Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34256/Gau-27034.inp -scrdir=/home/scan-user-1/run/34256/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 27035. 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 14-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4889703.cx1/rwf --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=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=-5,116=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=1,71=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; ---- Opt2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.38142 B2 1.38142 B3 2.14014 B4 1.38142 B5 1.38142 B6 1.07392 B7 1.07639 B8 1.07639 B9 1.07448 B10 1.07392 B11 1.07448 B12 1.07392 B13 1.07448 B14 1.07448 B15 1.07392 A1 121.69014 A2 103.38476 A3 103.38476 A4 121.69014 A5 119.63706 A6 117.44729 A7 117.44729 A8 118.83478 A9 119.63706 A10 118.83478 A11 119.63706 A12 118.83478 A13 91.38504 A14 101.06953 D1 -64.75097 D2 0. D3 64.75097 D4 176.00148 D5 -93.85171 D6 -93.85171 D7 34.41915 D8 -176.00148 D9 -34.41915 D10 -176.00148 D11 34.41915 D12 120.10919 D13 -124.36763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.1401 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.0745 estimate D2E/DX2 ! ! R5 R(2,3) 1.3814 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1401 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0745 estimate D2E/DX2 ! ! R10 R(4,5) 1.3814 estimate D2E/DX2 ! ! R11 R(4,15) 1.0745 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3814 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0745 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3848 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6371 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8348 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0695 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.385 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.7144 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6901 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4473 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4473 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3848 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6371 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8348 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0695 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.385 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.7144 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3848 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.385 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0695 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8348 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6371 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.7144 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6901 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4473 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4473 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3848 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.385 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0695 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8348 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6371 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.7144 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.751 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.8517 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.0015 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3988 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.4192 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9782 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1092 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3676 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3676 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.5232 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1092 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.5232 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.751 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.0015 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.4192 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.8517 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.3988 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9782 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1092 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3676 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3676 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.5232 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1092 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.5232 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.751 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.8517 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.4192 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9782 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.0015 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.3988 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.751 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.4192 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -176.0015 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.8517 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9782 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.3988 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 6 0 0.000000 0.000000 1.381416 3 6 0 1.175449 0.000000 2.107109 4 6 0 2.063535 -1.883095 1.611691 5 6 0 1.153485 -2.445845 0.737945 6 6 0 0.888086 -1.883095 -0.495418 7 1 0 -0.931153 -0.065088 -0.531058 8 1 0 -0.889384 -0.348498 1.877558 9 1 0 0.411228 -3.106310 1.152013 10 1 0 1.686112 -1.396757 -1.025651 11 1 0 0.128060 -2.311039 -1.121940 12 1 0 0.776471 0.532042 -0.518208 13 1 0 1.138169 -0.065088 3.178407 14 1 0 2.024293 0.532042 1.718636 15 1 0 2.933934 -1.396757 1.211194 16 1 0 2.197382 -2.311039 2.587526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412797 1.381416 0.000000 4 C 3.225178 2.803079 2.140136 0.000000 5 C 2.803079 2.779702 2.803079 1.381416 0.000000 6 C 2.140136 2.803079 3.225178 2.412797 1.381416 7 H 1.073921 2.128108 3.376675 4.106663 3.409412 8 H 2.106580 1.076388 2.106580 3.338473 3.141798 9 H 3.338473 3.141798 3.338473 2.106580 1.076388 10 H 2.417822 3.253902 3.467837 2.708236 2.120035 11 H 2.572169 3.409412 4.106663 3.376675 2.128108 12 H 1.074484 2.120035 2.708236 3.467837 3.253902 13 H 3.376675 2.128108 1.073921 2.572169 3.409412 14 H 2.708236 2.120035 1.074484 2.417822 3.253902 15 H 3.467837 3.253902 2.417822 1.074484 2.120035 16 H 4.106663 3.409412 2.572169 1.073921 2.128108 6 7 8 9 10 6 C 0.000000 7 H 2.572169 0.000000 8 H 3.338473 2.425592 0.000000 9 H 2.106580 3.726090 3.134252 0.000000 10 H 1.074484 2.977926 4.020031 3.047970 0.000000 11 H 1.073921 2.552522 3.726090 2.425592 1.809064 12 H 2.417822 1.809064 3.047970 4.020031 2.192079 13 H 4.106663 4.247615 2.425592 3.726090 4.443837 14 H 3.467837 3.761962 3.047970 4.020031 3.371312 15 H 2.708236 4.443837 4.020031 3.047970 2.561354 16 H 3.376675 4.955562 3.726090 2.425592 3.761962 11 12 13 14 15 11 H 0.000000 12 H 2.977926 0.000000 13 H 4.955562 3.761962 0.000000 14 H 4.443837 2.561354 1.809064 0.000000 15 H 3.761962 3.371312 2.977926 2.192079 0.000000 16 H 4.247615 4.443837 2.552522 2.977926 1.809064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206398 1.070068 0.178313 2 6 0 0.000000 1.389851 -0.413846 3 6 0 -1.206398 1.070068 0.178313 4 6 0 -1.206398 -1.070068 0.178313 5 6 0 0.000000 -1.389851 -0.413846 6 6 0 1.206398 -1.070068 0.178313 7 1 0 2.123807 1.276261 -0.340485 8 1 0 0.000000 1.567126 -1.475535 9 1 0 0.000000 -1.567126 -1.475535 10 1 0 1.280677 -1.096040 1.249912 11 1 0 2.123807 -1.276261 -0.340485 12 1 0 1.280677 1.096040 1.249912 13 1 0 -2.123807 1.276261 -0.340485 14 1 0 -1.280677 1.096040 1.249912 15 1 0 -1.280677 -1.096040 1.249912 16 1 0 -2.123807 -1.276261 -0.340485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350212 3.7583912 2.3800870 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 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 228.8276603784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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=19757897. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540486169 A.U. after 12 cycles Convg = 0.2969D-08 -V/T = 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17907 -10.17907 -10.17907 -10.17906 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80359 -0.75961 -0.69096 -0.63894 Alpha occ. eigenvalues -- -0.56778 -0.52629 -0.48260 -0.45117 -0.43952 Alpha occ. eigenvalues -- -0.39937 -0.38165 -0.37373 -0.35306 -0.34428 Alpha occ. eigenvalues -- -0.33458 -0.23461 -0.20695 Alpha virt. eigenvalues -- 0.00098 0.02217 0.09750 0.11799 0.13192 Alpha virt. eigenvalues -- 0.14514 0.14697 0.17898 0.18952 0.19798 Alpha virt. eigenvalues -- 0.20293 0.23937 0.24198 0.26939 0.33062 Alpha virt. eigenvalues -- 0.36952 0.41464 0.48181 0.50554 0.54227 Alpha virt. eigenvalues -- 0.55705 0.55977 0.57929 0.61237 0.62064 Alpha virt. eigenvalues -- 0.64046 0.64998 0.67851 0.72204 0.74154 Alpha virt. eigenvalues -- 0.78726 0.80568 0.84661 0.86293 0.88310 Alpha virt. eigenvalues -- 0.88538 0.89225 0.90483 0.91752 0.93631 Alpha virt. eigenvalues -- 0.95233 0.96970 0.99348 1.02544 1.13151 Alpha virt. eigenvalues -- 1.15349 1.22159 1.24552 1.29287 1.42457 Alpha virt. eigenvalues -- 1.52190 1.55522 1.56346 1.63372 1.66409 Alpha virt. eigenvalues -- 1.73483 1.77622 1.82350 1.86833 1.91889 Alpha virt. eigenvalues -- 1.97196 2.03268 2.05903 2.07537 2.10056 Alpha virt. eigenvalues -- 2.10198 2.17875 2.19775 2.27050 2.27214 Alpha virt. eigenvalues -- 2.32445 2.33683 2.38860 2.52111 2.53123 Alpha virt. eigenvalues -- 2.59514 2.60993 2.77416 2.82971 2.87286 Alpha virt. eigenvalues -- 2.92553 4.14226 4.27743 4.31840 4.40361 Alpha virt. eigenvalues -- 4.43179 4.54729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096543 0.575881 -0.041915 -0.025129 -0.029058 0.108824 2 C 0.575881 4.717953 0.575881 -0.029058 -0.050036 -0.029058 3 C -0.041915 0.575881 5.096543 0.108824 -0.029058 -0.025129 4 C -0.025129 -0.029058 0.108824 5.096543 0.575881 -0.041915 5 C -0.029058 -0.050036 -0.029058 0.575881 4.717953 0.575881 6 C 0.108824 -0.029058 -0.025129 -0.041915 0.575881 5.096543 7 H 0.366586 -0.025953 0.005721 0.000257 0.000407 -0.008860 8 H -0.056226 0.380606 -0.056226 0.000435 -0.001402 0.000435 9 H 0.000435 -0.001402 0.000435 -0.056226 0.380606 -0.056226 10 H -0.014694 -0.001678 0.001410 -0.009743 -0.035301 0.372667 11 H -0.008860 0.000407 0.000257 0.005721 -0.025953 0.366586 12 H 0.372667 -0.035301 -0.009743 0.001410 -0.001678 -0.014694 13 H 0.005721 -0.025953 0.366586 -0.008860 0.000407 0.000257 14 H -0.009743 -0.035301 0.372667 -0.014694 -0.001678 0.001410 15 H 0.001410 -0.001678 -0.014694 0.372667 -0.035301 -0.009743 16 H 0.000257 0.000407 -0.008860 0.366586 -0.025953 0.005721 7 8 9 10 11 12 1 C 0.366586 -0.056226 0.000435 -0.014694 -0.008860 0.372667 2 C -0.025953 0.380606 -0.001402 -0.001678 0.000407 -0.035301 3 C 0.005721 -0.056226 0.000435 0.001410 0.000257 -0.009743 4 C 0.000257 0.000435 -0.056226 -0.009743 0.005721 0.001410 5 C 0.000407 -0.001402 0.380606 -0.035301 -0.025953 -0.001678 6 C -0.008860 0.000435 -0.056226 0.372667 0.366586 -0.014694 7 H 0.567251 -0.007526 0.000077 0.001113 -0.002164 -0.042001 8 H -0.007526 0.619728 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619728 0.006187 -0.007526 -0.000072 10 H 0.001113 -0.000072 0.006187 0.574935 -0.042001 -0.005137 11 H -0.002164 0.000077 -0.007526 -0.042001 0.567251 0.001113 12 H -0.042001 0.006187 -0.000072 -0.005137 0.001113 0.574935 13 H -0.000240 -0.007526 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006187 -0.000072 -0.000226 -0.000011 0.005336 15 H -0.000011 -0.000072 0.006187 0.005336 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007526 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009743 0.001410 0.000257 2 C -0.025953 -0.035301 -0.001678 0.000407 3 C 0.366586 0.372667 -0.014694 -0.008860 4 C -0.008860 -0.014694 0.372667 0.366586 5 C 0.000407 -0.001678 -0.035301 -0.025953 6 C 0.000257 0.001410 -0.009743 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007526 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007526 10 H -0.000011 -0.000226 0.005336 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005336 -0.000226 -0.000011 13 H 0.567251 -0.042001 0.001113 -0.002164 14 H -0.042001 0.574935 -0.005137 0.001113 15 H 0.001113 -0.005137 0.574935 -0.042001 16 H -0.002164 0.001113 -0.042001 0.567251 Mulliken atomic charges: 1 1 C -0.342698 2 C -0.015716 3 C -0.342698 4 C -0.342698 5 C -0.015716 6 C -0.342698 7 H 0.145400 8 H 0.115774 9 H 0.115774 10 H 0.147269 11 H 0.145400 12 H 0.147269 13 H 0.145400 14 H 0.147269 15 H 0.147269 16 H 0.145400 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050029 2 C 0.100059 3 C -0.050029 4 C -0.050029 5 C 0.100059 6 C -0.050029 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.5651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0560 Tot= 0.0560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5382 YY= -42.6481 ZZ= -35.4739 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3485 YY= -4.7613 ZZ= 2.4128 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1655 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6057 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1686 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9760 YYYY= -413.4007 ZZZZ= -93.7984 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8692 XXZZ= -68.7260 YYZZ= -75.5430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288276603784D+02 E-N=-1.000074446220D+03 KE= 2.325243223217D+02 Symmetry A1 KE= 7.476254576355D+01 Symmetry A2 KE= 3.991008524852D+01 Symmetry B1 KE= 4.140479519861D+01 Symmetry B2 KE= 7.644689611099D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000734744 -0.002613245 -0.001956030 2 6 -0.002279563 0.009396337 0.001271652 3 6 0.001278409 -0.002613245 0.001652747 4 6 -0.000752678 0.001693464 0.002785787 5 6 0.005611542 -0.007335931 -0.003130394 6 6 -0.002765831 0.001693464 -0.000822990 7 1 -0.008115758 0.000734936 -0.004943971 8 1 -0.008287399 -0.003937289 0.004623119 9 1 -0.007420283 -0.005775919 0.004139399 10 1 0.006520953 0.003502424 -0.004868509 11 1 -0.005733875 -0.004315598 -0.006272702 12 1 0.005897486 0.004824420 -0.004520709 13 1 -0.000056580 0.000734936 0.009502903 14 1 0.006944777 0.004824420 -0.002643337 15 1 0.007568243 0.003502424 -0.002991137 16 1 0.002325302 -0.004315598 0.008174172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009502903 RMS 0.004837925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012913897 RMS 0.004337310 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01524 0.02413 0.02455 0.03766 Eigenvalues --- 0.04413 0.04589 0.05554 0.05667 0.06235 Eigenvalues --- 0.06400 0.06679 0.06691 0.06904 0.07408 Eigenvalues --- 0.07984 0.08082 0.08282 0.08318 0.08323 Eigenvalues --- 0.08818 0.10018 0.11741 0.14987 0.15006 Eigenvalues --- 0.15961 0.19310 0.22147 0.36434 0.36434 Eigenvalues --- 0.36669 0.36669 0.36669 0.36669 0.36739 Eigenvalues --- 0.36739 0.36739 0.36739 0.43686 0.46395 Eigenvalues --- 0.48334 0.48844 RFO step: Lambda=-5.33389664D-03 EMin= 6.75910402D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03046116 RMS(Int)= 0.00012442 Iteration 2 RMS(Cart)= 0.00009988 RMS(Int)= 0.00004936 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004936 ClnCor: largest displacement from symmetrization is 5.96D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.01291 0.00000 0.02615 0.02615 2.63665 R2 4.04427 0.00645 0.00000 0.08929 0.08929 4.13356 R3 2.02942 0.00944 0.00000 0.02532 0.02532 2.05474 R4 2.03048 0.00883 0.00000 0.02374 0.02374 2.05422 R5 2.61050 0.01291 0.00000 0.02615 0.02615 2.63665 R6 2.03408 0.01025 0.00000 0.02774 0.02774 2.06181 R7 4.04427 0.00645 0.00000 0.08929 0.08929 4.13356 R8 2.02942 0.00944 0.00000 0.02532 0.02532 2.05474 R9 2.03048 0.00883 0.00000 0.02374 0.02374 2.05422 R10 2.61050 0.01291 0.00000 0.02615 0.02615 2.63665 R11 2.03048 0.00883 0.00000 0.02374 0.02374 2.05422 R12 2.02942 0.00944 0.00000 0.02532 0.02532 2.05474 R13 2.61050 0.01291 0.00000 0.02615 0.02615 2.63665 R14 2.03408 0.01025 0.00000 0.02774 0.02774 2.06181 R15 2.03048 0.00883 0.00000 0.02374 0.02374 2.05422 R16 2.02942 0.00944 0.00000 0.02532 0.02532 2.05474 A1 1.80440 0.00058 0.00000 0.01106 0.01097 1.81538 A2 2.08806 -0.00012 0.00000 0.00056 0.00042 2.08848 A3 2.07406 -0.00007 0.00000 -0.00349 -0.00351 2.07054 A4 1.76400 0.00089 0.00000 0.00976 0.00974 1.77374 A5 1.59497 -0.00046 0.00000 -0.00195 -0.00191 1.59306 A6 2.00214 -0.00036 0.00000 -0.00733 -0.00737 1.99477 A7 2.12389 0.00034 0.00000 0.00275 0.00264 2.12653 A8 2.04984 -0.00033 0.00000 -0.00523 -0.00530 2.04455 A9 2.04984 -0.00033 0.00000 -0.00523 -0.00530 2.04455 A10 1.80440 0.00058 0.00000 0.01106 0.01097 1.81538 A11 2.08806 -0.00012 0.00000 0.00056 0.00042 2.08848 A12 2.07406 -0.00007 0.00000 -0.00349 -0.00351 2.07054 A13 1.76400 0.00089 0.00000 0.00976 0.00974 1.77374 A14 1.59497 -0.00046 0.00000 -0.00195 -0.00191 1.59306 A15 2.00214 -0.00036 0.00000 -0.00733 -0.00737 1.99477 A16 1.80440 0.00058 0.00000 0.01106 0.01097 1.81538 A17 1.59497 -0.00046 0.00000 -0.00195 -0.00191 1.59306 A18 1.76400 0.00089 0.00000 0.00976 0.00974 1.77374 A19 2.07406 -0.00007 0.00000 -0.00349 -0.00351 2.07054 A20 2.08806 -0.00012 0.00000 0.00056 0.00042 2.08848 A21 2.00214 -0.00036 0.00000 -0.00733 -0.00737 1.99477 A22 2.12389 0.00034 0.00000 0.00275 0.00264 2.12653 A23 2.04984 -0.00033 0.00000 -0.00523 -0.00530 2.04455 A24 2.04984 -0.00033 0.00000 -0.00523 -0.00530 2.04455 A25 1.80440 0.00058 0.00000 0.01106 0.01097 1.81538 A26 1.59497 -0.00046 0.00000 -0.00195 -0.00191 1.59306 A27 1.76400 0.00089 0.00000 0.00976 0.00974 1.77374 A28 2.07406 -0.00007 0.00000 -0.00349 -0.00351 2.07054 A29 2.08806 -0.00012 0.00000 0.00056 0.00042 2.08848 A30 2.00214 -0.00036 0.00000 -0.00733 -0.00737 1.99477 D1 1.13012 -0.00140 0.00000 -0.02469 -0.02472 1.10540 D2 -1.63802 -0.00038 0.00000 -0.00034 -0.00036 -1.63838 D3 3.07181 0.00006 0.00000 -0.00450 -0.00453 3.06728 D4 0.30367 0.00108 0.00000 0.01985 0.01983 0.32350 D5 -0.60073 -0.00117 0.00000 -0.02783 -0.02780 -0.62853 D6 2.91432 -0.00015 0.00000 -0.00347 -0.00344 2.91088 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09630 0.00011 0.00000 0.00236 0.00239 -2.09392 D9 2.17062 0.00048 0.00000 0.00915 0.00922 2.17985 D10 -2.17062 -0.00048 0.00000 -0.00915 -0.00922 -2.17985 D11 2.01626 -0.00036 0.00000 -0.00680 -0.00684 2.00942 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09630 -0.00011 0.00000 -0.00236 -0.00239 2.09392 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01626 0.00036 0.00000 0.00680 0.00684 -2.00942 D16 -1.13012 0.00140 0.00000 0.02469 0.02472 -1.10540 D17 -3.07181 -0.00006 0.00000 0.00450 0.00453 -3.06728 D18 0.60073 0.00117 0.00000 0.02783 0.02780 0.62853 D19 1.63802 0.00038 0.00000 0.00034 0.00036 1.63838 D20 -0.30367 -0.00108 0.00000 -0.01985 -0.01983 -0.32350 D21 -2.91432 0.00015 0.00000 0.00347 0.00344 -2.91088 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09630 -0.00011 0.00000 -0.00236 -0.00239 2.09392 D24 -2.17062 -0.00048 0.00000 -0.00915 -0.00922 -2.17985 D25 2.17062 0.00048 0.00000 0.00915 0.00922 2.17985 D26 -2.01626 0.00036 0.00000 0.00680 0.00684 -2.00942 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09630 0.00011 0.00000 0.00236 0.00239 -2.09392 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01626 -0.00036 0.00000 -0.00680 -0.00684 2.00942 D31 1.13012 -0.00140 0.00000 -0.02469 -0.02472 1.10540 D32 -1.63802 -0.00038 0.00000 -0.00034 -0.00036 -1.63838 D33 -0.60073 -0.00117 0.00000 -0.02783 -0.02780 -0.62853 D34 2.91432 -0.00015 0.00000 -0.00347 -0.00344 2.91088 D35 3.07181 0.00006 0.00000 -0.00450 -0.00453 3.06728 D36 0.30367 0.00108 0.00000 0.01985 0.01983 0.32350 D37 -1.13012 0.00140 0.00000 0.02469 0.02472 -1.10540 D38 0.60073 0.00117 0.00000 0.02783 0.02780 0.62853 D39 -3.07181 -0.00006 0.00000 0.00450 0.00453 -3.06728 D40 1.63802 0.00038 0.00000 0.00034 0.00036 1.63838 D41 -2.91432 0.00015 0.00000 0.00347 0.00344 -2.91088 D42 -0.30367 -0.00108 0.00000 -0.01985 -0.01983 -0.32350 Item Value Threshold Converged? Maximum Force 0.012914 0.000450 NO RMS Force 0.004337 0.000300 NO Maximum Displacement 0.090707 0.001800 NO RMS Displacement 0.030466 0.001200 NO Predicted change in Energy=-2.758760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017311 0.020055 -0.005208 2 6 0 -0.015264 0.037953 1.389931 3 6 0 1.170787 0.020055 2.124575 4 6 0 2.078480 -1.904613 1.618219 5 6 0 1.172829 -2.481275 0.727154 6 6 0 0.890382 -1.904613 -0.511564 7 1 0 -0.961705 -0.035241 -0.541236 8 1 0 -0.918046 -0.311016 1.893547 9 1 0 0.422881 -3.154310 1.145512 10 1 0 1.694197 -1.410914 -1.051760 11 1 0 0.127871 -2.345573 -1.149055 12 1 0 0.766417 0.556346 -0.534199 13 1 0 1.130780 -0.035241 3.209750 14 1 0 2.032618 0.556346 1.735592 15 1 0 2.960398 -1.410914 1.218031 16 1 0 2.220356 -2.345573 2.601931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395256 0.000000 3 C 2.438761 1.395256 0.000000 4 C 3.276004 2.865212 2.187384 0.000000 5 C 2.865212 2.863101 2.865212 1.395256 0.000000 6 C 2.187384 2.865212 3.276004 2.438761 1.395256 7 H 1.087319 2.151863 3.414254 4.171393 3.485417 8 H 2.127488 1.091065 2.127488 3.405073 3.231448 9 H 3.405073 3.231448 3.405073 2.127488 1.091065 10 H 2.464184 3.314110 3.522887 2.742299 2.140568 11 H 2.631664 3.485417 4.171393 3.414254 2.151863 12 H 1.087046 2.140568 2.742299 3.522887 3.314110 13 H 3.414254 2.151863 1.087319 2.631664 3.485417 14 H 2.742299 2.140568 1.087046 2.464184 3.314110 15 H 3.522887 3.314110 2.464184 1.087046 2.140568 16 H 4.171393 3.485417 2.631664 1.087319 2.151863 6 7 8 9 10 6 C 0.000000 7 H 2.631664 0.000000 8 H 3.405073 2.450741 0.000000 9 H 2.127488 3.806677 3.231403 0.000000 10 H 1.087046 3.034291 4.087594 3.079559 0.000000 11 H 1.087319 2.625690 3.806677 2.450741 1.826589 12 H 2.464184 1.826589 3.079559 4.087594 2.235791 13 H 4.171393 4.295159 2.450741 3.806677 4.513356 14 H 3.522887 3.807872 3.079559 4.087594 3.428407 15 H 2.742299 4.513356 4.087594 3.079559 2.599080 16 H 3.414254 5.034148 3.806677 2.450741 3.807872 11 12 13 14 15 11 H 0.000000 12 H 3.034291 0.000000 13 H 5.034148 3.807872 0.000000 14 H 4.513356 2.599080 1.826589 0.000000 15 H 3.807872 3.428407 3.034291 2.235791 0.000000 16 H 4.295159 4.513356 2.625690 3.034291 1.826589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219380 1.093692 0.176866 2 6 0 0.000000 1.431551 -0.411099 3 6 0 -1.219380 1.093692 0.176866 4 6 0 -1.219380 -1.093692 0.176866 5 6 0 0.000000 -1.431551 -0.411099 6 6 0 1.219380 -1.093692 0.176866 7 1 0 2.147580 1.312845 -0.345323 8 1 0 0.000000 1.615701 -1.486511 9 1 0 0.000000 -1.615701 -1.486511 10 1 0 1.299540 -1.117895 1.260682 11 1 0 2.147580 -1.312845 -0.345323 12 1 0 1.299540 1.117895 1.260682 13 1 0 -2.147580 1.312845 -0.345323 14 1 0 -1.299540 1.117895 1.260682 15 1 0 -1.299540 -1.117895 1.260682 16 1 0 -2.147580 -1.312845 -0.345323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462110 3.5908337 2.2907295 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 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 225.3944618318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543010952 A.U. after 11 cycles Convg = 0.4496D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000424091 0.000713519 0.000723764 2 6 0.001017068 -0.001564374 -0.000567370 3 6 -0.000838638 0.000713519 -0.000019351 4 6 -0.000032482 -0.000995851 -0.000469065 5 6 -0.000584601 0.001831799 0.000326119 6 6 0.000382065 -0.000995851 0.000274050 7 1 0.000012139 0.000423533 0.000189287 8 1 -0.000026001 -0.000137193 0.000014504 9 1 -0.000114446 0.000050345 0.000063843 10 1 -0.000263937 0.000578211 -0.000001652 11 1 0.000353611 -0.000300524 -0.000001204 12 1 0.000248886 -0.000509176 -0.000287730 13 1 -0.000154688 0.000423533 -0.000109766 14 1 0.000375576 -0.000509176 -0.000060626 15 1 -0.000137247 0.000578211 0.000225452 16 1 0.000186785 -0.000300524 -0.000300256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831799 RMS 0.000558555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000724003 RMS 0.000294906 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-03 DEPred=-2.76D-03 R= 9.15D-01 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5395D-01 Trust test= 9.15D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01509 0.02420 0.02471 0.03891 Eigenvalues --- 0.04417 0.04518 0.05493 0.05592 0.06256 Eigenvalues --- 0.06426 0.06695 0.06940 0.06959 0.07370 Eigenvalues --- 0.07969 0.08078 0.08329 0.08350 0.08369 Eigenvalues --- 0.08867 0.10115 0.11723 0.14878 0.14902 Eigenvalues --- 0.16103 0.19387 0.22136 0.36001 0.36434 Eigenvalues --- 0.36542 0.36669 0.36669 0.36669 0.36739 Eigenvalues --- 0.36739 0.36739 0.36768 0.43915 0.46543 Eigenvalues --- 0.48301 0.49654 RFO step: Lambda=-6.69485498D-05 EMin= 6.64733635D-03 Quartic linear search produced a step of -0.03463. Iteration 1 RMS(Cart)= 0.00346293 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63665 -0.00069 -0.00091 -0.00010 -0.00101 2.63564 R2 4.13356 -0.00025 -0.00309 0.00054 -0.00255 4.13101 R3 2.05474 -0.00013 -0.00088 0.00090 0.00002 2.05476 R4 2.05422 0.00007 -0.00082 0.00133 0.00051 2.05473 R5 2.63665 -0.00069 -0.00091 -0.00010 -0.00101 2.63564 R6 2.06181 0.00007 -0.00096 0.00153 0.00057 2.06239 R7 4.13356 -0.00025 -0.00309 0.00054 -0.00255 4.13101 R8 2.05474 -0.00013 -0.00088 0.00090 0.00002 2.05476 R9 2.05422 0.00007 -0.00082 0.00133 0.00051 2.05473 R10 2.63665 -0.00069 -0.00091 -0.00010 -0.00101 2.63564 R11 2.05422 0.00007 -0.00082 0.00133 0.00051 2.05473 R12 2.05474 -0.00013 -0.00088 0.00090 0.00002 2.05476 R13 2.63665 -0.00069 -0.00091 -0.00010 -0.00101 2.63564 R14 2.06181 0.00007 -0.00096 0.00153 0.00057 2.06239 R15 2.05422 0.00007 -0.00082 0.00133 0.00051 2.05473 R16 2.05474 -0.00013 -0.00088 0.00090 0.00002 2.05476 A1 1.81538 -0.00024 -0.00038 -0.00296 -0.00333 1.81205 A2 2.08848 -0.00015 -0.00001 -0.00032 -0.00033 2.08815 A3 2.07054 0.00028 0.00012 0.00224 0.00235 2.07290 A4 1.77374 0.00042 -0.00034 0.00443 0.00409 1.77783 A5 1.59306 -0.00035 0.00007 -0.00436 -0.00429 1.58877 A6 1.99477 -0.00003 0.00026 -0.00039 -0.00013 1.99465 A7 2.12653 0.00072 -0.00009 0.00269 0.00259 2.12913 A8 2.04455 -0.00029 0.00018 -0.00024 -0.00007 2.04448 A9 2.04455 -0.00029 0.00018 -0.00024 -0.00007 2.04448 A10 1.81538 -0.00024 -0.00038 -0.00296 -0.00333 1.81205 A11 2.08848 -0.00015 -0.00001 -0.00032 -0.00033 2.08815 A12 2.07054 0.00028 0.00012 0.00224 0.00235 2.07290 A13 1.77374 0.00042 -0.00034 0.00443 0.00409 1.77783 A14 1.59306 -0.00035 0.00007 -0.00436 -0.00429 1.58877 A15 1.99477 -0.00003 0.00026 -0.00039 -0.00013 1.99465 A16 1.81538 -0.00024 -0.00038 -0.00296 -0.00333 1.81205 A17 1.59306 -0.00035 0.00007 -0.00436 -0.00429 1.58877 A18 1.77374 0.00042 -0.00034 0.00443 0.00409 1.77783 A19 2.07054 0.00028 0.00012 0.00224 0.00235 2.07290 A20 2.08848 -0.00015 -0.00001 -0.00032 -0.00033 2.08815 A21 1.99477 -0.00003 0.00026 -0.00039 -0.00013 1.99465 A22 2.12653 0.00072 -0.00009 0.00269 0.00259 2.12913 A23 2.04455 -0.00029 0.00018 -0.00024 -0.00007 2.04448 A24 2.04455 -0.00029 0.00018 -0.00024 -0.00007 2.04448 A25 1.81538 -0.00024 -0.00038 -0.00296 -0.00333 1.81205 A26 1.59306 -0.00035 0.00007 -0.00436 -0.00429 1.58877 A27 1.77374 0.00042 -0.00034 0.00443 0.00409 1.77783 A28 2.07054 0.00028 0.00012 0.00224 0.00235 2.07290 A29 2.08848 -0.00015 -0.00001 -0.00032 -0.00033 2.08815 A30 1.99477 -0.00003 0.00026 -0.00039 -0.00013 1.99465 D1 1.10540 0.00008 0.00086 0.00473 0.00559 1.11098 D2 -1.63838 -0.00023 0.00001 -0.00137 -0.00136 -1.63974 D3 3.06728 0.00036 0.00016 0.00801 0.00817 3.07544 D4 0.32350 0.00005 -0.00069 0.00190 0.00122 0.32472 D5 -0.62853 0.00054 0.00096 0.01091 0.01187 -0.61666 D6 2.91088 0.00024 0.00012 0.00481 0.00493 2.91580 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09392 -0.00015 -0.00008 -0.00053 -0.00062 -2.09454 D9 2.17985 -0.00008 -0.00032 0.00037 0.00004 2.17989 D10 -2.17985 0.00008 0.00032 -0.00037 -0.00004 -2.17989 D11 2.00942 -0.00006 0.00024 -0.00090 -0.00067 2.00876 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09392 0.00015 0.00008 0.00053 0.00062 2.09454 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00942 0.00006 -0.00024 0.00090 0.00067 -2.00876 D16 -1.10540 -0.00008 -0.00086 -0.00473 -0.00559 -1.11098 D17 -3.06728 -0.00036 -0.00016 -0.00801 -0.00817 -3.07544 D18 0.62853 -0.00054 -0.00096 -0.01091 -0.01187 0.61666 D19 1.63838 0.00023 -0.00001 0.00137 0.00136 1.63974 D20 -0.32350 -0.00005 0.00069 -0.00190 -0.00122 -0.32472 D21 -2.91088 -0.00024 -0.00012 -0.00481 -0.00493 -2.91580 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09392 0.00015 0.00008 0.00053 0.00062 2.09454 D24 -2.17985 0.00008 0.00032 -0.00037 -0.00004 -2.17989 D25 2.17985 -0.00008 -0.00032 0.00037 0.00004 2.17989 D26 -2.00942 0.00006 -0.00024 0.00090 0.00067 -2.00876 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09392 -0.00015 -0.00008 -0.00053 -0.00062 -2.09454 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00942 -0.00006 0.00024 -0.00090 -0.00067 2.00876 D31 1.10540 0.00008 0.00086 0.00473 0.00559 1.11098 D32 -1.63838 -0.00023 0.00001 -0.00137 -0.00136 -1.63974 D33 -0.62853 0.00054 0.00096 0.01091 0.01187 -0.61666 D34 2.91088 0.00024 0.00012 0.00481 0.00493 2.91580 D35 3.06728 0.00036 0.00016 0.00801 0.00817 3.07544 D36 0.32350 0.00005 -0.00069 0.00190 0.00122 0.32472 D37 -1.10540 -0.00008 -0.00086 -0.00473 -0.00559 -1.11098 D38 0.62853 -0.00054 -0.00096 -0.01091 -0.01187 0.61666 D39 -3.06728 -0.00036 -0.00016 -0.00801 -0.00817 -3.07544 D40 1.63838 0.00023 -0.00001 0.00137 0.00136 1.63974 D41 -2.91088 -0.00024 -0.00012 -0.00481 -0.00493 -2.91580 D42 -0.32350 -0.00005 0.00069 -0.00190 -0.00122 -0.32472 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.010083 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-3.613471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017290 0.019425 -0.005691 2 6 0 -0.013523 0.032993 1.388960 3 6 0 1.171208 0.019425 2.124811 4 6 0 2.078341 -1.904056 1.618768 5 6 0 1.170162 -2.476889 0.728642 6 6 0 0.889842 -1.904056 -0.511734 7 1 0 -0.962655 -0.031716 -0.540440 8 1 0 -0.916474 -0.316352 1.892670 9 1 0 0.419846 -3.149879 1.147205 10 1 0 1.691749 -1.406101 -1.051400 11 1 0 0.129975 -2.348524 -1.149963 12 1 0 0.768396 0.551772 -0.536308 13 1 0 1.129603 -0.031716 3.210141 14 1 0 2.035452 0.551772 1.735016 15 1 0 2.958805 -1.406101 1.219924 16 1 0 2.222233 -2.348524 2.600618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394722 0.000000 3 C 2.439583 1.394722 0.000000 4 C 3.275716 2.860222 2.186035 0.000000 5 C 2.860222 2.852479 2.860222 1.394722 0.000000 6 C 2.186035 2.860222 3.275716 2.439583 1.394722 7 H 1.087330 2.151191 3.414608 4.173187 3.484013 8 H 2.127217 1.091369 2.127217 3.400698 3.221325 9 H 3.400698 3.221325 3.400698 2.127217 1.091369 10 H 2.458952 3.306706 3.520142 2.743575 2.141772 11 H 2.634052 3.484013 4.173187 3.414608 2.151191 12 H 1.087314 2.141772 2.743575 3.520142 3.306706 13 H 3.414608 2.151191 1.087330 2.634052 3.484013 14 H 2.743575 2.141772 1.087314 2.458952 3.306706 15 H 3.520142 3.306706 2.458952 1.087314 2.141772 16 H 4.173187 3.484013 2.634052 1.087330 2.151191 6 7 8 9 10 6 C 0.000000 7 H 2.634052 0.000000 8 H 3.400698 2.450138 0.000000 9 H 2.127217 3.805575 3.220303 0.000000 10 H 1.087314 3.032470 4.081413 3.080968 0.000000 11 H 1.087330 2.633051 3.805575 2.450138 1.826750 12 H 2.458952 1.826750 3.080968 4.081413 2.225122 13 H 4.173187 4.294694 2.450138 3.805575 4.512834 14 H 3.520142 3.808780 3.080968 4.081413 3.422793 15 H 2.743575 4.512834 4.081413 3.080968 2.600835 16 H 3.414608 5.037594 3.805575 2.450138 3.808780 11 12 13 14 15 11 H 0.000000 12 H 3.032470 0.000000 13 H 5.037594 3.808780 0.000000 14 H 4.512834 2.600835 1.826750 0.000000 15 H 3.808780 3.422793 3.032470 2.225122 0.000000 16 H 4.294694 4.512834 2.633051 3.032470 1.826750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219792 1.093017 0.176953 2 6 0 0.000000 1.426240 -0.411537 3 6 0 -1.219792 1.093017 0.176953 4 6 0 -1.219792 -1.093017 0.176953 5 6 0 0.000000 -1.426240 -0.411537 6 6 0 1.219792 -1.093017 0.176953 7 1 0 2.147347 1.316526 -0.344556 8 1 0 0.000000 1.610151 -1.487298 9 1 0 0.000000 -1.610151 -1.487298 10 1 0 1.300418 -1.112561 1.261098 11 1 0 2.147347 -1.316526 -0.344556 12 1 0 1.300418 1.112561 1.261098 13 1 0 -2.147347 1.316526 -0.344556 14 1 0 -1.300418 1.112561 1.261098 15 1 0 -1.300418 -1.112561 1.261098 16 1 0 -2.147347 -1.316526 -0.344556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434650 3.6026906 2.2951693 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 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 225.5171723376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.543056555 A.U. after 7 cycles Convg = 0.8750D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000290403 0.000625363 0.000493077 2 6 0.000451130 -0.000235010 -0.000251662 3 6 -0.000572115 0.000625363 -0.000011922 4 6 0.000079303 -0.000755901 -0.000375315 5 6 0.000075796 0.000560847 -0.000042283 6 6 0.000361016 -0.000755901 0.000129683 7 1 0.000064857 0.000211471 0.000150502 8 1 0.000142736 0.000000966 -0.000079625 9 1 0.000078986 0.000136141 -0.000044062 10 1 -0.000227151 0.000085385 0.000135399 11 1 0.000225862 -0.000129925 0.000060685 12 1 -0.000060556 -0.000267864 0.000042463 13 1 -0.000093992 0.000211471 -0.000134249 14 1 -0.000067944 -0.000267864 0.000029220 15 1 -0.000234539 0.000085385 0.000122155 16 1 0.000067014 -0.000129925 -0.000224066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755901 RMS 0.000294637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000568053 RMS 0.000178825 Search for a local minimum. Step number 3 out of a maximum of 98 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 1 2 3 DE= -4.56D-05 DEPred=-3.61D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4853D-01 1.0855D-01 Trust test= 1.26D+00 RLast= 3.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00667 0.01513 0.02261 0.02466 0.02800 Eigenvalues --- 0.04390 0.04526 0.05488 0.05572 0.06261 Eigenvalues --- 0.06443 0.06698 0.06934 0.07306 0.07938 Eigenvalues --- 0.07947 0.08074 0.08332 0.08363 0.08878 Eigenvalues --- 0.09123 0.10096 0.10467 0.14917 0.14939 Eigenvalues --- 0.16054 0.19381 0.21831 0.36434 0.36458 Eigenvalues --- 0.36669 0.36669 0.36669 0.36699 0.36739 Eigenvalues --- 0.36739 0.36739 0.37298 0.43890 0.46528 Eigenvalues --- 0.47972 0.48316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.00550426D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33719 -0.33719 Iteration 1 RMS(Cart)= 0.00324166 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63564 -0.00057 -0.00034 -0.00140 -0.00174 2.63390 R2 4.13101 0.00051 -0.00086 0.01082 0.00996 4.14097 R3 2.05476 -0.00014 0.00001 -0.00035 -0.00034 2.05441 R4 2.05473 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R5 2.63564 -0.00057 -0.00034 -0.00140 -0.00174 2.63390 R6 2.06239 -0.00016 0.00019 -0.00039 -0.00020 2.06219 R7 4.13101 0.00051 -0.00086 0.01082 0.00996 4.14097 R8 2.05476 -0.00014 0.00001 -0.00035 -0.00034 2.05441 R9 2.05473 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R10 2.63564 -0.00057 -0.00034 -0.00140 -0.00174 2.63390 R11 2.05473 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R12 2.05476 -0.00014 0.00001 -0.00035 -0.00034 2.05441 R13 2.63564 -0.00057 -0.00034 -0.00140 -0.00174 2.63390 R14 2.06239 -0.00016 0.00019 -0.00039 -0.00020 2.06219 R15 2.05473 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R16 2.05476 -0.00014 0.00001 -0.00035 -0.00034 2.05441 A1 1.81205 -0.00002 -0.00112 -0.00043 -0.00155 1.81050 A2 2.08815 -0.00009 -0.00011 -0.00047 -0.00058 2.08757 A3 2.07290 0.00007 0.00079 0.00039 0.00118 2.07407 A4 1.77783 0.00021 0.00138 0.00301 0.00438 1.78221 A5 1.58877 -0.00017 -0.00145 -0.00249 -0.00393 1.58484 A6 1.99465 0.00001 -0.00004 0.00000 -0.00004 1.99461 A7 2.12913 0.00020 0.00087 0.00113 0.00201 2.13113 A8 2.04448 -0.00009 -0.00002 -0.00029 -0.00032 2.04416 A9 2.04448 -0.00009 -0.00002 -0.00029 -0.00032 2.04416 A10 1.81205 -0.00002 -0.00112 -0.00043 -0.00155 1.81050 A11 2.08815 -0.00009 -0.00011 -0.00047 -0.00058 2.08757 A12 2.07290 0.00007 0.00079 0.00039 0.00118 2.07407 A13 1.77783 0.00021 0.00138 0.00301 0.00438 1.78221 A14 1.58877 -0.00017 -0.00145 -0.00249 -0.00393 1.58484 A15 1.99465 0.00001 -0.00004 0.00000 -0.00004 1.99461 A16 1.81205 -0.00002 -0.00112 -0.00043 -0.00155 1.81050 A17 1.58877 -0.00017 -0.00145 -0.00249 -0.00393 1.58484 A18 1.77783 0.00021 0.00138 0.00301 0.00438 1.78221 A19 2.07290 0.00007 0.00079 0.00039 0.00118 2.07407 A20 2.08815 -0.00009 -0.00011 -0.00047 -0.00058 2.08757 A21 1.99465 0.00001 -0.00004 0.00000 -0.00004 1.99461 A22 2.12913 0.00020 0.00087 0.00113 0.00201 2.13113 A23 2.04448 -0.00009 -0.00002 -0.00029 -0.00032 2.04416 A24 2.04448 -0.00009 -0.00002 -0.00029 -0.00032 2.04416 A25 1.81205 -0.00002 -0.00112 -0.00043 -0.00155 1.81050 A26 1.58877 -0.00017 -0.00145 -0.00249 -0.00393 1.58484 A27 1.77783 0.00021 0.00138 0.00301 0.00438 1.78221 A28 2.07290 0.00007 0.00079 0.00039 0.00118 2.07407 A29 2.08815 -0.00009 -0.00011 -0.00047 -0.00058 2.08757 A30 1.99465 0.00001 -0.00004 0.00000 -0.00004 1.99461 D1 1.11098 -0.00007 0.00188 0.00026 0.00214 1.11313 D2 -1.63974 -0.00012 -0.00046 -0.00125 -0.00171 -1.64145 D3 3.07544 0.00013 0.00275 0.00349 0.00624 3.08169 D4 0.32472 0.00008 0.00041 0.00198 0.00239 0.32710 D5 -0.61666 0.00012 0.00400 0.00334 0.00734 -0.60931 D6 2.91580 0.00007 0.00166 0.00183 0.00349 2.91929 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09454 -0.00002 -0.00021 0.00039 0.00017 -2.09437 D9 2.17989 -0.00002 0.00001 0.00064 0.00065 2.18054 D10 -2.17989 0.00002 -0.00001 -0.00064 -0.00065 -2.18054 D11 2.00876 0.00000 -0.00022 -0.00025 -0.00048 2.00828 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09454 0.00002 0.00021 -0.00039 -0.00017 2.09437 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00876 0.00000 0.00022 0.00025 0.00048 -2.00828 D16 -1.11098 0.00007 -0.00188 -0.00026 -0.00214 -1.11313 D17 -3.07544 -0.00013 -0.00275 -0.00349 -0.00624 -3.08169 D18 0.61666 -0.00012 -0.00400 -0.00334 -0.00734 0.60931 D19 1.63974 0.00012 0.00046 0.00125 0.00171 1.64145 D20 -0.32472 -0.00008 -0.00041 -0.00198 -0.00239 -0.32710 D21 -2.91580 -0.00007 -0.00166 -0.00183 -0.00349 -2.91929 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09454 0.00002 0.00021 -0.00039 -0.00017 2.09437 D24 -2.17989 0.00002 -0.00001 -0.00064 -0.00065 -2.18054 D25 2.17989 -0.00002 0.00001 0.00064 0.00065 2.18054 D26 -2.00876 0.00000 0.00022 0.00025 0.00048 -2.00828 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09454 -0.00002 -0.00021 0.00039 0.00017 -2.09437 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00876 0.00000 -0.00022 -0.00025 -0.00048 2.00828 D31 1.11098 -0.00007 0.00188 0.00026 0.00214 1.11313 D32 -1.63974 -0.00012 -0.00046 -0.00125 -0.00171 -1.64145 D33 -0.61666 0.00012 0.00400 0.00334 0.00734 -0.60931 D34 2.91580 0.00007 0.00166 0.00183 0.00349 2.91929 D35 3.07544 0.00013 0.00275 0.00349 0.00624 3.08169 D36 0.32472 0.00008 0.00041 0.00198 0.00239 0.32710 D37 -1.11098 0.00007 -0.00188 -0.00026 -0.00214 -1.11313 D38 0.61666 -0.00012 -0.00400 -0.00334 -0.00734 0.60931 D39 -3.07544 -0.00013 -0.00275 -0.00349 -0.00624 -3.08169 D40 1.63974 0.00012 0.00046 0.00125 0.00171 1.64145 D41 -2.91580 -0.00007 -0.00166 -0.00183 -0.00349 -2.91929 D42 -0.32472 -0.00008 -0.00041 -0.00198 -0.00239 -0.32710 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.012508 0.001800 NO RMS Displacement 0.003244 0.001200 NO Predicted change in Energy=-1.569604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018593 0.021576 -0.004818 2 6 0 -0.013460 0.033392 1.388925 3 6 0 1.169781 0.021576 2.125461 4 6 0 2.079101 -1.906543 1.618198 5 6 0 1.170488 -2.477046 0.728460 6 6 0 0.890727 -1.906543 -0.512081 7 1 0 -0.964812 -0.025097 -0.538097 8 1 0 -0.916558 -0.315126 1.892717 9 1 0 0.420695 -3.150632 1.146732 10 1 0 1.690645 -1.404898 -1.050865 11 1 0 0.133845 -2.354683 -1.150981 12 1 0 0.768654 0.550088 -0.536533 13 1 0 1.126477 -0.025097 3.210744 14 1 0 2.035779 0.550088 1.734915 15 1 0 2.957770 -1.404898 1.220583 16 1 0 2.225133 -2.354683 2.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393802 0.000000 3 C 2.439328 1.393802 0.000000 4 C 3.279046 2.862643 2.191305 0.000000 5 C 2.862643 2.853112 2.862643 1.393802 0.000000 6 C 2.191305 2.862643 3.279046 2.439328 1.393802 7 H 1.087149 2.149861 3.413679 4.177900 3.489373 8 H 2.126111 1.091265 2.126111 3.403225 3.222601 9 H 3.403225 3.222601 3.403225 2.126111 1.091265 10 H 2.459783 3.305332 3.520678 2.743436 2.141509 11 H 2.642638 3.489373 4.177900 3.413679 2.149861 12 H 1.087108 2.141509 2.743436 3.520678 3.305332 13 H 3.413679 2.149861 1.087149 2.642638 3.489373 14 H 2.743436 2.141509 1.087108 2.459783 3.305332 15 H 3.520678 3.305332 2.459783 1.087108 2.141509 16 H 4.177900 3.489373 2.642638 1.087149 2.149861 6 7 8 9 10 6 C 0.000000 7 H 2.642638 0.000000 8 H 3.403225 2.448531 0.000000 9 H 2.126111 3.811462 3.222551 0.000000 10 H 1.087108 3.036154 4.080415 3.080551 0.000000 11 H 1.087149 2.647573 3.811462 2.448531 1.826402 12 H 2.459783 1.826402 3.080551 4.080415 2.221841 13 H 4.177900 4.292703 2.448531 3.811462 4.514803 14 H 3.520678 3.808013 3.080551 4.080415 3.420768 15 H 2.743436 4.514803 4.080415 3.080551 2.600977 16 H 3.413679 5.043505 3.811462 2.448531 3.808013 11 12 13 14 15 11 H 0.000000 12 H 3.036154 0.000000 13 H 5.043505 3.808013 0.000000 14 H 4.514803 2.600977 1.826402 0.000000 15 H 3.808013 3.420768 3.036154 2.221841 0.000000 16 H 4.292703 4.514803 2.647573 3.036154 1.826402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219664 1.095653 0.176698 2 6 0 0.000000 1.426556 -0.411185 3 6 0 -1.219664 1.095653 0.176698 4 6 0 -1.219664 -1.095653 0.176698 5 6 0 0.000000 -1.426556 -0.411185 6 6 0 1.219664 -1.095653 0.176698 7 1 0 2.146351 1.323787 -0.343974 8 1 0 0.000000 1.611275 -1.486703 9 1 0 0.000000 -1.611275 -1.486703 10 1 0 1.300488 -1.110920 1.260690 11 1 0 2.146351 -1.323787 -0.343974 12 1 0 1.300488 1.110920 1.260690 13 1 0 -2.146351 1.323787 -0.343974 14 1 0 -1.300488 1.110920 1.260690 15 1 0 -1.300488 -1.110920 1.260690 16 1 0 -2.146351 -1.323787 -0.343974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455000 3.5937820 2.2916623 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 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 225.4592344565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.543076870 A.U. after 8 cycles Convg = 0.2338D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000252446 0.000583111 -0.000040119 2 6 0.000018483 -0.000210886 -0.000010311 3 6 -0.000098479 0.000583111 0.000235882 4 6 0.000406575 -0.000487802 -0.000045862 5 6 -0.000143864 0.000133354 0.000080254 6 6 0.000252608 -0.000487802 -0.000321863 7 1 0.000020267 -0.000065157 -0.000007646 8 1 0.000038201 0.000095191 -0.000021310 9 1 0.000090464 -0.000015628 -0.000050465 10 1 -0.000075544 0.000018177 0.000092933 11 1 -0.000035763 0.000053649 0.000023610 12 1 -0.000018399 -0.000102993 0.000061055 13 1 0.000017153 -0.000065157 -0.000013229 14 1 -0.000061617 -0.000102993 -0.000016418 15 1 -0.000118762 0.000018177 0.000015460 16 1 -0.000038878 0.000053649 0.000018028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583111 RMS 0.000194228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000405859 RMS 0.000073313 Search for a local minimum. Step number 4 out of a maximum of 98 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 1 2 3 4 DE= -2.03D-05 DEPred=-1.57D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7526D-02 Trust test= 1.29D+00 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.01514 0.01696 0.02463 0.02494 Eigenvalues --- 0.04369 0.04526 0.05477 0.05745 0.06269 Eigenvalues --- 0.06463 0.06703 0.06920 0.06973 0.07555 Eigenvalues --- 0.07928 0.08070 0.08321 0.08364 0.08671 Eigenvalues --- 0.08893 0.10091 0.12263 0.14939 0.14960 Eigenvalues --- 0.16027 0.19380 0.21874 0.36434 0.36486 Eigenvalues --- 0.36669 0.36669 0.36669 0.36739 0.36739 Eigenvalues --- 0.36739 0.36774 0.38568 0.43900 0.46529 Eigenvalues --- 0.48323 0.51287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.00343502D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45356 -0.49591 0.04235 Iteration 1 RMS(Cart)= 0.00217691 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 ClnCor: largest displacement from symmetrization is 8.91D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63390 0.00008 -0.00075 0.00044 -0.00030 2.63360 R2 4.14097 0.00041 0.00463 0.00581 0.01044 4.15141 R3 2.05441 -0.00001 -0.00016 0.00012 -0.00004 2.05438 R4 2.05434 -0.00009 -0.00020 -0.00006 -0.00026 2.05408 R5 2.63390 0.00008 -0.00075 0.00044 -0.00030 2.63360 R6 2.06219 -0.00007 -0.00011 0.00000 -0.00011 2.06208 R7 4.14097 0.00041 0.00463 0.00581 0.01044 4.15141 R8 2.05441 -0.00001 -0.00016 0.00012 -0.00004 2.05438 R9 2.05434 -0.00009 -0.00020 -0.00006 -0.00026 2.05408 R10 2.63390 0.00008 -0.00075 0.00044 -0.00030 2.63360 R11 2.05434 -0.00009 -0.00020 -0.00006 -0.00026 2.05408 R12 2.05441 -0.00001 -0.00016 0.00012 -0.00004 2.05438 R13 2.63390 0.00008 -0.00075 0.00044 -0.00030 2.63360 R14 2.06219 -0.00007 -0.00011 0.00000 -0.00011 2.06208 R15 2.05434 -0.00009 -0.00020 -0.00006 -0.00026 2.05408 R16 2.05441 -0.00001 -0.00016 0.00012 -0.00004 2.05438 A1 1.81050 -0.00002 -0.00056 -0.00082 -0.00138 1.80912 A2 2.08757 0.00003 -0.00025 0.00055 0.00031 2.08788 A3 2.07407 -0.00001 0.00043 0.00023 0.00066 2.07473 A4 1.78221 -0.00002 0.00182 -0.00044 0.00138 1.78359 A5 1.58484 -0.00004 -0.00160 -0.00118 -0.00278 1.58206 A6 1.99461 0.00002 -0.00001 0.00048 0.00047 1.99508 A7 2.13113 0.00007 0.00080 0.00081 0.00161 2.13274 A8 2.04416 -0.00003 -0.00014 0.00009 -0.00006 2.04411 A9 2.04416 -0.00003 -0.00014 0.00009 -0.00006 2.04411 A10 1.81050 -0.00002 -0.00056 -0.00082 -0.00138 1.80912 A11 2.08757 0.00003 -0.00025 0.00055 0.00031 2.08788 A12 2.07407 -0.00001 0.00043 0.00023 0.00066 2.07473 A13 1.78221 -0.00002 0.00182 -0.00044 0.00138 1.78359 A14 1.58484 -0.00004 -0.00160 -0.00118 -0.00278 1.58206 A15 1.99461 0.00002 -0.00001 0.00048 0.00047 1.99508 A16 1.81050 -0.00002 -0.00056 -0.00082 -0.00138 1.80912 A17 1.58484 -0.00004 -0.00160 -0.00118 -0.00278 1.58206 A18 1.78221 -0.00002 0.00182 -0.00044 0.00138 1.78359 A19 2.07407 -0.00001 0.00043 0.00023 0.00066 2.07473 A20 2.08757 0.00003 -0.00025 0.00055 0.00031 2.08788 A21 1.99461 0.00002 -0.00001 0.00048 0.00047 1.99508 A22 2.13113 0.00007 0.00080 0.00081 0.00161 2.13274 A23 2.04416 -0.00003 -0.00014 0.00009 -0.00006 2.04411 A24 2.04416 -0.00003 -0.00014 0.00009 -0.00006 2.04411 A25 1.81050 -0.00002 -0.00056 -0.00082 -0.00138 1.80912 A26 1.58484 -0.00004 -0.00160 -0.00118 -0.00278 1.58206 A27 1.78221 -0.00002 0.00182 -0.00044 0.00138 1.78359 A28 2.07407 -0.00001 0.00043 0.00023 0.00066 2.07473 A29 2.08757 0.00003 -0.00025 0.00055 0.00031 2.08788 A30 1.99461 0.00002 -0.00001 0.00048 0.00047 1.99508 D1 1.11313 0.00000 0.00074 0.00127 0.00201 1.11513 D2 -1.64145 -0.00004 -0.00072 -0.00163 -0.00235 -1.64380 D3 3.08169 -0.00003 0.00249 0.00041 0.00290 3.08459 D4 0.32710 -0.00006 0.00103 -0.00249 -0.00146 0.32565 D5 -0.60931 0.00006 0.00283 0.00308 0.00591 -0.60340 D6 2.91929 0.00003 0.00137 0.00018 0.00155 2.92085 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09437 0.00002 0.00010 0.00023 0.00033 -2.09404 D9 2.18054 0.00002 0.00029 0.00007 0.00036 2.18090 D10 -2.18054 -0.00002 -0.00029 -0.00007 -0.00036 -2.18090 D11 2.00828 0.00001 -0.00019 0.00016 -0.00003 2.00825 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09437 -0.00002 -0.00010 -0.00023 -0.00033 2.09404 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00828 -0.00001 0.00019 -0.00016 0.00003 -2.00825 D16 -1.11313 0.00000 -0.00074 -0.00127 -0.00201 -1.11513 D17 -3.08169 0.00003 -0.00249 -0.00041 -0.00290 -3.08459 D18 0.60931 -0.00006 -0.00283 -0.00308 -0.00591 0.60340 D19 1.64145 0.00004 0.00072 0.00163 0.00235 1.64380 D20 -0.32710 0.00006 -0.00103 0.00249 0.00146 -0.32565 D21 -2.91929 -0.00003 -0.00137 -0.00018 -0.00155 -2.92085 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09437 -0.00002 -0.00010 -0.00023 -0.00033 2.09404 D24 -2.18054 -0.00002 -0.00029 -0.00007 -0.00036 -2.18090 D25 2.18054 0.00002 0.00029 0.00007 0.00036 2.18090 D26 -2.00828 -0.00001 0.00019 -0.00016 0.00003 -2.00825 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09437 0.00002 0.00010 0.00023 0.00033 -2.09404 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00828 0.00001 -0.00019 0.00016 -0.00003 2.00825 D31 1.11313 0.00000 0.00074 0.00127 0.00201 1.11513 D32 -1.64145 -0.00004 -0.00072 -0.00163 -0.00235 -1.64380 D33 -0.60931 0.00006 0.00283 0.00308 0.00591 -0.60340 D34 2.91929 0.00003 0.00137 0.00018 0.00155 2.92085 D35 3.08169 -0.00003 0.00249 0.00041 0.00290 3.08459 D36 0.32710 -0.00006 0.00103 -0.00249 -0.00146 0.32565 D37 -1.11313 0.00000 -0.00074 -0.00127 -0.00201 -1.11513 D38 0.60931 -0.00006 -0.00283 -0.00308 -0.00591 0.60340 D39 -3.08169 0.00003 -0.00249 -0.00041 -0.00290 -3.08459 D40 1.64145 0.00004 0.00072 0.00163 0.00235 1.64380 D41 -2.91929 -0.00003 -0.00137 -0.00018 -0.00155 -2.92085 D42 -0.32710 0.00006 -0.00103 0.00249 0.00146 -0.32565 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.007166 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-5.442909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020034 0.023945 -0.004476 2 6 0 -0.013800 0.034159 1.389115 3 6 0 1.168734 0.023945 2.126507 4 6 0 2.080346 -1.909033 1.617965 5 6 0 1.170861 -2.477793 0.728252 6 6 0 0.891579 -1.909033 -0.513019 7 1 0 -0.966528 -0.021305 -0.537347 8 1 0 -0.917291 -0.312842 1.893126 9 1 0 0.421961 -3.152586 1.146026 10 1 0 1.690230 -1.404772 -1.050960 11 1 0 0.135632 -2.358322 -1.152187 12 1 0 0.768455 0.549755 -0.536749 13 1 0 1.124937 -0.021305 3.211811 14 1 0 2.035858 0.549755 1.735197 15 1 0 2.957633 -1.404772 1.220986 16 1 0 2.227098 -2.358322 2.596972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393643 0.000000 3 C 2.440135 1.393643 0.000000 4 C 3.283339 2.865976 2.196829 0.000000 5 C 2.865976 2.854832 2.865976 1.393643 0.000000 6 C 2.196829 2.865976 3.283339 2.440135 1.393643 7 H 1.087130 2.149889 3.414310 4.182384 3.493496 8 H 2.125887 1.091207 2.125887 3.407252 3.225574 9 H 3.407252 3.225574 3.407252 2.125887 1.091207 10 H 2.461983 3.305784 3.522710 2.744017 2.141661 11 H 2.648900 3.493496 4.182384 3.414310 2.149889 12 H 1.086970 2.141661 2.744017 3.522710 3.305784 13 H 3.414310 2.149889 1.087130 2.648900 3.493496 14 H 2.744017 2.141661 1.086970 2.461983 3.305784 15 H 3.522710 3.305784 2.461983 1.086970 2.141661 16 H 4.182384 3.493496 2.648900 1.087130 2.149889 6 7 8 9 10 6 C 0.000000 7 H 2.648900 0.000000 8 H 3.407252 2.448391 0.000000 9 H 2.125887 3.816618 3.227368 0.000000 10 H 1.086970 3.039102 4.081559 3.080602 0.000000 11 H 1.087130 2.656019 3.816618 2.448391 1.826548 12 H 2.461983 1.826548 3.080602 4.081559 2.221319 13 H 4.182384 4.293066 2.448391 3.816618 4.517162 14 H 3.522710 3.808529 3.080602 4.081559 3.420863 15 H 2.744017 4.517162 4.081559 3.080602 2.601547 16 H 3.414310 5.048253 3.816618 2.448391 3.808529 11 12 13 14 15 11 H 0.000000 12 H 3.039102 0.000000 13 H 5.048253 3.808529 0.000000 14 H 4.517162 2.601547 1.826548 0.000000 15 H 3.808529 3.420863 3.039102 2.221319 0.000000 16 H 4.293066 4.517162 2.656019 3.039102 1.826548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220068 1.098415 0.176622 2 6 0 0.000000 1.427416 -0.411113 3 6 0 -1.220068 1.098415 0.176622 4 6 0 -1.220068 -1.098415 0.176622 5 6 0 0.000000 -1.427416 -0.411113 6 6 0 1.220068 -1.098415 0.176622 7 1 0 2.146533 1.328009 -0.343762 8 1 0 0.000000 1.613684 -1.486305 9 1 0 0.000000 -1.613684 -1.486305 10 1 0 1.300773 -1.110659 1.260522 11 1 0 2.146533 -1.328009 -0.343762 12 1 0 1.300773 1.110659 1.260522 13 1 0 -2.146533 1.328009 -0.343762 14 1 0 -1.300773 1.110659 1.260522 15 1 0 -1.300773 -1.110659 1.260522 16 1 0 -2.146533 -1.328009 -0.343762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437029 3.5835667 2.2868752 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 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 225.3308710722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.543084729 A.U. after 7 cycles Convg = 0.6285D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000159101 0.000439958 0.000018652 2 6 0.000000265 -0.000154004 -0.000000148 3 6 -0.000099451 0.000439958 0.000125581 4 6 0.000280208 -0.000365069 -0.000086211 5 6 -0.000112316 0.000084714 0.000062656 6 6 0.000220557 -0.000365069 -0.000193140 7 1 0.000043429 -0.000162463 -0.000017385 8 1 0.000008015 0.000085955 -0.000004471 9 1 0.000067165 -0.000039466 -0.000037468 10 1 -0.000006162 -0.000003906 0.000055620 11 1 -0.000093507 0.000127896 0.000059005 12 1 0.000003794 -0.000025016 0.000050066 13 1 0.000037607 -0.000162463 -0.000027821 14 1 -0.000040608 -0.000025016 -0.000029529 15 1 -0.000050564 -0.000003906 -0.000023975 16 1 -0.000099329 0.000127896 0.000048569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439958 RMS 0.000149038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248273 RMS 0.000057842 Search for a local minimum. Step number 5 out of a maximum of 98 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 1 2 3 4 5 DE= -7.86D-06 DEPred=-5.44D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.4853D-01 6.7314D-02 Trust test= 1.44D+00 RLast= 2.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00666 0.01082 0.01516 0.02460 0.02476 Eigenvalues --- 0.04355 0.04529 0.05470 0.05902 0.06270 Eigenvalues --- 0.06475 0.06602 0.06702 0.06908 0.07496 Eigenvalues --- 0.07920 0.08068 0.08315 0.08364 0.08728 Eigenvalues --- 0.08901 0.10083 0.13453 0.14963 0.14983 Eigenvalues --- 0.16003 0.19375 0.22641 0.36434 0.36490 Eigenvalues --- 0.36669 0.36669 0.36669 0.36739 0.36739 Eigenvalues --- 0.36739 0.36800 0.38332 0.43910 0.46533 Eigenvalues --- 0.48329 0.50904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.21709358D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03648 -1.23639 0.14031 0.05960 Iteration 1 RMS(Cart)= 0.00173054 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63360 0.00001 0.00010 -0.00054 -0.00044 2.63316 R2 4.15141 0.00025 0.00898 0.00273 0.01172 4.16312 R3 2.05438 -0.00002 0.00003 -0.00015 -0.00012 2.05426 R4 2.05408 -0.00003 -0.00022 0.00005 -0.00018 2.05390 R5 2.63360 0.00001 0.00010 -0.00054 -0.00044 2.63316 R6 2.06208 -0.00004 -0.00011 0.00002 -0.00009 2.06199 R7 4.15141 0.00025 0.00898 0.00273 0.01172 4.16312 R8 2.05438 -0.00002 0.00003 -0.00015 -0.00012 2.05426 R9 2.05408 -0.00003 -0.00022 0.00005 -0.00018 2.05390 R10 2.63360 0.00001 0.00010 -0.00054 -0.00044 2.63316 R11 2.05408 -0.00003 -0.00022 0.00005 -0.00018 2.05390 R12 2.05438 -0.00002 0.00003 -0.00015 -0.00012 2.05426 R13 2.63360 0.00001 0.00010 -0.00054 -0.00044 2.63316 R14 2.06208 -0.00004 -0.00011 0.00002 -0.00009 2.06199 R15 2.05408 -0.00003 -0.00022 0.00005 -0.00018 2.05390 R16 2.05438 -0.00002 0.00003 -0.00015 -0.00012 2.05426 A1 1.80912 0.00000 -0.00092 -0.00054 -0.00145 1.80766 A2 2.08788 0.00005 0.00045 0.00015 0.00060 2.08848 A3 2.07473 -0.00002 0.00031 0.00039 0.00069 2.07543 A4 1.78359 -0.00012 0.00031 -0.00117 -0.00086 1.78274 A5 1.58206 0.00001 -0.00184 -0.00041 -0.00225 1.57981 A6 1.99508 0.00002 0.00051 0.00060 0.00110 1.99618 A7 2.13274 -0.00006 0.00111 -0.00013 0.00099 2.13373 A8 2.04411 0.00003 0.00001 0.00028 0.00028 2.04439 A9 2.04411 0.00003 0.00001 0.00028 0.00028 2.04439 A10 1.80912 0.00000 -0.00092 -0.00054 -0.00145 1.80766 A11 2.08788 0.00005 0.00045 0.00015 0.00060 2.08848 A12 2.07473 -0.00002 0.00031 0.00039 0.00069 2.07543 A13 1.78359 -0.00012 0.00031 -0.00117 -0.00086 1.78274 A14 1.58206 0.00001 -0.00184 -0.00041 -0.00225 1.57981 A15 1.99508 0.00002 0.00051 0.00060 0.00110 1.99618 A16 1.80912 0.00000 -0.00092 -0.00054 -0.00145 1.80766 A17 1.58206 0.00001 -0.00184 -0.00041 -0.00225 1.57981 A18 1.78359 -0.00012 0.00031 -0.00117 -0.00086 1.78274 A19 2.07473 -0.00002 0.00031 0.00039 0.00069 2.07543 A20 2.08788 0.00005 0.00045 0.00015 0.00060 2.08848 A21 1.99508 0.00002 0.00051 0.00060 0.00110 1.99618 A22 2.13274 -0.00006 0.00111 -0.00013 0.00099 2.13373 A23 2.04411 0.00003 0.00001 0.00028 0.00028 2.04439 A24 2.04411 0.00003 0.00001 0.00028 0.00028 2.04439 A25 1.80912 0.00000 -0.00092 -0.00054 -0.00145 1.80766 A26 1.58206 0.00001 -0.00184 -0.00041 -0.00225 1.57981 A27 1.78359 -0.00012 0.00031 -0.00117 -0.00086 1.78274 A28 2.07473 -0.00002 0.00031 0.00039 0.00069 2.07543 A29 2.08788 0.00005 0.00045 0.00015 0.00060 2.08848 A30 1.99508 0.00002 0.00051 0.00060 0.00110 1.99618 D1 1.11513 0.00003 0.00132 0.00122 0.00254 1.11767 D2 -1.64380 0.00002 -0.00201 -0.00011 -0.00213 -1.64593 D3 3.08459 -0.00009 0.00127 -0.00055 0.00072 3.08530 D4 0.32565 -0.00010 -0.00206 -0.00189 -0.00395 0.32170 D5 -0.60340 0.00002 0.00395 0.00190 0.00585 -0.59755 D6 2.92085 0.00001 0.00062 0.00057 0.00119 2.92204 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09404 0.00002 0.00035 -0.00020 0.00014 -2.09389 D9 2.18090 0.00001 0.00024 -0.00058 -0.00034 2.18056 D10 -2.18090 -0.00001 -0.00024 0.00058 0.00034 -2.18056 D11 2.00825 0.00001 0.00010 0.00038 0.00049 2.00873 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09404 -0.00002 -0.00035 0.00020 -0.00014 2.09389 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00825 -0.00001 -0.00010 -0.00038 -0.00049 -2.00873 D16 -1.11513 -0.00003 -0.00132 -0.00122 -0.00254 -1.11767 D17 -3.08459 0.00009 -0.00127 0.00055 -0.00072 -3.08530 D18 0.60340 -0.00002 -0.00395 -0.00190 -0.00585 0.59755 D19 1.64380 -0.00002 0.00201 0.00011 0.00213 1.64593 D20 -0.32565 0.00010 0.00206 0.00189 0.00395 -0.32170 D21 -2.92085 -0.00001 -0.00062 -0.00057 -0.00119 -2.92204 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09404 -0.00002 -0.00035 0.00020 -0.00014 2.09389 D24 -2.18090 -0.00001 -0.00024 0.00058 0.00034 -2.18056 D25 2.18090 0.00001 0.00024 -0.00058 -0.00034 2.18056 D26 -2.00825 -0.00001 -0.00010 -0.00038 -0.00049 -2.00873 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09404 0.00002 0.00035 -0.00020 0.00014 -2.09389 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00825 0.00001 0.00010 0.00038 0.00049 2.00873 D31 1.11513 0.00003 0.00132 0.00122 0.00254 1.11767 D32 -1.64380 0.00002 -0.00201 -0.00011 -0.00213 -1.64593 D33 -0.60340 0.00002 0.00395 0.00190 0.00585 -0.59755 D34 2.92085 0.00001 0.00062 0.00057 0.00119 2.92204 D35 3.08459 -0.00009 0.00127 -0.00055 0.00072 3.08530 D36 0.32565 -0.00010 -0.00206 -0.00189 -0.00395 0.32170 D37 -1.11513 -0.00003 -0.00132 -0.00122 -0.00254 -1.11767 D38 0.60340 -0.00002 -0.00395 -0.00190 -0.00585 0.59755 D39 -3.08459 0.00009 -0.00127 0.00055 -0.00072 -3.08530 D40 1.64380 -0.00002 0.00201 0.00011 0.00213 1.64593 D41 -2.92085 -0.00001 -0.00062 -0.00057 -0.00119 -2.92204 D42 -0.32565 0.00010 0.00206 0.00189 0.00395 -0.32170 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005253 0.001800 NO RMS Displacement 0.001731 0.001200 NO Predicted change in Energy=-3.311349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021297 0.026725 -0.003917 2 6 0 -0.014401 0.035009 1.389450 3 6 0 1.167594 0.026725 2.127288 4 6 0 2.081779 -1.911708 1.617311 5 6 0 1.171153 -2.478834 0.728090 6 6 0 0.892888 -1.911708 -0.513894 7 1 0 -0.967597 -0.019447 -0.536926 8 1 0 -0.918238 -0.310652 1.893655 9 1 0 0.423040 -3.154695 1.145423 10 1 0 1.690654 -1.405311 -1.050951 11 1 0 0.136370 -2.360293 -1.152773 12 1 0 0.768341 0.550357 -0.536440 13 1 0 1.124017 -0.019447 3.212499 14 1 0 2.035535 0.550357 1.735131 15 1 0 2.957848 -1.405311 1.220620 16 1 0 2.227983 -2.360293 2.596652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393408 0.000000 3 C 2.440388 1.393408 0.000000 4 C 3.287679 2.869773 2.203029 0.000000 5 C 2.869773 2.856981 2.869773 1.393408 0.000000 6 C 2.203029 2.869773 3.287679 2.440388 1.393408 7 H 1.087067 2.149993 3.414558 4.185699 3.496155 8 H 2.125819 1.091158 2.125819 3.411722 3.228794 9 H 3.411722 3.228794 3.411722 2.125819 1.091158 10 H 2.465317 3.307158 3.524986 2.743909 2.141803 11 H 2.653787 3.496155 4.185699 3.414558 2.149993 12 H 1.086876 2.141803 2.743909 3.524986 3.307158 13 H 3.414558 2.149993 1.087067 2.653787 3.496155 14 H 2.743909 2.141803 1.086876 2.465317 3.307158 15 H 3.524986 3.307158 2.465317 1.086876 2.141803 16 H 4.185699 3.496155 2.653787 1.087067 2.149993 6 7 8 9 10 6 C 0.000000 7 H 2.653787 0.000000 8 H 3.411722 2.448460 0.000000 9 H 2.125819 3.820202 3.232253 0.000000 10 H 1.086876 3.041568 4.083541 3.080787 0.000000 11 H 1.087067 2.660370 3.820202 2.448460 1.827062 12 H 2.465317 1.827062 3.080787 4.083541 2.222616 13 H 4.185699 4.293371 2.448460 3.820202 4.518706 14 H 3.524986 3.808638 3.080787 4.083541 3.421380 15 H 2.743909 4.518706 4.083541 3.080787 2.601118 16 H 3.414558 5.050802 3.820202 2.448460 3.808638 11 12 13 14 15 11 H 0.000000 12 H 3.041568 0.000000 13 H 5.050802 3.808638 0.000000 14 H 4.518706 2.601118 1.827062 0.000000 15 H 3.808638 3.421380 3.041568 2.222616 0.000000 16 H 4.293371 4.518706 2.660370 3.041568 1.827062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220194 1.101514 0.176728 2 6 0 0.000000 1.428491 -0.411319 3 6 0 -1.220194 1.101514 0.176728 4 6 0 -1.220194 -1.101514 0.176728 5 6 0 0.000000 -1.428491 -0.411319 6 6 0 1.220194 -1.101514 0.176728 7 1 0 2.146685 1.330185 -0.343884 8 1 0 0.000000 1.616126 -1.486223 9 1 0 0.000000 -1.616126 -1.486223 10 1 0 1.300559 -1.111308 1.260584 11 1 0 2.146685 -1.330185 -0.343884 12 1 0 1.300559 1.111308 1.260584 13 1 0 -2.146685 1.330185 -0.343884 14 1 0 -1.300559 1.111308 1.260584 15 1 0 -1.300559 -1.111308 1.260584 16 1 0 -2.146685 -1.330185 -0.343884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428613 3.5721095 2.2821124 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 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 225.2005783255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.543090404 A.U. after 7 cycles Convg = 0.6373D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000083737 0.000215816 0.000021804 2 6 0.000015042 -0.000096457 -0.000008391 3 6 -0.000062542 0.000215816 0.000059798 4 6 0.000128087 -0.000188392 -0.000046544 5 6 -0.000062189 0.000067302 0.000034692 6 6 0.000106891 -0.000188392 -0.000084538 7 1 0.000045919 -0.000137841 -0.000033567 8 1 0.000004280 0.000033917 -0.000002387 9 1 0.000027115 -0.000014503 -0.000015126 10 1 0.000011211 -0.000016600 0.000020145 11 1 -0.000077003 0.000122803 0.000035006 12 1 -0.000000902 0.000009084 0.000026902 13 1 0.000052684 -0.000137841 -0.000021439 14 1 -0.000023365 0.000009084 -0.000013365 15 1 -0.000011252 -0.000016600 -0.000020122 16 1 -0.000070238 0.000122803 0.000047133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215816 RMS 0.000082913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115778 RMS 0.000042638 Search for a local minimum. Step number 6 out of a maximum of 98 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 1 2 3 4 5 6 DE= -5.68D-06 DEPred=-3.31D-06 R= 1.71D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1622D-02 Trust test= 1.71D+00 RLast= 2.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00665 0.00843 0.01518 0.02394 0.02456 Eigenvalues --- 0.04346 0.04537 0.04848 0.05467 0.06265 Eigenvalues --- 0.06483 0.06696 0.06895 0.06936 0.07445 Eigenvalues --- 0.07919 0.08067 0.08311 0.08362 0.08902 Eigenvalues --- 0.08998 0.10069 0.12141 0.14987 0.15005 Eigenvalues --- 0.15978 0.19365 0.21964 0.36434 0.36476 Eigenvalues --- 0.36669 0.36669 0.36669 0.36739 0.36739 Eigenvalues --- 0.36739 0.36770 0.38006 0.43922 0.46537 Eigenvalues --- 0.48335 0.51145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.30216045D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33301 -2.08186 0.61442 0.19546 -0.06104 Iteration 1 RMS(Cart)= 0.00104716 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63316 0.00000 -0.00019 -0.00008 -0.00028 2.63288 R2 4.16312 0.00006 0.00631 0.00039 0.00670 4.16982 R3 2.05426 -0.00002 -0.00008 -0.00006 -0.00015 2.05411 R4 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R5 2.63316 0.00000 -0.00019 -0.00008 -0.00028 2.63288 R6 2.06199 -0.00002 0.00002 -0.00012 -0.00010 2.06189 R7 4.16312 0.00006 0.00631 0.00039 0.00670 4.16982 R8 2.05426 -0.00002 -0.00008 -0.00006 -0.00015 2.05411 R9 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R10 2.63316 0.00000 -0.00019 -0.00008 -0.00028 2.63288 R11 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R12 2.05426 -0.00002 -0.00008 -0.00006 -0.00015 2.05411 R13 2.63316 0.00000 -0.00019 -0.00008 -0.00028 2.63288 R14 2.06199 -0.00002 0.00002 -0.00012 -0.00010 2.06189 R15 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R16 2.05426 -0.00002 -0.00008 -0.00006 -0.00015 2.05411 A1 1.80766 -0.00001 -0.00090 -0.00022 -0.00112 1.80654 A2 2.08848 0.00006 0.00063 0.00032 0.00095 2.08942 A3 2.07543 -0.00002 0.00042 -0.00002 0.00039 2.07582 A4 1.78274 -0.00012 -0.00251 -0.00029 -0.00280 1.77993 A5 1.57981 0.00004 -0.00066 0.00018 -0.00048 1.57933 A6 1.99618 0.00001 0.00111 -0.00014 0.00096 1.99714 A7 2.13373 -0.00004 0.00000 0.00027 0.00027 2.13400 A8 2.04439 0.00002 0.00046 -0.00019 0.00027 2.04466 A9 2.04439 0.00002 0.00046 -0.00019 0.00027 2.04466 A10 1.80766 -0.00001 -0.00090 -0.00022 -0.00112 1.80654 A11 2.08848 0.00006 0.00063 0.00032 0.00095 2.08942 A12 2.07543 -0.00002 0.00042 -0.00002 0.00039 2.07582 A13 1.78274 -0.00012 -0.00251 -0.00029 -0.00280 1.77993 A14 1.57981 0.00004 -0.00066 0.00018 -0.00048 1.57933 A15 1.99618 0.00001 0.00111 -0.00014 0.00096 1.99714 A16 1.80766 -0.00001 -0.00090 -0.00022 -0.00112 1.80654 A17 1.57981 0.00004 -0.00066 0.00018 -0.00048 1.57933 A18 1.78274 -0.00012 -0.00251 -0.00029 -0.00280 1.77993 A19 2.07543 -0.00002 0.00042 -0.00002 0.00039 2.07582 A20 2.08848 0.00006 0.00063 0.00032 0.00095 2.08942 A21 1.99618 0.00001 0.00111 -0.00014 0.00096 1.99714 A22 2.13373 -0.00004 0.00000 0.00027 0.00027 2.13400 A23 2.04439 0.00002 0.00046 -0.00019 0.00027 2.04466 A24 2.04439 0.00002 0.00046 -0.00019 0.00027 2.04466 A25 1.80766 -0.00001 -0.00090 -0.00022 -0.00112 1.80654 A26 1.57981 0.00004 -0.00066 0.00018 -0.00048 1.57933 A27 1.78274 -0.00012 -0.00251 -0.00029 -0.00280 1.77993 A28 2.07543 -0.00002 0.00042 -0.00002 0.00039 2.07582 A29 2.08848 0.00006 0.00063 0.00032 0.00095 2.08942 A30 1.99618 0.00001 0.00111 -0.00014 0.00096 1.99714 D1 1.11767 0.00005 0.00193 0.00031 0.00224 1.11991 D2 -1.64593 0.00005 -0.00093 0.00066 -0.00027 -1.64620 D3 3.08530 -0.00008 -0.00156 -0.00005 -0.00161 3.08369 D4 0.32170 -0.00008 -0.00442 0.00030 -0.00412 0.31758 D5 -0.59755 0.00001 0.00311 0.00023 0.00335 -0.59420 D6 2.92204 0.00001 0.00025 0.00058 0.00084 2.92287 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09389 0.00001 -0.00012 0.00000 -0.00011 -2.09400 D9 2.18056 0.00001 -0.00081 0.00014 -0.00067 2.17989 D10 -2.18056 -0.00001 0.00081 -0.00014 0.00067 -2.17989 D11 2.00873 0.00000 0.00069 -0.00013 0.00056 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09389 -0.00001 0.00012 0.00000 0.00011 2.09400 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00873 0.00000 -0.00069 0.00013 -0.00056 -2.00929 D16 -1.11767 -0.00005 -0.00193 -0.00031 -0.00224 -1.11991 D17 -3.08530 0.00008 0.00156 0.00005 0.00161 -3.08369 D18 0.59755 -0.00001 -0.00311 -0.00023 -0.00335 0.59420 D19 1.64593 -0.00005 0.00093 -0.00066 0.00027 1.64620 D20 -0.32170 0.00008 0.00442 -0.00030 0.00412 -0.31758 D21 -2.92204 -0.00001 -0.00025 -0.00058 -0.00084 -2.92287 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09389 -0.00001 0.00012 0.00000 0.00011 2.09400 D24 -2.18056 -0.00001 0.00081 -0.00014 0.00067 -2.17989 D25 2.18056 0.00001 -0.00081 0.00014 -0.00067 2.17989 D26 -2.00873 0.00000 -0.00069 0.00013 -0.00056 -2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09389 0.00001 -0.00012 0.00000 -0.00011 -2.09400 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00873 0.00000 0.00069 -0.00013 0.00056 2.00929 D31 1.11767 0.00005 0.00193 0.00031 0.00224 1.11991 D32 -1.64593 0.00005 -0.00093 0.00066 -0.00027 -1.64620 D33 -0.59755 0.00001 0.00311 0.00023 0.00335 -0.59420 D34 2.92204 0.00001 0.00025 0.00058 0.00084 2.92287 D35 3.08530 -0.00008 -0.00156 -0.00005 -0.00161 3.08369 D36 0.32170 -0.00008 -0.00442 0.00030 -0.00412 0.31758 D37 -1.11767 -0.00005 -0.00193 -0.00031 -0.00224 -1.11991 D38 0.59755 -0.00001 -0.00311 -0.00023 -0.00335 0.59420 D39 -3.08530 0.00008 0.00156 0.00005 0.00161 -3.08369 D40 1.64593 -0.00005 0.00093 -0.00066 0.00027 1.64620 D41 -2.92204 -0.00001 -0.00025 -0.00058 -0.00084 -2.92287 D42 -0.32170 0.00008 0.00442 -0.00030 0.00412 -0.31758 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003200 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-1.050499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021796 0.028419 -0.003596 2 6 0 -0.014728 0.035052 1.389632 3 6 0 1.167059 0.028419 2.127545 4 6 0 2.082714 -1.913132 1.616747 5 6 0 1.171005 -2.479171 0.728172 6 6 0 0.893859 -1.913132 -0.514394 7 1 0 -0.967422 -0.020638 -0.537383 8 1 0 -0.918460 -0.310803 1.893778 9 1 0 0.422809 -3.154824 1.145553 10 1 0 1.691546 -1.406292 -1.051031 11 1 0 0.135527 -2.359326 -1.152662 12 1 0 0.768194 0.551579 -0.535940 13 1 0 1.124498 -0.020638 3.212590 14 1 0 2.035033 0.551579 1.734994 15 1 0 2.958385 -1.406292 1.219903 16 1 0 2.227447 -2.359326 2.597311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.440315 1.393262 0.000000 4 C 3.290000 2.871632 2.206572 0.000000 5 C 2.871632 2.857414 2.871632 1.393262 0.000000 6 C 2.206572 2.871632 3.290000 2.440315 1.393262 7 H 1.086988 2.150375 3.414711 4.186304 3.495552 8 H 2.125819 1.091105 2.125819 3.413393 3.228982 9 H 3.413393 3.228982 3.413393 2.125819 1.091105 10 H 2.468007 3.308426 3.526589 2.743527 2.141867 11 H 2.654511 3.495552 4.186304 3.414711 2.150375 12 H 1.086817 2.141867 2.743527 3.526589 3.308426 13 H 3.414711 2.150375 1.086988 2.654511 3.495552 14 H 2.743527 2.141867 1.086817 2.468007 3.308426 15 H 3.526589 3.308426 2.468007 1.086817 2.141867 16 H 4.186304 3.495552 2.654511 1.086988 2.150375 6 7 8 9 10 6 C 0.000000 7 H 2.654511 0.000000 8 H 3.413393 2.448906 0.000000 9 H 2.125819 3.819442 3.232228 0.000000 10 H 1.086817 3.042036 4.084621 3.080915 0.000000 11 H 1.086988 2.657918 3.819442 2.448906 1.827511 12 H 2.468007 1.827511 3.080915 4.084621 2.225120 13 H 4.186304 4.293999 2.448906 3.819442 4.518855 14 H 3.526589 3.808657 3.080915 4.084621 3.422453 15 H 2.743527 4.518855 4.084621 3.080915 2.600390 16 H 3.414711 5.050045 3.819442 2.448906 3.808657 11 12 13 14 15 11 H 0.000000 12 H 3.042036 0.000000 13 H 5.050045 3.808657 0.000000 14 H 4.518855 2.600390 1.827511 0.000000 15 H 3.808657 3.422453 3.042036 2.225120 0.000000 16 H 4.293999 4.518855 2.657918 3.042036 1.827511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220158 1.103286 0.176955 2 6 0 0.000000 1.428707 -0.411684 3 6 0 -1.220158 1.103286 0.176955 4 6 0 -1.220158 -1.103286 0.176955 5 6 0 0.000000 -1.428707 -0.411684 6 6 0 1.220158 -1.103286 0.176955 7 1 0 2.147000 1.328959 -0.344176 8 1 0 0.000000 1.616114 -1.486574 9 1 0 0.000000 -1.616114 -1.486574 10 1 0 1.300195 -1.112560 1.260782 11 1 0 2.147000 -1.328959 -0.344176 12 1 0 1.300195 1.112560 1.260782 13 1 0 -2.147000 1.328959 -0.344176 14 1 0 -1.300195 1.112560 1.260782 15 1 0 -1.300195 -1.112560 1.260782 16 1 0 -2.147000 -1.328959 -0.344176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423400 3.5666562 2.2800774 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 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 225.1410874042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.543092974 A.U. after 7 cycles Convg = 0.8240D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000017887 0.000007632 0.000036050 2 6 0.000025513 0.000006134 -0.000014232 3 6 -0.000040071 0.000007632 -0.000003718 4 6 -0.000021412 -0.000031933 -0.000014127 5 6 0.000018471 0.000021065 -0.000010304 6 6 0.000000773 -0.000031933 0.000025640 7 1 0.000009381 -0.000012680 -0.000010646 8 1 -0.000002231 -0.000024404 0.000001245 9 1 -0.000019045 0.000011248 0.000010624 10 1 0.000010095 -0.000000684 -0.000011675 11 1 -0.000005155 0.000018141 -0.000002538 12 1 0.000003875 0.000012503 -0.000008205 13 1 0.000013987 -0.000012680 -0.000002390 14 1 0.000009018 0.000012503 0.000001013 15 1 0.000015237 -0.000000684 -0.000002457 16 1 -0.000000549 0.000018141 0.000005719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040071 RMS 0.000015878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020114 RMS 0.000010194 Search for a local minimum. Step number 7 out of a maximum of 98 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 1 2 3 4 5 6 7 DE= -2.57D-06 DEPred=-1.05D-06 R= 2.45D+00 SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0667D-02 Trust test= 2.45D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00870 0.01521 0.02403 0.02455 Eigenvalues --- 0.03593 0.04345 0.04546 0.05470 0.06256 Eigenvalues --- 0.06483 0.06688 0.06886 0.06978 0.07347 Eigenvalues --- 0.07925 0.08068 0.08311 0.08359 0.08896 Eigenvalues --- 0.08917 0.09487 0.10055 0.14999 0.15016 Eigenvalues --- 0.15960 0.19354 0.22023 0.36434 0.36487 Eigenvalues --- 0.36669 0.36669 0.36669 0.36739 0.36739 Eigenvalues --- 0.36739 0.36763 0.39510 0.43926 0.46539 Eigenvalues --- 0.48339 0.51470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.09282344D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34669 -0.62333 0.33700 -0.01247 -0.04790 Iteration 1 RMS(Cart)= 0.00031562 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 9.58D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63288 -0.00002 -0.00007 0.00001 -0.00007 2.63282 R2 4.16982 0.00000 0.00019 0.00023 0.00042 4.17023 R3 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R4 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R5 2.63288 -0.00002 -0.00007 0.00001 -0.00007 2.63282 R6 2.06189 0.00001 -0.00003 0.00005 0.00002 2.06191 R7 4.16982 0.00000 0.00019 0.00023 0.00042 4.17023 R8 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R9 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R10 2.63288 -0.00002 -0.00007 0.00001 -0.00007 2.63282 R11 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R12 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R13 2.63288 -0.00002 -0.00007 0.00001 -0.00007 2.63282 R14 2.06189 0.00001 -0.00003 0.00005 0.00002 2.06191 R15 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R16 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 A1 1.80654 -0.00001 -0.00014 -0.00004 -0.00018 1.80636 A2 2.08942 0.00001 0.00015 0.00000 0.00015 2.08957 A3 2.07582 0.00000 0.00004 0.00003 0.00007 2.07589 A4 1.77993 -0.00002 -0.00044 -0.00003 -0.00047 1.77946 A5 1.57933 0.00002 0.00010 0.00010 0.00020 1.57953 A6 1.99714 -0.00001 0.00006 -0.00004 0.00002 1.99715 A7 2.13400 0.00001 0.00001 -0.00001 0.00001 2.13400 A8 2.04466 0.00000 0.00000 -0.00003 -0.00003 2.04463 A9 2.04466 0.00000 0.00000 -0.00003 -0.00003 2.04463 A10 1.80654 -0.00001 -0.00014 -0.00004 -0.00018 1.80636 A11 2.08942 0.00001 0.00015 0.00000 0.00015 2.08957 A12 2.07582 0.00000 0.00004 0.00003 0.00007 2.07589 A13 1.77993 -0.00002 -0.00044 -0.00003 -0.00047 1.77946 A14 1.57933 0.00002 0.00010 0.00010 0.00020 1.57953 A15 1.99714 -0.00001 0.00006 -0.00004 0.00002 1.99715 A16 1.80654 -0.00001 -0.00014 -0.00004 -0.00018 1.80636 A17 1.57933 0.00002 0.00010 0.00010 0.00020 1.57953 A18 1.77993 -0.00002 -0.00044 -0.00003 -0.00047 1.77946 A19 2.07582 0.00000 0.00004 0.00003 0.00007 2.07589 A20 2.08942 0.00001 0.00015 0.00000 0.00015 2.08957 A21 1.99714 -0.00001 0.00006 -0.00004 0.00002 1.99715 A22 2.13400 0.00001 0.00001 -0.00001 0.00001 2.13400 A23 2.04466 0.00000 0.00000 -0.00003 -0.00003 2.04463 A24 2.04466 0.00000 0.00000 -0.00003 -0.00003 2.04463 A25 1.80654 -0.00001 -0.00014 -0.00004 -0.00018 1.80636 A26 1.57933 0.00002 0.00010 0.00010 0.00020 1.57953 A27 1.77993 -0.00002 -0.00044 -0.00003 -0.00047 1.77946 A28 2.07582 0.00000 0.00004 0.00003 0.00007 2.07589 A29 2.08942 0.00001 0.00015 0.00000 0.00015 2.08957 A30 1.99714 -0.00001 0.00006 -0.00004 0.00002 1.99715 D1 1.11991 0.00002 0.00030 0.00008 0.00038 1.12029 D2 -1.64620 0.00002 0.00027 0.00031 0.00058 -1.64562 D3 3.08369 -0.00001 -0.00028 0.00002 -0.00026 3.08342 D4 0.31758 0.00000 -0.00031 0.00024 -0.00007 0.31751 D5 -0.59420 0.00000 0.00025 -0.00002 0.00023 -0.59397 D6 2.92287 0.00000 0.00022 0.00020 0.00043 2.92330 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09400 0.00000 -0.00005 -0.00005 -0.00010 -2.09410 D9 2.17989 0.00000 -0.00008 -0.00003 -0.00011 2.17978 D10 -2.17989 0.00000 0.00008 0.00003 0.00011 -2.17978 D11 2.00929 0.00000 0.00004 -0.00002 0.00001 2.00931 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09400 0.00000 0.00005 0.00005 0.00010 2.09410 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 -0.00004 0.00002 -0.00001 -2.00931 D16 -1.11991 -0.00002 -0.00030 -0.00008 -0.00038 -1.12029 D17 -3.08369 0.00001 0.00028 -0.00002 0.00026 -3.08342 D18 0.59420 0.00000 -0.00025 0.00002 -0.00023 0.59397 D19 1.64620 -0.00002 -0.00027 -0.00031 -0.00058 1.64562 D20 -0.31758 0.00000 0.00031 -0.00024 0.00007 -0.31751 D21 -2.92287 0.00000 -0.00022 -0.00020 -0.00043 -2.92330 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09400 0.00000 0.00005 0.00005 0.00010 2.09410 D24 -2.17989 0.00000 0.00008 0.00003 0.00011 -2.17978 D25 2.17989 0.00000 -0.00008 -0.00003 -0.00011 2.17978 D26 -2.00929 0.00000 -0.00004 0.00002 -0.00001 -2.00931 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09400 0.00000 -0.00005 -0.00005 -0.00010 -2.09410 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00004 -0.00002 0.00001 2.00931 D31 1.11991 0.00002 0.00030 0.00008 0.00038 1.12029 D32 -1.64620 0.00002 0.00027 0.00031 0.00058 -1.64562 D33 -0.59420 0.00000 0.00025 -0.00002 0.00023 -0.59397 D34 2.92287 0.00000 0.00022 0.00020 0.00043 2.92330 D35 3.08369 -0.00001 -0.00028 0.00002 -0.00026 3.08342 D36 0.31758 0.00000 -0.00031 0.00024 -0.00007 0.31751 D37 -1.11991 -0.00002 -0.00030 -0.00008 -0.00038 -1.12029 D38 0.59420 0.00000 -0.00025 0.00002 -0.00023 0.59397 D39 -3.08369 0.00001 0.00028 -0.00002 0.00026 -3.08342 D40 1.64620 -0.00002 -0.00027 -0.00031 -0.00058 1.64562 D41 -2.92287 0.00000 -0.00022 -0.00020 -0.00043 -2.92330 D42 -0.31758 0.00000 0.00031 -0.00024 0.00007 -0.31751 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-5.902321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5072 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.715 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9357 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9825 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4889 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2691 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1505 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5072 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.715 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9357 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9825 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4889 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4276 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5072 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4889 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9825 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9357 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.715 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4276 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2691 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1505 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5072 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4889 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9825 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9357 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.715 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4276 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1661 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3202 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6823 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1961 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0454 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4684 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9775 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8984 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8984 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9775 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1241 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1661 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6823 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0454 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.3202 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1961 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4684 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9775 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8984 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8984 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1241 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9775 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1241 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1661 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.3202 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0454 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4684 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6823 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1961 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1661 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0454 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6823 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.3202 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4684 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021796 0.028419 -0.003596 2 6 0 -0.014728 0.035052 1.389632 3 6 0 1.167059 0.028419 2.127545 4 6 0 2.082714 -1.913132 1.616747 5 6 0 1.171005 -2.479171 0.728172 6 6 0 0.893859 -1.913132 -0.514394 7 1 0 -0.967422 -0.020638 -0.537383 8 1 0 -0.918460 -0.310803 1.893778 9 1 0 0.422809 -3.154824 1.145553 10 1 0 1.691546 -1.406292 -1.051031 11 1 0 0.135527 -2.359326 -1.152662 12 1 0 0.768194 0.551579 -0.535940 13 1 0 1.124498 -0.020638 3.212590 14 1 0 2.035033 0.551579 1.734994 15 1 0 2.958385 -1.406292 1.219903 16 1 0 2.227447 -2.359326 2.597311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.440315 1.393262 0.000000 4 C 3.290000 2.871632 2.206572 0.000000 5 C 2.871632 2.857414 2.871632 1.393262 0.000000 6 C 2.206572 2.871632 3.290000 2.440315 1.393262 7 H 1.086988 2.150375 3.414711 4.186304 3.495552 8 H 2.125819 1.091105 2.125819 3.413393 3.228982 9 H 3.413393 3.228982 3.413393 2.125819 1.091105 10 H 2.468007 3.308426 3.526589 2.743527 2.141867 11 H 2.654511 3.495552 4.186304 3.414711 2.150375 12 H 1.086817 2.141867 2.743527 3.526589 3.308426 13 H 3.414711 2.150375 1.086988 2.654511 3.495552 14 H 2.743527 2.141867 1.086817 2.468007 3.308426 15 H 3.526589 3.308426 2.468007 1.086817 2.141867 16 H 4.186304 3.495552 2.654511 1.086988 2.150375 6 7 8 9 10 6 C 0.000000 7 H 2.654511 0.000000 8 H 3.413393 2.448906 0.000000 9 H 2.125819 3.819442 3.232228 0.000000 10 H 1.086817 3.042036 4.084621 3.080915 0.000000 11 H 1.086988 2.657918 3.819442 2.448906 1.827511 12 H 2.468007 1.827511 3.080915 4.084621 2.225120 13 H 4.186304 4.293999 2.448906 3.819442 4.518855 14 H 3.526589 3.808657 3.080915 4.084621 3.422453 15 H 2.743527 4.518855 4.084621 3.080915 2.600390 16 H 3.414711 5.050045 3.819442 2.448906 3.808657 11 12 13 14 15 11 H 0.000000 12 H 3.042036 0.000000 13 H 5.050045 3.808657 0.000000 14 H 4.518855 2.600390 1.827511 0.000000 15 H 3.808657 3.422453 3.042036 2.225120 0.000000 16 H 4.293999 4.518855 2.657918 3.042036 1.827511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220158 1.103286 0.176955 2 6 0 0.000000 1.428707 -0.411684 3 6 0 -1.220158 1.103286 0.176955 4 6 0 -1.220158 -1.103286 0.176955 5 6 0 0.000000 -1.428707 -0.411684 6 6 0 1.220158 -1.103286 0.176955 7 1 0 2.147000 1.328959 -0.344176 8 1 0 0.000000 1.616114 -1.486574 9 1 0 0.000000 -1.616114 -1.486574 10 1 0 1.300195 -1.112560 1.260782 11 1 0 2.147000 -1.328959 -0.344176 12 1 0 1.300195 1.112560 1.260782 13 1 0 -2.147000 1.328959 -0.344176 14 1 0 -1.300195 1.112560 1.260782 15 1 0 -1.300195 -1.112560 1.260782 16 1 0 -2.147000 -1.328959 -0.344176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423400 3.5666562 2.2800774 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44914 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36758 -0.35434 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22867 -0.21275 Alpha virt. eigenvalues -- 0.00176 0.00841 0.09664 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13494 0.14028 0.17730 0.18747 0.19111 Alpha virt. eigenvalues -- 0.19578 0.23224 0.23471 0.26875 0.32840 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48516 0.49956 0.54642 Alpha virt. eigenvalues -- 0.55109 0.55847 0.58267 0.60944 0.62011 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67156 0.70474 0.72819 Alpha virt. eigenvalues -- 0.78199 0.79552 0.83967 0.85405 0.87103 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89973 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94173 0.95472 0.98042 1.01385 1.09305 Alpha virt. eigenvalues -- 1.13660 1.21508 1.21834 1.27810 1.42536 Alpha virt. eigenvalues -- 1.52988 1.53097 1.53222 1.60676 1.64489 Alpha virt. eigenvalues -- 1.73587 1.78195 1.81274 1.86676 1.89415 Alpha virt. eigenvalues -- 1.96343 2.01957 2.05464 2.05797 2.06418 Alpha virt. eigenvalues -- 2.07100 2.13696 2.17971 2.25893 2.25981 Alpha virt. eigenvalues -- 2.30123 2.31340 2.35454 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56671 2.58139 2.76018 2.81147 2.85086 Alpha virt. eigenvalues -- 2.89326 4.11755 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092585 0.566516 -0.042811 -0.021181 -0.023302 0.107733 2 C 0.566516 4.723828 0.566516 -0.023302 -0.041533 -0.023302 3 C -0.042811 0.566516 5.092585 0.107733 -0.023302 -0.021181 4 C -0.021181 -0.023302 0.107733 5.092585 0.566516 -0.042811 5 C -0.023302 -0.041533 -0.023302 0.566516 4.723828 0.566516 6 C 0.107733 -0.023302 -0.021181 -0.042811 0.566516 5.092585 7 H 0.364832 -0.025873 0.005212 0.000207 0.000375 -0.007171 8 H -0.054234 0.377107 -0.054234 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054234 0.377107 -0.054234 10 H -0.013134 -0.001344 0.001184 -0.008937 -0.035406 0.370476 11 H -0.007171 0.000375 0.000207 0.005212 -0.025873 0.364832 12 H 0.370476 -0.035406 -0.008937 0.001184 -0.001344 -0.013134 13 H 0.005212 -0.025873 0.364832 -0.007171 0.000375 0.000207 14 H -0.008937 -0.035406 0.370476 -0.013134 -0.001344 0.001184 15 H 0.001184 -0.001344 -0.013134 0.370476 -0.035406 -0.008937 16 H 0.000207 0.000375 -0.007171 0.364832 -0.025873 0.005212 7 8 9 10 11 12 1 C 0.364832 -0.054234 0.000339 -0.013134 -0.007171 0.370476 2 C -0.025873 0.377107 -0.001128 -0.001344 0.000375 -0.035406 3 C 0.005212 -0.054234 0.000339 0.001184 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054234 -0.008937 0.005212 0.001184 5 C 0.000375 -0.001128 0.377107 -0.035406 -0.025873 -0.001344 6 C -0.007171 0.000339 -0.054234 0.370476 0.364832 -0.013134 7 H 0.567533 -0.007040 0.000054 0.000862 -0.001471 -0.041536 8 H -0.007040 0.617623 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617623 0.005751 -0.007040 -0.000052 10 H 0.000862 -0.000052 0.005751 0.575647 -0.041536 -0.003870 11 H -0.001471 0.000054 -0.007040 -0.041536 0.567533 0.000862 12 H -0.041536 0.005751 -0.000052 -0.003870 0.000862 0.575647 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007040 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001184 0.000207 2 C -0.025873 -0.035406 -0.001344 0.000375 3 C 0.364832 0.370476 -0.013134 -0.007171 4 C -0.007171 -0.013134 0.370476 0.364832 5 C 0.000375 -0.001344 -0.035406 -0.025873 6 C 0.000207 0.001184 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007040 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567533 -0.041536 0.000862 -0.001471 14 H -0.041536 0.575647 -0.003870 0.000862 15 H 0.000862 -0.003870 0.575647 -0.041536 16 H -0.001471 0.000862 -0.041536 0.567533 Mulliken atomic charges: 1 1 C -0.338314 2 C -0.020208 3 C -0.338314 4 C -0.338314 5 C -0.020208 6 C -0.338314 7 H 0.144286 8 H 0.117075 9 H 0.117075 10 H 0.145594 11 H 0.144286 12 H 0.145594 13 H 0.144286 14 H 0.145594 15 H 0.145594 16 H 0.144286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048433 2 C 0.096867 3 C -0.048433 4 C -0.048433 5 C 0.096867 6 C -0.048433 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0615 Tot= 0.0615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5702 YY= -42.4788 ZZ= -35.6124 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3170 YY= -4.5917 ZZ= 2.2747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2159 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5445 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5420 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1388 YYYY= -436.1807 ZZZZ= -94.8143 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4743 XXZZ= -70.2645 YYZZ= -79.0194 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251410874042D+02 E-N=-9.924296557886D+02 KE= 2.321693787867D+02 Symmetry A1 KE= 7.471344346871D+01 Symmetry A2 KE= 3.981795331115D+01 Symmetry B1 KE= 4.133573508832D+01 Symmetry B2 KE= 7.630224691849D+01 B after Tr= 1.690830 -1.939381 1.667270 Rot= -0.490933 -0.124090 0.836022 0.211316 Ang= 238.80 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,3,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 Variables: B1=1.39326219 B2=1.39326219 B3=2.20657177 B4=1.39326219 B5=1.39326219 B6=1.08698766 B7=1.09110525 B8=1.09110525 B9=1.08681699 B10=1.08698766 B11=1.08681699 B12=1.08698766 B13=1.08681699 B14=1.08681699 B15=1.08698766 A1=122.26912643 A2=103.50721064 A3=103.50721064 A4=122.26912643 A5=119.7149999 A6=117.15045178 A7=117.15045178 A8=118.93572058 A9=119.7149999 A10=118.93572058 A11=119.7149999 A12=118.93572058 A13=90.48891863 A14=101.98251351 D1=-64.16607266 D2=0. D3=64.16607266 D4=176.68231192 D5=-94.32016515 D6=-94.32016515 D7=34.04540675 D8=-176.68231192 D9=-34.04540675 D10=-176.68231192 D11=34.04540675 D12=119.97745207 D13=-124.89844529 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\14-Dec-2010 \0\\# opt rb3lyp/6-31g(d) geom=connectivity\\Opt2\\0,1\C,-0.0217962021 ,0.0284188547,-0.0035962864\C,-0.0147280848,0.0350524477,1.3896321806\ C,1.1670590488,0.0284188545,2.127544567\C,2.0827140279,-1.9131323198,1 .6167471561\C,1.1710050734,-2.4791714229,0.7281718695\C,0.893858777,-1 .9131323196,-0.5143936973\H,-0.9674215549,-0.02063787,-0.537383039\H,- 0.9184599706,-0.310803065,1.8937783031\H,0.4228087008,-3.1548238189,1. 1455526282\H,1.6915457733,-1.4062924502,-1.0510313554\H,0.1355271705,- 2.3593259587,-1.1526621192\H,0.7681940173,0.5515789391,-0.5359403035\H ,1.1244981081,-0.0206378703,3.2125902672\H,2.0350331944,0.551578939,1. 7349944657\H,2.9583849504,-1.4062924504,1.2199034138\H,2.2274468335,-2 .359325959,2.597311187\\Version=EM64L-G09RevB.01\State=1-A1\HF=-234.54 3093\RMSD=8.240e-09\RMSF=1.588e-05\Dipole=0.0185794,0.011489,-0.010364 5\Quadrupole=0.8195789,-2.2611685,1.4415896,1.8639717,0.5037545,-1.039 8151\PG=C02V [SGV(C2H2),X(C4H8)]\\@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 2 minutes 24.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 00:35:46 2010.