Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74727/Gau-28256.inp -scrdir=/home/scan-user-1/run/74727/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28257. 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 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4053838.cx1b/rwf ---------------------------------------------- # opt=modredundant rhf/3-21g geom=connectivity ---------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ guess4 ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97708 1.20622 0.25671 C -1.41259 0. -0.27741 H -1.29956 2.12558 -0.1999 H -0.82319 1.27907 1.31746 C -0.97699 -1.20624 0.25673 H -1.29955 -2.1256 -0.19984 H -0.82321 -1.27906 1.3175 C 0.97701 -1.20623 -0.25673 C 1.41259 0.00002 0.27741 H 1.29958 -2.12558 0.19984 H 0.82322 -1.27905 -1.3175 C 0.97706 1.20623 -0.25671 H 1.29954 2.12559 0.1999 H 0.82317 1.27908 -1.31746 H 1.80393 0. 1.27958 H -1.80393 -0.00002 -1.27958 The following ModRedundant input section has been read: B 5 8 D B 1 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0743 estimate D2E/DX2 ! ! R4 R(1,12) 2.0205 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,13) 2.4559 estimate D2E/DX2 ! ! R6 R(1,14) 2.3925 estimate D2E/DX2 ! ! R7 R(2,5) 1.3893 estimate D2E/DX2 ! ! R8 R(2,16) 1.0759 estimate D2E/DX2 ! ! R9 R(3,12) 2.4559 estimate D2E/DX2 ! ! R10 R(4,12) 2.3925 estimate D2E/DX2 ! ! R11 R(5,6) 1.076 estimate D2E/DX2 ! ! R12 R(5,7) 1.0743 estimate D2E/DX2 ! ! R13 R(5,8) 2.0203 calc D2E/DXDY, step= 0.0026 ! ! R14 R(5,10) 2.4559 estimate D2E/DX2 ! ! R15 R(5,11) 2.3925 estimate D2E/DX2 ! ! R16 R(6,8) 2.4559 estimate D2E/DX2 ! ! R17 R(7,8) 2.3925 estimate D2E/DX2 ! ! R18 R(8,9) 1.3893 estimate D2E/DX2 ! ! R19 R(8,10) 1.076 estimate D2E/DX2 ! ! R20 R(8,11) 1.0743 estimate D2E/DX2 ! ! R21 R(9,12) 1.3892 estimate D2E/DX2 ! ! R22 R(9,15) 1.0759 estimate D2E/DX2 ! ! R23 R(12,13) 1.076 estimate D2E/DX2 ! ! R24 R(12,14) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.9977 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.9078 estimate D2E/DX2 ! ! A3 A(2,1,12) 101.8597 estimate D2E/DX2 ! ! A4 A(2,1,13) 127.3557 estimate D2E/DX2 ! ! A5 A(2,1,14) 90.5369 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.8281 estimate D2E/DX2 ! ! A7 A(3,1,13) 87.0281 estimate D2E/DX2 ! ! A8 A(3,1,14) 85.4277 estimate D2E/DX2 ! ! A9 A(4,1,13) 82.2222 estimate D2E/DX2 ! ! A10 A(4,1,14) 122.6693 estimate D2E/DX2 ! ! A11 A(13,1,14) 43.6031 estimate D2E/DX2 ! ! A12 A(1,2,5) 120.5153 estimate D2E/DX2 ! ! A13 A(1,2,16) 118.1762 estimate D2E/DX2 ! ! A14 A(5,2,16) 118.1753 estimate D2E/DX2 ! ! A15 A(2,5,6) 118.9956 estimate D2E/DX2 ! ! A16 A(2,5,7) 118.9046 estimate D2E/DX2 ! ! A17 A(2,5,8) 101.8609 estimate D2E/DX2 ! ! A18 A(2,5,10) 127.3572 estimate D2E/DX2 ! ! A19 A(2,5,11) 90.537 estimate D2E/DX2 ! ! A20 A(6,5,7) 113.8264 estimate D2E/DX2 ! ! A21 A(6,5,10) 87.0312 estimate D2E/DX2 ! ! A22 A(6,5,11) 85.4326 estimate D2E/DX2 ! ! A23 A(7,5,10) 82.2301 estimate D2E/DX2 ! ! A24 A(7,5,11) 122.6767 estimate D2E/DX2 ! ! A25 A(10,5,11) 43.6031 estimate D2E/DX2 ! ! A26 A(5,8,9) 101.8609 estimate D2E/DX2 ! ! A27 A(6,8,7) 43.6031 estimate D2E/DX2 ! ! A28 A(6,8,9) 127.3572 estimate D2E/DX2 ! ! A29 A(6,8,10) 87.0313 estimate D2E/DX2 ! ! A30 A(6,8,11) 82.2299 estimate D2E/DX2 ! ! A31 A(7,8,9) 90.537 estimate D2E/DX2 ! ! A32 A(7,8,10) 85.4328 estimate D2E/DX2 ! ! A33 A(7,8,11) 122.6765 estimate D2E/DX2 ! ! A34 A(9,8,10) 118.9955 estimate D2E/DX2 ! ! A35 A(9,8,11) 118.9047 estimate D2E/DX2 ! ! A36 A(10,8,11) 113.8263 estimate D2E/DX2 ! ! A37 A(8,9,12) 120.5154 estimate D2E/DX2 ! ! A38 A(8,9,15) 118.1752 estimate D2E/DX2 ! ! A39 A(12,9,15) 118.1762 estimate D2E/DX2 ! ! A40 A(1,12,9) 101.8597 estimate D2E/DX2 ! ! A41 A(3,12,4) 43.6031 estimate D2E/DX2 ! ! A42 A(3,12,9) 127.3558 estimate D2E/DX2 ! ! A43 A(3,12,13) 87.0282 estimate D2E/DX2 ! ! A44 A(3,12,14) 82.2221 estimate D2E/DX2 ! ! A45 A(4,12,9) 90.537 estimate D2E/DX2 ! ! A46 A(4,12,13) 85.4279 estimate D2E/DX2 ! ! A47 A(4,12,14) 122.6691 estimate D2E/DX2 ! ! A48 A(9,12,13) 118.9976 estimate D2E/DX2 ! ! A49 A(9,12,14) 118.9078 estimate D2E/DX2 ! ! A50 A(13,12,14) 113.8281 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.6455 estimate D2E/DX2 ! ! D2 D(3,1,2,16) 18.0124 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -35.8731 estimate D2E/DX2 ! ! D4 D(4,1,2,16) 164.4938 estimate D2E/DX2 ! ! D5 D(12,1,2,5) 68.4337 estimate D2E/DX2 ! ! D6 D(12,1,2,16) -91.1994 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 67.2493 estimate D2E/DX2 ! ! D8 D(13,1,2,16) -92.3838 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 92.5763 estimate D2E/DX2 ! ! D10 D(14,1,2,16) -67.0568 estimate D2E/DX2 ! ! D11 D(1,1,12,13) 0.0 estimate D2E/DX2 ! ! D12 D(1,1,12,14) 0.0 estimate D2E/DX2 ! ! D13 D(2,1,12,9) -54.9505 estimate D2E/DX2 ! ! D14 D(1,2,5,6) -177.6533 estimate D2E/DX2 ! ! D15 D(1,2,5,7) 35.8788 estimate D2E/DX2 ! ! D16 D(1,2,5,8) -68.4367 estimate D2E/DX2 ! ! D17 D(1,2,5,10) -67.2533 estimate D2E/DX2 ! ! D18 D(1,2,5,11) -92.5783 estimate D2E/DX2 ! ! D19 D(16,2,5,6) -18.0201 estimate D2E/DX2 ! ! D20 D(16,2,5,7) -164.4879 estimate D2E/DX2 ! ! D21 D(16,2,5,8) 91.1965 estimate D2E/DX2 ! ! D22 D(16,2,5,10) 92.3799 estimate D2E/DX2 ! ! D23 D(16,2,5,11) 67.0549 estimate D2E/DX2 ! ! D24 D(1,3,12,12) 0.0 estimate D2E/DX2 ! ! D25 D(1,4,12,12) 0.0 estimate D2E/DX2 ! ! D26 D(2,5,8,9) 54.9528 estimate D2E/DX2 ! ! D27 D(5,5,8,10) 0.0 estimate D2E/DX2 ! ! D28 D(5,5,8,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,8,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,7,8,8) 0.0 estimate D2E/DX2 ! ! D31 D(5,8,9,12) -68.4365 estimate D2E/DX2 ! ! D32 D(5,8,9,15) 91.1967 estimate D2E/DX2 ! ! D33 D(6,8,9,12) -67.2532 estimate D2E/DX2 ! ! D34 D(6,8,9,15) 92.3801 estimate D2E/DX2 ! ! D35 D(7,8,9,12) -92.5781 estimate D2E/DX2 ! ! D36 D(7,8,9,15) 67.0551 estimate D2E/DX2 ! ! D37 D(10,8,9,12) -177.6532 estimate D2E/DX2 ! ! D38 D(10,8,9,15) -18.02 estimate D2E/DX2 ! ! D39 D(11,8,9,12) 35.8788 estimate D2E/DX2 ! ! D40 D(11,8,9,15) -164.488 estimate D2E/DX2 ! ! D41 D(8,9,12,1) 68.4336 estimate D2E/DX2 ! ! D42 D(8,9,12,3) 67.2492 estimate D2E/DX2 ! ! D43 D(8,9,12,4) 92.5761 estimate D2E/DX2 ! ! D44 D(8,9,12,13) 177.6455 estimate D2E/DX2 ! ! D45 D(8,9,12,14) -35.8731 estimate D2E/DX2 ! ! D46 D(15,9,12,1) -91.1995 estimate D2E/DX2 ! ! D47 D(15,9,12,3) -92.3839 estimate D2E/DX2 ! ! D48 D(15,9,12,4) -67.0569 estimate D2E/DX2 ! ! D49 D(15,9,12,13) 18.0125 estimate D2E/DX2 ! ! D50 D(15,9,12,14) 164.4938 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977078 1.206216 0.256707 2 6 0 -1.412593 0.000001 -0.277409 3 1 0 -1.299563 2.125578 -0.199903 4 1 0 -0.823193 1.279071 1.317456 5 6 0 -0.976993 -1.206239 0.256726 6 1 0 -1.299551 -2.125601 -0.199835 7 1 0 -0.823210 -1.279056 1.317497 8 6 0 0.977009 -1.206228 -0.256726 9 6 0 1.412593 0.000018 0.277408 10 1 0 1.299580 -2.125585 0.199837 11 1 0 0.823223 -1.279050 -1.317496 12 6 0 0.977062 1.206228 -0.256706 13 1 0 1.299539 2.125594 0.199904 14 1 0 0.823174 1.279083 -1.317456 15 1 0 1.803930 0.000004 1.279578 16 1 0 -1.803928 -0.000018 -1.279580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389212 0.000000 3 H 1.075972 2.129991 0.000000 4 H 1.074327 2.127677 1.801634 0.000000 5 C 2.412455 1.389266 3.378397 2.706579 0.000000 6 H 3.378376 2.130019 4.251179 3.757776 1.075974 7 H 2.706572 2.127695 3.757786 2.558127 1.074331 8 C 3.146737 2.676866 4.035708 3.448983 2.020336 9 C 2.676914 2.879149 3.478739 2.777844 2.676865 10 H 4.035753 3.478759 4.998773 4.164964 2.455854 11 H 3.449021 2.777881 4.164940 4.024629 2.392541 12 C 2.020459 2.676913 2.455902 2.392533 3.146735 13 H 2.455904 3.478740 2.629672 2.543917 4.035707 14 H 2.392531 2.777842 2.543913 3.106974 3.448982 15 H 3.199252 3.573545 4.042103 2.922195 3.199184 16 H 2.121051 1.075867 2.436852 3.056551 2.121090 6 7 8 9 10 6 H 0.000000 7 H 1.801620 0.000000 8 C 2.455852 2.392544 0.000000 9 C 3.478757 2.777883 1.389266 0.000000 10 H 2.629681 2.544015 1.075974 2.130018 0.000000 11 H 2.544009 3.107077 1.074330 2.127696 1.801620 12 C 4.035752 3.449020 2.412456 1.389212 3.378377 13 H 4.998772 4.164939 3.378397 2.129990 4.251178 14 H 4.164963 4.024628 2.706581 2.127677 3.757779 15 H 4.042085 2.922207 2.121090 1.075867 2.436870 16 H 2.436872 3.056559 3.199184 3.573544 4.042087 11 12 13 14 15 11 H 0.000000 12 C 2.706575 0.000000 13 H 3.757789 1.075972 0.000000 14 H 2.558133 1.074327 1.801634 0.000000 15 H 3.056559 2.121051 2.436850 3.056551 0.000000 16 H 2.922205 3.199251 4.042104 2.922191 4.423338 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 0.977078 -1.206216 0.256707 2 6 0 1.412593 -0.000001 -0.277409 3 1 0 1.299563 -2.125578 -0.199903 4 1 0 0.823193 -1.279071 1.317456 5 6 0 0.976993 1.206239 0.256726 6 1 0 1.299551 2.125601 -0.199835 7 1 0 0.823210 1.279056 1.317497 8 6 0 -0.977009 1.206228 -0.256726 9 6 0 -1.412593 -0.000018 0.277408 10 1 0 -1.299580 2.125585 0.199837 11 1 0 -0.823223 1.279050 -1.317496 12 6 0 -0.977062 -1.206228 -0.256706 13 1 0 -1.299539 -2.125594 0.199904 14 1 0 -0.823174 -1.279083 -1.317456 15 1 0 -1.803930 -0.000004 1.279578 16 1 0 1.803928 0.000018 -1.279580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902121 4.0340270 2.4715723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7582489613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321569 A.U. after 11 cycles Convg = 0.3232D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03224 -0.95528 -0.87202 Alpha occ. eigenvalues -- -0.76465 -0.74759 -0.65467 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57230 -0.52886 -0.50792 -0.50762 -0.50299 Alpha occ. eigenvalues -- -0.47890 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14420 0.20677 0.27990 0.28786 0.30957 Alpha virt. eigenvalues -- 0.32791 0.33105 0.34107 0.37750 0.38027 Alpha virt. eigenvalues -- 0.38462 0.38808 0.41884 0.53036 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57360 0.88000 0.88844 0.89388 Alpha virt. eigenvalues -- 0.93606 0.97937 0.98253 1.06958 1.07135 Alpha virt. eigenvalues -- 1.07495 1.09160 1.12118 1.14680 1.20042 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29570 1.31539 1.33169 Alpha virt. eigenvalues -- 1.34286 1.38370 1.40628 1.41968 1.43364 Alpha virt. eigenvalues -- 1.45976 1.48783 1.61279 1.62771 1.67704 Alpha virt. eigenvalues -- 1.77736 1.95839 2.00059 2.28309 2.30768 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373252 0.438507 0.387615 0.397060 -0.112824 0.003389 2 C 0.438507 5.303533 -0.044512 -0.049659 0.438416 -0.044508 3 H 0.387615 -0.044512 0.471827 -0.024065 0.003388 -0.000062 4 H 0.397060 -0.049659 -0.024065 0.474329 0.000562 -0.000042 5 C -0.112824 0.438416 0.003388 0.000562 5.373236 0.387612 6 H 0.003389 -0.044508 -0.000062 -0.000042 0.387612 0.471835 7 H 0.000562 -0.049659 -0.000042 0.001849 0.397052 -0.024065 8 C -0.018520 -0.055800 0.000188 0.000460 0.093434 -0.010616 9 C -0.055789 -0.052693 0.001087 -0.006370 -0.055800 0.001088 10 H 0.000188 0.001088 0.000000 -0.000011 -0.010616 -0.000293 11 H 0.000460 -0.006368 -0.000011 -0.000005 -0.020986 -0.000564 12 C 0.093290 -0.055789 -0.010608 -0.020982 -0.018520 0.000188 13 H -0.010608 0.001087 -0.000294 -0.000565 0.000188 0.000000 14 H -0.020982 -0.006370 -0.000565 0.000957 0.000460 -0.000011 15 H 0.000220 0.000009 -0.000016 0.000397 0.000220 -0.000016 16 H -0.042414 0.407727 -0.002381 0.002273 -0.042411 -0.002381 7 8 9 10 11 12 1 C 0.000562 -0.018520 -0.055789 0.000188 0.000460 0.093290 2 C -0.049659 -0.055800 -0.052693 0.001088 -0.006368 -0.055789 3 H -0.000042 0.000188 0.001087 0.000000 -0.000011 -0.010608 4 H 0.001849 0.000460 -0.006370 -0.000011 -0.000005 -0.020982 5 C 0.397052 0.093434 -0.055800 -0.010616 -0.020986 -0.018520 6 H -0.024065 -0.010616 0.001088 -0.000293 -0.000564 0.000188 7 H 0.474344 -0.020986 -0.006368 -0.000564 0.000957 0.000460 8 C -0.020986 5.373235 0.438416 0.387612 0.397052 -0.112824 9 C -0.006368 0.438416 5.303533 -0.044508 -0.049659 0.438506 10 H -0.000564 0.387612 -0.044508 0.471835 -0.024065 0.003389 11 H 0.000957 0.397052 -0.049659 -0.024065 0.474344 0.000562 12 C 0.000460 -0.112824 0.438506 0.003389 0.000562 5.373253 13 H -0.000011 0.003388 -0.044512 -0.000062 -0.000042 0.387615 14 H -0.000005 0.000562 -0.049659 -0.000042 0.001849 0.397060 15 H 0.000397 -0.042411 0.407727 -0.002381 0.002273 -0.042414 16 H 0.002273 0.000220 0.000009 -0.000016 0.000397 0.000220 13 14 15 16 1 C -0.010608 -0.020982 0.000220 -0.042414 2 C 0.001087 -0.006370 0.000009 0.407727 3 H -0.000294 -0.000565 -0.000016 -0.002381 4 H -0.000565 0.000957 0.000397 0.002273 5 C 0.000188 0.000460 0.000220 -0.042411 6 H 0.000000 -0.000011 -0.000016 -0.002381 7 H -0.000011 -0.000005 0.000397 0.002273 8 C 0.003388 0.000562 -0.042411 0.000220 9 C -0.044512 -0.049659 0.407727 0.000009 10 H -0.000062 -0.000042 -0.002381 -0.000016 11 H -0.000042 0.001849 0.002273 0.000397 12 C 0.387615 0.397060 -0.042414 0.000220 13 H 0.471827 -0.024065 -0.002381 -0.000016 14 H -0.024065 0.474329 0.002273 0.000397 15 H -0.002381 0.002273 0.468788 0.000004 16 H -0.000016 0.000397 0.000004 0.468788 Mulliken atomic charges: 1 1 C -0.433406 2 C -0.225009 3 H 0.218450 4 H 0.223812 5 C -0.433410 6 H 0.218448 7 H 0.223805 8 C -0.433411 9 C -0.225009 10 H 0.218448 11 H 0.223805 12 C -0.433406 13 H 0.218450 14 H 0.223812 15 H 0.207311 16 H 0.207311 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 2 C -0.017698 5 C 0.008843 8 C 0.008842 9 C -0.017697 12 C 0.008855 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3888 YY= -35.6399 ZZ= -36.8720 XY= -0.0001 XZ= -2.0246 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4218 YY= 3.3270 ZZ= 2.0949 XY= -0.0001 XZ= -2.0246 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6826 YYYY= -308.2925 ZZZZ= -86.4861 XXXY= -0.0004 XXXZ= -13.2266 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.6474 ZZZY= 0.0000 XXYY= -111.5512 XXZZ= -73.4539 YYZZ= -68.8042 XXYZ= 0.0000 YYXZ= -4.0331 ZZXY= 0.0000 N-N= 2.317582489613D+02 E-N=-1.001856849924D+03 KE= 2.312265437659D+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 0.000017838 0.000043519 -0.000012931 2 6 0.000066444 0.000000336 -0.000039590 3 1 -0.000092596 0.000016338 0.000057751 4 1 0.000005313 -0.000037940 -0.000069356 5 6 0.000057858 -0.000043400 -0.000023643 6 1 -0.000092431 -0.000016220 0.000057219 7 1 0.000005730 0.000037347 -0.000069447 8 6 -0.000058110 -0.000043341 0.000023734 9 6 -0.000066377 0.000000297 0.000039748 10 1 0.000092304 -0.000016217 -0.000057233 11 1 -0.000005489 0.000037492 0.000069383 12 6 -0.000017772 0.000043538 0.000012825 13 1 0.000092435 0.000016365 -0.000057783 14 1 -0.000005177 -0.000037975 0.000069388 15 1 -0.000002424 -0.000000063 -0.000004138 16 1 0.000002454 -0.000000076 0.000004073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092596 RMS 0.000046076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Near-zero distance in Tors. Error termination via Lnk1e in /apps/gaussian/g09_c01/g09/l103.exe at Fri Mar 15 21:05:34 2013. Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1