Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38442/Gau-6428.inp -scrdir=/home/scan-user-1/run/38442/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 6429. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: EM64L-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5156022.cx1/rwf ------------------------------------------------------------------ # opt=(modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------------ 1/11=1,14=-1,18=120,19=15,26=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=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 H 8 B10 6 A9 4 D8 0 C 8 B11 6 A10 4 D9 0 C 12 B12 8 A11 6 D10 0 H 12 B13 8 A12 6 D11 0 H 13 B14 12 A13 8 D12 0 H 13 B15 12 A14 8 D13 0 Variables: B1 1.10073 B2 1.09888 B3 1.38177 B4 1.10182 B5 1.3974 B6 1.10184 B7 1.38201 B8 1.09887 B9 1.10073 B10 2.39038 B11 2.11872 B12 1.38289 B13 1.0996 B14 1.09959 B15 1.10019 A1 114.75678 A2 119.99938 A3 119.63737 A4 121.18765 A5 118.39675 A6 121.19026 A7 119.98941 A8 121.24064 A9 126.58937 A10 99.36176 A11 109.94388 A12 90.8741 A13 120.01404 A14 119.99008 D1 157.79402 D2 -0.6584 D3 169.07116 D4 -169.90319 D5 -0.02804 D6 -169.05107 D7 34.68322 D8 -56.33604 D9 -59.75132 D10 51.83825 D11 -70.67596 D12 -103.17595 D13 102.26801 The following ModRedundant input section has been read: B 8 12 F B 1 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0989 estimate D2E/DX2 ! ! R3 R(1,4) 1.3818 estimate D2E/DX2 ! ! R4 R(1,13) 2.1198 Frozen ! ! R5 R(1,15) 2.4023 estimate D2E/DX2 ! ! R6 R(1,16) 2.391 estimate D2E/DX2 ! ! R7 R(2,13) 2.3687 estimate D2E/DX2 ! ! R8 R(3,13) 2.5769 estimate D2E/DX2 ! ! R9 R(4,5) 1.1018 estimate D2E/DX2 ! ! R10 R(4,6) 1.3974 estimate D2E/DX2 ! ! R11 R(4,13) 2.7117 estimate D2E/DX2 ! ! R12 R(6,7) 1.1018 estimate D2E/DX2 ! ! R13 R(6,8) 1.382 estimate D2E/DX2 ! ! R14 R(6,12) 2.7114 estimate D2E/DX2 ! ! R15 R(8,9) 1.0989 estimate D2E/DX2 ! ! R16 R(8,10) 1.1007 estimate D2E/DX2 ! ! R17 R(8,11) 2.3904 estimate D2E/DX2 ! ! R18 R(8,12) 2.1187 Frozen ! ! R19 R(8,14) 2.4019 estimate D2E/DX2 ! ! R20 R(9,12) 2.5755 estimate D2E/DX2 ! ! R21 R(10,12) 2.3688 estimate D2E/DX2 ! ! R22 R(11,12) 1.1002 estimate D2E/DX2 ! ! R23 R(12,13) 1.3829 estimate D2E/DX2 ! ! R24 R(12,14) 1.0996 estimate D2E/DX2 ! ! R25 R(13,15) 1.0996 estimate D2E/DX2 ! ! R26 R(13,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7568 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.247 estimate D2E/DX2 ! ! A3 A(2,1,15) 115.42 estimate D2E/DX2 ! ! A4 A(2,1,16) 72.6629 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.9994 estimate D2E/DX2 ! ! A6 A(3,1,15) 84.7164 estimate D2E/DX2 ! ! A7 A(3,1,16) 88.3529 estimate D2E/DX2 ! ! A8 A(4,1,15) 89.714 estimate D2E/DX2 ! ! A9 A(4,1,16) 126.5559 estimate D2E/DX2 ! ! A10 A(15,1,16) 45.6193 estimate D2E/DX2 ! ! A11 A(1,4,5) 119.6374 estimate D2E/DX2 ! ! A12 A(1,4,6) 121.1877 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.3961 estimate D2E/DX2 ! ! A14 A(5,4,13) 122.9426 estimate D2E/DX2 ! ! A15 A(6,4,13) 89.8342 estimate D2E/DX2 ! ! A16 A(4,6,7) 118.3967 estimate D2E/DX2 ! ! A17 A(4,6,8) 121.1903 estimate D2E/DX2 ! ! A18 A(4,6,12) 89.8591 estimate D2E/DX2 ! ! A19 A(7,6,8) 119.6375 estimate D2E/DX2 ! ! A20 A(7,6,12) 122.9644 estimate D2E/DX2 ! ! A21 A(6,8,9) 119.9894 estimate D2E/DX2 ! ! A22 A(6,8,10) 121.2406 estimate D2E/DX2 ! ! A23 A(6,8,11) 126.5894 estimate D2E/DX2 ! ! A24 A(6,8,14) 89.7231 estimate D2E/DX2 ! ! A25 A(9,8,10) 114.7501 estimate D2E/DX2 ! ! A26 A(9,8,11) 88.3151 estimate D2E/DX2 ! ! A27 A(9,8,14) 84.6916 estimate D2E/DX2 ! ! A28 A(10,8,11) 72.7265 estimate D2E/DX2 ! ! A29 A(10,8,14) 115.4896 estimate D2E/DX2 ! ! A30 A(11,8,14) 45.6279 estimate D2E/DX2 ! ! A31 A(6,12,9) 47.979 estimate D2E/DX2 ! ! A32 A(6,12,10) 49.9626 estimate D2E/DX2 ! ! A33 A(6,12,11) 120.1919 estimate D2E/DX2 ! ! A34 A(6,12,13) 90.1554 estimate D2E/DX2 ! ! A35 A(6,12,14) 81.1866 estimate D2E/DX2 ! ! A36 A(8,12,13) 109.9439 estimate D2E/DX2 ! ! A37 A(9,12,10) 43.7608 estimate D2E/DX2 ! ! A38 A(9,12,11) 79.0497 estimate D2E/DX2 ! ! A39 A(9,12,13) 134.5414 estimate D2E/DX2 ! ! A40 A(9,12,14) 76.1706 estimate D2E/DX2 ! ! A41 A(10,12,11) 73.7478 estimate D2E/DX2 ! ! A42 A(10,12,13) 98.6443 estimate D2E/DX2 ! ! A43 A(10,12,14) 117.8778 estimate D2E/DX2 ! ! A44 A(11,12,13) 119.9867 estimate D2E/DX2 ! ! A45 A(11,12,14) 115.2831 estimate D2E/DX2 ! ! A46 A(13,12,14) 120.0007 estimate D2E/DX2 ! ! A47 A(1,13,12) 109.9442 estimate D2E/DX2 ! ! A48 A(2,13,3) 43.7464 estimate D2E/DX2 ! ! A49 A(2,13,4) 49.9545 estimate D2E/DX2 ! ! A50 A(2,13,12) 98.6523 estimate D2E/DX2 ! ! A51 A(2,13,15) 117.8406 estimate D2E/DX2 ! ! A52 A(2,13,16) 73.7202 estimate D2E/DX2 ! ! A53 A(3,13,4) 47.9604 estimate D2E/DX2 ! ! A54 A(3,13,12) 134.5238 estimate D2E/DX2 ! ! A55 A(3,13,15) 76.1421 estimate D2E/DX2 ! ! A56 A(3,13,16) 79.0464 estimate D2E/DX2 ! ! A57 A(4,13,12) 90.1513 estimate D2E/DX2 ! ! A58 A(4,13,15) 81.1694 estimate D2E/DX2 ! ! A59 A(4,13,16) 120.1626 estimate D2E/DX2 ! ! A60 A(12,13,15) 120.014 estimate D2E/DX2 ! ! A61 A(12,13,16) 119.9901 estimate D2E/DX2 ! ! A62 A(15,13,16) 115.2897 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 155.6737 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -34.5968 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.6584 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 169.0712 estimate D2E/DX2 ! ! D5 D(15,1,4,5) -84.3884 estimate D2E/DX2 ! ! D6 D(15,1,4,6) 85.3412 estimate D2E/DX2 ! ! D7 D(16,1,4,5) -113.4115 estimate D2E/DX2 ! ! D8 D(16,1,4,6) 56.318 estimate D2E/DX2 ! ! D9 D(1,4,6,7) -169.9032 estimate D2E/DX2 ! ! D10 D(1,4,6,8) -0.028 estimate D2E/DX2 ! ! D11 D(1,4,6,12) -41.79 estimate D2E/DX2 ! ! D12 D(5,4,6,7) -0.0496 estimate D2E/DX2 ! ! D13 D(5,4,6,8) 169.8255 estimate D2E/DX2 ! ! D14 D(5,4,6,12) 128.0635 estimate D2E/DX2 ! ! D15 D(13,4,6,7) -128.119 estimate D2E/DX2 ! ! D16 D(13,4,6,8) 41.7561 estimate D2E/DX2 ! ! D17 D(13,4,6,12) -0.0059 estimate D2E/DX2 ! ! D18 D(5,4,13,2) 134.4193 estimate D2E/DX2 ! ! D19 D(5,4,13,3) 75.271 estimate D2E/DX2 ! ! D20 D(5,4,13,12) -124.3772 estimate D2E/DX2 ! ! D21 D(5,4,13,15) -3.9925 estimate D2E/DX2 ! ! D22 D(5,4,13,16) 110.1959 estimate D2E/DX2 ! ! D23 D(6,4,13,2) -101.192 estimate D2E/DX2 ! ! D24 D(6,4,13,3) -160.3403 estimate D2E/DX2 ! ! D25 D(6,4,13,12) 0.0115 estimate D2E/DX2 ! ! D26 D(6,4,13,15) 120.3962 estimate D2E/DX2 ! ! D27 D(6,4,13,16) -125.4154 estimate D2E/DX2 ! ! D28 D(4,6,8,9) -169.0511 estimate D2E/DX2 ! ! D29 D(4,6,8,10) 34.6832 estimate D2E/DX2 ! ! D30 D(4,6,8,11) -56.336 estimate D2E/DX2 ! ! D31 D(4,6,8,14) -85.3437 estimate D2E/DX2 ! ! D32 D(7,6,8,9) 0.7004 estimate D2E/DX2 ! ! D33 D(7,6,8,10) -155.5653 estimate D2E/DX2 ! ! D34 D(7,6,8,11) 113.4154 estimate D2E/DX2 ! ! D35 D(7,6,8,14) 84.4077 estimate D2E/DX2 ! ! D36 D(4,6,12,9) 160.3557 estimate D2E/DX2 ! ! D37 D(4,6,12,10) 101.1996 estimate D2E/DX2 ! ! D38 D(4,6,12,11) 125.4494 estimate D2E/DX2 ! ! D39 D(4,6,12,13) 0.0115 estimate D2E/DX2 ! ! D40 D(4,6,12,14) -120.3574 estimate D2E/DX2 ! ! D41 D(7,6,12,9) -75.2257 estimate D2E/DX2 ! ! D42 D(7,6,12,10) -134.3817 estimate D2E/DX2 ! ! D43 D(7,6,12,11) -110.1319 estimate D2E/DX2 ! ! D44 D(7,6,12,13) 124.4302 estimate D2E/DX2 ! ! D45 D(7,6,12,14) 4.0612 estimate D2E/DX2 ! ! D46 D(6,12,13,1) 23.2722 estimate D2E/DX2 ! ! D47 D(6,12,13,2) 49.4221 estimate D2E/DX2 ! ! D48 D(6,12,13,3) 20.4974 estimate D2E/DX2 ! ! D49 D(6,12,13,4) -0.0059 estimate D2E/DX2 ! ! D50 D(6,12,13,15) -79.8829 estimate D2E/DX2 ! ! D51 D(6,12,13,16) 125.561 estimate D2E/DX2 ! ! D52 D(8,12,13,1) -0.0208 estimate D2E/DX2 ! ! D53 D(8,12,13,2) 26.1291 estimate D2E/DX2 ! ! D54 D(8,12,13,3) -2.7956 estimate D2E/DX2 ! ! D55 D(8,12,13,4) -23.2989 estimate D2E/DX2 ! ! D56 D(8,12,13,15) -103.1759 estimate D2E/DX2 ! ! D57 D(8,12,13,16) 102.268 estimate D2E/DX2 ! ! D58 D(9,12,13,1) 2.7481 estimate D2E/DX2 ! ! D59 D(9,12,13,2) 28.8981 estimate D2E/DX2 ! ! D60 D(9,12,13,3) -0.0267 estimate D2E/DX2 ! ! D61 D(9,12,13,4) -20.53 estimate D2E/DX2 ! ! D62 D(9,12,13,15) -100.407 estimate D2E/DX2 ! ! D63 D(9,12,13,16) 105.0369 estimate D2E/DX2 ! ! D64 D(10,12,13,1) -26.166 estimate D2E/DX2 ! ! D65 D(10,12,13,2) -0.016 estimate D2E/DX2 ! ! D66 D(10,12,13,3) -28.9407 estimate D2E/DX2 ! ! D67 D(10,12,13,4) -49.4441 estimate D2E/DX2 ! ! D68 D(10,12,13,15) -129.3211 estimate D2E/DX2 ! ! D69 D(10,12,13,16) 76.1229 estimate D2E/DX2 ! ! D70 D(11,12,13,1) -102.3322 estimate D2E/DX2 ! ! D71 D(11,12,13,2) -76.1823 estimate D2E/DX2 ! ! D72 D(11,12,13,3) -105.107 estimate D2E/DX2 ! ! D73 D(11,12,13,4) -125.6103 estimate D2E/DX2 ! ! D74 D(11,12,13,15) 154.5126 estimate D2E/DX2 ! ! D75 D(11,12,13,16) -0.0434 estimate D2E/DX2 ! ! D76 D(14,12,13,1) 103.1729 estimate D2E/DX2 ! ! D77 D(14,12,13,2) 129.3228 estimate D2E/DX2 ! ! D78 D(14,12,13,3) 100.3981 estimate D2E/DX2 ! ! D79 D(14,12,13,4) 79.8947 estimate D2E/DX2 ! ! D80 D(14,12,13,15) 0.0177 estimate D2E/DX2 ! ! D81 D(14,12,13,16) -154.5383 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100729 3 1 0 0.997882 0.000000 -0.460173 4 6 0 -1.091326 0.452259 -0.716761 5 1 0 -0.952451 0.821738 -1.745454 6 6 0 -2.394284 0.257474 -0.250825 7 1 0 -3.232595 0.481667 -0.929815 8 6 0 -2.637442 -0.394878 0.943023 9 1 0 -3.660853 -0.697189 1.205215 10 1 0 -1.953648 -0.291883 1.799429 11 1 0 -1.910881 -2.592661 1.539498 12 6 0 -1.740471 -2.263398 0.503669 13 6 0 -0.450889 -2.070868 0.042921 14 1 0 -2.547125 -2.503232 -0.204082 15 1 0 -0.231924 -2.157268 -1.031179 16 1 0 0.404257 -2.246318 0.712513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 H 1.098875 1.852615 0.000000 4 C 1.381766 2.167671 2.152943 0.000000 5 H 2.151517 3.111779 2.476085 1.101821 0.000000 6 C 2.421116 2.761447 3.408358 1.397404 2.152020 7 H 3.397975 3.847699 4.283632 2.152044 2.445399 8 C 2.828660 2.671498 3.916690 2.421363 3.398125 9 H 3.916690 3.728114 4.996338 3.408473 4.283576 10 H 2.672056 2.095261 3.728609 2.761985 3.848213 11 H 3.569792 3.250520 4.379666 3.877359 4.834007 12 C 2.899291 2.916966 3.681105 3.047233 3.898409 13 C 2.119820 2.368703 2.576924 2.711724 3.437589 14 H 3.577103 3.802177 4.347278 3.334234 3.996779 15 H 2.402274 3.041812 2.547994 2.765332 3.147034 16 H 2.391034 2.315185 2.602600 3.400281 4.158753 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.382014 2.151757 0.000000 9 H 2.153052 2.476178 1.098866 0.000000 10 H 2.167832 3.111729 1.100733 1.852542 0.000000 11 H 3.400325 4.158838 2.390382 2.601339 2.315809 12 C 2.711371 3.437542 2.118716 2.575470 2.368821 13 C 3.047006 3.898659 2.898299 3.679917 2.916915 14 H 2.765329 3.147409 2.401908 2.547214 3.042422 15 H 3.334026 3.997284 3.576312 4.346360 3.802149 16 H 3.876703 4.833823 3.568319 4.378091 3.249757 11 12 13 14 15 11 H 0.000000 12 C 1.100180 0.000000 13 C 2.154898 1.382887 0.000000 14 H 1.858191 1.099601 2.154566 0.000000 15 H 3.101104 2.154700 1.099592 2.482728 0.000000 16 H 2.482685 2.154939 1.100187 3.101098 1.858256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388629 -1.413278 0.512101 2 1 0 0.092779 -1.047391 1.507191 3 1 0 0.280513 -2.497495 0.369590 4 6 0 1.257543 -0.694730 -0.286619 5 1 0 1.847150 -1.216645 -1.057318 6 6 0 1.252898 0.702666 -0.286412 7 1 0 1.839697 1.228742 -1.056456 8 6 0 0.378703 1.415366 0.512215 9 1 0 0.263370 2.498814 0.369577 10 1 0 0.085958 1.047859 1.507631 11 1 0 -2.004817 1.235217 0.529609 12 6 0 -1.458210 0.686981 -0.252091 13 6 0 -1.453960 -0.695899 -0.252014 14 1 0 -1.304794 1.237215 -1.191681 15 1 0 -1.296896 -1.245500 -1.191360 16 1 0 -1.996580 -1.247454 0.530138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765771 3.8580916 2.4538969 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6223004472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541185421 A.U. after 13 cycles Convg = 0.7284D-08 -V/T = 2.0105 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18911 -10.18907 -10.18316 -10.18256 -10.17142 Alpha occ. eigenvalues -- -10.17087 -0.80659 -0.73845 -0.71278 -0.61431 Alpha occ. eigenvalues -- -0.57357 -0.50904 -0.48555 -0.46153 -0.41833 Alpha occ. eigenvalues -- -0.40153 -0.39781 -0.36362 -0.35369 -0.33748 Alpha occ. eigenvalues -- -0.33230 -0.22536 -0.21157 Alpha virt. eigenvalues -- 0.00309 0.02651 0.08945 0.10639 0.13487 Alpha virt. eigenvalues -- 0.13644 0.14417 0.14924 0.17124 0.20234 Alpha virt. eigenvalues -- 0.20239 0.23631 0.24779 0.29436 0.32705 Alpha virt. eigenvalues -- 0.36787 0.42891 0.47525 0.50836 0.51991 Alpha virt. eigenvalues -- 0.56070 0.56469 0.58040 0.61248 0.63516 Alpha virt. eigenvalues -- 0.64129 0.65380 0.68951 0.69740 0.75287 Alpha virt. eigenvalues -- 0.76199 0.81581 0.84578 0.85531 0.85820 Alpha virt. eigenvalues -- 0.86437 0.87626 0.88833 0.93000 0.94783 Alpha virt. eigenvalues -- 0.95459 0.97819 1.02249 1.07179 1.10047 Alpha virt. eigenvalues -- 1.13929 1.18511 1.26403 1.27581 1.40326 Alpha virt. eigenvalues -- 1.46991 1.50325 1.56778 1.64383 1.64835 Alpha virt. eigenvalues -- 1.73130 1.78267 1.79340 1.93900 1.94389 Alpha virt. eigenvalues -- 1.96299 1.96762 2.01134 2.05144 2.06817 Alpha virt. eigenvalues -- 2.09561 2.14005 2.20945 2.21757 2.23265 Alpha virt. eigenvalues -- 2.27592 2.29259 2.44900 2.52522 2.58076 Alpha virt. eigenvalues -- 2.60867 2.61718 2.66860 2.70986 2.87611 Alpha virt. eigenvalues -- 3.05416 4.14005 4.23686 4.27679 4.30712 Alpha virt. eigenvalues -- 4.44651 4.54440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122670 0.369190 0.361276 0.532754 -0.059956 -0.044855 2 H 0.369190 0.570050 -0.040175 -0.028645 0.004946 -0.013289 3 H 0.361276 -0.040175 0.574304 -0.027428 -0.006841 0.005411 4 C 0.532754 -0.028645 -0.027428 4.797389 0.369471 0.589188 5 H -0.059956 0.004946 -0.006841 0.369471 0.617880 -0.043509 6 C -0.044855 -0.013289 0.005411 0.589188 -0.043509 4.797877 7 H 0.006702 -0.000027 -0.000154 -0.043491 -0.008155 0.369455 8 C -0.035506 0.005839 0.000518 -0.044835 0.006699 0.532625 9 H 0.000519 -0.000095 -0.000009 0.005409 -0.000154 -0.027432 10 H 0.005822 0.007040 -0.000094 -0.013261 -0.000028 -0.028646 11 H 0.001383 0.000787 -0.000044 0.000970 0.000009 0.000674 12 C -0.021012 -0.008308 0.001568 -0.033040 0.000023 -0.027141 13 C 0.134988 -0.021408 -0.008535 -0.027069 0.001088 -0.033092 14 H 0.001284 -0.000008 -0.000047 0.000700 -0.000015 -0.004249 15 H -0.015454 0.001792 -0.001429 -0.004248 0.000783 0.000702 16 H -0.014069 -0.003817 0.000299 0.000670 -0.000079 0.000970 7 8 9 10 11 12 1 C 0.006702 -0.035506 0.000519 0.005822 0.001383 -0.021012 2 H -0.000027 0.005839 -0.000095 0.007040 0.000787 -0.008308 3 H -0.000154 0.000518 -0.000009 -0.000094 -0.000044 0.001568 4 C -0.043491 -0.044835 0.005409 -0.013261 0.000970 -0.033040 5 H -0.008155 0.006699 -0.000154 -0.000028 0.000009 0.000023 6 C 0.369455 0.532625 -0.027432 -0.028646 0.000674 -0.027141 7 H 0.617872 -0.059941 -0.006839 0.004943 -0.000079 0.001087 8 C -0.059941 5.122704 0.361266 0.369192 -0.014095 0.135139 9 H -0.006839 0.361266 0.574327 -0.040169 0.000297 -0.008575 10 H 0.004943 0.369192 -0.040169 0.570070 -0.003820 -0.021447 11 H -0.000079 -0.014095 0.000297 -0.003820 0.574314 0.373483 12 C 0.001087 0.135139 -0.008575 -0.021447 0.373483 5.055180 13 C 0.000023 -0.021072 0.001574 -0.008328 -0.037917 0.538467 14 H 0.000783 -0.015489 -0.001434 0.001797 -0.038587 0.381357 15 H -0.000015 0.001287 -0.000047 -0.000008 0.004507 -0.034283 16 H 0.000009 0.001384 -0.000044 0.000791 -0.008053 -0.037937 13 14 15 16 1 C 0.134988 0.001284 -0.015454 -0.014069 2 H -0.021408 -0.000008 0.001792 -0.003817 3 H -0.008535 -0.000047 -0.001429 0.000299 4 C -0.027069 0.000700 -0.004248 0.000670 5 H 0.001088 -0.000015 0.000783 -0.000079 6 C -0.033092 -0.004249 0.000702 0.000970 7 H 0.000023 0.000783 -0.000015 0.000009 8 C -0.021072 -0.015489 0.001287 0.001384 9 H 0.001574 -0.001434 -0.000047 -0.000044 10 H -0.008328 0.001797 -0.000008 0.000791 11 H -0.037917 -0.038587 0.004507 -0.008053 12 C 0.538467 0.381357 -0.034283 -0.037937 13 C 5.055279 -0.034285 0.381361 0.373494 14 H -0.034285 0.558397 -0.008098 0.004509 15 H 0.381361 -0.008098 0.558344 -0.038585 16 H 0.373494 0.004509 -0.038585 0.574326 Mulliken atomic charges: 1 1 C -0.345735 2 H 0.156127 3 H 0.141380 4 C -0.074533 5 H 0.117838 6 C -0.074690 7 H 0.117827 8 C -0.345716 9 H 0.141406 10 H 0.156145 11 H 0.146172 12 C -0.294561 13 C -0.294568 14 H 0.153384 15 H 0.153391 16 H 0.146132 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048228 4 C 0.043305 6 C 0.043137 8 C -0.048165 12 C 0.004995 13 C 0.004955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 581.8985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4787 Y= -0.0012 Z= 0.0507 Tot= 0.4814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1541 YY= -35.7505 ZZ= -36.9505 XY= -0.0190 XZ= -2.6904 YZ= -0.0080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2024 YY= 2.2012 ZZ= 1.0012 XY= -0.0190 XZ= -2.6904 YZ= -0.0080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8984 YYY= -0.0137 ZZZ= 0.4803 XYY= -1.1900 XXY= 0.0147 XXZ= -1.2458 XZZ= -0.9475 YZZ= -0.0039 YYZ= -1.5425 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5719 YYYY= -310.7281 ZZZZ= -106.8075 XXXY= -0.0814 XXXZ= -16.2824 YYYX= -0.0834 YYYZ= -0.0452 ZZZX= -3.0073 ZZZY= -0.0054 XXYY= -115.3767 XXZZ= -77.2168 YYZZ= -72.4079 XXYZ= -0.0210 YYXZ= -4.6903 ZZXY= -0.0026 N-N= 2.286223004472D+02 E-N=-9.993258333530D+02 KE= 2.321134382466D+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 0.013479944 -0.021988671 0.009593089 2 1 0.001000699 0.003911459 -0.010354980 3 1 -0.006078504 0.004182609 0.004968741 4 6 -0.017969823 0.018581095 -0.010938809 5 1 -0.000490859 -0.004677107 0.007335889 6 6 0.001560614 0.021472081 -0.017825509 7 1 0.006150435 -0.003746726 0.004953614 8 6 0.001729317 -0.023641105 0.013637047 9 1 0.006473717 0.006094491 0.000484553 10 1 -0.008163563 0.002488475 -0.007077926 11 1 0.002389229 -0.003542139 -0.010384448 12 6 -0.034461166 0.002561889 0.014342075 13 6 0.033767781 0.012728962 -0.010020772 14 1 0.009272489 -0.003912602 0.007210735 15 1 -0.001361909 -0.005511757 0.011013436 16 1 -0.007298400 -0.005000952 -0.006936735 ------------------------------------------------------------------- Cartesian Forces: Max 0.034461166 RMS 0.012070289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021543751 RMS 0.003278506 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01801 0.02291 0.02564 0.02988 0.03684 Eigenvalues --- 0.04222 0.04408 0.04684 0.04961 0.05286 Eigenvalues --- 0.05357 0.05490 0.05801 0.05864 0.06280 Eigenvalues --- 0.06728 0.07576 0.08310 0.09279 0.09747 Eigenvalues --- 0.09783 0.11583 0.12699 0.13261 0.13325 Eigenvalues --- 0.16589 0.24872 0.25000 0.26958 0.26992 Eigenvalues --- 0.28333 0.28472 0.29275 0.29428 0.33479 Eigenvalues --- 0.33482 0.35947 0.37007 0.41560 0.47506 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.65216131D-03 EMin= 1.80060108D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01517947 RMS(Int)= 0.00026764 Iteration 2 RMS(Cart)= 0.00015722 RMS(Int)= 0.00016817 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016817 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000983 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 -0.00771 0.00000 -0.02684 -0.02670 2.05338 R2 2.07657 -0.00512 0.00000 -0.01885 -0.01870 2.05788 R3 2.61116 0.01171 0.00000 0.03314 0.03332 2.64447 R4 4.00588 -0.00194 0.00000 0.00000 0.00002 4.00590 R5 4.53964 -0.00147 0.00000 0.01421 0.01408 4.55372 R6 4.51840 -0.00247 0.00000 0.02251 0.02236 4.54076 R7 4.47620 -0.00090 0.00000 0.01239 0.01226 4.48846 R8 4.86968 -0.00224 0.00000 0.00772 0.00756 4.87724 R9 2.08214 -0.00848 0.00000 -0.02476 -0.02476 2.05738 R10 2.64071 -0.00542 0.00000 -0.01128 -0.01125 2.62946 R11 5.12442 0.00723 0.00000 0.08732 0.08739 5.21181 R12 2.08218 -0.00849 0.00000 -0.02480 -0.02480 2.05738 R13 2.61163 0.01157 0.00000 0.03281 0.03299 2.64461 R14 5.12375 0.00720 0.00000 0.08716 0.08722 5.21097 R15 2.07656 -0.00513 0.00000 -0.01883 -0.01868 2.05788 R16 2.08008 -0.00769 0.00000 -0.02680 -0.02666 2.05342 R17 4.51717 -0.00245 0.00000 0.02250 0.02235 4.53952 R18 4.00379 -0.00192 0.00000 0.00000 0.00002 4.00382 R19 4.53895 -0.00148 0.00000 0.01405 0.01392 4.55287 R20 4.86693 -0.00222 0.00000 0.00799 0.00782 4.87476 R21 4.47642 -0.00092 0.00000 0.01201 0.01189 4.48831 R22 2.07904 -0.00679 0.00000 -0.02695 -0.02690 2.05214 R23 2.61328 0.02154 0.00000 0.04338 0.04335 2.65663 R24 2.07795 -0.00878 0.00000 -0.02776 -0.02774 2.05021 R25 2.07793 -0.00879 0.00000 -0.02780 -0.02777 2.05015 R26 2.07905 -0.00679 0.00000 -0.02698 -0.02692 2.05213 A1 2.00288 -0.00014 0.00000 -0.01664 -0.01733 1.98555 A2 2.11616 -0.00103 0.00000 -0.00629 -0.00680 2.10936 A3 2.01446 0.00018 0.00000 0.00321 0.00319 2.01765 A4 1.26821 0.00265 0.00000 0.01463 0.01464 1.28285 A5 2.09438 -0.00061 0.00000 -0.00056 -0.00129 2.09309 A6 1.47858 0.00212 0.00000 0.01582 0.01589 1.49447 A7 1.54205 0.00253 0.00000 0.01236 0.01231 1.55436 A8 1.56580 0.00211 0.00000 0.03917 0.03907 1.60487 A9 2.20882 -0.00075 0.00000 0.02307 0.02302 2.23184 A10 0.79621 -0.00292 0.00000 -0.01634 -0.01628 0.77993 A11 2.08807 -0.00022 0.00000 -0.00412 -0.00440 2.08367 A12 2.11512 0.00122 0.00000 -0.00120 -0.00146 2.11366 A13 2.06640 -0.00118 0.00000 -0.00013 -0.00012 2.06628 A14 2.14575 -0.00068 0.00000 -0.00670 -0.00685 2.13890 A15 1.56790 0.00264 0.00000 0.00540 0.00530 1.57320 A16 2.06641 -0.00117 0.00000 -0.00006 -0.00005 2.06637 A17 2.11517 0.00120 0.00000 -0.00131 -0.00157 2.11360 A18 1.56834 0.00263 0.00000 0.00536 0.00527 1.57360 A19 2.08807 -0.00022 0.00000 -0.00408 -0.00437 2.08370 A20 2.14613 -0.00068 0.00000 -0.00689 -0.00703 2.13911 A21 2.09421 -0.00063 0.00000 -0.00060 -0.00134 2.09287 A22 2.11605 -0.00101 0.00000 -0.00632 -0.00683 2.10922 A23 2.20940 -0.00073 0.00000 0.02310 0.02305 2.23245 A24 1.56596 0.00211 0.00000 0.03915 0.03905 1.60502 A25 2.00277 -0.00015 0.00000 -0.01662 -0.01730 1.98546 A26 1.54139 0.00254 0.00000 0.01247 0.01242 1.55381 A27 1.47815 0.00213 0.00000 0.01597 0.01604 1.49418 A28 1.26932 0.00264 0.00000 0.01448 0.01449 1.28381 A29 2.01567 0.00017 0.00000 0.00305 0.00303 2.01871 A30 0.79636 -0.00292 0.00000 -0.01632 -0.01626 0.78010 A31 0.83739 0.00063 0.00000 -0.00653 -0.00670 0.83069 A32 0.87201 -0.00020 0.00000 -0.01197 -0.01202 0.85999 A33 2.09774 0.00290 0.00000 0.01273 0.01264 2.11038 A34 1.57351 -0.00261 0.00000 -0.00530 -0.00520 1.56830 A35 1.41697 0.00238 0.00000 0.02184 0.02188 1.43886 A36 1.91888 -0.00108 0.00000 -0.00343 -0.00356 1.91532 A37 0.76377 -0.00225 0.00000 -0.01489 -0.01491 0.74886 A38 1.37968 0.00208 0.00000 0.01771 0.01783 1.39751 A39 2.34819 -0.00220 0.00000 -0.00946 -0.00953 2.33866 A40 1.32943 0.00232 0.00000 0.01734 0.01751 1.34694 A41 1.28714 0.00197 0.00000 0.01940 0.01950 1.30664 A42 1.72167 0.00016 0.00000 0.00665 0.00658 1.72825 A43 2.05735 0.00049 0.00000 0.00542 0.00549 2.06285 A44 2.09416 -0.00019 0.00000 0.00038 0.00035 2.09452 A45 2.01207 -0.00050 0.00000 -0.00699 -0.00733 2.00474 A46 2.09441 -0.00039 0.00000 -0.00639 -0.00652 2.08789 A47 1.91889 -0.00109 0.00000 -0.00351 -0.00364 1.91524 A48 0.76352 -0.00225 0.00000 -0.01490 -0.01492 0.74860 A49 0.87187 -0.00018 0.00000 -0.01194 -0.01200 0.85987 A50 1.72181 0.00015 0.00000 0.00665 0.00658 1.72839 A51 2.05671 0.00050 0.00000 0.00545 0.00552 2.06222 A52 1.28666 0.00197 0.00000 0.01940 0.01950 1.30616 A53 0.83707 0.00066 0.00000 -0.00644 -0.00661 0.83045 A54 2.34788 -0.00221 0.00000 -0.00951 -0.00958 2.33830 A55 1.32893 0.00233 0.00000 0.01737 0.01754 1.34647 A56 1.37962 0.00208 0.00000 0.01772 0.01784 1.39746 A57 1.57344 -0.00266 0.00000 -0.00546 -0.00536 1.56807 A58 1.41667 0.00240 0.00000 0.02192 0.02197 1.43864 A59 2.09723 0.00293 0.00000 0.01280 0.01270 2.10994 A60 2.09464 -0.00040 0.00000 -0.00643 -0.00656 2.08808 A61 2.09422 -0.00017 0.00000 0.00045 0.00042 2.09464 A62 2.01218 -0.00051 0.00000 -0.00697 -0.00732 2.00486 D1 2.71702 -0.00145 0.00000 -0.02018 -0.02022 2.69679 D2 -0.60383 -0.00279 0.00000 -0.05579 -0.05564 -0.65947 D3 -0.01149 0.00361 0.00000 0.04999 0.04982 0.03833 D4 2.95085 0.00227 0.00000 0.01439 0.01441 2.96526 D5 -1.47286 -0.00011 0.00000 0.00888 0.00886 -1.46399 D6 1.48948 -0.00145 0.00000 -0.02672 -0.02656 1.46293 D7 -1.97940 0.00100 0.00000 0.00970 0.00944 -1.96997 D8 0.98294 -0.00034 0.00000 -0.02590 -0.02598 0.95696 D9 -2.96537 0.00124 0.00000 0.03580 0.03573 -2.92964 D10 -0.00049 0.00001 0.00000 0.00013 0.00013 -0.00036 D11 -0.72937 0.00172 0.00000 0.03110 0.03080 -0.69857 D12 -0.00087 0.00001 0.00000 0.00023 0.00023 -0.00063 D13 2.96401 -0.00123 0.00000 -0.03544 -0.03537 2.92864 D14 2.23513 0.00049 0.00000 -0.00446 -0.00470 2.23043 D15 -2.23610 -0.00048 0.00000 0.00472 0.00495 -2.23114 D16 0.72878 -0.00172 0.00000 -0.03095 -0.03065 0.69813 D17 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D18 2.34606 -0.00277 0.00000 -0.01653 -0.01649 2.32957 D19 1.31373 0.00060 0.00000 -0.00481 -0.00477 1.30896 D20 -2.17079 -0.00026 0.00000 -0.00115 -0.00101 -2.17180 D21 -0.06968 -0.00041 0.00000 -0.00864 -0.00861 -0.07829 D22 1.92328 0.00063 0.00000 -0.00313 -0.00298 1.92030 D23 -1.76613 -0.00250 0.00000 -0.01543 -0.01552 -1.78166 D24 -2.79847 0.00087 0.00000 -0.00370 -0.00380 -2.80227 D25 0.00020 0.00001 0.00000 -0.00004 -0.00005 0.00015 D26 2.10131 -0.00014 0.00000 -0.00753 -0.00765 2.09366 D27 -2.18891 0.00090 0.00000 -0.00202 -0.00202 -2.19093 D28 -2.95050 -0.00228 0.00000 -0.01469 -0.01471 -2.96521 D29 0.60534 0.00278 0.00000 0.05543 0.05529 0.66062 D30 -0.98325 0.00033 0.00000 0.02574 0.02582 -0.95743 D31 -1.48953 0.00145 0.00000 0.02657 0.02641 -1.46312 D32 0.01222 -0.00362 0.00000 -0.05040 -0.05023 -0.03801 D33 -2.71513 0.00144 0.00000 0.01973 0.01977 -2.69536 D34 1.97947 -0.00101 0.00000 -0.00997 -0.00970 1.96977 D35 1.47319 0.00011 0.00000 -0.00913 -0.00911 1.46408 D36 2.79873 -0.00087 0.00000 0.00354 0.00364 2.80238 D37 1.76627 0.00248 0.00000 0.01520 0.01530 1.78156 D38 2.18951 -0.00089 0.00000 0.00195 0.00194 2.19145 D39 0.00020 0.00001 0.00000 -0.00004 -0.00005 0.00015 D40 -2.10063 0.00015 0.00000 0.00741 0.00752 -2.09311 D41 -1.31294 -0.00060 0.00000 0.00463 0.00459 -1.30835 D42 -2.34540 0.00275 0.00000 0.01629 0.01624 -2.32916 D43 -1.92216 -0.00062 0.00000 0.00304 0.00289 -1.91928 D44 2.17172 0.00027 0.00000 0.00104 0.00090 2.17262 D45 0.07088 0.00041 0.00000 0.00850 0.00847 0.07935 D46 0.40618 0.00081 0.00000 -0.00970 -0.00984 0.39633 D47 0.86258 -0.00073 0.00000 -0.01408 -0.01422 0.84836 D48 0.35775 0.00032 0.00000 -0.00947 -0.00953 0.34822 D49 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00008 D50 -1.39422 -0.00126 0.00000 -0.02284 -0.02289 -1.41711 D51 2.19145 0.00163 0.00000 0.01203 0.01198 2.20343 D52 -0.00036 0.00001 0.00000 0.00004 0.00004 -0.00033 D53 0.45604 -0.00154 0.00000 -0.00434 -0.00434 0.45170 D54 -0.04879 -0.00049 0.00000 0.00026 0.00036 -0.04844 D55 -0.40664 -0.00081 0.00000 0.00976 0.00991 -0.39674 D56 -1.80076 -0.00207 0.00000 -0.01310 -0.01301 -1.81377 D57 1.78491 0.00082 0.00000 0.02177 0.02186 1.80677 D58 0.04796 0.00049 0.00000 -0.00025 -0.00034 0.04762 D59 0.50437 -0.00106 0.00000 -0.00463 -0.00472 0.49965 D60 -0.00047 0.00000 0.00000 -0.00003 -0.00003 -0.00049 D61 -0.35832 -0.00032 0.00000 0.00947 0.00953 -0.34879 D62 -1.75243 -0.00159 0.00000 -0.01339 -0.01339 -1.76583 D63 1.83324 0.00131 0.00000 0.02148 0.02148 1.85472 D64 -0.45668 0.00155 0.00000 0.00439 0.00439 -0.45230 D65 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 D66 -0.50511 0.00106 0.00000 0.00461 0.00470 -0.50041 D67 -0.86296 0.00074 0.00000 0.01411 0.01426 -0.84871 D68 -2.25708 -0.00053 0.00000 -0.00875 -0.00866 -2.26574 D69 1.32859 0.00237 0.00000 0.02612 0.02621 1.35480 D70 -1.78603 -0.00081 0.00000 -0.02172 -0.02181 -1.80784 D71 -1.32963 -0.00236 0.00000 -0.02609 -0.02618 -1.35581 D72 -1.83446 -0.00131 0.00000 -0.02149 -0.02149 -1.85595 D73 -2.19231 -0.00163 0.00000 -0.01199 -0.01194 -2.20425 D74 2.69675 -0.00289 0.00000 -0.03485 -0.03486 2.66190 D75 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00074 D76 1.80071 0.00208 0.00000 0.01315 0.01306 1.81377 D77 2.25711 0.00053 0.00000 0.00877 0.00868 2.26579 D78 1.75228 0.00158 0.00000 0.01337 0.01338 1.76565 D79 1.39443 0.00126 0.00000 0.02287 0.02293 1.41735 D80 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D81 -2.69720 0.00290 0.00000 0.03488 0.03488 -2.66232 Item Value Threshold Converged? Maximum Force 0.021195 0.000450 NO RMS Force 0.003273 0.000300 NO Maximum Displacement 0.060803 0.001800 NO RMS Displacement 0.015176 0.001200 NO Predicted change in Energy=-4.084770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002423 -0.007787 -0.009401 2 1 0 0.019859 0.010832 1.076899 3 1 0 0.991636 0.007518 -0.464486 4 6 0 -1.099733 0.483464 -0.718083 5 1 0 -0.962522 0.844817 -1.735879 6 6 0 -2.397152 0.289460 -0.254189 7 1 0 -3.225333 0.507014 -0.926565 8 6 0 -2.643072 -0.403800 0.936369 9 1 0 -3.660918 -0.688537 1.198666 10 1 0 -1.985824 -0.288878 1.794024 11 1 0 -1.914321 -2.613015 1.535453 12 6 0 -1.746102 -2.276842 0.516646 13 6 0 -0.435112 -2.081173 0.048279 14 1 0 -2.533322 -2.533734 -0.184318 15 1 0 -0.221888 -2.188426 -1.010035 16 1 0 0.409630 -2.265467 0.705327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086599 0.000000 3 H 1.088981 1.822150 0.000000 4 C 1.399395 2.167678 2.159783 0.000000 5 H 2.153783 3.093918 2.477144 1.088721 0.000000 6 C 2.430275 2.773332 3.406992 1.391448 2.135882 7 H 3.394793 3.845951 4.271515 2.135929 2.426812 8 C 2.837243 2.698679 3.916973 2.430297 3.394732 9 H 3.917003 3.748608 4.989672 3.406931 4.271308 10 H 2.698977 2.151013 3.748865 2.773509 3.846119 11 H 3.584368 3.291793 4.394490 3.915375 4.854292 12 C 2.912503 2.943799 3.698125 3.092190 3.928438 13 C 2.119832 2.375193 2.580923 2.757969 3.467391 14 H 3.583435 3.818929 4.354513 3.382834 4.036009 15 H 2.409724 3.041459 2.567573 2.827516 3.205613 16 H 2.402867 2.339129 2.621766 3.443966 4.185231 6 7 8 9 10 6 C 0.000000 7 H 1.088717 0.000000 8 C 1.399469 2.153865 0.000000 9 H 2.159715 2.477031 1.088983 0.000000 10 H 2.167681 3.093774 1.086625 1.822120 0.000000 11 H 3.443879 4.185077 2.402210 2.620619 2.339569 12 C 2.757527 3.467108 2.118728 2.579610 2.375113 13 C 3.092084 3.928660 2.911593 3.697114 2.943578 14 H 2.827339 3.205614 2.409275 2.566880 3.041870 15 H 3.382749 4.036465 3.582668 4.353729 3.818704 16 H 3.914888 4.854141 3.583040 4.393114 3.290952 11 12 13 14 15 11 H 0.000000 12 C 1.085946 0.000000 13 C 2.163933 1.405827 0.000000 14 H 1.829498 1.084924 2.159027 0.000000 15 H 3.086117 2.159120 1.084894 2.478664 0.000000 16 H 2.492117 2.164003 1.085940 3.086163 1.829540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378919 -1.418116 0.501302 2 1 0 0.100458 -1.075537 1.494175 3 1 0 0.284451 -2.494516 0.365956 4 6 0 1.285745 -0.693183 -0.280009 5 1 0 1.864779 -1.209502 -1.043846 6 6 0 1.282826 0.698262 -0.279807 7 1 0 1.860144 1.217306 -1.043091 8 6 0 0.372602 1.419120 0.501456 9 1 0 0.273755 2.495144 0.366228 10 1 0 0.096137 1.075472 1.494546 11 1 0 -2.023041 1.242339 0.517395 12 6 0 -1.474507 0.700218 -0.247127 13 6 0 -1.472000 -0.705607 -0.247108 14 1 0 -1.342451 1.236778 -1.180789 15 1 0 -1.337752 -1.241882 -1.180587 16 1 0 -2.017987 -1.249773 0.517776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762320 3.7794817 2.4074360 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6367198552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546529442 A.U. after 12 cycles Convg = 0.7809D-08 -V/T = 2.0104 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 0.000635612 -0.021337365 0.000883085 2 1 -0.000458190 0.003409388 -0.000742937 3 1 -0.000679675 0.003419888 0.000627854 4 6 -0.009722360 0.007607720 0.000837050 5 1 0.000758677 -0.000664331 -0.000108199 6 6 0.005714751 0.009930062 -0.004669676 7 1 -0.000449076 -0.000881699 0.000307486 8 6 0.005601634 -0.020565955 -0.000904810 9 1 -0.000003720 0.003539309 0.000397092 10 1 -0.001002853 0.003293165 -0.000557991 11 1 0.002014753 -0.005457229 -0.001137510 12 6 -0.015795112 0.015233913 0.006957151 13 6 0.012066056 0.019379020 -0.002989257 14 1 0.002422007 -0.005303132 0.000136378 15 1 -0.000325567 -0.005720332 0.001107963 16 1 -0.000776938 -0.005882423 -0.000143680 ------------------------------------------------------------------- Cartesian Forces: Max 0.021337365 RMS 0.007170742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006903570 RMS 0.001464744 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.34D-03 DEPred=-4.08D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8881D-01 Trust test= 1.31D+00 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01778 0.02256 0.02551 0.02754 0.02967 Eigenvalues --- 0.04200 0.04418 0.04461 0.04727 0.05057 Eigenvalues --- 0.05390 0.05544 0.05844 0.05957 0.06240 Eigenvalues --- 0.06618 0.07603 0.08391 0.09272 0.09780 Eigenvalues --- 0.09833 0.11615 0.12699 0.13271 0.13286 Eigenvalues --- 0.16725 0.24792 0.25072 0.26929 0.27556 Eigenvalues --- 0.28404 0.29173 0.29339 0.29558 0.33480 Eigenvalues --- 0.35221 0.36006 0.36887 0.38554 0.48089 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16701266D-03 EMin= 1.77759161D-02 Quartic linear search produced a step of 0.66047. Iteration 1 RMS(Cart)= 0.01969202 RMS(Int)= 0.00057366 Iteration 2 RMS(Cart)= 0.00028751 RMS(Int)= 0.00046356 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00046356 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000973 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05338 -0.00052 -0.01763 0.00866 -0.00870 2.04467 R2 2.05788 0.00020 -0.01235 0.00655 -0.00541 2.05247 R3 2.64447 0.00419 0.02200 0.00559 0.02796 2.67243 R4 4.00590 -0.00449 0.00002 0.00000 0.00000 4.00590 R5 4.55372 -0.00101 0.00930 0.03639 0.04549 4.59920 R6 4.54076 -0.00084 0.01477 0.04361 0.05818 4.59894 R7 4.48846 -0.00102 0.00810 0.02672 0.03474 4.52320 R8 4.87724 -0.00133 0.00499 0.02540 0.03006 4.90730 R9 2.05738 -0.00002 -0.01635 0.01007 -0.00628 2.05111 R10 2.62946 -0.00530 -0.00743 -0.01185 -0.01918 2.61028 R11 5.21181 0.00175 0.05772 0.04756 0.10533 5.31714 R12 2.05738 -0.00002 -0.01638 0.01009 -0.00629 2.05108 R13 2.64461 0.00418 0.02179 0.00572 0.02787 2.67248 R14 5.21097 0.00174 0.05761 0.04749 0.10516 5.31613 R15 2.05788 0.00020 -0.01233 0.00655 -0.00539 2.05249 R16 2.05342 -0.00052 -0.01761 0.00862 -0.00872 2.04470 R17 4.53952 -0.00084 0.01476 0.04353 0.05809 4.59761 R18 4.00382 -0.00448 0.00002 0.00000 0.00000 4.00382 R19 4.55287 -0.00102 0.00919 0.03629 0.04528 4.59815 R20 4.87476 -0.00132 0.00517 0.02556 0.03038 4.90514 R21 4.48831 -0.00103 0.00785 0.02647 0.03425 4.52256 R22 2.05214 0.00067 -0.01777 0.01057 -0.00712 2.04503 R23 2.65663 0.00690 0.02863 0.00330 0.03183 2.68846 R24 2.05021 -0.00034 -0.01832 0.00949 -0.00872 2.04149 R25 2.05015 -0.00033 -0.01834 0.00954 -0.00870 2.04145 R26 2.05213 0.00066 -0.01778 0.01057 -0.00714 2.04499 A1 1.98555 0.00041 -0.01145 -0.00216 -0.01558 1.96998 A2 2.10936 -0.00146 -0.00449 -0.01282 -0.01872 2.09064 A3 2.01765 0.00179 0.00211 0.01040 0.01252 2.03018 A4 1.28285 0.00157 0.00967 0.01238 0.02218 1.30503 A5 2.09309 -0.00113 -0.00085 -0.00722 -0.01016 2.08294 A6 1.49447 0.00129 0.01049 0.01242 0.02324 1.51770 A7 1.55436 0.00164 0.00813 0.01455 0.02260 1.57696 A8 1.60487 0.00152 0.02580 0.02422 0.04997 1.65485 A9 2.23184 0.00164 0.01520 0.01890 0.03405 2.26588 A10 0.77993 0.00025 -0.01075 -0.00340 -0.01419 0.76574 A11 2.08367 0.00020 -0.00290 -0.00566 -0.00892 2.07475 A12 2.11366 -0.00011 -0.00097 -0.00288 -0.00451 2.10916 A13 2.06628 -0.00024 -0.00008 0.00585 0.00582 2.07211 A14 2.13890 0.00005 -0.00452 -0.00057 -0.00546 2.13344 A15 1.57320 0.00117 0.00350 0.00142 0.00475 1.57795 A16 2.06637 -0.00024 -0.00003 0.00577 0.00579 2.07215 A17 2.11360 -0.00011 -0.00104 -0.00286 -0.00455 2.10905 A18 1.57360 0.00117 0.00348 0.00144 0.00474 1.57835 A19 2.08370 0.00019 -0.00288 -0.00562 -0.00888 2.07482 A20 2.13911 0.00004 -0.00464 -0.00072 -0.00573 2.13338 A21 2.09287 -0.00113 -0.00089 -0.00715 -0.01013 2.08274 A22 2.10922 -0.00146 -0.00451 -0.01286 -0.01876 2.09046 A23 2.23245 0.00163 0.01523 0.01884 0.03401 2.26646 A24 1.60502 0.00152 0.02579 0.02418 0.04992 1.65494 A25 1.98546 0.00040 -0.01143 -0.00219 -0.01559 1.96987 A26 1.55381 0.00164 0.00821 0.01462 0.02274 1.57655 A27 1.49418 0.00130 0.01059 0.01253 0.02344 1.51762 A28 1.28381 0.00156 0.00957 0.01225 0.02196 1.30576 A29 2.01871 0.00178 0.00200 0.01027 0.01229 2.03099 A30 0.78010 0.00025 -0.01074 -0.00340 -0.01417 0.76593 A31 0.83069 0.00049 -0.00442 -0.00623 -0.01103 0.81966 A32 0.85999 0.00023 -0.00794 -0.00827 -0.01636 0.84363 A33 2.11038 0.00207 0.00835 0.01420 0.02240 2.13279 A34 1.56830 -0.00117 -0.00344 -0.00141 -0.00468 1.56363 A35 1.43886 0.00162 0.01445 0.02152 0.03606 1.47491 A36 1.91532 -0.00070 -0.00235 -0.00292 -0.00562 1.90970 A37 0.74886 0.00025 -0.00985 -0.00199 -0.01204 0.73682 A38 1.39751 0.00174 0.01178 0.02204 0.03411 1.43162 A39 2.33866 -0.00071 -0.00629 -0.00524 -0.01178 2.32688 A40 1.34694 0.00145 0.01157 0.01699 0.02912 1.37606 A41 1.30664 0.00154 0.01288 0.01963 0.03278 1.33942 A42 1.72825 -0.00086 0.00435 -0.00192 0.00238 1.73063 A43 2.06285 0.00178 0.00363 0.01661 0.02039 2.08324 A44 2.09452 -0.00078 0.00023 -0.00862 -0.00852 2.08600 A45 2.00474 0.00008 -0.00484 -0.00079 -0.00699 1.99775 A46 2.08789 -0.00042 -0.00431 -0.00648 -0.01130 2.07659 A47 1.91524 -0.00071 -0.00241 -0.00300 -0.00576 1.90949 A48 0.74860 0.00025 -0.00985 -0.00197 -0.01203 0.73657 A49 0.85987 0.00023 -0.00792 -0.00830 -0.01637 0.84350 A50 1.72839 -0.00086 0.00434 -0.00199 0.00230 1.73068 A51 2.06222 0.00178 0.00364 0.01664 0.02044 2.08266 A52 1.30616 0.00155 0.01288 0.01968 0.03284 1.33900 A53 0.83045 0.00049 -0.00437 -0.00626 -0.01101 0.81945 A54 2.33830 -0.00072 -0.00633 -0.00530 -0.01188 2.32642 A55 1.34647 0.00146 0.01159 0.01701 0.02915 1.37562 A56 1.39746 0.00174 0.01178 0.02209 0.03417 1.43163 A57 1.56807 -0.00118 -0.00354 -0.00145 -0.00482 1.56326 A58 1.43864 0.00162 0.01451 0.02154 0.03614 1.47478 A59 2.10994 0.00207 0.00839 0.01421 0.02245 2.13239 A60 2.08808 -0.00042 -0.00433 -0.00647 -0.01131 2.07677 A61 2.09464 -0.00077 0.00028 -0.00861 -0.00847 2.08617 A62 2.00486 0.00007 -0.00484 -0.00077 -0.00698 1.99789 D1 2.69679 -0.00194 -0.01336 -0.02398 -0.03702 2.65978 D2 -0.65947 -0.00281 -0.03675 -0.03781 -0.07383 -0.73330 D3 0.03833 0.00315 0.03291 0.02942 0.06160 0.09994 D4 2.96526 0.00228 0.00952 0.01559 0.02479 2.99005 D5 -1.46399 0.00077 0.00585 0.00113 0.00687 -1.45713 D6 1.46293 -0.00009 -0.01754 -0.01270 -0.02994 1.43299 D7 -1.96997 0.00014 0.00623 -0.00481 0.00071 -1.96926 D8 0.95696 -0.00073 -0.01716 -0.01863 -0.03610 0.92085 D9 -2.92964 0.00081 0.02360 0.01528 0.03890 -2.89074 D10 -0.00036 0.00000 0.00008 0.00007 0.00015 -0.00022 D11 -0.69857 0.00157 0.02034 0.01783 0.03769 -0.66088 D12 -0.00063 0.00001 0.00015 0.00022 0.00038 -0.00026 D13 2.92864 -0.00080 -0.02336 -0.01499 -0.03837 2.89027 D14 2.23043 0.00076 -0.00310 0.00278 -0.00083 2.22960 D15 -2.23114 -0.00075 0.00327 -0.00253 0.00124 -2.22990 D16 0.69813 -0.00156 -0.02024 -0.01774 -0.03751 0.66062 D17 -0.00008 0.00000 0.00002 0.00002 0.00004 -0.00004 D18 2.32957 -0.00047 -0.01089 -0.00847 -0.01934 2.31023 D19 1.30896 -0.00048 -0.00315 -0.01300 -0.01605 1.29291 D20 -2.17180 -0.00062 -0.00067 -0.00830 -0.00869 -2.18049 D21 -0.07829 -0.00100 -0.00569 -0.01633 -0.02202 -0.10031 D22 1.92030 0.00032 -0.00197 -0.00258 -0.00415 1.91615 D23 -1.78166 0.00016 -0.01025 -0.00022 -0.01072 -1.79238 D24 -2.80227 0.00015 -0.00251 -0.00474 -0.00744 -2.80970 D25 0.00015 0.00000 -0.00003 -0.00004 -0.00007 0.00008 D26 2.09366 -0.00038 -0.00505 -0.00808 -0.01340 2.08026 D27 -2.19093 0.00094 -0.00133 0.00568 0.00447 -2.18646 D28 -2.96521 -0.00228 -0.00972 -0.01572 -0.02513 -2.99034 D29 0.66062 0.00279 0.03651 0.03755 0.07334 0.73396 D30 -0.95743 0.00073 0.01705 0.01861 0.03597 -0.92146 D31 -1.46312 0.00010 0.01744 0.01265 0.02980 -1.43333 D32 -0.03801 -0.00315 -0.03318 -0.02972 -0.06218 -0.10019 D33 -2.69536 0.00192 0.01306 0.02355 0.03629 -2.65907 D34 1.96977 -0.00014 -0.00641 0.00461 -0.00108 1.96869 D35 1.46408 -0.00078 -0.00602 -0.00135 -0.00726 1.45682 D36 2.80238 -0.00015 0.00240 0.00465 0.00724 2.80961 D37 1.78156 -0.00016 0.01010 0.00019 0.01054 1.79210 D38 2.19145 -0.00094 0.00128 -0.00574 -0.00458 2.18687 D39 0.00015 0.00000 -0.00003 -0.00004 -0.00007 0.00008 D40 -2.09311 0.00038 0.00497 0.00801 0.01325 -2.07986 D41 -1.30835 0.00047 0.00303 0.01275 0.01568 -1.29266 D42 -2.32916 0.00046 0.01073 0.00829 0.01898 -2.31018 D43 -1.91928 -0.00032 0.00191 0.00236 0.00387 -1.91541 D44 2.17262 0.00062 0.00059 0.00806 0.00838 2.18099 D45 0.07935 0.00100 0.00560 0.01610 0.02169 0.10105 D46 0.39633 0.00027 -0.00650 -0.00768 -0.01447 0.38187 D47 0.84836 0.00011 -0.00939 -0.00849 -0.01813 0.83023 D48 0.34822 0.00006 -0.00629 -0.00875 -0.01507 0.33315 D49 -0.00008 0.00000 0.00002 0.00002 0.00004 -0.00004 D50 -1.41711 -0.00123 -0.01512 -0.02460 -0.03970 -1.45681 D51 2.20343 0.00138 0.00791 0.01283 0.02058 2.22401 D52 -0.00033 0.00000 0.00003 0.00001 0.00003 -0.00029 D53 0.45170 -0.00017 -0.00286 -0.00080 -0.00363 0.44807 D54 -0.04844 -0.00021 0.00023 -0.00106 -0.00057 -0.04901 D55 -0.39674 -0.00027 0.00654 0.00771 0.01454 -0.38220 D56 -1.81377 -0.00151 -0.00859 -0.01691 -0.02520 -1.83897 D57 1.80677 0.00111 0.01444 0.02052 0.03508 1.84186 D58 0.04762 0.00021 -0.00023 0.00106 0.00058 0.04820 D59 0.49965 0.00004 -0.00312 0.00024 -0.00309 0.49656 D60 -0.00049 0.00000 -0.00002 -0.00001 -0.00003 -0.00052 D61 -0.34879 -0.00006 0.00629 0.00876 0.01508 -0.33371 D62 -1.76583 -0.00130 -0.00885 -0.01586 -0.02465 -1.79048 D63 1.85472 0.00132 0.01419 0.02156 0.03563 1.89034 D64 -0.45230 0.00017 0.00290 0.00080 0.00366 -0.44863 D65 -0.00027 0.00000 0.00001 -0.00001 0.00000 -0.00027 D66 -0.50041 -0.00005 0.00311 -0.00027 0.00306 -0.49735 D67 -0.84871 -0.00011 0.00942 0.00851 0.01817 -0.83054 D68 -2.26574 -0.00134 -0.00572 -0.01611 -0.02157 -2.28731 D69 1.35480 0.00128 0.01731 0.02131 0.03871 1.39352 D70 -1.80784 -0.00111 -0.01440 -0.02050 -0.03503 -1.84287 D71 -1.35581 -0.00128 -0.01729 -0.02131 -0.03869 -1.39451 D72 -1.85595 -0.00132 -0.01419 -0.02156 -0.03563 -1.89158 D73 -2.20425 -0.00138 -0.00788 -0.01279 -0.02052 -2.22478 D74 2.66190 -0.00262 -0.02302 -0.03741 -0.06026 2.60164 D75 -0.00074 0.00000 0.00001 0.00001 0.00002 -0.00072 D76 1.81377 0.00151 0.00863 0.01692 0.02524 1.83900 D77 2.26579 0.00134 0.00574 0.01611 0.02157 2.28737 D78 1.76565 0.00129 0.00884 0.01585 0.02463 1.79029 D79 1.41735 0.00123 0.01514 0.02462 0.03974 1.45710 D80 0.00032 0.00000 0.00001 0.00000 0.00001 0.00033 D81 -2.66232 0.00262 0.02304 0.03743 0.06029 -2.60203 Item Value Threshold Converged? Maximum Force 0.006116 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.095694 0.001800 NO RMS Displacement 0.019718 0.001200 NO Predicted change in Energy=-2.103417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003280 -0.018354 -0.020901 2 1 0 0.028751 0.030803 1.059501 3 1 0 0.982526 0.024108 -0.474817 4 6 0 -1.110198 0.521337 -0.716171 5 1 0 -0.967129 0.882538 -1.729658 6 6 0 -2.398168 0.328696 -0.255722 7 1 0 -3.227872 0.544619 -0.921329 8 6 0 -2.643327 -0.413500 0.922859 9 1 0 -3.664994 -0.670996 1.186631 10 1 0 -2.008308 -0.273727 1.787707 11 1 0 -1.905878 -2.648382 1.539890 12 6 0 -1.747923 -2.293100 0.529969 13 6 0 -0.421215 -2.095156 0.055988 14 1 0 -2.516579 -2.583004 -0.171597 15 1 0 -0.213546 -2.239065 -0.994341 16 1 0 0.415390 -2.301370 0.710698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081994 0.000000 3 H 1.086120 1.806616 0.000000 4 C 1.414190 2.165834 2.164482 0.000000 5 H 2.158810 3.081661 2.472384 1.085399 0.000000 6 C 2.431270 2.776416 3.401451 1.381300 2.127699 7 H 3.394952 3.846204 4.265883 2.127716 2.424571 8 C 2.831373 2.712209 3.910474 2.431218 3.394878 9 H 3.910527 3.761972 4.984278 3.401367 4.265757 10 H 2.712271 2.184636 3.762022 2.776353 3.846149 11 H 3.601804 3.339400 4.420873 3.971150 4.902916 12 C 2.919196 2.972793 3.719462 3.143344 3.974950 13 C 2.119832 2.393577 2.596830 2.813710 3.514714 14 H 3.593996 3.850492 4.374095 3.451289 4.103453 15 H 2.433794 3.070712 2.611981 2.915679 3.294387 16 H 2.433656 2.389599 2.671130 3.511559 4.243108 6 7 8 9 10 6 C 0.000000 7 H 1.085387 0.000000 8 C 1.414217 2.158869 0.000000 9 H 2.164397 2.472305 1.086132 0.000000 10 H 2.165758 3.081543 1.082011 1.806578 0.000000 11 H 3.511348 4.242702 2.432952 2.670082 2.389747 12 C 2.813173 3.514138 2.118728 2.595687 2.393235 13 C 3.143337 3.975033 2.918427 3.718695 2.972427 14 H 2.915321 3.293944 2.433238 2.611402 3.070826 15 H 3.451309 4.103705 3.593353 4.373554 3.850132 16 H 3.970809 4.902706 3.600669 4.419747 3.338502 11 12 13 14 15 11 H 0.000000 12 C 1.082181 0.000000 13 C 2.170771 1.422671 0.000000 14 H 1.818356 1.080311 2.163409 0.000000 15 H 3.074712 2.163505 1.080290 2.469648 0.000000 16 H 2.489229 2.170865 1.082164 3.074769 1.818407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370022 -1.415484 0.484945 2 1 0 0.119816 -1.092497 1.486837 3 1 0 0.300397 -2.491995 0.358715 4 6 0 1.319231 -0.689052 -0.270853 5 1 0 1.894211 -1.209828 -1.029985 6 6 0 1.317402 0.692248 -0.270708 7 1 0 1.891175 1.214741 -1.029555 8 6 0 0.366029 1.415885 0.485102 9 1 0 0.293827 2.492278 0.359211 10 1 0 0.117076 1.092137 1.487079 11 1 0 -2.060554 1.242414 0.514334 12 6 0 -1.495543 0.709759 -0.239427 13 6 0 -1.494202 -0.712912 -0.239451 14 1 0 -1.399302 1.233273 -1.179502 15 1 0 -1.396678 -1.236373 -1.179400 16 1 0 -2.057601 -1.246813 0.514611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4061196 3.6777847 2.3586961 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4830771248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) 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. Keep R1 ints in memory in canonical form, NReq=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549281569 A.U. after 12 cycles Convg = 0.9487D-08 -V/T = 2.0106 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 -0.004355851 -0.020779127 -0.001836529 2 1 -0.000931575 0.002104404 0.003086782 3 1 0.000962222 0.002034883 -0.001194980 4 6 -0.000399110 -0.000799585 0.002887268 5 1 0.000701193 0.001492909 -0.001887058 6 6 0.002315227 -0.000376723 0.001914135 7 1 -0.002081275 0.001064195 -0.000902422 8 6 0.007446333 -0.019008685 -0.006040959 9 1 -0.001980677 0.001598439 -0.000135560 10 1 0.002059998 0.002537003 0.002014203 11 1 0.001539673 -0.004629103 0.001976549 12 6 -0.008881041 0.023756622 0.003544744 13 6 0.002602967 0.025474539 -0.000564354 14 1 -0.000426007 -0.004939278 -0.002362553 15 1 0.000131605 -0.004857466 -0.002566817 16 1 0.001296318 -0.004673026 0.002067551 ------------------------------------------------------------------- Cartesian Forces: Max 0.025474539 RMS 0.007083613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006138499 RMS 0.001459203 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.75D-03 DEPred=-2.10D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 8.4853D-01 1.0660D+00 Trust test= 1.31D+00 RLast= 3.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01651 0.01746 0.02294 0.02528 0.02945 Eigenvalues --- 0.04090 0.04252 0.04418 0.04790 0.05273 Eigenvalues --- 0.05511 0.05596 0.05946 0.06069 0.06259 Eigenvalues --- 0.06773 0.07601 0.08513 0.09219 0.09730 Eigenvalues --- 0.09877 0.11458 0.12709 0.13061 0.13134 Eigenvalues --- 0.16933 0.24693 0.24995 0.26832 0.27621 Eigenvalues --- 0.28202 0.28980 0.29173 0.30157 0.33480 Eigenvalues --- 0.35142 0.36579 0.36679 0.41476 0.48393 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.41029378D-04 EMin= 1.65132226D-02 Quartic linear search produced a step of 0.52182. Iteration 1 RMS(Cart)= 0.01544727 RMS(Int)= 0.00046650 Iteration 2 RMS(Cart)= 0.00019191 RMS(Int)= 0.00041523 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00041523 Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001008 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04467 0.00245 -0.00454 0.00881 0.00445 2.04912 R2 2.05247 0.00219 -0.00282 0.00453 0.00201 2.05448 R3 2.67243 0.00035 0.01459 -0.00105 0.01373 2.68616 R4 4.00590 -0.00614 0.00000 0.00000 -0.00005 4.00586 R5 4.59920 -0.00162 0.02374 0.03060 0.05425 4.65346 R6 4.59894 -0.00132 0.03036 0.02628 0.05662 4.65556 R7 4.52320 -0.00173 0.01813 0.01863 0.03686 4.56006 R8 4.90730 -0.00155 0.01569 0.01806 0.03353 4.94083 R9 2.05111 0.00235 -0.00328 0.00651 0.00324 2.05434 R10 2.61028 -0.00091 -0.01001 0.00322 -0.00667 2.60360 R11 5.31714 -0.00284 0.05497 0.00044 0.05545 5.37259 R12 2.05108 0.00236 -0.00328 0.00653 0.00324 2.05433 R13 2.67248 0.00037 0.01454 -0.00101 0.01372 2.68621 R14 5.31613 -0.00284 0.05487 0.00041 0.05533 5.37146 R15 2.05249 0.00218 -0.00281 0.00451 0.00201 2.05450 R16 2.04470 0.00245 -0.00455 0.00881 0.00444 2.04914 R17 4.59761 -0.00133 0.03031 0.02621 0.05650 4.65412 R18 4.00382 -0.00614 0.00000 0.00000 -0.00005 4.00377 R19 4.59815 -0.00162 0.02363 0.03057 0.05412 4.65227 R20 4.90514 -0.00155 0.01585 0.01808 0.03373 4.93886 R21 4.52256 -0.00173 0.01787 0.01853 0.03650 4.55906 R22 2.04503 0.00336 -0.00371 0.00947 0.00581 2.05084 R23 2.68846 0.00092 0.01661 0.00092 0.01742 2.70587 R24 2.04149 0.00317 -0.00455 0.00905 0.00467 2.04616 R25 2.04145 0.00318 -0.00454 0.00906 0.00468 2.04613 R26 2.04499 0.00336 -0.00372 0.00948 0.00582 2.05081 A1 1.96998 0.00067 -0.00813 0.00393 -0.00588 1.96410 A2 2.09064 -0.00142 -0.00977 -0.00845 -0.01926 2.07139 A3 2.03018 0.00243 0.00653 0.00643 0.01295 2.04313 A4 1.30503 0.00101 0.01158 0.00795 0.01975 1.32478 A5 2.08294 -0.00154 -0.00530 -0.00501 -0.01191 2.07102 A6 1.51770 0.00092 0.01213 0.00698 0.01952 1.53723 A7 1.57696 0.00135 0.01179 0.01194 0.02376 1.60073 A8 1.65485 0.00063 0.02608 0.00400 0.03011 1.68495 A9 2.26588 0.00204 0.01777 -0.00074 0.01691 2.28279 A10 0.76574 0.00162 -0.00740 -0.00209 -0.00968 0.75606 A11 2.07475 0.00059 -0.00466 -0.00248 -0.00712 2.06762 A12 2.10916 -0.00080 -0.00235 0.00163 -0.00118 2.10797 A13 2.07211 0.00014 0.00304 0.00227 0.00535 2.07746 A14 2.13344 0.00061 -0.00285 0.00578 0.00266 2.13610 A15 1.57795 0.00018 0.00248 -0.00022 0.00216 1.58012 A16 2.07215 0.00014 0.00302 0.00225 0.00532 2.07747 A17 2.10905 -0.00079 -0.00238 0.00166 -0.00118 2.10787 A18 1.57835 0.00018 0.00247 -0.00021 0.00217 1.58051 A19 2.07482 0.00059 -0.00463 -0.00251 -0.00714 2.06768 A20 2.13338 0.00061 -0.00299 0.00572 0.00246 2.13584 A21 2.08274 -0.00154 -0.00528 -0.00498 -0.01187 2.07087 A22 2.09046 -0.00143 -0.00979 -0.00844 -0.01927 2.07119 A23 2.26646 0.00204 0.01775 -0.00076 0.01687 2.28333 A24 1.65494 0.00063 0.02605 0.00399 0.03007 1.68501 A25 1.96987 0.00067 -0.00814 0.00391 -0.00590 1.96397 A26 1.57655 0.00135 0.01186 0.01196 0.02385 1.60040 A27 1.51762 0.00093 0.01223 0.00700 0.01965 1.53728 A28 1.30576 0.00101 0.01146 0.00789 0.01957 1.32534 A29 2.03099 0.00243 0.00641 0.00638 0.01277 2.04377 A30 0.76593 0.00162 -0.00739 -0.00209 -0.00968 0.75625 A31 0.81966 0.00047 -0.00576 -0.00190 -0.00791 0.81175 A32 0.84363 0.00062 -0.00854 -0.00186 -0.01052 0.83311 A33 2.13279 0.00160 0.01169 0.01127 0.02292 2.15570 A34 1.56363 -0.00018 -0.00244 0.00022 -0.00212 1.56151 A35 1.47491 0.00099 0.01881 0.01640 0.03528 1.51019 A36 1.90970 -0.00013 -0.00293 0.00118 -0.00199 1.90772 A37 0.73682 0.00132 -0.00628 0.00056 -0.00596 0.73087 A38 1.43162 0.00138 0.01780 0.01475 0.03282 1.46444 A39 2.32688 0.00029 -0.00615 -0.00066 -0.00703 2.31985 A40 1.37606 0.00091 0.01520 0.01221 0.02796 1.40402 A41 1.33942 0.00105 0.01711 0.01120 0.02858 1.36801 A42 1.73063 -0.00093 0.00124 -0.00027 0.00098 1.73161 A43 2.08324 0.00219 0.01064 0.01455 0.02530 2.10854 A44 2.08600 -0.00110 -0.00445 -0.00841 -0.01309 2.07291 A45 1.99775 0.00029 -0.00365 -0.00295 -0.00834 1.98940 A46 2.07659 -0.00044 -0.00590 -0.00279 -0.00931 2.06727 A47 1.90949 -0.00014 -0.00300 0.00115 -0.00210 1.90739 A48 0.73657 0.00132 -0.00628 0.00057 -0.00595 0.73063 A49 0.84350 0.00062 -0.00854 -0.00187 -0.01054 0.83296 A50 1.73068 -0.00094 0.00120 -0.00031 0.00091 1.73159 A51 2.08266 0.00219 0.01067 0.01456 0.02533 2.10799 A52 1.33900 0.00105 0.01714 0.01124 0.02865 1.36765 A53 0.81945 0.00046 -0.00574 -0.00192 -0.00791 0.81154 A54 2.32642 0.00029 -0.00620 -0.00069 -0.00711 2.31932 A55 1.37562 0.00091 0.01521 0.01222 0.02798 1.40361 A56 1.43163 0.00139 0.01783 0.01478 0.03288 1.46450 A57 1.56326 -0.00018 -0.00251 0.00021 -0.00221 1.56105 A58 1.47478 0.00099 0.01886 0.01641 0.03532 1.51010 A59 2.13239 0.00160 0.01172 0.01129 0.02296 2.15535 A60 2.07677 -0.00044 -0.00590 -0.00278 -0.00930 2.06746 A61 2.08617 -0.00110 -0.00442 -0.00841 -0.01306 2.07311 A62 1.99789 0.00029 -0.00364 -0.00294 -0.00833 1.98956 D1 2.65978 -0.00198 -0.01932 -0.01711 -0.03585 2.62393 D2 -0.73330 -0.00226 -0.03853 -0.01034 -0.04812 -0.78142 D3 0.09994 0.00214 0.03215 -0.00031 0.03110 0.13104 D4 2.99005 0.00186 0.01294 0.00646 0.01883 3.00888 D5 -1.45713 0.00084 0.00358 -0.01020 -0.00680 -1.46393 D6 1.43299 0.00057 -0.01562 -0.00342 -0.01907 1.41391 D7 -1.96926 -0.00046 0.00037 -0.01352 -0.01357 -1.98283 D8 0.92085 -0.00073 -0.01884 -0.00674 -0.02584 0.89501 D9 -2.89074 0.00022 0.02030 -0.00602 0.01438 -2.87636 D10 -0.00022 0.00000 0.00008 0.00001 0.00008 -0.00013 D11 -0.66088 0.00114 0.01967 0.00179 0.02127 -0.63961 D12 -0.00026 0.00000 0.00020 0.00008 0.00027 0.00002 D13 2.89027 -0.00021 -0.02002 0.00610 -0.01402 2.87624 D14 2.22960 0.00093 -0.00043 0.00788 0.00716 2.23677 D15 -2.22990 -0.00093 0.00065 -0.00780 -0.00687 -2.23677 D16 0.66062 -0.00114 -0.01957 -0.00178 -0.02117 0.63946 D17 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 D18 2.31023 0.00065 -0.01009 -0.00509 -0.01527 2.29496 D19 1.29291 -0.00071 -0.00838 -0.00783 -0.01621 1.27670 D20 -2.18049 -0.00059 -0.00453 -0.00530 -0.00973 -2.19022 D21 -0.10031 -0.00107 -0.01149 -0.00915 -0.02075 -0.12106 D22 1.91615 0.00023 -0.00217 0.00020 -0.00157 1.91458 D23 -1.79238 0.00123 -0.00559 0.00021 -0.00558 -1.79795 D24 -2.80970 -0.00013 -0.00388 -0.00253 -0.00651 -2.81622 D25 0.00008 0.00000 -0.00004 0.00000 -0.00004 0.00004 D26 2.08026 -0.00048 -0.00699 -0.00385 -0.01106 2.06921 D27 -2.18646 0.00082 0.00233 0.00550 0.00812 -2.17834 D28 -2.99034 -0.00186 -0.01311 -0.00647 -0.01902 -3.00936 D29 0.73396 0.00225 0.03827 0.01026 0.04779 0.78175 D30 -0.92146 0.00074 0.01877 0.00677 0.02580 -0.89566 D31 -1.43333 -0.00056 0.01555 0.00343 0.01901 -1.41432 D32 -0.10019 -0.00214 -0.03245 0.00023 -0.03149 -0.13167 D33 -2.65907 0.00197 0.01894 0.01697 0.03532 -2.62375 D34 1.96869 0.00046 -0.00056 0.01348 0.01334 1.98203 D35 1.45682 -0.00084 -0.00379 0.01014 0.00654 1.46336 D36 2.80961 0.00013 0.00378 0.00253 0.00641 2.81602 D37 1.79210 -0.00123 0.00550 -0.00019 0.00550 1.79760 D38 2.18687 -0.00082 -0.00239 -0.00550 -0.00818 2.17869 D39 0.00008 0.00000 -0.00004 0.00000 -0.00004 0.00004 D40 -2.07986 0.00048 0.00691 0.00385 0.01097 -2.06889 D41 -1.29266 0.00071 0.00818 0.00779 0.01597 -1.27670 D42 -2.31018 -0.00064 0.00991 0.00507 0.01506 -2.29512 D43 -1.91541 -0.00024 0.00202 -0.00024 0.00138 -1.91403 D44 2.18099 0.00058 0.00437 0.00526 0.00952 2.19051 D45 0.10105 0.00107 0.01132 0.00911 0.02053 0.12157 D46 0.38187 0.00025 -0.00755 -0.00131 -0.00902 0.37285 D47 0.83023 0.00074 -0.00946 -0.00182 -0.01145 0.81878 D48 0.33315 0.00012 -0.00787 -0.00338 -0.01122 0.32193 D49 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 D50 -1.45681 -0.00106 -0.02071 -0.01911 -0.03966 -1.49647 D51 2.22401 0.00137 0.01074 0.01042 0.02096 2.24498 D52 -0.00029 0.00000 0.00002 0.00000 0.00002 -0.00027 D53 0.44807 0.00049 -0.00190 -0.00052 -0.00241 0.44566 D54 -0.04901 -0.00013 -0.00030 -0.00208 -0.00219 -0.05120 D55 -0.38220 -0.00025 0.00759 0.00131 0.00905 -0.37314 D56 -1.83897 -0.00132 -0.01315 -0.01780 -0.03063 -1.86960 D57 1.84186 0.00112 0.01831 0.01172 0.02999 1.87185 D58 0.04820 0.00013 0.00030 0.00207 0.00219 0.05038 D59 0.49656 0.00062 -0.00161 0.00156 -0.00024 0.49632 D60 -0.00052 0.00000 -0.00002 0.00000 -0.00002 -0.00054 D61 -0.33371 -0.00012 0.00787 0.00338 0.01122 -0.32249 D62 -1.79048 -0.00118 -0.01286 -0.01573 -0.02846 -1.81894 D63 1.89034 0.00125 0.01859 0.01380 0.03216 1.92251 D64 -0.44863 -0.00049 0.00191 0.00050 0.00242 -0.44621 D65 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00028 D66 -0.49735 -0.00062 0.00160 -0.00157 0.00021 -0.49714 D67 -0.83054 -0.00074 0.00948 0.00181 0.01145 -0.81909 D68 -2.28731 -0.00180 -0.01125 -0.01730 -0.02823 -2.31554 D69 1.39352 0.00063 0.02020 0.01223 0.03239 1.42591 D70 -1.84287 -0.00112 -0.01828 -0.01170 -0.02994 -1.87281 D71 -1.39451 -0.00063 -0.02019 -0.01222 -0.03237 -1.42688 D72 -1.89158 -0.00125 -0.01859 -0.01378 -0.03215 -1.92373 D73 -2.22478 -0.00137 -0.01071 -0.01040 -0.02091 -2.24568 D74 2.60164 -0.00243 -0.03144 -0.02950 -0.06059 2.54105 D75 -0.00072 0.00000 0.00001 0.00002 0.00003 -0.00069 D76 1.83900 0.00131 0.01317 0.01780 0.03065 1.86965 D77 2.28737 0.00180 0.01126 0.01728 0.02822 2.31558 D78 1.79029 0.00118 0.01285 0.01572 0.02845 1.81873 D79 1.45710 0.00106 0.02074 0.01911 0.03969 1.49678 D80 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D81 -2.60203 0.00243 0.03146 0.02952 0.06063 -2.54141 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.083318 0.001800 NO RMS Displacement 0.015483 0.001200 NO Predicted change in Energy=-8.255344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004959 -0.023950 -0.029420 2 1 0 0.033503 0.051689 1.051604 3 1 0 0.979039 0.042007 -0.486981 4 6 0 -1.114476 0.542611 -0.713904 5 1 0 -0.965575 0.912293 -1.725327 6 6 0 -2.399159 0.350435 -0.254662 7 1 0 -3.234046 0.572933 -0.914399 8 6 0 -2.645983 -0.419209 0.914666 9 1 0 -3.674678 -0.653906 1.176762 10 1 0 -2.022107 -0.255734 1.786383 11 1 0 -1.893214 -2.678169 1.544018 12 6 0 -1.749283 -2.301197 0.536566 13 6 0 -0.413976 -2.102022 0.059508 14 1 0 -2.505298 -2.626169 -0.167172 15 1 0 -0.207913 -2.283155 -0.987923 16 1 0 0.416374 -2.333013 0.718990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084350 0.000000 3 H 1.087182 1.805928 0.000000 4 C 1.421457 2.162378 2.164464 0.000000 5 H 2.162275 3.074108 2.464229 1.087112 0.000000 6 C 2.433741 2.777306 3.400195 1.377768 2.129249 7 H 3.400950 3.848862 4.267863 2.129247 2.432843 8 C 2.832408 2.723993 3.913837 2.433691 3.400916 9 H 3.913893 3.776789 4.990934 3.400133 4.267826 10 H 2.723923 2.204528 3.776734 2.777154 3.848721 11 H 3.617471 3.377401 4.446814 4.009747 4.943739 12 C 2.923843 2.996608 3.739251 3.170788 4.007103 13 C 2.119808 2.413081 2.614575 2.843053 3.546265 14 H 3.611401 3.886110 4.400233 3.503494 4.161647 15 H 2.462504 3.109573 2.658229 2.980251 3.365814 16 H 2.463617 2.438037 2.722440 3.558918 4.291442 6 7 8 9 10 6 C 0.000000 7 H 1.087103 0.000000 8 C 1.421479 2.162324 0.000000 9 H 2.164400 2.464193 1.087194 0.000000 10 H 2.162285 3.074038 1.084359 1.805871 0.000000 11 H 3.558606 4.290841 2.462853 2.721421 2.437939 12 C 2.842452 3.545482 2.118704 2.613535 2.412549 13 C 3.170836 4.007078 2.923184 3.738646 2.996158 14 H 2.979781 3.365067 2.461877 2.657712 3.109472 15 H 3.503574 4.161745 3.610861 4.399860 3.885680 16 H 4.009503 4.943485 3.616484 4.445859 3.376478 11 12 13 14 15 11 H 0.000000 12 C 1.085258 0.000000 13 C 2.173445 1.431887 0.000000 14 H 1.818110 1.082780 2.167889 0.000000 15 H 3.067083 2.167997 1.082766 2.463588 0.000000 16 H 2.476691 2.173559 1.085243 3.067146 1.818178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366438 -1.416085 0.473830 2 1 0 0.142062 -1.102487 1.487303 3 1 0 0.319565 -2.495358 0.351618 4 6 0 1.336744 -0.687612 -0.266691 5 1 0 1.915618 -1.214469 -1.021103 6 6 0 1.335270 0.690156 -0.266583 7 1 0 1.912994 1.218372 -1.020914 8 6 0 0.363233 1.416322 0.473978 9 1 0 0.314404 2.495573 0.352226 10 1 0 0.139786 1.102040 1.487454 11 1 0 -2.092678 1.236645 0.517128 12 6 0 -1.506874 0.714735 -0.232691 13 6 0 -1.505952 -0.717152 -0.232734 14 1 0 -1.448150 1.230565 -1.182893 15 1 0 -1.446257 -1.233022 -1.182838 16 1 0 -2.090496 -1.240045 0.517361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4143654 3.6185579 2.3278939 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5902141477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550375358 A.U. after 12 cycles Convg = 0.2723D-08 -V/T = 2.0109 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 -0.005131765 -0.020936831 -0.000077569 2 1 -0.000643329 0.000576771 0.002069550 3 1 0.000469062 0.000712940 -0.001001924 4 6 0.001700917 -0.004141573 0.001273585 5 1 -0.000045803 0.001763433 -0.000734157 6 6 0.000628811 -0.004291461 0.001649035 7 1 -0.000884220 0.001640827 -0.000435686 8 6 0.009165265 -0.018800271 -0.005173548 9 1 -0.001151749 0.000465767 -0.000421079 10 1 0.001610138 0.000911795 0.001266168 11 1 0.001228479 -0.002407864 0.000682609 12 6 -0.009009006 0.025802745 0.003363895 13 6 0.002046441 0.027473759 -0.000593097 14 1 0.000011787 -0.003085697 -0.001496328 15 1 -0.000136809 -0.003108109 -0.001444240 16 1 0.000141780 -0.002576229 0.001072785 ------------------------------------------------------------------- Cartesian Forces: Max 0.027473759 RMS 0.007288184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006765833 RMS 0.001481848 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.09D-03 DEPred=-8.26D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.4270D+00 8.5841D-01 Trust test= 1.32D+00 RLast= 2.86D-01 DXMaxT set to 8.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01202 0.01727 0.02296 0.02504 0.02929 Eigenvalues --- 0.03891 0.04239 0.04403 0.04846 0.05448 Eigenvalues --- 0.05569 0.05654 0.06060 0.06126 0.06321 Eigenvalues --- 0.06850 0.07572 0.08579 0.09144 0.09554 Eigenvalues --- 0.09882 0.11296 0.12735 0.12825 0.13045 Eigenvalues --- 0.17079 0.24629 0.24845 0.26693 0.27510 Eigenvalues --- 0.27991 0.28790 0.29009 0.29390 0.33480 Eigenvalues --- 0.34817 0.36388 0.36593 0.40977 0.48365 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.41524033D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47478 -0.47478 Iteration 1 RMS(Cart)= 0.00912853 RMS(Int)= 0.00022845 Iteration 2 RMS(Cart)= 0.00009125 RMS(Int)= 0.00020404 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020404 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001445 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001622 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001763 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04912 0.00186 0.00211 0.00297 0.00515 2.05428 R2 2.05448 0.00221 0.00095 0.00144 0.00249 2.05697 R3 2.68616 -0.00038 0.00652 -0.00378 0.00276 2.68893 R4 4.00586 -0.00677 -0.00002 0.00000 0.00000 4.00586 R5 4.65346 -0.00266 0.02576 0.01925 0.04498 4.69844 R6 4.65556 -0.00266 0.02688 0.01034 0.03728 4.69284 R7 4.56006 -0.00274 0.01750 0.00649 0.02408 4.58414 R8 4.94083 -0.00248 0.01592 0.00569 0.02155 4.96238 R9 2.05434 0.00128 0.00154 0.00177 0.00330 2.05765 R10 2.60360 -0.00080 -0.00317 0.00026 -0.00283 2.60078 R11 5.37259 -0.00454 0.02633 -0.01989 0.00650 5.37909 R12 2.05433 0.00128 0.00154 0.00177 0.00331 2.05764 R13 2.68621 -0.00036 0.00652 -0.00374 0.00280 2.68901 R14 5.37146 -0.00453 0.02627 -0.01987 0.00647 5.37792 R15 2.05450 0.00221 0.00095 0.00144 0.00249 2.05699 R16 2.04914 0.00186 0.00211 0.00297 0.00515 2.05429 R17 4.65412 -0.00266 0.02683 0.01030 0.03718 4.69130 R18 4.00377 -0.00677 -0.00002 0.00000 0.00000 4.00377 R19 4.65227 -0.00265 0.02569 0.01925 0.04492 4.69719 R20 4.93886 -0.00248 0.01601 0.00564 0.02160 4.96046 R21 4.55906 -0.00273 0.01733 0.00651 0.02392 4.58298 R22 2.05084 0.00235 0.00276 0.00206 0.00486 2.05570 R23 2.70587 -0.00092 0.00827 -0.00355 0.00463 2.71051 R24 2.04616 0.00251 0.00222 0.00267 0.00503 2.05118 R25 2.04613 0.00251 0.00222 0.00267 0.00503 2.05116 R26 2.05081 0.00235 0.00276 0.00206 0.00486 2.05568 A1 1.96410 0.00037 -0.00279 0.00492 0.00153 1.96564 A2 2.07139 -0.00082 -0.00914 -0.00030 -0.00974 2.06165 A3 2.04313 0.00224 0.00615 0.00106 0.00713 2.05026 A4 1.32478 0.00086 0.00938 0.00292 0.01244 1.33722 A5 2.07102 -0.00170 -0.00566 -0.00196 -0.00807 2.06295 A6 1.53723 0.00081 0.00927 0.00180 0.01131 1.54853 A7 1.60073 0.00125 0.01128 0.00580 0.01716 1.61788 A8 1.68495 0.00019 0.01429 -0.00696 0.00732 1.69228 A9 2.28279 0.00162 0.00803 -0.00983 -0.00193 2.28086 A10 0.75606 0.00150 -0.00460 -0.00200 -0.00677 0.74929 A11 2.06762 0.00097 -0.00338 0.00299 -0.00033 2.06729 A12 2.10797 -0.00097 -0.00056 0.00203 0.00135 2.10933 A13 2.07746 0.00002 0.00254 -0.00116 0.00134 2.07880 A14 2.13610 0.00082 0.00126 0.00885 0.01004 2.14614 A15 1.58012 0.00000 0.00103 -0.00032 0.00068 1.58079 A16 2.07747 0.00002 0.00252 -0.00115 0.00133 2.07880 A17 2.10787 -0.00097 -0.00056 0.00205 0.00138 2.10925 A18 1.58051 0.00000 0.00103 -0.00032 0.00068 1.58120 A19 2.06768 0.00097 -0.00339 0.00297 -0.00037 2.06731 A20 2.13584 0.00082 0.00117 0.00886 0.00995 2.14579 A21 2.07087 -0.00169 -0.00564 -0.00195 -0.00805 2.06282 A22 2.07119 -0.00082 -0.00915 -0.00028 -0.00972 2.06147 A23 2.28333 0.00162 0.00801 -0.00984 -0.00196 2.28137 A24 1.68501 0.00019 0.01428 -0.00696 0.00731 1.69232 A25 1.96397 0.00037 -0.00280 0.00491 0.00152 1.96550 A26 1.60040 0.00125 0.01132 0.00579 0.01718 1.61758 A27 1.53728 0.00081 0.00933 0.00177 0.01134 1.54861 A28 1.32534 0.00086 0.00929 0.00292 0.01235 1.33769 A29 2.04377 0.00224 0.00606 0.00106 0.00705 2.05081 A30 0.75625 0.00150 -0.00459 -0.00199 -0.00676 0.74949 A31 0.81175 0.00051 -0.00376 0.00072 -0.00312 0.80863 A32 0.83311 0.00077 -0.00500 0.00190 -0.00316 0.82996 A33 2.15570 0.00151 0.01088 0.00766 0.01855 2.17426 A34 1.56151 0.00000 -0.00101 0.00031 -0.00067 1.56083 A35 1.51019 0.00068 0.01675 0.00881 0.02558 1.53577 A36 1.90772 -0.00004 -0.00094 0.00124 0.00025 1.90796 A37 0.73087 0.00128 -0.00283 0.00114 -0.00178 0.72909 A38 1.46444 0.00122 0.01558 0.00767 0.02340 1.48783 A39 2.31985 0.00048 -0.00334 0.00059 -0.00282 2.31703 A40 1.40402 0.00081 0.01327 0.00789 0.02143 1.42545 A41 1.36801 0.00079 0.01357 0.00472 0.01845 1.38646 A42 1.73161 -0.00071 0.00047 -0.00049 -0.00001 1.73160 A43 2.10854 0.00203 0.01201 0.01007 0.02212 2.13067 A44 2.07291 -0.00115 -0.00622 -0.00673 -0.01314 2.05976 A45 1.98940 0.00040 -0.00396 -0.00152 -0.00668 1.98272 A46 2.06727 -0.00055 -0.00442 -0.00108 -0.00592 2.06136 A47 1.90739 -0.00004 -0.00100 0.00125 0.00021 1.90760 A48 0.73063 0.00128 -0.00282 0.00114 -0.00177 0.72885 A49 0.83296 0.00077 -0.00501 0.00189 -0.00318 0.82978 A50 1.73159 -0.00071 0.00043 -0.00049 -0.00004 1.73155 A51 2.10799 0.00203 0.01203 0.01007 0.02214 2.13013 A52 1.36765 0.00080 0.01360 0.00475 0.01852 1.38617 A53 0.81154 0.00051 -0.00376 0.00071 -0.00313 0.80841 A54 2.31932 0.00048 -0.00337 0.00059 -0.00285 2.31646 A55 1.40361 0.00081 0.01329 0.00790 0.02145 1.42506 A56 1.46450 0.00122 0.01561 0.00768 0.02344 1.48794 A57 1.56105 0.00001 -0.00105 0.00033 -0.00069 1.56036 A58 1.51010 0.00068 0.01677 0.00880 0.02560 1.53570 A59 2.15535 0.00150 0.01090 0.00768 0.01859 2.17394 A60 2.06746 -0.00055 -0.00442 -0.00107 -0.00590 2.06156 A61 2.07311 -0.00115 -0.00620 -0.00674 -0.01314 2.05997 A62 1.98956 0.00041 -0.00395 -0.00151 -0.00668 1.98288 D1 2.62393 -0.00190 -0.01702 -0.00938 -0.02610 2.59782 D2 -0.78142 -0.00184 -0.02285 0.00702 -0.01556 -0.79698 D3 0.13104 0.00145 0.01477 -0.01549 -0.00101 0.13003 D4 3.00888 0.00151 0.00894 0.00091 0.00954 3.01842 D5 -1.46393 0.00063 -0.00323 -0.01348 -0.01686 -1.48079 D6 1.41391 0.00070 -0.00906 0.00292 -0.00631 1.40760 D7 -1.98283 -0.00035 -0.00644 -0.01167 -0.01811 -2.00094 D8 0.89501 -0.00029 -0.01227 0.00472 -0.00757 0.88745 D9 -2.87636 -0.00020 0.00683 -0.01713 -0.01026 -2.88662 D10 -0.00013 0.00000 0.00004 -0.00003 0.00001 -0.00012 D11 -0.63961 0.00080 0.01010 -0.00699 0.00309 -0.63652 D12 0.00002 0.00000 0.00013 -0.00003 0.00010 0.00012 D13 2.87624 0.00020 -0.00666 0.01708 0.01037 2.88662 D14 2.23677 0.00101 0.00340 0.01011 0.01346 2.25023 D15 -2.23677 -0.00101 -0.00326 -0.01015 -0.01336 -2.25013 D16 0.63946 -0.00080 -0.01005 0.00695 -0.00308 0.63637 D17 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D18 2.29496 0.00074 -0.00725 -0.00097 -0.00830 2.28666 D19 1.27670 -0.00046 -0.00769 -0.00125 -0.00899 1.26771 D20 -2.19022 -0.00040 -0.00462 -0.00237 -0.00701 -2.19723 D21 -0.12106 -0.00098 -0.00985 -0.00385 -0.01384 -0.13490 D22 1.91458 0.00040 -0.00075 0.00256 0.00208 1.91666 D23 -1.79795 0.00114 -0.00265 0.00141 -0.00130 -1.79925 D24 -2.81622 -0.00006 -0.00309 0.00114 -0.00199 -2.81821 D25 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00004 D26 2.06921 -0.00058 -0.00525 -0.00147 -0.00683 2.06237 D27 -2.17834 0.00080 0.00386 0.00494 0.00908 -2.16926 D28 -3.00936 -0.00151 -0.00903 -0.00084 -0.00956 -3.01891 D29 0.78175 0.00183 0.02269 -0.00697 0.01545 0.79721 D30 -0.89566 0.00029 0.01225 -0.00468 0.00760 -0.88806 D31 -1.41432 -0.00069 0.00902 -0.00288 0.00632 -1.40800 D32 -0.13167 -0.00144 -0.01495 0.01556 0.00090 -0.13077 D33 -2.62375 0.00190 0.01677 0.00943 0.02591 -2.59784 D34 1.98203 0.00035 0.00633 0.01172 0.01806 2.00008 D35 1.46336 -0.00063 0.00310 0.01352 0.01678 1.48014 D36 2.81602 0.00006 0.00304 -0.00109 0.00198 2.81800 D37 1.79760 -0.00114 0.00261 -0.00136 0.00132 1.79892 D38 2.17869 -0.00080 -0.00388 -0.00491 -0.00908 2.16961 D39 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00004 D40 -2.06889 0.00058 0.00521 0.00150 0.00682 -2.06207 D41 -1.27670 0.00045 0.00758 0.00131 0.00894 -1.26776 D42 -2.29512 -0.00074 0.00715 0.00104 0.00827 -2.28684 D43 -1.91403 -0.00040 0.00066 -0.00252 -0.00212 -1.91615 D44 2.19051 0.00040 0.00452 0.00241 0.00695 2.19746 D45 0.12157 0.00098 0.00975 0.00390 0.01378 0.13535 D46 0.37285 0.00040 -0.00428 0.00281 -0.00151 0.37134 D47 0.81878 0.00091 -0.00543 0.00209 -0.00342 0.81537 D48 0.32193 0.00025 -0.00533 0.00151 -0.00382 0.31811 D49 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D50 -1.49647 -0.00080 -0.01883 -0.01026 -0.02896 -1.52543 D51 2.24498 0.00134 0.00995 0.00670 0.01649 2.26147 D52 -0.00027 0.00000 0.00001 -0.00001 0.00000 -0.00027 D53 0.44566 0.00050 -0.00115 -0.00072 -0.00191 0.44375 D54 -0.05120 -0.00015 -0.00104 -0.00131 -0.00231 -0.05350 D55 -0.37314 -0.00041 0.00430 -0.00282 0.00151 -0.37163 D56 -1.86960 -0.00121 -0.01454 -0.01308 -0.02745 -1.89705 D57 1.87185 0.00094 0.01424 0.00388 0.01800 1.88985 D58 0.05038 0.00015 0.00104 0.00130 0.00230 0.05269 D59 0.49632 0.00065 -0.00012 0.00059 0.00040 0.49671 D60 -0.00054 0.00000 -0.00001 0.00001 0.00000 -0.00054 D61 -0.32249 -0.00025 0.00533 -0.00151 0.00382 -0.31867 D62 -1.81894 -0.00106 -0.01351 -0.01176 -0.02515 -1.84409 D63 1.92251 0.00109 0.01527 0.00520 0.02031 1.94281 D64 -0.44621 -0.00050 0.00115 0.00070 0.00189 -0.44433 D65 -0.00028 0.00000 -0.00001 -0.00001 -0.00002 -0.00030 D66 -0.49714 -0.00065 0.00010 -0.00060 -0.00042 -0.49756 D67 -0.81909 -0.00091 0.00544 -0.00211 0.00340 -0.81569 D68 -2.31554 -0.00171 -0.01340 -0.01236 -0.02557 -2.34110 D69 1.42591 0.00044 0.01538 0.00459 0.01989 1.44580 D70 -1.87281 -0.00094 -0.01422 -0.00387 -0.01796 -1.89077 D71 -1.42688 -0.00044 -0.01537 -0.00458 -0.01987 -1.44675 D72 -1.92373 -0.00109 -0.01526 -0.00517 -0.02027 -1.94400 D73 -2.24568 -0.00134 -0.00993 -0.00668 -0.01645 -2.26213 D74 2.54105 -0.00215 -0.02877 -0.01693 -0.04541 2.49564 D75 -0.00069 0.00000 0.00002 0.00002 0.00004 -0.00065 D76 1.86965 0.00121 0.01455 0.01305 0.02744 1.89710 D77 2.31558 0.00171 0.01340 0.01234 0.02554 2.34112 D78 1.81873 0.00106 0.01351 0.01175 0.02513 1.84387 D79 1.49678 0.00080 0.01884 0.01024 0.02895 1.52574 D80 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D81 -2.54141 0.00215 0.02878 0.01695 0.04544 -2.49596 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.052993 0.001800 NO RMS Displacement 0.009153 0.001200 NO Predicted change in Energy=-3.219935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004074 -0.024024 -0.031980 2 1 0 0.034419 0.066244 1.050657 3 1 0 0.978325 0.055407 -0.493951 4 6 0 -1.115599 0.545888 -0.713458 5 1 0 -0.965228 0.928504 -1.721728 6 6 0 -2.398887 0.353919 -0.254712 7 1 0 -3.236261 0.588671 -0.909923 8 6 0 -2.648227 -0.419744 0.913232 9 1 0 -3.681980 -0.641466 1.172175 10 1 0 -2.027147 -0.242149 1.787571 11 1 0 -1.880264 -2.694985 1.542873 12 6 0 -1.750371 -2.301559 0.537032 13 6 0 -0.412776 -2.102061 0.059155 14 1 0 -2.497826 -2.653296 -0.167078 15 1 0 -0.206324 -2.311198 -0.985735 16 1 0 0.410469 -2.352707 0.724579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087076 0.000000 3 H 1.088501 1.810218 0.000000 4 C 1.422920 2.159792 2.161776 0.000000 5 H 2.164803 3.070652 2.459092 1.088859 0.000000 6 C 2.434662 2.776278 3.398809 1.376273 2.130179 7 H 3.404881 3.848916 4.268506 2.130173 2.435591 8 C 2.835766 2.729773 3.918905 2.434649 3.404890 9 H 3.918957 3.785135 4.998005 3.398784 4.268515 10 H 2.729683 2.210928 3.785069 2.776161 3.848803 11 H 3.624126 3.395980 4.459243 4.022313 4.962317 12 C 2.925833 3.009282 3.750200 3.174054 4.018925 13 C 2.119807 2.425822 2.625978 2.846494 3.558240 14 H 3.626310 3.910376 4.418998 3.527586 4.194650 15 H 2.486306 3.139599 2.691852 3.010624 3.407828 16 H 2.483343 2.469629 2.757951 3.577526 4.317790 6 7 8 9 10 6 C 0.000000 7 H 1.088856 0.000000 8 C 1.422961 2.164851 0.000000 9 H 2.161742 2.459073 1.088512 0.000000 10 H 2.159724 3.070618 1.087083 1.810150 0.000000 11 H 3.577164 4.317099 2.482527 2.756907 2.469384 12 C 2.845874 3.557384 2.118703 2.624963 2.425206 13 C 3.174112 4.018859 2.925215 3.749646 3.008803 14 H 3.010118 3.406972 2.485648 2.691334 3.139399 15 H 3.527687 4.194700 3.625819 4.418683 3.909934 16 H 4.022103 4.962050 3.623197 4.458343 3.395052 11 12 13 14 15 11 H 0.000000 12 C 1.087830 0.000000 13 C 2.169448 1.434339 0.000000 14 H 1.818531 1.085439 2.168519 0.000000 15 H 3.056670 2.168638 1.085428 2.457277 0.000000 16 H 2.456465 2.169566 1.087817 3.056728 1.818607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367151 -1.417763 0.471086 2 1 0 0.158442 -1.105665 1.491267 3 1 0 0.334092 -2.498880 0.348905 4 6 0 1.338559 -0.686930 -0.268474 5 1 0 1.926574 -1.215933 -1.016811 6 6 0 1.337142 0.689343 -0.268374 7 1 0 1.923978 1.219657 -1.016703 8 6 0 0.364069 1.418001 0.471224 9 1 0 0.329153 2.499123 0.349511 10 1 0 0.156179 1.105262 1.491383 11 1 0 -2.110601 1.226610 0.519352 12 6 0 -1.508333 0.716017 -0.228941 13 6 0 -1.507488 -0.718321 -0.228981 14 1 0 -1.478782 1.227437 -1.185892 15 1 0 -1.477031 -1.229840 -1.185838 16 1 0 -2.108598 -1.229854 0.519582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117905 3.6023800 2.3192945 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2600832220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 8169937 trying DSYEV. SCF Done: E(RB3LYP) = -234.550813683 A.U. after 12 cycles Convg = 0.3797D-08 -V/T = 2.0111 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 -0.004620267 -0.022210670 0.001268848 2 1 -0.000239854 -0.000422324 0.000499605 3 1 -0.000106736 -0.000053083 -0.000250011 4 6 0.001080159 -0.003517246 -0.000335680 5 1 -0.000331892 0.001149981 0.000250045 6 6 -0.000087113 -0.003689096 0.000075788 7 1 0.000099841 0.001222766 0.000099179 8 6 0.009968306 -0.020028952 -0.003941977 9 1 -0.000060993 -0.000052409 -0.000268741 10 1 0.000595560 -0.000293535 0.000204056 11 1 0.000679431 -0.000798819 -0.000390004 12 6 -0.010971807 0.024983171 0.004431658 13 6 0.004371661 0.027300454 -0.001056523 14 1 0.000472460 -0.001243556 -0.000456085 15 1 -0.000310780 -0.001361666 -0.000175300 16 1 -0.000537977 -0.000985015 0.000045142 ------------------------------------------------------------------- Cartesian Forces: Max 0.027300454 RMS 0.007359711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007003422 RMS 0.001464685 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.38D-04 DEPred=-3.22D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.4437D+00 5.6353D-01 Trust test= 1.36D+00 RLast= 1.88D-01 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01020 0.01722 0.02345 0.02482 0.02921 Eigenvalues --- 0.03632 0.04224 0.04384 0.04894 0.05385 Eigenvalues --- 0.05610 0.05678 0.06016 0.06127 0.06327 Eigenvalues --- 0.06793 0.07535 0.08603 0.09082 0.09244 Eigenvalues --- 0.09865 0.11315 0.12764 0.12876 0.13046 Eigenvalues --- 0.17131 0.24601 0.24762 0.26566 0.27454 Eigenvalues --- 0.27837 0.28623 0.28890 0.29535 0.33480 Eigenvalues --- 0.35345 0.36269 0.36634 0.40508 0.48152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.79150422D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29469 -1.89634 0.60165 Iteration 1 RMS(Cart)= 0.00497045 RMS(Int)= 0.00018881 Iteration 2 RMS(Cart)= 0.00004996 RMS(Int)= 0.00018051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018051 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001061 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05428 0.00087 0.00399 -0.00185 0.00206 2.05633 R2 2.05697 0.00185 0.00202 -0.00162 0.00033 2.05729 R3 2.68893 0.00032 -0.00468 0.00186 -0.00280 2.68613 R4 4.00586 -0.00700 0.00003 0.00000 0.00005 4.00590 R5 4.69844 -0.00351 0.02559 0.00454 0.03013 4.72856 R6 4.69284 -0.00361 0.01420 0.00439 0.01862 4.71146 R7 4.58414 -0.00349 0.00900 -0.00384 0.00506 4.58920 R8 4.96238 -0.00320 0.00772 -0.00006 0.00767 4.97005 R9 2.05765 0.00013 0.00233 -0.00135 0.00098 2.05862 R10 2.60078 -0.00100 0.00036 -0.00105 -0.00068 2.60009 R11 5.37909 -0.00446 -0.02494 -0.00208 -0.02707 5.35203 R12 2.05764 0.00013 0.00233 -0.00135 0.00098 2.05862 R13 2.68901 0.00033 -0.00463 0.00184 -0.00276 2.68624 R14 5.37792 -0.00446 -0.02492 -0.00206 -0.02702 5.35090 R15 2.05699 0.00185 0.00202 -0.00162 0.00032 2.05731 R16 2.05429 0.00088 0.00399 -0.00185 0.00206 2.05635 R17 4.69130 -0.00361 0.01414 0.00438 0.01854 4.70983 R18 4.00377 -0.00700 0.00003 0.00000 0.00005 4.00382 R19 4.69719 -0.00351 0.02560 0.00453 0.03012 4.72731 R20 4.96046 -0.00320 0.00767 -0.00008 0.00760 4.96806 R21 4.58298 -0.00349 0.00901 -0.00382 0.00509 4.58806 R22 2.05570 0.00150 0.00279 -0.00150 0.00124 2.05694 R23 2.71051 0.00025 -0.00448 0.00412 -0.00037 2.71014 R24 2.05118 0.00158 0.00370 -0.00104 0.00261 2.05379 R25 2.05116 0.00158 0.00370 -0.00104 0.00261 2.05377 R26 2.05568 0.00150 0.00280 -0.00150 0.00124 2.05692 A1 1.96564 -0.00005 0.00552 -0.00085 0.00542 1.97105 A2 2.06165 -0.00043 -0.00102 0.00110 0.00051 2.06216 A3 2.05026 0.00202 0.00144 -0.00239 -0.00100 2.04926 A4 1.33722 0.00080 0.00423 -0.00080 0.00328 1.34050 A5 2.06295 -0.00157 -0.00328 0.00144 -0.00122 2.06173 A6 1.54853 0.00079 0.00289 0.00173 0.00440 1.55294 A7 1.61788 0.00110 0.00791 0.00039 0.00822 1.62611 A8 1.69228 0.00011 -0.00863 -0.00157 -0.01021 1.68207 A9 2.28086 0.00141 -0.01268 -0.00262 -0.01521 2.26565 A10 0.74929 0.00128 -0.00293 -0.00147 -0.00434 0.74495 A11 2.06729 0.00103 0.00385 0.00053 0.00404 2.07133 A12 2.10933 -0.00092 0.00247 0.00087 0.00343 2.11276 A13 2.07880 -0.00011 -0.00148 -0.00018 -0.00183 2.07698 A14 2.14614 0.00074 0.01139 0.00344 0.01491 2.16105 A15 1.58079 0.00012 -0.00042 0.00049 0.00008 1.58088 A16 2.07880 -0.00011 -0.00148 -0.00017 -0.00181 2.07699 A17 2.10925 -0.00092 0.00250 0.00086 0.00345 2.11271 A18 1.58120 0.00012 -0.00042 0.00048 0.00008 1.58128 A19 2.06731 0.00103 0.00382 0.00053 0.00402 2.07133 A20 2.14579 0.00074 0.01141 0.00345 0.01494 2.16073 A21 2.06282 -0.00157 -0.00328 0.00143 -0.00123 2.06159 A22 2.06147 -0.00043 -0.00099 0.00110 0.00055 2.06202 A23 2.28137 0.00141 -0.01268 -0.00261 -0.01520 2.26617 A24 1.69232 0.00011 -0.00863 -0.00156 -0.01019 1.68213 A25 1.96550 -0.00005 0.00552 -0.00084 0.00541 1.97091 A26 1.61758 0.00110 0.00789 0.00039 0.00820 1.62578 A27 1.54861 0.00079 0.00285 0.00171 0.00435 1.55296 A28 1.33769 0.00080 0.00421 -0.00080 0.00327 1.34095 A29 2.05081 0.00202 0.00144 -0.00239 -0.00100 2.04981 A30 0.74949 0.00128 -0.00293 -0.00147 -0.00434 0.74515 A31 0.80863 0.00064 0.00072 0.00064 0.00144 0.81008 A32 0.82996 0.00085 0.00224 0.00079 0.00308 0.83303 A33 2.17426 0.00150 0.01023 0.00385 0.01410 2.18836 A34 1.56083 -0.00013 0.00041 -0.00049 -0.00009 1.56074 A35 1.53577 0.00051 0.01190 0.00200 0.01387 1.54963 A36 1.90796 -0.00007 0.00152 0.00009 0.00166 1.90963 A37 0.72909 0.00103 0.00128 -0.00064 0.00077 0.72986 A38 1.48783 0.00102 0.01055 0.00235 0.01281 1.50064 A39 2.31703 0.00044 0.00058 -0.00026 0.00041 2.31744 A40 1.42545 0.00077 0.01093 0.00360 0.01430 1.43975 A41 1.38646 0.00065 0.00669 0.00292 0.00950 1.39596 A42 1.73160 -0.00051 -0.00060 0.00014 -0.00048 1.73112 A43 2.13067 0.00174 0.01342 0.00297 0.01637 2.14704 A44 2.05976 -0.00099 -0.00914 -0.00079 -0.00984 2.04992 A45 1.98272 0.00035 -0.00363 -0.00091 -0.00393 1.97879 A46 2.06136 -0.00060 -0.00206 -0.00190 -0.00378 2.05758 A47 1.90760 -0.00007 0.00153 0.00010 0.00169 1.90928 A48 0.72885 0.00103 0.00128 -0.00064 0.00076 0.72962 A49 0.82978 0.00085 0.00223 0.00079 0.00307 0.83284 A50 1.73155 -0.00051 -0.00060 0.00015 -0.00048 1.73107 A51 2.13013 0.00174 0.01342 0.00298 0.01639 2.14652 A52 1.38617 0.00065 0.00674 0.00293 0.00956 1.39573 A53 0.80841 0.00064 0.00071 0.00065 0.00143 0.80984 A54 2.31646 0.00044 0.00058 -0.00025 0.00042 2.31689 A55 1.42506 0.00077 0.01094 0.00361 0.01432 1.43938 A56 1.48794 0.00102 0.01057 0.00235 0.01284 1.50078 A57 1.56036 -0.00012 0.00043 -0.00048 -0.00007 1.56029 A58 1.53570 0.00050 0.01189 0.00201 0.01386 1.54956 A59 2.17394 0.00150 0.01025 0.00386 0.01414 2.18808 A60 2.06156 -0.00059 -0.00205 -0.00191 -0.00379 2.05777 A61 2.05997 -0.00099 -0.00916 -0.00079 -0.00985 2.05011 A62 1.98288 0.00035 -0.00363 -0.00091 -0.00393 1.97895 D1 2.59782 -0.00177 -0.01223 -0.00203 -0.01471 2.58311 D2 -0.79698 -0.00176 0.00881 0.00339 0.01184 -0.78513 D3 0.13003 0.00137 -0.02002 -0.00429 -0.02398 0.10606 D4 3.01842 0.00138 0.00102 0.00113 0.00258 3.02100 D5 -1.48079 0.00062 -0.01773 -0.00563 -0.02332 -1.50410 D6 1.40760 0.00064 0.00330 -0.00020 0.00324 1.41084 D7 -2.00094 -0.00010 -0.01529 -0.00386 -0.01910 -2.02004 D8 0.88745 -0.00009 0.00575 0.00156 0.00746 0.89490 D9 -2.88662 -0.00017 -0.02194 -0.00559 -0.02754 -2.91417 D10 -0.00012 0.00000 -0.00004 -0.00001 -0.00005 -0.00018 D11 -0.63652 0.00078 -0.00879 -0.00105 -0.00986 -0.64637 D12 0.00012 0.00000 -0.00003 -0.00003 -0.00006 0.00006 D13 2.88662 0.00017 0.02187 0.00555 0.02743 2.91405 D14 2.25023 0.00096 0.01312 0.00451 0.01763 2.26785 D15 -2.25013 -0.00096 -0.01316 -0.00454 -0.01770 -2.26783 D16 0.63637 -0.00078 0.00874 0.00103 0.00979 0.64616 D17 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D18 2.28666 0.00046 -0.00156 -0.00230 -0.00373 2.28293 D19 1.26771 -0.00026 -0.00189 -0.00061 -0.00245 1.26526 D20 -2.19723 -0.00032 -0.00322 -0.00181 -0.00501 -2.20224 D21 -0.13490 -0.00092 -0.00543 -0.00377 -0.00917 -0.14407 D22 1.91666 0.00038 0.00364 -0.00215 0.00138 1.91804 D23 -1.79925 0.00078 0.00167 -0.00048 0.00130 -1.79795 D24 -2.81821 0.00006 0.00135 0.00122 0.00259 -2.81562 D25 0.00004 0.00000 0.00002 0.00001 0.00003 0.00006 D26 2.06237 -0.00061 -0.00220 -0.00194 -0.00413 2.05824 D27 -2.16926 0.00070 0.00687 -0.00033 0.00642 -2.16284 D28 -3.01891 -0.00138 -0.00093 -0.00111 -0.00247 -3.02138 D29 0.79721 0.00176 -0.00875 -0.00336 -0.01175 0.78545 D30 -0.88806 0.00009 -0.00568 -0.00155 -0.00738 -0.89544 D31 -1.40800 -0.00063 -0.00326 0.00021 -0.00318 -1.41118 D32 -0.13077 -0.00136 0.02011 0.00433 0.02411 -0.10667 D33 -2.59784 0.00177 0.01229 0.00207 0.01482 -2.58302 D34 2.00008 0.00010 0.01536 0.00389 0.01919 2.01928 D35 1.48014 -0.00062 0.01778 0.00565 0.02339 1.50353 D36 2.81800 -0.00006 -0.00129 -0.00120 -0.00252 2.81548 D37 1.79892 -0.00078 -0.00161 0.00049 -0.00123 1.79769 D38 2.16961 -0.00070 -0.00683 0.00034 -0.00638 2.16323 D39 0.00004 0.00000 0.00002 0.00001 0.00003 0.00006 D40 -2.06207 0.00060 0.00223 0.00194 0.00417 -2.05790 D41 -1.26776 0.00026 0.00197 0.00064 0.00256 -1.26520 D42 -2.28684 -0.00046 0.00165 0.00232 0.00384 -2.28300 D43 -1.91615 -0.00038 -0.00358 0.00217 -0.00130 -1.91745 D44 2.19746 0.00032 0.00327 0.00184 0.00510 2.20256 D45 0.13535 0.00092 0.00549 0.00378 0.00925 0.14460 D46 0.37134 0.00052 0.00347 0.00063 0.00415 0.37550 D47 0.81537 0.00093 0.00247 0.00067 0.00320 0.81857 D48 0.31811 0.00039 0.00181 0.00131 0.00309 0.32120 D49 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D50 -1.52543 -0.00053 -0.01363 -0.00209 -0.01580 -1.54123 D51 2.26147 0.00131 0.00874 0.00401 0.01282 2.27428 D52 -0.00027 0.00000 -0.00001 0.00000 -0.00002 -0.00029 D53 0.44375 0.00041 -0.00102 0.00004 -0.00097 0.44278 D54 -0.05350 -0.00013 -0.00167 0.00068 -0.00108 -0.05458 D55 -0.37163 -0.00052 -0.00349 -0.00063 -0.00418 -0.37582 D56 -1.89705 -0.00105 -0.01712 -0.00272 -0.01997 -1.91702 D57 1.88985 0.00079 0.00526 0.00338 0.00865 1.89850 D58 0.05269 0.00013 0.00167 -0.00068 0.00107 0.05376 D59 0.49671 0.00054 0.00066 -0.00064 0.00012 0.49683 D60 -0.00054 0.00000 0.00001 0.00000 0.00001 -0.00053 D61 -0.31867 -0.00039 -0.00181 -0.00132 -0.00310 -0.32177 D62 -1.84409 -0.00092 -0.01544 -0.00340 -0.01889 -1.86297 D63 1.94281 0.00092 0.00694 0.00269 0.00973 1.95255 D64 -0.44433 -0.00041 0.00099 -0.00004 0.00094 -0.44339 D65 -0.00030 0.00000 -0.00002 0.00000 -0.00002 -0.00032 D66 -0.49756 -0.00054 -0.00067 0.00064 -0.00013 -0.49768 D67 -0.81569 -0.00093 -0.00249 -0.00067 -0.00323 -0.81892 D68 -2.34110 -0.00146 -0.01612 -0.00276 -0.01902 -2.36012 D69 1.44580 0.00038 0.00626 0.00333 0.00960 1.45540 D70 -1.89077 -0.00079 -0.00524 -0.00336 -0.00861 -1.89938 D71 -1.44675 -0.00037 -0.00624 -0.00332 -0.00957 -1.45631 D72 -1.94400 -0.00091 -0.00690 -0.00267 -0.00967 -1.95368 D73 -2.26213 -0.00131 -0.00872 -0.00399 -0.01278 -2.27491 D74 2.49564 -0.00183 -0.02234 -0.00608 -0.02857 2.46707 D75 -0.00065 0.00000 0.00003 0.00002 0.00005 -0.00059 D76 1.89710 0.00104 0.01709 0.00270 0.01993 1.91702 D77 2.34112 0.00146 0.01608 0.00275 0.01897 2.36009 D78 1.84387 0.00092 0.01543 0.00339 0.01886 1.86273 D79 1.52574 0.00053 0.01361 0.00207 0.01576 1.54149 D80 0.00032 0.00000 -0.00002 -0.00001 -0.00003 0.00029 D81 -2.49596 0.00183 0.02236 0.00608 0.02859 -2.46738 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.022389 0.001800 NO RMS Displacement 0.004977 0.001200 NO Predicted change in Energy=-9.247959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000720 -0.019627 -0.030562 2 1 0 0.033549 0.072083 1.053190 3 1 0 0.980619 0.063416 -0.494553 4 6 0 -1.115162 0.536250 -0.715769 5 1 0 -0.966869 0.933395 -1.719277 6 6 0 -2.398106 0.344352 -0.257120 7 1 0 -3.234792 0.594114 -0.908515 8 6 0 -2.650949 -0.416268 0.916843 9 1 0 -3.686115 -0.634470 1.173841 10 1 0 -2.026467 -0.236109 1.789592 11 1 0 -1.871133 -2.700425 1.538337 12 6 0 -1.751881 -2.296335 0.534697 13 6 0 -0.414468 -2.096851 0.056889 14 1 0 -2.493661 -2.664284 -0.169256 15 1 0 -0.207900 -2.323046 -0.985856 16 1 0 0.402306 -2.360751 0.726228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088165 0.000000 3 H 1.088673 1.814532 0.000000 4 C 1.421439 2.159677 2.159816 0.000000 5 H 2.166438 3.070711 2.459578 1.089377 0.000000 6 C 2.435420 2.775606 3.398688 1.375911 2.129158 7 H 3.406861 3.847447 4.268804 2.129162 2.432266 8 C 2.842291 2.731960 3.925611 2.435438 3.406882 9 H 3.925653 3.788096 5.004896 3.398678 4.268797 10 H 2.731937 2.209284 3.788086 2.775581 3.847421 11 H 3.625820 3.398527 4.461384 4.016037 4.963304 12 C 2.927368 3.010979 3.754242 3.161110 4.015943 13 C 2.119833 2.428499 2.630039 2.832171 3.555601 14 H 3.637059 3.920315 4.429083 3.527372 4.204396 15 H 2.502248 3.154782 2.710932 3.011917 3.423207 16 H 2.493195 2.482251 2.775128 3.574168 4.325105 6 7 8 9 10 6 C 0.000000 7 H 1.089375 0.000000 8 C 1.421499 2.166489 0.000000 9 H 2.159793 2.459536 1.088681 0.000000 10 H 2.159648 3.070684 1.088175 1.814461 0.000000 11 H 3.573798 4.324423 2.492337 2.774020 2.481957 12 C 2.831573 3.554797 2.118729 2.628985 2.427898 13 C 3.161153 4.015908 2.926726 3.753639 3.010508 14 H 3.011434 3.422417 2.501585 2.710351 3.154582 15 H 3.527473 4.204506 3.636558 4.428719 3.919898 16 H 4.015826 4.963073 3.624874 4.460447 3.397614 11 12 13 14 15 11 H 0.000000 12 C 1.088487 0.000000 13 C 2.163530 1.434143 0.000000 14 H 1.817890 1.086819 2.167063 0.000000 15 H 3.046360 2.167180 1.086808 2.451118 0.000000 16 H 2.437914 2.163643 1.088475 3.046415 1.817967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370589 -1.420993 0.474878 2 1 0 0.164832 -1.104790 1.495556 3 1 0 0.341657 -2.502296 0.351775 4 6 0 1.329774 -0.686671 -0.274271 5 1 0 1.929989 -1.214123 -1.014729 6 6 0 1.328267 0.689240 -0.274151 7 1 0 1.927279 1.218142 -1.014546 8 6 0 0.367274 1.421296 0.475012 9 1 0 0.336302 2.502597 0.352305 10 1 0 0.162367 1.104492 1.495685 11 1 0 -2.116312 1.217188 0.518426 12 6 0 -1.502804 0.715816 -0.227923 13 6 0 -1.501841 -0.718327 -0.227945 14 1 0 -1.490712 1.224233 -1.188412 15 1 0 -1.488789 -1.226884 -1.188336 16 1 0 -2.114164 -1.220725 0.518671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3980396 3.6170774 2.3254676 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3221625855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551025315 A.U. after 11 cycles Convg = 0.4781D-08 -V/T = 2.0111 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 -0.004690534 -0.024614177 0.001434015 2 1 0.000035354 -0.000521704 -0.000287170 3 1 -0.000136985 -0.000130749 0.000218139 4 6 -0.000417036 -0.000685537 -0.000654317 5 1 -0.000128694 0.000216834 0.000336636 6 6 0.000075485 -0.000614161 -0.000830580 7 1 0.000248521 0.000277813 0.000204200 8 6 0.010751773 -0.022300908 -0.004092394 9 1 0.000270648 -0.000072364 0.000070384 10 1 -0.000070172 -0.000534354 -0.000248806 11 1 0.000129765 -0.000150797 -0.000451581 12 6 -0.012159582 0.023336295 0.005341328 13 6 0.006244874 0.026104603 -0.001240903 14 1 0.000463724 0.000012764 0.000109999 15 1 -0.000278953 -0.000100687 0.000376290 16 1 -0.000338189 -0.000222872 -0.000285241 ------------------------------------------------------------------- Cartesian Forces: Max 0.026104603 RMS 0.007509541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007187273 RMS 0.001485365 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.12D-04 DEPred=-9.25D-05 R= 2.29D+00 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4437D+00 4.2460D-01 Trust test= 2.29D+00 RLast= 1.42D-01 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01039 0.01726 0.02336 0.02461 0.02652 Eigenvalues --- 0.02919 0.04243 0.04366 0.04569 0.04936 Eigenvalues --- 0.05640 0.05669 0.05836 0.06138 0.06361 Eigenvalues --- 0.06787 0.07499 0.08585 0.09029 0.09043 Eigenvalues --- 0.09830 0.11416 0.12802 0.13071 0.13105 Eigenvalues --- 0.17105 0.24608 0.24740 0.26473 0.27397 Eigenvalues --- 0.27744 0.28525 0.28822 0.29789 0.33480 Eigenvalues --- 0.35311 0.36576 0.36765 0.41872 0.48655 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.81590136D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92254 -1.90110 1.39540 -0.41685 Iteration 1 RMS(Cart)= 0.00151856 RMS(Int)= 0.00012679 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00012653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012653 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05633 0.00042 -0.00129 0.00036 -0.00088 2.05546 R2 2.05729 0.00182 -0.00130 0.00060 -0.00063 2.05666 R3 2.68613 0.00118 0.00044 0.00004 0.00048 2.68661 R4 4.00590 -0.00719 0.00003 0.00000 -0.00004 4.00587 R5 4.72856 -0.00407 0.00639 -0.00015 0.00623 4.73479 R6 4.71146 -0.00395 0.00430 0.00199 0.00625 4.71771 R7 4.58920 -0.00378 -0.00353 -0.00252 -0.00599 4.58321 R8 4.97005 -0.00350 -0.00003 0.00001 -0.00004 4.97001 R9 2.05862 -0.00025 -0.00098 0.00028 -0.00070 2.05792 R10 2.60009 -0.00137 -0.00065 -0.00066 -0.00130 2.59880 R11 5.35203 -0.00352 -0.00822 0.00113 -0.00708 5.34495 R12 2.05862 -0.00025 -0.00098 0.00027 -0.00071 2.05791 R13 2.68624 0.00118 0.00043 0.00004 0.00047 2.68671 R14 5.35090 -0.00352 -0.00819 0.00113 -0.00705 5.34385 R15 2.05731 0.00182 -0.00130 0.00060 -0.00063 2.05668 R16 2.05635 0.00042 -0.00128 0.00036 -0.00087 2.05548 R17 4.70983 -0.00395 0.00428 0.00199 0.00623 4.71606 R18 4.00382 -0.00719 0.00003 0.00000 -0.00004 4.00378 R19 4.72731 -0.00407 0.00638 -0.00017 0.00620 4.73351 R20 4.96806 -0.00350 -0.00006 0.00001 -0.00008 4.96798 R21 4.58806 -0.00378 -0.00350 -0.00251 -0.00595 4.58211 R22 2.05694 0.00144 -0.00119 0.00008 -0.00107 2.05587 R23 2.71014 0.00168 0.00239 -0.00016 0.00222 2.71236 R24 2.05379 0.00117 -0.00057 -0.00021 -0.00074 2.05305 R25 2.05377 0.00117 -0.00057 -0.00021 -0.00074 2.05303 R26 2.05692 0.00144 -0.00118 0.00007 -0.00107 2.05585 A1 1.97105 -0.00034 0.00105 -0.00025 0.00027 1.97132 A2 2.06216 -0.00036 0.00198 0.00080 0.00245 2.06461 A3 2.04926 0.00201 -0.00250 -0.00135 -0.00381 2.04545 A4 1.34050 0.00082 -0.00092 -0.00098 -0.00180 1.33870 A5 2.06173 -0.00148 0.00180 0.00013 0.00148 2.06320 A6 1.55294 0.00080 0.00113 0.00054 0.00182 1.55476 A7 1.62611 0.00094 0.00071 -0.00068 0.00008 1.62619 A8 1.68207 0.00039 -0.00404 -0.00025 -0.00426 1.67780 A9 2.26565 0.00168 -0.00509 0.00043 -0.00470 2.26095 A10 0.74495 0.00123 -0.00142 -0.00006 -0.00153 0.74342 A11 2.07133 0.00096 0.00109 0.00038 0.00163 2.07296 A12 2.11276 -0.00093 0.00135 -0.00065 0.00058 2.11334 A13 2.07698 -0.00009 -0.00077 0.00047 -0.00025 2.07673 A14 2.16105 0.00053 0.00504 0.00064 0.00562 2.16667 A15 1.58088 0.00029 0.00031 0.00004 0.00035 1.58122 A16 2.07699 -0.00009 -0.00076 0.00047 -0.00024 2.07674 A17 2.11271 -0.00094 0.00134 -0.00065 0.00058 2.11328 A18 1.58128 0.00029 0.00031 0.00004 0.00034 1.58162 A19 2.07133 0.00096 0.00109 0.00039 0.00164 2.07297 A20 2.16073 0.00053 0.00507 0.00065 0.00566 2.16640 A21 2.06159 -0.00149 0.00179 0.00013 0.00146 2.06306 A22 2.06202 -0.00036 0.00198 0.00079 0.00246 2.06448 A23 2.26617 0.00168 -0.00508 0.00043 -0.00468 2.26149 A24 1.68213 0.00039 -0.00402 -0.00025 -0.00425 1.67788 A25 1.97091 -0.00034 0.00105 -0.00025 0.00027 1.97118 A26 1.62578 0.00094 0.00069 -0.00068 0.00007 1.62584 A27 1.55296 0.00080 0.00111 0.00054 0.00179 1.55475 A28 1.34095 0.00082 -0.00091 -0.00097 -0.00179 1.33916 A29 2.04981 0.00201 -0.00249 -0.00134 -0.00379 2.04602 A30 0.74515 0.00123 -0.00142 -0.00006 -0.00152 0.74363 A31 0.81008 0.00075 0.00108 0.00003 0.00106 0.81114 A32 0.83303 0.00086 0.00154 0.00028 0.00180 0.83483 A33 2.18836 0.00147 0.00441 0.00104 0.00545 2.19381 A34 1.56074 -0.00029 -0.00032 -0.00005 -0.00035 1.56039 A35 1.54963 0.00042 0.00246 -0.00086 0.00162 1.55126 A36 1.90963 -0.00018 0.00046 -0.00046 -0.00006 1.90957 A37 0.72986 0.00091 -0.00004 0.00026 0.00014 0.73000 A38 1.50064 0.00085 0.00260 0.00041 0.00309 1.50373 A39 2.31744 0.00036 0.00021 -0.00025 -0.00012 2.31732 A40 1.43975 0.00070 0.00387 0.00058 0.00462 1.44437 A41 1.39596 0.00059 0.00263 0.00109 0.00379 1.39975 A42 1.73112 -0.00050 -0.00003 -0.00069 -0.00070 1.73042 A43 2.14704 0.00155 0.00401 0.00054 0.00458 2.15162 A44 2.04992 -0.00080 -0.00167 0.00015 -0.00160 2.04832 A45 1.97879 0.00025 -0.00056 0.00044 -0.00059 1.97820 A46 2.05758 -0.00056 -0.00158 -0.00091 -0.00262 2.05496 A47 1.90928 -0.00018 0.00048 -0.00046 -0.00003 1.90925 A48 0.72962 0.00091 -0.00004 0.00026 0.00014 0.72975 A49 0.83284 0.00086 0.00155 0.00028 0.00180 0.83465 A50 1.73107 -0.00050 -0.00002 -0.00068 -0.00069 1.73038 A51 2.14652 0.00155 0.00401 0.00055 0.00459 2.15111 A52 1.39573 0.00059 0.00264 0.00109 0.00381 1.39954 A53 0.80984 0.00075 0.00109 0.00003 0.00106 0.81090 A54 2.31689 0.00036 0.00022 -0.00025 -0.00010 2.31678 A55 1.43938 0.00070 0.00388 0.00059 0.00464 1.44402 A56 1.50078 0.00085 0.00261 0.00042 0.00310 1.50388 A57 1.56029 -0.00029 -0.00031 -0.00004 -0.00034 1.55996 A58 1.54956 0.00042 0.00247 -0.00085 0.00163 1.55120 A59 2.18808 0.00147 0.00443 0.00105 0.00548 2.19355 A60 2.05777 -0.00056 -0.00159 -0.00091 -0.00264 2.05514 A61 2.05011 -0.00080 -0.00167 0.00014 -0.00161 2.04850 A62 1.97895 0.00025 -0.00057 0.00043 -0.00060 1.97835 D1 2.58311 -0.00172 -0.00297 0.00065 -0.00204 2.58107 D2 -0.78513 -0.00208 0.00609 0.00174 0.00808 -0.77705 D3 0.10606 0.00180 -0.00817 -0.00030 -0.00870 0.09736 D4 3.02100 0.00145 0.00090 0.00079 0.00142 3.02241 D5 -1.50410 0.00088 -0.00785 -0.00080 -0.00867 -1.51277 D6 1.41084 0.00053 0.00121 0.00029 0.00145 1.41228 D7 -2.02004 0.00019 -0.00555 0.00022 -0.00540 -2.02545 D8 0.89490 -0.00016 0.00351 0.00131 0.00471 0.89961 D9 -2.91417 0.00022 -0.00937 -0.00109 -0.01043 -2.92460 D10 -0.00018 0.00000 -0.00002 0.00000 -0.00003 -0.00020 D11 -0.64637 0.00104 -0.00325 -0.00002 -0.00327 -0.64965 D12 0.00006 0.00000 -0.00004 -0.00002 -0.00006 0.00000 D13 2.91405 -0.00022 0.00931 0.00107 0.01035 2.92440 D14 2.26785 0.00082 0.00608 0.00105 0.00710 2.27495 D15 -2.26783 -0.00082 -0.00612 -0.00107 -0.00717 -2.27499 D16 0.64616 -0.00104 0.00323 0.00002 0.00324 0.64941 D17 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D18 2.28293 0.00021 -0.00169 -0.00002 -0.00178 2.28115 D19 1.26526 -0.00028 -0.00021 -0.00023 -0.00046 1.26480 D20 -2.20224 -0.00039 -0.00182 -0.00098 -0.00281 -2.20505 D21 -0.14407 -0.00095 -0.00357 -0.00187 -0.00547 -0.14954 D22 1.91804 0.00022 -0.00142 -0.00162 -0.00296 1.91507 D23 -1.79795 0.00060 0.00015 0.00096 0.00104 -1.79691 D24 -2.81562 0.00011 0.00162 0.00075 0.00235 -2.81326 D25 0.00006 0.00000 0.00001 0.00000 0.00001 0.00008 D26 2.05824 -0.00056 -0.00174 -0.00089 -0.00265 2.05559 D27 -2.16284 0.00061 0.00042 -0.00064 -0.00014 -2.16299 D28 -3.02138 -0.00145 -0.00085 -0.00078 -0.00136 -3.02275 D29 0.78545 0.00208 -0.00604 -0.00173 -0.00802 0.77743 D30 -0.89544 0.00016 -0.00349 -0.00130 -0.00468 -0.90012 D31 -1.41118 -0.00053 -0.00119 -0.00029 -0.00142 -1.41261 D32 -0.10667 -0.00180 0.00823 0.00031 0.00878 -0.09789 D33 -2.58302 0.00172 0.00304 -0.00063 0.00213 -2.58089 D34 2.01928 -0.00019 0.00560 -0.00021 0.00546 2.02474 D35 1.50353 -0.00088 0.00789 0.00081 0.00872 1.51225 D36 2.81548 -0.00011 -0.00159 -0.00075 -0.00232 2.81316 D37 1.79769 -0.00060 -0.00013 -0.00096 -0.00102 1.79667 D38 2.16323 -0.00061 -0.00041 0.00064 0.00016 2.16339 D39 0.00006 0.00000 0.00001 0.00000 0.00001 0.00008 D40 -2.05790 0.00056 0.00175 0.00089 0.00266 -2.05524 D41 -1.26520 0.00028 0.00027 0.00023 0.00052 -1.26468 D42 -2.28300 -0.00021 0.00173 0.00002 0.00183 -2.28117 D43 -1.91745 -0.00022 0.00145 0.00162 0.00300 -1.91445 D44 2.20256 0.00039 0.00187 0.00098 0.00286 2.20542 D45 0.14460 0.00095 0.00360 0.00187 0.00550 0.15010 D46 0.37550 0.00053 0.00155 0.00011 0.00163 0.37712 D47 0.81857 0.00090 0.00152 0.00040 0.00188 0.82045 D48 0.32120 0.00045 0.00191 0.00067 0.00261 0.32381 D49 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D50 -1.54123 -0.00033 -0.00277 0.00097 -0.00174 -1.54298 D51 2.27428 0.00124 0.00442 0.00130 0.00568 2.27996 D52 -0.00029 0.00000 -0.00001 0.00000 0.00000 -0.00029 D53 0.44278 0.00037 -0.00003 0.00029 0.00025 0.44303 D54 -0.05458 -0.00008 0.00035 0.00056 0.00098 -0.05360 D55 -0.37582 -0.00053 -0.00156 -0.00011 -0.00164 -0.37745 D56 -1.91702 -0.00086 -0.00433 0.00086 -0.00337 -1.92039 D57 1.89850 0.00070 0.00287 0.00119 0.00405 1.90255 D58 0.05376 0.00008 -0.00035 -0.00056 -0.00098 0.05278 D59 0.49683 0.00044 -0.00038 -0.00027 -0.00072 0.49611 D60 -0.00053 0.00000 0.00000 0.00000 0.00001 -0.00053 D61 -0.32177 -0.00045 -0.00191 -0.00067 -0.00261 -0.32438 D62 -1.86297 -0.00079 -0.00468 0.00030 -0.00435 -1.86732 D63 1.95255 0.00078 0.00252 0.00063 0.00308 1.95562 D64 -0.44339 -0.00037 0.00003 -0.00028 -0.00025 -0.44365 D65 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D66 -0.49768 -0.00044 0.00038 0.00028 0.00073 -0.49696 D67 -0.81892 -0.00090 -0.00153 -0.00039 -0.00189 -0.82081 D68 -2.36012 -0.00123 -0.00429 0.00057 -0.00363 -2.36375 D69 1.45540 0.00034 0.00290 0.00091 0.00380 1.45919 D70 -1.89938 -0.00070 -0.00285 -0.00118 -0.00402 -1.90340 D71 -1.45631 -0.00034 -0.00288 -0.00090 -0.00377 -1.46008 D72 -1.95368 -0.00078 -0.00249 -0.00062 -0.00304 -1.95672 D73 -2.27491 -0.00124 -0.00441 -0.00129 -0.00565 -2.28057 D74 2.46707 -0.00157 -0.00717 -0.00033 -0.00739 2.45968 D75 -0.00059 0.00000 0.00002 0.00001 0.00003 -0.00057 D76 1.91702 0.00086 0.00431 -0.00086 0.00335 1.92037 D77 2.36009 0.00123 0.00428 -0.00058 0.00360 2.36369 D78 1.86273 0.00079 0.00466 -0.00030 0.00433 1.86705 D79 1.54149 0.00033 0.00275 -0.00098 0.00171 1.54321 D80 0.00029 0.00000 -0.00002 -0.00001 -0.00003 0.00026 D81 -2.46738 0.00157 0.00718 0.00032 0.00740 -2.45998 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005968 0.001800 NO RMS Displacement 0.001520 0.001200 NO Predicted change in Energy=-1.370955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000312 -0.017706 -0.030105 2 1 0 0.032147 0.070798 1.053504 3 1 0 0.981501 0.065547 -0.492265 4 6 0 -1.115886 0.533092 -0.718089 5 1 0 -0.967954 0.935049 -1.719328 6 6 0 -2.398189 0.341298 -0.259661 7 1 0 -3.234457 0.596044 -0.909033 8 6 0 -2.651454 -0.414492 0.917626 9 1 0 -3.685887 -0.632467 1.176339 10 1 0 -2.024911 -0.236949 1.788857 11 1 0 -1.869988 -2.702226 1.537112 12 6 0 -1.752552 -2.294582 0.535311 13 6 0 -0.414045 -2.094922 0.057115 14 1 0 -2.491368 -2.665392 -0.169657 15 1 0 -0.209559 -2.324747 -0.984840 16 1 0 0.401163 -2.362899 0.725821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087702 0.000000 3 H 1.088338 1.814029 0.000000 4 C 1.421691 2.161074 2.160701 0.000000 5 H 2.167382 3.071763 2.462131 1.089005 0.000000 6 C 2.435445 2.775627 3.398889 1.375224 2.128083 7 H 3.407183 3.846835 4.269593 2.128090 2.430749 8 C 2.843270 2.730509 3.926396 2.435456 3.407192 9 H 3.926437 3.785954 5.005594 3.398866 4.269561 10 H 2.730511 2.206113 3.785965 2.775620 3.846829 11 H 3.627465 3.397301 4.462054 4.015207 4.964658 12 C 2.928174 3.008105 3.755151 3.157863 4.016155 13 C 2.119813 2.425329 2.630017 2.828424 3.555740 14 H 3.638005 3.918034 4.429777 3.524632 4.205407 15 H 2.505542 3.154664 2.715651 3.009956 3.426500 16 H 2.496505 2.483230 2.778106 3.573945 4.327781 6 7 8 9 10 6 C 0.000000 7 H 1.089002 0.000000 8 C 1.421748 2.167432 0.000000 9 H 2.160668 2.462074 1.088347 0.000000 10 H 2.161049 3.071724 1.087714 1.813961 0.000000 11 H 3.573574 4.327122 2.495632 2.776968 2.482936 12 C 2.827842 3.554981 2.118709 2.628941 2.424750 13 C 3.157901 4.016150 2.927511 3.754516 3.007638 14 H 3.009480 3.425759 2.504868 2.715026 3.154472 15 H 3.524739 4.205565 3.637486 4.429376 3.917627 16 H 4.015000 4.964456 3.626507 4.461093 3.396402 11 12 13 14 15 11 H 0.000000 12 C 1.087920 0.000000 13 C 2.163095 1.435317 0.000000 14 H 1.816736 1.086430 2.166133 0.000000 15 H 3.042984 2.166240 1.086418 2.446879 0.000000 16 H 2.435460 2.163204 1.087908 3.043045 1.816810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371564 -1.421481 0.476603 2 1 0 0.162390 -1.103199 1.495445 3 1 0 0.342359 -2.502646 0.355330 4 6 0 1.327610 -0.686307 -0.276193 5 1 0 1.932456 -1.213324 -1.012635 6 6 0 1.326089 0.688915 -0.276062 7 1 0 1.929760 1.217423 -1.012393 8 6 0 0.368195 1.421788 0.476737 9 1 0 0.336903 2.502945 0.355834 10 1 0 0.159896 1.102913 1.495585 11 1 0 -2.118629 1.215929 0.515523 12 6 0 -1.501212 0.716382 -0.227995 13 6 0 -1.500215 -0.718935 -0.228013 14 1 0 -1.491415 1.222096 -1.189497 15 1 0 -1.489461 -1.224782 -1.189422 16 1 0 -2.116451 -1.219530 0.515763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950081 3.6205804 2.3273670 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3489553246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. SCF Done: E(RB3LYP) = -234.551051026 A.U. after 9 cycles Convg = 0.4758D-08 -V/T = 2.0111 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 -0.005070580 -0.025613578 0.001009829 2 1 -0.000033880 -0.000190455 -0.000058842 3 1 -0.000001169 -0.000032245 0.000073597 4 6 -0.000021281 -0.000004188 -0.000174432 5 1 0.000044037 0.000025694 0.000049266 6 6 -0.000093023 -0.000016530 -0.000149338 7 1 -0.000008178 0.000019443 0.000068033 8 6 0.011024240 -0.023203243 -0.004747672 9 1 0.000054998 -0.000024782 0.000053046 10 1 0.000037285 -0.000178335 -0.000084530 11 1 -0.000006041 -0.000125542 0.000004335 12 6 -0.011402136 0.023374082 0.004978782 13 6 0.005450177 0.025905053 -0.001050320 14 1 0.000089069 0.000107764 -0.000014198 15 1 -0.000102910 0.000076969 0.000054650 16 1 0.000039393 -0.000120109 -0.000012204 ------------------------------------------------------------------- Cartesian Forces: Max 0.025905053 RMS 0.007594560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007321379 RMS 0.001509274 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.57D-05 DEPred=-1.37D-05 R= 1.88D+00 SS= 1.41D+00 RLast= 4.67D-02 DXNew= 1.4437D+00 1.3996D-01 Trust test= 1.88D+00 RLast= 4.67D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00949 0.01726 0.01747 0.02452 0.02701 Eigenvalues --- 0.02919 0.03980 0.04360 0.04567 0.04949 Eigenvalues --- 0.05647 0.05670 0.05731 0.06129 0.06309 Eigenvalues --- 0.06748 0.07491 0.08481 0.08994 0.09037 Eigenvalues --- 0.09814 0.11345 0.12601 0.12811 0.13125 Eigenvalues --- 0.17096 0.24617 0.24726 0.26454 0.27371 Eigenvalues --- 0.27707 0.28544 0.28808 0.28938 0.33480 Eigenvalues --- 0.34868 0.36305 0.36792 0.39520 0.47940 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.28097795D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48247 -0.70102 0.38610 -0.23940 0.07184 Iteration 1 RMS(Cart)= 0.00064169 RMS(Int)= 0.00002258 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002256 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05546 0.00059 -0.00033 0.00007 -0.00027 2.05519 R2 2.05666 0.00195 -0.00010 -0.00006 -0.00018 2.05648 R3 2.68661 0.00102 0.00032 -0.00010 0.00021 2.68682 R4 4.00587 -0.00732 -0.00003 0.00000 -0.00001 4.00586 R5 4.73479 -0.00415 0.00006 -0.00051 -0.00044 4.73435 R6 4.71771 -0.00394 0.00113 0.00080 0.00194 4.71965 R7 4.58321 -0.00370 -0.00261 -0.00146 -0.00407 4.57914 R8 4.97001 -0.00348 -0.00050 0.00007 -0.00041 4.96960 R9 2.05792 -0.00003 -0.00023 0.00007 -0.00016 2.05776 R10 2.59880 -0.00102 -0.00047 0.00075 0.00028 2.59907 R11 5.34495 -0.00348 -0.00040 0.00007 -0.00032 5.34463 R12 2.05791 -0.00003 -0.00023 0.00007 -0.00016 2.05776 R13 2.68671 0.00102 0.00031 -0.00010 0.00021 2.68693 R14 5.34385 -0.00348 -0.00039 0.00007 -0.00031 5.34354 R15 2.05668 0.00195 -0.00010 -0.00006 -0.00018 2.05650 R16 2.05548 0.00059 -0.00033 0.00007 -0.00027 2.05521 R17 4.71606 -0.00394 0.00112 0.00079 0.00193 4.71799 R18 4.00378 -0.00732 -0.00003 0.00000 -0.00001 4.00377 R19 4.73351 -0.00415 0.00005 -0.00052 -0.00046 4.73305 R20 4.96798 -0.00347 -0.00051 0.00007 -0.00043 4.96755 R21 4.58211 -0.00370 -0.00260 -0.00145 -0.00405 4.57807 R22 2.05587 0.00182 -0.00039 0.00042 0.00002 2.05589 R23 2.71236 0.00135 0.00068 0.00011 0.00079 2.71314 R24 2.05305 0.00147 -0.00042 0.00019 -0.00024 2.05282 R25 2.05303 0.00147 -0.00042 0.00019 -0.00024 2.05279 R26 2.05585 0.00182 -0.00039 0.00042 0.00002 2.05587 A1 1.97132 -0.00027 -0.00037 0.00024 -0.00005 1.97127 A2 2.06461 -0.00051 0.00082 -0.00028 0.00059 2.06521 A3 2.04545 0.00215 -0.00136 -0.00059 -0.00195 2.04349 A4 1.33870 0.00086 -0.00092 -0.00045 -0.00139 1.33731 A5 2.06320 -0.00154 0.00048 0.00041 0.00098 2.06418 A6 1.55476 0.00078 0.00041 0.00032 0.00070 1.55546 A7 1.62619 0.00093 -0.00059 -0.00028 -0.00088 1.62531 A8 1.67780 0.00050 -0.00076 -0.00016 -0.00092 1.67688 A9 2.26095 0.00189 -0.00048 0.00010 -0.00038 2.26058 A10 0.74342 0.00135 -0.00023 0.00011 -0.00010 0.74332 A11 2.07296 0.00092 0.00036 -0.00041 -0.00007 2.07289 A12 2.11334 -0.00102 -0.00016 -0.00001 -0.00014 2.11320 A13 2.07673 0.00001 0.00012 0.00049 0.00060 2.07733 A14 2.16667 0.00047 0.00094 0.00020 0.00115 2.16782 A15 1.58122 0.00023 0.00011 -0.00006 0.00005 1.58127 A16 2.07674 0.00001 0.00012 0.00049 0.00060 2.07735 A17 2.11328 -0.00102 -0.00016 -0.00001 -0.00014 2.11314 A18 1.58162 0.00023 0.00011 -0.00006 0.00005 1.58167 A19 2.07297 0.00092 0.00036 -0.00041 -0.00006 2.07291 A20 2.16640 0.00047 0.00096 0.00021 0.00117 2.16757 A21 2.06306 -0.00154 0.00048 0.00042 0.00098 2.06403 A22 2.06448 -0.00051 0.00082 -0.00029 0.00059 2.06507 A23 2.26149 0.00189 -0.00047 0.00010 -0.00037 2.26112 A24 1.67788 0.00050 -0.00076 -0.00016 -0.00092 1.67696 A25 1.97118 -0.00027 -0.00037 0.00024 -0.00005 1.97113 A26 1.62584 0.00093 -0.00060 -0.00028 -0.00089 1.62496 A27 1.55475 0.00078 0.00040 0.00031 0.00069 1.55544 A28 1.33916 0.00086 -0.00092 -0.00045 -0.00138 1.33778 A29 2.04602 0.00215 -0.00135 -0.00058 -0.00194 2.04408 A30 0.74363 0.00135 -0.00022 0.00012 -0.00010 0.74353 A31 0.81114 0.00072 0.00024 0.00006 0.00032 0.81145 A32 0.83483 0.00082 0.00042 -0.00001 0.00041 0.83525 A33 2.19381 0.00138 0.00101 0.00033 0.00133 2.19515 A34 1.56039 -0.00023 -0.00011 0.00006 -0.00005 1.56034 A35 1.55126 0.00039 -0.00050 -0.00052 -0.00102 1.55024 A36 1.90957 -0.00015 -0.00021 0.00007 -0.00013 1.90944 A37 0.73000 0.00098 0.00003 0.00014 0.00018 0.73018 A38 1.50373 0.00080 0.00025 -0.00001 0.00023 1.50396 A39 2.31732 0.00041 -0.00011 0.00006 -0.00004 2.31728 A40 1.44437 0.00061 0.00069 -0.00001 0.00065 1.44501 A41 1.39975 0.00057 0.00079 0.00052 0.00129 1.40104 A42 1.73042 -0.00054 -0.00031 -0.00021 -0.00051 1.72990 A43 2.15162 0.00152 0.00052 -0.00004 0.00046 2.15208 A44 2.04832 -0.00080 0.00011 0.00025 0.00038 2.04870 A45 1.97820 0.00022 0.00005 0.00008 0.00024 1.97843 A46 2.05496 -0.00050 -0.00076 -0.00035 -0.00107 2.05388 A47 1.90925 -0.00015 -0.00020 0.00007 -0.00012 1.90913 A48 0.72975 0.00098 0.00003 0.00014 0.00018 0.72994 A49 0.83465 0.00082 0.00042 -0.00001 0.00042 0.83506 A50 1.73038 -0.00054 -0.00030 -0.00021 -0.00051 1.72987 A51 2.15111 0.00152 0.00052 -0.00004 0.00048 2.15159 A52 1.39954 0.00057 0.00079 0.00052 0.00130 1.40083 A53 0.81090 0.00072 0.00024 0.00006 0.00032 0.81122 A54 2.31678 0.00041 -0.00011 0.00007 -0.00003 2.31675 A55 1.44402 0.00061 0.00069 0.00000 0.00066 1.44468 A56 1.50388 0.00080 0.00025 0.00000 0.00024 1.50411 A57 1.55996 -0.00023 -0.00010 0.00006 -0.00004 1.55991 A58 1.55120 0.00039 -0.00049 -0.00051 -0.00101 1.55018 A59 2.19355 0.00138 0.00102 0.00033 0.00134 2.19489 A60 2.05514 -0.00050 -0.00076 -0.00035 -0.00108 2.05406 A61 2.04850 -0.00080 0.00011 0.00024 0.00037 2.04887 A62 1.97835 0.00022 0.00005 0.00008 0.00023 1.97858 D1 2.58107 -0.00177 0.00044 0.00044 0.00084 2.58191 D2 -0.77705 -0.00227 0.00216 0.00088 0.00301 -0.77404 D3 0.09736 0.00198 -0.00136 -0.00023 -0.00155 0.09581 D4 3.02241 0.00147 0.00036 0.00022 0.00062 3.02303 D5 -1.51277 0.00102 -0.00142 -0.00056 -0.00197 -1.51475 D6 1.41228 0.00051 0.00030 -0.00011 0.00020 1.41248 D7 -2.02545 0.00021 -0.00049 -0.00040 -0.00087 -2.02632 D8 0.89961 -0.00029 0.00123 0.00005 0.00129 0.90091 D9 -2.92460 0.00040 -0.00177 -0.00034 -0.00211 -2.92672 D10 -0.00020 0.00000 -0.00001 0.00000 0.00000 -0.00020 D11 -0.64965 0.00115 -0.00044 0.00011 -0.00033 -0.64998 D12 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 D13 2.92440 -0.00040 0.00174 0.00034 0.00209 2.92649 D14 2.27495 0.00076 0.00131 0.00044 0.00176 2.27672 D15 -2.27499 -0.00076 -0.00133 -0.00045 -0.00179 -2.27678 D16 0.64941 -0.00115 0.00043 -0.00010 0.00033 0.64973 D17 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D18 2.28115 0.00025 -0.00034 -0.00036 -0.00068 2.28047 D19 1.26480 -0.00038 -0.00003 -0.00054 -0.00057 1.26423 D20 -2.20505 -0.00044 -0.00073 -0.00070 -0.00143 -2.20648 D21 -0.14954 -0.00095 -0.00146 -0.00103 -0.00249 -0.15202 D22 1.91507 0.00015 -0.00127 -0.00123 -0.00251 1.91256 D23 -1.79691 0.00070 0.00040 0.00034 0.00074 -1.79617 D24 -2.81326 0.00007 0.00070 0.00016 0.00086 -2.81240 D25 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D26 2.05559 -0.00050 -0.00073 -0.00034 -0.00106 2.05453 D27 -2.16299 0.00060 -0.00053 -0.00053 -0.00109 -2.16407 D28 -3.02275 -0.00147 -0.00035 -0.00022 -0.00061 -3.02336 D29 0.77743 0.00227 -0.00214 -0.00088 -0.00299 0.77444 D30 -0.90012 0.00029 -0.00123 -0.00005 -0.00129 -0.90141 D31 -1.41261 -0.00051 -0.00030 0.00011 -0.00020 -1.41281 D32 -0.09789 -0.00198 0.00138 0.00023 0.00158 -0.09631 D33 -2.58089 0.00177 -0.00041 -0.00043 -0.00080 -2.58169 D34 2.02474 -0.00021 0.00051 0.00040 0.00089 2.02564 D35 1.51225 -0.00102 0.00144 0.00056 0.00199 1.51424 D36 2.81316 -0.00006 -0.00070 -0.00016 -0.00086 2.81230 D37 1.79667 -0.00070 -0.00040 -0.00034 -0.00075 1.79592 D38 2.16339 -0.00060 0.00054 0.00053 0.00108 2.16447 D39 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D40 -2.05524 0.00050 0.00073 0.00033 0.00105 -2.05419 D41 -1.26468 0.00038 0.00004 0.00053 0.00057 -1.26411 D42 -2.28117 -0.00025 0.00034 0.00035 0.00069 -2.28049 D43 -1.91445 -0.00015 0.00128 0.00122 0.00252 -1.91194 D44 2.20542 0.00044 0.00074 0.00069 0.00143 2.20685 D45 0.15010 0.00095 0.00147 0.00103 0.00248 0.15259 D46 0.37712 0.00050 0.00027 -0.00006 0.00022 0.37735 D47 0.82045 0.00087 0.00046 0.00004 0.00050 0.82095 D48 0.32381 0.00042 0.00075 0.00020 0.00094 0.32475 D49 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D50 -1.54298 -0.00034 0.00061 0.00054 0.00114 -1.54184 D51 2.27996 0.00117 0.00120 0.00055 0.00175 2.28171 D52 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D53 0.44303 0.00038 0.00019 0.00010 0.00028 0.44331 D54 -0.05360 -0.00007 0.00048 0.00026 0.00072 -0.05288 D55 -0.37745 -0.00050 -0.00027 0.00006 -0.00022 -0.37767 D56 -1.92039 -0.00083 0.00034 0.00060 0.00092 -1.91947 D57 1.90255 0.00068 0.00092 0.00060 0.00153 1.90408 D58 0.05278 0.00007 -0.00048 -0.00025 -0.00072 0.05207 D59 0.49611 0.00045 -0.00029 -0.00016 -0.00044 0.49567 D60 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00052 D61 -0.32438 -0.00042 -0.00075 -0.00019 -0.00094 -0.32531 D62 -1.86732 -0.00076 -0.00014 0.00035 0.00020 -1.86712 D63 1.95562 0.00075 0.00045 0.00035 0.00081 1.95644 D64 -0.44365 -0.00038 -0.00019 -0.00009 -0.00027 -0.44392 D65 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D66 -0.49696 -0.00045 0.00029 0.00016 0.00045 -0.49651 D67 -0.82081 -0.00087 -0.00046 -0.00003 -0.00050 -0.82130 D68 -2.36375 -0.00121 0.00015 0.00051 0.00064 -2.36311 D69 1.45919 0.00030 0.00074 0.00051 0.00125 1.46045 D70 -1.90340 -0.00067 -0.00092 -0.00060 -0.00152 -1.90492 D71 -1.46008 -0.00030 -0.00073 -0.00050 -0.00124 -1.46132 D72 -1.95672 -0.00075 -0.00044 -0.00034 -0.00080 -1.95751 D73 -2.28057 -0.00117 -0.00119 -0.00054 -0.00174 -2.28230 D74 2.45968 -0.00151 -0.00058 0.00000 -0.00060 2.45908 D75 -0.00057 0.00000 0.00001 0.00001 0.00001 -0.00055 D76 1.92037 0.00083 -0.00035 -0.00060 -0.00093 1.91944 D77 2.36369 0.00121 -0.00016 -0.00051 -0.00065 2.36304 D78 1.86705 0.00076 0.00013 -0.00035 -0.00021 1.86684 D79 1.54321 0.00034 -0.00062 -0.00055 -0.00115 1.54205 D80 0.00026 0.00000 -0.00001 -0.00001 -0.00001 0.00025 D81 -2.45998 0.00151 0.00058 0.00000 0.00060 -2.45938 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002603 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-2.143313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000481 -0.017253 -0.030262 2 1 0 0.030853 0.069420 1.053386 3 1 0 0.981862 0.065819 -0.491104 4 6 0 -1.116105 0.532678 -0.719091 5 1 0 -0.967537 0.935561 -1.719771 6 6 0 -2.398544 0.340863 -0.260615 7 1 0 -3.235174 0.596406 -0.909067 8 6 0 -2.651542 -0.414032 0.917439 9 1 0 -3.685500 -0.632205 1.177486 10 1 0 -2.023674 -0.237940 1.787832 11 1 0 -1.870413 -2.702872 1.537376 12 6 0 -1.752573 -2.294263 0.536005 13 6 0 -0.413680 -2.094539 0.057669 14 1 0 -2.490602 -2.664602 -0.169840 15 1 0 -0.210449 -2.324208 -0.984434 16 1 0 0.401809 -2.363388 0.725697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.088243 1.813802 0.000000 4 C 1.421804 2.161433 2.161342 0.000000 5 H 2.167370 3.072032 2.462972 1.088921 0.000000 6 C 2.435574 2.775293 3.399400 1.375370 2.128517 7 H 3.407655 3.846540 4.270785 2.128522 2.431963 8 C 2.843185 2.729002 3.926305 2.435581 3.407661 9 H 3.926345 3.784040 5.005566 3.399374 4.270751 10 H 2.729008 2.203398 3.784054 2.775283 3.846533 11 H 3.628592 3.396272 4.462717 4.016143 4.966124 12 C 2.928355 3.005876 3.755273 3.157840 4.017035 13 C 2.119807 2.423176 2.629798 2.828255 3.556341 14 H 3.637120 3.915213 4.429042 3.523282 4.205138 15 H 2.505308 3.152838 2.716101 3.008723 3.426367 16 H 2.497531 2.482648 2.778149 3.574727 4.328797 6 7 8 9 10 6 C 0.000000 7 H 1.088917 0.000000 8 C 1.421860 2.167425 0.000000 9 H 2.161307 2.462921 1.088252 0.000000 10 H 2.161406 3.071991 1.087572 1.813735 0.000000 11 H 3.574355 4.328150 2.496652 2.776999 2.482359 12 C 2.827679 3.555602 2.118703 2.628714 2.422608 13 C 3.157875 4.017037 2.927684 3.754625 3.005413 14 H 3.008244 3.425640 2.504623 2.715456 3.152648 15 H 3.523390 4.205309 3.636595 4.428628 3.914813 16 H 4.015939 4.965931 3.627631 4.461749 3.395383 11 12 13 14 15 11 H 0.000000 12 C 1.087929 0.000000 13 C 2.163716 1.435733 0.000000 14 H 1.816778 1.086303 2.165718 0.000000 15 H 3.042760 2.165821 1.086291 2.445103 0.000000 16 H 2.436609 2.163822 1.087917 3.042821 1.816850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371663 -1.421438 0.476876 2 1 0 0.160406 -1.101843 1.494725 3 1 0 0.341896 -2.502633 0.356864 4 6 0 1.327588 -0.686375 -0.276395 5 1 0 1.933456 -1.213923 -1.011489 6 6 0 1.326060 0.688995 -0.276263 7 1 0 1.930767 1.218039 -1.011235 8 6 0 0.368280 1.421745 0.477009 9 1 0 0.336410 2.502930 0.357364 10 1 0 0.157913 1.101554 1.494868 11 1 0 -2.119643 1.216494 0.514238 12 6 0 -1.501074 0.716584 -0.228092 13 6 0 -1.500066 -0.719148 -0.228110 14 1 0 -1.490204 1.221208 -1.190012 15 1 0 -1.488246 -1.223895 -1.189942 16 1 0 -2.117456 -1.220114 0.514470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3948229 3.6205884 2.3273815 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3461709982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. SCF Done: E(RB3LYP) = -234.551054167 A.U. after 8 cycles Convg = 0.3098D-08 -V/T = 2.0111 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 -0.005209793 -0.025796522 0.001006552 2 1 -0.000035903 -0.000034410 0.000005252 3 1 0.000012390 0.000014097 -0.000001920 4 6 0.000004421 0.000024015 0.000043761 5 1 0.000012526 0.000000351 -0.000011537 6 6 0.000017485 0.000025378 0.000038453 7 1 -0.000016399 -0.000003866 -0.000001303 8 6 0.011171274 -0.023342763 -0.004852731 9 1 -0.000014170 0.000009694 0.000007340 10 1 0.000038242 -0.000022640 -0.000021663 11 1 0.000000977 -0.000077931 0.000012706 12 6 -0.011090044 0.023372954 0.004799933 13 6 0.005108802 0.025803585 -0.000996007 14 1 -0.000003181 0.000053742 -0.000019909 15 1 -0.000024012 0.000049318 -0.000012200 16 1 0.000027384 -0.000075002 0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.025803585 RMS 0.007599503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007337520 RMS 0.001512393 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.14D-06 DEPred=-2.14D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.4437D+00 4.1889D-02 Trust test= 1.47D+00 RLast= 1.40D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00910 0.01511 0.01726 0.02450 0.02704 Eigenvalues --- 0.02920 0.03088 0.04358 0.04575 0.04951 Eigenvalues --- 0.05535 0.05650 0.05670 0.06124 0.06216 Eigenvalues --- 0.06634 0.07492 0.08460 0.08983 0.09037 Eigenvalues --- 0.09808 0.11394 0.12611 0.12810 0.13128 Eigenvalues --- 0.17095 0.24622 0.24726 0.26456 0.27380 Eigenvalues --- 0.27697 0.28440 0.28808 0.29249 0.33480 Eigenvalues --- 0.35003 0.36656 0.36793 0.39651 0.49003 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.23381065D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41317 -0.45716 0.02763 0.03089 -0.01453 Iteration 1 RMS(Cart)= 0.00033644 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05519 0.00062 -0.00003 0.00001 -0.00002 2.05517 R2 2.05648 0.00198 -0.00002 0.00003 0.00001 2.05649 R3 2.68682 0.00092 0.00015 -0.00022 -0.00007 2.68675 R4 4.00586 -0.00734 0.00000 0.00000 0.00000 4.00586 R5 4.73435 -0.00413 -0.00030 -0.00031 -0.00060 4.73375 R6 4.71965 -0.00396 0.00076 0.00034 0.00111 4.72076 R7 4.57914 -0.00363 -0.00115 -0.00041 -0.00155 4.57759 R8 4.96960 -0.00345 0.00002 0.00003 0.00005 4.96965 R9 2.05776 0.00001 0.00000 0.00000 0.00000 2.05776 R10 2.59907 -0.00119 0.00014 -0.00023 -0.00009 2.59898 R11 5.34463 -0.00351 0.00072 0.00013 0.00085 5.34548 R12 2.05776 0.00001 0.00000 0.00000 0.00000 2.05776 R13 2.68693 0.00092 0.00015 -0.00022 -0.00007 2.68686 R14 5.34354 -0.00351 0.00072 0.00013 0.00085 5.34439 R15 2.05650 0.00198 -0.00002 0.00003 0.00001 2.05651 R16 2.05521 0.00062 -0.00003 0.00001 -0.00002 2.05520 R17 4.71799 -0.00396 0.00076 0.00034 0.00110 4.71909 R18 4.00377 -0.00734 0.00000 0.00000 0.00000 4.00377 R19 4.73305 -0.00413 -0.00030 -0.00032 -0.00061 4.73244 R20 4.96755 -0.00345 0.00002 0.00003 0.00005 4.96760 R21 4.57807 -0.00363 -0.00115 -0.00040 -0.00154 4.57652 R22 2.05589 0.00182 0.00010 -0.00004 0.00007 2.05595 R23 2.71314 0.00108 0.00030 -0.00032 -0.00002 2.71312 R24 2.05282 0.00153 -0.00004 -0.00001 -0.00004 2.05278 R25 2.05279 0.00153 -0.00004 -0.00001 -0.00004 2.05275 R26 2.05587 0.00182 0.00010 -0.00004 0.00007 2.05593 A1 1.97127 -0.00024 -0.00010 0.00012 0.00002 1.97130 A2 2.06521 -0.00053 -0.00001 -0.00005 -0.00006 2.06515 A3 2.04349 0.00220 -0.00052 -0.00014 -0.00067 2.04283 A4 1.33731 0.00090 -0.00037 -0.00007 -0.00044 1.33688 A5 2.06418 -0.00159 0.00024 -0.00003 0.00021 2.06439 A6 1.55546 0.00076 0.00030 0.00009 0.00039 1.55585 A7 1.62531 0.00096 -0.00025 -0.00006 -0.00031 1.62500 A8 1.67688 0.00053 0.00008 0.00001 0.00009 1.67696 A9 2.26058 0.00192 0.00027 0.00011 0.00037 2.26095 A10 0.74332 0.00135 0.00000 0.00000 -0.00001 0.74331 A11 2.07289 0.00093 -0.00017 0.00015 -0.00002 2.07287 A12 2.11320 -0.00103 -0.00012 -0.00011 -0.00022 2.11297 A13 2.07733 0.00001 0.00031 -0.00003 0.00028 2.07761 A14 2.16782 0.00047 0.00013 0.00008 0.00021 2.16803 A15 1.58127 0.00022 0.00001 -0.00001 0.00000 1.58128 A16 2.07735 0.00001 0.00031 -0.00003 0.00028 2.07762 A17 2.11314 -0.00103 -0.00012 -0.00011 -0.00023 2.11291 A18 1.58167 0.00022 0.00001 -0.00001 0.00001 1.58167 A19 2.07291 0.00092 -0.00017 0.00015 -0.00002 2.07289 A20 2.16757 0.00047 0.00014 0.00008 0.00022 2.16779 A21 2.06403 -0.00159 0.00024 -0.00003 0.00022 2.06425 A22 2.06507 -0.00053 -0.00001 -0.00005 -0.00007 2.06500 A23 2.26112 0.00192 0.00027 0.00011 0.00038 2.26150 A24 1.67696 0.00052 0.00008 0.00001 0.00009 1.67704 A25 1.97113 -0.00024 -0.00010 0.00012 0.00002 1.97115 A26 1.62496 0.00096 -0.00025 -0.00006 -0.00031 1.62464 A27 1.55544 0.00076 0.00030 0.00009 0.00039 1.55582 A28 1.33778 0.00090 -0.00037 -0.00007 -0.00043 1.33735 A29 2.04408 0.00220 -0.00052 -0.00014 -0.00066 2.04342 A30 0.74353 0.00136 0.00000 0.00000 0.00000 0.74352 A31 0.81145 0.00070 0.00001 -0.00006 -0.00005 0.81141 A32 0.83525 0.00080 -0.00001 -0.00005 -0.00006 0.83519 A33 2.19515 0.00136 0.00035 0.00015 0.00050 2.19565 A34 1.56034 -0.00022 -0.00001 0.00001 -0.00001 1.56033 A35 1.55024 0.00041 -0.00035 -0.00026 -0.00061 1.54963 A36 1.90944 -0.00016 -0.00007 -0.00008 -0.00016 1.90929 A37 0.73018 0.00099 0.00003 0.00006 0.00009 0.73027 A38 1.50396 0.00081 0.00009 0.00010 0.00019 1.50415 A39 2.31728 0.00041 -0.00006 -0.00008 -0.00013 2.31715 A40 1.44501 0.00059 0.00014 -0.00007 0.00007 1.44508 A41 1.40104 0.00057 0.00048 0.00028 0.00076 1.40180 A42 1.72990 -0.00055 -0.00017 -0.00017 -0.00035 1.72955 A43 2.15208 0.00152 0.00004 -0.00008 -0.00004 2.15204 A44 2.04870 -0.00081 0.00020 0.00005 0.00025 2.04894 A45 1.97843 0.00020 0.00009 0.00004 0.00011 1.97854 A46 2.05388 -0.00047 -0.00035 -0.00005 -0.00041 2.05347 A47 1.90913 -0.00016 -0.00007 -0.00008 -0.00016 1.90897 A48 0.72994 0.00099 0.00003 0.00006 0.00009 0.73002 A49 0.83506 0.00080 0.00000 -0.00005 -0.00006 0.83501 A50 1.72987 -0.00055 -0.00017 -0.00018 -0.00035 1.72952 A51 2.15159 0.00152 0.00005 -0.00007 -0.00003 2.15156 A52 1.40083 0.00057 0.00048 0.00028 0.00076 1.40160 A53 0.81122 0.00070 0.00001 -0.00006 -0.00005 0.81117 A54 2.31675 0.00040 -0.00006 -0.00008 -0.00013 2.31662 A55 1.44468 0.00059 0.00015 -0.00007 0.00008 1.44476 A56 1.50411 0.00081 0.00009 0.00010 0.00020 1.50431 A57 1.55991 -0.00022 -0.00001 0.00001 0.00000 1.55991 A58 1.55018 0.00041 -0.00034 -0.00025 -0.00060 1.54959 A59 2.19489 0.00136 0.00035 0.00015 0.00050 2.19540 A60 2.05406 -0.00047 -0.00035 -0.00005 -0.00041 2.05364 A61 2.04887 -0.00081 0.00020 0.00005 0.00024 2.04912 A62 1.97858 0.00020 0.00009 0.00004 0.00011 1.97869 D1 2.58191 -0.00181 0.00030 0.00022 0.00052 2.58244 D2 -0.77404 -0.00233 0.00047 0.00026 0.00073 -0.77331 D3 0.09581 0.00200 0.00012 0.00013 0.00024 0.09605 D4 3.02303 0.00148 0.00029 0.00017 0.00045 3.02349 D5 -1.51475 0.00105 -0.00030 0.00002 -0.00028 -1.51502 D6 1.41248 0.00053 -0.00013 0.00006 -0.00007 1.41241 D7 -2.02632 0.00022 -0.00007 0.00015 0.00008 -2.02624 D8 0.90091 -0.00030 0.00010 0.00019 0.00029 0.90119 D9 -2.92672 0.00041 -0.00011 -0.00006 -0.00018 -2.92690 D10 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D11 -0.64998 0.00116 0.00021 0.00002 0.00023 -0.64974 D12 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 D13 2.92649 -0.00041 0.00011 0.00006 0.00018 2.92667 D14 2.27672 0.00075 0.00032 0.00008 0.00040 2.27712 D15 -2.27678 -0.00075 -0.00033 -0.00008 -0.00041 -2.27719 D16 0.64973 -0.00116 -0.00021 -0.00001 -0.00023 0.64951 D17 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D18 2.28047 0.00028 -0.00026 0.00024 -0.00002 2.28044 D19 1.26423 -0.00039 -0.00030 0.00010 -0.00020 1.26403 D20 -2.20648 -0.00044 -0.00049 0.00000 -0.00048 -2.20696 D21 -0.15202 -0.00091 -0.00084 -0.00004 -0.00088 -0.15291 D22 1.91256 0.00017 -0.00090 -0.00014 -0.00104 1.91152 D23 -1.79617 0.00072 0.00022 0.00023 0.00046 -1.79571 D24 -2.81240 0.00005 0.00018 0.00009 0.00027 -2.81212 D25 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D26 2.05453 -0.00047 -0.00035 -0.00005 -0.00040 2.05413 D27 -2.16407 0.00061 -0.00042 -0.00015 -0.00056 -2.16463 D28 -3.02336 -0.00148 -0.00029 -0.00017 -0.00046 -3.02382 D29 0.77444 0.00233 -0.00047 -0.00026 -0.00073 0.77371 D30 -0.90141 0.00030 -0.00010 -0.00019 -0.00029 -0.90170 D31 -1.41281 -0.00053 0.00012 -0.00007 0.00006 -1.41274 D32 -0.09631 -0.00200 -0.00012 -0.00012 -0.00024 -0.09655 D33 -2.58169 0.00181 -0.00029 -0.00022 -0.00052 -2.58221 D34 2.02564 -0.00023 0.00008 -0.00015 -0.00007 2.02556 D35 1.51424 -0.00105 0.00030 -0.00002 0.00028 1.51452 D36 2.81230 -0.00005 -0.00018 -0.00010 -0.00028 2.81202 D37 1.79592 -0.00072 -0.00022 -0.00024 -0.00046 1.79546 D38 2.16447 -0.00061 0.00041 0.00015 0.00056 2.16503 D39 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D40 -2.05419 0.00047 0.00035 0.00005 0.00039 -2.05380 D41 -1.26411 0.00039 0.00030 -0.00010 0.00020 -1.26391 D42 -2.28049 -0.00028 0.00026 -0.00024 0.00002 -2.28046 D43 -1.91194 -0.00017 0.00090 0.00014 0.00104 -1.91090 D44 2.20685 0.00044 0.00048 -0.00001 0.00048 2.20733 D45 0.15259 0.00091 0.00083 0.00004 0.00088 0.15346 D46 0.37735 0.00048 -0.00007 -0.00002 -0.00009 0.37725 D47 0.82095 0.00086 0.00002 -0.00002 0.00000 0.82095 D48 0.32475 0.00039 0.00017 0.00005 0.00022 0.32497 D49 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D50 -1.54184 -0.00036 0.00038 0.00028 0.00067 -1.54117 D51 2.28171 0.00114 0.00050 0.00021 0.00071 2.28243 D52 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D53 0.44331 0.00037 0.00009 0.00001 0.00010 0.44341 D54 -0.05288 -0.00009 0.00024 0.00008 0.00032 -0.05256 D55 -0.37767 -0.00048 0.00007 0.00003 0.00010 -0.37757 D56 -1.91947 -0.00084 0.00046 0.00031 0.00077 -1.91871 D57 1.90408 0.00066 0.00057 0.00024 0.00081 1.90489 D58 0.05207 0.00009 -0.00024 -0.00007 -0.00031 0.05176 D59 0.49567 0.00046 -0.00015 -0.00007 -0.00021 0.49546 D60 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D61 -0.32531 -0.00039 -0.00017 -0.00005 -0.00021 -0.32553 D62 -1.86712 -0.00075 0.00022 0.00023 0.00045 -1.86666 D63 1.95644 0.00075 0.00034 0.00016 0.00050 1.95693 D64 -0.44392 -0.00037 -0.00009 0.00000 -0.00009 -0.44401 D65 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D66 -0.49651 -0.00046 0.00015 0.00007 0.00022 -0.49629 D67 -0.82130 -0.00086 -0.00002 0.00002 0.00000 -0.82130 D68 -2.36311 -0.00122 0.00036 0.00030 0.00067 -2.36243 D69 1.46045 0.00029 0.00048 0.00023 0.00072 1.46116 D70 -1.90492 -0.00066 -0.00057 -0.00023 -0.00080 -1.90572 D71 -1.46132 -0.00029 -0.00048 -0.00023 -0.00070 -1.46202 D72 -1.95751 -0.00075 -0.00033 -0.00016 -0.00049 -1.95800 D73 -2.28230 -0.00114 -0.00050 -0.00021 -0.00070 -2.28301 D74 2.45908 -0.00150 -0.00011 0.00007 -0.00004 2.45904 D75 -0.00055 0.00000 0.00000 0.00000 0.00001 -0.00054 D76 1.91944 0.00084 -0.00046 -0.00031 -0.00077 1.91866 D77 2.36304 0.00122 -0.00037 -0.00031 -0.00068 2.36236 D78 1.86684 0.00075 -0.00022 -0.00023 -0.00046 1.86639 D79 1.54205 0.00036 -0.00039 -0.00029 -0.00068 1.54138 D80 0.00025 0.00000 0.00000 0.00000 -0.00001 0.00024 D81 -2.45938 0.00150 0.00011 -0.00007 0.00004 -2.45935 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001830 0.001800 NO RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-2.546562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000859 -0.017233 -0.030361 2 1 0 0.029885 0.068861 1.053341 3 1 0 0.981742 0.065981 -0.490638 4 6 0 -1.116257 0.532823 -0.719383 5 1 0 -0.967388 0.935855 -1.719959 6 6 0 -2.398653 0.341012 -0.260926 7 1 0 -3.235476 0.596633 -0.909096 8 6 0 -2.651330 -0.413926 0.917127 9 1 0 -3.685164 -0.631980 1.177787 10 1 0 -2.022843 -0.238223 1.787142 11 1 0 -1.870530 -2.703373 1.537583 12 6 0 -1.752422 -2.294326 0.536385 13 6 0 -0.413540 -2.094602 0.058050 14 1 0 -2.490227 -2.664254 -0.169877 15 1 0 -0.210843 -2.323978 -0.984199 16 1 0 0.402155 -2.363824 0.725734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087551 0.000000 3 H 1.088248 1.813812 0.000000 4 C 1.421768 2.161355 2.161450 0.000000 5 H 2.167324 3.072039 2.463131 1.088921 0.000000 6 C 2.435347 2.774736 3.399335 1.375323 2.128646 7 H 3.407603 3.846074 4.271022 2.128651 2.432447 8 C 2.842551 2.727737 3.925726 2.435353 3.407608 9 H 3.925766 3.782625 5.005077 3.399309 4.270989 10 H 2.727742 2.201467 3.782638 2.774721 3.846063 11 H 3.628976 3.395784 4.463010 4.016937 4.967014 12 C 2.928195 3.004749 3.755193 3.158232 4.017641 13 C 2.119808 2.422355 2.629826 2.828705 3.556927 14 H 3.636364 3.913713 4.428503 3.522932 4.205066 15 H 2.504990 3.152016 2.716204 3.008524 3.426400 16 H 2.498118 2.482715 2.778387 3.575542 4.329543 6 7 8 9 10 6 C 0.000000 7 H 1.088917 0.000000 8 C 1.421824 2.167382 0.000000 9 H 2.161416 2.463086 1.088257 0.000000 10 H 2.161325 3.071997 1.087563 1.813744 0.000000 11 H 3.575167 4.328897 2.497235 2.777231 2.482426 12 C 2.828130 3.556193 2.118703 2.628741 2.421793 13 C 3.158264 4.017642 2.927523 3.754544 3.004290 14 H 3.008038 3.425671 2.504298 2.715549 3.151824 15 H 3.523040 4.205237 3.635838 4.428087 3.913317 16 H 4.016735 4.966824 3.628017 4.462041 3.394905 11 12 13 14 15 11 H 0.000000 12 C 1.087964 0.000000 13 C 2.163895 1.435723 0.000000 14 H 1.816858 1.086282 2.165430 0.000000 15 H 3.042678 2.165531 1.086270 2.444280 0.000000 16 H 2.437107 2.163998 1.087953 3.042738 1.816928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371634 -1.421122 0.476799 2 1 0 0.159705 -1.100879 1.494295 3 1 0 0.341818 -2.502390 0.357407 4 6 0 1.327862 -0.686353 -0.276307 5 1 0 1.933954 -1.214169 -1.011025 6 6 0 1.326336 0.688969 -0.276178 7 1 0 1.931271 1.218276 -1.010772 8 6 0 0.368256 1.421427 0.476931 9 1 0 0.336340 2.502685 0.357906 10 1 0 0.157227 1.100587 1.494439 11 1 0 -2.120304 1.216747 0.513724 12 6 0 -1.501251 0.716582 -0.228081 13 6 0 -1.500243 -0.719141 -0.228102 14 1 0 -1.489698 1.220802 -1.190181 15 1 0 -1.487749 -1.223477 -1.190117 16 1 0 -2.118127 -1.220359 0.513949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3961961 3.6198416 2.3273085 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3502759928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. SCF Done: E(RB3LYP) = -234.551054576 A.U. after 7 cycles Convg = 0.7973D-08 -V/T = 2.0111 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 -0.005148159 -0.025800802 0.001063591 2 1 -0.000016473 0.000009711 0.000002092 3 1 0.000001405 0.000014841 -0.000008250 4 6 0.000077429 0.000004665 0.000020700 5 1 -0.000001812 0.000001598 -0.000010144 6 6 -0.000045449 -0.000013859 0.000064348 7 1 -0.000005450 0.000000815 -0.000008959 8 6 0.011161996 -0.023357068 -0.004770435 9 1 -0.000010177 0.000012771 -0.000004425 10 1 0.000010586 0.000014106 -0.000007818 11 1 0.000000356 -0.000039714 -0.000000572 12 6 -0.011084988 0.023356405 0.004732837 13 6 0.005067846 0.025778807 -0.001046243 14 1 -0.000024651 0.000026305 -0.000005694 15 1 0.000007820 0.000030416 -0.000017116 16 1 0.000009721 -0.000038997 -0.000003913 ------------------------------------------------------------------- Cartesian Forces: Max 0.025800802 RMS 0.007594350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007329155 RMS 0.001510593 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -4.09D-07 DEPred=-2.55D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.63D-03 DXMaxT set to 8.58D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00932 0.01427 0.01726 0.02274 0.02449 Eigenvalues --- 0.02663 0.02920 0.04358 0.04462 0.04951 Eigenvalues --- 0.05514 0.05652 0.05670 0.06123 0.06521 Eigenvalues --- 0.06559 0.07493 0.08555 0.09000 0.09037 Eigenvalues --- 0.09807 0.11416 0.12635 0.12808 0.13127 Eigenvalues --- 0.17097 0.24624 0.24804 0.26458 0.27387 Eigenvalues --- 0.27691 0.28358 0.28809 0.29046 0.33480 Eigenvalues --- 0.34964 0.36426 0.36785 0.39773 0.49101 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.22204764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31147 -0.26458 -0.10023 0.06412 -0.01077 Iteration 1 RMS(Cart)= 0.00010881 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05517 0.00061 0.00005 -0.00003 0.00002 2.05519 R2 2.05649 0.00197 0.00003 -0.00002 0.00001 2.05650 R3 2.68675 0.00093 -0.00007 -0.00005 -0.00012 2.68663 R4 4.00586 -0.00733 0.00000 0.00000 0.00000 4.00586 R5 4.73375 -0.00412 -0.00022 -0.00023 -0.00044 4.73330 R6 4.72076 -0.00398 0.00030 0.00007 0.00038 4.72114 R7 4.57759 -0.00360 -0.00030 -0.00004 -0.00033 4.57726 R8 4.96965 -0.00344 0.00008 0.00008 0.00017 4.96982 R9 2.05776 0.00001 0.00004 -0.00001 0.00003 2.05780 R10 2.59898 -0.00111 0.00005 0.00007 0.00012 2.59911 R11 5.34548 -0.00354 0.00034 -0.00011 0.00023 5.34570 R12 2.05776 0.00001 0.00004 -0.00001 0.00003 2.05779 R13 2.68686 0.00094 -0.00007 -0.00005 -0.00012 2.68674 R14 5.34439 -0.00354 0.00034 -0.00012 0.00023 5.34462 R15 2.05651 0.00197 0.00003 -0.00002 0.00001 2.05652 R16 2.05520 0.00061 0.00005 -0.00003 0.00002 2.05521 R17 4.71909 -0.00398 0.00030 0.00007 0.00038 4.71947 R18 4.00377 -0.00733 0.00000 0.00000 0.00000 4.00377 R19 4.73244 -0.00412 -0.00022 -0.00024 -0.00045 4.73198 R20 4.96760 -0.00344 0.00008 0.00008 0.00017 4.96777 R21 4.57652 -0.00360 -0.00030 -0.00003 -0.00033 4.57620 R22 2.05595 0.00181 0.00009 -0.00003 0.00006 2.05601 R23 2.71312 0.00111 -0.00009 -0.00004 -0.00013 2.71299 R24 2.05278 0.00154 0.00004 -0.00002 0.00003 2.05280 R25 2.05275 0.00154 0.00004 -0.00002 0.00003 2.05278 R26 2.05593 0.00181 0.00009 -0.00003 0.00006 2.05599 A1 1.97130 -0.00023 0.00005 0.00002 0.00007 1.97136 A2 2.06515 -0.00053 -0.00012 -0.00002 -0.00014 2.06501 A3 2.04283 0.00222 -0.00011 0.00002 -0.00009 2.04274 A4 1.33688 0.00091 -0.00007 0.00004 -0.00003 1.33685 A5 2.06439 -0.00159 0.00002 -0.00001 0.00002 2.06441 A6 1.55585 0.00076 0.00010 0.00004 0.00015 1.55600 A7 1.62500 0.00097 -0.00005 0.00004 -0.00002 1.62498 A8 1.67696 0.00051 0.00010 -0.00004 0.00006 1.67702 A9 2.26095 0.00190 0.00019 -0.00005 0.00013 2.26109 A10 0.74331 0.00135 0.00003 -0.00001 0.00001 0.74332 A11 2.07287 0.00092 -0.00005 0.00007 0.00002 2.07289 A12 2.11297 -0.00103 -0.00007 0.00000 -0.00007 2.11291 A13 2.07761 0.00001 0.00011 -0.00008 0.00003 2.07764 A14 2.16803 0.00046 -0.00002 0.00001 -0.00001 2.16803 A15 1.58128 0.00022 -0.00001 -0.00001 -0.00002 1.58125 A16 2.07762 0.00001 0.00011 -0.00008 0.00003 2.07765 A17 2.11291 -0.00103 -0.00007 0.00000 -0.00007 2.11285 A18 1.58167 0.00021 -0.00001 -0.00001 -0.00002 1.58165 A19 2.07289 0.00092 -0.00005 0.00007 0.00002 2.07291 A20 2.16779 0.00046 -0.00002 0.00001 -0.00001 2.16778 A21 2.06425 -0.00159 0.00002 -0.00001 0.00002 2.06427 A22 2.06500 -0.00053 -0.00012 -0.00002 -0.00014 2.06486 A23 2.26150 0.00190 0.00019 -0.00005 0.00013 2.26163 A24 1.67704 0.00051 0.00010 -0.00004 0.00006 1.67710 A25 1.97115 -0.00023 0.00005 0.00002 0.00007 1.97122 A26 1.62464 0.00097 -0.00005 0.00003 -0.00002 1.62462 A27 1.55582 0.00076 0.00010 0.00004 0.00014 1.55597 A28 1.33735 0.00091 -0.00007 0.00004 -0.00002 1.33733 A29 2.04342 0.00222 -0.00011 0.00003 -0.00008 2.04334 A30 0.74352 0.00135 0.00003 -0.00001 0.00001 0.74354 A31 0.81141 0.00070 -0.00004 -0.00001 -0.00005 0.81136 A32 0.83519 0.00080 -0.00006 -0.00001 -0.00007 0.83512 A33 2.19565 0.00135 0.00008 0.00007 0.00015 2.19579 A34 1.56033 -0.00021 0.00001 0.00001 0.00002 1.56035 A35 1.54963 0.00041 -0.00017 -0.00012 -0.00029 1.54934 A36 1.90929 -0.00015 -0.00003 0.00001 -0.00002 1.90926 A37 0.73027 0.00099 0.00004 -0.00001 0.00002 0.73029 A38 1.50415 0.00081 0.00004 0.00003 0.00007 1.50422 A39 2.31715 0.00041 -0.00003 -0.00001 -0.00004 2.31711 A40 1.44508 0.00059 -0.00004 -0.00011 -0.00015 1.44493 A41 1.40180 0.00056 0.00020 0.00009 0.00029 1.40209 A42 1.72955 -0.00054 -0.00010 -0.00001 -0.00011 1.72945 A43 2.15204 0.00151 -0.00006 -0.00013 -0.00019 2.15186 A44 2.04894 -0.00081 0.00007 0.00003 0.00010 2.04905 A45 1.97854 0.00019 0.00004 -0.00006 -0.00003 1.97851 A46 2.05347 -0.00046 -0.00008 0.00007 -0.00001 2.05346 A47 1.90897 -0.00015 -0.00003 0.00001 -0.00002 1.90895 A48 0.73002 0.00099 0.00004 -0.00001 0.00003 0.73005 A49 0.83501 0.00080 -0.00006 -0.00001 -0.00007 0.83494 A50 1.72952 -0.00054 -0.00010 -0.00001 -0.00011 1.72941 A51 2.15156 0.00151 -0.00006 -0.00012 -0.00018 2.15138 A52 1.40160 0.00056 0.00020 0.00010 0.00029 1.40189 A53 0.81117 0.00070 -0.00004 -0.00001 -0.00005 0.81112 A54 2.31662 0.00041 -0.00003 -0.00001 -0.00004 2.31658 A55 1.44476 0.00059 -0.00004 -0.00011 -0.00014 1.44461 A56 1.50431 0.00081 0.00005 0.00003 0.00008 1.50438 A57 1.55991 -0.00022 0.00001 0.00001 0.00002 1.55993 A58 1.54959 0.00041 -0.00017 -0.00011 -0.00029 1.54930 A59 2.19540 0.00135 0.00008 0.00007 0.00015 2.19555 A60 2.05364 -0.00046 -0.00008 0.00007 -0.00001 2.05363 A61 2.04912 -0.00081 0.00007 0.00003 0.00010 2.04922 A62 1.97869 0.00019 0.00004 -0.00006 -0.00003 1.97866 D1 2.58244 -0.00182 0.00015 0.00008 0.00023 2.58267 D2 -0.77331 -0.00234 0.00007 0.00006 0.00013 -0.77318 D3 0.09605 0.00199 0.00021 0.00008 0.00029 0.09634 D4 3.02349 0.00147 0.00012 0.00007 0.00019 3.02367 D5 -1.51502 0.00105 0.00003 0.00006 0.00009 -1.51493 D6 1.41241 0.00053 -0.00005 0.00004 -0.00001 1.41240 D7 -2.02624 0.00022 0.00007 0.00009 0.00015 -2.02609 D8 0.90119 -0.00030 -0.00002 0.00007 0.00005 0.90124 D9 -2.92690 0.00041 0.00011 0.00000 0.00011 -2.92679 D10 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D11 -0.64974 0.00115 0.00013 -0.00003 0.00009 -0.64965 D12 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D13 2.92667 -0.00041 -0.00010 0.00000 -0.00010 2.92656 D14 2.27712 0.00074 0.00002 -0.00003 -0.00001 2.27711 D15 -2.27719 -0.00074 -0.00002 0.00003 0.00001 -2.27717 D16 0.64951 -0.00115 -0.00012 0.00003 -0.00009 0.64942 D17 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D18 2.28044 0.00027 0.00002 0.00013 0.00014 2.28059 D19 1.26403 -0.00039 -0.00009 0.00014 0.00004 1.26407 D20 -2.20696 -0.00043 -0.00012 0.00010 -0.00002 -2.20698 D21 -0.15291 -0.00089 -0.00020 0.00017 -0.00002 -0.15293 D22 1.91152 0.00018 -0.00027 0.00003 -0.00024 1.91128 D23 -1.79571 0.00071 0.00014 0.00002 0.00016 -1.79555 D24 -2.81212 0.00004 0.00003 0.00003 0.00006 -2.81207 D25 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D26 2.05413 -0.00046 -0.00008 0.00007 -0.00001 2.05412 D27 -2.16463 0.00061 -0.00015 -0.00008 -0.00023 -2.16486 D28 -3.02382 -0.00147 -0.00012 -0.00007 -0.00019 -3.02400 D29 0.77371 0.00234 -0.00007 -0.00006 -0.00013 0.77358 D30 -0.90170 0.00030 0.00002 -0.00007 -0.00005 -0.90175 D31 -1.41274 -0.00053 0.00005 -0.00004 0.00001 -1.41274 D32 -0.09655 -0.00199 -0.00021 -0.00008 -0.00029 -0.09684 D33 -2.58221 0.00182 -0.00015 -0.00007 -0.00023 -2.58244 D34 2.02556 -0.00022 -0.00007 -0.00009 -0.00015 2.02541 D35 1.51452 -0.00105 -0.00003 -0.00006 -0.00009 1.51443 D36 2.81202 -0.00004 -0.00003 -0.00003 -0.00006 2.81196 D37 1.79546 -0.00071 -0.00014 -0.00002 -0.00016 1.79531 D38 2.16503 -0.00061 0.00015 0.00008 0.00023 2.16526 D39 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D40 -2.05380 0.00046 0.00008 -0.00007 0.00000 -2.05379 D41 -1.26391 0.00039 0.00009 -0.00014 -0.00005 -1.26395 D42 -2.28046 -0.00027 -0.00002 -0.00013 -0.00014 -2.28061 D43 -1.91090 -0.00018 0.00027 -0.00003 0.00024 -1.91066 D44 2.20733 0.00043 0.00012 -0.00011 0.00001 2.20734 D45 0.15346 0.00089 0.00020 -0.00018 0.00002 0.15348 D46 0.37725 0.00049 -0.00006 0.00001 -0.00005 0.37720 D47 0.82095 0.00086 -0.00004 0.00000 -0.00004 0.82091 D48 0.32497 0.00039 0.00001 0.00003 0.00003 0.32501 D49 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D50 -1.54117 -0.00037 0.00018 0.00013 0.00031 -1.54086 D51 2.28243 0.00114 0.00014 0.00010 0.00024 2.28267 D52 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D53 0.44341 0.00037 0.00002 -0.00001 0.00001 0.44342 D54 -0.05256 -0.00009 0.00007 0.00002 0.00009 -0.05248 D55 -0.37757 -0.00049 0.00006 -0.00001 0.00005 -0.37752 D56 -1.91871 -0.00085 0.00025 0.00012 0.00036 -1.91834 D57 1.90489 0.00065 0.00020 0.00009 0.00029 1.90518 D58 0.05176 0.00009 -0.00007 -0.00001 -0.00008 0.05168 D59 0.49546 0.00046 -0.00005 -0.00002 -0.00007 0.49538 D60 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00051 D61 -0.32553 -0.00039 0.00000 -0.00002 -0.00003 -0.32555 D62 -1.86666 -0.00076 0.00018 0.00010 0.00028 -1.86638 D63 1.95693 0.00075 0.00013 0.00008 0.00021 1.95715 D64 -0.44401 -0.00037 -0.00002 0.00001 0.00000 -0.44402 D65 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D66 -0.49629 -0.00046 0.00005 0.00003 0.00008 -0.49621 D67 -0.82130 -0.00086 0.00004 0.00000 0.00005 -0.82125 D68 -2.36243 -0.00122 0.00023 0.00013 0.00036 -2.36207 D69 1.46116 0.00028 0.00018 0.00011 0.00029 1.46145 D70 -1.90572 -0.00065 -0.00020 -0.00009 -0.00029 -1.90601 D71 -1.46202 -0.00028 -0.00018 -0.00010 -0.00028 -1.46230 D72 -1.95800 -0.00075 -0.00013 -0.00008 -0.00020 -1.95820 D73 -2.28301 -0.00114 -0.00014 -0.00010 -0.00024 -2.28324 D74 2.45904 -0.00151 0.00005 0.00002 0.00007 2.45912 D75 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D76 1.91866 0.00085 -0.00025 -0.00012 -0.00037 1.91830 D77 2.36236 0.00122 -0.00023 -0.00013 -0.00036 2.36200 D78 1.86639 0.00076 -0.00018 -0.00010 -0.00028 1.86610 D79 1.54138 0.00037 -0.00019 -0.00013 -0.00031 1.54106 D80 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D81 -2.45935 0.00151 -0.00005 -0.00002 -0.00007 -2.45942 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.871734D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.002 ! ! R3 R(1,4) 1.4218 -DE/DX = 0.0009 ! ! R4 R(1,13) 2.1198 -DE/DX = -0.0073 ! ! R5 R(1,15) 2.505 -DE/DX = -0.0041 ! ! R6 R(1,16) 2.4981 -DE/DX = -0.004 ! ! R7 R(2,13) 2.4224 -DE/DX = -0.0036 ! ! R8 R(3,13) 2.6298 -DE/DX = -0.0034 ! ! R9 R(4,5) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3753 -DE/DX = -0.0011 ! ! R11 R(4,13) 2.8287 -DE/DX = -0.0035 ! ! R12 R(6,7) 1.0889 -DE/DX = 0.0 ! ! R13 R(6,8) 1.4218 -DE/DX = 0.0009 ! ! R14 R(6,12) 2.8281 -DE/DX = -0.0035 ! ! R15 R(8,9) 1.0883 -DE/DX = 0.002 ! ! R16 R(8,10) 1.0876 -DE/DX = 0.0006 ! ! R17 R(8,11) 2.4972 -DE/DX = -0.004 ! ! R18 R(8,12) 2.1187 -DE/DX = -0.0073 ! ! R19 R(8,14) 2.5043 -DE/DX = -0.0041 ! ! R20 R(9,12) 2.6287 -DE/DX = -0.0034 ! ! R21 R(10,12) 2.4218 -DE/DX = -0.0036 ! ! R22 R(11,12) 1.088 -DE/DX = 0.0018 ! ! R23 R(12,13) 1.4357 -DE/DX = 0.0011 ! ! R24 R(12,14) 1.0863 -DE/DX = 0.0015 ! ! R25 R(13,15) 1.0863 -DE/DX = 0.0015 ! ! R26 R(13,16) 1.088 -DE/DX = 0.0018 ! ! A1 A(2,1,3) 112.9469 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 118.3241 -DE/DX = -0.0005 ! ! A3 A(2,1,15) 117.0453 -DE/DX = 0.0022 ! ! A4 A(2,1,16) 76.5973 -DE/DX = 0.0009 ! ! A5 A(3,1,4) 118.2811 -DE/DX = -0.0016 ! ! A6 A(3,1,15) 89.1435 -DE/DX = 0.0008 ! ! A7 A(3,1,16) 93.1055 -DE/DX = 0.001 ! ! A8 A(4,1,15) 96.0829 -DE/DX = 0.0005 ! ! A9 A(4,1,16) 129.543 -DE/DX = 0.0019 ! ! A10 A(15,1,16) 42.5885 -DE/DX = 0.0014 ! ! A11 A(1,4,5) 118.7668 -DE/DX = 0.0009 ! ! A12 A(1,4,6) 121.0645 -DE/DX = -0.001 ! ! A13 A(5,4,6) 119.0384 -DE/DX = 0.0 ! ! A14 A(5,4,13) 124.2192 -DE/DX = 0.0005 ! ! A15 A(6,4,13) 90.6005 -DE/DX = 0.0002 ! ! A16 A(4,6,7) 119.039 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.061 -DE/DX = -0.001 ! ! A18 A(4,6,12) 90.6231 -DE/DX = 0.0002 ! ! A19 A(7,6,8) 118.7677 -DE/DX = 0.0009 ! ! A20 A(7,6,12) 124.2052 -DE/DX = 0.0005 ! ! A21 A(6,8,9) 118.2728 -DE/DX = -0.0016 ! ! A22 A(6,8,10) 118.3161 -DE/DX = -0.0005 ! ! A23 A(6,8,11) 129.5743 -DE/DX = 0.0019 ! ! A24 A(6,8,14) 96.0875 -DE/DX = 0.0005 ! ! A25 A(9,8,10) 112.9388 -DE/DX = -0.0002 ! ! A26 A(9,8,11) 93.0852 -DE/DX = 0.001 ! ! A27 A(9,8,14) 89.1422 -DE/DX = 0.0008 ! ! A28 A(10,8,11) 76.6247 -DE/DX = 0.0009 ! ! A29 A(10,8,14) 117.0795 -DE/DX = 0.0022 ! ! A30 A(11,8,14) 42.6008 -DE/DX = 0.0014 ! ! A31 A(6,12,9) 46.4902 -DE/DX = 0.0007 ! ! A32 A(6,12,10) 47.8528 -DE/DX = 0.0008 ! ! A33 A(6,12,11) 125.8013 -DE/DX = 0.0014 ! ! A34 A(6,12,13) 89.4003 -DE/DX = -0.0002 ! ! A35 A(6,12,14) 88.7873 -DE/DX = 0.0004 ! ! A36 A(8,12,13) 109.394 -DE/DX = -0.0001 ! ! A37 A(9,12,10) 41.8412 -DE/DX = 0.001 ! ! A38 A(9,12,11) 86.1814 -DE/DX = 0.0008 ! ! A39 A(9,12,13) 132.7627 -DE/DX = 0.0004 ! ! A40 A(9,12,14) 82.7971 -DE/DX = 0.0006 ! ! A41 A(10,12,11) 80.3174 -DE/DX = 0.0006 ! ! A42 A(10,12,13) 99.0962 -DE/DX = -0.0005 ! ! A43 A(10,12,14) 123.3029 -DE/DX = 0.0015 ! ! A44 A(11,12,13) 117.3958 -DE/DX = -0.0008 ! ! A45 A(11,12,14) 113.3623 -DE/DX = 0.0002 ! ! A46 A(13,12,14) 117.6552 -DE/DX = -0.0005 ! ! A47 A(1,13,12) 109.3761 -DE/DX = -0.0001 ! ! A48 A(2,13,3) 41.8273 -DE/DX = 0.001 ! ! A49 A(2,13,4) 47.8424 -DE/DX = 0.0008 ! ! A50 A(2,13,12) 99.0943 -DE/DX = -0.0005 ! ! A51 A(2,13,15) 123.2752 -DE/DX = 0.0015 ! ! A52 A(2,13,16) 80.3055 -DE/DX = 0.0006 ! ! A53 A(3,13,4) 46.4769 -DE/DX = 0.0007 ! ! A54 A(3,13,12) 132.7323 -DE/DX = 0.0004 ! ! A55 A(3,13,15) 82.7785 -DE/DX = 0.0006 ! ! A56 A(3,13,16) 86.1904 -DE/DX = 0.0008 ! ! A57 A(4,13,12) 89.3761 -DE/DX = -0.0002 ! ! A58 A(4,13,15) 88.7847 -DE/DX = 0.0004 ! ! A59 A(4,13,16) 125.7871 -DE/DX = 0.0014 ! ! A60 A(12,13,15) 117.6651 -DE/DX = -0.0005 ! ! A61 A(12,13,16) 117.4058 -DE/DX = -0.0008 ! ! A62 A(15,13,16) 113.3708 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) 147.9627 -DE/DX = -0.0018 ! ! D2 D(2,1,4,6) -44.3075 -DE/DX = -0.0023 ! ! D3 D(3,1,4,5) 5.5032 -DE/DX = 0.002 ! ! D4 D(3,1,4,6) 173.233 -DE/DX = 0.0015 ! ! D5 D(15,1,4,5) -86.8044 -DE/DX = 0.001 ! ! D6 D(15,1,4,6) 80.9254 -DE/DX = 0.0005 ! ! D7 D(16,1,4,5) -116.0952 -DE/DX = 0.0002 ! ! D8 D(16,1,4,6) 51.6346 -DE/DX = -0.0003 ! ! D9 D(1,4,6,7) -167.6988 -DE/DX = 0.0004 ! ! D10 D(1,4,6,8) -0.0115 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -37.2276 -DE/DX = 0.0012 ! ! D12 D(5,4,6,7) -0.0016 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 167.6856 -DE/DX = -0.0004 ! ! D14 D(5,4,6,12) 130.4695 -DE/DX = 0.0007 ! ! D15 D(13,4,6,7) -130.4732 -DE/DX = -0.0007 ! ! D16 D(13,4,6,8) 37.214 -DE/DX = -0.0012 ! ! D17 D(13,4,6,12) -0.0021 -DE/DX = 0.0 ! ! D18 D(5,4,13,2) 130.6598 -DE/DX = 0.0003 ! ! D19 D(5,4,13,3) 72.4235 -DE/DX = -0.0004 ! ! D20 D(5,4,13,12) -126.4495 -DE/DX = -0.0004 ! ! D21 D(5,4,13,15) -8.7609 -DE/DX = -0.0009 ! ! D22 D(5,4,13,16) 109.522 -DE/DX = 0.0002 ! ! D23 D(6,4,13,2) -102.8866 -DE/DX = 0.0007 ! ! D24 D(6,4,13,3) -161.1228 -DE/DX = 0.0 ! ! D25 D(6,4,13,12) 0.0041 -DE/DX = 0.0 ! ! D26 D(6,4,13,15) 117.6928 -DE/DX = -0.0005 ! ! D27 D(6,4,13,16) -124.0244 -DE/DX = 0.0006 ! ! D28 D(4,6,8,9) -173.2519 -DE/DX = -0.0015 ! ! D29 D(4,6,8,10) 44.3304 -DE/DX = 0.0023 ! ! D30 D(4,6,8,11) -51.6637 -DE/DX = 0.0003 ! ! D31 D(4,6,8,14) -80.9443 -DE/DX = -0.0005 ! ! D32 D(7,6,8,9) -5.5319 -DE/DX = -0.002 ! ! D33 D(7,6,8,10) -147.9497 -DE/DX = 0.0018 ! ! D34 D(7,6,8,11) 116.0563 -DE/DX = -0.0002 ! ! D35 D(7,6,8,14) 86.7756 -DE/DX = -0.001 ! ! D36 D(4,6,12,9) 161.1169 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) 102.8725 -DE/DX = -0.0007 ! ! D38 D(4,6,12,11) 124.0471 -DE/DX = -0.0006 ! ! D39 D(4,6,12,13) 0.0041 -DE/DX = 0.0 ! ! D40 D(4,6,12,14) -117.6738 -DE/DX = 0.0005 ! ! D41 D(7,6,12,9) -72.4165 -DE/DX = 0.0004 ! ! D42 D(7,6,12,10) -130.661 -DE/DX = -0.0003 ! ! D43 D(7,6,12,11) -109.4864 -DE/DX = -0.0002 ! ! D44 D(7,6,12,13) 126.4707 -DE/DX = 0.0004 ! ! D45 D(7,6,12,14) 8.7927 -DE/DX = 0.0009 ! ! D46 D(6,12,13,1) 21.6149 -DE/DX = 0.0005 ! ! D47 D(6,12,13,2) 47.037 -DE/DX = 0.0009 ! ! D48 D(6,12,13,3) 18.6196 -DE/DX = 0.0004 ! ! D49 D(6,12,13,4) -0.002 -DE/DX = 0.0 ! ! D50 D(6,12,13,15) -88.3025 -DE/DX = -0.0004 ! ! D51 D(6,12,13,16) 130.7734 -DE/DX = 0.0011 ! ! D52 D(8,12,13,1) -0.0164 -DE/DX = 0.0 ! ! D53 D(8,12,13,2) 25.4057 -DE/DX = 0.0004 ! ! D54 D(8,12,13,3) -3.0116 -DE/DX = -0.0001 ! ! D55 D(8,12,13,4) -21.6333 -DE/DX = -0.0005 ! ! D56 D(8,12,13,15) -109.9338 -DE/DX = -0.0009 ! ! D57 D(8,12,13,16) 109.1421 -DE/DX = 0.0007 ! ! D58 D(9,12,13,1) 2.9655 -DE/DX = 0.0001 ! ! D59 D(9,12,13,2) 28.3876 -DE/DX = 0.0005 ! ! D60 D(9,12,13,3) -0.0297 -DE/DX = 0.0 ! ! D61 D(9,12,13,4) -18.6514 -DE/DX = -0.0004 ! ! D62 D(9,12,13,15) -106.9519 -DE/DX = -0.0008 ! ! D63 D(9,12,13,16) 112.124 -DE/DX = 0.0007 ! ! D64 D(10,12,13,1) -25.4401 -DE/DX = -0.0004 ! ! D65 D(10,12,13,2) -0.0179 -DE/DX = 0.0 ! ! D66 D(10,12,13,3) -28.4353 -DE/DX = -0.0005 ! ! D67 D(10,12,13,4) -47.0569 -DE/DX = -0.0009 ! ! D68 D(10,12,13,15) -135.3574 -DE/DX = -0.0012 ! ! D69 D(10,12,13,16) 83.7185 -DE/DX = 0.0003 ! ! D70 D(11,12,13,1) -109.1897 -DE/DX = -0.0007 ! ! D71 D(11,12,13,2) -83.7676 -DE/DX = -0.0003 ! ! D72 D(11,12,13,3) -112.1849 -DE/DX = -0.0007 ! ! D73 D(11,12,13,4) -130.8066 -DE/DX = -0.0011 ! ! D74 D(11,12,13,15) 140.8929 -DE/DX = -0.0015 ! ! D75 D(11,12,13,16) -0.0312 -DE/DX = 0.0 ! ! D76 D(14,12,13,1) 109.9313 -DE/DX = 0.0009 ! ! D77 D(14,12,13,2) 135.3534 -DE/DX = 0.0012 ! ! D78 D(14,12,13,3) 106.9361 -DE/DX = 0.0008 ! ! D79 D(14,12,13,4) 88.3145 -DE/DX = 0.0004 ! ! D80 D(14,12,13,15) 0.0139 -DE/DX = 0.0 ! ! D81 D(14,12,13,16) -140.9102 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000859 -0.017233 -0.030361 2 1 0 0.029885 0.068861 1.053341 3 1 0 0.981742 0.065981 -0.490638 4 6 0 -1.116257 0.532823 -0.719383 5 1 0 -0.967388 0.935855 -1.719959 6 6 0 -2.398653 0.341012 -0.260926 7 1 0 -3.235476 0.596633 -0.909096 8 6 0 -2.651330 -0.413926 0.917127 9 1 0 -3.685164 -0.631980 1.177787 10 1 0 -2.022843 -0.238223 1.787142 11 1 0 -1.870530 -2.703373 1.537583 12 6 0 -1.752422 -2.294326 0.536385 13 6 0 -0.413540 -2.094602 0.058050 14 1 0 -2.490227 -2.664254 -0.169877 15 1 0 -0.210843 -2.323978 -0.984199 16 1 0 0.402155 -2.363824 0.725734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087551 0.000000 3 H 1.088248 1.813812 0.000000 4 C 1.421768 2.161355 2.161450 0.000000 5 H 2.167324 3.072039 2.463131 1.088921 0.000000 6 C 2.435347 2.774736 3.399335 1.375323 2.128646 7 H 3.407603 3.846074 4.271022 2.128651 2.432447 8 C 2.842551 2.727737 3.925726 2.435353 3.407608 9 H 3.925766 3.782625 5.005077 3.399309 4.270989 10 H 2.727742 2.201467 3.782638 2.774721 3.846063 11 H 3.628976 3.395784 4.463010 4.016937 4.967014 12 C 2.928195 3.004749 3.755193 3.158232 4.017641 13 C 2.119808 2.422355 2.629826 2.828705 3.556927 14 H 3.636364 3.913713 4.428503 3.522932 4.205066 15 H 2.504990 3.152016 2.716204 3.008524 3.426400 16 H 2.498118 2.482715 2.778387 3.575542 4.329543 6 7 8 9 10 6 C 0.000000 7 H 1.088917 0.000000 8 C 1.421824 2.167382 0.000000 9 H 2.161416 2.463086 1.088257 0.000000 10 H 2.161325 3.071997 1.087563 1.813744 0.000000 11 H 3.575167 4.328897 2.497235 2.777231 2.482426 12 C 2.828130 3.556193 2.118703 2.628741 2.421793 13 C 3.158264 4.017642 2.927523 3.754544 3.004290 14 H 3.008038 3.425671 2.504298 2.715549 3.151824 15 H 3.523040 4.205237 3.635838 4.428087 3.913317 16 H 4.016735 4.966824 3.628017 4.462041 3.394905 11 12 13 14 15 11 H 0.000000 12 C 1.087964 0.000000 13 C 2.163895 1.435723 0.000000 14 H 1.816858 1.086282 2.165430 0.000000 15 H 3.042678 2.165531 1.086270 2.444280 0.000000 16 H 2.437107 2.163998 1.087953 3.042738 1.816928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371634 -1.421122 0.476799 2 1 0 0.159705 -1.100879 1.494295 3 1 0 0.341818 -2.502390 0.357407 4 6 0 1.327862 -0.686353 -0.276307 5 1 0 1.933954 -1.214169 -1.011025 6 6 0 1.326336 0.688969 -0.276178 7 1 0 1.931271 1.218276 -1.010772 8 6 0 0.368256 1.421427 0.476931 9 1 0 0.336340 2.502685 0.357906 10 1 0 0.157227 1.100587 1.494439 11 1 0 -2.120304 1.216747 0.513724 12 6 0 -1.501251 0.716582 -0.228081 13 6 0 -1.500243 -0.719141 -0.228102 14 1 0 -1.489698 1.220802 -1.190181 15 1 0 -1.487749 -1.223477 -1.190117 16 1 0 -2.118127 -1.220359 0.513949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3961961 3.6198416 2.3273085 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18934 -10.18932 -10.18845 -10.18804 -10.17339 Alpha occ. eigenvalues -- -10.17275 -0.79930 -0.73494 -0.70494 -0.61821 Alpha occ. eigenvalues -- -0.57725 -0.51069 -0.48190 -0.45557 -0.41268 Alpha occ. eigenvalues -- -0.39521 -0.39319 -0.36044 -0.35544 -0.33555 Alpha occ. eigenvalues -- -0.33363 -0.23048 -0.21697 Alpha virt. eigenvalues -- 0.00803 0.01476 0.09769 0.11367 0.13419 Alpha virt. eigenvalues -- 0.14150 0.14860 0.15125 0.17576 0.20334 Alpha virt. eigenvalues -- 0.20674 0.23980 0.25029 0.27626 0.30406 Alpha virt. eigenvalues -- 0.37000 0.41152 0.47942 0.49826 0.52277 Alpha virt. eigenvalues -- 0.55801 0.58012 0.58560 0.61593 0.62167 Alpha virt. eigenvalues -- 0.64041 0.66217 0.68054 0.69455 0.74191 Alpha virt. eigenvalues -- 0.74875 0.81406 0.83202 0.85781 0.86208 Alpha virt. eigenvalues -- 0.86682 0.88025 0.89249 0.93790 0.94885 Alpha virt. eigenvalues -- 0.96076 0.98052 0.98816 1.03561 1.08117 Alpha virt. eigenvalues -- 1.13870 1.15094 1.24353 1.30841 1.39610 Alpha virt. eigenvalues -- 1.40266 1.49079 1.53452 1.60883 1.62259 Alpha virt. eigenvalues -- 1.74859 1.77903 1.83588 1.91358 1.92001 Alpha virt. eigenvalues -- 1.97930 2.01672 2.02966 2.04314 2.06474 Alpha virt. eigenvalues -- 2.09197 2.16105 2.18528 2.19205 2.24434 Alpha virt. eigenvalues -- 2.25676 2.28632 2.39724 2.48862 2.57986 Alpha virt. eigenvalues -- 2.58228 2.60539 2.61293 2.66748 2.85622 Alpha virt. eigenvalues -- 3.02168 4.11259 4.22545 4.27825 4.28757 Alpha virt. eigenvalues -- 4.44690 4.55299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091032 0.369771 0.361814 0.496545 -0.059342 -0.045279 2 H 0.369771 0.570085 -0.041473 -0.030611 0.004982 -0.012419 3 H 0.361814 -0.041473 0.578803 -0.028453 -0.006706 0.005673 4 C 0.496545 -0.030611 -0.028453 4.808700 0.370298 0.609514 5 H -0.059342 0.004982 -0.006706 0.370298 0.615428 -0.044767 6 C -0.045279 -0.012419 0.005673 0.609514 -0.044767 4.808893 7 H 0.006601 -0.000046 -0.000151 -0.044759 -0.008677 0.370300 8 C -0.031442 0.005094 0.000491 -0.045274 0.006601 0.496493 9 H 0.000492 -0.000079 -0.000011 0.005674 -0.000151 -0.028458 10 H 0.005093 0.005605 -0.000079 -0.012419 -0.000046 -0.030607 11 H 0.001296 0.000514 -0.000040 0.000680 0.000007 0.000675 12 C -0.018239 -0.006362 0.001284 -0.026039 -0.000121 -0.017120 13 C 0.181631 -0.019890 -0.009739 -0.017053 0.001419 -0.026069 14 H 0.001173 0.000004 -0.000041 0.000932 0.000006 -0.002879 15 H -0.013445 0.001405 -0.000820 -0.002873 0.000308 0.000933 16 H -0.013284 -0.002306 0.000538 0.000672 -0.000056 0.000680 7 8 9 10 11 12 1 C 0.006601 -0.031442 0.000492 0.005093 0.001296 -0.018239 2 H -0.000046 0.005094 -0.000079 0.005605 0.000514 -0.006362 3 H -0.000151 0.000491 -0.000011 -0.000079 -0.000040 0.001284 4 C -0.044759 -0.045274 0.005674 -0.012419 0.000680 -0.026039 5 H -0.008677 0.006601 -0.000151 -0.000046 0.000007 -0.000121 6 C 0.370300 0.496493 -0.028458 -0.030607 0.000675 -0.017120 7 H 0.615419 -0.059339 -0.006708 0.004982 -0.000056 0.001419 8 C -0.059339 5.091010 0.361800 0.369775 -0.013319 0.181780 9 H -0.006708 0.361800 0.578844 -0.041471 0.000538 -0.009766 10 H 0.004982 0.369775 -0.041471 0.570127 -0.002312 -0.019937 11 H -0.000056 -0.013319 0.000538 -0.002312 0.575420 0.372259 12 C 0.001419 0.181780 -0.009766 -0.019937 0.372259 5.046138 13 C -0.000121 -0.018279 0.001288 -0.006373 -0.037243 0.481022 14 H 0.000309 -0.013485 -0.000823 0.001410 -0.040780 0.380079 15 H 0.000006 0.001174 -0.000041 0.000003 0.004654 -0.035075 16 H 0.000007 0.001296 -0.000041 0.000516 -0.008177 -0.037249 13 14 15 16 1 C 0.181631 0.001173 -0.013445 -0.013284 2 H -0.019890 0.000004 0.001405 -0.002306 3 H -0.009739 -0.000041 -0.000820 0.000538 4 C -0.017053 0.000932 -0.002873 0.000672 5 H 0.001419 0.000006 0.000308 -0.000056 6 C -0.026069 -0.002879 0.000933 0.000680 7 H -0.000121 0.000309 0.000006 0.000007 8 C -0.018279 -0.013485 0.001174 0.001296 9 H 0.001288 -0.000823 -0.000041 -0.000041 10 H -0.006373 0.001410 0.000003 0.000516 11 H -0.037243 -0.040780 0.004654 -0.008177 12 C 0.481022 0.380079 -0.035075 -0.037249 13 C 5.046224 -0.035075 0.380081 0.372269 14 H -0.035075 0.560016 -0.008197 0.004655 15 H 0.380081 -0.008197 0.559970 -0.040782 16 H 0.372269 0.004655 -0.040782 0.575393 Mulliken atomic charges: 1 1 C -0.334417 2 H 0.155727 3 H 0.138912 4 C -0.085535 5 H 0.120815 6 C -0.085564 7 H 0.120812 8 C -0.334378 9 H 0.138911 10 H 0.155732 11 H 0.145885 12 C -0.294073 13 C -0.294091 14 H 0.152696 15 H 0.152699 16 H 0.145870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039778 4 C 0.035280 6 C 0.035247 8 C -0.039735 12 C 0.004508 13 C 0.004478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 602.7110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5110 Y= -0.0001 Z= -0.0130 Tot= 0.5112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5313 YY= -36.1047 ZZ= -36.9960 XY= -0.0040 XZ= -1.9759 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9873 YY= 1.4393 ZZ= 0.5480 XY= -0.0040 XZ= -1.9759 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7036 YYY= -0.0009 ZZZ= 0.4947 XYY= -0.0746 XXY= -0.0015 XXZ= -2.2996 XZZ= -1.1513 YZZ= -0.0016 YYZ= -1.2436 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0054 YYYY= -315.1157 ZZZZ= -101.3869 XXXY= -0.0199 XXXZ= -14.8932 YYYX= -0.0170 YYYZ= -0.0082 ZZZX= -1.0594 ZZZY= -0.0019 XXYY= -118.7787 XXZZ= -80.1327 YYZZ= -71.7396 XXYZ= -0.0059 YYXZ= -3.4539 ZZXY= 0.0015 N-N= 2.253502759928D+02 E-N=-9.926934058692D+02 KE= 2.319703082852D+02 B after Tr= -2.587027 -1.368063 0.210287 Rot= -0.619238 0.003827 0.217534 0.754459 Ang= 256.52 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 H,8,B10,6,A9,4,D8,0 C,8,B11,6,A10,4,D9,0 C,12,B12,8,A11,6,D10,0 H,12,B13,8,A12,6,D11,0 H,13,B14,12,A13,8,D12,0 H,13,B15,12,A14,8,D13,0 Variables: B1=1.08755147 B2=1.0882481 B3=1.42176829 B4=1.08892093 B5=1.37532298 B6=1.0889174 B7=1.42182424 B8=1.08825725 B9=1.08756289 B10=2.49723462 B11=2.11870341 B12=1.43572307 B13=1.08628176 B14=1.08627027 B15=1.0879526 A1=112.94690495 A2=118.28111146 A3=118.76675886 A4=121.06452247 A5=119.03904189 A6=121.06100717 A7=118.27282073 A8=118.31605498 A9=129.57429863 A10=104.29707253 A11=109.39403519 A12=97.5223511 A13=117.66514666 A14=117.40583441 D1=144.37588673 D2=5.50324715 D3=173.23304292 D4=-167.6987669 D5=-0.01150372 D6=-173.25185641 D7=44.33036922 D8=-51.66365797 D9=-56.41823402 D10=49.16832142 D11=-73.70814818 D12=-109.93376992 D13=109.14213588 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\17-Feb-2011 \0\\# opt=(modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity \\Title Card Required\\0,1\C,-0.0008590521,-0.0172326868,-0.0303611048 \H,0.0298847573,0.0688614393,1.0533412636\H,0.981741661,0.0659808433,- 0.4906384976\C,-1.1162570508,0.5328226031,-0.7193832716\H,-0.967387857 1,0.9358551581,-1.7199588663\C,-2.3986526875,0.3410115602,-0.260925784 \H,-3.2354764677,0.5966330514,-0.9090960651\C,-2.6513298072,-0.4139257 932,0.9171268589\H,-3.6851635674,-0.6319800112,1.1777874691\H,-2.02284 31486,-0.2382234561,1.7871419437\H,-1.8705304926,-2.703372866,1.537582 5707\C,-1.7524224197,-2.2943260029,0.5363845715\C,-0.4135397519,-2.094 6019776,0.0580497147\H,-2.4902274287,-2.6642536594,-0.1698769716\H,-0. 2108426448,-2.323978464,-0.984199493\H,0.4021549521,-2.3638244306,0.72 57339844\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5510546\RMSD=7.97 3e-09\RMSF=7.594e-03\Dipole=0.0454826,-0.1898622,0.0483055\Quadrupole= 1.069424,-2.1197918,1.0503677,0.2317232,0.0954927,-0.6870878\PG=C01 [X (C6H10)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 7 minutes 35.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:26:28 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0008590521,-0.0172326868,-0.0303611048 H,0,0.0298847573,0.0688614393,1.0533412636 H,0,0.981741661,0.0659808433,-0.4906384976 C,0,-1.1162570508,0.5328226031,-0.7193832716 H,0,-0.9673878571,0.9358551581,-1.7199588663 C,0,-2.3986526875,0.3410115602,-0.260925784 H,0,-3.2354764677,0.5966330514,-0.9090960651 C,0,-2.6513298072,-0.4139257932,0.9171268589 H,0,-3.6851635674,-0.6319800112,1.1777874691 H,0,-2.0228431486,-0.2382234561,1.7871419437 H,0,-1.8705304926,-2.703372866,1.5375825707 C,0,-1.7524224197,-2.2943260029,0.5363845715 C,0,-0.4135397519,-2.0946019776,0.0580497147 H,0,-2.4902274287,-2.6642536594,-0.1698769716 H,0,-0.2108426448,-2.323978464,-0.984199493 H,0,0.4021549521,-2.3638244306,0.7257339844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0882 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4218 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1198 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.505 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4981 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4224 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.6298 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3753 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.8287 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.4218 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.8281 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0876 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4972 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.1187 frozen, calculate D2E/DX2 analyt! ! R19 R(8,14) 2.5043 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.6287 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.4218 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.088 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.4357 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0863 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0863 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.088 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.9469 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.3241 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 117.0453 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 76.5973 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.2811 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 89.1435 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 93.1055 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 96.0829 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 129.543 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 42.5885 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 118.7668 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.0645 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 119.0384 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 124.2192 calculate D2E/DX2 analytically ! ! A15 A(6,4,13) 90.6005 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 119.039 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.061 calculate D2E/DX2 analytically ! ! A18 A(4,6,12) 90.6231 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 118.7677 calculate D2E/DX2 analytically ! ! A20 A(7,6,12) 124.2052 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 118.2728 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 118.3161 calculate D2E/DX2 analytically ! ! A23 A(6,8,11) 129.5743 calculate D2E/DX2 analytically ! ! A24 A(6,8,14) 96.0875 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 112.9388 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 93.0852 calculate D2E/DX2 analytically ! ! A27 A(9,8,14) 89.1422 calculate D2E/DX2 analytically ! ! A28 A(10,8,11) 76.6247 calculate D2E/DX2 analytically ! ! A29 A(10,8,14) 117.0795 calculate D2E/DX2 analytically ! ! A30 A(11,8,14) 42.6008 calculate D2E/DX2 analytically ! ! A31 A(6,12,9) 46.4902 calculate D2E/DX2 analytically ! ! A32 A(6,12,10) 47.8528 calculate D2E/DX2 analytically ! ! A33 A(6,12,11) 125.8013 calculate D2E/DX2 analytically ! ! A34 A(6,12,13) 89.4003 calculate D2E/DX2 analytically ! ! A35 A(6,12,14) 88.7873 calculate D2E/DX2 analytically ! ! A36 A(8,12,13) 109.394 calculate D2E/DX2 analytically ! ! A37 A(9,12,10) 41.8412 calculate D2E/DX2 analytically ! ! A38 A(9,12,11) 86.1814 calculate D2E/DX2 analytically ! ! A39 A(9,12,13) 132.7627 calculate D2E/DX2 analytically ! ! A40 A(9,12,14) 82.7971 calculate D2E/DX2 analytically ! ! A41 A(10,12,11) 80.3174 calculate D2E/DX2 analytically ! ! A42 A(10,12,13) 99.0962 calculate D2E/DX2 analytically ! ! A43 A(10,12,14) 123.3029 calculate D2E/DX2 analytically ! ! A44 A(11,12,13) 117.3958 calculate D2E/DX2 analytically ! ! A45 A(11,12,14) 113.3623 calculate D2E/DX2 analytically ! ! A46 A(13,12,14) 117.6552 calculate D2E/DX2 analytically ! ! A47 A(1,13,12) 109.3761 calculate D2E/DX2 analytically ! ! A48 A(2,13,3) 41.8273 calculate D2E/DX2 analytically ! ! A49 A(2,13,4) 47.8424 calculate D2E/DX2 analytically ! ! A50 A(2,13,12) 99.0943 calculate D2E/DX2 analytically ! ! A51 A(2,13,15) 123.2752 calculate D2E/DX2 analytically ! ! A52 A(2,13,16) 80.3055 calculate D2E/DX2 analytically ! ! A53 A(3,13,4) 46.4769 calculate D2E/DX2 analytically ! ! A54 A(3,13,12) 132.7323 calculate D2E/DX2 analytically ! ! A55 A(3,13,15) 82.7785 calculate D2E/DX2 analytically ! ! A56 A(3,13,16) 86.1904 calculate D2E/DX2 analytically ! ! A57 A(4,13,12) 89.3761 calculate D2E/DX2 analytically ! ! A58 A(4,13,15) 88.7847 calculate D2E/DX2 analytically ! ! A59 A(4,13,16) 125.7871 calculate D2E/DX2 analytically ! ! A60 A(12,13,15) 117.6651 calculate D2E/DX2 analytically ! ! A61 A(12,13,16) 117.4058 calculate D2E/DX2 analytically ! ! A62 A(15,13,16) 113.3708 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 147.9627 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -44.3075 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 5.5032 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 173.233 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,5) -86.8044 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,6) 80.9254 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) -116.0952 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) 51.6346 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -167.6988 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.0115 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,12) -37.2276 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -0.0016 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 167.6856 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,12) 130.4695 calculate D2E/DX2 analytically ! ! D15 D(13,4,6,7) -130.4732 calculate D2E/DX2 analytically ! ! D16 D(13,4,6,8) 37.214 calculate D2E/DX2 analytically ! ! D17 D(13,4,6,12) -0.0021 calculate D2E/DX2 analytically ! ! D18 D(5,4,13,2) 130.6598 calculate D2E/DX2 analytically ! ! D19 D(5,4,13,3) 72.4235 calculate D2E/DX2 analytically ! ! D20 D(5,4,13,12) -126.4495 calculate D2E/DX2 analytically ! ! D21 D(5,4,13,15) -8.7609 calculate D2E/DX2 analytically ! ! D22 D(5,4,13,16) 109.522 calculate D2E/DX2 analytically ! ! D23 D(6,4,13,2) -102.8866 calculate D2E/DX2 analytically ! ! D24 D(6,4,13,3) -161.1228 calculate D2E/DX2 analytically ! ! D25 D(6,4,13,12) 0.0041 calculate D2E/DX2 analytically ! ! D26 D(6,4,13,15) 117.6928 calculate D2E/DX2 analytically ! ! D27 D(6,4,13,16) -124.0244 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) -173.2519 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) 44.3304 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,11) -51.6637 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,14) -80.9443 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) -5.5319 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -147.9497 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 116.0563 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,14) 86.7756 calculate D2E/DX2 analytically ! ! D36 D(4,6,12,9) 161.1169 calculate D2E/DX2 analytically ! ! D37 D(4,6,12,10) 102.8725 calculate D2E/DX2 analytically ! ! D38 D(4,6,12,11) 124.0471 calculate D2E/DX2 analytically ! ! D39 D(4,6,12,13) 0.0041 calculate D2E/DX2 analytically ! ! D40 D(4,6,12,14) -117.6738 calculate D2E/DX2 analytically ! ! D41 D(7,6,12,9) -72.4165 calculate D2E/DX2 analytically ! ! D42 D(7,6,12,10) -130.661 calculate D2E/DX2 analytically ! ! D43 D(7,6,12,11) -109.4864 calculate D2E/DX2 analytically ! ! D44 D(7,6,12,13) 126.4707 calculate D2E/DX2 analytically ! ! D45 D(7,6,12,14) 8.7927 calculate D2E/DX2 analytically ! ! D46 D(6,12,13,1) 21.6149 calculate D2E/DX2 analytically ! ! D47 D(6,12,13,2) 47.037 calculate D2E/DX2 analytically ! ! D48 D(6,12,13,3) 18.6196 calculate D2E/DX2 analytically ! ! D49 D(6,12,13,4) -0.002 calculate D2E/DX2 analytically ! ! D50 D(6,12,13,15) -88.3025 calculate D2E/DX2 analytically ! ! D51 D(6,12,13,16) 130.7734 calculate D2E/DX2 analytically ! ! D52 D(8,12,13,1) -0.0164 calculate D2E/DX2 analytically ! ! D53 D(8,12,13,2) 25.4057 calculate D2E/DX2 analytically ! ! D54 D(8,12,13,3) -3.0116 calculate D2E/DX2 analytically ! ! D55 D(8,12,13,4) -21.6333 calculate D2E/DX2 analytically ! ! D56 D(8,12,13,15) -109.9338 calculate D2E/DX2 analytically ! ! D57 D(8,12,13,16) 109.1421 calculate D2E/DX2 analytically ! ! D58 D(9,12,13,1) 2.9655 calculate D2E/DX2 analytically ! ! D59 D(9,12,13,2) 28.3876 calculate D2E/DX2 analytically ! ! D60 D(9,12,13,3) -0.0297 calculate D2E/DX2 analytically ! ! D61 D(9,12,13,4) -18.6514 calculate D2E/DX2 analytically ! ! D62 D(9,12,13,15) -106.9519 calculate D2E/DX2 analytically ! ! D63 D(9,12,13,16) 112.124 calculate D2E/DX2 analytically ! ! D64 D(10,12,13,1) -25.4401 calculate D2E/DX2 analytically ! ! D65 D(10,12,13,2) -0.0179 calculate D2E/DX2 analytically ! ! D66 D(10,12,13,3) -28.4353 calculate D2E/DX2 analytically ! ! D67 D(10,12,13,4) -47.0569 calculate D2E/DX2 analytically ! ! D68 D(10,12,13,15) -135.3574 calculate D2E/DX2 analytically ! ! D69 D(10,12,13,16) 83.7185 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,1) -109.1897 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,2) -83.7676 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,3) -112.1849 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,4) -130.8066 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,15) 140.8929 calculate D2E/DX2 analytically ! ! D75 D(11,12,13,16) -0.0312 calculate D2E/DX2 analytically ! ! D76 D(14,12,13,1) 109.9313 calculate D2E/DX2 analytically ! ! D77 D(14,12,13,2) 135.3534 calculate D2E/DX2 analytically ! ! D78 D(14,12,13,3) 106.9361 calculate D2E/DX2 analytically ! ! D79 D(14,12,13,4) 88.3145 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,15) 0.0139 calculate D2E/DX2 analytically ! ! D81 D(14,12,13,16) -140.9102 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000859 -0.017233 -0.030361 2 1 0 0.029885 0.068861 1.053341 3 1 0 0.981742 0.065981 -0.490638 4 6 0 -1.116257 0.532823 -0.719383 5 1 0 -0.967388 0.935855 -1.719959 6 6 0 -2.398653 0.341012 -0.260926 7 1 0 -3.235476 0.596633 -0.909096 8 6 0 -2.651330 -0.413926 0.917127 9 1 0 -3.685164 -0.631980 1.177787 10 1 0 -2.022843 -0.238223 1.787142 11 1 0 -1.870530 -2.703373 1.537583 12 6 0 -1.752422 -2.294326 0.536385 13 6 0 -0.413540 -2.094602 0.058050 14 1 0 -2.490227 -2.664254 -0.169877 15 1 0 -0.210843 -2.323978 -0.984199 16 1 0 0.402155 -2.363824 0.725734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087551 0.000000 3 H 1.088248 1.813812 0.000000 4 C 1.421768 2.161355 2.161450 0.000000 5 H 2.167324 3.072039 2.463131 1.088921 0.000000 6 C 2.435347 2.774736 3.399335 1.375323 2.128646 7 H 3.407603 3.846074 4.271022 2.128651 2.432447 8 C 2.842551 2.727737 3.925726 2.435353 3.407608 9 H 3.925766 3.782625 5.005077 3.399309 4.270989 10 H 2.727742 2.201467 3.782638 2.774721 3.846063 11 H 3.628976 3.395784 4.463010 4.016937 4.967014 12 C 2.928195 3.004749 3.755193 3.158232 4.017641 13 C 2.119808 2.422355 2.629826 2.828705 3.556927 14 H 3.636364 3.913713 4.428503 3.522932 4.205066 15 H 2.504990 3.152016 2.716204 3.008524 3.426400 16 H 2.498118 2.482715 2.778387 3.575542 4.329543 6 7 8 9 10 6 C 0.000000 7 H 1.088917 0.000000 8 C 1.421824 2.167382 0.000000 9 H 2.161416 2.463086 1.088257 0.000000 10 H 2.161325 3.071997 1.087563 1.813744 0.000000 11 H 3.575167 4.328897 2.497235 2.777231 2.482426 12 C 2.828130 3.556193 2.118703 2.628741 2.421793 13 C 3.158264 4.017642 2.927523 3.754544 3.004290 14 H 3.008038 3.425671 2.504298 2.715549 3.151824 15 H 3.523040 4.205237 3.635838 4.428087 3.913317 16 H 4.016735 4.966824 3.628017 4.462041 3.394905 11 12 13 14 15 11 H 0.000000 12 C 1.087964 0.000000 13 C 2.163895 1.435723 0.000000 14 H 1.816858 1.086282 2.165430 0.000000 15 H 3.042678 2.165531 1.086270 2.444280 0.000000 16 H 2.437107 2.163998 1.087953 3.042738 1.816928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371634 -1.421122 0.476799 2 1 0 0.159705 -1.100879 1.494295 3 1 0 0.341818 -2.502390 0.357407 4 6 0 1.327862 -0.686353 -0.276307 5 1 0 1.933954 -1.214169 -1.011025 6 6 0 1.326336 0.688969 -0.276178 7 1 0 1.931271 1.218276 -1.010772 8 6 0 0.368256 1.421427 0.476931 9 1 0 0.336340 2.502685 0.357906 10 1 0 0.157227 1.100587 1.494439 11 1 0 -2.120304 1.216747 0.513724 12 6 0 -1.501251 0.716582 -0.228081 13 6 0 -1.500243 -0.719141 -0.228102 14 1 0 -1.489698 1.220802 -1.190181 15 1 0 -1.487749 -1.223477 -1.190117 16 1 0 -2.118127 -1.220359 0.513949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3961961 3.6198416 2.3273085 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3502759928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. SCF Done: E(RB3LYP) = -234.551054576 A.U. after 1 cycles Convg = 0.1928D-08 -V/T = 2.0111 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 6.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D+01 6.64D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.34D-02 5.61D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-04 1.73D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.09D-08 5.13D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.05D-11 1.17D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-14 2.69D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 69.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18934 -10.18932 -10.18845 -10.18804 -10.17339 Alpha occ. eigenvalues -- -10.17275 -0.79930 -0.73494 -0.70494 -0.61821 Alpha occ. eigenvalues -- -0.57725 -0.51069 -0.48190 -0.45557 -0.41268 Alpha occ. eigenvalues -- -0.39521 -0.39319 -0.36044 -0.35544 -0.33555 Alpha occ. eigenvalues -- -0.33363 -0.23048 -0.21697 Alpha virt. eigenvalues -- 0.00803 0.01476 0.09769 0.11367 0.13419 Alpha virt. eigenvalues -- 0.14150 0.14860 0.15125 0.17576 0.20334 Alpha virt. eigenvalues -- 0.20674 0.23980 0.25029 0.27626 0.30406 Alpha virt. eigenvalues -- 0.37000 0.41152 0.47942 0.49826 0.52277 Alpha virt. eigenvalues -- 0.55801 0.58012 0.58560 0.61593 0.62167 Alpha virt. eigenvalues -- 0.64041 0.66217 0.68054 0.69455 0.74191 Alpha virt. eigenvalues -- 0.74875 0.81406 0.83202 0.85781 0.86208 Alpha virt. eigenvalues -- 0.86682 0.88025 0.89249 0.93790 0.94885 Alpha virt. eigenvalues -- 0.96076 0.98052 0.98816 1.03561 1.08117 Alpha virt. eigenvalues -- 1.13870 1.15094 1.24353 1.30841 1.39610 Alpha virt. eigenvalues -- 1.40266 1.49079 1.53452 1.60883 1.62259 Alpha virt. eigenvalues -- 1.74859 1.77903 1.83588 1.91358 1.92001 Alpha virt. eigenvalues -- 1.97930 2.01672 2.02966 2.04314 2.06474 Alpha virt. eigenvalues -- 2.09197 2.16105 2.18528 2.19205 2.24434 Alpha virt. eigenvalues -- 2.25676 2.28632 2.39724 2.48862 2.57986 Alpha virt. eigenvalues -- 2.58228 2.60539 2.61293 2.66748 2.85622 Alpha virt. eigenvalues -- 3.02168 4.11259 4.22545 4.27825 4.28757 Alpha virt. eigenvalues -- 4.44690 4.55299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091032 0.369771 0.361814 0.496545 -0.059342 -0.045279 2 H 0.369771 0.570085 -0.041473 -0.030611 0.004982 -0.012419 3 H 0.361814 -0.041473 0.578803 -0.028453 -0.006706 0.005673 4 C 0.496545 -0.030611 -0.028453 4.808700 0.370298 0.609514 5 H -0.059342 0.004982 -0.006706 0.370298 0.615428 -0.044767 6 C -0.045279 -0.012419 0.005673 0.609514 -0.044767 4.808893 7 H 0.006601 -0.000046 -0.000151 -0.044759 -0.008677 0.370300 8 C -0.031442 0.005094 0.000491 -0.045274 0.006601 0.496493 9 H 0.000492 -0.000079 -0.000011 0.005674 -0.000151 -0.028458 10 H 0.005093 0.005605 -0.000079 -0.012419 -0.000046 -0.030607 11 H 0.001296 0.000514 -0.000040 0.000680 0.000007 0.000675 12 C -0.018239 -0.006362 0.001284 -0.026039 -0.000121 -0.017120 13 C 0.181631 -0.019890 -0.009739 -0.017053 0.001419 -0.026069 14 H 0.001173 0.000004 -0.000041 0.000932 0.000006 -0.002879 15 H -0.013445 0.001405 -0.000820 -0.002873 0.000308 0.000933 16 H -0.013284 -0.002306 0.000538 0.000672 -0.000056 0.000680 7 8 9 10 11 12 1 C 0.006601 -0.031442 0.000492 0.005093 0.001296 -0.018239 2 H -0.000046 0.005094 -0.000079 0.005605 0.000514 -0.006362 3 H -0.000151 0.000491 -0.000011 -0.000079 -0.000040 0.001284 4 C -0.044759 -0.045274 0.005674 -0.012419 0.000680 -0.026039 5 H -0.008677 0.006601 -0.000151 -0.000046 0.000007 -0.000121 6 C 0.370300 0.496493 -0.028458 -0.030607 0.000675 -0.017120 7 H 0.615419 -0.059339 -0.006708 0.004982 -0.000056 0.001419 8 C -0.059339 5.091010 0.361800 0.369775 -0.013319 0.181780 9 H -0.006708 0.361800 0.578844 -0.041471 0.000538 -0.009766 10 H 0.004982 0.369775 -0.041471 0.570127 -0.002312 -0.019937 11 H -0.000056 -0.013319 0.000538 -0.002312 0.575420 0.372259 12 C 0.001419 0.181780 -0.009766 -0.019937 0.372259 5.046138 13 C -0.000121 -0.018279 0.001288 -0.006373 -0.037243 0.481022 14 H 0.000309 -0.013485 -0.000823 0.001410 -0.040780 0.380079 15 H 0.000006 0.001174 -0.000041 0.000003 0.004654 -0.035075 16 H 0.000007 0.001296 -0.000041 0.000516 -0.008177 -0.037249 13 14 15 16 1 C 0.181631 0.001173 -0.013445 -0.013284 2 H -0.019890 0.000004 0.001405 -0.002306 3 H -0.009739 -0.000041 -0.000820 0.000538 4 C -0.017053 0.000932 -0.002873 0.000672 5 H 0.001419 0.000006 0.000308 -0.000056 6 C -0.026069 -0.002879 0.000933 0.000680 7 H -0.000121 0.000309 0.000006 0.000007 8 C -0.018279 -0.013485 0.001174 0.001296 9 H 0.001288 -0.000823 -0.000041 -0.000041 10 H -0.006373 0.001410 0.000003 0.000516 11 H -0.037243 -0.040780 0.004654 -0.008177 12 C 0.481022 0.380079 -0.035075 -0.037249 13 C 5.046224 -0.035075 0.380081 0.372269 14 H -0.035075 0.560016 -0.008197 0.004655 15 H 0.380081 -0.008197 0.559970 -0.040782 16 H 0.372269 0.004655 -0.040782 0.575393 Mulliken atomic charges: 1 1 C -0.334417 2 H 0.155727 3 H 0.138912 4 C -0.085535 5 H 0.120815 6 C -0.085564 7 H 0.120812 8 C -0.334378 9 H 0.138911 10 H 0.155732 11 H 0.145885 12 C -0.294073 13 C -0.294091 14 H 0.152696 15 H 0.152699 16 H 0.145870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039778 4 C 0.035280 6 C 0.035247 8 C -0.039735 12 C 0.004508 13 C 0.004478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.102858 2 H -0.018411 3 H -0.018521 4 C -0.054227 5 H 0.003152 6 C -0.054469 7 H 0.003169 8 C 0.103039 9 H -0.018522 10 H -0.018459 11 H -0.021940 12 C 0.034728 13 C 0.034724 14 H -0.027599 15 H -0.027562 16 H -0.021962 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065926 2 H 0.000000 3 H 0.000000 4 C -0.051074 5 H 0.000000 6 C -0.051300 7 H 0.000000 8 C 0.066058 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.014811 13 C -0.014799 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 602.7110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5110 Y= -0.0001 Z= -0.0130 Tot= 0.5112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5313 YY= -36.1047 ZZ= -36.9960 XY= -0.0040 XZ= -1.9759 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9873 YY= 1.4393 ZZ= 0.5480 XY= -0.0040 XZ= -1.9759 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7036 YYY= -0.0009 ZZZ= 0.4947 XYY= -0.0746 XXY= -0.0015 XXZ= -2.2996 XZZ= -1.1513 YZZ= -0.0016 YYZ= -1.2436 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0055 YYYY= -315.1157 ZZZZ= -101.3869 XXXY= -0.0199 XXXZ= -14.8932 YYYX= -0.0170 YYYZ= -0.0082 ZZZX= -1.0594 ZZZY= -0.0019 XXYY= -118.7787 XXZZ= -80.1327 YYZZ= -71.7396 XXYZ= -0.0059 YYXZ= -3.4539 ZZXY= 0.0015 N-N= 2.253502759928D+02 E-N=-9.926934027368D+02 KE= 2.319703071738D+02 Exact polarizability: 78.240 -0.004 78.375 -4.118 -0.006 50.519 Approx polarizability: 134.017 0.001 128.925 -4.516 -0.011 73.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -620.4986 -0.0008 -0.0002 0.0008 23.2447 75.0976 Low frequencies --- 94.7711 120.1070 189.0005 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -620.4982 111.3870 188.0156 Red. masses -- 7.7329 4.1773 2.1260 Frc consts -- 1.7542 0.0305 0.0443 IR Inten -- 0.3466 1.1643 0.0277 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.10 0.10 -0.25 0.14 -0.04 0.06 -0.02 0.09 2 1 -0.18 0.10 -0.09 -0.13 0.15 -0.01 -0.07 0.08 0.03 3 1 0.18 -0.08 0.08 -0.25 0.13 0.04 0.07 -0.03 0.17 4 6 0.00 -0.06 0.04 -0.08 0.01 0.01 0.03 -0.04 0.06 5 1 -0.18 0.03 -0.18 -0.13 -0.07 0.03 0.07 -0.07 0.11 6 6 0.00 0.06 0.04 0.08 0.01 -0.01 -0.03 -0.04 -0.06 7 1 -0.18 -0.03 -0.18 0.13 -0.07 -0.03 -0.07 -0.07 -0.11 8 6 0.35 0.10 0.10 0.25 0.14 0.04 -0.06 -0.02 -0.09 9 1 0.18 0.08 0.08 0.25 0.13 -0.04 -0.07 -0.03 -0.17 10 1 -0.18 -0.10 -0.09 0.13 0.15 0.01 0.07 0.08 -0.03 11 1 0.09 0.07 0.08 -0.10 -0.29 0.22 0.05 -0.17 0.38 12 6 -0.35 -0.13 -0.13 -0.18 -0.14 0.05 -0.01 0.05 0.17 13 6 -0.35 0.13 -0.13 0.18 -0.14 -0.05 0.01 0.05 -0.17 14 1 0.09 0.07 -0.01 -0.23 0.00 0.14 -0.23 0.27 0.29 15 1 0.09 -0.07 -0.01 0.23 0.00 -0.14 0.23 0.27 -0.29 16 1 0.09 -0.07 0.08 0.10 -0.29 -0.22 -0.05 -0.17 -0.38 4 5 6 A A A Frequencies -- 296.8738 389.0409 452.0798 Red. masses -- 2.3916 2.4466 3.5012 Frc consts -- 0.1242 0.2182 0.4216 IR Inten -- 0.0092 0.6123 0.6438 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.15 -0.03 0.21 0.00 -0.05 0.05 -0.01 2 1 0.09 0.24 0.11 -0.03 0.46 -0.08 -0.25 0.20 -0.10 3 1 0.02 0.05 0.32 -0.04 0.18 0.30 0.13 0.03 0.16 4 6 -0.12 0.00 -0.09 0.12 0.00 -0.03 -0.06 0.08 0.00 5 1 -0.31 -0.03 -0.22 0.21 -0.11 0.12 -0.05 0.04 0.03 6 6 -0.12 0.00 -0.09 0.12 0.00 -0.03 0.06 0.08 0.00 7 1 -0.31 0.03 -0.22 0.21 0.11 0.12 0.05 0.04 -0.03 8 6 0.03 -0.07 0.15 -0.03 -0.21 0.00 0.05 0.05 0.01 9 1 0.02 -0.05 0.32 -0.04 -0.18 0.30 -0.13 0.03 -0.16 10 1 0.09 -0.24 0.11 -0.03 -0.46 -0.08 0.25 0.20 0.10 11 1 -0.03 0.00 -0.17 -0.01 0.01 0.06 0.27 -0.07 0.05 12 6 0.09 0.00 -0.06 -0.09 0.00 0.00 0.27 -0.14 0.09 13 6 0.09 0.00 -0.06 -0.09 0.00 0.00 -0.27 -0.14 -0.09 14 1 0.27 0.00 -0.05 -0.15 0.01 0.01 0.35 -0.10 0.11 15 1 0.27 0.00 -0.05 -0.15 -0.01 0.01 -0.35 -0.10 -0.11 16 1 -0.03 0.00 -0.17 -0.01 -0.01 0.06 -0.27 -0.07 -0.05 7 8 9 A A A Frequencies -- 512.7794 615.3963 688.0744 Red. masses -- 2.3962 1.9995 1.1576 Frc consts -- 0.3712 0.4462 0.3229 IR Inten -- 1.9241 1.9121 3.1235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.06 0.01 0.06 -0.09 0.00 -0.01 0.00 2 1 -0.28 -0.26 -0.03 -0.04 0.44 -0.22 -0.14 0.08 -0.06 3 1 0.06 -0.01 -0.23 -0.07 0.02 0.31 0.02 -0.02 0.09 4 6 0.12 0.04 0.20 0.14 -0.10 -0.05 -0.03 0.00 0.02 5 1 0.28 -0.01 0.37 0.29 -0.01 0.01 -0.09 0.02 -0.04 6 6 -0.12 0.04 -0.19 -0.14 -0.10 0.05 -0.03 0.00 0.02 7 1 -0.28 -0.01 -0.37 -0.29 -0.01 -0.01 -0.09 -0.02 -0.04 8 6 0.08 -0.03 0.06 -0.01 0.06 0.09 0.00 0.01 0.00 9 1 -0.06 -0.01 0.23 0.07 0.02 -0.31 0.01 0.02 0.08 10 1 0.28 -0.26 0.03 0.04 0.44 0.22 -0.14 -0.08 -0.06 11 1 0.01 0.05 -0.04 -0.07 0.02 -0.07 0.39 -0.14 0.32 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 -0.05 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.01 -0.05 14 1 0.11 0.00 -0.01 0.13 0.00 0.00 -0.39 0.14 0.02 15 1 -0.11 0.00 0.01 -0.13 0.00 0.00 -0.39 -0.14 0.02 16 1 -0.01 0.05 0.04 0.07 0.02 0.07 0.39 0.14 0.32 10 11 12 A A A Frequencies -- 733.1971 824.3028 848.4673 Red. masses -- 1.2951 1.4618 1.2683 Frc consts -- 0.4102 0.5852 0.5379 IR Inten -- 23.7885 1.8043 1.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.00 0.07 0.02 0.00 0.00 0.06 2 1 -0.05 0.12 -0.07 0.32 -0.13 0.15 0.35 -0.19 0.20 3 1 0.26 -0.11 0.27 -0.37 0.11 -0.26 0.13 0.00 -0.03 4 6 -0.07 0.00 -0.06 0.10 -0.03 0.02 0.04 0.02 -0.02 5 1 0.41 -0.04 0.37 -0.07 0.03 -0.17 0.02 -0.01 -0.02 6 6 -0.07 0.00 -0.06 -0.10 -0.03 -0.02 0.04 -0.02 -0.02 7 1 0.41 0.04 0.37 0.07 0.03 0.17 0.02 0.01 -0.02 8 6 0.02 0.07 0.00 0.00 0.07 -0.02 0.00 0.00 0.06 9 1 0.26 0.11 0.27 0.37 0.11 0.26 0.13 0.00 -0.03 10 1 -0.05 -0.12 -0.07 -0.32 -0.13 -0.15 0.35 0.20 0.20 11 1 -0.06 -0.02 -0.02 0.23 -0.02 0.13 -0.25 -0.26 -0.01 12 6 0.01 0.02 0.01 0.06 -0.03 -0.01 -0.03 0.06 -0.05 13 6 0.01 -0.02 0.01 -0.06 -0.03 0.01 -0.03 -0.06 -0.05 14 1 -0.04 -0.01 -0.01 -0.13 -0.01 0.01 -0.33 0.18 0.00 15 1 -0.04 0.01 -0.01 0.13 -0.01 -0.01 -0.33 -0.18 0.00 16 1 -0.06 0.02 -0.02 -0.23 -0.02 -0.13 -0.25 0.26 -0.01 13 14 15 A A A Frequencies -- 907.8791 929.5715 941.2059 Red. masses -- 1.2151 1.1943 1.1181 Frc consts -- 0.5901 0.6080 0.5836 IR Inten -- 7.0832 7.1226 4.0655 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.03 -0.03 -0.02 -0.03 -0.01 -0.04 -0.04 2 1 0.02 -0.14 0.08 0.09 0.03 -0.01 -0.12 0.16 -0.13 3 1 -0.23 0.10 -0.31 0.21 -0.05 0.14 -0.06 -0.06 0.16 4 6 -0.05 0.01 -0.03 -0.01 0.01 -0.03 0.03 -0.02 0.02 5 1 0.21 -0.09 0.25 0.20 0.03 0.13 -0.07 0.05 -0.12 6 6 -0.05 -0.01 -0.03 0.01 0.01 0.03 0.03 0.02 0.02 7 1 0.21 0.09 0.25 -0.20 0.03 -0.14 -0.07 -0.05 -0.12 8 6 0.02 -0.05 0.03 0.03 -0.02 0.03 -0.01 0.04 -0.04 9 1 -0.23 -0.10 -0.31 -0.21 -0.05 -0.14 -0.06 0.06 0.17 10 1 0.02 0.14 0.08 -0.09 0.02 0.01 -0.11 -0.17 -0.13 11 1 0.10 -0.15 0.14 0.45 0.07 0.25 -0.26 -0.36 0.03 12 6 0.00 -0.04 -0.02 0.00 0.00 -0.07 0.01 -0.01 0.01 13 6 0.00 0.04 -0.02 0.00 0.00 0.07 0.01 0.01 0.01 14 1 0.21 0.25 0.15 -0.28 0.06 -0.04 0.20 0.33 0.20 15 1 0.22 -0.25 0.15 0.28 0.05 0.05 0.20 -0.33 0.20 16 1 0.10 0.15 0.14 -0.46 0.08 -0.25 -0.25 0.36 0.04 16 17 18 A A A Frequencies -- 978.8551 992.3023 1006.9365 Red. masses -- 1.2101 1.4099 1.1733 Frc consts -- 0.6831 0.8180 0.7009 IR Inten -- 23.3897 1.4108 0.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 0.09 -0.05 0.00 -0.02 -0.03 2 1 -0.14 0.01 -0.03 -0.16 -0.11 -0.03 -0.29 0.12 -0.14 3 1 -0.27 0.05 -0.18 0.61 0.08 -0.13 -0.02 -0.03 0.07 4 6 -0.05 0.00 -0.05 -0.05 0.06 0.04 0.03 0.01 0.05 5 1 0.32 -0.08 0.31 -0.13 0.02 0.01 -0.29 0.07 -0.26 6 6 0.05 0.00 0.05 -0.05 -0.06 0.04 -0.03 0.01 -0.05 7 1 -0.32 -0.08 -0.31 -0.13 -0.02 0.02 0.29 0.07 0.26 8 6 -0.03 0.01 -0.01 0.02 -0.09 -0.05 0.00 -0.02 0.03 9 1 0.27 0.05 0.18 0.62 -0.08 -0.13 0.01 -0.03 -0.07 10 1 0.14 0.01 0.03 -0.15 0.11 -0.02 0.29 0.12 0.14 11 1 -0.16 -0.13 -0.07 -0.06 -0.07 0.00 -0.04 -0.10 -0.01 12 6 0.05 0.01 0.00 0.00 0.00 0.01 0.04 0.02 -0.03 13 6 -0.05 0.01 0.00 0.00 0.00 0.01 -0.04 0.02 0.03 14 1 -0.30 -0.12 -0.08 0.09 0.08 0.06 -0.42 -0.10 -0.11 15 1 0.30 -0.12 0.08 0.09 -0.08 0.06 0.42 -0.10 0.11 16 1 0.16 -0.13 0.07 -0.06 0.07 0.00 0.04 -0.10 0.01 19 20 21 A A A Frequencies -- 1054.1881 1059.6449 1107.0868 Red. masses -- 1.2696 1.1663 1.4954 Frc consts -- 0.8313 0.7716 1.0798 IR Inten -- 0.5432 3.5850 0.0492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.04 0.04 0.01 0.04 -0.06 -0.11 0.02 2 1 0.41 -0.09 0.11 -0.44 -0.06 -0.05 0.29 0.12 0.03 3 1 0.38 0.00 0.08 -0.08 0.04 -0.16 -0.36 -0.13 0.28 4 6 0.00 -0.03 0.02 0.01 -0.01 -0.03 0.00 0.08 0.02 5 1 0.01 -0.06 0.05 -0.04 -0.17 0.04 0.17 0.34 -0.04 6 6 0.00 -0.03 -0.02 0.01 0.01 -0.03 -0.01 0.08 -0.02 7 1 0.00 -0.07 -0.05 -0.04 0.17 0.04 -0.17 0.33 0.04 8 6 0.05 0.03 0.04 0.04 -0.01 0.04 0.06 -0.11 -0.02 9 1 -0.38 0.00 -0.07 -0.11 -0.04 -0.16 0.35 -0.13 -0.28 10 1 -0.37 -0.10 -0.10 -0.46 0.05 -0.06 -0.29 0.12 -0.03 11 1 -0.26 -0.13 -0.12 -0.27 -0.19 -0.12 -0.11 -0.03 -0.05 12 6 0.06 0.03 0.03 0.04 -0.02 0.02 0.01 0.01 0.02 13 6 -0.06 0.03 -0.03 0.04 0.02 0.02 -0.01 0.01 -0.02 14 1 -0.19 -0.10 -0.05 -0.26 -0.19 -0.07 -0.01 -0.03 0.00 15 1 0.21 -0.11 0.05 -0.24 0.18 -0.07 0.01 -0.03 0.00 16 1 0.28 -0.14 0.13 -0.25 0.18 -0.11 0.10 -0.03 0.05 22 23 24 A A A Frequencies -- 1109.7843 1191.3776 1238.5730 Red. masses -- 1.5484 2.0347 1.6503 Frc consts -- 1.1236 1.7016 1.4917 IR Inten -- 1.4700 0.5453 1.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.05 0.06 0.01 0.02 -0.07 0.01 0.09 2 1 0.26 0.20 -0.06 -0.29 0.07 -0.08 -0.31 -0.29 0.14 3 1 -0.20 0.06 -0.05 -0.19 0.04 -0.11 0.18 0.00 0.01 4 6 -0.08 0.05 0.06 -0.02 0.06 0.00 0.07 -0.02 -0.10 5 1 0.13 0.40 0.00 0.09 0.30 -0.08 0.21 0.31 -0.21 6 6 -0.08 -0.05 0.06 -0.02 -0.06 0.00 -0.07 -0.02 0.10 7 1 0.13 -0.40 0.00 0.09 -0.30 -0.08 -0.21 0.31 0.21 8 6 0.07 -0.03 -0.05 0.06 -0.01 0.02 0.07 0.01 -0.09 9 1 -0.20 -0.06 -0.05 -0.19 -0.04 -0.11 -0.18 0.00 -0.01 10 1 0.26 -0.20 -0.06 -0.29 -0.07 -0.08 0.31 -0.29 -0.14 11 1 -0.18 -0.17 -0.08 -0.04 0.30 -0.07 -0.02 0.12 -0.04 12 6 0.02 -0.05 0.01 -0.01 0.20 0.00 0.00 0.01 0.04 13 6 0.02 0.05 0.01 0.00 -0.20 0.00 0.00 0.01 -0.04 14 1 -0.18 -0.19 -0.07 -0.05 0.32 0.05 -0.05 -0.17 -0.05 15 1 -0.17 0.19 -0.07 -0.05 -0.32 0.05 0.05 -0.17 0.05 16 1 -0.18 0.17 -0.08 -0.04 -0.30 -0.07 0.02 0.12 0.04 25 26 27 A A A Frequencies -- 1264.0367 1285.6456 1447.1007 Red. masses -- 1.3314 1.4004 1.2919 Frc consts -- 1.2533 1.3638 1.5939 IR Inten -- 0.0244 0.7049 0.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.06 0.00 0.06 0.00 -0.01 -0.02 2 1 0.08 0.07 -0.04 -0.22 -0.18 0.09 -0.06 -0.32 0.09 3 1 -0.04 0.00 -0.01 0.09 -0.01 0.05 -0.15 -0.06 0.37 4 6 -0.02 0.00 0.02 0.05 0.04 -0.06 0.06 0.07 -0.06 5 1 -0.06 -0.09 0.05 0.25 0.49 -0.22 -0.16 -0.42 0.11 6 6 0.02 0.00 -0.02 0.05 -0.04 -0.06 -0.06 0.07 0.06 7 1 0.06 -0.08 -0.05 0.25 -0.49 -0.22 0.16 -0.42 -0.11 8 6 -0.02 0.00 0.03 -0.06 0.00 0.06 0.00 -0.01 0.02 9 1 0.04 0.00 0.01 0.09 0.01 0.05 0.15 -0.06 -0.37 10 1 -0.08 0.07 0.04 -0.23 0.18 0.09 0.06 -0.32 -0.09 11 1 0.16 0.46 -0.04 0.07 -0.07 0.06 -0.01 0.00 -0.01 12 6 -0.04 0.00 0.11 -0.01 -0.06 0.00 0.01 0.00 0.00 13 6 0.04 0.00 -0.11 -0.01 0.06 0.00 -0.01 0.00 0.00 14 1 -0.10 -0.44 -0.13 0.08 -0.07 0.00 -0.02 0.00 0.00 15 1 0.10 -0.44 0.13 0.08 0.07 0.00 0.02 0.00 0.00 16 1 -0.16 0.46 0.05 0.07 0.07 0.06 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1494.5102 1533.7673 1542.8713 Red. masses -- 1.1002 1.2173 1.2676 Frc consts -- 1.4479 1.6873 1.7778 IR Inten -- 0.2303 5.2431 2.3135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.06 0.00 0.01 -0.01 2 1 0.00 0.00 0.00 0.07 0.45 -0.08 0.00 -0.07 0.02 3 1 0.00 0.00 0.00 0.21 0.02 -0.47 0.01 0.00 0.06 4 6 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 -0.03 0.00 5 1 -0.01 -0.01 0.00 0.06 0.06 -0.06 0.03 0.03 -0.01 6 6 0.00 0.00 0.00 0.01 0.05 -0.01 0.00 0.03 0.00 7 1 0.01 -0.01 0.00 0.06 -0.06 -0.06 0.03 -0.03 -0.01 8 6 0.00 0.00 0.00 -0.04 0.04 0.06 0.00 -0.01 -0.01 9 1 0.00 0.00 0.00 0.21 -0.02 -0.47 0.01 0.00 0.06 10 1 0.00 0.00 0.00 0.07 -0.45 -0.08 0.00 0.07 0.02 11 1 0.06 -0.36 0.33 0.00 0.03 -0.02 -0.05 0.34 -0.35 12 6 -0.02 0.06 0.00 0.00 -0.01 0.00 0.03 -0.10 0.01 13 6 0.02 0.06 0.00 0.00 0.01 0.00 0.03 0.10 0.01 14 1 0.25 -0.38 -0.22 -0.02 0.02 0.02 -0.26 0.34 0.23 15 1 -0.25 -0.38 0.22 -0.02 -0.02 0.02 -0.26 -0.34 0.23 16 1 -0.06 -0.37 -0.33 0.00 -0.03 -0.02 -0.05 -0.34 -0.35 31 32 33 A A A Frequencies -- 1555.6863 1608.6059 3141.0741 Red. masses -- 1.6987 4.3290 1.0562 Frc consts -- 2.4223 6.5999 6.1397 IR Inten -- 0.7543 0.3245 16.9325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.07 -0.03 -0.10 0.04 0.01 0.02 -0.03 2 1 0.08 0.42 -0.06 0.03 0.32 -0.09 -0.09 0.13 0.38 3 1 0.16 -0.03 -0.39 -0.09 -0.09 -0.08 -0.01 -0.35 -0.05 4 6 0.08 0.07 -0.07 0.07 0.36 -0.04 0.00 0.00 0.00 5 1 -0.09 -0.31 0.05 -0.28 -0.28 0.17 -0.03 0.03 0.04 6 6 -0.08 0.07 0.07 0.07 -0.36 -0.04 0.00 0.01 0.00 7 1 0.09 -0.31 -0.05 -0.28 0.28 0.17 -0.06 -0.05 0.07 8 6 0.07 -0.07 -0.07 -0.03 0.10 0.04 0.01 -0.03 -0.04 9 1 -0.16 -0.03 0.39 -0.09 0.09 -0.08 -0.02 0.52 -0.07 10 1 -0.08 0.42 0.06 0.03 -0.32 -0.09 -0.12 -0.19 0.55 11 1 -0.02 -0.01 -0.01 0.05 0.08 -0.06 0.11 -0.10 -0.15 12 6 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.09 0.09 -0.01 -0.07 0.14 15 1 0.01 0.00 0.00 0.00 -0.09 0.09 0.00 -0.02 -0.03 16 1 0.02 0.00 0.01 0.05 -0.08 -0.06 -0.03 -0.02 0.03 34 35 36 A A A Frequencies -- 3141.2537 3145.3065 3154.0710 Red. masses -- 1.0548 1.0546 1.0607 Frc consts -- 6.1321 6.1467 6.2170 IR Inten -- 2.5481 31.8530 14.3129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.00 0.00 2 1 0.09 -0.14 -0.41 0.08 -0.13 -0.36 -0.01 0.02 0.06 3 1 0.01 0.40 0.06 0.01 0.39 0.05 0.00 -0.08 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.05 -0.04 -0.06 0.07 -0.06 -0.08 -0.02 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.02 -0.02 0.03 -0.07 -0.06 0.08 -0.01 -0.01 0.02 8 6 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 9 1 -0.01 0.14 -0.02 -0.01 0.38 -0.05 0.00 0.08 -0.01 10 1 -0.03 -0.05 0.13 -0.08 -0.13 0.35 -0.01 -0.02 0.06 11 1 0.23 -0.18 -0.29 -0.19 0.15 0.24 -0.30 0.24 0.38 12 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 13 6 0.02 0.03 0.00 -0.01 -0.02 0.00 0.02 0.04 0.00 14 1 -0.01 -0.14 0.27 0.01 0.12 -0.24 0.02 0.20 -0.39 15 1 0.02 -0.15 -0.30 -0.01 0.12 0.24 0.02 -0.20 -0.39 16 1 -0.25 -0.21 0.32 0.18 0.15 -0.23 -0.30 -0.25 0.38 37 38 39 A A A Frequencies -- 3155.7856 3175.5591 3213.3997 Red. masses -- 1.0856 1.0954 1.1149 Frc consts -- 6.3698 6.5081 6.7830 IR Inten -- 9.1104 26.1606 6.8043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 2 1 0.04 -0.05 -0.16 -0.03 0.05 0.15 0.06 -0.08 -0.25 3 1 0.00 0.02 0.00 0.00 0.06 0.01 -0.01 -0.30 -0.03 4 6 0.03 -0.03 -0.04 -0.03 0.03 0.04 0.00 0.00 0.00 5 1 -0.38 0.33 0.46 0.38 -0.33 -0.46 0.04 -0.03 -0.04 6 6 -0.03 -0.03 0.04 -0.03 -0.03 0.04 0.00 0.00 0.00 7 1 0.38 0.33 -0.46 0.38 0.33 -0.46 -0.04 -0.03 0.05 8 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.03 9 1 0.00 0.01 0.00 0.00 -0.06 0.01 0.01 -0.34 0.04 10 1 -0.04 -0.05 0.16 -0.03 -0.05 0.15 -0.06 -0.09 0.27 11 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.19 -0.16 -0.23 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 14 1 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 0.21 -0.40 15 1 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.21 0.39 16 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.19 -0.15 0.22 40 41 42 A A A Frequencies -- 3215.2936 3217.9260 3238.0861 Red. masses -- 1.1140 1.1138 1.1155 Frc consts -- 6.7856 6.7954 6.8914 IR Inten -- 10.1076 19.0358 27.3047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 0.01 -0.04 -0.03 0.00 0.00 0.00 2 1 -0.09 0.13 0.41 -0.08 0.11 0.36 0.01 -0.01 -0.04 3 1 0.02 0.53 0.06 0.02 0.41 0.04 0.00 -0.04 0.00 4 6 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.09 0.07 0.10 -0.05 0.04 0.06 0.01 0.00 -0.01 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 -0.07 0.10 0.05 0.04 -0.06 0.01 0.00 -0.01 8 6 0.00 0.06 -0.04 0.00 -0.04 0.03 0.00 0.00 0.00 9 1 0.02 -0.52 0.06 -0.01 0.39 -0.04 0.00 0.04 0.00 10 1 -0.09 -0.13 0.41 0.08 0.11 -0.34 0.01 0.01 -0.04 11 1 0.01 -0.01 -0.01 0.15 -0.12 -0.18 0.25 -0.21 -0.30 12 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.00 0.07 13 6 0.00 0.00 0.01 0.01 0.00 -0.04 -0.02 0.00 0.07 14 1 0.00 0.02 -0.03 0.01 0.16 -0.30 0.01 0.26 -0.48 15 1 0.00 -0.04 -0.06 -0.01 0.16 0.30 0.01 -0.26 -0.48 16 1 0.03 0.02 -0.03 -0.15 -0.12 0.18 0.25 0.21 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.52336 498.56911 775.46282 X 0.99984 -0.00020 -0.01782 Y 0.00020 1.00000 -0.00002 Z 0.01782 0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21098 0.17372 0.11169 Rotational constants (GHZ): 4.39620 3.61984 2.32731 1 imaginary frequencies ignored. Zero-point vibrational energy 369089.8 (Joules/Mol) 88.21458 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.26 270.51 427.13 559.74 650.44 (Kelvin) 737.77 885.42 989.98 1054.91 1185.99 1220.75 1306.23 1337.44 1354.18 1408.35 1427.70 1448.76 1516.74 1524.59 1592.85 1596.73 1714.12 1782.03 1818.66 1849.75 2082.05 2150.26 2206.75 2219.84 2238.28 2314.42 4519.30 4519.56 4525.39 4538.00 4540.47 4568.92 4623.36 4626.08 4629.87 4658.88 Zero-point correction= 0.140579 (Hartree/Particle) Thermal correction to Energy= 0.146883 Thermal correction to Enthalpy= 0.147827 Thermal correction to Gibbs Free Energy= 0.110979 Sum of electronic and zero-point Energies= -234.410476 Sum of electronic and thermal Energies= -234.404172 Sum of electronic and thermal Enthalpies= -234.403228 Sum of electronic and thermal Free Energies= -234.440075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.170 24.174 77.553 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.565 Vibrational 90.393 18.212 11.859 Vibration 1 0.607 1.940 3.245 Vibration 2 0.633 1.856 2.247 Vibration 3 0.691 1.680 1.434 Vibration 4 0.757 1.494 1.004 Vibration 5 0.811 1.356 0.790 Vibration 6 0.868 1.222 0.627 Vibration 7 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.897848D-51 -51.046797 -117.539594 Total V=0 0.411969D+14 13.614864 31.349383 Vib (Bot) 0.215401D-63 -63.666753 -146.598116 Vib (Bot) 1 0.183819D+01 0.264391 0.608784 Vib (Bot) 2 0.106525D+01 0.027453 0.063212 Vib (Bot) 3 0.641721D+00 -0.192654 -0.443602 Vib (Bot) 4 0.461788D+00 -0.335558 -0.772650 Vib (Bot) 5 0.378689D+00 -0.421718 -0.971041 Vib (Bot) 6 0.316861D+00 -0.499131 -1.149291 Vib (Bot) 7 0.238790D+00 -0.621983 -1.432169 Vib (V=0) 0.988344D+01 0.994908 2.290861 Vib (V=0) 1 0.240498D+01 0.381112 0.877543 Vib (V=0) 2 0.167676D+01 0.224471 0.516863 Vib (V=0) 3 0.131351D+01 0.118435 0.272706 Vib (V=0) 4 0.118062D+01 0.072111 0.166042 Vib (V=0) 5 0.112722D+01 0.052009 0.119755 Vib (V=0) 6 0.109195D+01 0.038201 0.087962 Vib (V=0) 7 0.105409D+01 0.022880 0.052682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.142613D+06 5.154159 11.867889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005148170 -0.025800780 0.001063562 2 1 -0.000016474 0.000009707 0.000002096 3 1 0.000001395 0.000014841 -0.000008244 4 6 0.000077467 0.000004653 0.000020711 5 1 -0.000001815 0.000001598 -0.000010140 6 6 -0.000045466 -0.000013879 0.000064378 7 1 -0.000005445 0.000000815 -0.000008958 8 6 0.011161980 -0.023357047 -0.004770462 9 1 -0.000010166 0.000012774 -0.000004427 10 1 0.000010590 0.000014103 -0.000007815 11 1 0.000000355 -0.000039713 -0.000000578 12 6 -0.011084962 0.023356404 0.004732838 13 6 0.005067828 0.025778801 -0.001046226 14 1 -0.000024655 0.000026304 -0.000005697 15 1 0.000007821 0.000030416 -0.000017120 16 1 0.000009718 -0.000038996 -0.000003918 ------------------------------------------------------------------- Cartesian Forces: Max 0.025800780 RMS 0.007594345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007329150 RMS 0.001510592 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00041 0.00548 0.00674 0.00844 0.00872 Eigenvalues --- 0.01060 0.01073 0.01095 0.01282 0.01601 Eigenvalues --- 0.01771 0.01918 0.01970 0.02345 0.02779 Eigenvalues --- 0.03094 0.03331 0.04117 0.04131 0.05038 Eigenvalues --- 0.05367 0.05779 0.07359 0.07845 0.09234 Eigenvalues --- 0.10485 0.23879 0.24216 0.24739 0.25947 Eigenvalues --- 0.25994 0.26470 0.29085 0.29093 0.30548 Eigenvalues --- 0.32738 0.32880 0.35420 0.35536 0.49617 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 61.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031390 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 0.00061 0.00000 0.00001 0.00001 2.05518 R2 2.05649 0.00197 0.00000 0.00002 0.00002 2.05651 R3 2.68675 0.00093 0.00000 -0.00011 -0.00011 2.68664 R4 4.00586 -0.00733 0.00000 0.00000 0.00000 4.00586 R5 4.73375 -0.00412 0.00000 -0.00134 -0.00134 4.73240 R6 4.72076 -0.00398 0.00000 0.00130 0.00130 4.72206 R7 4.57759 -0.00360 0.00000 0.00039 0.00039 4.57797 R8 4.96965 -0.00344 0.00000 0.00029 0.00029 4.96994 R9 2.05776 0.00001 0.00000 0.00003 0.00003 2.05779 R10 2.59898 -0.00111 0.00000 0.00013 0.00013 2.59911 R11 5.34548 -0.00354 0.00000 -0.00030 -0.00030 5.34517 R12 2.05776 0.00001 0.00000 0.00003 0.00003 2.05779 R13 2.68686 0.00094 0.00000 -0.00011 -0.00011 2.68675 R14 5.34439 -0.00354 0.00000 -0.00027 -0.00027 5.34412 R15 2.05651 0.00197 0.00000 0.00002 0.00002 2.05653 R16 2.05520 0.00061 0.00000 0.00001 0.00001 2.05520 R17 4.71909 -0.00398 0.00000 0.00130 0.00130 4.72039 R18 4.00377 -0.00733 0.00000 0.00000 0.00000 4.00377 R19 4.73244 -0.00412 0.00000 -0.00139 -0.00139 4.73104 R20 4.96760 -0.00344 0.00000 0.00028 0.00028 4.96788 R21 4.57652 -0.00360 0.00000 0.00039 0.00039 4.57692 R22 2.05595 0.00181 0.00000 0.00006 0.00006 2.05601 R23 2.71312 0.00111 0.00000 -0.00014 -0.00014 2.71298 R24 2.05278 0.00154 0.00000 0.00001 0.00001 2.05279 R25 2.05275 0.00154 0.00000 0.00001 0.00001 2.05277 R26 2.05593 0.00181 0.00000 0.00006 0.00006 2.05599 A1 1.97130 -0.00023 0.00000 0.00010 0.00010 1.97139 A2 2.06515 -0.00053 0.00000 -0.00018 -0.00018 2.06496 A3 2.04283 0.00222 0.00000 0.00047 0.00047 2.04330 A4 1.33688 0.00091 0.00000 0.00057 0.00057 1.33744 A5 2.06439 -0.00159 0.00000 -0.00007 -0.00007 2.06432 A6 1.55585 0.00076 0.00000 0.00020 0.00020 1.55605 A7 1.62500 0.00097 0.00000 0.00003 0.00003 1.62503 A8 1.67696 0.00051 0.00000 -0.00039 -0.00039 1.67658 A9 2.26095 0.00190 0.00000 -0.00022 -0.00022 2.26073 A10 0.74331 0.00135 0.00000 0.00000 0.00000 0.74331 A11 2.07287 0.00092 0.00000 0.00007 0.00007 2.07294 A12 2.11297 -0.00103 0.00000 -0.00006 -0.00006 2.11291 A13 2.07761 0.00001 0.00000 -0.00005 -0.00005 2.07757 A14 2.16803 0.00046 0.00000 -0.00024 -0.00024 2.16779 A15 1.58128 0.00022 0.00000 -0.00003 -0.00003 1.58125 A16 2.07762 0.00001 0.00000 -0.00005 -0.00005 2.07758 A17 2.11291 -0.00103 0.00000 -0.00006 -0.00006 2.11285 A18 1.58167 0.00021 0.00000 -0.00002 -0.00002 1.58165 A19 2.07289 0.00092 0.00000 0.00007 0.00007 2.07296 A20 2.16779 0.00046 0.00000 -0.00023 -0.00023 2.16756 A21 2.06425 -0.00159 0.00000 -0.00007 -0.00007 2.06418 A22 2.06500 -0.00053 0.00000 -0.00019 -0.00019 2.06482 A23 2.26150 0.00190 0.00000 -0.00022 -0.00022 2.26128 A24 1.67704 0.00051 0.00000 -0.00033 -0.00033 1.67671 A25 1.97115 -0.00023 0.00000 0.00010 0.00010 1.97125 A26 1.62464 0.00097 0.00000 0.00006 0.00006 1.62471 A27 1.55582 0.00076 0.00000 0.00015 0.00015 1.55598 A28 1.33735 0.00091 0.00000 0.00053 0.00053 1.33788 A29 2.04342 0.00222 0.00000 0.00047 0.00047 2.04389 A30 0.74352 0.00135 0.00000 0.00000 0.00000 0.74353 A31 0.81141 0.00070 0.00000 -0.00003 -0.00003 0.81138 A32 0.83519 0.00080 0.00000 -0.00006 -0.00006 0.83513 A33 2.19565 0.00135 0.00000 0.00080 0.00080 2.19644 A34 1.56033 -0.00021 0.00000 0.00001 0.00001 1.56034 A35 1.54963 0.00041 0.00000 -0.00092 -0.00092 1.54871 A36 1.90929 -0.00015 0.00000 -0.00001 -0.00001 1.90927 A37 0.73027 0.00099 0.00000 -0.00002 -0.00002 0.73025 A38 1.50415 0.00081 0.00000 0.00054 0.00054 1.50469 A39 2.31715 0.00041 0.00000 -0.00005 -0.00005 2.31710 A40 1.44508 0.00059 0.00000 -0.00063 -0.00063 1.44445 A41 1.40180 0.00056 0.00000 0.00095 0.00095 1.40275 A42 1.72955 -0.00054 0.00000 -0.00009 -0.00009 1.72946 A43 2.15204 0.00151 0.00000 -0.00078 -0.00078 2.15126 A44 2.04894 -0.00081 0.00000 0.00005 0.00005 2.04899 A45 1.97854 0.00019 0.00000 -0.00008 -0.00008 1.97846 A46 2.05347 -0.00046 0.00000 0.00009 0.00009 2.05356 A47 1.90897 -0.00015 0.00000 -0.00002 -0.00002 1.90895 A48 0.73002 0.00099 0.00000 -0.00002 -0.00002 0.73000 A49 0.83501 0.00080 0.00000 -0.00005 -0.00005 0.83495 A50 1.72952 -0.00054 0.00000 -0.00015 -0.00015 1.72937 A51 2.15156 0.00151 0.00000 -0.00073 -0.00073 2.15082 A52 1.40160 0.00056 0.00000 0.00099 0.00099 1.40258 A53 0.81117 0.00070 0.00000 -0.00003 -0.00003 0.81115 A54 2.31662 0.00041 0.00000 -0.00006 -0.00006 2.31656 A55 1.44476 0.00059 0.00000 -0.00057 -0.00057 1.44419 A56 1.50431 0.00081 0.00000 0.00050 0.00050 1.50481 A57 1.55991 -0.00022 0.00000 0.00004 0.00004 1.55995 A58 1.54959 0.00041 0.00000 -0.00095 -0.00095 1.54864 A59 2.19540 0.00135 0.00000 0.00081 0.00081 2.19621 A60 2.05364 -0.00046 0.00000 0.00008 0.00008 2.05372 A61 2.04912 -0.00081 0.00000 0.00005 0.00005 2.04917 A62 1.97869 0.00019 0.00000 -0.00008 -0.00008 1.97861 D1 2.58244 -0.00182 0.00000 0.00026 0.00026 2.58269 D2 -0.77331 -0.00234 0.00000 0.00005 0.00005 -0.77326 D3 0.09605 0.00199 0.00000 0.00047 0.00047 0.09652 D4 3.02349 0.00147 0.00000 0.00027 0.00027 3.02375 D5 -1.51502 0.00105 0.00000 0.00046 0.00046 -1.51456 D6 1.41241 0.00053 0.00000 0.00026 0.00026 1.41267 D7 -2.02624 0.00022 0.00000 0.00077 0.00077 -2.02548 D8 0.90119 -0.00030 0.00000 0.00056 0.00056 0.90176 D9 -2.92690 0.00041 0.00000 0.00020 0.00020 -2.92670 D10 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D11 -0.64974 0.00115 0.00000 -0.00013 -0.00013 -0.64987 D12 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D13 2.92667 -0.00041 0.00000 -0.00018 -0.00018 2.92649 D14 2.27712 0.00074 0.00000 -0.00032 -0.00032 2.27681 D15 -2.27719 -0.00074 0.00000 0.00035 0.00035 -2.27684 D16 0.64951 -0.00115 0.00000 0.00016 0.00016 0.64967 D17 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D18 2.28044 0.00027 0.00000 0.00039 0.00039 2.28083 D19 1.26403 -0.00039 0.00000 0.00038 0.00038 1.26441 D20 -2.20696 -0.00043 0.00000 0.00016 0.00016 -2.20680 D21 -0.15291 -0.00089 0.00000 0.00026 0.00026 -0.15265 D22 1.91152 0.00018 0.00000 -0.00032 -0.00032 1.91120 D23 -1.79571 0.00071 0.00000 0.00018 0.00018 -1.79553 D24 -2.81212 0.00004 0.00000 0.00017 0.00017 -2.81195 D25 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D26 2.05413 -0.00046 0.00000 0.00005 0.00005 2.05418 D27 -2.16463 0.00061 0.00000 -0.00053 -0.00053 -2.16516 D28 -3.02382 -0.00147 0.00000 -0.00026 -0.00026 -3.02407 D29 0.77371 0.00234 0.00000 -0.00003 -0.00003 0.77368 D30 -0.90170 0.00030 0.00000 -0.00049 -0.00049 -0.90219 D31 -1.41274 -0.00053 0.00000 -0.00027 -0.00027 -1.41302 D32 -0.09655 -0.00199 0.00000 -0.00046 -0.00046 -0.09701 D33 -2.58221 0.00182 0.00000 -0.00023 -0.00023 -2.58244 D34 2.02556 -0.00022 0.00000 -0.00069 -0.00069 2.02487 D35 1.51452 -0.00105 0.00000 -0.00047 -0.00047 1.51405 D36 2.81202 -0.00004 0.00000 -0.00016 -0.00016 2.81186 D37 1.79546 -0.00071 0.00000 -0.00018 -0.00018 1.79529 D38 2.16503 -0.00061 0.00000 0.00040 0.00040 2.16543 D39 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D40 -2.05380 0.00046 0.00000 -0.00016 -0.00016 -2.05395 D41 -1.26391 0.00039 0.00000 -0.00036 -0.00036 -1.26427 D42 -2.28046 -0.00027 0.00000 -0.00038 -0.00038 -2.28084 D43 -1.91090 -0.00018 0.00000 0.00020 0.00020 -1.91069 D44 2.20733 0.00043 0.00000 -0.00025 -0.00025 2.20708 D45 0.15346 0.00089 0.00000 -0.00035 -0.00035 0.15311 D46 0.37725 0.00049 0.00000 0.00012 0.00012 0.37737 D47 0.82095 0.00086 0.00000 0.00000 0.00000 0.82095 D48 0.32497 0.00039 0.00000 0.00022 0.00022 0.32519 D49 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D50 -1.54117 -0.00037 0.00000 0.00108 0.00108 -1.54009 D51 2.28243 0.00114 0.00000 0.00105 0.00105 2.28347 D52 -0.00029 0.00000 0.00000 0.00007 0.00007 -0.00022 D53 0.44341 0.00037 0.00000 -0.00005 -0.00005 0.44337 D54 -0.05256 -0.00009 0.00000 0.00017 0.00017 -0.05240 D55 -0.37757 -0.00049 0.00000 -0.00003 -0.00003 -0.37760 D56 -1.91871 -0.00085 0.00000 0.00103 0.00103 -1.91768 D57 1.90489 0.00065 0.00000 0.00100 0.00100 1.90589 D58 0.05176 0.00009 0.00000 0.00003 0.00003 0.05179 D59 0.49546 0.00046 0.00000 -0.00008 -0.00008 0.49537 D60 -0.00052 0.00000 0.00000 0.00013 0.00013 -0.00039 D61 -0.32553 -0.00039 0.00000 -0.00006 -0.00006 -0.32559 D62 -1.86666 -0.00076 0.00000 0.00099 0.00099 -1.86567 D63 1.95693 0.00075 0.00000 0.00096 0.00096 1.95790 D64 -0.44401 -0.00037 0.00000 0.00016 0.00016 -0.44385 D65 -0.00031 0.00000 0.00000 0.00005 0.00005 -0.00027 D66 -0.49629 -0.00046 0.00000 0.00026 0.00026 -0.49603 D67 -0.82130 -0.00086 0.00000 0.00007 0.00007 -0.82123 D68 -2.36243 -0.00122 0.00000 0.00112 0.00112 -2.36131 D69 1.46116 0.00028 0.00000 0.00109 0.00109 1.46225 D70 -1.90572 -0.00065 0.00000 -0.00087 -0.00087 -1.90659 D71 -1.46202 -0.00028 0.00000 -0.00099 -0.00099 -1.46301 D72 -1.95800 -0.00075 0.00000 -0.00077 -0.00077 -1.95877 D73 -2.28301 -0.00114 0.00000 -0.00097 -0.00097 -2.28397 D74 2.45904 -0.00151 0.00000 0.00009 0.00009 2.45913 D75 -0.00054 0.00000 0.00000 0.00006 0.00006 -0.00049 D76 1.91866 0.00085 0.00000 -0.00092 -0.00092 1.91775 D77 2.36236 0.00122 0.00000 -0.00103 -0.00103 2.36133 D78 1.86639 0.00076 0.00000 -0.00082 -0.00082 1.86557 D79 1.54138 0.00037 0.00000 -0.00101 -0.00101 1.54037 D80 0.00024 0.00000 0.00000 0.00004 0.00004 0.00028 D81 -2.45935 0.00151 0.00000 0.00001 0.00001 -2.45933 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.459038D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.002 ! ! R3 R(1,4) 1.4218 -DE/DX = 0.0009 ! ! R4 R(1,13) 2.1198 -DE/DX = -0.0073 ! ! R5 R(1,15) 2.505 -DE/DX = -0.0041 ! ! R6 R(1,16) 2.4981 -DE/DX = -0.004 ! ! R7 R(2,13) 2.4224 -DE/DX = -0.0036 ! ! R8 R(3,13) 2.6298 -DE/DX = -0.0034 ! ! R9 R(4,5) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3753 -DE/DX = -0.0011 ! ! R11 R(4,13) 2.8287 -DE/DX = -0.0035 ! ! R12 R(6,7) 1.0889 -DE/DX = 0.0 ! ! R13 R(6,8) 1.4218 -DE/DX = 0.0009 ! ! R14 R(6,12) 2.8281 -DE/DX = -0.0035 ! ! R15 R(8,9) 1.0883 -DE/DX = 0.002 ! ! R16 R(8,10) 1.0876 -DE/DX = 0.0006 ! ! R17 R(8,11) 2.4972 -DE/DX = -0.004 ! ! R18 R(8,12) 2.1187 -DE/DX = -0.0073 ! ! R19 R(8,14) 2.5043 -DE/DX = -0.0041 ! ! R20 R(9,12) 2.6287 -DE/DX = -0.0034 ! ! R21 R(10,12) 2.4218 -DE/DX = -0.0036 ! ! R22 R(11,12) 1.088 -DE/DX = 0.0018 ! ! R23 R(12,13) 1.4357 -DE/DX = 0.0011 ! ! R24 R(12,14) 1.0863 -DE/DX = 0.0015 ! ! R25 R(13,15) 1.0863 -DE/DX = 0.0015 ! ! R26 R(13,16) 1.088 -DE/DX = 0.0018 ! ! A1 A(2,1,3) 112.9469 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 118.3241 -DE/DX = -0.0005 ! ! A3 A(2,1,15) 117.0453 -DE/DX = 0.0022 ! ! A4 A(2,1,16) 76.5973 -DE/DX = 0.0009 ! ! A5 A(3,1,4) 118.2811 -DE/DX = -0.0016 ! ! A6 A(3,1,15) 89.1435 -DE/DX = 0.0008 ! ! A7 A(3,1,16) 93.1055 -DE/DX = 0.001 ! ! A8 A(4,1,15) 96.0829 -DE/DX = 0.0005 ! ! A9 A(4,1,16) 129.543 -DE/DX = 0.0019 ! ! A10 A(15,1,16) 42.5885 -DE/DX = 0.0014 ! ! A11 A(1,4,5) 118.7668 -DE/DX = 0.0009 ! ! A12 A(1,4,6) 121.0645 -DE/DX = -0.001 ! ! A13 A(5,4,6) 119.0384 -DE/DX = 0.0 ! ! A14 A(5,4,13) 124.2192 -DE/DX = 0.0005 ! ! A15 A(6,4,13) 90.6005 -DE/DX = 0.0002 ! ! A16 A(4,6,7) 119.039 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.061 -DE/DX = -0.001 ! ! A18 A(4,6,12) 90.6231 -DE/DX = 0.0002 ! ! A19 A(7,6,8) 118.7677 -DE/DX = 0.0009 ! ! A20 A(7,6,12) 124.2052 -DE/DX = 0.0005 ! ! A21 A(6,8,9) 118.2728 -DE/DX = -0.0016 ! ! A22 A(6,8,10) 118.3161 -DE/DX = -0.0005 ! ! A23 A(6,8,11) 129.5743 -DE/DX = 0.0019 ! ! A24 A(6,8,14) 96.0875 -DE/DX = 0.0005 ! ! A25 A(9,8,10) 112.9388 -DE/DX = -0.0002 ! ! A26 A(9,8,11) 93.0852 -DE/DX = 0.001 ! ! A27 A(9,8,14) 89.1422 -DE/DX = 0.0008 ! ! A28 A(10,8,11) 76.6247 -DE/DX = 0.0009 ! ! A29 A(10,8,14) 117.0795 -DE/DX = 0.0022 ! ! A30 A(11,8,14) 42.6008 -DE/DX = 0.0014 ! ! A31 A(6,12,9) 46.4902 -DE/DX = 0.0007 ! ! A32 A(6,12,10) 47.8528 -DE/DX = 0.0008 ! ! A33 A(6,12,11) 125.8013 -DE/DX = 0.0014 ! ! A34 A(6,12,13) 89.4003 -DE/DX = -0.0002 ! ! A35 A(6,12,14) 88.7873 -DE/DX = 0.0004 ! ! A36 A(8,12,13) 109.394 -DE/DX = -0.0001 ! ! A37 A(9,12,10) 41.8412 -DE/DX = 0.001 ! ! A38 A(9,12,11) 86.1814 -DE/DX = 0.0008 ! ! A39 A(9,12,13) 132.7627 -DE/DX = 0.0004 ! ! A40 A(9,12,14) 82.7971 -DE/DX = 0.0006 ! ! A41 A(10,12,11) 80.3174 -DE/DX = 0.0006 ! ! A42 A(10,12,13) 99.0962 -DE/DX = -0.0005 ! ! A43 A(10,12,14) 123.3029 -DE/DX = 0.0015 ! ! A44 A(11,12,13) 117.3958 -DE/DX = -0.0008 ! ! A45 A(11,12,14) 113.3623 -DE/DX = 0.0002 ! ! A46 A(13,12,14) 117.6552 -DE/DX = -0.0005 ! ! A47 A(1,13,12) 109.3761 -DE/DX = -0.0001 ! ! A48 A(2,13,3) 41.8273 -DE/DX = 0.001 ! ! A49 A(2,13,4) 47.8424 -DE/DX = 0.0008 ! ! A50 A(2,13,12) 99.0943 -DE/DX = -0.0005 ! ! A51 A(2,13,15) 123.2752 -DE/DX = 0.0015 ! ! A52 A(2,13,16) 80.3055 -DE/DX = 0.0006 ! ! A53 A(3,13,4) 46.4769 -DE/DX = 0.0007 ! ! A54 A(3,13,12) 132.7323 -DE/DX = 0.0004 ! ! A55 A(3,13,15) 82.7785 -DE/DX = 0.0006 ! ! A56 A(3,13,16) 86.1904 -DE/DX = 0.0008 ! ! A57 A(4,13,12) 89.3761 -DE/DX = -0.0002 ! ! A58 A(4,13,15) 88.7847 -DE/DX = 0.0004 ! ! A59 A(4,13,16) 125.7871 -DE/DX = 0.0014 ! ! A60 A(12,13,15) 117.6651 -DE/DX = -0.0005 ! ! A61 A(12,13,16) 117.4058 -DE/DX = -0.0008 ! ! A62 A(15,13,16) 113.3708 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) 147.9627 -DE/DX = -0.0018 ! ! D2 D(2,1,4,6) -44.3075 -DE/DX = -0.0023 ! ! D3 D(3,1,4,5) 5.5032 -DE/DX = 0.002 ! ! D4 D(3,1,4,6) 173.233 -DE/DX = 0.0015 ! ! D5 D(15,1,4,5) -86.8044 -DE/DX = 0.001 ! ! D6 D(15,1,4,6) 80.9254 -DE/DX = 0.0005 ! ! D7 D(16,1,4,5) -116.0952 -DE/DX = 0.0002 ! ! D8 D(16,1,4,6) 51.6346 -DE/DX = -0.0003 ! ! D9 D(1,4,6,7) -167.6988 -DE/DX = 0.0004 ! ! D10 D(1,4,6,8) -0.0115 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -37.2276 -DE/DX = 0.0012 ! ! D12 D(5,4,6,7) -0.0016 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 167.6856 -DE/DX = -0.0004 ! ! D14 D(5,4,6,12) 130.4695 -DE/DX = 0.0007 ! ! D15 D(13,4,6,7) -130.4732 -DE/DX = -0.0007 ! ! D16 D(13,4,6,8) 37.214 -DE/DX = -0.0012 ! ! D17 D(13,4,6,12) -0.0021 -DE/DX = 0.0 ! ! D18 D(5,4,13,2) 130.6598 -DE/DX = 0.0003 ! ! D19 D(5,4,13,3) 72.4235 -DE/DX = -0.0004 ! ! D20 D(5,4,13,12) -126.4495 -DE/DX = -0.0004 ! ! D21 D(5,4,13,15) -8.7609 -DE/DX = -0.0009 ! ! D22 D(5,4,13,16) 109.522 -DE/DX = 0.0002 ! ! D23 D(6,4,13,2) -102.8866 -DE/DX = 0.0007 ! ! D24 D(6,4,13,3) -161.1228 -DE/DX = 0.0 ! ! D25 D(6,4,13,12) 0.0041 -DE/DX = 0.0 ! ! D26 D(6,4,13,15) 117.6928 -DE/DX = -0.0005 ! ! D27 D(6,4,13,16) -124.0244 -DE/DX = 0.0006 ! ! D28 D(4,6,8,9) -173.2519 -DE/DX = -0.0015 ! ! D29 D(4,6,8,10) 44.3304 -DE/DX = 0.0023 ! ! D30 D(4,6,8,11) -51.6637 -DE/DX = 0.0003 ! ! D31 D(4,6,8,14) -80.9443 -DE/DX = -0.0005 ! ! D32 D(7,6,8,9) -5.5319 -DE/DX = -0.002 ! ! D33 D(7,6,8,10) -147.9497 -DE/DX = 0.0018 ! ! D34 D(7,6,8,11) 116.0563 -DE/DX = -0.0002 ! ! D35 D(7,6,8,14) 86.7756 -DE/DX = -0.001 ! ! D36 D(4,6,12,9) 161.1169 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) 102.8725 -DE/DX = -0.0007 ! ! D38 D(4,6,12,11) 124.0471 -DE/DX = -0.0006 ! ! D39 D(4,6,12,13) 0.0041 -DE/DX = 0.0 ! ! D40 D(4,6,12,14) -117.6738 -DE/DX = 0.0005 ! ! D41 D(7,6,12,9) -72.4165 -DE/DX = 0.0004 ! ! D42 D(7,6,12,10) -130.661 -DE/DX = -0.0003 ! ! D43 D(7,6,12,11) -109.4864 -DE/DX = -0.0002 ! ! D44 D(7,6,12,13) 126.4707 -DE/DX = 0.0004 ! ! D45 D(7,6,12,14) 8.7927 -DE/DX = 0.0009 ! ! D46 D(6,12,13,1) 21.6149 -DE/DX = 0.0005 ! ! D47 D(6,12,13,2) 47.037 -DE/DX = 0.0009 ! ! D48 D(6,12,13,3) 18.6196 -DE/DX = 0.0004 ! ! D49 D(6,12,13,4) -0.002 -DE/DX = 0.0 ! ! D50 D(6,12,13,15) -88.3025 -DE/DX = -0.0004 ! ! D51 D(6,12,13,16) 130.7734 -DE/DX = 0.0011 ! ! D52 D(8,12,13,1) -0.0164 -DE/DX = 0.0 ! ! D53 D(8,12,13,2) 25.4057 -DE/DX = 0.0004 ! ! D54 D(8,12,13,3) -3.0116 -DE/DX = -0.0001 ! ! D55 D(8,12,13,4) -21.6333 -DE/DX = -0.0005 ! ! D56 D(8,12,13,15) -109.9338 -DE/DX = -0.0009 ! ! D57 D(8,12,13,16) 109.1421 -DE/DX = 0.0007 ! ! D58 D(9,12,13,1) 2.9655 -DE/DX = 0.0001 ! ! D59 D(9,12,13,2) 28.3876 -DE/DX = 0.0005 ! ! D60 D(9,12,13,3) -0.0297 -DE/DX = 0.0 ! ! D61 D(9,12,13,4) -18.6514 -DE/DX = -0.0004 ! ! D62 D(9,12,13,15) -106.9519 -DE/DX = -0.0008 ! ! D63 D(9,12,13,16) 112.124 -DE/DX = 0.0007 ! ! D64 D(10,12,13,1) -25.4401 -DE/DX = -0.0004 ! ! D65 D(10,12,13,2) -0.0179 -DE/DX = 0.0 ! ! D66 D(10,12,13,3) -28.4353 -DE/DX = -0.0005 ! ! D67 D(10,12,13,4) -47.0569 -DE/DX = -0.0009 ! ! D68 D(10,12,13,15) -135.3574 -DE/DX = -0.0012 ! ! D69 D(10,12,13,16) 83.7185 -DE/DX = 0.0003 ! ! D70 D(11,12,13,1) -109.1897 -DE/DX = -0.0007 ! ! D71 D(11,12,13,2) -83.7676 -DE/DX = -0.0003 ! ! D72 D(11,12,13,3) -112.1849 -DE/DX = -0.0007 ! ! D73 D(11,12,13,4) -130.8066 -DE/DX = -0.0011 ! ! D74 D(11,12,13,15) 140.8929 -DE/DX = -0.0015 ! ! D75 D(11,12,13,16) -0.0312 -DE/DX = 0.0 ! ! D76 D(14,12,13,1) 109.9313 -DE/DX = 0.0009 ! ! D77 D(14,12,13,2) 135.3534 -DE/DX = 0.0012 ! ! D78 D(14,12,13,3) 106.9361 -DE/DX = 0.0008 ! ! D79 D(14,12,13,4) 88.3145 -DE/DX = 0.0004 ! ! D80 D(14,12,13,15) 0.0139 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:27:44 2011.