Entering Link 1 = C:\G09W\l1.exe PID= 2580. 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=H:\3rd year labs\computational\module 3\week 4\transition state\TRIAL_D_631 G.chk ----------------------------------------------------------- # opt=(ts,modredundant) rb3lyp/6-31g(d,p) geom=connectivity ----------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-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 -1.29387 0.69667 -0.29082 H -1.82937 1.20556 -1.07107 C -1.29353 -0.69747 -0.29022 H -1.82883 -1.20729 -1.06999 C -0.42834 1.41253 0.49349 H -0.35712 2.47831 0.37888 H -0.12378 1.04504 1.45202 C -0.42739 -1.41206 0.49462 H -0.12268 -1.04318 1.45259 H -0.35566 -2.47797 0.38147 C 1.53012 0.68784 -0.22939 H 2.03749 1.21941 0.55339 H 1.42366 1.2244 -1.14981 C 1.52934 -0.68766 -0.23148 H 1.42123 -1.22106 -1.15356 H 2.03712 -1.22234 0.54891 The following ModRedundant input section has been read: B 8 14 D B 5 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.3941 estimate D2E/DX2 ! ! R3 R(1,5) 1.3699 estimate D2E/DX2 ! ! R4 R(1,11) 2.8247 estimate D2E/DX2 ! ! R5 R(3,4) 1.0745 estimate D2E/DX2 ! ! R6 R(3,8) 1.37 estimate D2E/DX2 ! ! R7 R(3,14) 2.8235 estimate D2E/DX2 ! ! R8 R(5,6) 1.0743 estimate D2E/DX2 ! ! R9 R(5,7) 1.0708 estimate D2E/DX2 ! ! R10 R(5,11) 2.2098 calc D2E/DXDY, step= 0.0026 ! ! R11 R(5,12) 2.4741 estimate D2E/DX2 ! ! R12 R(5,13) 2.4831 estimate D2E/DX2 ! ! R13 R(6,11) 2.6716 estimate D2E/DX2 ! ! R14 R(7,11) 2.3854 estimate D2E/DX2 ! ! R15 R(8,9) 1.0708 estimate D2E/DX2 ! ! R16 R(8,10) 1.0743 estimate D2E/DX2 ! ! R17 R(8,14) 2.2092 calc D2E/DXDY, step= 0.0026 ! ! R18 R(8,15) 2.484 estimate D2E/DX2 ! ! R19 R(8,16) 2.4724 estimate D2E/DX2 ! ! R20 R(9,14) 2.3857 estimate D2E/DX2 ! ! R21 R(10,14) 2.671 estimate D2E/DX2 ! ! R22 R(11,12) 1.0737 estimate D2E/DX2 ! ! R23 R(11,13) 1.0707 estimate D2E/DX2 ! ! R24 R(11,14) 1.3755 estimate D2E/DX2 ! ! R25 R(14,15) 1.0707 estimate D2E/DX2 ! ! R26 R(14,16) 1.0737 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.297 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.8904 estimate D2E/DX2 ! ! A3 A(2,1,11) 121.0331 estimate D2E/DX2 ! ! A4 A(3,1,5) 121.4761 estimate D2E/DX2 ! ! A5 A(3,1,11) 89.8062 estimate D2E/DX2 ! ! A6 A(1,3,4) 118.2976 estimate D2E/DX2 ! ! A7 A(1,3,8) 121.4675 estimate D2E/DX2 ! ! A8 A(1,3,14) 89.8155 estimate D2E/DX2 ! ! A9 A(4,3,8) 118.8967 estimate D2E/DX2 ! ! A10 A(4,3,14) 120.986 estimate D2E/DX2 ! ! A11 A(1,5,6) 119.9481 estimate D2E/DX2 ! ! A12 A(1,5,7) 120.8549 estimate D2E/DX2 ! ! A13 A(1,5,12) 127.0683 estimate D2E/DX2 ! ! A14 A(1,5,13) 93.024 estimate D2E/DX2 ! ! A15 A(6,5,7) 114.6525 estimate D2E/DX2 ! ! A16 A(6,5,12) 90.799 estimate D2E/DX2 ! ! A17 A(6,5,13) 87.4272 estimate D2E/DX2 ! ! A18 A(7,5,12) 70.6135 estimate D2E/DX2 ! ! A19 A(7,5,13) 110.7492 estimate D2E/DX2 ! ! A20 A(12,5,13) 42.8413 estimate D2E/DX2 ! ! A21 A(3,8,9) 120.8469 estimate D2E/DX2 ! ! A22 A(3,8,10) 119.9619 estimate D2E/DX2 ! ! A23 A(3,8,15) 92.8823 estimate D2E/DX2 ! ! A24 A(3,8,16) 127.0685 estimate D2E/DX2 ! ! A25 A(9,8,10) 114.6462 estimate D2E/DX2 ! ! A26 A(9,8,15) 110.8136 estimate D2E/DX2 ! ! A27 A(9,8,16) 70.7469 estimate D2E/DX2 ! ! A28 A(10,8,15) 87.519 estimate D2E/DX2 ! ! A29 A(10,8,16) 90.6809 estimate D2E/DX2 ! ! A30 A(15,8,16) 42.8481 estimate D2E/DX2 ! ! A31 A(1,11,6) 45.3011 estimate D2E/DX2 ! ! A32 A(1,11,7) 47.2879 estimate D2E/DX2 ! ! A33 A(1,11,12) 119.1273 estimate D2E/DX2 ! ! A34 A(1,11,13) 83.1275 estimate D2E/DX2 ! ! A35 A(1,11,14) 90.145 estimate D2E/DX2 ! ! A36 A(5,11,14) 109.1436 estimate D2E/DX2 ! ! A37 A(6,11,7) 41.3553 estimate D2E/DX2 ! ! A38 A(6,11,12) 80.5614 estimate D2E/DX2 ! ! A39 A(6,11,13) 77.8563 estimate D2E/DX2 ! ! A40 A(6,11,14) 132.0774 estimate D2E/DX2 ! ! A41 A(7,11,12) 74.9057 estimate D2E/DX2 ! ! A42 A(7,11,13) 117.5138 estimate D2E/DX2 ! ! A43 A(7,11,14) 98.6517 estimate D2E/DX2 ! ! A44 A(12,11,13) 115.1896 estimate D2E/DX2 ! ! A45 A(12,11,14) 119.7673 estimate D2E/DX2 ! ! A46 A(13,11,14) 119.9849 estimate D2E/DX2 ! ! A47 A(3,14,9) 47.3015 estimate D2E/DX2 ! ! A48 A(3,14,10) 45.3214 estimate D2E/DX2 ! ! A49 A(3,14,11) 90.2333 estimate D2E/DX2 ! ! A50 A(3,14,15) 83.0736 estimate D2E/DX2 ! ! A51 A(3,14,16) 119.093 estimate D2E/DX2 ! ! A52 A(8,14,11) 109.1411 estimate D2E/DX2 ! ! A53 A(9,14,10) 41.3599 estimate D2E/DX2 ! ! A54 A(9,14,11) 98.5308 estimate D2E/DX2 ! ! A55 A(9,14,15) 117.6289 estimate D2E/DX2 ! ! A56 A(9,14,16) 74.9416 estimate D2E/DX2 ! ! A57 A(10,14,11) 132.0927 estimate D2E/DX2 ! ! A58 A(10,14,15) 78.0212 estimate D2E/DX2 ! ! A59 A(10,14,16) 80.3963 estimate D2E/DX2 ! ! A60 A(11,14,15) 119.9698 estimate D2E/DX2 ! ! A61 A(11,14,16) 119.777 estimate D2E/DX2 ! ! A62 A(15,14,16) 115.1895 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.004 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 166.6394 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 125.6559 estimate D2E/DX2 ! ! D4 D(5,1,3,4) -166.6547 estimate D2E/DX2 ! ! D5 D(5,1,3,8) -0.0114 estimate D2E/DX2 ! ! D6 D(5,1,3,14) -40.9948 estimate D2E/DX2 ! ! D7 D(11,1,3,4) -125.7138 estimate D2E/DX2 ! ! D8 D(11,1,3,8) 40.9295 estimate D2E/DX2 ! ! D9 D(11,1,3,14) -0.0539 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 5.2375 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 160.0543 estimate D2E/DX2 ! ! D12 D(2,1,5,12) -111.8533 estimate D2E/DX2 ! ! D13 D(2,1,5,13) -83.5338 estimate D2E/DX2 ! ! D14 D(3,1,5,6) 171.8113 estimate D2E/DX2 ! ! D15 D(3,1,5,7) -33.3719 estimate D2E/DX2 ! ! D16 D(3,1,5,12) 54.7205 estimate D2E/DX2 ! ! D17 D(3,1,5,13) 83.0399 estimate D2E/DX2 ! ! D18 D(2,1,11,6) 76.5648 estimate D2E/DX2 ! ! D19 D(2,1,11,7) 134.985 estimate D2E/DX2 ! ! D20 D(2,1,11,12) 111.9281 estimate D2E/DX2 ! ! D21 D(2,1,11,13) -3.1338 estimate D2E/DX2 ! ! D22 D(2,1,11,14) -123.3382 estimate D2E/DX2 ! ! D23 D(3,1,11,6) -159.9863 estimate D2E/DX2 ! ! D24 D(3,1,11,7) -101.5661 estimate D2E/DX2 ! ! D25 D(3,1,11,12) -124.623 estimate D2E/DX2 ! ! D26 D(3,1,11,13) 120.3151 estimate D2E/DX2 ! ! D27 D(3,1,11,14) 0.1107 estimate D2E/DX2 ! ! D28 D(1,3,8,9) 33.3505 estimate D2E/DX2 ! ! D29 D(1,3,8,10) -171.8352 estimate D2E/DX2 ! ! D30 D(1,3,8,15) -83.0389 estimate D2E/DX2 ! ! D31 D(1,3,8,16) -54.9201 estimate D2E/DX2 ! ! D32 D(4,3,8,9) -160.0839 estimate D2E/DX2 ! ! D33 D(4,3,8,10) -5.2697 estimate D2E/DX2 ! ! D34 D(4,3,8,15) 83.5267 estimate D2E/DX2 ! ! D35 D(4,3,8,16) 111.6454 estimate D2E/DX2 ! ! D36 D(1,3,14,9) 101.5359 estimate D2E/DX2 ! ! D37 D(1,3,14,10) 159.9453 estimate D2E/DX2 ! ! D38 D(1,3,14,11) 0.1108 estimate D2E/DX2 ! ! D39 D(1,3,14,15) -120.0697 estimate D2E/DX2 ! ! D40 D(1,3,14,16) 124.9029 estimate D2E/DX2 ! ! D41 D(4,3,14,9) -135.0262 estimate D2E/DX2 ! ! D42 D(4,3,14,10) -76.6168 estimate D2E/DX2 ! ! D43 D(4,3,14,11) 123.5487 estimate D2E/DX2 ! ! D44 D(4,3,14,15) 3.3682 estimate D2E/DX2 ! ! D45 D(4,3,14,16) -111.6592 estimate D2E/DX2 ! ! D46 D(1,11,14,3) -0.0547 estimate D2E/DX2 ! ! D47 D(1,11,14,8) -21.6374 estimate D2E/DX2 ! ! D48 D(1,11,14,9) -46.8095 estimate D2E/DX2 ! ! D49 D(1,11,14,10) -19.3436 estimate D2E/DX2 ! ! D50 D(1,11,14,15) 82.0791 estimate D2E/DX2 ! ! D51 D(1,11,14,16) -124.2855 estimate D2E/DX2 ! ! D52 D(5,11,14,3) 21.4189 estimate D2E/DX2 ! ! D53 D(5,11,14,8) -0.1639 estimate D2E/DX2 ! ! D54 D(5,11,14,9) -25.3359 estimate D2E/DX2 ! ! D55 D(5,11,14,10) 2.13 estimate D2E/DX2 ! ! D56 D(5,11,14,15) 103.5526 estimate D2E/DX2 ! ! D57 D(5,11,14,16) -102.812 estimate D2E/DX2 ! ! D58 D(6,11,14,3) 18.9724 estimate D2E/DX2 ! ! D59 D(6,11,14,8) -2.6104 estimate D2E/DX2 ! ! D60 D(6,11,14,9) -27.7824 estimate D2E/DX2 ! ! D61 D(6,11,14,10) -0.3165 estimate D2E/DX2 ! ! D62 D(6,11,14,15) 101.1061 estimate D2E/DX2 ! ! D63 D(6,11,14,16) -105.2585 estimate D2E/DX2 ! ! D64 D(7,11,14,3) 46.6516 estimate D2E/DX2 ! ! D65 D(7,11,14,8) 25.0688 estimate D2E/DX2 ! ! D66 D(7,11,14,9) -0.1032 estimate D2E/DX2 ! ! D67 D(7,11,14,10) 27.3627 estimate D2E/DX2 ! ! D68 D(7,11,14,15) 128.7853 estimate D2E/DX2 ! ! D69 D(7,11,14,16) -77.5793 estimate D2E/DX2 ! ! D70 D(12,11,14,3) 124.1528 estimate D2E/DX2 ! ! D71 D(12,11,14,8) 102.5701 estimate D2E/DX2 ! ! D72 D(12,11,14,9) 77.398 estimate D2E/DX2 ! ! D73 D(12,11,14,10) 104.8639 estimate D2E/DX2 ! ! D74 D(12,11,14,15) -153.7134 estimate D2E/DX2 ! ! D75 D(12,11,14,16) -0.078 estimate D2E/DX2 ! ! D76 D(13,11,14,3) -82.1983 estimate D2E/DX2 ! ! D77 D(13,11,14,8) -103.781 estimate D2E/DX2 ! ! D78 D(13,11,14,9) -128.9531 estimate D2E/DX2 ! ! D79 D(13,11,14,10) -101.4872 estimate D2E/DX2 ! ! D80 D(13,11,14,15) -0.0645 estimate D2E/DX2 ! ! D81 D(13,11,14,16) 153.5709 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293869 0.696673 -0.290818 2 1 0 -1.829371 1.205557 -1.071070 3 6 0 -1.293528 -0.697466 -0.290218 4 1 0 -1.828830 -1.207293 -1.069987 5 6 0 -0.428338 1.412525 0.493487 6 1 0 -0.357116 2.478307 0.378878 7 1 0 -0.123776 1.045044 1.452018 8 6 0 -0.427394 -1.412057 0.494619 9 1 0 -0.122677 -1.043182 1.452585 10 1 0 -0.355655 -2.477967 0.381474 11 6 0 1.530115 0.687836 -0.229393 12 1 0 2.037485 1.219409 0.553393 13 1 0 1.423663 1.224404 -1.149812 14 6 0 1.529337 -0.687657 -0.231484 15 1 0 1.421225 -1.221063 -1.153557 16 1 0 2.037119 -1.222338 0.548914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074485 0.000000 3 C 1.394139 2.125642 0.000000 4 H 2.125647 2.412850 1.074482 0.000000 5 C 1.369935 2.110348 2.411392 3.356974 0.000000 6 H 2.121372 2.426886 3.377883 4.224784 1.074290 7 H 2.127900 3.049720 2.727645 3.786917 1.070786 8 C 2.411313 3.356907 1.369963 2.110437 2.824582 9 H 2.727314 3.786617 2.127857 3.049797 2.654015 10 H 3.377952 4.224935 2.121547 2.427261 3.892783 11 C 2.824666 3.501800 3.145747 3.947230 2.209812 12 H 3.476185 4.194240 3.934684 4.844857 2.474099 13 H 2.898508 3.254041 3.437385 4.061802 2.483089 14 C 3.144898 3.945894 2.823493 3.500056 2.961223 15 H 3.434205 4.057298 2.896445 3.251158 3.615166 16 H 3.934874 4.844457 3.474600 4.191256 3.608885 6 7 8 9 10 6 H 0.000000 7 H 1.805636 0.000000 8 C 3.892720 2.654457 0.000000 9 H 3.688996 2.088226 1.070803 0.000000 10 H 4.956275 3.689368 1.074296 1.805593 0.000000 11 C 2.671595 2.385392 2.960673 2.925268 3.735183 12 H 2.710977 2.347121 3.606064 3.254868 4.407637 13 H 2.660891 3.032533 3.616835 3.782272 4.383875 14 C 3.735582 2.927322 2.209248 2.385715 2.670978 15 H 4.381346 3.783027 2.484020 3.034345 2.663349 16 H 4.410901 3.259768 2.472401 2.348071 2.707399 11 12 13 14 15 11 C 0.000000 12 H 1.073661 0.000000 13 H 1.070705 1.810445 0.000000 14 C 1.375495 2.123946 2.123787 0.000000 15 H 2.123636 3.041276 2.445471 1.070714 0.000000 16 H 2.124048 2.441751 3.041142 1.073661 1.810451 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 -1.293869 0.696673 -0.290818 2 1 0 -1.829371 1.205557 -1.071070 3 6 0 -1.293528 -0.697466 -0.290218 4 1 0 -1.828830 -1.207293 -1.069987 5 6 0 -0.428338 1.412525 0.493487 6 1 0 -0.357116 2.478307 0.378878 7 1 0 -0.123776 1.045044 1.452018 8 6 0 -0.427394 -1.412057 0.494619 9 1 0 -0.122677 -1.043182 1.452585 10 1 0 -0.355655 -2.477967 0.381474 11 6 0 1.530115 0.687836 -0.229393 12 1 0 2.037485 1.219409 0.553393 13 1 0 1.423663 1.224404 -1.149812 14 6 0 1.529337 -0.687657 -0.231484 15 1 0 1.421225 -1.221063 -1.153557 16 1 0 2.037119 -1.222338 0.548914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465622 3.6246194 2.3550380 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5774428200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557739860 A.U. after 13 cycles Convg = 0.2746D-08 -V/T = 2.0087 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18129 -10.18125 -10.17684 -10.17620 -10.16953 Alpha occ. eigenvalues -- -10.16897 -0.80773 -0.74364 -0.71537 -0.61958 Alpha occ. eigenvalues -- -0.57850 -0.51589 -0.49000 -0.46277 -0.42360 Alpha occ. eigenvalues -- -0.40313 -0.40065 -0.36269 -0.35147 -0.34011 Alpha occ. eigenvalues -- -0.33654 -0.22429 -0.21796 Alpha virt. eigenvalues -- -0.00286 0.02296 0.09810 0.11366 0.13242 Alpha virt. eigenvalues -- 0.14689 0.14940 0.15618 0.17844 0.20872 Alpha virt. eigenvalues -- 0.21004 0.24409 0.25600 0.29635 0.32698 Alpha virt. eigenvalues -- 0.36717 0.43581 0.46254 0.49801 0.51500 Alpha virt. eigenvalues -- 0.55472 0.57240 0.57413 0.61187 0.63037 Alpha virt. eigenvalues -- 0.64343 0.65815 0.67872 0.68234 0.73759 Alpha virt. eigenvalues -- 0.75256 0.80189 0.84119 0.84826 0.84973 Alpha virt. eigenvalues -- 0.86199 0.86677 0.88215 0.93181 0.94907 Alpha virt. eigenvalues -- 0.95517 0.97566 1.00114 1.04988 1.07078 Alpha virt. eigenvalues -- 1.11757 1.13922 1.24200 1.26770 1.33306 Alpha virt. eigenvalues -- 1.36011 1.39788 1.45623 1.48353 1.53096 Alpha virt. eigenvalues -- 1.57956 1.60166 1.67743 1.77381 1.84959 Alpha virt. eigenvalues -- 1.85523 1.90523 1.92038 1.93335 1.95919 Alpha virt. eigenvalues -- 1.99713 2.00616 2.04709 2.05515 2.06329 Alpha virt. eigenvalues -- 2.11759 2.16233 2.20203 2.20397 2.24027 Alpha virt. eigenvalues -- 2.24199 2.36876 2.37561 2.38612 2.39243 Alpha virt. eigenvalues -- 2.44293 2.45077 2.46095 2.47765 2.48960 Alpha virt. eigenvalues -- 2.51600 2.55469 2.56385 2.60428 2.62334 Alpha virt. eigenvalues -- 2.63097 2.69966 2.74955 2.77408 2.79274 Alpha virt. eigenvalues -- 2.82287 2.89520 2.95625 2.96876 3.06000 Alpha virt. eigenvalues -- 3.18904 3.23587 3.27641 3.32231 3.38520 Alpha virt. eigenvalues -- 3.38924 3.48795 3.52833 3.56858 3.73423 Alpha virt. eigenvalues -- 3.82317 4.18640 4.35894 4.41246 4.46401 Alpha virt. eigenvalues -- 4.68342 4.77476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749646 0.382857 0.553756 -0.044693 0.560605 -0.027538 2 H 0.382857 0.650999 -0.044698 -0.009336 -0.060560 -0.008736 3 C 0.553756 -0.044698 4.749661 0.382856 -0.049529 0.006451 4 H -0.044693 -0.009336 0.382856 0.650986 0.007085 -0.000186 5 C 0.560605 -0.060560 -0.049529 0.007085 4.983095 0.374283 6 H -0.027538 -0.008736 0.006451 -0.000186 0.374283 0.610154 7 H -0.029054 0.005992 -0.015562 -0.000009 0.385521 -0.045406 8 C -0.049539 0.007085 0.560581 -0.060562 -0.031389 0.000412 9 H -0.015576 -0.000009 -0.029048 0.005992 0.005650 -0.000071 10 H 0.006451 -0.000186 -0.027532 -0.008729 0.000412 -0.000012 11 C -0.017263 0.000621 -0.026464 -0.000072 0.105452 -0.006441 12 H 0.000188 -0.000069 0.000796 0.000009 -0.009766 0.000472 13 H -0.003130 0.000634 0.000395 -0.000012 -0.009133 -0.001285 14 C -0.026477 -0.000073 -0.017310 0.000616 -0.017002 0.001303 15 H 0.000395 -0.000012 -0.003111 0.000641 0.000839 -0.000035 16 H 0.000797 0.000009 0.000179 -0.000069 0.001036 -0.000038 7 8 9 10 11 12 1 C -0.029054 -0.049539 -0.015576 0.006451 -0.017263 0.000188 2 H 0.005992 0.007085 -0.000009 -0.000186 0.000621 -0.000069 3 C -0.015562 0.560581 -0.029048 -0.027532 -0.026464 0.000796 4 H -0.000009 -0.060562 0.005992 -0.008729 -0.000072 0.000009 5 C 0.385521 -0.031389 0.005650 0.000412 0.105452 -0.009766 6 H -0.045406 0.000412 -0.000071 -0.000012 -0.006441 0.000472 7 H 0.598870 0.005647 0.004306 -0.000071 -0.015412 -0.004120 8 C 0.005647 4.983103 0.385513 0.374265 -0.017026 0.001023 9 H 0.004306 0.385513 0.598932 -0.045415 -0.007670 0.000682 10 H -0.000071 0.374265 -0.045415 0.610145 0.001305 -0.000038 11 C -0.015412 -0.017026 -0.007670 0.001305 4.928299 0.389344 12 H -0.004120 0.001023 0.000682 -0.000038 0.389344 0.604524 13 H 0.001286 0.000849 -0.000014 -0.000035 0.395846 -0.044589 14 C -0.007637 0.105562 -0.015438 -0.006444 0.559859 -0.038834 15 H -0.000014 -0.009151 0.001297 -0.001278 -0.035090 0.005392 16 H 0.000670 -0.009808 -0.004119 0.000465 -0.038809 -0.009986 13 14 15 16 1 C -0.003130 -0.026477 0.000395 0.000797 2 H 0.000634 -0.000073 -0.000012 0.000009 3 C 0.000395 -0.017310 -0.003111 0.000179 4 H -0.000012 0.000616 0.000641 -0.000069 5 C -0.009133 -0.017002 0.000839 0.001036 6 H -0.001285 0.001303 -0.000035 -0.000038 7 H 0.001286 -0.007637 -0.000014 0.000670 8 C 0.000849 0.105562 -0.009151 -0.009808 9 H -0.000014 -0.015438 0.001297 -0.004119 10 H -0.000035 -0.006444 -0.001278 0.000465 11 C 0.395846 0.559859 -0.035090 -0.038809 12 H -0.044589 -0.038834 0.005392 -0.009986 13 H 0.586245 -0.035077 -0.009645 0.005383 14 C -0.035077 4.928179 0.395804 0.389345 15 H -0.009645 0.395804 0.586334 -0.044579 16 H 0.005383 0.389345 -0.044579 0.604424 Mulliken atomic charges: 1 1 C -0.041427 2 H 0.075481 3 C -0.041422 4 H 0.075483 5 C -0.246600 6 H 0.096671 7 H 0.114991 8 C -0.246565 9 H 0.114986 10 H 0.096695 11 C -0.216480 12 H 0.104971 13 H 0.112281 14 C -0.216377 15 H 0.112212 16 H 0.105097 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034055 3 C 0.034061 5 C -0.034938 8 C -0.034883 11 C 0.000773 14 C 0.000932 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.9882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4246 Y= -0.0010 Z= 0.0220 Tot= 0.4251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5746 YY= -35.6608 ZZ= -36.6561 XY= -0.0008 XZ= 2.4570 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9441 YY= 1.9697 ZZ= 0.9744 XY= -0.0008 XZ= 2.4570 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3434 YYY= -0.0033 ZZZ= 0.2242 XYY= 1.0804 XXY= -0.0059 XXZ= -1.5802 XZZ= 1.0381 YZZ= 0.0022 YYZ= -1.1945 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.1576 YYYY= -306.2083 ZZZZ= -102.4739 XXXY= -0.0072 XXXZ= 15.2852 YYYX= -0.0058 YYYZ= -0.0257 ZZZX= 2.6266 ZZZY= 0.0103 XXYY= -117.7897 XXZZ= -79.7180 YYZZ= -70.5102 XXYZ= -0.0039 YYXZ= 3.9803 ZZXY= 0.0045 N-N= 2.275774428200D+02 E-N=-9.975810489668D+02 KE= 2.325251836348D+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 -0.007997754 -0.005893125 -0.001600085 2 1 -0.004915836 0.004523306 -0.007148448 3 6 -0.008006170 0.005890034 -0.001584312 4 1 -0.004916086 -0.004539205 -0.007137988 5 6 0.010218401 0.003883293 -0.000480522 6 1 -0.000181764 0.008821289 0.000126431 7 1 0.001722049 -0.002560493 0.008633475 8 6 0.010229653 -0.003869289 -0.000510539 9 1 0.001729230 0.002565873 0.008622170 10 1 -0.000190194 -0.008816316 0.000119649 11 6 -0.004302684 0.008349729 0.003031179 12 1 0.005155211 0.004269028 0.005448954 13 1 0.000303995 0.004650933 -0.007998785 14 6 -0.004295944 -0.008351707 0.003058825 15 1 0.000282663 -0.004645385 -0.008005093 16 1 0.005165229 -0.004277965 0.005425091 ------------------------------------------------------------------- Cartesian Forces: Max 0.010229653 RMS 0.005538794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018105034 RMS 0.003016460 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011295 RMS(Int)= 0.00033049 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293768 0.696550 -0.290869 2 1 0 -1.829310 1.205436 -1.071093 3 6 0 -1.293566 -0.697526 -0.290251 4 1 0 -1.828890 -1.207358 -1.070001 5 6 0 -0.427933 1.412291 0.493396 6 1 0 -0.356977 2.478291 0.378845 7 1 0 -0.123581 1.044871 1.452029 8 6 0 -0.427471 -1.412052 0.494628 9 1 0 -0.122771 -1.043138 1.452595 10 1 0 -0.355720 -2.477957 0.381511 11 6 0 1.529943 0.688003 -0.229333 12 1 0 2.037515 1.219527 0.553545 13 1 0 1.423585 1.224549 -1.149888 14 6 0 1.529204 -0.687553 -0.231461 15 1 0 1.421107 -1.220978 -1.153552 16 1 0 2.037022 -1.222224 0.548930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074485 0.000000 3 C 1.394076 2.125559 0.000000 4 H 2.125622 2.412794 1.074482 0.000000 5 C 1.370047 2.110514 2.411380 3.357001 0.000000 6 H 2.121485 2.426983 3.377974 4.224890 1.074483 7 H 2.127994 3.049825 2.727701 3.786985 1.070796 8 C 2.411157 3.356766 1.369928 2.110436 2.824343 9 H 2.727162 3.786470 2.127844 3.049804 2.653736 10 H 3.377799 4.224797 2.121498 2.427250 3.892527 11 C 2.824395 3.501553 3.145728 3.947262 2.209119 12 H 3.476204 4.194279 3.934868 4.845076 2.473704 13 H 2.898397 3.253905 3.437479 4.061914 2.482690 14 C 3.144590 3.945631 2.823400 3.500021 2.960599 15 H 3.433902 4.057030 2.896333 3.251100 3.614622 16 H 3.934606 4.844226 3.474529 4.191234 3.608290 6 7 8 9 10 6 H 0.000000 7 H 1.805793 0.000000 8 C 3.892704 2.654324 0.000000 9 H 3.688937 2.088009 1.070813 0.000000 10 H 4.956249 3.689203 1.074290 1.805600 0.000000 11 C 2.671232 2.385052 2.960712 2.925268 3.735259 12 H 2.710830 2.346937 3.606221 3.254962 4.407784 13 H 2.660695 3.032487 3.616974 3.782398 4.384023 14 C 3.735334 2.926966 2.209226 2.385688 2.670996 15 H 4.381143 3.782748 2.483998 3.034335 2.663368 16 H 4.410666 3.259373 2.472389 2.348060 2.707417 11 12 13 14 15 11 C 0.000000 12 H 1.073799 0.000000 13 H 1.070801 1.810696 0.000000 14 C 1.375558 2.124046 2.123863 0.000000 15 H 2.123731 3.041415 2.445531 1.070737 0.000000 16 H 2.124098 2.441756 3.041215 1.073668 1.810469 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 -1.293054 0.697908 -0.290860 2 1 0 -1.828066 1.207350 -1.071084 3 6 0 -1.294299 -0.696167 -0.290241 4 1 0 -1.830153 -1.205443 -1.069992 5 6 0 -0.426475 1.412750 0.493405 6 1 0 -0.354412 2.478676 0.378854 7 1 0 -0.122505 1.045014 1.452038 8 6 0 -0.428947 -1.411592 0.494637 9 1 0 -0.123864 -1.042994 1.452604 10 1 0 -0.358302 -2.477571 0.381520 11 6 0 1.530647 0.686429 -0.229324 12 1 0 2.038771 1.217425 0.553554 13 1 0 1.424847 1.223085 -1.149879 14 6 0 1.528480 -0.689126 -0.231452 15 1 0 1.419829 -1.222438 -1.153542 16 1 0 2.035742 -1.224324 0.548940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469056 3.6250799 2.3553271 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5834669218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557752305 A.U. after 9 cycles Convg = 0.5986D-08 -V/T = 2.0087 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 -0.007983339 -0.005870574 -0.001578180 2 1 -0.004911309 0.004536081 -0.007139979 3 6 -0.008034322 0.005928908 -0.001617937 4 1 -0.004920489 -0.004540189 -0.007134459 5 6 0.010206088 0.003994348 -0.000538324 6 1 -0.000176812 0.008685289 0.000146506 7 1 0.001707745 -0.002552443 0.008631521 8 6 0.010318937 -0.003900192 -0.000485285 9 1 0.001717871 0.002560040 0.008620048 10 1 -0.000187130 -0.008822353 0.000124048 11 6 -0.004322522 0.008432773 0.003054458 12 1 0.005117856 0.004225547 0.005363387 13 1 0.000329966 0.004621763 -0.007935420 14 6 -0.004325013 -0.008392554 0.003066233 15 1 0.000291719 -0.004632402 -0.007992499 16 1 0.005170754 -0.004274044 0.005415882 ------------------------------------------------------------------- Cartesian Forces: Max 0.010318937 RMS 0.005538772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018118392 RMS 0.003013633 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011297 RMS(Int)= 0.00033049 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293907 0.696733 -0.290851 2 1 0 -1.829431 1.205622 -1.071084 3 6 0 -1.293428 -0.697343 -0.290269 4 1 0 -1.828769 -1.207172 -1.070010 5 6 0 -0.428415 1.412520 0.493496 6 1 0 -0.357180 2.478297 0.378915 7 1 0 -0.123870 1.045000 1.452028 8 6 0 -0.426989 -1.411823 0.494527 9 1 0 -0.122482 -1.043009 1.452595 10 1 0 -0.355516 -2.477951 0.381441 11 6 0 1.529982 0.687732 -0.229370 12 1 0 2.037388 1.219295 0.553410 13 1 0 1.423546 1.224319 -1.149807 14 6 0 1.529165 -0.687824 -0.231424 15 1 0 1.421147 -1.221207 -1.153634 16 1 0 2.037149 -1.222456 0.549066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074485 0.000000 3 C 1.394076 2.125617 0.000000 4 H 2.125564 2.412794 1.074482 0.000000 5 C 1.369901 2.110347 2.411235 3.356833 0.000000 6 H 2.121323 2.426875 3.377729 4.224647 1.074283 7 H 2.127887 3.049727 2.727494 3.786771 1.070795 8 C 2.411301 3.356933 1.370074 2.110603 2.824343 9 H 2.727369 3.786684 2.127951 3.049902 2.653881 10 H 3.378043 4.225041 2.121660 2.427357 3.892767 11 C 2.824573 3.501764 3.145438 3.946966 2.209790 12 H 3.476115 4.194217 3.934416 4.844626 2.474087 13 H 2.898396 3.253983 3.437082 4.061535 2.483067 14 C 3.144879 3.945927 2.823222 3.499810 2.961262 15 H 3.434299 4.057410 2.896333 3.251022 3.615305 16 H 3.935058 4.844677 3.474618 4.191296 3.609043 6 7 8 9 10 6 H 0.000000 7 H 1.805643 0.000000 8 C 3.892464 2.654179 0.000000 9 H 3.688830 2.088009 1.070814 0.000000 10 H 4.956249 3.689309 1.074489 1.805751 0.000000 11 C 2.671613 2.385365 2.960050 2.924912 3.734935 12 H 2.710995 2.347111 3.605469 3.254473 4.407402 13 H 2.660909 3.032522 3.616290 3.781993 4.383672 14 C 3.735657 2.927322 2.208556 2.385375 2.670614 15 H 4.381494 3.783152 2.483621 3.034300 2.663154 16 H 4.411047 3.259862 2.472006 2.347887 2.707252 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.070728 1.810462 0.000000 14 C 1.375558 2.123996 2.123882 0.000000 15 H 2.123713 3.041349 2.445530 1.070811 0.000000 16 H 2.124147 2.441755 3.041280 1.073799 1.810703 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 -1.294639 0.695374 -0.290842 2 1 0 -1.830691 1.203707 -1.071075 3 6 0 -1.292712 -0.698701 -0.290260 4 1 0 -1.827524 -1.209085 -1.070001 5 6 0 -0.429890 1.412059 0.493505 6 1 0 -0.359762 2.477910 0.378924 7 1 0 -0.124964 1.044855 1.452037 8 6 0 -0.425533 -1.412281 0.494536 9 1 0 -0.121409 -1.043151 1.452605 10 1 0 -0.352952 -2.478334 0.381450 11 6 0 1.529258 0.689305 -0.229361 12 1 0 2.036112 1.221394 0.553419 13 1 0 1.422265 1.225781 -1.149797 14 6 0 1.529869 -0.686252 -0.231415 15 1 0 1.422405 -1.219747 -1.153624 16 1 0 2.038408 -1.220356 0.549075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469065 3.6250796 2.3553269 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5834708603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557752310 A.U. after 9 cycles Convg = 0.4863D-08 -V/T = 2.0087 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 -0.008025862 -0.005932016 -0.001633672 2 1 -0.004920249 0.004524315 -0.007144930 3 6 -0.007991854 0.005867618 -0.001562507 4 1 -0.004911552 -0.004551959 -0.007129540 5 6 0.010307701 0.003914283 -0.000455199 6 1 -0.000178718 0.008827290 0.000130823 7 1 0.001710657 -0.002554653 0.008631318 8 6 0.010217621 -0.003980455 -0.000567944 9 1 0.001714906 0.002557671 0.008619988 10 1 -0.000185313 -0.008680245 0.000139600 11 6 -0.004331827 0.008390666 0.003038393 12 1 0.005160684 0.004265218 0.005439835 13 1 0.000313110 0.004637873 -0.007986180 14 6 -0.004316066 -0.008434926 0.003081363 15 1 0.000308707 -0.004616309 -0.007941225 16 1 0.005128056 -0.004234371 0.005339878 ------------------------------------------------------------------- Cartesian Forces: Max 0.010307701 RMS 0.005538788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018118588 RMS 0.003013649 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01350 0.00634 0.01841 0.02428 0.02696 Eigenvalues --- 0.03064 0.03786 0.04321 0.04558 0.04774 Eigenvalues --- 0.05032 0.05357 0.05440 0.05584 0.05822 Eigenvalues --- 0.05909 0.06270 0.06818 0.07647 0.08313 Eigenvalues --- 0.09215 0.09684 0.09985 0.11986 0.12856 Eigenvalues --- 0.13278 0.13333 0.16731 0.27538 0.27744 Eigenvalues --- 0.30227 0.30349 0.31099 0.31316 0.32001 Eigenvalues --- 0.32264 0.36669 0.36670 0.37860 0.39331 Eigenvalues --- 0.42674 0.48642 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 R12 1 0.35159 0.35078 0.23333 0.23281 0.21732 R11 R18 R19 R4 R7 1 0.21636 0.21528 0.21449 0.18145 0.18114 RFO step: Lambda0=1.068049856D-03 Lambda=-4.37313202D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01548446 RMS(Int)= 0.00012365 Iteration 2 RMS(Cart)= 0.00006910 RMS(Int)= 0.00007187 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 0.00978 0.00000 0.02677 0.02677 2.05726 R2 2.63454 0.00794 0.00000 0.02843 0.02844 2.66298 R3 2.58880 0.01295 0.00000 0.01930 0.01927 2.60807 R4 5.33784 0.00401 0.00000 0.07965 0.07966 5.41751 R5 2.03048 0.00978 0.00000 0.02680 0.02680 2.05728 R6 2.58885 0.01292 0.00000 0.01920 0.01917 2.60802 R7 5.33563 0.00400 0.00000 0.08046 0.08047 5.41610 R8 2.03011 0.00596 0.00000 0.02125 0.02122 2.05133 R9 2.02349 0.00620 0.00000 0.02261 0.02272 2.04621 R10 4.17594 -0.00250 0.00000 0.09075 0.09095 4.26689 R11 4.67537 0.00045 0.00000 0.07081 0.07077 4.74614 R12 4.69236 0.00075 0.00000 0.06600 0.06594 4.75830 R13 5.04858 0.00270 0.00000 0.08924 0.08930 5.13788 R14 4.50774 0.00097 0.00000 0.04768 0.04747 4.55521 R15 2.02353 0.00620 0.00000 0.02253 0.02265 2.04618 R16 2.03013 0.00595 0.00000 0.02123 0.02119 2.05132 R17 4.17487 -0.00250 0.00000 0.09313 0.09334 4.26822 R18 4.69412 0.00076 0.00000 0.06695 0.06688 4.76100 R19 4.67216 0.00044 0.00000 0.07198 0.07194 4.74410 R20 4.50835 0.00096 0.00000 0.04808 0.04786 4.55621 R21 5.04742 0.00270 0.00000 0.09125 0.09132 5.13874 R22 2.02893 0.00764 0.00000 0.02130 0.02133 2.05026 R23 2.02334 0.00752 0.00000 0.02440 0.02440 2.04773 R24 2.59931 0.01811 0.00000 0.01603 0.01601 2.61532 R25 2.02336 0.00753 0.00000 0.02440 0.02439 2.04775 R26 2.02892 0.00764 0.00000 0.02126 0.02129 2.05022 A1 2.06467 -0.00072 0.00000 -0.00643 -0.00647 2.05820 A2 2.07503 -0.00008 0.00000 -0.00332 -0.00327 2.07176 A3 2.11243 0.00052 0.00000 -0.00417 -0.00421 2.10822 A4 2.12016 0.00071 0.00000 0.00943 0.00942 2.12957 A5 1.56741 0.00096 0.00000 -0.00077 -0.00075 1.56666 A6 2.06468 -0.00071 0.00000 -0.00641 -0.00645 2.05824 A7 2.12001 0.00071 0.00000 0.00947 0.00946 2.12946 A8 1.56758 0.00095 0.00000 -0.00146 -0.00144 1.56613 A9 2.07514 -0.00009 0.00000 -0.00335 -0.00329 2.07184 A10 2.11160 0.00052 0.00000 -0.00383 -0.00387 2.10773 A11 2.09349 0.00106 0.00000 0.01202 0.01190 2.10539 A12 2.10932 -0.00150 0.00000 0.00028 0.00003 2.10935 A13 2.21776 0.00066 0.00000 -0.00856 -0.00857 2.20919 A14 1.62357 -0.00117 0.00000 -0.00255 -0.00258 1.62100 A15 2.00106 0.00026 0.00000 0.00082 0.00060 2.00166 A16 1.58474 -0.00033 0.00000 -0.00554 -0.00550 1.57924 A17 1.52589 -0.00021 0.00000 -0.00302 -0.00304 1.52285 A18 1.23244 -0.00018 0.00000 -0.01878 -0.01872 1.21372 A19 1.93294 0.00214 0.00000 -0.02344 -0.02336 1.90958 A20 0.74772 0.00269 0.00000 -0.00383 -0.00382 0.74390 A21 2.10918 -0.00150 0.00000 0.00044 0.00015 2.10933 A22 2.09373 0.00105 0.00000 0.01248 0.01234 2.10607 A23 1.62110 -0.00117 0.00000 -0.00297 -0.00301 1.61809 A24 2.21776 0.00067 0.00000 -0.00930 -0.00931 2.20846 A25 2.00095 0.00027 0.00000 0.00090 0.00065 2.00160 A26 1.93406 0.00214 0.00000 -0.02446 -0.02437 1.90969 A27 1.23477 -0.00018 0.00000 -0.01956 -0.01949 1.21528 A28 1.52749 -0.00021 0.00000 -0.00308 -0.00311 1.52439 A29 1.58268 -0.00032 0.00000 -0.00561 -0.00557 1.57711 A30 0.74784 0.00269 0.00000 -0.00406 -0.00405 0.74379 A31 0.79065 0.00316 0.00000 -0.00329 -0.00327 0.78739 A32 0.82533 0.00289 0.00000 -0.00435 -0.00435 0.82098 A33 2.07916 0.00195 0.00000 -0.01470 -0.01465 2.06452 A34 1.45085 -0.00044 0.00000 -0.00905 -0.00903 1.44182 A35 1.57333 -0.00095 0.00000 0.00108 0.00106 1.57439 A36 1.90492 0.00103 0.00000 0.00170 0.00166 1.90657 A37 0.72179 0.00204 0.00000 -0.00358 -0.00360 0.71819 A38 1.40606 -0.00103 0.00000 -0.01201 -0.01196 1.39411 A39 1.35885 -0.00075 0.00000 -0.01225 -0.01221 1.34664 A40 2.30519 0.00197 0.00000 -0.00090 -0.00090 2.30429 A41 1.30735 -0.00082 0.00000 -0.00922 -0.00920 1.29815 A42 2.05100 0.00121 0.00000 -0.01576 -0.01573 2.03527 A43 1.72180 0.00000 0.00000 0.00323 0.00325 1.72505 A44 2.01044 -0.00058 0.00000 -0.00490 -0.00509 2.00535 A45 2.09033 0.00025 0.00000 0.01001 0.00995 2.10028 A46 2.09413 0.00010 0.00000 0.00495 0.00488 2.09901 A47 0.82557 0.00288 0.00000 -0.00447 -0.00447 0.82110 A48 0.79101 0.00316 0.00000 -0.00342 -0.00340 0.78760 A49 1.57487 -0.00096 0.00000 0.00114 0.00113 1.57600 A50 1.44991 -0.00044 0.00000 -0.00954 -0.00952 1.44039 A51 2.07857 0.00195 0.00000 -0.01526 -0.01520 2.06337 A52 1.90487 0.00102 0.00000 0.00183 0.00180 1.90667 A53 0.72187 0.00205 0.00000 -0.00382 -0.00384 0.71802 A54 1.71969 0.00000 0.00000 0.00345 0.00348 1.72316 A55 2.05301 0.00121 0.00000 -0.01656 -0.01654 2.03647 A56 1.30798 -0.00082 0.00000 -0.00963 -0.00961 1.29837 A57 2.30545 0.00196 0.00000 -0.00093 -0.00093 2.30452 A58 1.36173 -0.00075 0.00000 -0.01284 -0.01279 1.34893 A59 1.40318 -0.00102 0.00000 -0.01247 -0.01240 1.39078 A60 2.09387 0.00010 0.00000 0.00527 0.00518 2.09905 A61 2.09050 0.00025 0.00000 0.01033 0.01026 2.10076 A62 2.01044 -0.00059 0.00000 -0.00508 -0.00529 2.00515 D1 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D2 2.90841 -0.00048 0.00000 -0.00191 -0.00191 2.90650 D3 2.19311 0.00098 0.00000 -0.00799 -0.00798 2.18513 D4 -2.90867 0.00047 0.00000 0.00212 0.00211 -2.90656 D5 -0.00020 -0.00001 0.00000 0.00020 0.00019 0.00000 D6 -0.71549 0.00145 0.00000 -0.00588 -0.00587 -0.72137 D7 -2.19412 -0.00098 0.00000 0.00798 0.00796 -2.18616 D8 0.71435 -0.00146 0.00000 0.00605 0.00605 0.72040 D9 -0.00094 0.00000 0.00000 -0.00002 -0.00002 -0.00097 D10 0.09141 0.00051 0.00000 -0.00391 -0.00399 0.08743 D11 2.79347 0.00012 0.00000 0.03077 0.03071 2.82419 D12 -1.95221 -0.00085 0.00000 0.00019 0.00028 -1.95193 D13 -1.45794 0.00139 0.00000 0.00055 0.00059 -1.45735 D14 2.99867 -0.00005 0.00000 -0.00643 -0.00650 2.99217 D15 -0.58245 -0.00044 0.00000 0.02825 0.02820 -0.55425 D16 0.95505 -0.00141 0.00000 -0.00232 -0.00224 0.95282 D17 1.44932 0.00083 0.00000 -0.00196 -0.00193 1.44739 D18 1.33631 -0.00019 0.00000 0.00711 0.00709 1.34339 D19 2.35593 -0.00038 0.00000 0.00594 0.00588 2.36181 D20 1.95351 -0.00043 0.00000 0.00307 0.00315 1.95666 D21 -0.05470 0.00024 0.00000 0.01564 0.01558 -0.03912 D22 -2.15266 -0.00001 0.00000 0.01018 0.01018 -2.14248 D23 -2.79229 -0.00018 0.00000 -0.00301 -0.00302 -2.79531 D24 -1.77266 -0.00037 0.00000 -0.00418 -0.00423 -1.77690 D25 -2.17508 -0.00042 0.00000 -0.00704 -0.00696 -2.18205 D26 2.09989 0.00025 0.00000 0.00553 0.00547 2.10536 D27 0.00193 -0.00001 0.00000 0.00007 0.00007 0.00200 D28 0.58208 0.00044 0.00000 -0.02919 -0.02914 0.55294 D29 -2.99909 0.00005 0.00000 0.00727 0.00736 -2.99173 D30 -1.44930 -0.00083 0.00000 0.00248 0.00244 -1.44686 D31 -0.95854 0.00141 0.00000 0.00280 0.00270 -0.95583 D32 -2.79399 -0.00012 0.00000 -0.03151 -0.03146 -2.82545 D33 -0.09197 -0.00051 0.00000 0.00495 0.00503 -0.08694 D34 1.45782 -0.00139 0.00000 0.00016 0.00011 1.45793 D35 1.94858 0.00085 0.00000 0.00049 0.00038 1.94896 D36 1.77214 0.00037 0.00000 0.00454 0.00460 1.77674 D37 2.79157 0.00019 0.00000 0.00315 0.00317 2.79474 D38 0.00193 -0.00001 0.00000 0.00007 0.00007 0.00200 D39 -2.09561 -0.00027 0.00000 -0.00572 -0.00566 -2.10127 D40 2.17997 0.00041 0.00000 0.00736 0.00727 2.18724 D41 -2.35665 0.00038 0.00000 -0.00589 -0.00583 -2.36248 D42 -1.33722 0.00021 0.00000 -0.00729 -0.00726 -1.34448 D43 2.15633 0.00001 0.00000 -0.01037 -0.01037 2.14596 D44 0.05879 -0.00025 0.00000 -0.01616 -0.01609 0.04269 D45 -1.94882 0.00043 0.00000 -0.00307 -0.00316 -1.95198 D46 -0.00095 0.00000 0.00000 -0.00003 -0.00003 -0.00098 D47 -0.37764 -0.00152 0.00000 0.00510 0.00505 -0.37260 D48 -0.81698 -0.00275 0.00000 0.00477 0.00478 -0.81220 D49 -0.33761 -0.00152 0.00000 0.00439 0.00439 -0.33322 D50 1.43255 -0.00108 0.00000 -0.01079 -0.01080 1.42175 D51 -2.16919 -0.00181 0.00000 0.01368 0.01369 -2.15550 D52 0.37383 0.00152 0.00000 -0.00507 -0.00501 0.36882 D53 -0.00286 0.00000 0.00000 0.00007 0.00006 -0.00280 D54 -0.44220 -0.00123 0.00000 -0.00027 -0.00020 -0.44240 D55 0.03717 -0.00001 0.00000 -0.00065 -0.00060 0.03658 D56 1.80733 0.00044 0.00000 -0.01583 -0.01579 1.79155 D57 -1.79441 -0.00030 0.00000 0.00864 0.00871 -1.78570 D58 0.33113 0.00152 0.00000 -0.00436 -0.00435 0.32678 D59 -0.04556 0.00001 0.00000 0.00077 0.00072 -0.04484 D60 -0.48489 -0.00122 0.00000 0.00044 0.00046 -0.48444 D61 -0.00552 0.00000 0.00000 0.00006 0.00006 -0.00546 D62 1.76463 0.00045 0.00000 -0.01512 -0.01513 1.74951 D63 -1.83711 -0.00029 0.00000 0.00935 0.00937 -1.82774 D64 0.81422 0.00275 0.00000 -0.00470 -0.00471 0.80952 D65 0.43753 0.00123 0.00000 0.00043 0.00037 0.43790 D66 -0.00180 0.00000 0.00000 0.00010 0.00010 -0.00170 D67 0.47757 0.00123 0.00000 -0.00028 -0.00029 0.47728 D68 2.24773 0.00167 0.00000 -0.01546 -0.01548 2.23225 D69 -1.35401 0.00094 0.00000 0.00901 0.00901 -1.34500 D70 2.16688 0.00181 0.00000 -0.01325 -0.01326 2.15362 D71 1.79019 0.00029 0.00000 -0.00812 -0.00819 1.78200 D72 1.35085 -0.00094 0.00000 -0.00845 -0.00845 1.34240 D73 1.83022 0.00029 0.00000 -0.00883 -0.00884 1.82138 D74 -2.68281 0.00073 0.00000 -0.02401 -0.02403 -2.70684 D75 -0.00136 0.00000 0.00000 0.00046 0.00046 -0.00090 D76 -1.43463 0.00107 0.00000 0.01020 0.01021 -1.42442 D77 -1.81132 -0.00044 0.00000 0.01533 0.01528 -1.79604 D78 -2.25066 -0.00167 0.00000 0.01500 0.01502 -2.23564 D79 -1.77128 -0.00045 0.00000 0.01461 0.01462 -1.75666 D80 -0.00113 0.00000 0.00000 -0.00057 -0.00057 -0.00169 D81 2.68032 -0.00074 0.00000 0.02391 0.02393 2.70425 Item Value Threshold Converged? Maximum Force 0.018105 0.000450 NO RMS Force 0.003016 0.000300 NO Maximum Displacement 0.065452 0.001800 NO RMS Displacement 0.015472 0.001200 NO Predicted change in Energy=-1.650781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309902 0.704103 -0.288865 2 1 0 -1.849622 1.213557 -1.085310 3 6 0 -1.309840 -0.705088 -0.288196 4 1 0 -1.849559 -1.215382 -1.084119 5 6 0 -0.445769 1.436194 0.499857 6 1 0 -0.367363 2.512517 0.382685 7 1 0 -0.118462 1.060922 1.461375 8 6 0 -0.445594 -1.436210 0.501257 9 1 0 -0.117412 -1.059347 1.461832 10 1 0 -0.366204 -2.512603 0.385448 11 6 0 1.556345 0.692396 -0.232670 12 1 0 2.057314 1.238948 0.559434 13 1 0 1.437360 1.240005 -1.160132 14 6 0 1.555709 -0.691571 -0.234794 15 1 0 1.434652 -1.236265 -1.163713 16 1 0 2.056735 -1.241446 0.554939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088654 0.000000 3 C 1.409190 2.146614 0.000000 4 H 2.146644 2.428940 1.088665 0.000000 5 C 1.380133 2.129114 2.439822 3.392707 0.000000 6 H 2.147026 2.457519 3.419258 4.271493 1.085518 7 H 2.147135 3.083151 2.756659 3.828550 1.082809 8 C 2.439725 3.392603 1.380107 2.129154 2.872403 9 H 2.756216 3.828129 2.147087 3.083269 2.694612 10 H 3.419423 4.271759 2.147407 2.458201 3.951254 11 C 2.866822 3.549538 3.189210 3.995594 2.257940 12 H 3.513377 4.239101 3.979381 4.897822 2.511549 13 H 2.931510 3.287940 3.477178 4.103480 2.517981 14 C 3.187876 3.993641 2.866078 3.548462 3.012143 15 H 3.473178 4.098077 2.929320 3.285242 3.666808 16 H 3.978870 4.896640 3.511749 4.236310 3.665421 6 7 8 9 10 6 H 0.000000 7 H 1.825555 0.000000 8 C 3.951281 2.695275 0.000000 9 H 3.739685 2.120269 1.082790 0.000000 10 H 5.025120 3.740197 1.085512 1.825500 0.000000 11 C 2.718852 2.410515 3.012868 2.956586 3.788177 12 H 2.744499 2.362032 3.663933 3.290275 4.469658 13 H 2.693807 3.053679 3.669858 3.818250 4.441141 14 C 3.787567 2.958221 2.258644 2.411043 2.719303 15 H 4.437563 3.818418 2.519411 3.055108 2.696669 16 H 4.471930 3.294542 2.510471 2.362737 2.741387 11 12 13 14 15 11 C 0.000000 12 H 1.084951 0.000000 13 H 1.083614 1.827910 0.000000 14 C 1.383969 2.146930 2.145051 0.000000 15 H 2.145084 3.079549 2.476274 1.083622 0.000000 16 H 2.147199 2.480398 3.079398 1.084927 1.827779 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 -1.306152 0.706428 -0.293694 2 1 0 -1.842671 1.216924 -1.091634 3 6 0 -1.308555 -0.702760 -0.293207 4 1 0 -1.846857 -1.212012 -1.090755 5 6 0 -0.443030 1.436909 0.497624 6 1 0 -0.362404 2.513108 0.380818 7 1 0 -0.119168 1.060947 1.460038 8 6 0 -0.447881 -1.435490 0.498654 9 1 0 -0.121825 -1.059320 1.460224 10 1 0 -0.370037 -2.512006 0.382937 11 6 0 1.559895 0.689704 -0.229195 12 1 0 2.059521 1.235280 0.564428 13 1 0 1.444556 1.237635 -1.156928 14 6 0 1.556846 -0.694260 -0.231499 15 1 0 1.437530 -1.238627 -1.160835 16 1 0 2.054619 -1.245108 0.559611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3327829 3.5216663 2.2868461 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7895588772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559459960 A.U. after 12 cycles Convg = 0.2428D-08 -V/T = 2.0101 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 -0.002926592 -0.002282032 -0.000474059 2 1 0.000077053 -0.000203903 0.000128211 3 6 -0.002927740 0.002269190 -0.000468019 4 1 0.000075504 0.000201977 0.000139378 5 6 0.002644877 -0.000292370 -0.000326878 6 1 -0.001379291 0.000562569 0.000275555 7 1 -0.000670658 0.000213573 0.000582661 8 6 0.002735287 0.000336328 -0.000372956 9 1 -0.000680078 -0.000214758 0.000601428 10 1 -0.001422659 -0.000561186 0.000252657 11 6 0.000872097 0.001591046 -0.000335961 12 1 0.000849013 -0.000493652 0.000300600 13 1 0.000499338 -0.000617121 -0.000150862 14 6 0.000885756 -0.001650852 -0.000318474 15 1 0.000504036 0.000622703 -0.000153450 16 1 0.000864056 0.000518489 0.000320170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927740 RMS 0.001117092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002107027 RMS 0.000330821 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01252 0.00627 0.01847 0.02454 0.02716 Eigenvalues --- 0.03060 0.03687 0.04324 0.04552 0.04728 Eigenvalues --- 0.04952 0.05206 0.05306 0.05520 0.05756 Eigenvalues --- 0.05836 0.06231 0.06787 0.07652 0.08264 Eigenvalues --- 0.09210 0.09727 0.09983 0.12009 0.12853 Eigenvalues --- 0.13308 0.13357 0.16673 0.27773 0.27964 Eigenvalues --- 0.30377 0.30526 0.31315 0.31561 0.32187 Eigenvalues --- 0.32479 0.36669 0.36712 0.38017 0.39548 Eigenvalues --- 0.42670 0.48717 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 R11 1 0.35221 0.34741 0.25132 0.24794 0.22854 R19 R12 R4 R7 R18 1 0.22450 0.22386 0.22211 0.22076 0.21941 RFO step: Lambda0=7.555948934D-08 Lambda=-1.96307237D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00334940 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00001223 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 -0.00023 0.00000 -0.00052 -0.00052 2.05674 R2 2.66298 -0.00211 0.00000 -0.00516 -0.00516 2.65782 R3 2.60807 0.00118 0.00000 0.00439 0.00440 2.61247 R4 5.41751 0.00132 0.00000 0.01934 0.01933 5.43684 R5 2.05728 -0.00023 0.00000 -0.00054 -0.00054 2.05673 R6 2.60802 0.00117 0.00000 0.00437 0.00438 2.61241 R7 5.41610 0.00131 0.00000 0.01933 0.01932 5.43542 R8 2.05133 0.00020 0.00000 0.00191 0.00192 2.05325 R9 2.04621 0.00004 0.00000 0.00098 0.00099 2.04721 R10 4.26689 -0.00016 0.00000 -0.00271 -0.00271 4.26417 R11 4.74614 0.00030 0.00000 0.00529 0.00530 4.75144 R12 4.75830 0.00017 0.00000 0.00147 0.00147 4.75976 R13 5.13788 0.00051 0.00000 0.00847 0.00848 5.14636 R14 4.55521 0.00033 0.00000 0.00541 0.00540 4.56061 R15 2.04618 0.00005 0.00000 0.00102 0.00103 2.04721 R16 2.05132 0.00020 0.00000 0.00192 0.00193 2.05325 R17 4.26822 -0.00019 0.00000 -0.00313 -0.00314 4.26508 R18 4.76100 0.00017 0.00000 0.00124 0.00123 4.76223 R19 4.74410 0.00030 0.00000 0.00518 0.00519 4.74929 R20 4.55621 0.00033 0.00000 0.00542 0.00542 4.56163 R21 5.13874 0.00050 0.00000 0.00832 0.00832 5.14706 R22 2.05026 0.00021 0.00000 0.00075 0.00075 2.05101 R23 2.04773 -0.00028 0.00000 -0.00016 -0.00016 2.04757 R24 2.61532 0.00059 0.00000 0.00213 0.00213 2.61745 R25 2.04775 -0.00028 0.00000 -0.00016 -0.00016 2.04759 R26 2.05022 0.00022 0.00000 0.00077 0.00077 2.05098 A1 2.05820 -0.00013 0.00000 -0.00027 -0.00027 2.05793 A2 2.07176 0.00018 0.00000 0.00126 0.00126 2.07302 A3 2.10822 0.00009 0.00000 0.00124 0.00123 2.10945 A4 2.12957 -0.00008 0.00000 -0.00229 -0.00231 2.12727 A5 1.56666 0.00024 0.00000 0.00062 0.00062 1.56728 A6 2.05824 -0.00013 0.00000 -0.00025 -0.00025 2.05799 A7 2.12946 -0.00007 0.00000 -0.00227 -0.00229 2.12718 A8 1.56613 0.00026 0.00000 0.00075 0.00075 1.56689 A9 2.07184 0.00018 0.00000 0.00122 0.00121 2.07306 A10 2.10773 0.00009 0.00000 0.00124 0.00123 2.10896 A11 2.10539 -0.00046 0.00000 -0.00477 -0.00485 2.10054 A12 2.10935 0.00004 0.00000 -0.00034 -0.00040 2.10895 A13 2.20919 0.00036 0.00000 0.00878 0.00878 2.21797 A14 1.62100 0.00031 0.00000 0.00866 0.00866 1.62966 A15 2.00166 0.00008 0.00000 -0.00238 -0.00245 1.99921 A16 1.57924 0.00044 0.00000 0.00650 0.00650 1.58574 A17 1.52285 0.00032 0.00000 0.00608 0.00610 1.52895 A18 1.21372 0.00012 0.00000 0.00247 0.00247 1.21619 A19 1.90958 0.00016 0.00000 0.00366 0.00365 1.91324 A20 0.74390 0.00002 0.00000 0.00037 0.00037 0.74427 A21 2.10933 0.00005 0.00000 -0.00027 -0.00034 2.10899 A22 2.10607 -0.00048 0.00000 -0.00503 -0.00511 2.10096 A23 1.61809 0.00032 0.00000 0.00884 0.00885 1.62694 A24 2.20846 0.00037 0.00000 0.00897 0.00897 2.21743 A25 2.00160 0.00009 0.00000 -0.00233 -0.00241 1.99919 A26 1.90969 0.00017 0.00000 0.00387 0.00386 1.91355 A27 1.21528 0.00012 0.00000 0.00254 0.00254 1.21782 A28 1.52439 0.00033 0.00000 0.00612 0.00614 1.53053 A29 1.57711 0.00046 0.00000 0.00675 0.00675 1.58386 A30 0.74379 0.00002 0.00000 0.00044 0.00043 0.74422 A31 0.78739 -0.00001 0.00000 -0.00230 -0.00231 0.78508 A32 0.82098 0.00007 0.00000 -0.00175 -0.00176 0.81923 A33 2.06452 0.00025 0.00000 0.00178 0.00177 2.06629 A34 1.44182 0.00014 0.00000 0.00250 0.00251 1.44432 A35 1.57439 -0.00024 0.00000 -0.00062 -0.00062 1.57377 A36 1.90657 -0.00020 0.00000 -0.00129 -0.00130 1.90528 A37 0.71819 0.00000 0.00000 -0.00122 -0.00124 0.71695 A38 1.39411 0.00033 0.00000 0.00493 0.00494 1.39904 A39 1.34664 0.00022 0.00000 0.00294 0.00295 1.34959 A40 2.30429 -0.00024 0.00000 -0.00222 -0.00223 2.30205 A41 1.29815 0.00009 0.00000 0.00244 0.00244 1.30059 A42 2.03527 0.00023 0.00000 0.00195 0.00194 2.03721 A43 1.72505 -0.00013 0.00000 0.00003 0.00003 1.72508 A44 2.00535 0.00028 0.00000 0.00327 0.00326 2.00860 A45 2.10028 -0.00017 0.00000 -0.00222 -0.00222 2.09806 A46 2.09901 -0.00018 0.00000 -0.00273 -0.00273 2.09628 A47 0.82110 0.00007 0.00000 -0.00173 -0.00174 0.81936 A48 0.78760 -0.00002 0.00000 -0.00235 -0.00236 0.78524 A49 1.57600 -0.00026 0.00000 -0.00075 -0.00075 1.57525 A50 1.44039 0.00015 0.00000 0.00261 0.00262 1.44301 A51 2.06337 0.00026 0.00000 0.00190 0.00189 2.06525 A52 1.90667 -0.00021 0.00000 -0.00140 -0.00141 1.90526 A53 0.71802 0.00000 0.00000 -0.00119 -0.00120 0.71682 A54 1.72316 -0.00014 0.00000 0.00000 0.00000 1.72316 A55 2.03647 0.00024 0.00000 0.00203 0.00203 2.03850 A56 1.29837 0.00009 0.00000 0.00245 0.00246 1.30083 A57 2.30452 -0.00026 0.00000 -0.00233 -0.00235 2.30218 A58 1.34893 0.00022 0.00000 0.00294 0.00295 1.35189 A59 1.39078 0.00035 0.00000 0.00519 0.00519 1.39597 A60 2.09905 -0.00017 0.00000 -0.00276 -0.00277 2.09628 A61 2.10076 -0.00018 0.00000 -0.00234 -0.00233 2.09843 A62 2.00515 0.00029 0.00000 0.00339 0.00338 2.00853 D1 -0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00014 D2 2.90650 -0.00009 0.00000 -0.00629 -0.00629 2.90021 D3 2.18513 0.00022 0.00000 0.00179 0.00178 2.18691 D4 -2.90656 0.00008 0.00000 0.00611 0.00611 -2.90045 D5 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00011 D6 -0.72137 0.00030 0.00000 0.00798 0.00796 -0.71341 D7 -2.18616 -0.00022 0.00000 -0.00186 -0.00184 -2.18800 D8 0.72040 -0.00031 0.00000 -0.00807 -0.00805 0.71235 D9 -0.00097 0.00000 0.00000 0.00001 0.00001 -0.00095 D10 0.08743 0.00059 0.00000 0.01356 0.01352 0.10095 D11 2.82419 -0.00037 0.00000 -0.00868 -0.00867 2.81552 D12 -1.95193 0.00002 0.00000 -0.00071 -0.00072 -1.95265 D13 -1.45735 0.00005 0.00000 0.00153 0.00155 -1.45580 D14 2.99217 0.00046 0.00000 0.00712 0.00708 2.99925 D15 -0.55425 -0.00049 0.00000 -0.01512 -0.01511 -0.56937 D16 0.95282 -0.00010 0.00000 -0.00715 -0.00716 0.94565 D17 1.44739 -0.00008 0.00000 -0.00491 -0.00489 1.44251 D18 1.34339 -0.00004 0.00000 -0.00189 -0.00189 1.34151 D19 2.36181 -0.00009 0.00000 -0.00157 -0.00157 2.36024 D20 1.95666 0.00022 0.00000 0.00180 0.00180 1.95846 D21 -0.03912 -0.00020 0.00000 -0.00344 -0.00344 -0.04255 D22 -2.14248 -0.00005 0.00000 -0.00059 -0.00059 -2.14307 D23 -2.79531 0.00001 0.00000 -0.00131 -0.00131 -2.79662 D24 -1.77690 -0.00003 0.00000 -0.00099 -0.00100 -1.77789 D25 -2.18205 0.00027 0.00000 0.00238 0.00238 -2.17967 D26 2.10536 -0.00015 0.00000 -0.00286 -0.00286 2.10250 D27 0.00200 0.00000 0.00000 -0.00002 -0.00002 0.00198 D28 0.55294 0.00051 0.00000 0.01545 0.01545 0.56839 D29 -2.99173 -0.00048 0.00000 -0.00732 -0.00729 -2.99902 D30 -1.44686 0.00007 0.00000 0.00487 0.00485 -1.44202 D31 -0.95583 0.00010 0.00000 0.00723 0.00724 -0.94859 D32 -2.82545 0.00038 0.00000 0.00900 0.00900 -2.81645 D33 -0.08694 -0.00060 0.00000 -0.01378 -0.01374 -0.10068 D34 1.45793 -0.00005 0.00000 -0.00158 -0.00161 1.45632 D35 1.94896 -0.00002 0.00000 0.00078 0.00079 1.94975 D36 1.77674 0.00003 0.00000 0.00102 0.00102 1.77776 D37 2.79474 0.00000 0.00000 0.00140 0.00140 2.79614 D38 0.00200 0.00000 0.00000 -0.00002 -0.00002 0.00198 D39 -2.10127 0.00015 0.00000 0.00285 0.00286 -2.09842 D40 2.18724 -0.00029 0.00000 -0.00259 -0.00258 2.18466 D41 -2.36248 0.00009 0.00000 0.00171 0.00171 -2.36077 D42 -1.34448 0.00005 0.00000 0.00210 0.00209 -1.34239 D43 2.14596 0.00006 0.00000 0.00068 0.00068 2.14664 D44 0.04269 0.00021 0.00000 0.00355 0.00355 0.04624 D45 -1.95198 -0.00023 0.00000 -0.00189 -0.00189 -1.95387 D46 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D47 -0.37260 -0.00005 0.00000 0.00229 0.00230 -0.37029 D48 -0.81220 -0.00004 0.00000 0.00193 0.00194 -0.81026 D49 -0.33322 0.00008 0.00000 0.00289 0.00289 -0.33033 D50 1.42175 0.00004 0.00000 0.00283 0.00283 1.42458 D51 -2.15550 -0.00007 0.00000 -0.00086 -0.00085 -2.15635 D52 0.36882 0.00005 0.00000 -0.00222 -0.00223 0.36658 D53 -0.00280 0.00000 0.00000 0.00006 0.00006 -0.00274 D54 -0.44240 0.00000 0.00000 -0.00030 -0.00030 -0.44270 D55 0.03658 0.00012 0.00000 0.00065 0.00064 0.03722 D56 1.79155 0.00009 0.00000 0.00059 0.00058 1.79213 D57 -1.78570 -0.00002 0.00000 -0.00309 -0.00310 -1.78880 D58 0.32678 -0.00007 0.00000 -0.00268 -0.00267 0.32410 D59 -0.04484 -0.00011 0.00000 -0.00040 -0.00038 -0.04522 D60 -0.48444 -0.00011 0.00000 -0.00076 -0.00074 -0.48518 D61 -0.00546 0.00001 0.00000 0.00020 0.00020 -0.00526 D62 1.74951 -0.00003 0.00000 0.00014 0.00014 1.74965 D63 -1.82774 -0.00014 0.00000 -0.00355 -0.00354 -1.83128 D64 0.80952 0.00004 0.00000 -0.00191 -0.00192 0.80760 D65 0.43790 0.00000 0.00000 0.00037 0.00037 0.43827 D66 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00169 D67 0.47728 0.00012 0.00000 0.00097 0.00095 0.47823 D68 2.23225 0.00008 0.00000 0.00090 0.00090 2.23314 D69 -1.34500 -0.00003 0.00000 -0.00278 -0.00279 -1.34778 D70 2.15362 0.00007 0.00000 0.00088 0.00087 2.15449 D71 1.78200 0.00002 0.00000 0.00316 0.00316 1.78516 D72 1.34240 0.00002 0.00000 0.00280 0.00280 1.34520 D73 1.82138 0.00015 0.00000 0.00376 0.00375 1.82512 D74 -2.70684 0.00011 0.00000 0.00369 0.00369 -2.70315 D75 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D76 -1.42442 -0.00004 0.00000 -0.00275 -0.00275 -1.42718 D77 -1.79604 -0.00008 0.00000 -0.00047 -0.00046 -1.79650 D78 -2.23564 -0.00008 0.00000 -0.00083 -0.00082 -2.23646 D79 -1.75666 0.00004 0.00000 0.00013 0.00012 -1.75654 D80 -0.00169 0.00000 0.00000 0.00007 0.00007 -0.00163 D81 2.70425 -0.00011 0.00000 -0.00362 -0.00362 2.70063 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.014127 0.001800 NO RMS Displacement 0.003352 0.001200 NO Predicted change in Energy=-9.817241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316009 0.702764 -0.287918 2 1 0 -1.857098 1.211802 -1.083323 3 6 0 -1.315897 -0.703695 -0.287242 4 1 0 -1.856999 -1.213639 -1.082057 5 6 0 -0.442928 1.433420 0.496347 6 1 0 -0.371984 2.511464 0.380838 7 1 0 -0.119586 1.061936 1.461264 8 6 0 -0.442589 -1.433330 0.497658 9 1 0 -0.118500 -1.060409 1.461772 10 1 0 -0.370941 -2.511462 0.383421 11 6 0 1.560474 0.692903 -0.231539 12 1 0 2.062943 1.237608 0.561429 13 1 0 1.443854 1.237889 -1.160747 14 6 0 1.559884 -0.692192 -0.233634 15 1 0 1.441286 -1.234273 -1.164299 16 1 0 2.062480 -1.240054 0.557057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088378 0.000000 3 C 1.406460 2.143776 0.000000 4 H 2.143812 2.425442 1.088377 0.000000 5 C 1.382461 2.131748 2.437898 3.390852 0.000000 6 H 2.147048 2.457326 3.416805 4.268691 1.086534 7 H 2.149434 3.084854 2.757877 3.829533 1.083335 8 C 2.437804 3.390731 1.382426 2.131741 2.866750 9 H 2.757575 3.829252 2.149431 3.084951 2.693785 10 H 3.416885 4.268805 2.147266 2.457710 3.947155 11 C 2.877053 3.560139 3.197984 4.004673 2.256503 12 H 3.524877 4.251187 3.988164 4.906689 2.514352 13 H 2.943643 3.301963 3.485540 4.112398 2.518758 14 C 3.196812 4.002865 2.876303 3.559047 3.010374 15 H 3.481786 4.107211 2.941564 3.299375 3.663959 16 H 3.987820 4.905663 3.523343 4.248494 3.664453 6 7 8 9 10 6 H 0.000000 7 H 1.825420 0.000000 8 C 3.947155 2.694293 0.000000 9 H 3.740447 2.122345 1.083337 0.000000 10 H 5.022927 3.740869 1.086533 1.825411 0.000000 11 C 2.723337 2.413373 3.010790 2.959790 3.791635 12 H 2.753941 2.367276 3.662740 3.293962 4.473366 13 H 2.701064 3.057817 3.666659 3.821090 4.442473 14 C 3.791187 2.961463 2.256983 2.413909 2.723708 15 H 4.439138 3.821319 2.520062 3.059315 2.703852 16 H 4.475662 3.298205 2.513216 2.368006 2.751030 11 12 13 14 15 11 C 0.000000 12 H 1.085346 0.000000 13 H 1.083530 1.830071 0.000000 14 C 1.385097 2.146933 2.144345 0.000000 15 H 2.144354 3.078115 2.472166 1.083538 0.000000 16 H 2.147141 2.477665 3.077945 1.085333 1.830022 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 -1.313042 0.704563 -0.291210 2 1 0 -1.851899 1.214409 -1.087612 3 6 0 -1.314828 -0.701895 -0.290677 4 1 0 -1.855073 -1.211031 -1.086592 5 6 0 -0.440501 1.433963 0.494822 6 1 0 -0.367879 2.511922 0.379560 7 1 0 -0.119534 1.061948 1.460327 8 6 0 -0.444030 -1.432784 0.495843 9 1 0 -0.121310 -1.060396 1.460621 10 1 0 -0.373613 -2.511001 0.381635 11 6 0 1.563310 0.690817 -0.229250 12 1 0 2.064972 1.234766 0.564748 13 1 0 1.449229 1.236052 -1.158627 14 6 0 1.560856 -0.694276 -0.231487 15 1 0 1.443335 -1.236104 -1.162435 16 1 0 2.061177 -1.242892 0.560123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3463735 3.5054190 2.2814659 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6643791871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -234.559614916 A.U. after 10 cycles Convg = 0.5122D-08 -V/T = 2.0102 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 -0.001230359 -0.000882509 -0.000038799 2 1 -0.000087859 0.000116155 0.000193416 3 6 -0.001235748 0.000891339 -0.000032865 4 1 -0.000090582 -0.000116785 0.000195832 5 6 0.001898854 0.000428816 -0.000503547 6 1 -0.000979816 -0.000062633 0.000238036 7 1 -0.000663052 0.000102861 0.000158057 8 6 0.001972087 -0.000411559 -0.000529840 9 1 -0.000670464 -0.000107419 0.000159964 10 1 -0.001006052 0.000065078 0.000224516 11 6 -0.000218388 0.001693437 0.000063621 12 1 0.000636664 -0.000394312 -0.000049040 13 1 0.000616630 -0.000335755 -0.000069272 14 6 -0.000212706 -0.001736118 0.000100157 15 1 0.000623634 0.000335636 -0.000068506 16 1 0.000647156 0.000413768 -0.000041731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972087 RMS 0.000711732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001083081 RMS 0.000190941 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01194 0.00620 0.01694 0.01840 0.02538 Eigenvalues --- 0.02710 0.03058 0.04249 0.04418 0.04560 Eigenvalues --- 0.04737 0.05060 0.05324 0.05537 0.05763 Eigenvalues --- 0.05850 0.06212 0.06780 0.07649 0.08280 Eigenvalues --- 0.09206 0.09687 0.10003 0.11754 0.12856 Eigenvalues --- 0.13320 0.13331 0.16708 0.27749 0.27964 Eigenvalues --- 0.30396 0.30513 0.31302 0.31524 0.32150 Eigenvalues --- 0.32450 0.36669 0.36714 0.38018 0.39518 Eigenvalues --- 0.42157 0.48653 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 R12 1 0.35011 0.34631 0.21874 0.21572 0.21423 R18 R11 R19 D28 D15 1 0.21048 0.20585 0.20213 -0.17760 0.17744 RFO step: Lambda0=3.469737504D-05 Lambda=-1.94420669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00666011 RMS(Int)= 0.00003336 Iteration 2 RMS(Cart)= 0.00002576 RMS(Int)= 0.00002140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 -0.00004 0.00000 -0.00028 -0.00028 2.05645 R2 2.65782 -0.00042 0.00000 -0.00102 -0.00104 2.65678 R3 2.61247 0.00051 0.00000 0.00133 0.00130 2.61377 R4 5.43684 0.00054 0.00000 0.04039 0.04038 5.47722 R5 2.05673 -0.00004 0.00000 -0.00030 -0.00030 2.05644 R6 2.61241 0.00052 0.00000 0.00144 0.00142 2.61382 R7 5.43542 0.00054 0.00000 0.03982 0.03980 5.47523 R8 2.05325 -0.00024 0.00000 -0.00007 -0.00008 2.05317 R9 2.04721 -0.00011 0.00000 -0.00004 -0.00005 2.04715 R10 4.26417 -0.00014 0.00000 0.02461 0.02461 4.28879 R11 4.75144 0.00014 0.00000 0.02708 0.02710 4.77854 R12 4.75976 0.00010 0.00000 0.02275 0.02276 4.78252 R13 5.14636 0.00026 0.00000 0.03643 0.03645 5.18281 R14 4.56061 0.00017 0.00000 0.02180 0.02180 4.58242 R15 2.04721 -0.00011 0.00000 -0.00003 -0.00003 2.04718 R16 2.05325 -0.00024 0.00000 -0.00006 -0.00007 2.05318 R17 4.26508 -0.00016 0.00000 0.02200 0.02200 4.28708 R18 4.76223 0.00009 0.00000 0.02097 0.02098 4.78321 R19 4.74929 0.00014 0.00000 0.02566 0.02567 4.77496 R20 4.56163 0.00017 0.00000 0.02062 0.02062 4.58225 R21 5.14706 0.00026 0.00000 0.03463 0.03464 5.18170 R22 2.05101 0.00002 0.00000 0.00039 0.00038 2.05138 R23 2.04757 -0.00017 0.00000 -0.00048 -0.00049 2.04709 R24 2.61745 0.00108 0.00000 0.00135 0.00138 2.61883 R25 2.04759 -0.00017 0.00000 -0.00048 -0.00048 2.04711 R26 2.05098 0.00002 0.00000 0.00037 0.00036 2.05134 A1 2.05793 -0.00003 0.00000 0.00087 0.00087 2.05880 A2 2.07302 -0.00002 0.00000 -0.00263 -0.00262 2.07039 A3 2.10945 0.00006 0.00000 0.00218 0.00218 2.11163 A4 2.12727 0.00004 0.00000 0.00103 0.00102 2.12829 A5 1.56728 0.00013 0.00000 -0.00010 -0.00010 1.56718 A6 2.05799 -0.00004 0.00000 0.00088 0.00087 2.05886 A7 2.12718 0.00005 0.00000 0.00106 0.00105 2.12822 A8 1.56689 0.00014 0.00000 0.00059 0.00059 1.56748 A9 2.07306 -0.00002 0.00000 -0.00269 -0.00268 2.07038 A10 2.10896 0.00005 0.00000 0.00208 0.00208 2.11104 A11 2.10054 -0.00023 0.00000 -0.00369 -0.00379 2.09675 A12 2.10895 -0.00018 0.00000 -0.00296 -0.00299 2.10596 A13 2.21797 0.00014 0.00000 0.00572 0.00572 2.22369 A14 1.62966 0.00021 0.00000 0.01076 0.01076 1.64042 A15 1.99921 0.00015 0.00000 -0.00054 -0.00058 1.99863 A16 1.58574 0.00039 0.00000 0.01052 0.01052 1.59627 A17 1.52895 0.00028 0.00000 0.00897 0.00899 1.53795 A18 1.21619 0.00015 0.00000 -0.00025 -0.00025 1.21594 A19 1.91324 0.00013 0.00000 -0.00260 -0.00259 1.91065 A20 0.74427 -0.00003 0.00000 -0.00341 -0.00340 0.74087 A21 2.10899 -0.00018 0.00000 -0.00296 -0.00300 2.10599 A22 2.10096 -0.00024 0.00000 -0.00429 -0.00441 2.09655 A23 1.62694 0.00022 0.00000 0.01154 0.01154 1.63848 A24 2.21743 0.00015 0.00000 0.00666 0.00666 2.22409 A25 1.99919 0.00015 0.00000 -0.00062 -0.00067 1.99852 A26 1.91355 0.00014 0.00000 -0.00186 -0.00185 1.91170 A27 1.21782 0.00016 0.00000 0.00002 0.00002 1.21784 A28 1.53053 0.00029 0.00000 0.00905 0.00908 1.53961 A29 1.58386 0.00040 0.00000 0.01102 0.01103 1.59489 A30 0.74422 -0.00003 0.00000 -0.00310 -0.00309 0.74113 A31 0.78508 -0.00007 0.00000 -0.00669 -0.00667 0.77840 A32 0.81923 -0.00004 0.00000 -0.00669 -0.00667 0.81256 A33 2.06629 0.00015 0.00000 -0.00260 -0.00259 2.06369 A34 1.44432 0.00018 0.00000 0.00368 0.00367 1.44799 A35 1.57377 -0.00013 0.00000 -0.00011 -0.00012 1.57365 A36 1.90528 -0.00008 0.00000 -0.00135 -0.00136 1.90392 A37 0.71695 -0.00006 0.00000 -0.00515 -0.00514 0.71181 A38 1.39904 0.00026 0.00000 0.00547 0.00545 1.40449 A39 1.34959 0.00016 0.00000 0.00225 0.00225 1.35184 A40 2.30205 -0.00018 0.00000 -0.00528 -0.00527 2.29678 A41 1.30059 0.00013 0.00000 0.00214 0.00215 1.30275 A42 2.03721 0.00013 0.00000 -0.00210 -0.00210 2.03512 A43 1.72508 -0.00007 0.00000 0.00113 0.00112 1.72620 A44 2.00860 0.00008 0.00000 0.00280 0.00279 2.01140 A45 2.09806 -0.00011 0.00000 -0.00181 -0.00181 2.09626 A46 2.09628 -0.00005 0.00000 -0.00138 -0.00138 2.09490 A47 0.81936 -0.00004 0.00000 -0.00653 -0.00652 0.81284 A48 0.78524 -0.00007 0.00000 -0.00664 -0.00663 0.77862 A49 1.57525 -0.00014 0.00000 -0.00038 -0.00038 1.57487 A50 1.44301 0.00019 0.00000 0.00408 0.00407 1.44707 A51 2.06525 0.00016 0.00000 -0.00212 -0.00211 2.06314 A52 1.90526 -0.00009 0.00000 -0.00152 -0.00153 1.90373 A53 0.71682 -0.00006 0.00000 -0.00491 -0.00491 0.71191 A54 1.72316 -0.00007 0.00000 0.00108 0.00106 1.72422 A55 2.03850 0.00013 0.00000 -0.00167 -0.00166 2.03684 A56 1.30083 0.00014 0.00000 0.00230 0.00231 1.30314 A57 2.30218 -0.00020 0.00000 -0.00534 -0.00534 2.29683 A58 1.35189 0.00017 0.00000 0.00234 0.00235 1.35424 A59 1.39597 0.00027 0.00000 0.00612 0.00610 1.40207 A60 2.09628 -0.00005 0.00000 -0.00152 -0.00152 2.09476 A61 2.09843 -0.00012 0.00000 -0.00212 -0.00212 2.09631 A62 2.00853 0.00009 0.00000 0.00300 0.00299 2.01152 D1 -0.00014 0.00000 0.00000 -0.00026 -0.00025 -0.00039 D2 2.90021 -0.00004 0.00000 -0.00421 -0.00424 2.89597 D3 2.18691 0.00014 0.00000 0.00293 0.00293 2.18984 D4 -2.90045 0.00004 0.00000 0.00356 0.00358 -2.89687 D5 -0.00011 0.00000 0.00000 -0.00040 -0.00040 -0.00051 D6 -0.71341 0.00018 0.00000 0.00674 0.00677 -0.70664 D7 -2.18800 -0.00014 0.00000 -0.00311 -0.00311 -2.19111 D8 0.71235 -0.00018 0.00000 -0.00707 -0.00710 0.70525 D9 -0.00095 0.00000 0.00000 0.00008 0.00008 -0.00088 D10 0.10095 0.00039 0.00000 0.01170 0.01167 0.11262 D11 2.81552 -0.00029 0.00000 -0.00802 -0.00800 2.80752 D12 -1.95265 -0.00014 0.00000 -0.00733 -0.00735 -1.96000 D13 -1.45580 -0.00005 0.00000 -0.00480 -0.00479 -1.46059 D14 2.99925 0.00035 0.00000 0.00833 0.00828 3.00753 D15 -0.56937 -0.00034 0.00000 -0.01139 -0.01139 -0.58076 D16 0.94565 -0.00018 0.00000 -0.01070 -0.01075 0.93491 D17 1.44251 -0.00009 0.00000 -0.00818 -0.00819 1.43432 D18 1.34151 -0.00007 0.00000 -0.00449 -0.00450 1.33701 D19 2.36024 -0.00011 0.00000 -0.00496 -0.00496 2.35528 D20 1.95846 0.00009 0.00000 0.00126 0.00125 1.95972 D21 -0.04255 -0.00012 0.00000 -0.00362 -0.00361 -0.04616 D22 -2.14307 -0.00007 0.00000 -0.00198 -0.00198 -2.14505 D23 -2.79662 0.00000 0.00000 -0.00266 -0.00267 -2.79929 D24 -1.77789 -0.00004 0.00000 -0.00313 -0.00313 -1.78102 D25 -2.17967 0.00016 0.00000 0.00310 0.00308 -2.17659 D26 2.10250 -0.00005 0.00000 -0.00179 -0.00178 2.10072 D27 0.00198 0.00000 0.00000 -0.00014 -0.00014 0.00184 D28 0.56839 0.00034 0.00000 0.01240 0.01240 0.58079 D29 -2.99902 -0.00036 0.00000 -0.00930 -0.00924 -3.00826 D30 -1.44202 0.00009 0.00000 0.00775 0.00776 -1.43426 D31 -0.94859 0.00018 0.00000 0.01080 0.01085 -0.93774 D32 -2.81645 0.00030 0.00000 0.00889 0.00886 -2.80759 D33 -0.10068 -0.00040 0.00000 -0.01281 -0.01277 -0.11345 D34 1.45632 0.00005 0.00000 0.00424 0.00423 1.46055 D35 1.94975 0.00014 0.00000 0.00729 0.00732 1.95707 D36 1.77776 0.00004 0.00000 0.00295 0.00295 1.78071 D37 2.79614 0.00000 0.00000 0.00272 0.00273 2.79887 D38 0.00198 0.00000 0.00000 -0.00014 -0.00014 0.00184 D39 -2.09842 0.00005 0.00000 0.00162 0.00162 -2.09680 D40 2.18466 -0.00017 0.00000 -0.00375 -0.00374 2.18092 D41 -2.36077 0.00012 0.00000 0.00524 0.00524 -2.35553 D42 -1.34239 0.00008 0.00000 0.00501 0.00501 -1.33737 D43 2.14664 0.00008 0.00000 0.00214 0.00214 2.14878 D44 0.04624 0.00012 0.00000 0.00391 0.00390 0.05015 D45 -1.95387 -0.00010 0.00000 -0.00147 -0.00145 -1.95533 D46 -0.00097 0.00000 0.00000 0.00008 0.00008 -0.00089 D47 -0.37029 0.00001 0.00000 0.00556 0.00555 -0.36474 D48 -0.81026 0.00006 0.00000 0.00698 0.00696 -0.80329 D49 -0.33033 0.00009 0.00000 0.00669 0.00664 -0.32369 D50 1.42458 0.00014 0.00000 0.00471 0.00469 1.42926 D51 -2.15635 -0.00005 0.00000 0.00376 0.00375 -2.15260 D52 0.36658 -0.00001 0.00000 -0.00530 -0.00529 0.36130 D53 -0.00274 0.00000 0.00000 0.00018 0.00018 -0.00256 D54 -0.44270 0.00005 0.00000 0.00160 0.00160 -0.44110 D55 0.03722 0.00007 0.00000 0.00131 0.00128 0.03849 D56 1.79213 0.00013 0.00000 -0.00068 -0.00068 1.79145 D57 -1.78880 -0.00007 0.00000 -0.00162 -0.00162 -1.79042 D58 0.32410 -0.00008 0.00000 -0.00615 -0.00611 0.31800 D59 -0.04522 -0.00006 0.00000 -0.00066 -0.00063 -0.04585 D60 -0.48518 -0.00002 0.00000 0.00075 0.00078 -0.48440 D61 -0.00526 0.00001 0.00000 0.00046 0.00046 -0.00480 D62 1.74965 0.00006 0.00000 -0.00152 -0.00150 1.74815 D63 -1.83128 -0.00013 0.00000 -0.00247 -0.00244 -1.83371 D64 0.80760 -0.00006 0.00000 -0.00695 -0.00693 0.80067 D65 0.43827 -0.00005 0.00000 -0.00146 -0.00146 0.43681 D66 -0.00169 0.00000 0.00000 -0.00005 -0.00004 -0.00173 D67 0.47823 0.00003 0.00000 -0.00034 -0.00037 0.47786 D68 2.23314 0.00008 0.00000 -0.00232 -0.00232 2.23082 D69 -1.34778 -0.00011 0.00000 -0.00327 -0.00326 -1.35105 D70 2.15449 0.00005 0.00000 -0.00388 -0.00387 2.15062 D71 1.78516 0.00007 0.00000 0.00160 0.00161 1.78677 D72 1.34520 0.00011 0.00000 0.00302 0.00302 1.34822 D73 1.82512 0.00014 0.00000 0.00273 0.00270 1.82782 D74 -2.70315 0.00019 0.00000 0.00075 0.00074 -2.70241 D75 -0.00089 0.00000 0.00000 -0.00020 -0.00020 -0.00109 D76 -1.42718 -0.00014 0.00000 -0.00423 -0.00421 -1.43139 D77 -1.79650 -0.00012 0.00000 0.00126 0.00126 -1.79524 D78 -2.23646 -0.00008 0.00000 0.00267 0.00268 -2.23379 D79 -1.75654 -0.00005 0.00000 0.00238 0.00235 -1.75419 D80 -0.00163 0.00000 0.00000 0.00040 0.00040 -0.00123 D81 2.70063 -0.00019 0.00000 -0.00055 -0.00054 2.70009 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.029500 0.001800 NO RMS Displacement 0.006665 0.001200 NO Predicted change in Energy=-8.060973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324727 0.702624 -0.284644 2 1 0 -1.869017 1.212349 -1.077216 3 6 0 -1.324338 -0.703285 -0.284022 4 1 0 -1.868637 -1.214067 -1.075896 5 6 0 -0.445544 1.434980 0.492398 6 1 0 -0.384985 2.513742 0.378089 7 1 0 -0.123998 1.066678 1.459102 8 6 0 -0.444304 -1.434403 0.493270 9 1 0 -0.122485 -1.065050 1.459497 10 1 0 -0.383796 -2.513311 0.380247 11 6 0 1.573201 0.692970 -0.232065 12 1 0 2.074328 1.236145 0.563071 13 1 0 1.459163 1.236440 -1.162181 14 6 0 1.572577 -0.692853 -0.234018 15 1 0 1.456897 -1.233475 -1.165601 16 1 0 2.074054 -1.238754 0.558999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088228 0.000000 3 C 1.405909 2.143709 0.000000 4 H 2.143740 2.426416 1.088221 0.000000 5 C 1.383149 2.130617 2.438705 3.391487 0.000000 6 H 2.145339 2.452323 3.416143 4.267535 1.086491 7 H 2.148240 3.082080 2.758997 3.830375 1.083307 8 C 2.438685 3.391391 1.383176 2.130623 2.869383 9 H 2.759001 3.830383 2.148297 3.082121 2.699962 10 H 3.416090 4.267391 2.145242 2.452171 3.950365 11 C 2.898421 3.582304 3.216824 4.024312 2.269528 12 H 3.543563 4.270957 4.003733 4.923080 2.528692 13 H 2.967335 3.329352 3.504508 4.133604 2.530802 14 C 3.216254 4.023102 2.897365 3.580834 3.021285 15 H 3.501713 4.129355 2.965392 3.326800 3.672723 16 H 4.004047 4.922694 3.542100 4.268290 3.674460 6 7 8 9 10 6 H 0.000000 7 H 1.825020 0.000000 8 C 3.950271 2.700155 0.000000 9 H 3.747813 2.131729 1.083321 0.000000 10 H 5.027053 3.748032 1.086497 1.824972 0.000000 11 C 2.742625 2.424910 3.020291 2.971089 3.805916 12 H 2.777533 2.379964 3.671540 3.305308 4.487116 13 H 2.721179 3.066977 3.673841 3.830361 4.453787 14 C 3.806439 2.973377 2.268623 2.424821 2.742040 15 H 4.451645 3.831318 2.531164 3.068217 2.723192 16 H 4.490081 3.310081 2.526801 2.380305 2.774431 11 12 13 14 15 11 C 0.000000 12 H 1.085545 0.000000 13 H 1.083273 1.831645 0.000000 14 C 1.385825 2.146657 2.143950 0.000000 15 H 2.143877 3.077101 2.469918 1.083282 0.000000 16 H 2.146671 2.474902 3.076872 1.085525 1.831709 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 -1.322971 0.702073 -0.289810 2 1 0 -1.864689 1.211551 -1.084300 3 6 0 -1.322031 -0.703836 -0.289126 4 1 0 -1.863360 -1.214864 -1.082876 5 6 0 -0.446795 1.434805 0.490268 6 1 0 -0.386262 2.513587 0.376126 7 1 0 -0.128484 1.066670 1.458105 8 6 0 -0.444431 -1.434577 0.491265 9 1 0 -0.126135 -1.065057 1.458595 10 1 0 -0.383104 -2.513465 0.378500 11 6 0 1.574759 0.693560 -0.227107 12 1 0 2.072892 1.236964 0.569752 13 1 0 1.463758 1.236947 -1.157639 14 6 0 1.574687 -0.692263 -0.229004 15 1 0 1.462474 -1.232969 -1.160962 16 1 0 2.073604 -1.237935 0.565784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3484081 3.4652359 2.2613045 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1773786455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559709869 A.U. after 11 cycles Convg = 0.7245D-08 -V/T = 2.0102 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 0.000552674 0.000710870 0.000037742 2 1 -0.000280035 0.000015664 0.000050200 3 6 0.000544994 -0.000691393 0.000049385 4 1 -0.000276913 -0.000014372 0.000044574 5 6 -0.000154380 0.000322412 -0.000033829 6 1 -0.000418573 -0.000038617 0.000042523 7 1 0.000062581 -0.000098389 -0.000055775 8 6 -0.000189827 -0.000344004 -0.000031560 9 1 0.000059710 0.000098230 -0.000064018 10 1 -0.000399647 0.000037259 0.000035023 11 6 -0.000174808 -0.000300695 0.000088299 12 1 0.000141204 -0.000215173 -0.000082301 13 1 0.000282069 -0.000020892 -0.000069209 14 6 -0.000203517 0.000318027 0.000135375 15 1 0.000305171 0.000012142 -0.000065004 16 1 0.000149297 0.000208930 -0.000081424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710870 RMS 0.000251099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000572960 RMS 0.000081269 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01384 0.00606 0.01476 0.01834 0.02543 Eigenvalues --- 0.02702 0.03053 0.04246 0.04398 0.04575 Eigenvalues --- 0.04743 0.05079 0.05338 0.05552 0.05772 Eigenvalues --- 0.05877 0.06208 0.06828 0.07653 0.08291 Eigenvalues --- 0.09199 0.09674 0.10026 0.11737 0.12877 Eigenvalues --- 0.13303 0.13314 0.16731 0.27782 0.27992 Eigenvalues --- 0.30381 0.30532 0.31306 0.31551 0.32141 Eigenvalues --- 0.32475 0.36669 0.36705 0.38085 0.39531 Eigenvalues --- 0.42244 0.48688 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 R12 1 0.34964 0.34795 0.22983 0.22809 0.21672 R18 R11 R19 D28 D15 1 0.21433 0.20838 0.20617 -0.17631 0.17569 RFO step: Lambda0=1.765907554D-06 Lambda=-1.33467946D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130095 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05645 0.00011 0.00000 0.00033 0.00033 2.05678 R2 2.65678 0.00057 0.00000 0.00081 0.00081 2.65760 R3 2.61377 -0.00020 0.00000 0.00053 0.00053 2.61431 R4 5.47722 -0.00009 0.00000 0.00079 0.00079 5.47801 R5 2.05644 0.00011 0.00000 0.00033 0.00033 2.05677 R6 2.61382 -0.00019 0.00000 0.00055 0.00055 2.61437 R7 5.47523 -0.00009 0.00000 0.00099 0.00099 5.47622 R8 2.05317 -0.00017 0.00000 -0.00007 -0.00007 2.05310 R9 2.04715 0.00002 0.00000 0.00005 0.00005 2.04720 R10 4.28879 0.00007 0.00000 -0.00355 -0.00355 4.28524 R11 4.77854 0.00005 0.00000 0.00037 0.00037 4.77891 R12 4.78252 0.00009 0.00000 0.00017 0.00017 4.78269 R13 5.18281 0.00021 0.00000 0.00410 0.00410 5.18691 R14 4.58242 -0.00005 0.00000 -0.00071 -0.00071 4.58171 R15 2.04718 0.00001 0.00000 0.00004 0.00004 2.04722 R16 2.05318 -0.00016 0.00000 -0.00007 -0.00007 2.05311 R17 4.28708 0.00007 0.00000 -0.00308 -0.00308 4.28400 R18 4.78321 0.00009 0.00000 0.00049 0.00049 4.78369 R19 4.77496 0.00006 0.00000 0.00082 0.00082 4.77578 R20 4.58225 -0.00005 0.00000 -0.00044 -0.00044 4.58181 R21 5.18170 0.00021 0.00000 0.00438 0.00438 5.18609 R22 2.05138 -0.00011 0.00000 -0.00008 -0.00008 2.05131 R23 2.04709 0.00003 0.00000 0.00022 0.00022 2.04731 R24 2.61883 -0.00020 0.00000 0.00090 0.00090 2.61973 R25 2.04711 0.00003 0.00000 0.00021 0.00021 2.04732 R26 2.05134 -0.00010 0.00000 -0.00006 -0.00006 2.05129 A1 2.05880 0.00001 0.00000 0.00026 0.00026 2.05906 A2 2.07039 0.00003 0.00000 -0.00014 -0.00014 2.07026 A3 2.11163 0.00010 0.00000 0.00247 0.00247 2.11410 A4 2.12829 -0.00003 0.00000 0.00006 0.00006 2.12835 A5 1.56718 -0.00007 0.00000 0.00006 0.00006 1.56724 A6 2.05886 0.00001 0.00000 0.00023 0.00023 2.05908 A7 2.12822 -0.00002 0.00000 0.00010 0.00010 2.12832 A8 1.56748 -0.00007 0.00000 -0.00004 -0.00004 1.56744 A9 2.07038 0.00003 0.00000 -0.00015 -0.00015 2.07023 A10 2.11104 0.00009 0.00000 0.00249 0.00249 2.11353 A11 2.09675 -0.00010 0.00000 -0.00189 -0.00190 2.09485 A12 2.10596 -0.00003 0.00000 -0.00135 -0.00136 2.10460 A13 2.22369 -0.00005 0.00000 0.00157 0.00157 2.22526 A14 1.64042 0.00000 0.00000 0.00244 0.00244 1.64286 A15 1.99863 0.00011 0.00000 0.00001 0.00000 1.99863 A16 1.59627 0.00019 0.00000 0.00467 0.00467 1.60094 A17 1.53795 0.00011 0.00000 0.00378 0.00379 1.54174 A18 1.21594 -0.00003 0.00000 0.00091 0.00091 1.21685 A19 1.91065 -0.00006 0.00000 0.00120 0.00120 1.91185 A20 0.74087 -0.00003 0.00000 -0.00004 -0.00005 0.74083 A21 2.10599 -0.00004 0.00000 -0.00140 -0.00141 2.10459 A22 2.09655 -0.00009 0.00000 -0.00174 -0.00175 2.09480 A23 1.63848 0.00000 0.00000 0.00245 0.00245 1.64093 A24 2.22409 -0.00005 0.00000 0.00141 0.00141 2.22550 A25 1.99852 0.00010 0.00000 0.00002 0.00001 1.99853 A26 1.91170 -0.00006 0.00000 0.00107 0.00107 1.91278 A27 1.21784 -0.00004 0.00000 0.00082 0.00082 1.21866 A28 1.53961 0.00011 0.00000 0.00367 0.00367 1.54328 A29 1.59489 0.00018 0.00000 0.00464 0.00464 1.59953 A30 0.74113 -0.00003 0.00000 -0.00012 -0.00012 0.74101 A31 0.77840 -0.00009 0.00000 -0.00069 -0.00069 0.77771 A32 0.81256 -0.00003 0.00000 -0.00030 -0.00030 0.81226 A33 2.06369 -0.00001 0.00000 0.00163 0.00163 2.06532 A34 1.44799 0.00003 0.00000 0.00255 0.00255 1.45054 A35 1.57365 0.00007 0.00000 0.00002 0.00002 1.57367 A36 1.90392 0.00005 0.00000 0.00036 0.00036 1.90427 A37 0.71181 -0.00002 0.00000 -0.00042 -0.00043 0.71138 A38 1.40449 0.00008 0.00000 0.00264 0.00264 1.40713 A39 1.35184 0.00002 0.00000 0.00175 0.00176 1.35360 A40 2.29678 -0.00002 0.00000 -0.00047 -0.00048 2.29630 A41 1.30275 0.00002 0.00000 0.00141 0.00141 1.30416 A42 2.03512 0.00001 0.00000 0.00181 0.00181 2.03693 A43 1.72620 0.00002 0.00000 0.00035 0.00035 1.72655 A44 2.01140 0.00000 0.00000 -0.00011 -0.00012 2.01128 A45 2.09626 -0.00006 0.00000 -0.00147 -0.00147 2.09478 A46 2.09490 0.00003 0.00000 -0.00011 -0.00011 2.09478 A47 0.81284 -0.00003 0.00000 -0.00034 -0.00035 0.81250 A48 0.77862 -0.00009 0.00000 -0.00069 -0.00069 0.77792 A49 1.57487 0.00007 0.00000 -0.00003 -0.00003 1.57484 A50 1.44707 0.00003 0.00000 0.00261 0.00261 1.44969 A51 2.06314 -0.00001 0.00000 0.00163 0.00163 2.06477 A52 1.90373 0.00005 0.00000 0.00039 0.00039 1.90412 A53 0.71191 -0.00002 0.00000 -0.00047 -0.00047 0.71144 A54 1.72422 0.00002 0.00000 0.00046 0.00046 1.72468 A55 2.03684 0.00001 0.00000 0.00171 0.00170 2.03854 A56 1.30314 0.00002 0.00000 0.00140 0.00140 1.30454 A57 2.29683 -0.00001 0.00000 -0.00046 -0.00047 2.29637 A58 1.35424 0.00001 0.00000 0.00166 0.00166 1.35590 A59 1.40207 0.00008 0.00000 0.00269 0.00269 1.40476 A60 2.09476 0.00003 0.00000 -0.00009 -0.00009 2.09467 A61 2.09631 -0.00006 0.00000 -0.00143 -0.00143 2.09488 A62 2.01152 -0.00001 0.00000 -0.00017 -0.00018 2.01134 D1 -0.00039 0.00000 0.00000 0.00009 0.00009 -0.00030 D2 2.89597 0.00008 0.00000 0.00091 0.00091 2.89688 D3 2.18984 0.00007 0.00000 0.00312 0.00312 2.19296 D4 -2.89687 -0.00008 0.00000 -0.00075 -0.00075 -2.89762 D5 -0.00051 0.00000 0.00000 0.00007 0.00007 -0.00044 D6 -0.70664 -0.00001 0.00000 0.00227 0.00227 -0.70436 D7 -2.19111 -0.00007 0.00000 -0.00300 -0.00300 -2.19411 D8 0.70525 0.00001 0.00000 -0.00217 -0.00218 0.70308 D9 -0.00088 0.00000 0.00000 0.00003 0.00003 -0.00085 D10 0.11262 0.00001 0.00000 0.00311 0.00311 0.11573 D11 2.80752 -0.00003 0.00000 -0.00521 -0.00521 2.80231 D12 -1.96000 -0.00013 0.00000 -0.00409 -0.00409 -1.96409 D13 -1.46059 -0.00011 0.00000 -0.00255 -0.00255 -1.46314 D14 3.00753 0.00009 0.00000 0.00402 0.00401 3.01155 D15 -0.58076 0.00005 0.00000 -0.00431 -0.00431 -0.58507 D16 0.93491 -0.00005 0.00000 -0.00318 -0.00319 0.93172 D17 1.43432 -0.00004 0.00000 -0.00165 -0.00165 1.43267 D18 1.33701 0.00001 0.00000 -0.00180 -0.00180 1.33521 D19 2.35528 0.00003 0.00000 -0.00192 -0.00192 2.35336 D20 1.95972 0.00003 0.00000 -0.00025 -0.00025 1.95946 D21 -0.04616 0.00002 0.00000 -0.00168 -0.00168 -0.04784 D22 -2.14505 0.00000 0.00000 -0.00138 -0.00139 -2.14643 D23 -2.79929 0.00001 0.00000 -0.00048 -0.00048 -2.79977 D24 -1.78102 0.00003 0.00000 -0.00060 -0.00060 -1.78162 D25 -2.17659 0.00003 0.00000 0.00107 0.00107 -2.17552 D26 2.10072 0.00002 0.00000 -0.00036 -0.00036 2.10036 D27 0.00184 0.00000 0.00000 -0.00007 -0.00007 0.00177 D28 0.58079 -0.00005 0.00000 0.00423 0.00423 0.58501 D29 -3.00826 -0.00008 0.00000 -0.00381 -0.00380 -3.01206 D30 -1.43426 0.00004 0.00000 0.00174 0.00174 -1.43252 D31 -0.93774 0.00006 0.00000 0.00335 0.00335 -0.93438 D32 -2.80759 0.00003 0.00000 0.00511 0.00510 -2.80249 D33 -0.11345 -0.00001 0.00000 -0.00293 -0.00293 -0.11638 D34 1.46055 0.00011 0.00000 0.00262 0.00262 1.46316 D35 1.95707 0.00013 0.00000 0.00423 0.00423 1.96130 D36 1.78071 -0.00003 0.00000 0.00067 0.00067 1.78138 D37 2.79887 0.00000 0.00000 0.00051 0.00051 2.79938 D38 0.00184 0.00000 0.00000 -0.00007 -0.00007 0.00177 D39 -2.09680 -0.00002 0.00000 0.00020 0.00020 -2.09660 D40 2.18092 -0.00003 0.00000 -0.00118 -0.00118 2.17974 D41 -2.35553 -0.00003 0.00000 0.00189 0.00189 -2.35364 D42 -1.33737 -0.00001 0.00000 0.00173 0.00173 -1.33565 D43 2.14878 0.00000 0.00000 0.00115 0.00115 2.14993 D44 0.05015 -0.00003 0.00000 0.00141 0.00141 0.05156 D45 -1.95533 -0.00003 0.00000 0.00003 0.00003 -1.95529 D46 -0.00089 0.00000 0.00000 0.00003 0.00003 -0.00086 D47 -0.36474 0.00002 0.00000 0.00066 0.00066 -0.36408 D48 -0.80329 0.00002 0.00000 0.00046 0.00046 -0.80283 D49 -0.32369 0.00003 0.00000 0.00094 0.00094 -0.32275 D50 1.42926 0.00008 0.00000 0.00305 0.00305 1.43231 D51 -2.15260 -0.00001 0.00000 -0.00138 -0.00137 -2.15398 D52 0.36130 -0.00002 0.00000 -0.00052 -0.00052 0.36077 D53 -0.00256 0.00000 0.00000 0.00011 0.00011 -0.00245 D54 -0.44110 0.00000 0.00000 -0.00010 -0.00010 -0.44120 D55 0.03849 0.00001 0.00000 0.00039 0.00039 0.03888 D56 1.79145 0.00006 0.00000 0.00249 0.00249 1.79394 D57 -1.79042 -0.00003 0.00000 -0.00193 -0.00193 -1.79235 D58 0.31800 -0.00003 0.00000 -0.00072 -0.00072 0.31728 D59 -0.04585 -0.00001 0.00000 -0.00009 -0.00009 -0.04595 D60 -0.48440 -0.00001 0.00000 -0.00030 -0.00030 -0.48470 D61 -0.00480 0.00000 0.00000 0.00019 0.00019 -0.00461 D62 1.74815 0.00005 0.00000 0.00229 0.00229 1.75045 D63 -1.83371 -0.00004 0.00000 -0.00213 -0.00213 -1.83584 D64 0.80067 -0.00002 0.00000 -0.00032 -0.00032 0.80035 D65 0.43681 0.00000 0.00000 0.00031 0.00031 0.43712 D66 -0.00173 0.00000 0.00000 0.00011 0.00011 -0.00163 D67 0.47786 0.00001 0.00000 0.00059 0.00059 0.47846 D68 2.23082 0.00006 0.00000 0.00270 0.00269 2.23352 D69 -1.35105 -0.00003 0.00000 -0.00173 -0.00173 -1.35277 D70 2.15062 0.00001 0.00000 0.00147 0.00146 2.15209 D71 1.78677 0.00003 0.00000 0.00209 0.00209 1.78886 D72 1.34822 0.00003 0.00000 0.00189 0.00189 1.35011 D73 1.82782 0.00004 0.00000 0.00238 0.00237 1.83020 D74 -2.70241 0.00009 0.00000 0.00448 0.00448 -2.69793 D75 -0.00109 0.00000 0.00000 0.00006 0.00006 -0.00103 D76 -1.43139 -0.00007 0.00000 -0.00294 -0.00294 -1.43433 D77 -1.79524 -0.00006 0.00000 -0.00232 -0.00232 -1.79755 D78 -2.23379 -0.00005 0.00000 -0.00252 -0.00252 -2.23630 D79 -1.75419 -0.00004 0.00000 -0.00203 -0.00203 -1.75622 D80 -0.00123 0.00000 0.00000 0.00007 0.00007 -0.00116 D81 2.70009 -0.00009 0.00000 -0.00435 -0.00435 2.69574 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.005869 0.001800 NO RMS Displacement 0.001301 0.001200 NO Predicted change in Energy=-5.781511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325018 0.702848 -0.284484 2 1 0 -1.871663 1.212932 -1.075439 3 6 0 -1.324683 -0.703492 -0.283875 4 1 0 -1.871314 -1.214547 -1.074208 5 6 0 -0.444000 1.435385 0.490807 6 1 0 -0.387823 2.514453 0.377507 7 1 0 -0.124297 1.067783 1.458417 8 6 0 -0.442938 -1.434925 0.491696 9 1 0 -0.122961 -1.066272 1.458826 10 1 0 -0.386660 -2.514123 0.379623 11 6 0 1.573324 0.693253 -0.231605 12 1 0 2.075896 1.235090 0.563476 13 1 0 1.462111 1.236616 -1.162263 14 6 0 1.572751 -0.693047 -0.233479 15 1 0 1.460003 -1.233694 -1.165536 16 1 0 2.075661 -1.237529 0.559566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088401 0.000000 3 C 1.406340 2.144398 0.000000 4 H 2.144413 2.427479 1.088397 0.000000 5 C 1.383431 2.130924 2.439371 3.392439 0.000000 6 H 2.144407 2.450876 3.416183 4.267747 1.086453 7 H 2.147700 3.081361 2.759334 3.830834 1.083334 8 C 2.439384 3.392390 1.383466 2.130934 2.870310 9 H 2.759322 3.830826 2.147732 3.081393 2.701558 10 H 3.416205 4.267713 2.144411 2.450861 3.951489 11 C 2.898840 3.584698 3.217464 4.026812 2.267650 12 H 3.545213 4.274314 4.005002 4.925768 2.528888 13 H 2.970437 3.334989 3.507393 4.138560 2.530891 14 C 3.216860 4.025623 2.897890 3.583346 3.020281 15 H 3.504680 4.134500 2.968655 3.332623 3.673238 16 H 4.005259 4.925380 3.543857 4.271809 3.673948 6 7 8 9 10 6 H 0.000000 7 H 1.825012 0.000000 8 C 3.951413 2.701782 0.000000 9 H 3.749800 2.134056 1.083342 0.000000 10 H 5.028577 3.750024 1.086461 1.824962 0.000000 11 C 2.744792 2.424534 3.019540 2.971678 3.808202 12 H 2.782313 2.381125 3.671329 3.306492 4.489385 13 H 2.725071 3.068087 3.674497 3.832213 4.456839 14 C 3.808571 2.973719 2.266994 2.424589 2.744358 15 H 4.454666 3.833006 2.531422 3.069378 2.727119 16 H 4.492135 3.310923 2.527234 2.381583 2.779405 11 12 13 14 15 11 C 0.000000 12 H 1.085505 0.000000 13 H 1.083390 1.831641 0.000000 14 C 1.386302 2.146161 2.144407 0.000000 15 H 2.144340 3.076313 2.470313 1.083393 0.000000 16 H 2.146210 2.472622 3.076123 1.085495 1.831673 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 -1.323481 0.702591 -0.289017 2 1 0 -1.867698 1.212567 -1.081715 3 6 0 -1.322899 -0.703749 -0.288387 4 1 0 -1.866922 -1.214912 -1.080447 5 6 0 -0.445064 1.435295 0.489063 6 1 0 -0.388718 2.514371 0.375926 7 1 0 -0.128376 1.067762 1.457691 8 6 0 -0.443496 -1.435015 0.489996 9 1 0 -0.126663 -1.066292 1.458133 10 1 0 -0.386671 -2.514204 0.378118 11 6 0 1.574679 0.693511 -0.226918 12 1 0 2.074623 1.235447 0.569751 13 1 0 1.466332 1.236842 -1.157932 14 6 0 1.574358 -0.692790 -0.228774 15 1 0 1.464671 -1.233469 -1.161177 16 1 0 2.074839 -1.237172 0.565875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3482784 3.4652038 2.2601578 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1510394725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -234.559718415 A.U. after 9 cycles Convg = 0.2133D-08 -V/T = 2.0102 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 0.000469105 0.000021322 -0.000183250 2 1 -0.000210600 -0.000081959 0.000099813 3 6 0.000465498 -0.000022751 -0.000180102 4 1 -0.000208581 0.000082210 0.000096705 5 6 -0.000198860 0.000155760 0.000123978 6 1 -0.000172120 -0.000005636 0.000011108 7 1 0.000157171 -0.000080413 -0.000051550 8 6 -0.000224561 -0.000155359 0.000115415 9 1 0.000158186 0.000080206 -0.000055586 10 1 -0.000164944 0.000007650 -0.000000152 11 6 -0.000391445 -0.000149818 0.000055330 12 1 0.000102784 -0.000130572 -0.000061023 13 1 0.000252435 -0.000056246 -0.000007291 14 6 -0.000408943 0.000156221 0.000105872 15 1 0.000267413 0.000046679 -0.000007262 16 1 0.000107461 0.000132705 -0.000062004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469105 RMS 0.000176981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219810 RMS 0.000045679 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01283 0.00604 0.01121 0.01833 0.02570 Eigenvalues --- 0.02697 0.03051 0.04104 0.04384 0.04575 Eigenvalues --- 0.04746 0.05026 0.05344 0.05560 0.05763 Eigenvalues --- 0.05781 0.06152 0.06753 0.07650 0.08300 Eigenvalues --- 0.09195 0.09657 0.10029 0.11695 0.12884 Eigenvalues --- 0.13294 0.13308 0.16740 0.27771 0.27965 Eigenvalues --- 0.30283 0.30510 0.31257 0.31533 0.32118 Eigenvalues --- 0.32457 0.36669 0.36718 0.38105 0.39530 Eigenvalues --- 0.42210 0.48757 Eigenvectors required to have negative eigenvalues: R10 R17 R21 R13 R11 1 0.35131 0.35071 0.22865 0.22857 0.21272 R12 R19 R18 R4 R7 1 0.21120 0.21072 0.20948 0.19933 0.19896 RFO step: Lambda0=3.649750197D-08 Lambda=-9.51775118D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136480 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R2 2.65760 -0.00011 0.00000 -0.00040 -0.00040 2.65720 R3 2.61431 -0.00006 0.00000 -0.00015 -0.00015 2.61415 R4 5.47801 -0.00010 0.00000 0.00103 0.00103 5.47905 R5 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R6 2.61437 -0.00007 0.00000 -0.00019 -0.00019 2.61419 R7 5.47622 -0.00010 0.00000 0.00124 0.00124 5.47746 R8 2.05310 -0.00005 0.00000 0.00013 0.00013 2.05323 R9 2.04720 0.00002 0.00000 0.00008 0.00008 2.04729 R10 4.28524 0.00000 0.00000 0.00097 0.00097 4.28620 R11 4.77891 0.00002 0.00000 0.00332 0.00332 4.78222 R12 4.78269 0.00005 0.00000 0.00400 0.00400 4.78669 R13 5.18691 0.00008 0.00000 0.00687 0.00687 5.19378 R14 4.58171 -0.00008 0.00000 -0.00030 -0.00030 4.58141 R15 2.04722 0.00002 0.00000 0.00009 0.00009 2.04731 R16 2.05311 -0.00005 0.00000 0.00012 0.00013 2.05324 R17 4.28400 0.00000 0.00000 0.00138 0.00138 4.28537 R18 4.78369 0.00005 0.00000 0.00425 0.00425 4.78794 R19 4.77578 0.00002 0.00000 0.00378 0.00379 4.77957 R20 4.58181 -0.00008 0.00000 -0.00009 -0.00009 4.58172 R21 5.18609 0.00008 0.00000 0.00707 0.00707 5.19315 R22 2.05131 -0.00006 0.00000 -0.00006 -0.00006 2.05124 R23 2.04731 -0.00003 0.00000 -0.00001 -0.00001 2.04730 R24 2.61973 -0.00022 0.00000 -0.00064 -0.00064 2.61910 R25 2.04732 -0.00003 0.00000 -0.00001 0.00000 2.04731 R26 2.05129 -0.00006 0.00000 -0.00006 -0.00006 2.05123 A1 2.05906 -0.00003 0.00000 -0.00034 -0.00035 2.05871 A2 2.07026 0.00005 0.00000 0.00051 0.00051 2.07077 A3 2.11410 0.00008 0.00000 0.00335 0.00335 2.11745 A4 2.12835 0.00001 0.00000 0.00056 0.00056 2.12892 A5 1.56724 -0.00001 0.00000 0.00003 0.00003 1.56727 A6 2.05908 -0.00003 0.00000 -0.00035 -0.00035 2.05873 A7 2.12832 0.00001 0.00000 0.00054 0.00054 2.12886 A8 1.56744 -0.00001 0.00000 -0.00007 -0.00007 1.56737 A9 2.07023 0.00004 0.00000 0.00054 0.00054 2.07076 A10 2.11353 0.00008 0.00000 0.00337 0.00337 2.11689 A11 2.09485 -0.00005 0.00000 -0.00120 -0.00121 2.09364 A12 2.10460 0.00001 0.00000 -0.00048 -0.00048 2.10412 A13 2.22526 -0.00005 0.00000 -0.00033 -0.00033 2.22493 A14 1.64286 -0.00002 0.00000 0.00101 0.00101 1.64387 A15 1.99863 0.00005 0.00000 0.00036 0.00036 1.99899 A16 1.60094 0.00009 0.00000 0.00394 0.00394 1.60488 A17 1.54174 0.00006 0.00000 0.00314 0.00314 1.54488 A18 1.21685 -0.00004 0.00000 -0.00071 -0.00071 1.21614 A19 1.91185 -0.00006 0.00000 -0.00115 -0.00115 1.91069 A20 0.74083 -0.00002 0.00000 -0.00071 -0.00071 0.74012 A21 2.10459 0.00001 0.00000 -0.00051 -0.00051 2.10408 A22 2.09480 -0.00005 0.00000 -0.00108 -0.00108 2.09371 A23 1.64093 -0.00001 0.00000 0.00109 0.00109 1.64202 A24 2.22550 -0.00005 0.00000 -0.00046 -0.00046 2.22505 A25 1.99853 0.00004 0.00000 0.00037 0.00037 1.99889 A26 1.91278 -0.00006 0.00000 -0.00129 -0.00129 1.91149 A27 1.21866 -0.00004 0.00000 -0.00085 -0.00085 1.21781 A28 1.54328 0.00005 0.00000 0.00296 0.00297 1.54625 A29 1.59953 0.00009 0.00000 0.00394 0.00394 1.60347 A30 0.74101 -0.00002 0.00000 -0.00078 -0.00078 0.74023 A31 0.77771 -0.00003 0.00000 -0.00082 -0.00082 0.77689 A32 0.81226 0.00001 0.00000 -0.00025 -0.00025 0.81200 A33 2.06532 0.00002 0.00000 0.00108 0.00108 2.06640 A34 1.45054 0.00004 0.00000 0.00239 0.00239 1.45294 A35 1.57367 0.00001 0.00000 0.00005 0.00005 1.57372 A36 1.90427 0.00001 0.00000 0.00019 0.00019 1.90447 A37 0.71138 0.00000 0.00000 -0.00062 -0.00062 0.71076 A38 1.40713 0.00005 0.00000 0.00207 0.00207 1.40920 A39 1.35360 0.00003 0.00000 0.00168 0.00168 1.35528 A40 2.29630 -0.00002 0.00000 -0.00072 -0.00072 2.29558 A41 1.30416 0.00001 0.00000 0.00091 0.00091 1.30507 A42 2.03693 0.00004 0.00000 0.00158 0.00158 2.03851 A43 1.72655 0.00000 0.00000 0.00020 0.00020 1.72675 A44 2.01128 0.00000 0.00000 -0.00040 -0.00040 2.01088 A45 2.09478 -0.00003 0.00000 -0.00133 -0.00133 2.09346 A46 2.09478 0.00001 0.00000 0.00035 0.00035 2.09513 A47 0.81250 0.00001 0.00000 -0.00030 -0.00030 0.81219 A48 0.77792 -0.00003 0.00000 -0.00083 -0.00083 0.77709 A49 1.57484 0.00001 0.00000 -0.00001 -0.00001 1.57483 A50 1.44969 0.00004 0.00000 0.00248 0.00248 1.45217 A51 2.06477 0.00002 0.00000 0.00110 0.00110 2.06586 A52 1.90412 0.00001 0.00000 0.00024 0.00024 1.90436 A53 0.71144 0.00000 0.00000 -0.00065 -0.00065 0.71080 A54 1.72468 0.00000 0.00000 0.00036 0.00036 1.72504 A55 2.03854 0.00004 0.00000 0.00146 0.00146 2.04000 A56 1.30454 0.00001 0.00000 0.00089 0.00089 1.30544 A57 2.29637 -0.00002 0.00000 -0.00069 -0.00069 2.29568 A58 1.35590 0.00003 0.00000 0.00153 0.00153 1.35743 A59 1.40476 0.00005 0.00000 0.00219 0.00219 1.40695 A60 2.09467 0.00001 0.00000 0.00036 0.00036 2.09503 A61 2.09488 -0.00003 0.00000 -0.00130 -0.00130 2.09358 A62 2.01134 -0.00001 0.00000 -0.00046 -0.00046 2.01088 D1 -0.00030 0.00000 0.00000 0.00011 0.00011 -0.00019 D2 2.89688 0.00010 0.00000 0.00361 0.00361 2.90049 D3 2.19296 0.00007 0.00000 0.00395 0.00395 2.19691 D4 -2.89762 -0.00010 0.00000 -0.00339 -0.00339 -2.90102 D5 -0.00044 0.00000 0.00000 0.00011 0.00011 -0.00033 D6 -0.70436 -0.00003 0.00000 0.00045 0.00045 -0.70392 D7 -2.19411 -0.00007 0.00000 -0.00377 -0.00377 -2.19788 D8 0.70308 0.00003 0.00000 -0.00027 -0.00027 0.70281 D9 -0.00085 0.00000 0.00000 0.00007 0.00007 -0.00078 D10 0.11573 -0.00004 0.00000 -0.00011 -0.00011 0.11562 D11 2.80231 -0.00001 0.00000 -0.00336 -0.00336 2.79895 D12 -1.96409 -0.00008 0.00000 -0.00487 -0.00487 -1.96897 D13 -1.46314 -0.00009 0.00000 -0.00424 -0.00424 -1.46738 D14 3.01155 0.00005 0.00000 0.00330 0.00330 3.01485 D15 -0.58507 0.00008 0.00000 0.00006 0.00006 -0.58501 D16 0.93172 0.00001 0.00000 -0.00146 -0.00146 0.93026 D17 1.43267 0.00000 0.00000 -0.00083 -0.00083 1.43184 D18 1.33521 0.00002 0.00000 -0.00095 -0.00095 1.33427 D19 2.35336 0.00003 0.00000 -0.00132 -0.00132 2.35204 D20 1.95946 0.00004 0.00000 0.00010 0.00010 1.95957 D21 -0.04784 0.00002 0.00000 -0.00086 -0.00086 -0.04870 D22 -2.14643 0.00002 0.00000 -0.00104 -0.00105 -2.14748 D23 -2.79977 0.00001 0.00000 -0.00005 -0.00005 -2.79982 D24 -1.78162 0.00001 0.00000 -0.00042 -0.00042 -1.78204 D25 -2.17552 0.00002 0.00000 0.00100 0.00100 -2.17451 D26 2.10036 0.00000 0.00000 0.00004 0.00004 2.10041 D27 0.00177 0.00000 0.00000 -0.00015 -0.00015 0.00163 D28 0.58501 -0.00008 0.00000 -0.00016 -0.00016 0.58486 D29 -3.01206 -0.00005 0.00000 -0.00314 -0.00314 -3.01520 D30 -1.43252 0.00000 0.00000 0.00084 0.00084 -1.43168 D31 -0.93438 -0.00001 0.00000 0.00163 0.00163 -0.93275 D32 -2.80249 0.00001 0.00000 0.00325 0.00325 -2.79924 D33 -0.11638 0.00004 0.00000 0.00027 0.00027 -0.11611 D34 1.46316 0.00009 0.00000 0.00424 0.00425 1.46741 D35 1.96130 0.00008 0.00000 0.00504 0.00504 1.96634 D36 1.78138 -0.00001 0.00000 0.00042 0.00042 1.78180 D37 2.79938 -0.00001 0.00000 0.00004 0.00003 2.79942 D38 0.00177 0.00000 0.00000 -0.00015 -0.00015 0.00163 D39 -2.09660 -0.00001 0.00000 -0.00035 -0.00035 -2.09695 D40 2.17974 -0.00002 0.00000 -0.00129 -0.00129 2.17844 D41 -2.35364 -0.00003 0.00000 0.00125 0.00125 -2.35239 D42 -1.33565 -0.00002 0.00000 0.00087 0.00087 -1.33478 D43 2.14993 -0.00002 0.00000 0.00068 0.00069 2.15062 D44 0.05156 -0.00002 0.00000 0.00048 0.00048 0.05204 D45 -1.95529 -0.00004 0.00000 -0.00046 -0.00046 -1.95575 D46 -0.00086 0.00000 0.00000 0.00007 0.00007 -0.00079 D47 -0.36408 0.00000 0.00000 0.00052 0.00052 -0.36356 D48 -0.80283 -0.00001 0.00000 0.00043 0.00043 -0.80240 D49 -0.32275 0.00001 0.00000 0.00072 0.00072 -0.32203 D50 1.43231 0.00005 0.00000 0.00291 0.00291 1.43523 D51 -2.15398 -0.00002 0.00000 -0.00076 -0.00076 -2.15474 D52 0.36077 0.00000 0.00000 -0.00026 -0.00026 0.36051 D53 -0.00245 0.00000 0.00000 0.00019 0.00019 -0.00226 D54 -0.44120 -0.00001 0.00000 0.00010 0.00010 -0.44110 D55 0.03888 0.00001 0.00000 0.00039 0.00039 0.03928 D56 1.79394 0.00006 0.00000 0.00258 0.00258 1.79653 D57 -1.79235 -0.00002 0.00000 -0.00109 -0.00109 -1.79343 D58 0.31728 -0.00001 0.00000 -0.00032 -0.00032 0.31695 D59 -0.04595 -0.00001 0.00000 0.00013 0.00013 -0.04582 D60 -0.48470 -0.00002 0.00000 0.00004 0.00004 -0.48465 D61 -0.00461 0.00000 0.00000 0.00033 0.00033 -0.00428 D62 1.75045 0.00004 0.00000 0.00252 0.00252 1.75297 D63 -1.83584 -0.00003 0.00000 -0.00115 -0.00115 -1.83699 D64 0.80035 0.00001 0.00000 -0.00021 -0.00021 0.80014 D65 0.43712 0.00001 0.00000 0.00024 0.00024 0.43736 D66 -0.00163 0.00000 0.00000 0.00015 0.00015 -0.00147 D67 0.47846 0.00002 0.00000 0.00045 0.00044 0.47890 D68 2.23352 0.00006 0.00000 0.00264 0.00264 2.23615 D69 -1.35277 -0.00001 0.00000 -0.00104 -0.00104 -1.35381 D70 2.15209 0.00002 0.00000 0.00091 0.00091 2.15299 D71 1.78886 0.00002 0.00000 0.00136 0.00136 1.79022 D72 1.35011 0.00001 0.00000 0.00127 0.00127 1.35139 D73 1.83020 0.00003 0.00000 0.00156 0.00156 1.83176 D74 -2.69793 0.00007 0.00000 0.00375 0.00375 -2.69418 D75 -0.00103 0.00000 0.00000 0.00008 0.00008 -0.00095 D76 -1.43433 -0.00005 0.00000 -0.00270 -0.00270 -1.43703 D77 -1.79755 -0.00005 0.00000 -0.00225 -0.00225 -1.79981 D78 -2.23630 -0.00006 0.00000 -0.00234 -0.00234 -2.23864 D79 -1.75622 -0.00004 0.00000 -0.00205 -0.00205 -1.75827 D80 -0.00116 0.00000 0.00000 0.00014 0.00014 -0.00102 D81 2.69574 -0.00007 0.00000 -0.00353 -0.00353 2.69221 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006898 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-4.740061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324809 0.702743 -0.284755 2 1 0 -1.874525 1.212547 -1.073757 3 6 0 -1.324527 -0.703386 -0.284211 4 1 0 -1.874182 -1.214048 -1.072702 5 6 0 -0.443906 1.435831 0.490003 6 1 0 -0.391293 2.515240 0.377574 7 1 0 -0.124030 1.068205 1.457598 8 6 0 -0.443035 -1.435469 0.490858 9 1 0 -0.122911 -1.066814 1.457991 10 1 0 -0.390165 -2.514988 0.379570 11 6 0 1.574074 0.693122 -0.231590 12 1 0 2.077583 1.233793 0.563647 13 1 0 1.465535 1.236710 -1.162425 14 6 0 1.573554 -0.692842 -0.233324 15 1 0 1.463653 -1.233926 -1.165465 16 1 0 2.077375 -1.235986 0.560016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088399 0.000000 3 C 1.406129 2.143987 0.000000 4 H 2.144005 2.426595 1.088400 0.000000 5 C 1.383351 2.131167 2.439498 3.392579 0.000000 6 H 2.143660 2.450173 3.415910 4.267300 1.086523 7 H 2.147376 3.081042 2.759280 3.830682 1.083378 8 C 2.439478 3.392517 1.383367 2.131180 2.871301 9 H 2.759177 3.830586 2.147377 3.081077 2.702457 10 H 3.415945 4.267319 2.143721 2.450275 3.952728 11 C 2.899386 3.587741 3.217902 4.029297 2.268162 12 H 3.546558 4.277932 4.005731 4.928084 2.530643 13 H 2.973457 3.341324 3.509940 4.143425 2.533009 14 C 3.217267 4.028161 2.898547 3.586515 3.020695 15 H 3.507400 4.139695 2.971873 3.339183 3.675182 16 H 4.005891 4.927681 3.545323 4.275634 3.674284 6 7 8 9 10 6 H 0.000000 7 H 1.825320 0.000000 8 C 3.952672 2.702727 0.000000 9 H 3.751059 2.135019 1.083389 0.000000 10 H 5.030229 3.751299 1.086527 1.825274 0.000000 11 C 2.748429 2.424376 3.020192 2.971838 3.811001 12 H 2.787846 2.381947 3.672026 3.306784 4.491885 13 H 2.730210 3.069142 3.676483 3.833532 4.460562 14 C 3.811248 2.973600 2.267723 2.424540 2.748099 15 H 4.458480 3.834189 2.533670 3.070445 2.732196 16 H 4.494364 3.310760 2.529237 2.382485 2.785168 11 12 13 14 15 11 C 0.000000 12 H 1.085471 0.000000 13 H 1.083384 1.831375 0.000000 14 C 1.385966 2.145025 2.144311 0.000000 15 H 2.144256 3.075122 2.470639 1.083391 0.000000 16 H 2.145090 2.469781 3.074959 1.085463 1.831377 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 -1.323337 0.702773 -0.289023 2 1 0 -1.870541 1.212596 -1.079758 3 6 0 -1.323107 -0.703355 -0.288475 4 1 0 -1.870287 -1.213999 -1.078697 5 6 0 -0.444860 1.435832 0.488512 6 1 0 -0.391854 2.515239 0.376247 7 1 0 -0.128054 1.068197 1.457113 8 6 0 -0.444094 -1.435468 0.489376 9 1 0 -0.127012 -1.066822 1.457514 10 1 0 -0.390910 -2.514989 0.378258 11 6 0 1.575363 0.693050 -0.226703 12 1 0 2.076378 1.233705 0.570119 13 1 0 1.469783 1.236639 -1.157877 14 6 0 1.574799 -0.692914 -0.228436 15 1 0 1.467823 -1.233997 -1.160917 16 1 0 2.076092 -1.236074 0.566493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3482662 3.4632272 2.2587750 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1262961480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -234.559724607 A.U. after 8 cycles Convg = 0.3900D-08 -V/T = 2.0102 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 0.000280114 0.000038486 -0.000191011 2 1 -0.000108126 -0.000040518 0.000051961 3 6 0.000276020 -0.000038481 -0.000193604 4 1 -0.000107465 0.000041184 0.000052863 5 6 -0.000255478 0.000172466 0.000201823 6 1 0.000004609 -0.000052334 0.000010434 7 1 0.000201459 -0.000048313 -0.000088072 8 6 -0.000257488 -0.000169010 0.000197230 9 1 0.000202820 0.000046444 -0.000093036 10 1 0.000003330 0.000053947 -0.000002671 11 6 -0.000263465 0.000188672 0.000026233 12 1 0.000014839 -0.000036674 -0.000005881 13 1 0.000126527 -0.000047053 -0.000015556 14 6 -0.000270381 -0.000191510 0.000066643 15 1 0.000133646 0.000040484 -0.000013520 16 1 0.000019036 0.000042210 -0.000003837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280114 RMS 0.000137190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130179 RMS 0.000029435 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01104 0.00602 0.00990 0.01832 0.02606 Eigenvalues --- 0.02692 0.03050 0.03750 0.04382 0.04575 Eigenvalues --- 0.04748 0.04819 0.05345 0.05564 0.05608 Eigenvalues --- 0.05785 0.06128 0.06720 0.07648 0.08302 Eigenvalues --- 0.09191 0.09643 0.10029 0.11690 0.12892 Eigenvalues --- 0.13300 0.13309 0.16742 0.27773 0.27961 Eigenvalues --- 0.30197 0.30496 0.31219 0.31526 0.32104 Eigenvalues --- 0.32451 0.36669 0.36726 0.38105 0.39538 Eigenvalues --- 0.42196 0.48744 Eigenvectors required to have negative eigenvalues: R17 R10 R21 R13 R7 1 0.35190 0.35022 0.23140 0.22889 0.22077 R4 R11 R19 R12 R18 1 0.22023 0.21514 0.21454 0.20906 0.20873 RFO step: Lambda0=5.885150555D-08 Lambda=-3.96223095D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068355 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00000 0.00000 -0.00001 -0.00001 2.05676 R2 2.65720 0.00004 0.00000 0.00017 0.00017 2.65737 R3 2.61415 0.00003 0.00000 -0.00018 -0.00018 2.61397 R4 5.47905 -0.00007 0.00000 -0.00090 -0.00090 5.47815 R5 2.05678 0.00000 0.00000 -0.00002 -0.00002 2.05676 R6 2.61419 0.00003 0.00000 -0.00019 -0.00019 2.61399 R7 5.47746 -0.00007 0.00000 -0.00079 -0.00079 5.47667 R8 2.05323 -0.00005 0.00000 -0.00005 -0.00005 2.05318 R9 2.04729 0.00000 0.00000 -0.00007 -0.00007 2.04722 R10 4.28620 0.00001 0.00000 0.00127 0.00127 4.28747 R11 4.78222 0.00000 0.00000 0.00181 0.00181 4.78403 R12 4.78669 0.00003 0.00000 0.00300 0.00300 4.78969 R13 5.19378 0.00000 0.00000 0.00333 0.00333 5.19711 R14 4.58141 -0.00009 0.00000 -0.00176 -0.00176 4.57964 R15 2.04731 0.00000 0.00000 -0.00007 -0.00007 2.04724 R16 2.05324 -0.00004 0.00000 -0.00005 -0.00005 2.05319 R17 4.28537 0.00000 0.00000 0.00135 0.00135 4.28673 R18 4.78794 0.00003 0.00000 0.00301 0.00301 4.79095 R19 4.77957 0.00000 0.00000 0.00204 0.00204 4.78161 R20 4.58172 -0.00009 0.00000 -0.00172 -0.00172 4.58000 R21 5.19315 0.00000 0.00000 0.00331 0.00331 5.19646 R22 2.05124 -0.00001 0.00000 0.00001 0.00001 2.05125 R23 2.04730 -0.00002 0.00000 0.00002 0.00002 2.04732 R24 2.61910 0.00013 0.00000 -0.00004 -0.00004 2.61905 R25 2.04731 -0.00002 0.00000 0.00003 0.00003 2.04734 R26 2.05123 -0.00001 0.00000 0.00001 0.00001 2.05124 A1 2.05871 -0.00003 0.00000 -0.00008 -0.00008 2.05862 A2 2.07077 0.00002 0.00000 0.00024 0.00023 2.07100 A3 2.11745 0.00003 0.00000 0.00222 0.00222 2.11967 A4 2.12892 0.00002 0.00000 0.00053 0.00053 2.12945 A5 1.56727 0.00001 0.00000 -0.00001 -0.00001 1.56726 A6 2.05873 -0.00002 0.00000 -0.00009 -0.00009 2.05864 A7 2.12886 0.00002 0.00000 0.00050 0.00050 2.12937 A8 1.56737 0.00001 0.00000 -0.00003 -0.00003 1.56734 A9 2.07076 0.00002 0.00000 0.00027 0.00027 2.07103 A10 2.11689 0.00003 0.00000 0.00223 0.00223 2.11913 A11 2.09364 0.00001 0.00000 -0.00004 -0.00004 2.09360 A12 2.10412 0.00002 0.00000 0.00025 0.00025 2.10437 A13 2.22493 -0.00005 0.00000 -0.00115 -0.00115 2.22378 A14 1.64387 -0.00004 0.00000 -0.00050 -0.00050 1.64337 A15 1.99899 0.00001 0.00000 0.00029 0.00029 1.99929 A16 1.60488 0.00002 0.00000 0.00142 0.00142 1.60630 A17 1.54488 0.00001 0.00000 0.00126 0.00126 1.54615 A18 1.21614 -0.00005 0.00000 -0.00141 -0.00141 1.21473 A19 1.91069 -0.00006 0.00000 -0.00185 -0.00185 1.90884 A20 0.74012 -0.00001 0.00000 -0.00047 -0.00047 0.73965 A21 2.10408 0.00002 0.00000 0.00024 0.00023 2.10431 A22 2.09371 0.00000 0.00000 -0.00001 -0.00001 2.09371 A23 1.64202 -0.00003 0.00000 -0.00037 -0.00037 1.64165 A24 2.22505 -0.00005 0.00000 -0.00118 -0.00118 2.22387 A25 1.99889 0.00001 0.00000 0.00030 0.00030 1.99919 A26 1.91149 -0.00006 0.00000 -0.00190 -0.00190 1.90960 A27 1.21781 -0.00005 0.00000 -0.00150 -0.00150 1.21631 A28 1.54625 0.00001 0.00000 0.00112 0.00112 1.54737 A29 1.60347 0.00002 0.00000 0.00146 0.00146 1.60494 A30 0.74023 -0.00001 0.00000 -0.00050 -0.00050 0.73974 A31 0.77689 0.00000 0.00000 -0.00019 -0.00019 0.77670 A32 0.81200 0.00002 0.00000 0.00021 0.00021 0.81221 A33 2.06640 0.00002 0.00000 0.00049 0.00049 2.06689 A34 1.45294 0.00002 0.00000 0.00115 0.00115 1.45409 A35 1.57372 -0.00001 0.00000 0.00005 0.00005 1.57377 A36 1.90447 0.00000 0.00000 0.00016 0.00016 1.90463 A37 0.71076 0.00000 0.00000 -0.00025 -0.00025 0.71051 A38 1.40920 0.00001 0.00000 0.00060 0.00060 1.40980 A39 1.35528 0.00002 0.00000 0.00102 0.00102 1.35630 A40 2.29558 -0.00001 0.00000 -0.00025 -0.00025 2.29534 A41 1.30507 -0.00001 0.00000 0.00017 0.00017 1.30524 A42 2.03851 0.00003 0.00000 0.00103 0.00103 2.03954 A43 1.72675 0.00000 0.00000 0.00006 0.00006 1.72681 A44 2.01088 0.00000 0.00000 -0.00036 -0.00036 2.01052 A45 2.09346 0.00000 0.00000 -0.00052 -0.00052 2.09294 A46 2.09513 -0.00001 0.00000 0.00021 0.00021 2.09534 A47 0.81219 0.00002 0.00000 0.00019 0.00019 0.81238 A48 0.77709 0.00000 0.00000 -0.00019 -0.00019 0.77690 A49 1.57483 -0.00001 0.00000 -0.00001 -0.00001 1.57482 A50 1.45217 0.00002 0.00000 0.00125 0.00125 1.45342 A51 2.06586 0.00002 0.00000 0.00054 0.00054 2.06640 A52 1.90436 0.00000 0.00000 0.00020 0.00019 1.90455 A53 0.71080 0.00000 0.00000 -0.00024 -0.00024 0.71055 A54 1.72504 0.00001 0.00000 0.00021 0.00021 1.72525 A55 2.04000 0.00003 0.00000 0.00096 0.00096 2.04096 A56 1.30544 -0.00001 0.00000 0.00016 0.00016 1.30560 A57 2.29568 -0.00001 0.00000 -0.00022 -0.00022 2.29546 A58 1.35743 0.00002 0.00000 0.00090 0.00090 1.35833 A59 1.40695 0.00001 0.00000 0.00076 0.00077 1.40772 A60 2.09503 0.00000 0.00000 0.00020 0.00020 2.09523 A61 2.09358 -0.00001 0.00000 -0.00053 -0.00053 2.09305 A62 2.01088 0.00000 0.00000 -0.00038 -0.00038 2.01051 D1 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D2 2.90049 0.00006 0.00000 0.00339 0.00339 2.90388 D3 2.19691 0.00004 0.00000 0.00269 0.00269 2.19960 D4 -2.90102 -0.00006 0.00000 -0.00324 -0.00324 -2.90426 D5 -0.00033 0.00000 0.00000 0.00008 0.00008 -0.00026 D6 -0.70392 -0.00003 0.00000 -0.00062 -0.00062 -0.70454 D7 -2.19788 -0.00004 0.00000 -0.00254 -0.00254 -2.20042 D8 0.70281 0.00003 0.00000 0.00077 0.00077 0.70358 D9 -0.00078 0.00000 0.00000 0.00007 0.00007 -0.00071 D10 0.11562 -0.00005 0.00000 -0.00209 -0.00209 0.11353 D11 2.79895 0.00004 0.00000 -0.00076 -0.00076 2.79819 D12 -1.96897 -0.00004 0.00000 -0.00314 -0.00314 -1.97210 D13 -1.46738 -0.00005 0.00000 -0.00326 -0.00326 -1.47064 D14 3.01485 0.00001 0.00000 0.00120 0.00120 3.01605 D15 -0.58501 0.00010 0.00000 0.00254 0.00254 -0.58247 D16 0.93026 0.00002 0.00000 0.00015 0.00016 0.93041 D17 1.43184 0.00001 0.00000 0.00003 0.00003 1.43188 D18 1.33427 0.00002 0.00000 -0.00051 -0.00051 1.33376 D19 2.35204 0.00000 0.00000 -0.00091 -0.00091 2.35112 D20 1.95957 0.00002 0.00000 -0.00051 -0.00051 1.95906 D21 -0.04870 0.00001 0.00000 -0.00078 -0.00078 -0.04948 D22 -2.14748 0.00001 0.00000 -0.00092 -0.00092 -2.14839 D23 -2.79982 0.00001 0.00000 0.00026 0.00026 -2.79956 D24 -1.78204 -0.00001 0.00000 -0.00015 -0.00015 -1.78220 D25 -2.17451 0.00000 0.00000 0.00025 0.00025 -2.17426 D26 2.10041 -0.00001 0.00000 -0.00002 -0.00002 2.10038 D27 0.00163 0.00000 0.00000 -0.00015 -0.00015 0.00148 D28 0.58486 -0.00010 0.00000 -0.00256 -0.00256 0.58230 D29 -3.01520 -0.00001 0.00000 -0.00117 -0.00117 -3.01637 D30 -1.43168 -0.00001 0.00000 -0.00009 -0.00009 -1.43177 D31 -0.93275 -0.00002 0.00000 -0.00002 -0.00002 -0.93277 D32 -2.79924 -0.00004 0.00000 0.00073 0.00073 -2.79851 D33 -0.11611 0.00005 0.00000 0.00212 0.00212 -0.11399 D34 1.46741 0.00005 0.00000 0.00320 0.00320 1.47061 D35 1.96634 0.00004 0.00000 0.00327 0.00327 1.96961 D36 1.78180 0.00001 0.00000 0.00011 0.00011 1.78192 D37 2.79942 -0.00001 0.00000 -0.00028 -0.00028 2.79914 D38 0.00163 0.00000 0.00000 -0.00015 -0.00015 0.00148 D39 -2.09695 0.00000 0.00000 -0.00028 -0.00028 -2.09722 D40 2.17844 -0.00001 0.00000 -0.00059 -0.00059 2.17785 D41 -2.35239 0.00000 0.00000 0.00086 0.00086 -2.35153 D42 -1.33478 -0.00002 0.00000 0.00047 0.00047 -1.33431 D43 2.15062 -0.00001 0.00000 0.00060 0.00060 2.15121 D44 0.05204 -0.00001 0.00000 0.00047 0.00047 0.05251 D45 -1.95575 -0.00002 0.00000 0.00016 0.00016 -1.95560 D46 -0.00079 0.00000 0.00000 0.00007 0.00007 -0.00072 D47 -0.36356 -0.00001 0.00000 0.00006 0.00006 -0.36351 D48 -0.80240 -0.00002 0.00000 -0.00008 -0.00008 -0.80248 D49 -0.32203 -0.00001 0.00000 0.00008 0.00008 -0.32194 D50 1.43523 0.00002 0.00000 0.00150 0.00150 1.43673 D51 -2.15474 -0.00001 0.00000 -0.00037 -0.00037 -2.15511 D52 0.36051 0.00001 0.00000 0.00020 0.00020 0.36071 D53 -0.00226 0.00000 0.00000 0.00018 0.00018 -0.00208 D54 -0.44110 -0.00001 0.00000 0.00004 0.00004 -0.44106 D55 0.03928 0.00001 0.00000 0.00021 0.00021 0.03948 D56 1.79653 0.00003 0.00000 0.00162 0.00162 1.79815 D57 -1.79343 0.00000 0.00000 -0.00025 -0.00025 -1.79368 D58 0.31695 0.00001 0.00000 0.00032 0.00032 0.31727 D59 -0.04582 0.00000 0.00000 0.00030 0.00030 -0.04552 D60 -0.48465 -0.00001 0.00000 0.00016 0.00016 -0.48449 D61 -0.00428 0.00000 0.00000 0.00033 0.00033 -0.00395 D62 1.75297 0.00003 0.00000 0.00175 0.00175 1.75472 D63 -1.83699 0.00000 0.00000 -0.00012 -0.00012 -1.83712 D64 0.80014 0.00002 0.00000 0.00029 0.00029 0.80042 D65 0.43736 0.00001 0.00000 0.00027 0.00027 0.43764 D66 -0.00147 0.00000 0.00000 0.00013 0.00013 -0.00134 D67 0.47890 0.00002 0.00000 0.00030 0.00030 0.47920 D68 2.23615 0.00004 0.00000 0.00172 0.00172 2.23787 D69 -1.35381 0.00001 0.00000 -0.00016 -0.00016 -1.35397 D70 2.15299 0.00001 0.00000 0.00050 0.00050 2.15350 D71 1.79022 0.00000 0.00000 0.00048 0.00048 1.79071 D72 1.35139 -0.00001 0.00000 0.00034 0.00034 1.35173 D73 1.83176 0.00000 0.00000 0.00051 0.00051 1.83227 D74 -2.69418 0.00003 0.00000 0.00193 0.00193 -2.69225 D75 -0.00095 0.00000 0.00000 0.00006 0.00006 -0.00090 D76 -1.43703 -0.00001 0.00000 -0.00128 -0.00128 -1.43831 D77 -1.79981 -0.00002 0.00000 -0.00129 -0.00129 -1.80110 D78 -2.23864 -0.00004 0.00000 -0.00143 -0.00143 -2.24008 D79 -1.75827 -0.00002 0.00000 -0.00127 -0.00127 -1.75954 D80 -0.00102 0.00000 0.00000 0.00015 0.00015 -0.00087 D81 2.69221 -0.00003 0.00000 -0.00172 -0.00172 2.69049 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003251 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-1.952128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324236 0.702797 -0.285289 2 1 0 -1.875885 1.212563 -1.072956 3 6 0 -1.323968 -0.703421 -0.284817 4 1 0 -1.875510 -1.213947 -1.072066 5 6 0 -0.444363 1.436412 0.489968 6 1 0 -0.392908 2.515900 0.378024 7 1 0 -0.123227 1.068331 1.456933 8 6 0 -0.443565 -1.436089 0.490754 9 1 0 -0.122248 -1.067032 1.457299 10 1 0 -0.391788 -2.515674 0.379868 11 6 0 1.574163 0.693113 -0.231604 12 1 0 2.078004 1.233389 0.563694 13 1 0 1.467049 1.236808 -1.162556 14 6 0 1.573680 -0.692829 -0.233198 15 1 0 1.465373 -1.234208 -1.165372 16 1 0 2.077820 -1.235384 0.560348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088392 0.000000 3 C 1.406219 2.144009 0.000000 4 H 2.144021 2.426510 1.088391 0.000000 5 C 1.383254 2.131219 2.439853 3.393012 0.000000 6 H 2.143525 2.450154 3.416177 4.267625 1.086496 7 H 2.147412 3.081064 2.759453 3.830813 1.083344 8 C 2.439807 3.392947 1.383265 2.131249 2.872501 9 H 2.759291 3.830665 2.147397 3.081104 2.703095 10 H 3.416204 4.267668 2.143601 2.450313 3.953969 11 C 2.898912 3.588946 3.217499 4.030322 2.268834 12 H 3.546483 4.279288 4.005574 4.929041 2.531598 13 H 2.974228 3.344223 3.510654 4.145731 2.534595 14 C 3.216893 4.029295 2.898127 3.587781 3.021446 15 H 3.508341 4.142371 2.972799 3.342248 3.676881 16 H 4.005700 4.928683 3.545342 4.277155 3.674895 6 7 8 9 10 6 H 0.000000 7 H 1.825439 0.000000 8 C 3.953921 2.703375 0.000000 9 H 3.751732 2.135364 1.083355 0.000000 10 H 5.031574 3.751971 1.086499 1.825397 0.000000 11 C 2.750193 2.423444 3.021014 2.971248 3.812502 12 H 2.790110 2.381289 3.672838 3.306294 4.493233 13 H 2.732929 3.069053 3.678078 3.833691 4.462675 14 C 3.812742 2.972831 2.268439 2.423629 2.749850 15 H 4.460783 3.834295 2.535262 3.070324 2.734770 16 H 4.495539 3.309921 2.530317 2.381840 2.787594 11 12 13 14 15 11 C 0.000000 12 H 1.085474 0.000000 13 H 1.083397 1.831180 0.000000 14 C 1.385943 2.144691 2.144429 0.000000 15 H 2.144370 3.074739 2.471018 1.083406 0.000000 16 H 2.144752 2.468775 3.074601 1.085467 1.831175 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 -1.322805 0.702859 -0.289345 2 1 0 -1.871985 1.212653 -1.078718 3 6 0 -1.322621 -0.703359 -0.288863 4 1 0 -1.871756 -1.213857 -1.077810 5 6 0 -0.445290 1.436428 0.488625 6 1 0 -0.393425 2.515912 0.376833 7 1 0 -0.127168 1.068334 1.456581 8 6 0 -0.444664 -1.436073 0.489432 9 1 0 -0.126316 -1.067029 1.456964 10 1 0 -0.392609 -2.515662 0.378714 11 6 0 1.575414 0.693004 -0.226696 12 1 0 2.076825 1.233256 0.570153 13 1 0 1.471211 1.236699 -1.157979 14 6 0 1.574854 -0.692938 -0.228282 15 1 0 1.469399 -1.234317 -1.160783 16 1 0 2.076505 -1.235517 0.566823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3464646 3.4630417 2.2582071 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1091559792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -234.559727319 A.U. after 7 cycles Convg = 0.8555D-08 -V/T = 2.0102 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 0.000101190 0.000006269 -0.000078393 2 1 -0.000026421 -0.000032091 0.000001456 3 6 0.000099388 -0.000000926 -0.000077205 4 1 -0.000027339 0.000030661 0.000003667 5 6 -0.000223668 0.000064203 0.000130043 6 1 0.000041466 -0.000042087 0.000004728 7 1 0.000167633 -0.000037614 -0.000065489 8 6 -0.000219021 -0.000063021 0.000124160 9 1 0.000169121 0.000035156 -0.000070350 10 1 0.000038070 0.000043501 -0.000008180 11 6 -0.000070489 0.000136799 -0.000013392 12 1 -0.000034382 -0.000014166 0.000023010 13 1 0.000041858 -0.000057332 -0.000011807 14 6 -0.000071390 -0.000140725 0.000020127 15 1 0.000044642 0.000051028 -0.000007863 16 1 -0.000030657 0.000020344 0.000025486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223668 RMS 0.000080693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070503 RMS 0.000018552 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00999 0.00603 0.01021 0.01833 0.02323 Eigenvalues --- 0.02688 0.03028 0.03178 0.04386 0.04574 Eigenvalues --- 0.04612 0.04751 0.05344 0.05542 0.05565 Eigenvalues --- 0.05784 0.06098 0.06726 0.07647 0.08303 Eigenvalues --- 0.09189 0.09630 0.10026 0.11696 0.12897 Eigenvalues --- 0.13304 0.13314 0.16740 0.27777 0.27959 Eigenvalues --- 0.30135 0.30490 0.31207 0.31525 0.32100 Eigenvalues --- 0.32450 0.36669 0.36732 0.38132 0.39547 Eigenvalues --- 0.42206 0.48822 Eigenvectors required to have negative eigenvalues: R17 R10 R21 R13 R19 1 0.35591 0.34777 0.25327 0.24601 0.22739 R18 R7 R12 R11 R4 1 0.22693 0.22480 0.22366 0.22230 0.22147 RFO step: Lambda0=7.913255606D-08 Lambda=-1.70866712D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036516 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00000 0.00000 -0.00002 -0.00002 2.05675 R2 2.65737 -0.00002 0.00000 -0.00016 -0.00016 2.65721 R3 2.61397 0.00000 0.00000 -0.00001 -0.00001 2.61396 R4 5.47815 -0.00001 0.00000 -0.00224 -0.00224 5.47591 R5 2.05676 0.00000 0.00000 -0.00002 -0.00002 2.05674 R6 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R7 5.47667 -0.00001 0.00000 -0.00223 -0.00223 5.47444 R8 2.05318 -0.00002 0.00000 -0.00008 -0.00008 2.05310 R9 2.04722 0.00001 0.00000 -0.00006 -0.00006 2.04717 R10 4.28747 0.00001 0.00000 -0.00088 -0.00088 4.28659 R11 4.78403 0.00000 0.00000 -0.00054 -0.00054 4.78349 R12 4.78969 0.00003 0.00000 0.00065 0.00065 4.79034 R13 5.19711 -0.00002 0.00000 -0.00041 -0.00041 5.19670 R14 4.57964 -0.00007 0.00000 -0.00300 -0.00300 4.57664 R15 2.04724 0.00000 0.00000 -0.00006 -0.00006 2.04719 R16 2.05319 -0.00002 0.00000 -0.00008 -0.00008 2.05311 R17 4.28673 0.00001 0.00000 -0.00106 -0.00106 4.28567 R18 4.79095 0.00002 0.00000 0.00047 0.00047 4.79143 R19 4.78161 0.00000 0.00000 -0.00050 -0.00050 4.78111 R20 4.58000 -0.00007 0.00000 -0.00309 -0.00309 4.57691 R21 5.19646 -0.00002 0.00000 -0.00062 -0.00062 5.19584 R22 2.05125 -0.00001 0.00000 -0.00003 -0.00003 2.05122 R23 2.04732 -0.00002 0.00000 -0.00002 -0.00002 2.04731 R24 2.61905 0.00005 0.00000 0.00018 0.00018 2.61924 R25 2.04734 -0.00002 0.00000 -0.00001 -0.00001 2.04733 R26 2.05124 -0.00001 0.00000 -0.00003 -0.00003 2.05120 A1 2.05862 -0.00001 0.00000 -0.00002 -0.00002 2.05860 A2 2.07100 0.00001 0.00000 0.00036 0.00036 2.07136 A3 2.11967 0.00001 0.00000 0.00121 0.00121 2.12087 A4 2.12945 0.00000 0.00000 0.00006 0.00006 2.12951 A5 1.56726 0.00001 0.00000 0.00000 0.00000 1.56726 A6 2.05864 -0.00001 0.00000 -0.00001 -0.00001 2.05863 A7 2.12937 0.00001 0.00000 0.00005 0.00005 2.12941 A8 1.56734 0.00001 0.00000 0.00006 0.00006 1.56739 A9 2.07103 0.00001 0.00000 0.00037 0.00036 2.07140 A10 2.11913 0.00001 0.00000 0.00120 0.00120 2.12033 A11 2.09360 0.00001 0.00000 0.00013 0.00013 2.09373 A12 2.10437 0.00003 0.00000 0.00040 0.00040 2.10477 A13 2.22378 -0.00001 0.00000 -0.00066 -0.00066 2.22312 A14 1.64337 -0.00002 0.00000 -0.00073 -0.00073 1.64265 A15 1.99929 -0.00001 0.00000 0.00018 0.00018 1.99947 A16 1.60630 -0.00001 0.00000 0.00017 0.00017 1.60647 A17 1.54615 0.00000 0.00000 0.00035 0.00035 1.54650 A18 1.21473 -0.00004 0.00000 -0.00107 -0.00107 1.21366 A19 1.90884 -0.00005 0.00000 -0.00121 -0.00121 1.90763 A20 0.73965 0.00000 0.00000 -0.00003 -0.00003 0.73962 A21 2.10431 0.00003 0.00000 0.00038 0.00038 2.10469 A22 2.09371 0.00000 0.00000 0.00011 0.00011 2.09381 A23 1.64165 -0.00002 0.00000 -0.00056 -0.00056 1.64109 A24 2.22387 -0.00001 0.00000 -0.00060 -0.00060 2.22326 A25 1.99919 0.00000 0.00000 0.00018 0.00018 1.99938 A26 1.90960 -0.00005 0.00000 -0.00118 -0.00118 1.90842 A27 1.21631 -0.00005 0.00000 -0.00112 -0.00112 1.21519 A28 1.54737 0.00000 0.00000 0.00023 0.00023 1.54760 A29 1.60494 -0.00001 0.00000 0.00023 0.00023 1.60517 A30 0.73974 0.00000 0.00000 -0.00002 -0.00002 0.73972 A31 0.77670 0.00000 0.00000 0.00024 0.00024 0.77694 A32 0.81221 0.00001 0.00000 0.00051 0.00051 0.81272 A33 2.06689 0.00000 0.00000 0.00046 0.00046 2.06734 A34 1.45409 0.00000 0.00000 0.00053 0.00053 1.45462 A35 1.57377 -0.00001 0.00000 0.00000 0.00000 1.57377 A36 1.90463 -0.00001 0.00000 0.00006 0.00006 1.90469 A37 0.71051 0.00000 0.00000 0.00019 0.00019 0.71070 A38 1.40980 0.00000 0.00000 0.00009 0.00009 1.40988 A39 1.35630 0.00002 0.00000 0.00081 0.00081 1.35711 A40 2.29534 -0.00001 0.00000 0.00006 0.00006 2.29540 A41 1.30524 -0.00001 0.00000 0.00001 0.00001 1.30525 A42 2.03954 0.00002 0.00000 0.00104 0.00104 2.04058 A43 1.72681 0.00000 0.00000 -0.00018 -0.00018 1.72663 A44 2.01052 0.00002 0.00000 -0.00004 -0.00004 2.01048 A45 2.09294 0.00000 0.00000 -0.00028 -0.00028 2.09265 A46 2.09534 -0.00002 0.00000 -0.00010 -0.00010 2.09524 A47 0.81238 0.00001 0.00000 0.00051 0.00051 0.81289 A48 0.77690 0.00000 0.00000 0.00025 0.00025 0.77715 A49 1.57482 -0.00001 0.00000 -0.00006 -0.00006 1.57476 A50 1.45342 0.00000 0.00000 0.00063 0.00063 1.45405 A51 2.06640 0.00000 0.00000 0.00054 0.00054 2.06694 A52 1.90455 -0.00001 0.00000 0.00007 0.00007 1.90463 A53 0.71055 0.00000 0.00000 0.00022 0.00022 0.71077 A54 1.72525 0.00000 0.00000 -0.00007 -0.00007 1.72518 A55 2.04096 0.00002 0.00000 0.00102 0.00102 2.04199 A56 1.30560 -0.00001 0.00000 0.00002 0.00002 1.30562 A57 2.29546 -0.00001 0.00000 0.00009 0.00009 2.29554 A58 1.35833 0.00002 0.00000 0.00071 0.00071 1.35904 A59 1.40772 0.00000 0.00000 0.00027 0.00027 1.40798 A60 2.09523 -0.00002 0.00000 -0.00011 -0.00011 2.09512 A61 2.09305 0.00000 0.00000 -0.00032 -0.00032 2.09273 A62 2.01051 0.00002 0.00000 -0.00004 -0.00004 2.01047 D1 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D2 2.90388 0.00003 0.00000 0.00202 0.00202 2.90590 D3 2.19960 0.00001 0.00000 0.00150 0.00150 2.20109 D4 -2.90426 -0.00003 0.00000 -0.00197 -0.00197 -2.90622 D5 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00023 D6 -0.70454 -0.00002 0.00000 -0.00050 -0.00050 -0.70504 D7 -2.20042 -0.00001 0.00000 -0.00141 -0.00141 -2.20183 D8 0.70358 0.00002 0.00000 0.00058 0.00058 0.70416 D9 -0.00071 0.00000 0.00000 0.00006 0.00006 -0.00065 D10 0.11353 -0.00003 0.00000 -0.00162 -0.00162 0.11192 D11 2.79819 0.00005 0.00000 0.00021 0.00021 2.79840 D12 -1.97210 0.00000 0.00000 -0.00133 -0.00133 -1.97344 D13 -1.47064 -0.00002 0.00000 -0.00162 -0.00162 -1.47226 D14 3.01605 -0.00001 0.00000 0.00034 0.00034 3.01639 D15 -0.58247 0.00007 0.00000 0.00217 0.00217 -0.58031 D16 0.93041 0.00002 0.00000 0.00063 0.00063 0.93104 D17 1.43188 0.00001 0.00000 0.00034 0.00034 1.43222 D18 1.33376 0.00002 0.00000 -0.00009 -0.00009 1.33367 D19 2.35112 0.00001 0.00000 -0.00023 -0.00023 2.35089 D20 1.95906 0.00001 0.00000 -0.00042 -0.00042 1.95864 D21 -0.04948 -0.00001 0.00000 -0.00072 -0.00072 -0.05020 D22 -2.14839 0.00001 0.00000 -0.00059 -0.00059 -2.14898 D23 -2.79956 0.00001 0.00000 0.00037 0.00037 -2.79918 D24 -1.78220 0.00000 0.00000 0.00023 0.00023 -1.78196 D25 -2.17426 0.00000 0.00000 0.00004 0.00004 -2.17422 D26 2.10038 -0.00002 0.00000 -0.00026 -0.00026 2.10012 D27 0.00148 0.00000 0.00000 -0.00013 -0.00013 0.00135 D28 0.58230 -0.00007 0.00000 -0.00210 -0.00210 0.58019 D29 -3.01637 0.00001 0.00000 -0.00037 -0.00037 -3.01674 D30 -1.43177 -0.00001 0.00000 -0.00042 -0.00042 -1.43218 D31 -0.93277 -0.00002 0.00000 -0.00052 -0.00052 -0.93329 D32 -2.79851 -0.00004 0.00000 -0.00015 -0.00015 -2.79866 D33 -0.11399 0.00003 0.00000 0.00158 0.00158 -0.11241 D34 1.47061 0.00002 0.00000 0.00153 0.00153 1.47215 D35 1.96961 0.00000 0.00000 0.00144 0.00144 1.97104 D36 1.78192 0.00000 0.00000 -0.00027 -0.00027 1.78164 D37 2.79914 -0.00001 0.00000 -0.00037 -0.00037 2.79876 D38 0.00148 0.00000 0.00000 -0.00013 -0.00013 0.00135 D39 -2.09722 0.00001 0.00000 0.00002 0.00002 -2.09720 D40 2.17785 -0.00001 0.00000 -0.00034 -0.00034 2.17751 D41 -2.35153 -0.00001 0.00000 0.00023 0.00023 -2.35130 D42 -1.33431 -0.00001 0.00000 0.00013 0.00013 -1.33418 D43 2.15121 -0.00001 0.00000 0.00037 0.00037 2.15159 D44 0.05251 0.00001 0.00000 0.00052 0.00052 0.05304 D45 -1.95560 -0.00001 0.00000 0.00016 0.00016 -1.95543 D46 -0.00072 0.00000 0.00000 0.00006 0.00006 -0.00065 D47 -0.36351 0.00000 0.00000 -0.00021 -0.00021 -0.36372 D48 -0.80248 -0.00001 0.00000 -0.00046 -0.00046 -0.80294 D49 -0.32194 0.00000 0.00000 -0.00028 -0.00028 -0.32222 D50 1.43673 0.00000 0.00000 0.00076 0.00076 1.43749 D51 -2.15511 0.00000 0.00000 -0.00043 -0.00043 -2.15554 D52 0.36071 0.00001 0.00000 0.00043 0.00043 0.36114 D53 -0.00208 0.00000 0.00000 0.00015 0.00015 -0.00193 D54 -0.44106 -0.00001 0.00000 -0.00009 -0.00009 -0.44115 D55 0.03948 0.00000 0.00000 0.00009 0.00009 0.03957 D56 1.79815 0.00000 0.00000 0.00113 0.00113 1.79928 D57 -1.79368 0.00001 0.00000 -0.00007 -0.00007 -1.79375 D58 0.31727 0.00001 0.00000 0.00063 0.00063 0.31790 D59 -0.04552 0.00000 0.00000 0.00035 0.00035 -0.04517 D60 -0.48449 -0.00001 0.00000 0.00011 0.00011 -0.48438 D61 -0.00395 0.00000 0.00000 0.00029 0.00029 -0.00367 D62 1.75472 0.00001 0.00000 0.00133 0.00133 1.75604 D63 -1.83712 0.00001 0.00000 0.00013 0.00013 -1.83698 D64 0.80042 0.00001 0.00000 0.00061 0.00061 0.80103 D65 0.43764 0.00001 0.00000 0.00033 0.00033 0.43797 D66 -0.00134 0.00000 0.00000 0.00009 0.00009 -0.00125 D67 0.47920 0.00001 0.00000 0.00027 0.00027 0.47947 D68 2.23787 0.00001 0.00000 0.00131 0.00131 2.23918 D69 -1.35397 0.00002 0.00000 0.00012 0.00012 -1.35385 D70 2.15350 0.00000 0.00000 0.00051 0.00051 2.15400 D71 1.79071 -0.00001 0.00000 0.00023 0.00023 1.79094 D72 1.35173 -0.00002 0.00000 -0.00001 -0.00001 1.35172 D73 1.83227 -0.00001 0.00000 0.00017 0.00017 1.83244 D74 -2.69225 -0.00001 0.00000 0.00121 0.00121 -2.69104 D75 -0.00090 0.00000 0.00000 0.00002 0.00002 -0.00088 D76 -1.43831 0.00000 0.00000 -0.00056 -0.00056 -1.43887 D77 -1.80110 0.00000 0.00000 -0.00083 -0.00083 -1.80193 D78 -2.24008 -0.00001 0.00000 -0.00107 -0.00107 -2.24115 D79 -1.75954 0.00000 0.00000 -0.00090 -0.00090 -1.76043 D80 -0.00087 0.00000 0.00000 0.00015 0.00015 -0.00072 D81 2.69049 0.00001 0.00000 -0.00105 -0.00105 2.68944 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-8.148457D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4062 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3833 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8989 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,8) 1.3833 -DE/DX = 0.0 ! ! R7 R(3,14) 2.8981 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0865 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0833 -DE/DX = 0.0 ! ! R10 R(5,11) 2.2688 -DE/DX = 0.0 ! ! R11 R(5,12) 2.5316 -DE/DX = 0.0 ! ! R12 R(5,13) 2.5346 -DE/DX = 0.0 ! ! R13 R(6,11) 2.7502 -DE/DX = 0.0 ! ! R14 R(7,11) 2.4234 -DE/DX = -0.0001 ! ! R15 R(8,9) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0865 -DE/DX = 0.0 ! ! R17 R(8,14) 2.2684 -DE/DX = 0.0 ! ! R18 R(8,15) 2.5353 -DE/DX = 0.0 ! ! R19 R(8,16) 2.5303 -DE/DX = 0.0 ! ! R20 R(9,14) 2.4236 -DE/DX = -0.0001 ! ! R21 R(10,14) 2.7499 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0855 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3859 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9503 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6595 -DE/DX = 0.0 ! ! A3 A(2,1,11) 121.448 -DE/DX = 0.0 ! ! A4 A(3,1,5) 122.0085 -DE/DX = 0.0 ! ! A5 A(3,1,11) 89.7973 -DE/DX = 0.0 ! ! A6 A(1,3,4) 117.9515 -DE/DX = 0.0 ! ! A7 A(1,3,8) 122.0037 -DE/DX = 0.0 ! ! A8 A(1,3,14) 89.8019 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.6614 -DE/DX = 0.0 ! ! A10 A(4,3,14) 121.4171 -DE/DX = 0.0 ! ! A11 A(1,5,6) 119.9545 -DE/DX = 0.0 ! ! A12 A(1,5,7) 120.5715 -DE/DX = 0.0 ! ! A13 A(1,5,12) 127.4133 -DE/DX = 0.0 ! ! A14 A(1,5,13) 94.1584 -DE/DX = 0.0 ! ! A15 A(6,5,7) 114.5507 -DE/DX = 0.0 ! ! A16 A(6,5,12) 92.034 -DE/DX = 0.0 ! ! A17 A(6,5,13) 88.5877 -DE/DX = 0.0 ! ! A18 A(7,5,12) 69.5988 -DE/DX = 0.0 ! ! A19 A(7,5,13) 109.3686 -DE/DX = -0.0001 ! ! A20 A(12,5,13) 42.3786 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.5682 -DE/DX = 0.0 ! ! A22 A(3,8,10) 119.9605 -DE/DX = 0.0 ! ! A23 A(3,8,15) 94.0598 -DE/DX = 0.0 ! ! A24 A(3,8,16) 127.4182 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.5454 -DE/DX = 0.0 ! ! A26 A(9,8,15) 109.4118 -DE/DX = -0.0001 ! ! A27 A(9,8,16) 69.6895 -DE/DX = 0.0 ! ! A28 A(10,8,15) 88.6576 -DE/DX = 0.0 ! ! A29 A(10,8,16) 91.9562 -DE/DX = 0.0 ! ! A30 A(15,8,16) 42.3838 -DE/DX = 0.0 ! ! A31 A(1,11,6) 44.5016 -DE/DX = 0.0 ! ! A32 A(1,11,7) 46.5364 -DE/DX = 0.0 ! ! A33 A(1,11,12) 118.4239 -DE/DX = 0.0 ! ! A34 A(1,11,13) 83.3133 -DE/DX = 0.0 ! ! A35 A(1,11,14) 90.1702 -DE/DX = 0.0 ! ! A36 A(5,11,14) 109.1273 -DE/DX = 0.0 ! ! A37 A(6,11,7) 40.7094 -DE/DX = 0.0 ! ! A38 A(6,11,12) 80.7754 -DE/DX = 0.0 ! ! A39 A(6,11,13) 77.7104 -DE/DX = 0.0 ! ! A40 A(6,11,14) 131.513 -DE/DX = 0.0 ! ! A41 A(7,11,12) 74.7845 -DE/DX = 0.0 ! ! A42 A(7,11,13) 116.8569 -DE/DX = 0.0 ! ! A43 A(7,11,14) 98.9392 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.1942 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9165 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.0542 -DE/DX = 0.0 ! ! A47 A(3,14,9) 46.546 -DE/DX = 0.0 ! ! A48 A(3,14,10) 44.5133 -DE/DX = 0.0 ! ! A49 A(3,14,11) 90.2305 -DE/DX = 0.0 ! ! A50 A(3,14,15) 83.275 -DE/DX = 0.0 ! ! A51 A(3,14,16) 118.396 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.1229 -DE/DX = 0.0 ! ! A53 A(9,14,10) 40.7117 -DE/DX = 0.0 ! ! A54 A(9,14,11) 98.8495 -DE/DX = 0.0 ! ! A55 A(9,14,15) 116.9387 -DE/DX = 0.0 ! ! A56 A(9,14,16) 74.8052 -DE/DX = 0.0 ! ! A57 A(10,14,11) 131.52 -DE/DX = 0.0 ! ! A58 A(10,14,15) 77.8264 -DE/DX = 0.0 ! ! A59 A(10,14,16) 80.6562 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.048 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9228 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.1935 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0069 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 166.3801 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 126.0276 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -166.4016 -DE/DX = 0.0 ! ! D5 D(5,1,3,8) -0.0146 -DE/DX = 0.0 ! ! D6 D(5,1,3,14) -40.3672 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) -126.0748 -DE/DX = 0.0 ! ! D8 D(11,1,3,8) 40.3121 -DE/DX = 0.0 ! ! D9 D(11,1,3,14) -0.0404 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 6.505 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 160.3246 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) -112.9932 -DE/DX = 0.0 ! ! D13 D(2,1,5,13) -84.2616 -DE/DX = 0.0 ! ! D14 D(3,1,5,6) 172.807 -DE/DX = 0.0 ! ! D15 D(3,1,5,7) -33.3733 -DE/DX = 0.0001 ! ! D16 D(3,1,5,12) 53.3088 -DE/DX = 0.0 ! ! D17 D(3,1,5,13) 82.0404 -DE/DX = 0.0 ! ! D18 D(2,1,11,6) 76.4188 -DE/DX = 0.0 ! ! D19 D(2,1,11,7) 134.7094 -DE/DX = 0.0 ! ! D20 D(2,1,11,12) 112.2459 -DE/DX = 0.0 ! ! D21 D(2,1,11,13) -2.8352 -DE/DX = 0.0 ! ! D22 D(2,1,11,14) -123.0937 -DE/DX = 0.0 ! ! D23 D(3,1,11,6) -160.4029 -DE/DX = 0.0 ! ! D24 D(3,1,11,7) -102.1123 -DE/DX = 0.0 ! ! D25 D(3,1,11,12) -124.5759 -DE/DX = 0.0 ! ! D26 D(3,1,11,13) 120.3431 -DE/DX = 0.0 ! ! D27 D(3,1,11,14) 0.0845 -DE/DX = 0.0 ! ! D28 D(1,3,8,9) 33.3631 -DE/DX = -0.0001 ! ! D29 D(1,3,8,10) -172.825 -DE/DX = 0.0 ! ! D30 D(1,3,8,15) -82.0341 -DE/DX = 0.0 ! ! D31 D(1,3,8,16) -53.444 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) -160.3428 -DE/DX = 0.0 ! ! D33 D(4,3,8,10) -6.531 -DE/DX = 0.0 ! ! D34 D(4,3,8,15) 84.2599 -DE/DX = 0.0 ! ! D35 D(4,3,8,16) 112.8501 -DE/DX = 0.0 ! ! D36 D(1,3,14,9) 102.0962 -DE/DX = 0.0 ! ! D37 D(1,3,14,10) 160.3788 -DE/DX = 0.0 ! ! D38 D(1,3,14,11) 0.0846 -DE/DX = 0.0 ! ! D39 D(1,3,14,15) -120.1621 -DE/DX = 0.0 ! ! D40 D(1,3,14,16) 124.7818 -DE/DX = 0.0 ! ! D41 D(4,3,14,9) -134.7329 -DE/DX = 0.0 ! ! D42 D(4,3,14,10) -76.4504 -DE/DX = 0.0 ! ! D43 D(4,3,14,11) 123.2554 -DE/DX = 0.0 ! ! D44 D(4,3,14,15) 3.0088 -DE/DX = 0.0 ! ! D45 D(4,3,14,16) -112.0474 -DE/DX = 0.0 ! ! D46 D(1,11,14,3) -0.041 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) -20.8273 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) -45.9789 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) -18.446 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) 82.3184 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) -123.4785 -DE/DX = 0.0 ! ! D52 D(5,11,14,3) 20.6672 -DE/DX = 0.0 ! ! D53 D(5,11,14,8) -0.1191 -DE/DX = 0.0 ! ! D54 D(5,11,14,9) -25.2708 -DE/DX = 0.0 ! ! D55 D(5,11,14,10) 2.2622 -DE/DX = 0.0 ! ! D56 D(5,11,14,15) 103.0266 -DE/DX = 0.0 ! ! D57 D(5,11,14,16) -102.7703 -DE/DX = 0.0 ! ! D58 D(6,11,14,3) 18.1785 -DE/DX = 0.0 ! ! D59 D(6,11,14,8) -2.6078 -DE/DX = 0.0 ! ! D60 D(6,11,14,9) -27.7595 -DE/DX = 0.0 ! ! D61 D(6,11,14,10) -0.2265 -DE/DX = 0.0 ! ! D62 D(6,11,14,15) 100.5379 -DE/DX = 0.0 ! ! D63 D(6,11,14,16) -105.259 -DE/DX = 0.0 ! ! D64 D(7,11,14,3) 45.861 -DE/DX = 0.0 ! ! D65 D(7,11,14,8) 25.0747 -DE/DX = 0.0 ! ! D66 D(7,11,14,9) -0.077 -DE/DX = 0.0 ! ! D67 D(7,11,14,10) 27.456 -DE/DX = 0.0 ! ! D68 D(7,11,14,15) 128.2204 -DE/DX = 0.0 ! ! D69 D(7,11,14,16) -77.5765 -DE/DX = 0.0 ! ! D70 D(12,11,14,3) 123.3862 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) 102.5999 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) 77.4483 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) 104.9812 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) -154.2544 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0513 -DE/DX = 0.0 ! ! D76 D(13,11,14,3) -82.409 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) -103.1953 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) -128.347 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) -100.814 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0496 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) 154.1535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324236 0.702797 -0.285289 2 1 0 -1.875885 1.212563 -1.072956 3 6 0 -1.323968 -0.703421 -0.284817 4 1 0 -1.875510 -1.213947 -1.072066 5 6 0 -0.444363 1.436412 0.489968 6 1 0 -0.392908 2.515900 0.378024 7 1 0 -0.123227 1.068331 1.456933 8 6 0 -0.443565 -1.436089 0.490754 9 1 0 -0.122248 -1.067032 1.457299 10 1 0 -0.391788 -2.515674 0.379868 11 6 0 1.574163 0.693113 -0.231604 12 1 0 2.078004 1.233389 0.563694 13 1 0 1.467049 1.236808 -1.162556 14 6 0 1.573680 -0.692829 -0.233198 15 1 0 1.465373 -1.234208 -1.165372 16 1 0 2.077820 -1.235384 0.560348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088392 0.000000 3 C 1.406219 2.144009 0.000000 4 H 2.144021 2.426510 1.088391 0.000000 5 C 1.383254 2.131219 2.439853 3.393012 0.000000 6 H 2.143525 2.450154 3.416177 4.267625 1.086496 7 H 2.147412 3.081064 2.759453 3.830813 1.083344 8 C 2.439807 3.392947 1.383265 2.131249 2.872501 9 H 2.759291 3.830665 2.147397 3.081104 2.703095 10 H 3.416204 4.267668 2.143601 2.450313 3.953969 11 C 2.898912 3.588946 3.217499 4.030322 2.268834 12 H 3.546483 4.279288 4.005574 4.929041 2.531598 13 H 2.974228 3.344223 3.510654 4.145731 2.534595 14 C 3.216893 4.029295 2.898127 3.587781 3.021446 15 H 3.508341 4.142371 2.972799 3.342248 3.676881 16 H 4.005700 4.928683 3.545342 4.277155 3.674895 6 7 8 9 10 6 H 0.000000 7 H 1.825439 0.000000 8 C 3.953921 2.703375 0.000000 9 H 3.751732 2.135364 1.083355 0.000000 10 H 5.031574 3.751971 1.086499 1.825397 0.000000 11 C 2.750193 2.423444 3.021014 2.971248 3.812502 12 H 2.790110 2.381289 3.672838 3.306294 4.493233 13 H 2.732929 3.069053 3.678078 3.833691 4.462675 14 C 3.812742 2.972831 2.268439 2.423629 2.749850 15 H 4.460783 3.834295 2.535262 3.070324 2.734770 16 H 4.495539 3.309921 2.530317 2.381840 2.787594 11 12 13 14 15 11 C 0.000000 12 H 1.085474 0.000000 13 H 1.083397 1.831180 0.000000 14 C 1.385943 2.144691 2.144429 0.000000 15 H 2.144370 3.074739 2.471018 1.083406 0.000000 16 H 2.144752 2.468775 3.074601 1.085467 1.831175 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 -1.322805 0.702859 -0.289345 2 1 0 -1.871985 1.212653 -1.078718 3 6 0 -1.322621 -0.703359 -0.288863 4 1 0 -1.871756 -1.213857 -1.077810 5 6 0 -0.445290 1.436428 0.488625 6 1 0 -0.393425 2.515912 0.376833 7 1 0 -0.127168 1.068334 1.456581 8 6 0 -0.444664 -1.436073 0.489432 9 1 0 -0.126316 -1.067029 1.456964 10 1 0 -0.392609 -2.515662 0.378714 11 6 0 1.575414 0.693004 -0.226696 12 1 0 2.076825 1.233256 0.570153 13 1 0 1.471211 1.236699 -1.157979 14 6 0 1.574854 -0.692938 -0.228282 15 1 0 1.469399 -1.234317 -1.160783 16 1 0 2.076505 -1.235517 0.566823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3464646 3.4630417 2.2582071 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18570 -10.18568 -10.18152 -10.18093 -10.17599 Alpha occ. eigenvalues -- -10.17548 -0.80082 -0.73987 -0.71101 -0.61700 Alpha occ. eigenvalues -- -0.57552 -0.51405 -0.48449 -0.45791 -0.42118 Alpha occ. eigenvalues -- -0.40104 -0.39902 -0.36033 -0.34962 -0.33633 Alpha occ. eigenvalues -- -0.33586 -0.22197 -0.21977 Alpha virt. eigenvalues -- -0.00944 0.01831 0.09590 0.11010 0.12373 Alpha virt. eigenvalues -- 0.14388 0.14690 0.15213 0.17271 0.20384 Alpha virt. eigenvalues -- 0.20575 0.23994 0.24973 0.29098 0.32221 Alpha virt. eigenvalues -- 0.36292 0.42975 0.46040 0.49877 0.51924 Alpha virt. eigenvalues -- 0.55313 0.57563 0.57772 0.61238 0.62267 Alpha virt. eigenvalues -- 0.64240 0.65573 0.66625 0.67344 0.72511 Alpha virt. eigenvalues -- 0.74139 0.79772 0.83519 0.84235 0.84537 Alpha virt. eigenvalues -- 0.85267 0.85920 0.87549 0.92318 0.93561 Alpha virt. eigenvalues -- 0.94449 0.96570 0.99251 1.04191 1.05144 Alpha virt. eigenvalues -- 1.09779 1.12872 1.22306 1.26669 1.31159 Alpha virt. eigenvalues -- 1.35358 1.39615 1.44375 1.47216 1.51834 Alpha virt. eigenvalues -- 1.57906 1.59847 1.66586 1.77829 1.81812 Alpha virt. eigenvalues -- 1.84335 1.89717 1.89869 1.91539 1.93641 Alpha virt. eigenvalues -- 1.98075 1.98492 2.02434 2.03354 2.04998 Alpha virt. eigenvalues -- 2.10798 2.14471 2.18584 2.19298 2.22201 Alpha virt. eigenvalues -- 2.22720 2.34905 2.35277 2.37788 2.37814 Alpha virt. eigenvalues -- 2.42250 2.44208 2.44659 2.46085 2.47761 Alpha virt. eigenvalues -- 2.50364 2.53723 2.54226 2.58661 2.60592 Alpha virt. eigenvalues -- 2.60743 2.67988 2.72195 2.74640 2.76659 Alpha virt. eigenvalues -- 2.79342 2.86573 2.93013 2.93559 3.02618 Alpha virt. eigenvalues -- 3.14804 3.20452 3.24215 3.29054 3.35178 Alpha virt. eigenvalues -- 3.35697 3.45495 3.49376 3.53247 3.70083 Alpha virt. eigenvalues -- 3.77324 4.16998 4.34394 4.39493 4.45128 Alpha virt. eigenvalues -- 4.66309 4.75599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759541 0.379941 0.538862 -0.043395 0.561598 -0.027138 2 H 0.379941 0.647679 -0.043399 -0.008684 -0.057854 -0.008177 3 C 0.538862 -0.043399 4.759553 0.379939 -0.048615 0.005870 4 H -0.043395 -0.008684 0.379939 0.647674 0.006473 -0.000167 5 C 0.561598 -0.057854 -0.048615 0.006473 4.984742 0.372307 6 H -0.027138 -0.008177 0.005870 -0.000167 0.372307 0.609453 7 H -0.029755 0.005583 -0.013855 -0.000002 0.383748 -0.044615 8 C -0.048623 0.006473 0.561586 -0.057857 -0.028463 0.000339 9 H -0.013862 -0.000002 -0.029752 0.005584 0.005044 -0.000078 10 H 0.005871 -0.000167 -0.027137 -0.008174 0.000339 -0.000009 11 C -0.013685 0.000550 -0.022053 -0.000083 0.092623 -0.005074 12 H 0.000212 -0.000049 0.000573 0.000006 -0.008379 0.000441 13 H -0.002624 0.000448 0.000387 -0.000007 -0.007099 -0.000959 14 C -0.022063 -0.000083 -0.013714 0.000547 -0.014108 0.001016 15 H 0.000388 -0.000007 -0.002613 0.000452 0.000633 -0.000026 16 H 0.000573 0.000006 0.000207 -0.000049 0.000863 -0.000027 7 8 9 10 11 12 1 C -0.029755 -0.048623 -0.013862 0.005871 -0.013685 0.000212 2 H 0.005583 0.006473 -0.000002 -0.000167 0.000550 -0.000049 3 C -0.013855 0.561586 -0.029752 -0.027137 -0.022053 0.000573 4 H -0.000002 -0.057857 0.005584 -0.008174 -0.000083 0.000006 5 C 0.383748 -0.028463 0.005044 0.000339 0.092623 -0.008379 6 H -0.044615 0.000339 -0.000078 -0.000009 -0.005074 0.000441 7 H 0.597271 0.005041 0.003996 -0.000078 -0.013220 -0.003433 8 C 0.005041 4.984748 0.383746 0.372293 -0.014126 0.000856 9 H 0.003996 0.383746 0.597314 -0.044622 -0.006498 0.000507 10 H -0.000078 0.372293 -0.044622 0.609458 0.001017 -0.000028 11 C -0.013220 -0.014126 -0.006498 0.001017 4.926934 0.387403 12 H -0.003433 0.000856 0.000507 -0.000028 0.387403 0.603639 13 H 0.000922 0.000638 -0.000007 -0.000026 0.393074 -0.044009 14 C -0.006477 0.092696 -0.013240 -0.005074 0.562022 -0.038286 15 H -0.000007 -0.007108 0.000930 -0.000956 -0.034465 0.005056 16 H 0.000501 -0.008404 -0.003436 0.000438 -0.038273 -0.009191 13 14 15 16 1 C -0.002624 -0.022063 0.000388 0.000573 2 H 0.000448 -0.000083 -0.000007 0.000006 3 C 0.000387 -0.013714 -0.002613 0.000207 4 H -0.000007 0.000547 0.000452 -0.000049 5 C -0.007099 -0.014108 0.000633 0.000863 6 H -0.000959 0.001016 -0.000026 -0.000027 7 H 0.000922 -0.006477 -0.000007 0.000501 8 C 0.000638 0.092696 -0.007108 -0.008404 9 H -0.000007 -0.013240 0.000930 -0.003436 10 H -0.000026 -0.005074 -0.000956 0.000438 11 C 0.393074 0.562022 -0.034465 -0.038273 12 H -0.044009 -0.038286 0.005056 -0.009191 13 H 0.585470 -0.034460 -0.008922 0.005052 14 C -0.034460 4.926839 0.393047 0.387410 15 H -0.008922 0.393047 0.585525 -0.044004 16 H 0.005052 0.387410 -0.044004 0.603567 Mulliken atomic charges: 1 1 C -0.045840 2 H 0.077743 3 C -0.045839 4 H 0.077742 5 C -0.243851 6 H 0.096843 7 H 0.114380 8 C -0.243835 9 H 0.114376 10 H 0.096852 11 C -0.216147 12 H 0.104681 13 H 0.112122 14 C -0.216072 15 H 0.112077 16 H 0.104768 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031902 3 C 0.031903 5 C -0.032628 8 C -0.032607 11 C 0.000656 14 C 0.000773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 614.4927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3934 Y= -0.0006 Z= 0.0167 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5625 YY= -35.6616 ZZ= -36.7456 XY= -0.0002 XZ= 2.5259 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9059 YY= 1.9950 ZZ= 0.9109 XY= -0.0002 XZ= 2.5259 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5405 YYY= -0.0020 ZZZ= 0.2148 XYY= 1.0740 XXY= -0.0044 XXZ= -1.8198 XZZ= 1.1519 YZZ= 0.0017 YYZ= -1.1210 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.0231 YYYY= -313.9615 ZZZZ= -102.9491 XXXY= -0.0030 XXXZ= 16.3587 YYYX= -0.0023 YYYZ= -0.0197 ZZZX= 2.6331 ZZZY= 0.0079 XXYY= -122.2351 XXZZ= -82.8454 YYZZ= -72.0268 XXYZ= -0.0030 YYXZ= 4.0502 ZZXY= 0.0030 N-N= 2.241091559792D+02 E-N=-9.903909749800D+02 KE= 2.321853398560D+02 1|1|UNPC-CHWS-282|FTS|RB3LYP|6-31G(d,p)|C6H10|AM5310|30-Nov-2012|0||# opt=(ts,modredundant) rb3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|C,-1.3242359849,0.7027972778,-0.2852894663|H,-1.87588547 92,1.2125633942,-1.0729562555|C,-1.3239679732,-0.7034213758,-0.2848174 171|H,-1.8755103125,-1.2139465539,-1.0720659881|C,-0.4443631938,1.4364 120911,0.4899679948|H,-0.3929077469,2.5159001087,0.3780237053|H,-0.123 227211,1.0683314343,1.4569331095|C,-0.4435645722,-1.4360887411,0.49075 39716|H,-0.122247768,-1.0670319533,1.4572993547|H,-0.3917881547,-2.515 6736896,0.3798675493|C,1.5741626821,0.6931132043,-0.2316041273|H,2.078 0041366,1.2333893936,0.5636943286|H,1.4670486567,1.2368079521,-1.16255 63152|C,1.5736797684,-0.6928290312,-0.2331981251|H,1.4653732548,-1.234 207857,-1.1653716644|H,2.0778198978,-1.2353836542,0.5603483452||Versio n=EM64W-G09RevC.01|State=1-A|HF=-234.5597273|RMSD=8.555e-009|RMSF=8.06 9e-005|Dipole=0.154795,-0.0002291,0.0060953|Quadrupole=-2.148845,1.483 2202,0.6656248,-0.0003957,1.8866763,-0.0006169|PG=C01 [X(C6H10)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 9 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 13:10:11 2012.