.00003 0.00009 0.00007 0.00016 2.06099 A2 2.06104 0.00003 0.00008 0.00009 0.00017 2.06121 A3 1.51340 -0.00014 0.00023 0.00020 0.00043 1.51383 A4 1.51618 -0.00014 -0.00003 -0.00001 -0.00004 1.51614 A5 2.12937 -0.00009 -0.00018 -0.00014 -0.00032 2.12905 A6 1.89168 0.00020 -0.00019 -0.00009 -0.00028 1.89139 A7 1.89153 0.00021 -0.00024 -0.00008 -0.00032 1.89121 A8 0.93015 0.00044 -0.00027 -0.00013 -0.00040 0.92976 A9 2.09474 -0.00031 0.00022 0.00006 0.00028 2.09502 A10 2.09038 0.00004 -0.00011 -0.00005 -0.00016 2.09022 A11 1.73831 0.00002 0.00012 0.00004 0.00015 1.73847 A12 2.15842 0.00032 0.00017 0.00009 0.00026 2.15868 A13 2.00715 -0.00018 0.00007 -0.00003 0.00004 2.00719 A14 1.51080 0.00031 -0.00037 -0.00006 -0.00044 1.51036 A15 1.48512 0.00011 -0.00018 -0.00005 -0.00023 1.48488 A16 1.41046 0.00032 -0.00020 0.00000 -0.00020 1.41026 A17 2.07627 0.00084 -0.00021 0.00003 -0.00018 2.07609 A18 0.72358 0.00044 0.00008 0.00002 0.00010 0.72368 A19 1.32673 -0.00070 0.00021 -0.00006 0.00014 1.32688 A20 2.09440 -0.00029 0.00031 0.00006 0.00037 2.09477 A21 2.09105 0.00003 -0.00035 -0.00005 -0.00039 2.09066 A22 1.73946 0.00001 0.00007 -0.00005 0.00002 1.73948 A23 2.15946 0.00031 0.00012 0.00000 0.00011 2.15958 A24 2.00711 -0.00018 0.00016 -0.00003 0.00013 2.00724 A25 1.51297 0.00029 -0.00063 -0.00026 -0.00089 1.51208 A26 1.48250 0.00012 0.00003 0.00011 0.00014 1.48264 A27 1.40637 0.00033 0.00029 0.00031 0.00060 1.40697 A28 2.07428 0.00083 0.00002 0.00016 0.00019 2.07447 A29 0.72373 0.00042 0.00003 -0.00001 0.00003 0.72376 A30 1.32541 -0.00069 0.00036 0.00004 0.00040 1.32582 A31 0.93002 0.00044 -0.00025 -0.00011 -0.00036 0.92965 A32 1.51368 -0.00014 0.00024 0.00017 0.00041 1.51409 A33 1.89125 0.00021 -0.00011 -0.00004 -0.00015 1.89109 A34 1.51651 -0.00014 -0.00011 -0.00003 -0.00015 1.51637 A35 1.89162 0.00020 -0.00028 -0.00009 -0.00037 1.89125 A36 2.06078 0.00003 0.00018 0.00006 0.00024 2.06102 A37 2.06112 0.00003 -0.00001 0.00010 0.00009 2.06121 A38 2.12937 -0.00008 -0.00018 -0.00014 -0.00032 2.12905 A39 1.73830 0.00003 0.00019 0.00007 0.00026 1.73856 A40 0.72361 0.00044 0.00006 0.00001 0.00007 0.72368 A41 2.15847 0.00033 0.00023 0.00010 0.00033 2.15880 A42 1.51105 0.00031 -0.00045 -0.00011 -0.00056 1.51049 A43 1.41010 0.00032 -0.00010 0.00003 -0.00007 1.41003 A44 1.48547 0.00010 -0.00030 -0.00011 -0.00041 1.48506 A45 2.07591 0.00084 -0.00013 0.00005 -0.00008 2.07583 A46 2.09474 -0.00031 0.00026 0.00004 0.00030 2.09503 A47 2.09049 0.00003 -0.00025 -0.00003 -0.00029 2.09020 A48 2.00704 -0.00017 0.00015 -0.00002 0.00013 2.00717 A49 1.32696 -0.00070 0.00020 -0.00009 0.00011 1.32707 A50 1.73968 0.00001 -0.00005 -0.00009 -0.00013 1.73955 A51 0.72369 0.00043 0.00006 0.00000 0.00006 0.72375 A52 2.15968 0.00030 0.00001 -0.00003 -0.00002 2.15965 A53 1.51293 0.00030 -0.00058 -0.00023 -0.00081 1.51212 A54 1.40619 0.00033 0.00026 0.00033 0.00058 1.40677 A55 1.48247 0.00012 0.00011 0.00014 0.00025 1.48272 A56 2.07404 0.00083 0.00002 0.00019 0.00021 2.07425 A57 2.09443 -0.00029 0.00028 0.00007 0.00034 2.09477 A58 2.09096 0.00004 -0.00021 -0.00006 -0.00027 2.09069 A59 2.00718 -0.00019 0.00009 -0.00003 0.00005 2.00723 A60 1.32561 -0.00069 0.00032 0.00003 0.00035 1.32597 D1 0.25319 0.00046 -0.00040 -0.00019 -0.00059 0.25260 D2 2.92759 -0.00067 0.00005 -0.00024 -0.00019 2.92740 D3 -1.60636 0.00010 -0.00021 -0.00018 -0.00039 -1.60675 D4 -1.62407 0.00002 -0.00019 -0.00022 -0.00041 -1.62448 D5 3.12066 0.00036 -0.00046 -0.00008 -0.00054 3.12012 D6 -0.48812 -0.00078 -0.00001 -0.00013 -0.00014 -0.48826 D7 1.26111 0.00000 -0.00027 -0.00006 -0.00033 1.26078 D8 1.24340 -0.00009 -0.00025 -0.00011 -0.00036 1.24304 D9 1.93631 0.00042 -0.00051 -0.00023 -0.00074 1.93557 D10 -1.67247 -0.00071 -0.00007 -0.00028 -0.00034 -1.67281 D11 0.07676 0.00006 -0.00032 -0.00021 -0.00054 0.07623 D12 0.05906 -0.00002 -0.00031 -0.00026 -0.00056 0.05849 D13 -0.25081 -0.00046 0.00012 0.00004 0.00016 -0.25064 D14 -2.92593 0.00066 -0.00021 0.00010 -0.00012 -2.92605 D15 1.60927 -0.00011 -0.00011 -0.00007 -0.00018 1.60909 D16 1.63016 -0.00004 -0.00042 -0.00029 -0.00072 1.62944 D17 -3.11825 -0.00035 0.00018 -0.00007 0.00011 -3.11814 D18 0.48981 0.00077 -0.00015 -0.00002 -0.00017 0.48964 D19 -1.25818 0.00000 -0.00005 -0.00018 -0.00023 -1.25841 D20 -1.23728 0.00007 -0.00036 -0.00040 -0.00077 -1.23805 D21 -1.93060 -0.00042 -0.00004 -0.00019 -0.00024 -1.93083 D22 1.67746 0.00069 -0.00038 -0.00014 -0.00052 1.67695 D23 -0.07052 -0.00007 -0.00028 -0.00030 -0.00058 -0.07111 D24 -0.04963 0.00000 -0.00059 -0.00052 -0.00112 -0.05075 D25 3.11480 -0.00016 -0.00006 0.00002 -0.00004 3.11476 D26 -1.09936 -0.00015 0.00007 0.00018 0.00025 -1.09911 D27 -1.62296 -0.00025 -0.00026 -0.00014 -0.00040 -1.62336 D28 -3.11977 0.00017 0.00046 0.00035 0.00081 -3.11896 D29 1.09362 0.00016 0.00040 0.00029 0.00069 1.09431 D30 1.62352 0.00025 0.00014 0.00009 0.00023 1.62375 D31 1.33745 0.00014 0.00001 0.00007 0.00007 1.33753 D32 -2.24894 -0.00098 0.00048 0.00004 0.00052 -2.24842 D33 -0.82107 -0.00043 -0.00006 -0.00002 -0.00008 -0.82115 D34 -0.52741 -0.00049 0.00017 -0.00003 0.00015 -0.52726 D35 -0.96255 -0.00007 0.00018 0.00011 0.00028 -0.96227 D36 -1.62314 -0.00025 -0.00014 -0.00015 -0.00028 -1.62343 D37 3.11440 -0.00015 0.00017 0.00001 0.00019 3.11458 D38 -1.09961 -0.00015 0.00022 0.00018 0.00040 -1.09921 D39 -1.33696 -0.00013 -0.00013 -0.00011 -0.00023 -1.33719 D40 2.24884 0.00097 -0.00050 -0.00008 -0.00057 2.24827 D41 0.82054 0.00043 0.00011 0.00006 0.00017 0.82070 D42 0.53176 0.00048 -0.00064 -0.00029 -0.00093 0.53083 D43 0.95613 0.00009 0.00045 0.00042 0.00087 0.95700 D44 1.62353 0.00025 0.00024 0.00006 0.00030 1.62383 D45 -3.11966 0.00017 0.00063 0.00030 0.00093 -3.11873 D46 1.09368 0.00016 0.00051 0.00026 0.00077 1.09445 D47 0.07673 0.00006 -0.00034 -0.00020 -0.00053 0.07619 D48 0.05897 -0.00002 -0.00034 -0.00023 -0.00056 0.05841 D49 1.93663 0.00042 -0.00057 -0.00027 -0.00084 1.93578 D50 -1.67217 -0.00072 -0.00016 -0.00031 -0.00047 -1.67264 D51 -1.60675 0.00011 -0.00011 -0.00013 -0.00024 -1.60700 D52 -1.62451 0.00002 -0.00011 -0.00016 -0.00027 -1.62478 D53 0.25315 0.00046 -0.00034 -0.00021 -0.00055 0.25259 D54 2.92753 -0.00067 0.00007 -0.00024 -0.00018 2.92736 D55 1.26084 0.00000 -0.00019 -0.00003 -0.00021 1.26063 D56 1.24309 -0.00008 -0.00019 -0.00005 -0.00024 1.24285 D57 3.12074 0.00035 -0.00042 -0.00010 -0.00052 3.12022 D58 -0.48806 -0.00078 -0.00001 -0.00013 -0.00015 -0.48820 D59 -0.07048 -0.00007 -0.00030 -0.00030 -0.00060 -0.07108 D60 -0.04954 0.00000 -0.00064 -0.00052 -0.00116 -0.05070 D61 -1.93065 -0.00042 -0.00005 -0.00021 -0.00026 -1.93091 D62 1.67738 0.00069 -0.00044 -0.00014 -0.00057 1.67680 D63 1.60952 -0.00011 -0.00008 -0.00008 -0.00016 1.60935 D64 1.63045 -0.00003 -0.00042 -0.00030 -0.00072 1.62973 D65 -0.25065 -0.00046 0.00017 0.00001 0.00017 -0.25048 D66 -2.92581 0.00066 -0.00022 0.00008 -0.00014 -2.92595 D67 -1.25803 0.00000 -0.00003 -0.00018 -0.00022 -1.25825 D68 -1.23710 0.00007 -0.00037 -0.00040 -0.00077 -1.23787 D69 -3.11820 -0.00035 0.00022 -0.00010 0.00012 -3.11808 D70 0.48982 0.00077 -0.00017 -0.00002 -0.00019 0.48963 D71 -0.82113 -0.00043 -0.00005 -0.00002 -0.00008 -0.82121 D72 -0.52741 -0.00049 0.00017 -0.00004 0.00013 -0.52728 D73 1.33726 0.00014 0.00011 0.00010 0.00021 1.33747 D74 -2.24913 -0.00098 0.00054 0.00008 0.00062 -2.24851 D75 0.82060 0.00043 0.00009 0.00005 0.00014 0.82075 D76 0.53181 0.00048 -0.00065 -0.00031 -0.00096 0.53085 D77 -1.33702 -0.00012 -0.00003 -0.00009 -0.00012 -1.33713 D78 2.24876 0.00097 -0.00045 -0.00004 -0.00049 2.24826 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001900 0.001800 NO RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.113879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133604 1.830735 0.052631 2 1 0 0.031819 0.773411 -0.119125 3 6 0 -1.004905 2.611112 -0.002349 4 1 0 -1.974727 2.149723 0.021637 5 1 0 -0.974982 3.622602 0.354178 6 6 0 1.399988 2.379476 -0.000508 7 1 0 2.263750 1.741205 0.023047 8 1 0 1.563764 3.377625 0.357177 9 6 0 0.318191 3.747466 -2.175193 10 1 0 0.417357 4.805083 -2.003719 11 6 0 -0.947184 3.195861 -2.122433 12 1 0 -1.812533 3.831868 -2.148386 13 1 0 -1.107880 2.196736 -2.478871 14 6 0 1.458234 2.969727 -2.119601 15 1 0 2.426926 3.433611 -2.141417 16 1 0 1.431510 1.958474 -2.476963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 C 1.381381 2.113191 0.000000 4 H 2.132551 2.437268 1.074248 0.000000 5 H 2.128539 3.058685 1.072902 1.810924 0.000000 6 C 1.381183 2.113149 2.416023 3.382599 2.704005 7 H 2.132231 2.436873 3.382526 4.258118 3.760143 8 H 2.128608 3.058700 2.704600 3.760485 2.550539 9 C 2.944678 3.626903 2.786240 3.554760 2.843519 10 H 3.627098 4.467070 3.292692 4.107928 2.982708 11 C 2.786140 3.292409 2.200005 2.597554 2.513261 12 H 3.554780 4.107761 2.597688 2.750440 2.647284 13 H 2.843192 2.982142 2.513060 2.646917 3.174416 14 C 2.787568 3.295507 3.267784 4.128260 3.530774 15 H 3.555613 4.111309 4.126692 5.069686 4.223350 16 H 2.846001 2.987124 3.533521 4.228715 4.071349 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.072876 1.810937 0.000000 9 C 2.787640 3.555635 2.846249 0.000000 10 H 3.295753 4.111483 2.987594 1.076007 0.000000 11 C 3.267762 4.126645 3.533605 1.381385 2.113211 12 H 4.128331 5.069721 4.228896 2.132563 2.437311 13 H 3.530592 4.223149 4.071284 2.128535 3.058691 14 C 2.200532 2.597895 2.512359 1.381183 2.113146 15 H 2.597940 2.752411 2.644080 2.132231 2.436855 16 H 2.512183 2.643838 3.172354 2.128623 3.058700 11 12 13 14 15 11 C 0.000000 12 H 1.074248 0.000000 13 H 1.072903 1.810915 0.000000 14 C 2.416026 3.382608 2.703985 0.000000 15 H 3.382529 4.258130 3.760132 1.074257 0.000000 16 H 2.704626 3.760503 2.550544 1.072872 1.810931 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 1.440422 -0.000428 -0.304766 2 1 0 1.803275 -0.001745 -1.317747 3 6 0 1.070102 -1.207810 0.254972 4 1 0 1.358231 -2.129528 -0.215588 5 1 0 0.894416 -1.273504 1.311351 6 6 0 1.070926 1.208212 0.252307 7 1 0 1.358208 2.128586 -0.221410 8 1 0 0.896426 1.277033 1.308657 9 6 0 -1.440489 -0.000502 0.304729 10 1 0 -1.803606 -0.001819 1.317613 11 6 0 -1.069994 -1.207866 -0.254940 12 1 0 -1.358213 -2.129609 0.215515 13 1 0 -0.894075 -1.273528 -1.311284 14 6 0 -1.070973 1.208158 -0.252287 15 1 0 -1.358349 2.128517 0.221403 16 1 0 -0.896281 1.277014 -1.308599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616816 3.6633573 2.3298098 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 227.7155240111 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) = -231.615173475 A.U. after 8 cycles Convg = 0.6945D-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 0.000002044 -0.000030653 -0.000064956 2 1 0.000006892 0.000002550 0.000025298 3 6 0.000300886 0.003011056 -0.010971912 4 1 -0.000002837 -0.000000422 -0.000008321 5 1 -0.000014049 0.000010072 -0.000000774 6 6 0.000301804 0.003021892 -0.010786733 7 1 0.000014444 0.000022737 0.000007933 8 1 -0.000012486 0.000016626 0.000009127 9 6 0.000006622 0.000029704 0.000066113 10 1 0.000004044 -0.000004093 -0.000020537 11 6 -0.000290991 -0.003016560 0.010967546 12 1 -0.000002645 0.000002264 0.000014351 13 1 -0.000015750 -0.000003128 -0.000006287 14 6 -0.000291224 -0.003024057 0.010795374 15 1 0.000009782 -0.000024816 -0.000009438 16 1 -0.000016535 -0.000013172 -0.000016782 ------------------------------------------------------------------- Cartesian Forces: Max 0.010971912 RMS 0.003260793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003030606 RMS 0.000640441 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 6 7 8 9 10 11 12 DE= -6.00D-07 DEPred=-3.11D-07 R= 1.93D+00 Trust test= 1.93D+00 RLast= 5.37D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00787 0.00992 0.01293 0.02923 0.03168 Eigenvalues --- 0.03954 0.03982 0.04393 0.04443 0.04625 Eigenvalues --- 0.04923 0.05140 0.05467 0.05809 0.06099 Eigenvalues --- 0.06290 0.06587 0.07593 0.07958 0.10243 Eigenvalues --- 0.10247 0.10617 0.12375 0.13045 0.13084 Eigenvalues --- 0.13598 0.25205 0.27457 0.27764 0.29290 Eigenvalues --- 0.29596 0.29796 0.30209 0.33433 0.36237 Eigenvalues --- 0.36536 0.36612 0.36786 0.40490 0.50518 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.18679473D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22061 -1.55391 0.37004 -0.04566 0.00893 Iteration 1 RMS(Cart)= 0.00044110 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03336 -0.00001 -0.00002 -0.00001 -0.00003 2.03333 R2 2.61043 0.00033 -0.00002 0.00001 -0.00001 2.61042 R3 2.61006 0.00033 0.00003 0.00000 0.00003 2.61009 R4 5.37285 -0.00112 0.00005 0.00024 0.00029 5.37315 R5 5.37816 -0.00112 -0.00082 -0.00029 -0.00111 5.37705 R6 2.03003 0.00080 0.00001 -0.00002 -0.00001 2.03002 R7 2.02749 0.00049 0.00002 -0.00001 0.00001 2.02750 R8 4.15741 -0.00303 -0.00001 0.00000 -0.00001 4.15739 R9 4.90892 -0.00168 -0.00074 0.00007 -0.00066 4.90825 R10 4.74899 -0.00137 -0.00004 -0.00015 -0.00019 4.74881 R11 4.90867 -0.00168 -0.00050 0.00009 -0.00041 4.90826 R12 5.37347 -0.00112 0.00011 0.00013 0.00025 5.37372 R13 4.74938 -0.00138 -0.00017 -0.00017 -0.00034 4.74903 R14 2.03005 0.00079 0.00000 -0.00002 -0.00003 2.03002 R15 2.02744 0.00048 0.00003 -0.00001 0.00002 2.02747 R16 4.15840 -0.00299 -0.00001 0.00000 -0.00001 4.15839 R17 4.90940 -0.00165 -0.00047 0.00009 -0.00038 4.90901 R18 4.74734 -0.00134 0.00047 0.00003 0.00050 4.74784 R19 4.90931 -0.00165 -0.00062 0.00010 -0.00052 4.90879 R20 5.37863 -0.00112 -0.00118 -0.00028 -0.00145 5.37718 R21 4.74767 -0.00134 0.00041 -0.00001 0.00040 4.74807 R22 2.03336 -0.00001 -0.00002 0.00000 -0.00003 2.03333 R23 2.61044 0.00033 -0.00003 0.00002 -0.00002 2.61042 R24 2.61006 0.00033 0.00003 0.00001 0.00003 2.61009 R25 2.03003 0.00080 0.00000 -0.00002 -0.00002 2.03001 R26 2.02749 0.00049 0.00002 -0.00001 0.00001 2.02750 R27 2.03005 0.00079 0.00000 -0.00002 -0.00002 2.03003 R28 2.02743 0.00048 0.00004 0.00000 0.00003 2.02747 A1 2.06099 0.00003 0.00017 0.00005 0.00022 2.06122 A2 2.06121 0.00003 0.00019 0.00001 0.00020 2.06141 A3 1.51383 -0.00014 0.00048 0.00016 0.00064 1.51447 A4 1.51614 -0.00015 0.00000 -0.00005 -0.00005 1.51609 A5 2.12905 -0.00008 -0.00027 -0.00005 -0.00031 2.12873 A6 1.89139 0.00021 -0.00012 -0.00004 -0.00016 1.89123 A7 1.89121 0.00022 -0.00012 0.00001 -0.00011 1.89110 A8 0.92976 0.00045 -0.00031 0.00001 -0.00030 0.92945 A9 2.09502 -0.00032 0.00027 -0.00003 0.00024 2.09526 A10 2.09022 0.00004 -0.00011 0.00003 -0.00007 2.09014 A11 1.73847 0.00002 0.00003 0.00007 0.00010 1.73857 A12 2.15868 0.00032 0.00013 0.00005 0.00018 2.15886 A13 2.00719 -0.00017 -0.00001 -0.00003 -0.00004 2.00715 A14 1.51036 0.00032 -0.00038 0.00013 -0.00025 1.51011 A15 1.48488 0.00011 -0.00022 -0.00004 -0.00026 1.48462 A16 1.41026 0.00032 -0.00012 -0.00015 -0.00027 1.40999 A17 2.07609 0.00084 -0.00008 -0.00009 -0.00018 2.07591 A18 0.72368 0.00044 0.00009 -0.00002 0.00007 0.72375 A19 1.32688 -0.00071 0.00002 -0.00001 0.00002 1.32690 A20 2.09477 -0.00030 0.00035 -0.00001 0.00034 2.09511 A21 2.09066 0.00004 -0.00031 0.00006 -0.00024 2.09042 A22 1.73948 0.00001 -0.00015 -0.00004 -0.00019 1.73930 A23 2.15958 0.00030 -0.00006 -0.00005 -0.00011 2.15946 A24 2.00724 -0.00018 0.00007 -0.00006 0.00001 2.00725 A25 1.51208 0.00031 -0.00082 -0.00003 -0.00085 1.51123 A26 1.48264 0.00011 0.00016 0.00016 0.00032 1.48296 A27 1.40697 0.00033 0.00066 0.00009 0.00074 1.40771 A28 2.07447 0.00084 0.00027 0.00000 0.00028 2.07474 A29 0.72376 0.00043 0.00002 -0.00002 -0.00001 0.72375 A30 1.32582 -0.00070 0.00029 0.00009 0.00038 1.32620 A31 0.92965 0.00045 -0.00028 0.00002 -0.00026 0.92939 A32 1.51409 -0.00014 0.00045 0.00012 0.00056 1.51465 A33 1.89109 0.00022 0.00001 0.00000 0.00001 1.89110 A34 1.51637 -0.00015 -0.00009 -0.00006 -0.00015 1.51622 A35 1.89125 0.00021 -0.00017 -0.00001 -0.00018 1.89107 A36 2.06102 0.00003 0.00024 0.00001 0.00025 2.06127 A37 2.06121 0.00003 0.00012 0.00004 0.00017 2.06137 A38 2.12905 -0.00008 -0.00027 -0.00005 -0.00032 2.12873 A39 1.73856 0.00002 0.00009 0.00005 0.00014 1.73870 A40 0.72368 0.00044 0.00006 -0.00001 0.00005 0.72373 A41 2.15880 0.00032 0.00016 0.00003 0.00019 2.15899 A42 1.51049 0.00032 -0.00049 0.00012 -0.00037 1.51011 A43 1.41003 0.00032 0.00000 -0.00015 -0.00015 1.40988 A44 1.48506 0.00010 -0.00039 -0.00004 -0.00043 1.48463 A45 2.07583 0.00084 0.00001 -0.00008 -0.00007 2.07576 A46 2.09503 -0.00032 0.00029 -0.00004 0.00025 2.09528 A47 2.09020 0.00004 -0.00022 0.00009 -0.00013 2.09007 A48 2.00717 -0.00017 0.00007 -0.00005 0.00002 2.00719 A49 1.32707 -0.00071 -0.00001 -0.00004 -0.00004 1.32703 A50 1.73955 0.00001 -0.00025 -0.00004 -0.00029 1.73926 A51 0.72375 0.00043 0.00005 -0.00003 0.00002 0.72377 A52 2.15965 0.00030 -0.00015 -0.00005 -0.00020 2.15946 A53 1.51212 0.00031 -0.00075 -0.00003 -0.00079 1.51133 A54 1.40677 0.00033 0.00066 0.00012 0.00078 1.40755 A55 1.48272 0.00011 0.00025 0.00014 0.00039 1.48311 A56 2.07425 0.00084 0.00031 0.00003 0.00034 2.07459 A57 2.09477 -0.00030 0.00032 0.00001 0.00033 2.09510 A58 2.09069 0.00004 -0.00021 0.00001 -0.00020 2.09049 A59 2.00723 -0.00018 0.00000 -0.00004 -0.00003 2.00720 A60 1.32597 -0.00070 0.00023 0.00009 0.00033 1.32629 D1 0.25260 0.00047 -0.00075 -0.00002 -0.00077 0.25183 D2 2.92740 -0.00067 -0.00039 -0.00008 -0.00046 2.92694 D3 -1.60675 0.00011 -0.00051 -0.00013 -0.00065 -1.60740 D4 -1.62448 0.00002 -0.00054 -0.00023 -0.00077 -1.62525 D5 3.12012 0.00036 -0.00030 0.00001 -0.00029 3.11984 D6 -0.48826 -0.00078 0.00006 -0.00004 0.00002 -0.48824 D7 1.26078 0.00000 -0.00006 -0.00010 -0.00016 1.26062 D8 1.24304 -0.00008 -0.00009 -0.00020 -0.00029 1.24276 D9 1.93557 0.00043 -0.00075 -0.00009 -0.00083 1.93474 D10 -1.67281 -0.00071 -0.00038 -0.00014 -0.00053 -1.67333 D11 0.07623 0.00006 -0.00051 -0.00020 -0.00071 0.07552 D12 0.05849 -0.00002 -0.00054 -0.00030 -0.00083 0.05766 D13 -0.25064 -0.00046 0.00037 -0.00010 0.00027 -0.25037 D14 -2.92605 0.00066 0.00007 -0.00006 0.00001 -2.92604 D15 1.60909 -0.00011 -0.00003 -0.00004 -0.00008 1.60901 D16 1.62944 -0.00003 -0.00057 -0.00019 -0.00076 1.62869 D17 -3.11814 -0.00036 -0.00008 -0.00014 -0.00021 -3.11835 D18 0.48964 0.00077 -0.00038 -0.00010 -0.00048 0.48916 D19 -1.25841 0.00000 -0.00048 -0.00008 -0.00057 -1.25898 D20 -1.23805 0.00007 -0.00102 -0.00023 -0.00124 -1.23929 D21 -1.93083 -0.00043 -0.00021 -0.00030 -0.00051 -1.93134 D22 1.67695 0.00069 -0.00051 -0.00026 -0.00077 1.67618 D23 -0.07111 -0.00007 -0.00061 -0.00024 -0.00086 -0.07196 D24 -0.05075 0.00000 -0.00115 -0.00039 -0.00154 -0.05228 D25 3.11476 -0.00015 -0.00007 0.00021 0.00014 3.11490 D26 -1.09911 -0.00015 0.00028 0.00028 0.00056 -1.09855 D27 -1.62336 -0.00025 -0.00041 0.00003 -0.00038 -1.62374 D28 -3.11896 0.00016 0.00085 0.00020 0.00105 -3.11792 D29 1.09431 0.00016 0.00068 0.00017 0.00084 1.09516 D30 1.62375 0.00025 0.00024 -0.00004 0.00021 1.62396 D31 1.33753 0.00013 -0.00004 0.00000 -0.00004 1.33748 D32 -2.24842 -0.00099 0.00038 -0.00005 0.00032 -2.24810 D33 -0.82115 -0.00043 -0.00011 0.00002 -0.00009 -0.82123 D34 -0.52726 -0.00050 0.00004 -0.00017 -0.00013 -0.52739 D35 -0.96227 -0.00007 0.00025 0.00018 0.00043 -0.96184 D36 -1.62343 -0.00024 -0.00031 0.00000 -0.00031 -1.62373 D37 3.11458 -0.00015 0.00013 0.00015 0.00028 3.11487 D38 -1.09921 -0.00015 0.00042 0.00024 0.00066 -1.09855 D39 -1.33719 -0.00012 -0.00007 0.00001 -0.00006 -1.33725 D40 2.24827 0.00098 -0.00044 0.00003 -0.00040 2.24786 D41 0.82070 0.00043 0.00018 0.00001 0.00019 0.82089 D42 0.53083 0.00049 -0.00084 -0.00013 -0.00097 0.52986 D43 0.95700 0.00008 0.00091 0.00027 0.00118 0.95818 D44 1.62383 0.00025 0.00030 -0.00009 0.00021 1.62405 D45 -3.11873 0.00016 0.00093 0.00010 0.00103 -3.11770 D46 1.09445 0.00016 0.00073 0.00011 0.00084 1.09529 D47 0.07619 0.00006 -0.00050 -0.00019 -0.00069 0.07550 D48 0.05841 -0.00002 -0.00053 -0.00027 -0.00080 0.05761 D49 1.93578 0.00042 -0.00086 -0.00011 -0.00097 1.93481 D50 -1.67264 -0.00071 -0.00048 -0.00015 -0.00063 -1.67327 D51 -1.60700 0.00011 -0.00039 -0.00012 -0.00051 -1.60751 D52 -1.62478 0.00002 -0.00042 -0.00020 -0.00062 -1.62540 D53 0.25259 0.00047 -0.00075 -0.00004 -0.00079 0.25181 D54 2.92736 -0.00067 -0.00037 -0.00008 -0.00045 2.92691 D55 1.26063 0.00000 0.00003 -0.00009 -0.00006 1.26057 D56 1.24285 -0.00008 0.00000 -0.00018 -0.00017 1.24268 D57 3.12022 0.00036 -0.00032 -0.00002 -0.00034 3.11988 D58 -0.48820 -0.00078 0.00006 -0.00006 0.00000 -0.48820 D59 -0.07108 -0.00007 -0.00064 -0.00024 -0.00087 -0.07195 D60 -0.05070 0.00000 -0.00119 -0.00037 -0.00156 -0.05226 D61 -1.93091 -0.00043 -0.00026 -0.00029 -0.00054 -1.93146 D62 1.67680 0.00070 -0.00054 -0.00023 -0.00077 1.67603 D63 1.60935 -0.00011 -0.00005 -0.00008 -0.00013 1.60922 D64 1.62973 -0.00003 -0.00060 -0.00021 -0.00081 1.62892 D65 -0.25048 -0.00046 0.00033 -0.00013 0.00020 -0.25028 D66 -2.92595 0.00066 0.00005 -0.00008 -0.00003 -2.92598 D67 -1.25825 0.00000 -0.00049 -0.00010 -0.00059 -1.25884 D68 -1.23787 0.00007 -0.00104 -0.00024 -0.00128 -1.23915 D69 -3.11808 -0.00036 -0.00011 -0.00016 -0.00026 -3.11834 D70 0.48963 0.00077 -0.00039 -0.00010 -0.00049 0.48915 D71 -0.82121 -0.00043 -0.00009 0.00003 -0.00007 -0.82128 D72 -0.52728 -0.00050 0.00004 -0.00018 -0.00014 -0.52742 D73 1.33747 0.00013 0.00005 -0.00001 0.00004 1.33751 D74 -2.24851 -0.00099 0.00048 -0.00005 0.00043 -2.24808 D75 0.82075 0.00043 0.00017 0.00000 0.00017 0.82091 D76 0.53085 0.00049 -0.00085 -0.00014 -0.00099 0.52986 D77 -1.33713 -0.00012 0.00000 -0.00001 -0.00001 -1.33715 D78 2.24826 0.00098 -0.00036 0.00003 -0.00033 2.24794 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002254 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-4.417997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133737 1.830511 0.052499 2 1 0 0.032334 0.773122 -0.118988 3 6 0 -1.004903 2.610688 -0.002457 4 1 0 -1.974749 2.149341 0.021051 5 1 0 -0.975123 3.622118 0.354271 6 6 0 1.399868 2.379895 -0.000425 7 1 0 2.264151 1.742360 0.023257 8 1 0 1.562780 3.378247 0.357127 9 6 0 0.318404 3.747656 -2.175031 10 1 0 0.417983 4.805247 -2.003725 11 6 0 -0.947051 3.196255 -2.122305 12 1 0 -1.812440 3.832214 -2.147665 13 1 0 -1.107819 2.197243 -2.479037 14 6 0 1.458089 2.969338 -2.119736 15 1 0 2.427151 3.432418 -2.141715 16 1 0 1.430521 1.958062 -2.477019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381376 2.113313 0.000000 4 H 2.132688 2.437616 1.074242 0.000000 5 H 2.128496 3.058713 1.072909 1.810901 0.000000 6 C 1.381199 2.113274 2.415821 3.382552 2.703610 7 H 2.132437 2.437348 3.382509 4.258393 3.759781 8 H 2.128485 3.058697 2.703968 3.759957 2.549594 9 C 2.944731 3.627259 2.786381 3.554707 2.843649 10 H 3.627383 4.467549 3.293291 4.108372 2.983401 11 C 2.786240 3.293030 2.199998 2.597338 2.513081 12 H 3.554595 4.108134 2.597337 2.749861 2.646681 13 H 2.843348 2.982935 2.512962 2.646564 3.174195 14 C 2.787372 3.295321 3.267695 4.127922 3.530914 15 H 3.555338 4.110770 4.126822 5.069573 4.223908 16 H 2.845414 2.986524 3.532800 4.227625 4.070923 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.072889 1.810943 0.000000 9 C 2.787337 3.555224 2.845481 0.000000 10 H 3.295396 4.110750 2.986722 1.075992 0.000000 11 C 3.267544 4.126629 3.532698 1.381376 2.113347 12 H 4.127806 5.069416 4.227549 2.132696 2.437683 13 H 3.530633 4.223574 4.070712 2.128453 3.058705 14 C 2.200525 2.597621 2.512572 1.381202 2.113253 15 H 2.597737 2.751358 2.644671 2.132440 2.437305 16 H 2.512449 2.644400 3.172822 2.128532 3.058709 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 H 1.072907 1.810920 0.000000 14 C 2.415822 3.382557 2.703537 0.000000 15 H 3.382512 4.258403 3.759715 1.074247 0.000000 16 H 2.704033 3.760016 2.549585 1.072889 1.810918 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 1.440426 0.000072 -0.304926 2 1 0 1.803589 -0.000756 -1.317780 3 6 0 1.070503 -1.207522 0.254603 4 1 0 1.358458 -2.129191 -0.216146 5 1 0 0.894981 -1.273409 1.311005 6 6 0 1.070479 1.208298 0.252781 7 1 0 1.357289 2.129201 -0.220163 8 1 0 0.895724 1.276185 1.309163 9 6 0 -1.440467 -0.000701 0.304905 10 1 0 -1.803799 -0.001709 1.317698 11 6 0 -1.069754 -1.208064 -0.254600 12 1 0 -1.357223 -2.129920 0.216069 13 1 0 -0.894065 -1.273752 -1.310984 14 6 0 -1.071190 1.207757 -0.252753 15 1 0 -1.358603 2.128482 0.220180 16 1 0 -0.896333 1.275831 -1.309106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620820 3.6633598 2.3300124 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 227.7196377885 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) = -231.615173997 A.U. after 8 cycles Convg = 0.7756D-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 0.000006341 -0.000006506 -0.000010381 2 1 0.000006298 0.000003374 -0.000002161 3 6 0.000296488 0.003023202 -0.010981827 4 1 0.000004230 -0.000019309 0.000010909 5 1 -0.000015406 0.000004722 -0.000001417 6 6 0.000299413 0.003015549 -0.010817970 7 1 0.000004153 -0.000000746 0.000025602 8 1 0.000004313 0.000008935 -0.000001452 9 6 0.000009937 0.000004784 0.000010364 10 1 0.000000202 -0.000004510 0.000005284 11 6 -0.000298619 -0.003024227 0.010978186 12 1 0.000005207 0.000018944 -0.000012954 13 1 -0.000023714 0.000000350 -0.000002801 14 6 -0.000295297 -0.003018231 0.010825151 15 1 0.000001440 0.000000639 -0.000020662 16 1 -0.000004986 -0.000006970 -0.000003872 ------------------------------------------------------------------- Cartesian Forces: Max 0.010981827 RMS 0.003266561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003029204 RMS 0.000640738 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -5.23D-07 DEPred=-4.42D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.48D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00542 0.00916 0.01262 0.02411 0.03168 Eigenvalues --- 0.03955 0.03982 0.04402 0.04624 0.04681 Eigenvalues --- 0.04917 0.05142 0.05466 0.05835 0.06179 Eigenvalues --- 0.06492 0.06673 0.07639 0.08162 0.10243 Eigenvalues --- 0.10252 0.10617 0.12380 0.12935 0.13062 Eigenvalues --- 0.13840 0.25202 0.27457 0.27765 0.29389 Eigenvalues --- 0.29594 0.29799 0.30213 0.33342 0.36240 Eigenvalues --- 0.36536 0.36591 0.36785 0.40491 0.51164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 13 12 11 10 9 RFO step: Lambda=-2.16664136D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25378 -2.44519 1.42080 -0.24032 0.01093 Iteration 1 RMS(Cart)= 0.00028827 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03333 0.00000 -0.00002 0.00000 -0.00002 2.03331 R2 2.61042 0.00033 0.00002 -0.00001 0.00001 2.61043 R3 2.61009 0.00033 0.00002 0.00000 0.00001 2.61010 R4 5.37315 -0.00112 0.00033 0.00027 0.00060 5.37375 R5 5.37705 -0.00112 -0.00055 -0.00017 -0.00071 5.37634 R6 2.03002 0.00080 -0.00001 0.00003 0.00001 2.03004 R7 2.02750 0.00048 0.00001 -0.00001 0.00000 2.02750 R8 4.15739 -0.00303 0.00000 0.00000 0.00000 4.15739 R9 4.90825 -0.00167 -0.00005 0.00008 0.00003 4.90829 R10 4.74881 -0.00137 -0.00014 -0.00002 -0.00016 4.74865 R11 4.90826 -0.00167 0.00003 0.00006 0.00009 4.90835 R12 5.37372 -0.00112 0.00019 0.00019 0.00038 5.37410 R13 4.74903 -0.00137 -0.00020 -0.00005 -0.00025 4.74879 R14 2.03002 0.00079 -0.00001 0.00003 0.00001 2.03004 R15 2.02747 0.00047 0.00001 0.00000 0.00001 2.02747 R16 4.15839 -0.00299 0.00000 0.00000 0.00000 4.15839 R17 4.90901 -0.00165 0.00003 0.00004 0.00007 4.90908 R18 4.74784 -0.00135 0.00020 0.00009 0.00029 4.74813 R19 4.90879 -0.00165 0.00002 0.00008 0.00010 4.90889 R20 5.37718 -0.00112 -0.00060 -0.00017 -0.00077 5.37641 R21 4.74807 -0.00135 0.00012 0.00007 0.00020 4.74827 R22 2.03333 0.00000 -0.00002 0.00000 -0.00002 2.03331 R23 2.61042 0.00033 0.00002 -0.00001 0.00001 2.61043 R24 2.61009 0.00032 0.00002 -0.00001 0.00001 2.61010 R25 2.03001 0.00080 -0.00001 0.00003 0.00002 2.03003 R26 2.02750 0.00048 0.00000 -0.00001 0.00000 2.02750 R27 2.03003 0.00079 -0.00001 0.00002 0.00001 2.03004 R28 2.02747 0.00047 0.00002 -0.00001 0.00001 2.02748 A1 2.06122 0.00003 0.00010 -0.00003 0.00007 2.06129 A2 2.06141 0.00002 0.00006 -0.00004 0.00002 2.06143 A3 1.51447 -0.00015 0.00031 0.00005 0.00036 1.51483 A4 1.51609 -0.00015 -0.00006 -0.00011 -0.00017 1.51592 A5 2.12873 -0.00008 -0.00011 0.00006 -0.00005 2.12868 A6 1.89123 0.00021 -0.00006 0.00000 -0.00006 1.89117 A7 1.89110 0.00022 0.00002 0.00003 0.00005 1.89115 A8 0.92945 0.00046 -0.00004 0.00000 -0.00004 0.92941 A9 2.09526 -0.00033 0.00002 -0.00001 0.00001 2.09527 A10 2.09014 0.00004 0.00003 -0.00002 0.00001 2.09015 A11 1.73857 0.00002 0.00007 0.00004 0.00012 1.73869 A12 2.15886 0.00032 0.00007 0.00004 0.00011 2.15897 A13 2.00715 -0.00017 -0.00005 0.00001 -0.00003 2.00712 A14 1.51011 0.00033 0.00009 0.00011 0.00020 1.51032 A15 1.48462 0.00011 -0.00009 -0.00005 -0.00014 1.48449 A16 1.40999 0.00032 -0.00020 -0.00010 -0.00030 1.40969 A17 2.07591 0.00084 -0.00012 -0.00004 -0.00015 2.07576 A18 0.72375 0.00044 0.00000 0.00000 0.00000 0.72375 A19 1.32690 -0.00071 -0.00003 -0.00007 -0.00010 1.32680 A20 2.09511 -0.00031 0.00006 0.00003 0.00008 2.09519 A21 2.09042 0.00005 0.00003 -0.00005 -0.00002 2.09039 A22 1.73930 0.00001 -0.00011 -0.00005 -0.00017 1.73913 A23 2.15946 0.00030 -0.00011 -0.00005 -0.00016 2.15930 A24 2.00725 -0.00018 -0.00007 0.00001 -0.00006 2.00719 A25 1.51123 0.00033 -0.00020 -0.00002 -0.00022 1.51101 A26 1.48296 0.00011 0.00024 0.00011 0.00035 1.48331 A27 1.40771 0.00032 0.00027 0.00010 0.00037 1.40808 A28 2.07474 0.00083 0.00008 0.00004 0.00013 2.07487 A29 0.72375 0.00043 -0.00003 0.00000 -0.00003 0.72372 A30 1.32620 -0.00070 0.00016 0.00003 0.00019 1.32639 A31 0.92939 0.00046 -0.00002 0.00001 -0.00002 0.92938 A32 1.51465 -0.00015 0.00025 0.00003 0.00028 1.51493 A33 1.89110 0.00022 0.00003 0.00003 0.00005 1.89116 A34 1.51622 -0.00015 -0.00008 -0.00013 -0.00021 1.51601 A35 1.89107 0.00022 -0.00002 0.00002 0.00000 1.89107 A36 2.06127 0.00002 0.00007 -0.00003 0.00004 2.06131 A37 2.06137 0.00002 0.00009 -0.00004 0.00005 2.06142 A38 2.12873 -0.00008 -0.00011 0.00006 -0.00005 2.12868 A39 1.73870 0.00002 0.00005 0.00002 0.00008 1.73878 A40 0.72373 0.00044 0.00000 0.00000 0.00000 0.72373 A41 2.15899 0.00032 0.00004 0.00002 0.00006 2.15905 A42 1.51011 0.00033 0.00006 0.00012 0.00017 1.51029 A43 1.40988 0.00032 -0.00017 -0.00008 -0.00025 1.40963 A44 1.48463 0.00011 -0.00013 -0.00004 -0.00017 1.48446 A45 2.07576 0.00084 -0.00008 -0.00001 -0.00009 2.07567 A46 2.09528 -0.00033 0.00001 -0.00001 0.00000 2.09528 A47 2.09007 0.00004 0.00008 -0.00003 0.00005 2.09012 A48 2.00719 -0.00017 -0.00006 0.00001 -0.00005 2.00714 A49 1.32703 -0.00071 -0.00007 -0.00008 -0.00016 1.32687 A50 1.73926 0.00001 -0.00012 -0.00004 -0.00016 1.73910 A51 0.72377 0.00043 -0.00003 0.00000 -0.00003 0.72373 A52 2.15946 0.00030 -0.00012 -0.00004 -0.00016 2.15930 A53 1.51133 0.00032 -0.00020 -0.00003 -0.00023 1.51110 A54 1.40755 0.00032 0.00032 0.00012 0.00043 1.40798 A55 1.48311 0.00011 0.00023 0.00009 0.00032 1.48343 A56 2.07459 0.00084 0.00013 0.00006 0.00019 2.07477 A57 2.09510 -0.00032 0.00008 0.00001 0.00009 2.09520 A58 2.09049 0.00004 -0.00003 -0.00004 -0.00007 2.09042 A59 2.00720 -0.00017 -0.00006 0.00002 -0.00004 2.00716 A60 1.32629 -0.00070 0.00014 0.00002 0.00016 1.32645 D1 0.25183 0.00048 -0.00021 0.00001 -0.00021 0.25162 D2 2.92694 -0.00067 -0.00022 -0.00005 -0.00026 2.92667 D3 -1.60740 0.00011 -0.00030 -0.00005 -0.00035 -1.60775 D4 -1.62525 0.00002 -0.00043 -0.00017 -0.00060 -1.62585 D5 3.11984 0.00037 -0.00001 -0.00003 -0.00004 3.11980 D6 -0.48824 -0.00078 -0.00002 -0.00008 -0.00009 -0.48833 D7 1.26062 0.00000 -0.00009 -0.00009 -0.00018 1.26043 D8 1.24276 -0.00009 -0.00022 -0.00020 -0.00043 1.24233 D9 1.93474 0.00043 -0.00027 -0.00014 -0.00041 1.93433 D10 -1.67333 -0.00071 -0.00028 -0.00019 -0.00047 -1.67380 D11 0.07552 0.00006 -0.00036 -0.00020 -0.00056 0.07496 D12 0.05766 -0.00003 -0.00049 -0.00032 -0.00080 0.05686 D13 -0.25037 -0.00047 -0.00001 -0.00011 -0.00012 -0.25049 D14 -2.92604 0.00066 -0.00002 -0.00009 -0.00011 -2.92615 D15 1.60901 -0.00011 -0.00004 -0.00009 -0.00014 1.60887 D16 1.62869 -0.00003 -0.00034 -0.00016 -0.00050 1.62819 D17 -3.11835 -0.00036 -0.00022 -0.00008 -0.00030 -3.11865 D18 0.48916 0.00077 -0.00023 -0.00005 -0.00029 0.48887 D19 -1.25898 0.00000 -0.00026 -0.00006 -0.00031 -1.25929 D20 -1.23929 0.00008 -0.00056 -0.00012 -0.00068 -1.23997 D21 -1.93134 -0.00043 -0.00042 -0.00017 -0.00059 -1.93193 D22 1.67618 0.00070 -0.00043 -0.00015 -0.00058 1.67560 D23 -0.07196 -0.00007 -0.00045 -0.00015 -0.00060 -0.07257 D24 -0.05228 0.00001 -0.00075 -0.00021 -0.00097 -0.05325 D25 3.11490 -0.00015 0.00025 0.00013 0.00038 3.11528 D26 -1.09855 -0.00015 0.00042 0.00011 0.00053 -1.09802 D27 -1.62374 -0.00024 -0.00005 -0.00005 -0.00010 -1.62383 D28 -3.11792 0.00016 0.00044 0.00013 0.00058 -3.11734 D29 1.09516 0.00016 0.00036 0.00021 0.00057 1.09572 D30 1.62396 0.00024 0.00001 -0.00001 0.00000 1.62396 D31 1.33748 0.00013 -0.00003 0.00000 -0.00003 1.33745 D32 -2.24810 -0.00100 -0.00001 -0.00006 -0.00007 -2.24817 D33 -0.82123 -0.00043 0.00000 0.00001 0.00001 -0.82122 D34 -0.52739 -0.00050 -0.00023 -0.00013 -0.00036 -0.52775 D35 -0.96184 -0.00007 0.00028 0.00024 0.00052 -0.96131 D36 -1.62373 -0.00024 -0.00008 -0.00003 -0.00011 -1.62385 D37 3.11487 -0.00015 0.00021 0.00015 0.00036 3.11523 D38 -1.09855 -0.00015 0.00040 0.00012 0.00051 -1.09804 D39 -1.33725 -0.00012 0.00002 0.00002 0.00004 -1.33722 D40 2.24786 0.00099 -0.00003 0.00004 0.00001 2.24788 D41 0.82089 0.00043 0.00005 0.00001 0.00006 0.82096 D42 0.52986 0.00050 -0.00033 -0.00013 -0.00046 0.52940 D43 0.95818 0.00008 0.00055 0.00012 0.00068 0.95886 D44 1.62405 0.00024 -0.00004 0.00000 -0.00005 1.62400 D45 -3.11770 0.00015 0.00033 0.00013 0.00046 -3.11724 D46 1.09529 0.00015 0.00029 0.00021 0.00050 1.09578 D47 0.07550 0.00007 -0.00034 -0.00020 -0.00054 0.07496 D48 0.05761 -0.00003 -0.00045 -0.00032 -0.00077 0.05684 D49 1.93481 0.00043 -0.00033 -0.00015 -0.00047 1.93434 D50 -1.67327 -0.00071 -0.00030 -0.00020 -0.00050 -1.67377 D51 -1.60751 0.00011 -0.00026 -0.00004 -0.00030 -1.60781 D52 -1.62540 0.00002 -0.00037 -0.00016 -0.00053 -1.62593 D53 0.25181 0.00048 -0.00025 0.00001 -0.00023 0.25157 D54 2.92691 -0.00067 -0.00022 -0.00004 -0.00026 2.92665 D55 1.26057 0.00000 -0.00007 -0.00009 -0.00016 1.26041 D56 1.24268 -0.00009 -0.00018 -0.00020 -0.00038 1.24229 D57 3.11988 0.00036 -0.00006 -0.00003 -0.00009 3.11980 D58 -0.48820 -0.00078 -0.00003 -0.00008 -0.00011 -0.48831 D59 -0.07195 -0.00007 -0.00045 -0.00016 -0.00060 -0.07255 D60 -0.05226 0.00001 -0.00074 -0.00023 -0.00096 -0.05322 D61 -1.93146 -0.00043 -0.00042 -0.00016 -0.00058 -1.93203 D62 1.67603 0.00070 -0.00040 -0.00013 -0.00053 1.67551 D63 1.60922 -0.00011 -0.00010 -0.00012 -0.00022 1.60900 D64 1.62892 -0.00003 -0.00039 -0.00019 -0.00058 1.62834 D65 -0.25028 -0.00047 -0.00007 -0.00012 -0.00019 -0.25048 D66 -2.92598 0.00066 -0.00005 -0.00009 -0.00014 -2.92612 D67 -1.25884 0.00000 -0.00028 -0.00008 -0.00036 -1.25920 D68 -1.23915 0.00008 -0.00057 -0.00015 -0.00072 -1.23987 D69 -3.11834 -0.00036 -0.00026 -0.00008 -0.00034 -3.11868 D70 0.48915 0.00077 -0.00024 -0.00005 -0.00029 0.48886 D71 -0.82128 -0.00043 0.00001 0.00002 0.00003 -0.82124 D72 -0.52742 -0.00050 -0.00023 -0.00012 -0.00035 -0.52777 D73 1.33751 0.00013 -0.00002 -0.00001 -0.00003 1.33748 D74 -2.24808 -0.00100 0.00002 -0.00007 -0.00005 -2.24813 D75 0.82091 0.00043 0.00004 0.00002 0.00006 0.82097 D76 0.52986 0.00050 -0.00035 -0.00012 -0.00047 0.52939 D77 -1.33715 -0.00012 0.00000 0.00000 0.00000 -1.33714 D78 2.24794 0.00099 -0.00001 0.00003 0.00002 2.24796 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-9.319993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3814 -DE/DX = 0.0003 ! ! R3 R(1,6) 1.3812 -DE/DX = 0.0003 ! ! R4 R(1,13) 2.8433 -DE/DX = -0.0011 ! ! R5 R(1,16) 2.8454 -DE/DX = -0.0011 ! ! R6 R(3,4) 1.0742 -DE/DX = 0.0008 ! ! R7 R(3,5) 1.0729 -DE/DX = 0.0005 ! ! R8 R(3,11) 2.2 -DE/DX = -0.003 ! ! R9 R(3,12) 2.5973 -DE/DX = -0.0017 ! ! R10 R(3,13) 2.513 -DE/DX = -0.0014 ! ! R11 R(4,11) 2.5973 -DE/DX = -0.0017 ! ! R12 R(5,9) 2.8436 -DE/DX = -0.0011 ! ! R13 R(5,11) 2.5131 -DE/DX = -0.0014 ! ! R14 R(6,7) 1.0742 -DE/DX = 0.0008 ! ! R15 R(6,8) 1.0729 -DE/DX = 0.0005 ! ! R16 R(6,14) 2.2005 -DE/DX = -0.003 ! ! R17 R(6,15) 2.5977 -DE/DX = -0.0016 ! ! R18 R(6,16) 2.5124 -DE/DX = -0.0013 ! ! R19 R(7,14) 2.5976 -DE/DX = -0.0016 ! ! R20 R(8,9) 2.8455 -DE/DX = -0.0011 ! ! R21 R(8,14) 2.5126 -DE/DX = -0.0014 ! ! R22 R(9,10) 1.076 -DE/DX = 0.0 ! ! R23 R(9,11) 1.3814 -DE/DX = 0.0003 ! ! R24 R(9,14) 1.3812 -DE/DX = 0.0003 ! ! R25 R(11,12) 1.0742 -DE/DX = 0.0008 ! ! R26 R(11,13) 1.0729 -DE/DX = 0.0005 ! ! R27 R(14,15) 1.0742 -DE/DX = 0.0008 ! ! R28 R(14,16) 1.0729 -DE/DX = 0.0005 ! ! A1 A(2,1,3) 118.0989 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1099 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.7726 -DE/DX = -0.0001 ! ! A4 A(2,1,16) 86.8655 -DE/DX = -0.0002 ! ! A5 A(3,1,6) 121.9674 -DE/DX = -0.0001 ! ! A6 A(3,1,16) 108.3594 -DE/DX = 0.0002 ! ! A7 A(6,1,13) 108.3522 -DE/DX = 0.0002 ! ! A8 A(13,1,16) 53.2538 -DE/DX = 0.0005 ! ! A9 A(1,3,4) 120.0498 -DE/DX = -0.0003 ! ! A10 A(1,3,5) 119.7564 -DE/DX = 0.0 ! ! A11 A(1,3,11) 99.6126 -DE/DX = 0.0 ! ! A12 A(1,3,12) 123.6936 -DE/DX = 0.0003 ! ! A13 A(4,3,5) 115.0013 -DE/DX = -0.0002 ! ! A14 A(4,3,12) 86.5232 -DE/DX = 0.0003 ! ! A15 A(4,3,13) 85.0627 -DE/DX = 0.0001 ! ! A16 A(5,3,12) 80.7866 -DE/DX = 0.0003 ! ! A17 A(5,3,13) 118.9409 -DE/DX = 0.0008 ! ! A18 A(12,3,13) 41.468 -DE/DX = 0.0004 ! ! A19 A(3,5,9) 76.0255 -DE/DX = -0.0007 ! ! A20 A(1,6,7) 120.041 -DE/DX = -0.0003 ! ! A21 A(1,6,8) 119.772 -DE/DX = 0.0 ! ! A22 A(1,6,14) 99.6543 -DE/DX = 0.0 ! ! A23 A(1,6,15) 123.7281 -DE/DX = 0.0003 ! ! A24 A(7,6,8) 115.007 -DE/DX = -0.0002 ! ! A25 A(7,6,15) 86.587 -DE/DX = 0.0003 ! ! A26 A(7,6,16) 84.9671 -DE/DX = 0.0001 ! ! A27 A(8,6,15) 80.6558 -DE/DX = 0.0003 ! ! A28 A(8,6,16) 118.874 -DE/DX = 0.0008 ! ! A29 A(15,6,16) 41.468 -DE/DX = 0.0004 ! ! A30 A(6,8,9) 75.9856 -DE/DX = -0.0007 ! ! A31 A(5,9,8) 53.2503 -DE/DX = 0.0005 ! ! A32 A(5,9,10) 86.7829 -DE/DX = -0.0002 ! ! A33 A(5,9,14) 108.3521 -DE/DX = 0.0002 ! ! A34 A(8,9,10) 86.8732 -DE/DX = -0.0002 ! ! A35 A(8,9,11) 108.3506 -DE/DX = 0.0002 ! ! A36 A(10,9,11) 118.1021 -DE/DX = 0.0 ! ! A37 A(10,9,14) 118.1079 -DE/DX = 0.0 ! ! A38 A(11,9,14) 121.9672 -DE/DX = -0.0001 ! ! A39 A(3,11,9) 99.6201 -DE/DX = 0.0 ! ! A40 A(4,11,5) 41.4667 -DE/DX = 0.0004 ! ! A41 A(4,11,9) 123.7012 -DE/DX = 0.0003 ! ! A42 A(4,11,12) 86.5232 -DE/DX = 0.0003 ! ! A43 A(4,11,13) 80.7801 -DE/DX = 0.0003 ! ! A44 A(5,11,12) 85.0633 -DE/DX = 0.0001 ! ! A45 A(5,11,13) 118.9323 -DE/DX = 0.0008 ! ! A46 A(9,11,12) 120.0509 -DE/DX = -0.0003 ! ! A47 A(9,11,13) 119.7525 -DE/DX = 0.0 ! ! A48 A(12,11,13) 115.0036 -DE/DX = -0.0002 ! ! A49 A(1,13,11) 76.033 -DE/DX = -0.0007 ! ! A50 A(6,14,9) 99.6523 -DE/DX = 0.0 ! ! A51 A(7,14,8) 41.4688 -DE/DX = 0.0004 ! ! A52 A(7,14,9) 123.7277 -DE/DX = 0.0003 ! ! A53 A(7,14,15) 86.593 -DE/DX = 0.0003 ! ! A54 A(7,14,16) 80.6468 -DE/DX = 0.0003 ! ! A55 A(8,14,15) 84.976 -DE/DX = 0.0001 ! ! A56 A(8,14,16) 118.865 -DE/DX = 0.0008 ! ! A57 A(9,14,15) 120.0406 -DE/DX = -0.0003 ! ! A58 A(9,14,16) 119.7762 -DE/DX = 0.0 ! ! A59 A(15,14,16) 115.0041 -DE/DX = -0.0002 ! ! A60 A(1,16,14) 75.9908 -DE/DX = -0.0007 ! ! D1 D(2,1,3,4) 14.4286 -DE/DX = 0.0005 ! ! D2 D(2,1,3,5) 167.7011 -DE/DX = -0.0007 ! ! D3 D(2,1,3,11) -92.097 -DE/DX = 0.0001 ! ! D4 D(2,1,3,12) -93.1202 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 178.7535 -DE/DX = 0.0004 ! ! D6 D(6,1,3,5) -27.974 -DE/DX = -0.0008 ! ! D7 D(6,1,3,11) 72.228 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 71.2048 -DE/DX = -0.0001 ! ! D9 D(16,1,3,4) 110.8525 -DE/DX = 0.0004 ! ! D10 D(16,1,3,5) -95.875 -DE/DX = -0.0007 ! ! D11 D(16,1,3,11) 4.327 -DE/DX = 0.0001 ! ! D12 D(16,1,3,12) 3.3038 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -14.3451 -DE/DX = -0.0005 ! ! D14 D(2,1,6,8) -167.6497 -DE/DX = 0.0007 ! ! D15 D(2,1,6,14) 92.1893 -DE/DX = -0.0001 ! ! D16 D(2,1,6,15) 93.317 -DE/DX = 0.0 ! ! D17 D(3,1,6,7) -178.6684 -DE/DX = -0.0004 ! ! D18 D(3,1,6,8) 28.027 -DE/DX = 0.0008 ! ! D19 D(3,1,6,14) -72.134 -DE/DX = 0.0 ! ! D20 D(3,1,6,15) -71.0064 -DE/DX = 0.0001 ! ! D21 D(13,1,6,7) -110.6576 -DE/DX = -0.0004 ! ! D22 D(13,1,6,8) 96.0378 -DE/DX = 0.0007 ! ! D23 D(13,1,6,14) -4.1232 -DE/DX = -0.0001 ! ! D24 D(13,1,6,15) -2.9956 -DE/DX = 0.0 ! ! D25 D(2,1,13,11) 178.4706 -DE/DX = -0.0001 ! ! D26 D(6,1,13,11) -62.9422 -DE/DX = -0.0001 ! ! D27 D(16,1,13,11) -93.0333 -DE/DX = -0.0002 ! ! D28 D(2,1,16,14) -178.6434 -DE/DX = 0.0002 ! ! D29 D(3,1,16,14) 62.7479 -DE/DX = 0.0002 ! ! D30 D(13,1,16,14) 93.0459 -DE/DX = 0.0002 ! ! D31 D(1,3,5,9) 76.6321 -DE/DX = 0.0001 ! ! D32 D(4,3,5,9) -128.8067 -DE/DX = -0.001 ! ! D33 D(12,3,5,9) -47.0531 -DE/DX = -0.0004 ! ! D34 D(13,3,5,9) -30.2174 -DE/DX = -0.0005 ! ! D35 D(1,3,11,9) -55.1091 -DE/DX = -0.0001 ! ! D36 D(3,5,9,8) -93.0331 -DE/DX = -0.0002 ! ! D37 D(3,5,9,10) 178.4689 -DE/DX = -0.0001 ! ! D38 D(3,5,9,14) -62.9425 -DE/DX = -0.0001 ! ! D39 D(1,6,8,9) -76.619 -DE/DX = -0.0001 ! ! D40 D(7,6,8,9) 128.7932 -DE/DX = 0.001 ! ! D41 D(15,6,8,9) 47.0337 -DE/DX = 0.0004 ! ! D42 D(16,6,8,9) 30.3587 -DE/DX = 0.0005 ! ! D43 D(1,6,14,9) 54.8997 -DE/DX = 0.0001 ! ! D44 D(6,8,9,5) 93.051 -DE/DX = 0.0002 ! ! D45 D(6,8,9,10) -178.6309 -DE/DX = 0.0002 ! ! D46 D(6,8,9,11) 62.7554 -DE/DX = 0.0002 ! ! D47 D(8,9,11,3) 4.3258 -DE/DX = 0.0001 ! ! D48 D(8,9,11,4) 3.3007 -DE/DX = 0.0 ! ! D49 D(8,9,11,12) 110.8567 -DE/DX = 0.0004 ! ! D50 D(8,9,11,13) -95.8712 -DE/DX = -0.0007 ! ! D51 D(10,9,11,3) -92.1035 -DE/DX = 0.0001 ! ! D52 D(10,9,11,4) -93.1286 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) 14.4274 -DE/DX = 0.0005 ! ! D54 D(10,9,11,13) 167.6996 -DE/DX = -0.0007 ! ! D55 D(14,9,11,3) 72.2251 -DE/DX = 0.0 ! ! D56 D(14,9,11,4) 71.2001 -DE/DX = -0.0001 ! ! D57 D(14,9,11,12) 178.7561 -DE/DX = 0.0004 ! ! D58 D(14,9,11,13) -27.9718 -DE/DX = -0.0008 ! ! D59 D(5,9,14,6) -4.1225 -DE/DX = -0.0001 ! ! D60 D(5,9,14,7) -2.9941 -DE/DX = 0.0 ! ! D61 D(5,9,14,15) -110.6642 -DE/DX = -0.0004 ! ! D62 D(5,9,14,16) 96.0296 -DE/DX = 0.0007 ! ! D63 D(10,9,14,6) 92.2017 -DE/DX = -0.0001 ! ! D64 D(10,9,14,7) 93.33 -DE/DX = 0.0 ! ! D65 D(10,9,14,15) -14.3401 -DE/DX = -0.0005 ! ! D66 D(10,9,14,16) -167.6462 -DE/DX = 0.0007 ! ! D67 D(11,9,14,6) -72.1262 -DE/DX = 0.0 ! ! D68 D(11,9,14,7) -70.9978 -DE/DX = 0.0001 ! ! D69 D(11,9,14,15) -178.6679 -DE/DX = -0.0004 ! ! D70 D(11,9,14,16) 28.026 -DE/DX = 0.0008 ! ! D71 D(4,11,13,1) -47.0556 -DE/DX = -0.0004 ! ! D72 D(5,11,13,1) -30.2187 -DE/DX = -0.0005 ! ! D73 D(9,11,13,1) 76.6339 -DE/DX = 0.0001 ! ! D74 D(12,11,13,1) -128.8054 -DE/DX = -0.001 ! ! D75 D(7,14,16,1) 47.0349 -DE/DX = 0.0004 ! ! D76 D(8,14,16,1) 30.3585 -DE/DX = 0.0005 ! ! D77 D(9,14,16,1) -76.6128 -DE/DX = -0.0001 ! ! D78 D(15,14,16,1) 128.7974 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133737 1.830511 0.052499 2 1 0 0.032334 0.773122 -0.118988 3 6 0 -1.004903 2.610688 -0.002457 4 1 0 -1.974749 2.149341 0.021051 5 1 0 -0.975123 3.622118 0.354271 6 6 0 1.399868 2.379895 -0.000425 7 1 0 2.264151 1.742360 0.023257 8 1 0 1.562780 3.378247 0.357127 9 6 0 0.318404 3.747656 -2.175031 10 1 0 0.417983 4.805247 -2.003725 11 6 0 -0.947051 3.196255 -2.122305 12 1 0 -1.812440 3.832214 -2.147665 13 1 0 -1.107819 2.197243 -2.479037 14 6 0 1.458089 2.969338 -2.119736 15 1 0 2.427151 3.432418 -2.141715 16 1 0 1.430521 1.958062 -2.477019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381376 2.113313 0.000000 4 H 2.132688 2.437616 1.074242 0.000000 5 H 2.128496 3.058713 1.072909 1.810901 0.000000 6 C 1.381199 2.113274 2.415821 3.382552 2.703610 7 H 2.132437 2.437348 3.382509 4.258393 3.759781 8 H 2.128485 3.058697 2.703968 3.759957 2.549594 9 C 2.944731 3.627259 2.786381 3.554707 2.843649 10 H 3.627383 4.467549 3.293291 4.108372 2.983401 11 C 2.786240 3.293030 2.199998 2.597338 2.513081 12 H 3.554595 4.108134 2.597337 2.749861 2.646681 13 H 2.843348 2.982935 2.512962 2.646564 3.174195 14 C 2.787372 3.295321 3.267695 4.127922 3.530914 15 H 3.555338 4.110770 4.126822 5.069573 4.223908 16 H 2.845414 2.986524 3.532800 4.227625 4.070923 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.072889 1.810943 0.000000 9 C 2.787337 3.555224 2.845481 0.000000 10 H 3.295396 4.110750 2.986722 1.075992 0.000000 11 C 3.267544 4.126629 3.532698 1.381376 2.113347 12 H 4.127806 5.069416 4.227549 2.132696 2.437683 13 H 3.530633 4.223574 4.070712 2.128453 3.058705 14 C 2.200525 2.597621 2.512572 1.381202 2.113253 15 H 2.597737 2.751358 2.644671 2.132440 2.437305 16 H 2.512449 2.644400 3.172822 2.128532 3.058709 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 H 1.072907 1.810920 0.000000 14 C 2.415822 3.382557 2.703537 0.000000 15 H 3.382512 4.258403 3.759715 1.074247 0.000000 16 H 2.704033 3.760016 2.549585 1.072889 1.810918 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 1.440426 0.000072 -0.304926 2 1 0 1.803589 -0.000756 -1.317780 3 6 0 1.070503 -1.207522 0.254603 4 1 0 1.358458 -2.129191 -0.216146 5 1 0 0.894981 -1.273409 1.311005 6 6 0 1.070479 1.208298 0.252781 7 1 0 1.357289 2.129201 -0.220163 8 1 0 0.895724 1.276185 1.309163 9 6 0 -1.440467 -0.000701 0.304905 10 1 0 -1.803799 -0.001709 1.317698 11 6 0 -1.069754 -1.208064 -0.254600 12 1 0 -1.357223 -2.129920 0.216069 13 1 0 -0.894065 -1.273752 -1.310984 14 6 0 -1.071190 1.207757 -0.252753 15 1 0 -1.358603 2.128482 0.220180 16 1 0 -0.896333 1.275831 -1.309106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620820 3.6633598 2.3300124 ********************************************************************** 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 -11.16962 -11.16936 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03948 -0.94004 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65315 -0.63693 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52962 -0.51247 -0.50424 -0.49622 Alpha occ. eigenvalues -- -0.47970 -0.30276 -0.30050 Alpha virt. eigenvalues -- 0.15800 0.16899 0.28180 0.28801 0.31316 Alpha virt. eigenvalues -- 0.31966 0.32721 0.32982 0.37701 0.38173 Alpha virt. eigenvalues -- 0.38745 0.38751 0.41748 0.53957 0.53997 Alpha virt. eigenvalues -- 0.58240 0.58631 0.87533 0.88089 0.88573 Alpha virt. eigenvalues -- 0.93207 0.98207 0.99652 1.06219 1.07157 Alpha virt. eigenvalues -- 1.07223 1.08345 1.11637 1.13240 1.18316 Alpha virt. eigenvalues -- 1.24294 1.30017 1.30330 1.31632 1.33883 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40393 1.41094 1.43298 Alpha virt. eigenvalues -- 1.46207 1.51066 1.60780 1.64794 1.65645 Alpha virt. eigenvalues -- 1.75793 1.86343 1.97254 2.23378 2.26201 Alpha virt. eigenvalues -- 2.66244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272753 0.405883 0.441123 -0.046076 -0.051685 0.441487 2 H 0.405883 0.464192 -0.040896 -0.002135 0.002196 -0.040881 3 C 0.441123 -0.040896 5.304136 0.389697 0.397092 -0.106050 4 H -0.046076 -0.002135 0.389697 0.470895 -0.023612 0.003064 5 H -0.051685 0.002196 0.397092 -0.023612 0.469726 0.000593 6 C 0.441487 -0.040881 -0.106050 0.003064 0.000593 5.304059 7 H -0.046121 -0.002139 0.003066 -0.000058 -0.000016 0.389725 8 H -0.051675 0.002194 0.000584 -0.000016 0.001814 0.397131 9 C -0.038426 0.000026 -0.036313 0.000512 -0.003744 -0.036214 10 H 0.000026 0.000003 0.000127 -0.000007 0.000267 0.000135 11 C -0.036333 0.000127 0.096642 -0.006597 -0.011847 -0.016866 12 H 0.000512 -0.000007 -0.006597 -0.000046 -0.000244 0.000124 13 H -0.003748 0.000267 -0.011853 -0.000244 0.000524 0.000324 14 C -0.036210 0.000135 -0.016860 0.000124 0.000323 0.096130 15 H 0.000512 -0.000007 0.000123 0.000000 -0.000005 -0.006561 16 H -0.003738 0.000264 0.000321 -0.000005 0.000002 -0.011841 7 8 9 10 11 12 1 C -0.046121 -0.051675 -0.038426 0.000026 -0.036333 0.000512 2 H -0.002139 0.002194 0.000026 0.000003 0.000127 -0.000007 3 C 0.003066 0.000584 -0.036313 0.000127 0.096642 -0.006597 4 H -0.000058 -0.000016 0.000512 -0.000007 -0.006597 -0.000046 5 H -0.000016 0.001814 -0.003744 0.000267 -0.011847 -0.000244 6 C 0.389725 0.397131 -0.036214 0.000135 -0.016866 0.000124 7 H 0.470955 -0.023618 0.000512 -0.000007 0.000124 0.000000 8 H -0.023618 0.469664 -0.003737 0.000264 0.000321 -0.000005 9 C 0.000512 -0.003737 5.272738 0.405882 0.441122 -0.046073 10 H -0.000007 0.000264 0.405882 0.464184 -0.040888 -0.002134 11 C 0.000124 0.000321 0.441122 -0.040888 5.304144 0.389699 12 H 0.000000 -0.000005 -0.046073 -0.002134 0.389699 0.470885 13 H -0.000005 0.000002 -0.051695 0.002196 0.397099 -0.023609 14 C -0.006565 -0.011835 0.441487 -0.040884 -0.106048 0.003063 15 H -0.000047 -0.000247 -0.046121 -0.002140 0.003066 -0.000058 16 H -0.000247 0.000523 -0.051667 0.002194 0.000585 -0.000016 13 14 15 16 1 C -0.003748 -0.036210 0.000512 -0.003738 2 H 0.000267 0.000135 -0.000007 0.000264 3 C -0.011853 -0.016860 0.000123 0.000321 4 H -0.000244 0.000124 0.000000 -0.000005 5 H 0.000524 0.000323 -0.000005 0.000002 6 C 0.000324 0.096130 -0.006561 -0.011841 7 H -0.000005 -0.006565 -0.000047 -0.000247 8 H 0.000002 -0.011835 -0.000247 0.000523 9 C -0.051695 0.441487 -0.046121 -0.051667 10 H 0.002196 -0.040884 -0.002140 0.002194 11 C 0.397099 -0.106048 0.003066 0.000585 12 H -0.023609 0.003063 -0.000058 -0.000016 13 H 0.469733 0.000593 -0.000016 0.001814 14 C 0.000593 5.304044 0.389725 0.397129 15 H -0.000016 0.389725 0.470959 -0.023621 16 H 0.001814 0.397129 -0.023621 0.469665 Mulliken atomic charges: 1 1 C -0.248281 2 H 0.210778 3 C -0.414342 4 H 0.214507 5 H 0.218618 6 C -0.414358 7 H 0.214444 8 H 0.218635 9 C -0.248287 10 H 0.210783 11 C -0.414349 12 H 0.214508 13 H 0.218619 14 C -0.414353 15 H 0.214439 16 H 0.218639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037503 3 C 0.018782 6 C 0.018721 9 C -0.037504 11 C 0.018778 14 C 0.018726 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9778 YY= -35.6208 ZZ= -36.6083 XY= -0.0028 XZ= -1.9061 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2421 YY= 3.1148 ZZ= 2.1274 XY= -0.0028 XZ= -1.9061 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.0071 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0124 XXZ= 0.0015 XZZ= 0.0007 YZZ= 0.0065 YYZ= -0.0002 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9616 YYYY= -307.7129 ZZZZ= -87.0925 XXXY= -0.0203 XXXZ= -13.5722 YYYX= -0.0063 YYYZ= -0.0047 ZZZX= -2.5975 ZZZY= -0.0014 XXYY= -116.4251 XXZZ= -78.7571 YYZZ= -68.7591 XXYZ= -0.0014 YYXZ= -4.1315 ZZXY= -0.0012 N-N= 2.277196377885D+02 E-N=-9.937121643807D+02 KE= 2.311160668874D+02 1|1|UNPC-CHWS-262|FOpt|RHF|3-21G|C6H10|LL4010|30-Nov-2012|0||# opt=mod redundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.133 7372503,1.8305105326,0.0524991013|H,0.0323339263,0.773121775,-0.118987 6604|C,-1.0049032273,2.6106879753,-0.002456971|H,-1.9747494945,2.14934 06897,0.0210507194|H,-0.9751226704,3.6221184576,0.3542710639|C,1.39986 76761,2.3798948435,-0.0004253642|H,2.2641508671,1.742360132,0.02325748 92|H,1.5627801301,3.3782470392,0.35712682|C,0.318403916,3.7476562365,- 2.1750312179|H,0.4179832548,4.8052467157,-2.0037248751|C,-0.9470509674 ,3.1962549043,-2.1223045428|H,-1.8124396265,3.8322144367,-2.1476645281 |H,-1.1078188399,2.1972426983,-2.4790369226|C,1.4580889051,2.969338394 1,-2.1197360986|H,2.4271508175,3.4324178835,-2.1417152407|H,1.43052147 25,1.9580623759,-2.4770194226||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.615174|RMSD=7.756e-009|RMSF=3.267e-003|Dipole=-0.000555,0.0000483, 0.0000007|Quadrupole=2.308169,1.5089346,-3.8171036,-0.0783044,0.153594 7,1.5550778|PG=C01 [X(C6H10)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 12:40:42 2012.