Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67449/Gau-4247.inp -scrdir=/home/scan-user-1/run/67449/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3056039.cx1b/rwf -------------------------------------------------- # opt rb3lyp/6-31g(d) scrf=check geom=connectivity -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=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=1,70=2,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.10361 -1.22008 0.17693 H -1.112 -1.30011 1.26077 H -1.32932 -2.14691 -0.34419 C -1.42889 0.00003 -0.41147 H -1.61735 0.00012 -1.48619 C -1.10225 1.22019 0.177 H -1.11169 1.30016 1.26086 H -1.3283 2.14705 -0.34394 C 1.10352 -1.22015 0.17685 H 1.11201 -1.30008 1.2607 H 1.3291 -2.14705 -0.34421 C 1.42883 -0.00012 -0.41168 H 1.61715 -0.00012 -1.48642 C 1.10239 1.22012 0.17675 H 1.11205 1.30018 1.2606 H 1.32842 2.14691 -0.34431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.087 estimate D2E/DX2 ! ! R3 R(1,4) 1.3931 estimate D2E/DX2 ! ! R4 R(1,9) 2.2071 estimate D2E/DX2 ! ! R5 R(1,10) 2.4678 estimate D2E/DX2 ! ! R6 R(1,11) 2.655 estimate D2E/DX2 ! ! R7 R(2,9) 2.4678 estimate D2E/DX2 ! ! R8 R(3,9) 2.655 estimate D2E/DX2 ! ! R9 R(4,5) 1.0911 estimate D2E/DX2 ! ! R10 R(4,6) 1.3935 estimate D2E/DX2 ! ! R11 R(4,12) 2.8577 estimate D2E/DX2 ! ! R12 R(6,7) 1.0868 estimate D2E/DX2 ! ! R13 R(6,8) 1.087 estimate D2E/DX2 ! ! R14 R(6,14) 2.2046 estimate D2E/DX2 ! ! R15 R(6,15) 2.4665 estimate D2E/DX2 ! ! R16 R(6,16) 2.6531 estimate D2E/DX2 ! ! R17 R(7,14) 2.4666 estimate D2E/DX2 ! ! R18 R(8,14) 2.653 estimate D2E/DX2 ! ! R19 R(9,10) 1.0868 estimate D2E/DX2 ! ! R20 R(9,11) 1.087 estimate D2E/DX2 ! ! R21 R(9,12) 1.3931 estimate D2E/DX2 ! ! R22 R(12,13) 1.0911 estimate D2E/DX2 ! ! R23 R(12,14) 1.3935 estimate D2E/DX2 ! ! R24 R(14,15) 1.0868 estimate D2E/DX2 ! ! R25 R(14,16) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.4384 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.9406 estimate D2E/DX2 ! ! A3 A(2,1,10) 64.3153 estimate D2E/DX2 ! ! A4 A(2,1,11) 100.2016 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.7235 estimate D2E/DX2 ! ! A6 A(3,1,10) 111.6748 estimate D2E/DX2 ! ! A7 A(3,1,11) 78.3729 estimate D2E/DX2 ! ! A8 A(4,1,9) 103.5034 estimate D2E/DX2 ! ! A9 A(4,1,10) 115.0568 estimate D2E/DX2 ! ! A10 A(4,1,11) 115.9017 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.6024 estimate D2E/DX2 ! ! A12 A(1,4,5) 117.157 estimate D2E/DX2 ! ! A13 A(1,4,6) 122.2627 estimate D2E/DX2 ! ! A14 A(1,4,12) 76.4965 estimate D2E/DX2 ! ! A15 A(5,4,6) 117.1529 estimate D2E/DX2 ! ! A16 A(5,4,12) 99.9423 estimate D2E/DX2 ! ! A17 A(6,4,12) 76.4483 estimate D2E/DX2 ! ! A18 A(4,6,7) 118.9166 estimate D2E/DX2 ! ! A19 A(4,6,8) 119.7026 estimate D2E/DX2 ! ! A20 A(4,6,14) 103.5517 estimate D2E/DX2 ! ! A21 A(4,6,15) 115.1099 estimate D2E/DX2 ! ! A22 A(4,6,16) 115.9527 estimate D2E/DX2 ! ! A23 A(7,6,8) 114.4178 estimate D2E/DX2 ! ! A24 A(7,6,15) 64.3606 estimate D2E/DX2 ! ! A25 A(7,6,16) 100.2655 estimate D2E/DX2 ! ! A26 A(8,6,15) 111.6897 estimate D2E/DX2 ! ! A27 A(8,6,16) 78.3755 estimate D2E/DX2 ! ! A28 A(15,6,16) 41.6263 estimate D2E/DX2 ! ! A29 A(1,9,12) 103.5036 estimate D2E/DX2 ! ! A30 A(2,9,3) 41.6021 estimate D2E/DX2 ! ! A31 A(2,9,10) 64.3165 estimate D2E/DX2 ! ! A32 A(2,9,11) 111.6686 estimate D2E/DX2 ! ! A33 A(2,9,12) 115.0613 estimate D2E/DX2 ! ! A34 A(3,9,10) 100.2067 estimate D2E/DX2 ! ! A35 A(3,9,11) 78.3714 estimate D2E/DX2 ! ! A36 A(3,9,12) 115.898 estimate D2E/DX2 ! ! A37 A(10,9,11) 114.4386 estimate D2E/DX2 ! ! A38 A(10,9,12) 118.9398 estimate D2E/DX2 ! ! A39 A(11,9,12) 119.7243 estimate D2E/DX2 ! ! A40 A(4,12,9) 76.4965 estimate D2E/DX2 ! ! A41 A(4,12,13) 99.943 estimate D2E/DX2 ! ! A42 A(4,12,14) 76.4476 estimate D2E/DX2 ! ! A43 A(9,12,13) 117.1571 estimate D2E/DX2 ! ! A44 A(9,12,14) 122.2624 estimate D2E/DX2 ! ! A45 A(13,12,14) 117.1531 estimate D2E/DX2 ! ! A46 A(6,14,12) 103.5525 estimate D2E/DX2 ! ! A47 A(7,14,8) 41.6264 estimate D2E/DX2 ! ! A48 A(7,14,12) 115.1063 estimate D2E/DX2 ! ! A49 A(7,14,15) 64.3591 estimate D2E/DX2 ! ! A50 A(7,14,16) 111.6955 estimate D2E/DX2 ! ! A51 A(8,14,12) 115.957 estimate D2E/DX2 ! ! A52 A(8,14,15) 100.2603 estimate D2E/DX2 ! ! A53 A(8,14,16) 78.377 estimate D2E/DX2 ! ! A54 A(12,14,15) 118.9171 estimate D2E/DX2 ! ! A55 A(12,14,16) 119.7019 estimate D2E/DX2 ! ! A56 A(15,14,16) 114.4176 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -167.4594 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 34.046 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 98.1603 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -18.1344 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -176.629 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -112.5147 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 94.3828 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -64.1118 estimate D2E/DX2 ! ! D9 D(9,1,4,12) 0.0025 estimate D2E/DX2 ! ! D10 D(10,1,4,5) 119.2911 estimate D2E/DX2 ! ! D11 D(10,1,4,6) -39.2036 estimate D2E/DX2 ! ! D12 D(10,1,4,12) 24.9107 estimate D2E/DX2 ! ! D13 D(11,1,4,5) 72.9692 estimate D2E/DX2 ! ! D14 D(11,1,4,6) -85.5254 estimate D2E/DX2 ! ! D15 D(11,1,4,12) -21.4111 estimate D2E/DX2 ! ! D16 D(4,1,9,12) -0.0051 estimate D2E/DX2 ! ! D17 D(1,4,6,7) -34.1091 estimate D2E/DX2 ! ! D18 D(1,4,6,8) 176.7057 estimate D2E/DX2 ! ! D19 D(1,4,6,14) 64.1407 estimate D2E/DX2 ! ! D20 D(1,4,6,15) 39.2096 estimate D2E/DX2 ! ! D21 D(1,4,6,16) 85.5797 estimate D2E/DX2 ! ! D22 D(5,4,6,7) 167.3955 estimate D2E/DX2 ! ! D23 D(5,4,6,8) 18.2103 estimate D2E/DX2 ! ! D24 D(5,4,6,14) -94.3547 estimate D2E/DX2 ! ! D25 D(5,4,6,15) -119.2858 estimate D2E/DX2 ! ! D26 D(5,4,6,16) -72.9157 estimate D2E/DX2 ! ! D27 D(12,4,6,7) -98.2474 estimate D2E/DX2 ! ! D28 D(12,4,6,8) 112.5675 estimate D2E/DX2 ! ! D29 D(12,4,6,14) 0.0025 estimate D2E/DX2 ! ! D30 D(12,4,6,15) -24.9286 estimate D2E/DX2 ! ! D31 D(12,4,6,16) 21.4415 estimate D2E/DX2 ! ! D32 D(1,4,12,9) -0.0039 estimate D2E/DX2 ! ! D33 D(1,4,12,13) 115.7476 estimate D2E/DX2 ! ! D34 D(1,4,12,14) -128.5089 estimate D2E/DX2 ! ! D35 D(5,4,12,9) -115.7554 estimate D2E/DX2 ! ! D36 D(5,4,12,13) -0.0039 estimate D2E/DX2 ! ! D37 D(5,4,12,14) 115.7396 estimate D2E/DX2 ! ! D38 D(6,4,12,9) 128.5011 estimate D2E/DX2 ! ! D39 D(6,4,12,13) -115.7474 estimate D2E/DX2 ! ! D40 D(6,4,12,14) -0.0039 estimate D2E/DX2 ! ! D41 D(4,6,14,12) -0.0051 estimate D2E/DX2 ! ! D42 D(1,9,12,4) 0.0025 estimate D2E/DX2 ! ! D43 D(1,9,12,13) -94.3786 estimate D2E/DX2 ! ! D44 D(1,9,12,14) 64.1161 estimate D2E/DX2 ! ! D45 D(2,9,12,4) -24.9042 estimate D2E/DX2 ! ! D46 D(2,9,12,13) -119.2853 estimate D2E/DX2 ! ! D47 D(2,9,12,14) 39.2094 estimate D2E/DX2 ! ! D48 D(3,9,12,4) 21.4177 estimate D2E/DX2 ! ! D49 D(3,9,12,13) -72.9633 estimate D2E/DX2 ! ! D50 D(3,9,12,14) 85.5313 estimate D2E/DX2 ! ! D51 D(10,9,12,4) -98.1568 estimate D2E/DX2 ! ! D52 D(10,9,12,13) 167.4621 estimate D2E/DX2 ! ! D53 D(10,9,12,14) -34.0433 estimate D2E/DX2 ! ! D54 D(11,9,12,4) 112.5176 estimate D2E/DX2 ! ! D55 D(11,9,12,13) 18.1366 estimate D2E/DX2 ! ! D56 D(11,9,12,14) 176.6312 estimate D2E/DX2 ! ! D57 D(4,12,14,6) 0.0025 estimate D2E/DX2 ! ! D58 D(4,12,14,7) 24.9351 estimate D2E/DX2 ! ! D59 D(4,12,14,8) -21.4351 estimate D2E/DX2 ! ! D60 D(4,12,14,15) 98.2506 estimate D2E/DX2 ! ! D61 D(4,12,14,16) -112.5652 estimate D2E/DX2 ! ! D62 D(9,12,14,6) -64.1354 estimate D2E/DX2 ! ! D63 D(9,12,14,7) -39.2027 estimate D2E/DX2 ! ! D64 D(9,12,14,8) -85.5729 estimate D2E/DX2 ! ! D65 D(9,12,14,15) 34.1128 estimate D2E/DX2 ! ! D66 D(9,12,14,16) -176.703 estimate D2E/DX2 ! ! D67 D(13,12,14,6) 94.3601 estimate D2E/DX2 ! ! D68 D(13,12,14,7) 119.2928 estimate D2E/DX2 ! ! D69 D(13,12,14,8) 72.9225 estimate D2E/DX2 ! ! D70 D(13,12,14,15) -167.3917 estimate D2E/DX2 ! ! D71 D(13,12,14,16) -18.2076 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 -1.103612 -1.220082 0.176930 2 1 0 -1.112001 -1.300111 1.260772 3 1 0 -1.329323 -2.146912 -0.344190 4 6 0 -1.428885 0.000025 -0.411467 5 1 0 -1.617354 0.000120 -1.486185 6 6 0 -1.102255 1.220188 0.177003 7 1 0 -1.111694 1.300159 1.260862 8 1 0 -1.328297 2.147049 -0.343940 9 6 0 1.103520 -1.220152 0.176848 10 1 0 1.112012 -1.300078 1.260697 11 1 0 1.329097 -2.147050 -0.344209 12 6 0 1.428829 -0.000119 -0.411681 13 1 0 1.617150 -0.000116 -1.486424 14 6 0 1.102394 1.220115 0.176754 15 1 0 1.112047 1.300183 1.260603 16 1 0 1.328416 2.146912 -0.344312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086825 0.000000 3 H 1.086980 1.827622 0.000000 4 C 1.393081 2.141764 2.150297 0.000000 5 H 2.125741 3.080869 2.448849 1.091118 0.000000 6 C 2.440270 2.743457 3.414757 1.393478 2.126050 7 H 2.743463 2.600270 3.808655 2.141878 3.080919 8 H 3.414581 3.808516 4.293961 2.150439 2.448996 9 C 2.207132 2.467756 2.655012 2.871937 3.414366 10 H 2.467780 2.224013 3.041859 3.307954 4.084766 11 H 2.654982 3.041748 2.658420 3.495843 3.820474 12 C 2.871938 3.308005 3.495809 2.857714 3.230138 13 H 3.414324 4.084769 3.820358 3.230149 3.234504 14 C 3.289532 3.525646 4.185869 2.870888 3.413324 15 H 3.526362 3.421684 4.518641 3.307955 4.084683 16 H 4.186060 4.518174 5.049802 3.495188 3.819706 6 7 8 9 10 6 C 0.000000 7 H 1.086846 0.000000 8 H 1.086990 1.827438 0.000000 9 C 3.289484 3.526220 4.186048 0.000000 10 H 3.525495 3.421418 4.518036 1.086825 0.000000 11 H 4.185860 4.518513 5.049854 1.086980 1.827624 12 C 2.870903 3.307927 3.495234 1.393080 2.141755 13 H 3.413399 4.084714 3.819849 2.125742 3.080867 14 C 2.204649 2.466553 2.653034 2.440267 2.743428 15 H 2.466520 2.223741 3.040891 2.743481 2.600261 16 H 2.653064 3.041005 2.656713 3.414573 3.808494 11 12 13 14 15 11 H 0.000000 12 C 2.150305 0.000000 13 H 2.448868 1.091117 0.000000 14 C 3.414762 1.393480 2.126052 0.000000 15 H 3.808667 2.141885 3.080919 1.086845 0.000000 16 H 4.293962 2.150433 2.448983 1.086991 1.827435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103613 -1.220081 0.176930 2 1 0 -1.112003 -1.300110 1.260772 3 1 0 -1.329326 -2.146911 -0.344190 4 6 0 -1.428885 0.000027 -0.411467 5 1 0 -1.617354 0.000122 -1.486185 6 6 0 -1.102254 1.220189 0.177003 7 1 0 -1.111692 1.300160 1.260862 8 1 0 -1.328294 2.147050 -0.343940 9 6 0 1.103519 -1.220153 0.176848 10 1 0 1.112010 -1.300079 1.260697 11 1 0 1.329094 -2.147052 -0.344209 12 6 0 1.428829 -0.000121 -0.411681 13 1 0 1.617150 -0.000118 -1.486424 14 6 0 1.102395 1.220114 0.176754 15 1 0 1.112049 1.300182 1.260603 16 1 0 1.328419 2.146910 -0.344312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427010 3.5674451 2.2803810 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 225.1522641245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093029 A.U. after 12 cycles Convg = 0.7375D-08 -V/T = 2.0102 ********************************************************************** 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 -- -10.18447 -10.18446 -10.18438 -10.18438 -10.17264 Alpha occ. eigenvalues -- -10.17261 -0.79549 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56262 -0.52542 -0.47615 -0.44912 -0.43523 Alpha occ. eigenvalues -- -0.39877 -0.37905 -0.36764 -0.35432 -0.34032 Alpha occ. eigenvalues -- -0.33398 -0.22874 -0.21270 Alpha virt. eigenvalues -- 0.00171 0.00853 0.09664 0.11581 0.12928 Alpha virt. eigenvalues -- 0.13500 0.14026 0.17728 0.18750 0.19117 Alpha virt. eigenvalues -- 0.19580 0.23224 0.23476 0.26875 0.32834 Alpha virt. eigenvalues -- 0.36274 0.40852 0.48520 0.49960 0.54645 Alpha virt. eigenvalues -- 0.55105 0.55849 0.58266 0.60952 0.62009 Alpha virt. eigenvalues -- 0.64542 0.64807 0.67160 0.70480 0.72838 Alpha virt. eigenvalues -- 0.78199 0.79536 0.83968 0.85404 0.87102 Alpha virt. eigenvalues -- 0.87708 0.88167 0.89969 0.91141 0.92630 Alpha virt. eigenvalues -- 0.94177 0.95475 0.98041 1.01382 1.09334 Alpha virt. eigenvalues -- 1.13670 1.21497 1.21810 1.27829 1.42540 Alpha virt. eigenvalues -- 1.52970 1.53118 1.53219 1.60670 1.64470 Alpha virt. eigenvalues -- 1.73580 1.78187 1.81295 1.86676 1.89457 Alpha virt. eigenvalues -- 1.96348 2.01965 2.05469 2.05780 2.06460 Alpha virt. eigenvalues -- 2.07120 2.13715 2.17958 2.25887 2.25968 Alpha virt. eigenvalues -- 2.30125 2.31334 2.35445 2.50906 2.51903 Alpha virt. eigenvalues -- 2.56683 2.58142 2.76016 2.81150 2.85075 Alpha virt. eigenvalues -- 2.89322 4.11748 4.27093 4.29061 4.38716 Alpha virt. eigenvalues -- 4.42741 4.53518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092523 0.370500 0.364836 0.566916 -0.054218 -0.042801 2 H 0.370500 0.575673 -0.041542 -0.035418 0.005752 -0.008938 3 H 0.364836 -0.041542 0.567510 -0.025868 -0.007045 0.005213 4 C 0.566916 -0.035418 -0.025868 4.723941 0.377105 0.566052 5 H -0.054218 0.005752 -0.007045 0.377105 0.617628 -0.054244 6 C -0.042801 -0.008938 0.005213 0.566052 -0.054244 5.092757 7 H -0.008930 0.004997 -0.000054 -0.035399 0.005749 0.370474 8 H 0.005212 -0.000054 -0.000208 -0.025876 -0.007035 0.364825 9 C 0.107293 -0.013136 -0.007133 -0.023272 0.000337 -0.021202 10 H -0.013136 -0.003878 0.000862 -0.001351 -0.000052 0.001185 11 H -0.007134 0.000862 -0.001470 0.000376 0.000054 0.000207 12 C -0.023270 -0.001350 0.000376 -0.041536 -0.001129 -0.023376 13 H 0.000337 -0.000052 0.000054 -0.001129 -0.000316 0.000341 14 C -0.021202 0.001185 0.000207 -0.023374 0.000341 0.108302 15 H 0.001187 -0.000176 -0.000008 -0.001345 -0.000052 -0.013222 16 H 0.000207 -0.000008 -0.000002 0.000378 0.000054 -0.007227 7 8 9 10 11 12 1 C -0.008930 0.005212 0.107293 -0.013136 -0.007134 -0.023270 2 H 0.004997 -0.000054 -0.013136 -0.003878 0.000862 -0.001350 3 H -0.000054 -0.000208 -0.007133 0.000862 -0.001470 0.000376 4 C -0.035399 -0.025876 -0.023272 -0.001351 0.000376 -0.041536 5 H 0.005749 -0.007035 0.000337 -0.000052 0.000054 -0.001129 6 C 0.370474 0.364825 -0.021202 0.001185 0.000207 -0.023376 7 H 0.575689 -0.041514 0.001187 -0.000176 -0.000008 -0.001345 8 H -0.041514 0.567550 0.000207 -0.000008 -0.000002 0.000378 9 C 0.001187 0.000207 5.092517 0.370500 0.364836 0.566918 10 H -0.000176 -0.000008 0.370500 0.575676 -0.041542 -0.035419 11 H -0.000008 -0.000002 0.364836 -0.041542 0.567509 -0.025868 12 C -0.001345 0.000378 0.566918 -0.035419 -0.025868 4.723943 13 H -0.000052 0.000054 -0.054218 0.005753 -0.007045 0.377105 14 C -0.013222 -0.007228 -0.042801 -0.008938 0.005213 0.566049 15 H -0.003902 0.000870 -0.008930 0.004998 -0.000054 -0.035397 16 H 0.000870 -0.001480 0.005212 -0.000054 -0.000208 -0.025876 13 14 15 16 1 C 0.000337 -0.021202 0.001187 0.000207 2 H -0.000052 0.001185 -0.000176 -0.000008 3 H 0.000054 0.000207 -0.000008 -0.000002 4 C -0.001129 -0.023374 -0.001345 0.000378 5 H -0.000316 0.000341 -0.000052 0.000054 6 C 0.000341 0.108302 -0.013222 -0.007227 7 H -0.000052 -0.013222 -0.003902 0.000870 8 H 0.000054 -0.007228 0.000870 -0.001480 9 C -0.054218 -0.042801 -0.008930 0.005212 10 H 0.005753 -0.008938 0.004998 -0.000054 11 H -0.007045 0.005213 -0.000054 -0.000208 12 C 0.377105 0.566049 -0.035397 -0.025876 13 H 0.617628 -0.054244 0.005749 -0.007035 14 C -0.054244 5.092763 0.370474 0.364825 15 H 0.005749 0.370474 0.575686 -0.041514 16 H -0.007035 0.364825 -0.041514 0.567553 Mulliken atomic charges: 1 1 C -0.338320 2 H 0.145582 3 H 0.144274 4 C -0.020201 5 H 0.117071 6 C -0.338345 7 H 0.145634 8 H 0.144306 9 C -0.338316 10 H 0.145580 11 H 0.144275 12 C -0.020203 13 H 0.117071 14 C -0.338348 15 H 0.145636 16 H 0.144304 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048465 4 C 0.096870 6 C -0.048405 9 C -0.048461 12 C 0.096868 14 C -0.048407 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0008 Z= 0.0616 Tot= 0.0616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4783 YY= -35.5702 ZZ= -35.6138 XY= 0.0003 XZ= 0.0005 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5909 YY= 2.3173 ZZ= 2.2736 XY= 0.0003 XZ= 0.0005 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0064 ZZZ= 1.2179 XYY= -0.0001 XXY= 0.0058 XXZ= -2.5526 XZZ= 0.0005 YZZ= -0.0006 YYZ= -1.5451 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0925 YYYY= -319.1281 ZZZZ= -94.8021 XXXY= 0.0018 XXXZ= 0.0149 YYYX= -0.0002 YYYZ= -0.0004 ZZZX= 0.0107 ZZZY= -0.0022 XXYY= -119.4674 XXZZ= -79.0034 YYZZ= -70.2613 XXYZ= 0.0028 YYXZ= 0.0037 ZZXY= 0.0005 N-N= 2.251522641245D+02 E-N=-9.924521732482D+02 KE= 2.321695396011D+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 -0.000175724 0.000059203 -0.000018769 2 1 -0.000002471 -0.000013516 -0.000003739 3 1 0.000009630 -0.000009112 0.000010898 4 6 -0.000005085 -0.000063858 0.000005422 5 1 0.000051755 0.000000659 -0.000010376 6 6 0.000107202 0.000007711 0.000014098 7 1 -0.000039331 0.000010920 -0.000005759 8 1 0.000007601 0.000008541 0.000007990 9 6 0.000176398 0.000058923 -0.000020115 10 1 0.000002035 -0.000014088 -0.000003672 11 1 -0.000009133 -0.000008679 0.000010665 12 6 0.000004234 -0.000064354 0.000006321 13 1 -0.000051921 0.000000594 -0.000010887 14 6 -0.000106804 0.000007713 0.000015034 15 1 0.000039496 0.000010365 -0.000005393 16 1 -0.000007883 0.000008978 0.000008283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176398 RMS 0.000048282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047297 RMS 0.000012061 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02228 0.02650 0.02929 0.03207 0.03553 Eigenvalues --- 0.03590 0.03813 0.03933 0.04132 0.04937 Eigenvalues --- 0.05035 0.05106 0.05423 0.05753 0.06178 Eigenvalues --- 0.06277 0.07401 0.10946 0.11675 0.12348 Eigenvalues --- 0.13243 0.13263 0.14801 0.14980 0.15365 Eigenvalues --- 0.15470 0.15483 0.16403 0.27724 0.27819 Eigenvalues --- 0.28011 0.28487 0.28625 0.29415 0.30669 Eigenvalues --- 0.31137 0.34684 0.34684 0.37472 0.41384 Eigenvalues --- 0.45463 0.45599 RFO step: Lambda=-2.85330968D-07 EMin= 2.22837438D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011050 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05380 -0.00001 0.00000 0.00000 0.00000 2.05380 R2 2.05409 -0.00001 0.00000 0.00000 0.00000 2.05409 R3 2.63254 -0.00005 0.00000 -0.00012 -0.00012 2.63243 R4 4.17088 0.00004 0.00000 0.00074 0.00074 4.17162 R5 4.66343 0.00002 0.00000 0.00059 0.00059 4.66402 R6 5.01719 0.00002 0.00000 0.00053 0.00053 5.01772 R7 4.66338 0.00003 0.00000 0.00059 0.00059 4.66397 R8 5.01725 0.00002 0.00000 0.00052 0.00052 5.01777 R9 2.06191 0.00000 0.00000 0.00000 0.00000 2.06192 R10 2.63329 0.00003 0.00000 0.00008 0.00008 2.63337 R11 5.40030 -0.00002 0.00000 -0.00020 -0.00020 5.40010 R12 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R13 2.05411 0.00001 0.00000 0.00000 0.00000 2.05411 R14 4.16618 -0.00003 0.00000 -0.00050 -0.00050 4.16568 R15 4.66105 0.00000 0.00000 -0.00004 -0.00004 4.66100 R16 5.01356 -0.00002 0.00000 -0.00046 -0.00046 5.01311 R17 4.66111 0.00000 0.00000 -0.00005 -0.00005 4.66106 R18 5.01351 -0.00002 0.00000 -0.00046 -0.00046 5.01305 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05409 -0.00001 0.00000 0.00000 0.00000 2.05409 R21 2.63254 -0.00005 0.00000 -0.00012 -0.00012 2.63242 R22 2.06191 0.00000 0.00000 0.00001 0.00001 2.06192 R23 2.63330 0.00003 0.00000 0.00008 0.00008 2.63338 R24 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R25 2.05411 0.00001 0.00000 0.00000 0.00000 2.05412 A1 1.99733 -0.00001 0.00000 -0.00005 -0.00005 1.99728 A2 2.07590 0.00001 0.00000 0.00010 0.00010 2.07601 A3 1.12251 0.00000 0.00000 0.00002 0.00002 1.12253 A4 1.74885 -0.00001 0.00000 -0.00008 -0.00008 1.74877 A5 2.08957 0.00001 0.00000 0.00011 0.00011 2.08968 A6 1.94909 -0.00002 0.00000 -0.00013 -0.00013 1.94896 A7 1.36787 -0.00001 0.00000 -0.00006 -0.00006 1.36781 A8 1.80648 -0.00001 0.00000 -0.00017 -0.00017 1.80630 A9 2.00812 0.00000 0.00000 -0.00015 -0.00015 2.00797 A10 2.02287 -0.00001 0.00000 -0.00018 -0.00018 2.02269 A11 0.72610 -0.00001 0.00000 -0.00010 -0.00010 0.72600 A12 2.04477 0.00000 0.00000 -0.00002 -0.00002 2.04475 A13 2.13389 0.00001 0.00000 0.00001 0.00001 2.13390 A14 1.33512 0.00001 0.00000 0.00017 0.00017 1.33529 A15 2.04470 0.00000 0.00000 -0.00004 -0.00004 2.04467 A16 1.74432 -0.00001 0.00000 -0.00028 -0.00028 1.74404 A17 1.33427 0.00000 0.00000 -0.00005 -0.00005 1.33422 A18 2.07549 0.00000 0.00000 0.00000 0.00000 2.07548 A19 2.08920 0.00001 0.00000 0.00001 0.00001 2.08921 A20 1.80732 0.00000 0.00000 0.00005 0.00005 1.80737 A21 2.00905 0.00000 0.00000 0.00008 0.00008 2.00912 A22 2.02376 0.00000 0.00000 0.00008 0.00008 2.02384 A23 1.99697 -0.00001 0.00000 -0.00015 -0.00015 1.99682 A24 1.12330 0.00002 0.00000 0.00021 0.00021 1.12352 A25 1.74996 0.00001 0.00000 0.00018 0.00018 1.75014 A26 1.94935 0.00000 0.00000 -0.00004 -0.00004 1.94932 A27 1.36791 0.00000 0.00000 -0.00004 -0.00004 1.36787 A28 0.72652 0.00000 0.00000 0.00001 0.00001 0.72653 A29 1.80648 -0.00001 0.00000 -0.00017 -0.00017 1.80630 A30 0.72609 -0.00001 0.00000 -0.00010 -0.00010 0.72600 A31 1.12253 0.00000 0.00000 0.00002 0.00002 1.12255 A32 1.94898 -0.00002 0.00000 -0.00013 -0.00013 1.94886 A33 2.00820 -0.00001 0.00000 -0.00015 -0.00015 2.00804 A34 1.74894 -0.00001 0.00000 -0.00008 -0.00008 1.74885 A35 1.36784 -0.00001 0.00000 -0.00005 -0.00005 1.36779 A36 2.02280 -0.00001 0.00000 -0.00018 -0.00018 2.02263 A37 1.99733 -0.00001 0.00000 -0.00005 -0.00005 1.99728 A38 2.07589 0.00001 0.00000 0.00010 0.00010 2.07599 A39 2.08958 0.00001 0.00000 0.00011 0.00011 2.08969 A40 1.33512 0.00001 0.00000 0.00017 0.00017 1.33529 A41 1.74433 -0.00001 0.00000 -0.00028 -0.00028 1.74405 A42 1.33426 0.00000 0.00000 -0.00005 -0.00005 1.33421 A43 2.04478 0.00000 0.00000 -0.00002 -0.00002 2.04476 A44 2.13388 0.00001 0.00000 0.00001 0.00001 2.13389 A45 2.04471 -0.00001 0.00000 -0.00004 -0.00004 2.04467 A46 1.80733 0.00000 0.00000 0.00005 0.00005 1.80738 A47 0.72652 0.00000 0.00000 0.00001 0.00001 0.72653 A48 2.00898 0.00000 0.00000 0.00008 0.00008 2.00906 A49 1.12328 0.00002 0.00000 0.00021 0.00021 1.12349 A50 1.94945 0.00000 0.00000 -0.00004 -0.00004 1.94941 A51 2.02383 0.00000 0.00000 0.00008 0.00008 2.02391 A52 1.74987 0.00001 0.00000 0.00018 0.00018 1.75006 A53 1.36794 0.00000 0.00000 -0.00004 -0.00004 1.36790 A54 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A55 2.08919 0.00001 0.00000 0.00001 0.00001 2.08920 A56 1.99696 -0.00001 0.00000 -0.00014 -0.00014 1.99682 D1 -2.92272 -0.00002 0.00000 -0.00035 -0.00035 -2.92307 D2 0.59421 -0.00001 0.00000 -0.00019 -0.00019 0.59402 D3 1.71322 -0.00001 0.00000 -0.00012 -0.00012 1.71310 D4 -0.31650 0.00000 0.00000 -0.00004 -0.00004 -0.31655 D5 -3.08276 0.00001 0.00000 0.00012 0.00012 -3.08264 D6 -1.96375 0.00001 0.00000 0.00019 0.00019 -1.96357 D7 1.64729 -0.00001 0.00000 -0.00023 -0.00023 1.64706 D8 -1.11896 0.00000 0.00000 -0.00007 -0.00007 -1.11903 D9 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D10 2.08202 -0.00002 0.00000 -0.00034 -0.00034 2.08168 D11 -0.68423 -0.00001 0.00000 -0.00018 -0.00018 -0.68441 D12 0.43477 -0.00001 0.00000 -0.00011 -0.00011 0.43466 D13 1.27355 0.00000 0.00000 -0.00016 -0.00016 1.27339 D14 -1.49270 0.00000 0.00000 0.00000 0.00000 -1.49270 D15 -0.37369 0.00000 0.00000 0.00007 0.00007 -0.37363 D16 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D17 -0.59532 -0.00001 0.00000 -0.00011 -0.00011 -0.59543 D18 3.08410 0.00001 0.00000 0.00022 0.00022 3.08432 D19 1.11947 0.00001 0.00000 0.00018 0.00018 1.11964 D20 0.68434 0.00001 0.00000 0.00017 0.00017 0.68451 D21 1.49365 0.00001 0.00000 0.00022 0.00022 1.49387 D22 2.92160 -0.00001 0.00000 0.00005 0.00005 2.92165 D23 0.31783 0.00001 0.00000 0.00038 0.00038 0.31821 D24 -1.64680 0.00001 0.00000 0.00033 0.00033 -1.64647 D25 -2.08193 0.00001 0.00000 0.00033 0.00033 -2.08160 D26 -1.27262 0.00001 0.00000 0.00038 0.00038 -1.27224 D27 -1.71474 -0.00002 0.00000 -0.00029 -0.00029 -1.71503 D28 1.96467 0.00000 0.00000 0.00004 0.00004 1.96471 D29 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D30 -0.43509 0.00000 0.00000 -0.00001 -0.00001 -0.43509 D31 0.37422 0.00000 0.00000 0.00004 0.00004 0.37426 D32 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D33 2.02018 0.00000 0.00000 0.00005 0.00005 2.02022 D34 -2.24290 0.00000 0.00000 0.00005 0.00005 -2.24285 D35 -2.02031 0.00000 0.00000 -0.00004 -0.00004 -2.02035 D36 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D37 2.02004 0.00000 0.00000 0.00001 0.00001 2.02005 D38 2.24277 0.00000 0.00000 -0.00005 -0.00005 2.24272 D39 -2.02017 0.00000 0.00000 0.00000 0.00000 -2.02018 D40 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D41 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D42 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D43 -1.64722 0.00001 0.00000 0.00023 0.00023 -1.64699 D44 1.11904 0.00000 0.00000 0.00007 0.00007 1.11910 D45 -0.43466 0.00001 0.00000 0.00011 0.00011 -0.43455 D46 -2.08192 0.00002 0.00000 0.00034 0.00034 -2.08158 D47 0.68433 0.00001 0.00000 0.00018 0.00018 0.68451 D48 0.37381 -0.00001 0.00000 -0.00007 -0.00007 0.37374 D49 -1.27345 0.00000 0.00000 0.00016 0.00016 -1.27329 D50 1.49280 0.00000 0.00000 0.00000 0.00000 1.49280 D51 -1.71316 0.00001 0.00000 0.00012 0.00012 -1.71304 D52 2.92277 0.00002 0.00000 0.00035 0.00035 2.92312 D53 -0.59417 0.00001 0.00000 0.00019 0.00019 -0.59398 D54 1.96380 -0.00001 0.00000 -0.00019 -0.00019 1.96362 D55 0.31654 0.00000 0.00000 0.00004 0.00004 0.31659 D56 3.08280 -0.00001 0.00000 -0.00012 -0.00012 3.08268 D57 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D58 0.43520 0.00000 0.00000 0.00000 0.00000 0.43520 D59 -0.37411 0.00000 0.00000 -0.00004 -0.00004 -0.37416 D60 1.71480 0.00002 0.00000 0.00029 0.00029 1.71508 D61 -1.96463 0.00000 0.00000 -0.00004 -0.00004 -1.96468 D62 -1.11937 -0.00001 0.00000 -0.00018 -0.00018 -1.11956 D63 -0.68422 -0.00001 0.00000 -0.00018 -0.00018 -0.68439 D64 -1.49353 -0.00001 0.00000 -0.00023 -0.00023 -1.49376 D65 0.59538 0.00001 0.00000 0.00011 0.00011 0.59549 D66 -3.08405 -0.00001 0.00000 -0.00022 -0.00022 -3.08427 D67 1.64689 -0.00001 0.00000 -0.00034 -0.00034 1.64655 D68 2.08205 -0.00001 0.00000 -0.00034 -0.00034 2.08172 D69 1.27274 -0.00001 0.00000 -0.00038 -0.00038 1.27235 D70 -2.92154 0.00001 0.00000 -0.00005 -0.00005 -2.92159 D71 -0.31778 -0.00001 0.00000 -0.00038 -0.00038 -0.31816 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.426653D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R4 R(1,9) 2.2071 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4678 -DE/DX = 0.0 ! ! R6 R(1,11) 2.655 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4678 -DE/DX = 0.0 ! ! R8 R(3,9) 2.655 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(4,12) 2.8577 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,8) 1.087 -DE/DX = 0.0 ! ! R14 R(6,14) 2.2046 -DE/DX = 0.0 ! ! R15 R(6,15) 2.4665 -DE/DX = 0.0 ! ! R16 R(6,16) 2.6531 -DE/DX = 0.0 ! ! R17 R(7,14) 2.4666 -DE/DX = 0.0 ! ! R18 R(8,14) 2.653 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R20 R(9,11) 1.087 -DE/DX = 0.0 ! ! R21 R(9,12) 1.3931 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3935 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R25 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4384 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9406 -DE/DX = 0.0 ! ! A3 A(2,1,10) 64.3153 -DE/DX = 0.0 ! ! A4 A(2,1,11) 100.2016 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.7235 -DE/DX = 0.0 ! ! A6 A(3,1,10) 111.6748 -DE/DX = 0.0 ! ! A7 A(3,1,11) 78.3729 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.5034 -DE/DX = 0.0 ! ! A9 A(4,1,10) 115.0568 -DE/DX = 0.0 ! ! A10 A(4,1,11) 115.9017 -DE/DX = 0.0 ! ! A11 A(10,1,11) 41.6024 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.157 -DE/DX = 0.0 ! ! A13 A(1,4,6) 122.2627 -DE/DX = 0.0 ! ! A14 A(1,4,12) 76.4965 -DE/DX = 0.0 ! ! A15 A(5,4,6) 117.1529 -DE/DX = 0.0 ! ! A16 A(5,4,12) 99.9423 -DE/DX = 0.0 ! ! A17 A(6,4,12) 76.4483 -DE/DX = 0.0 ! ! A18 A(4,6,7) 118.9166 -DE/DX = 0.0 ! ! A19 A(4,6,8) 119.7026 -DE/DX = 0.0 ! ! A20 A(4,6,14) 103.5517 -DE/DX = 0.0 ! ! A21 A(4,6,15) 115.1099 -DE/DX = 0.0 ! ! A22 A(4,6,16) 115.9527 -DE/DX = 0.0 ! ! A23 A(7,6,8) 114.4178 -DE/DX = 0.0 ! ! A24 A(7,6,15) 64.3606 -DE/DX = 0.0 ! ! A25 A(7,6,16) 100.2655 -DE/DX = 0.0 ! ! A26 A(8,6,15) 111.6897 -DE/DX = 0.0 ! ! A27 A(8,6,16) 78.3755 -DE/DX = 0.0 ! ! A28 A(15,6,16) 41.6263 -DE/DX = 0.0 ! ! A29 A(1,9,12) 103.5036 -DE/DX = 0.0 ! ! A30 A(2,9,3) 41.6021 -DE/DX = 0.0 ! ! A31 A(2,9,10) 64.3165 -DE/DX = 0.0 ! ! A32 A(2,9,11) 111.6686 -DE/DX = 0.0 ! ! A33 A(2,9,12) 115.0613 -DE/DX = 0.0 ! ! A34 A(3,9,10) 100.2067 -DE/DX = 0.0 ! ! A35 A(3,9,11) 78.3714 -DE/DX = 0.0 ! ! A36 A(3,9,12) 115.898 -DE/DX = 0.0 ! ! A37 A(10,9,11) 114.4386 -DE/DX = 0.0 ! ! A38 A(10,9,12) 118.9398 -DE/DX = 0.0 ! ! A39 A(11,9,12) 119.7243 -DE/DX = 0.0 ! ! A40 A(4,12,9) 76.4965 -DE/DX = 0.0 ! ! A41 A(4,12,13) 99.943 -DE/DX = 0.0 ! ! A42 A(4,12,14) 76.4476 -DE/DX = 0.0 ! ! A43 A(9,12,13) 117.1571 -DE/DX = 0.0 ! ! A44 A(9,12,14) 122.2624 -DE/DX = 0.0 ! ! A45 A(13,12,14) 117.1531 -DE/DX = 0.0 ! ! A46 A(6,14,12) 103.5525 -DE/DX = 0.0 ! ! A47 A(7,14,8) 41.6264 -DE/DX = 0.0 ! ! A48 A(7,14,12) 115.1063 -DE/DX = 0.0 ! ! A49 A(7,14,15) 64.3591 -DE/DX = 0.0 ! ! A50 A(7,14,16) 111.6955 -DE/DX = 0.0 ! ! A51 A(8,14,12) 115.957 -DE/DX = 0.0 ! ! A52 A(8,14,15) 100.2603 -DE/DX = 0.0 ! ! A53 A(8,14,16) 78.377 -DE/DX = 0.0 ! ! A54 A(12,14,15) 118.9171 -DE/DX = 0.0 ! ! A55 A(12,14,16) 119.7019 -DE/DX = 0.0 ! ! A56 A(15,14,16) 114.4176 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -167.4594 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.046 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 98.1603 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -18.1344 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -176.629 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -112.5147 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 94.3828 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -64.1118 -DE/DX = 0.0 ! ! D9 D(9,1,4,12) 0.0025 -DE/DX = 0.0 ! ! D10 D(10,1,4,5) 119.2911 -DE/DX = 0.0 ! ! D11 D(10,1,4,6) -39.2036 -DE/DX = 0.0 ! ! D12 D(10,1,4,12) 24.9107 -DE/DX = 0.0 ! ! D13 D(11,1,4,5) 72.9692 -DE/DX = 0.0 ! ! D14 D(11,1,4,6) -85.5254 -DE/DX = 0.0 ! ! D15 D(11,1,4,12) -21.4111 -DE/DX = 0.0 ! ! D16 D(4,1,9,12) -0.0051 -DE/DX = 0.0 ! ! D17 D(1,4,6,7) -34.1091 -DE/DX = 0.0 ! ! D18 D(1,4,6,8) 176.7057 -DE/DX = 0.0 ! ! D19 D(1,4,6,14) 64.1407 -DE/DX = 0.0 ! ! D20 D(1,4,6,15) 39.2096 -DE/DX = 0.0 ! ! D21 D(1,4,6,16) 85.5797 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 167.3955 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 18.2103 -DE/DX = 0.0 ! ! D24 D(5,4,6,14) -94.3547 -DE/DX = 0.0 ! ! D25 D(5,4,6,15) -119.2858 -DE/DX = 0.0 ! ! D26 D(5,4,6,16) -72.9157 -DE/DX = 0.0 ! ! D27 D(12,4,6,7) -98.2474 -DE/DX = 0.0 ! ! D28 D(12,4,6,8) 112.5675 -DE/DX = 0.0 ! ! D29 D(12,4,6,14) 0.0025 -DE/DX = 0.0 ! ! D30 D(12,4,6,15) -24.9286 -DE/DX = 0.0 ! ! D31 D(12,4,6,16) 21.4415 -DE/DX = 0.0 ! ! D32 D(1,4,12,9) -0.0039 -DE/DX = 0.0 ! ! D33 D(1,4,12,13) 115.7476 -DE/DX = 0.0 ! ! D34 D(1,4,12,14) -128.5089 -DE/DX = 0.0 ! ! D35 D(5,4,12,9) -115.7554 -DE/DX = 0.0 ! ! D36 D(5,4,12,13) -0.0039 -DE/DX = 0.0 ! ! D37 D(5,4,12,14) 115.7396 -DE/DX = 0.0 ! ! D38 D(6,4,12,9) 128.5011 -DE/DX = 0.0 ! ! D39 D(6,4,12,13) -115.7474 -DE/DX = 0.0 ! ! D40 D(6,4,12,14) -0.0039 -DE/DX = 0.0 ! ! D41 D(4,6,14,12) -0.0051 -DE/DX = 0.0 ! ! D42 D(1,9,12,4) 0.0025 -DE/DX = 0.0 ! ! D43 D(1,9,12,13) -94.3786 -DE/DX = 0.0 ! ! D44 D(1,9,12,14) 64.1161 -DE/DX = 0.0 ! ! D45 D(2,9,12,4) -24.9042 -DE/DX = 0.0 ! ! D46 D(2,9,12,13) -119.2853 -DE/DX = 0.0 ! ! D47 D(2,9,12,14) 39.2094 -DE/DX = 0.0 ! ! D48 D(3,9,12,4) 21.4177 -DE/DX = 0.0 ! ! D49 D(3,9,12,13) -72.9633 -DE/DX = 0.0 ! ! D50 D(3,9,12,14) 85.5313 -DE/DX = 0.0 ! ! D51 D(10,9,12,4) -98.1568 -DE/DX = 0.0 ! ! D52 D(10,9,12,13) 167.4621 -DE/DX = 0.0 ! ! D53 D(10,9,12,14) -34.0433 -DE/DX = 0.0 ! ! D54 D(11,9,12,4) 112.5176 -DE/DX = 0.0 ! ! D55 D(11,9,12,13) 18.1366 -DE/DX = 0.0 ! ! D56 D(11,9,12,14) 176.6312 -DE/DX = 0.0 ! ! D57 D(4,12,14,6) 0.0025 -DE/DX = 0.0 ! ! D58 D(4,12,14,7) 24.9351 -DE/DX = 0.0 ! ! D59 D(4,12,14,8) -21.4351 -DE/DX = 0.0 ! ! D60 D(4,12,14,15) 98.2506 -DE/DX = 0.0 ! ! D61 D(4,12,14,16) -112.5652 -DE/DX = 0.0 ! ! D62 D(9,12,14,6) -64.1354 -DE/DX = 0.0 ! ! D63 D(9,12,14,7) -39.2027 -DE/DX = 0.0 ! ! D64 D(9,12,14,8) -85.5729 -DE/DX = 0.0 ! ! D65 D(9,12,14,15) 34.1128 -DE/DX = 0.0 ! ! D66 D(9,12,14,16) -176.703 -DE/DX = 0.0 ! ! D67 D(13,12,14,6) 94.3601 -DE/DX = 0.0 ! ! D68 D(13,12,14,7) 119.2928 -DE/DX = 0.0 ! ! D69 D(13,12,14,8) 72.9225 -DE/DX = 0.0 ! ! D70 D(13,12,14,15) -167.3917 -DE/DX = 0.0 ! ! D71 D(13,12,14,16) -18.2076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103612 -1.220082 0.176930 2 1 0 -1.112001 -1.300111 1.260772 3 1 0 -1.329323 -2.146912 -0.344190 4 6 0 -1.428885 0.000025 -0.411467 5 1 0 -1.617354 0.000120 -1.486185 6 6 0 -1.102255 1.220188 0.177003 7 1 0 -1.111694 1.300159 1.260862 8 1 0 -1.328297 2.147049 -0.343940 9 6 0 1.103520 -1.220152 0.176848 10 1 0 1.112012 -1.300078 1.260697 11 1 0 1.329097 -2.147050 -0.344209 12 6 0 1.428829 -0.000119 -0.411681 13 1 0 1.617150 -0.000116 -1.486424 14 6 0 1.102394 1.220115 0.176754 15 1 0 1.112047 1.300183 1.260603 16 1 0 1.328416 2.146912 -0.344312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086825 0.000000 3 H 1.086980 1.827622 0.000000 4 C 1.393081 2.141764 2.150297 0.000000 5 H 2.125741 3.080869 2.448849 1.091118 0.000000 6 C 2.440270 2.743457 3.414757 1.393478 2.126050 7 H 2.743463 2.600270 3.808655 2.141878 3.080919 8 H 3.414581 3.808516 4.293961 2.150439 2.448996 9 C 2.207132 2.467756 2.655012 2.871937 3.414366 10 H 2.467780 2.224013 3.041859 3.307954 4.084766 11 H 2.654982 3.041748 2.658420 3.495843 3.820474 12 C 2.871938 3.308005 3.495809 2.857714 3.230138 13 H 3.414324 4.084769 3.820358 3.230149 3.234504 14 C 3.289532 3.525646 4.185869 2.870888 3.413324 15 H 3.526362 3.421684 4.518641 3.307955 4.084683 16 H 4.186060 4.518174 5.049802 3.495188 3.819706 6 7 8 9 10 6 C 0.000000 7 H 1.086846 0.000000 8 H 1.086990 1.827438 0.000000 9 C 3.289484 3.526220 4.186048 0.000000 10 H 3.525495 3.421418 4.518036 1.086825 0.000000 11 H 4.185860 4.518513 5.049854 1.086980 1.827624 12 C 2.870903 3.307927 3.495234 1.393080 2.141755 13 H 3.413399 4.084714 3.819849 2.125742 3.080867 14 C 2.204649 2.466553 2.653034 2.440267 2.743428 15 H 2.466520 2.223741 3.040891 2.743481 2.600261 16 H 2.653064 3.041005 2.656713 3.414573 3.808494 11 12 13 14 15 11 H 0.000000 12 C 2.150305 0.000000 13 H 2.448868 1.091117 0.000000 14 C 3.414762 1.393480 2.126052 0.000000 15 H 3.808667 2.141885 3.080919 1.086845 0.000000 16 H 4.293962 2.150433 2.448983 1.086991 1.827435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103613 -1.220081 0.176930 2 1 0 -1.112003 -1.300110 1.260772 3 1 0 -1.329326 -2.146911 -0.344190 4 6 0 -1.428885 0.000027 -0.411467 5 1 0 -1.617354 0.000122 -1.486185 6 6 0 -1.102254 1.220189 0.177003 7 1 0 -1.111692 1.300160 1.260862 8 1 0 -1.328294 2.147050 -0.343940 9 6 0 1.103519 -1.220153 0.176848 10 1 0 1.112010 -1.300079 1.260697 11 1 0 1.329094 -2.147052 -0.344209 12 6 0 1.428829 -0.000121 -0.411681 13 1 0 1.617150 -0.000118 -1.486424 14 6 0 1.102395 1.220114 0.176754 15 1 0 1.112049 1.300182 1.260603 16 1 0 1.328419 2.146910 -0.344312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427010 3.5674451 2.2803810 1\1\GINC-CX1-15-23-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\03-Dec-201 2\0\\# opt rb3lyp/6-31g(d) scrf=check geom=connectivity\\Title Card Re quired\\0,1\C,-1.103612,-1.220082,0.17693\H,-1.112001,-1.300111,1.2607 72\H,-1.329323,-2.146912,-0.34419\C,-1.428885,0.000025,-0.411467\H,-1. 617354,0.00012,-1.486185\C,-1.102255,1.220188,0.177003\H,-1.111694,1.3 00159,1.260862\H,-1.328297,2.147049,-0.34394\C,1.10352,-1.220152,0.176 848\H,1.112012,-1.300078,1.260697\H,1.329097,-2.14705,-0.344209\C,1.42 8829,-0.000119,-0.411681\H,1.61715,-0.000116,-1.486424\C,1.102394,1.22 0115,0.176754\H,1.112047,1.300183,1.260603\H,1.328416,2.146912,-0.3443 12\\Version=EM64L-G09RevC.01\State=1-A\HF=-234.543093\RMSD=7.375e-09\R MSF=4.828e-05\Dipole=0.,0.0003182,0.0242348\Quadrupole=-3.4132105,1.72 28365,1.690374,0.0001822,0.0003689,-0.0004724\PG=C01 [X(C6H10)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 10.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 3 16:03:05 2012.