Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat G) new.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06995 1.20634 0.17843 C -1.38976 0. -0.41407 C -1.06995 -1.20634 0.17843 C 1.06995 -1.20634 0.17843 C 1.38976 0. -0.41407 C 1.06995 1.20634 0.17843 H -1.27552 2.12395 -0.34028 H -1.56777 0. -1.47564 H 1.56777 0. -1.47564 H 1.09617 1.28091 1.24974 H 1.27552 2.12395 -0.34028 H -1.09617 1.28091 1.24974 H -1.27552 -2.12395 -0.34028 H -1.09617 -1.28091 1.24974 H 1.09617 -1.28091 1.24974 H 1.27552 -2.12395 -0.34028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3852 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6457 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8607 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0356 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3988 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6647 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4682 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4682 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3852 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6457 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8607 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0356 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3988 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6895 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3852 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3988 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0356 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8607 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6457 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6895 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6647 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4682 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4682 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3852 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3988 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0356 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8607 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6457 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6895 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7642 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8926 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9769 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3201 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4311 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9121 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1403 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.363 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.363 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4967 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1403 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4967 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7642 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9769 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4311 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8926 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3201 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9121 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1403 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.363 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.363 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4967 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1403 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4967 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7642 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8926 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4311 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9121 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9769 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3201 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7642 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4311 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9769 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8926 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9121 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3201 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069945 1.206336 0.178434 2 6 0 -1.389761 0.000000 -0.414066 3 6 0 -1.069945 -1.206336 0.178434 4 6 0 1.069945 -1.206336 0.178434 5 6 0 1.389761 0.000000 -0.414066 6 6 0 1.069945 1.206336 0.178434 7 1 0 -1.275518 2.123951 -0.340276 8 1 0 -1.567770 0.000000 -1.475636 9 1 0 1.567770 0.000000 -1.475636 10 1 0 1.096169 1.280911 1.249739 11 1 0 1.275518 2.123951 -0.340276 12 1 0 -1.096169 1.280911 1.249739 13 1 0 -1.275518 -2.123951 -0.340276 14 1 0 -1.096169 -1.280911 1.249739 15 1 0 1.096169 -1.280911 1.249739 16 1 0 1.275518 -2.123951 -0.340276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381516 0.000000 3 C 2.412673 1.381516 0.000000 4 C 3.224922 2.802938 2.139891 0.000000 5 C 2.802938 2.779522 2.802938 1.381516 0.000000 6 C 2.139891 2.802938 3.224922 2.412673 1.381516 7 H 1.073935 2.128300 3.376704 4.106223 3.408859 8 H 2.106900 1.076391 2.106900 3.338973 3.142280 9 H 3.338973 3.142280 3.338973 2.106900 1.076391 10 H 2.417707 3.254048 3.467873 2.708280 2.120183 11 H 2.571434 3.408859 4.106223 3.376704 2.128300 12 H 1.074217 2.120183 2.708280 3.467873 3.254048 13 H 3.376704 2.128300 1.073935 2.571434 3.408859 14 H 2.708280 2.120183 1.074217 2.417707 3.254048 15 H 3.467873 3.254048 2.417707 1.074217 2.120183 16 H 4.106223 3.408859 2.571434 1.073935 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338973 2.426030 0.000000 9 H 2.106900 3.726190 3.135541 0.000000 10 H 1.074217 2.977207 4.020569 3.048083 0.000000 11 H 1.073935 2.551035 3.726190 2.426030 1.808599 12 H 2.417707 1.808599 3.048083 4.020569 2.192338 13 H 4.106223 4.247901 2.426030 3.726190 4.443661 14 H 3.467873 3.762100 3.048083 4.020569 3.371835 15 H 2.708280 4.443661 4.020569 3.048083 2.561822 16 H 3.376704 4.955043 3.726190 2.426030 3.762100 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955043 3.762100 0.000000 14 H 4.443661 2.561822 1.808599 0.000000 15 H 3.762100 3.371835 2.977207 2.192338 0.000000 16 H 4.247901 4.443661 2.551035 2.977207 1.808599 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 1.206336 1.069945 0.178430 2 6 0 0.000000 1.389761 -0.414071 3 6 0 -1.206336 1.069945 0.178430 4 6 0 -1.206336 -1.069945 0.178430 5 6 0 0.000000 -1.389761 -0.414071 6 6 0 1.206336 -1.069945 0.178430 7 1 0 2.123951 1.275518 -0.340281 8 1 0 0.000000 1.567770 -1.475640 9 1 0 0.000000 -1.567770 -1.475640 10 1 0 1.280911 -1.096169 1.249734 11 1 0 2.123951 -1.275518 -0.340281 12 1 0 1.280911 1.096169 1.249734 13 1 0 -2.123951 1.275518 -0.340281 14 1 0 -1.280911 1.096169 1.249734 15 1 0 -1.280911 -1.096169 1.249734 16 1 0 -2.123951 -1.275518 -0.340281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349225 3.7588471 2.3803489 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317685868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.82D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540458323 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23327694. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 9.16D-02 1.32D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.23D-02 5.90D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 7.63D-04 4.39D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.36D-05 6.59D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.44D-07 6.81D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.52D-10 5.38D-06. 13 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.64D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 3.66D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 106 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -10.17904 -10.17904 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16592 -0.80357 -0.75957 -0.69097 -0.63890 Alpha occ. eigenvalues -- -0.56785 -0.52635 -0.48258 -0.45113 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38162 -0.37384 -0.35299 -0.34421 Alpha occ. eigenvalues -- -0.33467 -0.23460 -0.20688 Alpha virt. eigenvalues -- 0.00095 0.02224 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14692 0.17898 0.18953 0.19804 Alpha virt. eigenvalues -- 0.20301 0.23939 0.24202 0.26940 0.33061 Alpha virt. eigenvalues -- 0.36953 0.41454 0.48176 0.50554 0.54229 Alpha virt. eigenvalues -- 0.55707 0.55985 0.57928 0.61237 0.62065 Alpha virt. eigenvalues -- 0.64036 0.64993 0.67848 0.72219 0.74158 Alpha virt. eigenvalues -- 0.78751 0.80554 0.84663 0.86286 0.88312 Alpha virt. eigenvalues -- 0.88549 0.89231 0.90478 0.91760 0.93639 Alpha virt. eigenvalues -- 0.95244 0.96992 0.99367 1.02561 1.13160 Alpha virt. eigenvalues -- 1.15344 1.22124 1.24577 1.29296 1.42467 Alpha virt. eigenvalues -- 1.52144 1.55538 1.56359 1.63403 1.66356 Alpha virt. eigenvalues -- 1.73478 1.77630 1.82354 1.86824 1.91866 Alpha virt. eigenvalues -- 1.97183 2.03265 2.05892 2.07519 2.10070 Alpha virt. eigenvalues -- 2.10200 2.17891 2.19778 2.27037 2.27184 Alpha virt. eigenvalues -- 2.32428 2.33675 2.38856 2.52114 2.53137 Alpha virt. eigenvalues -- 2.59527 2.61000 2.77417 2.82970 2.87281 Alpha virt. eigenvalues -- 2.92562 4.14224 4.27744 4.31851 4.40365 Alpha virt. eigenvalues -- 4.43177 4.54713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096605 0.575873 -0.041915 -0.025161 -0.029085 0.108854 2 C 0.575873 4.718017 0.575873 -0.029085 -0.050106 -0.029085 3 C -0.041915 0.575873 5.096605 0.108854 -0.029085 -0.025161 4 C -0.025161 -0.029085 0.108854 5.096605 0.575873 -0.041915 5 C -0.029085 -0.050106 -0.029085 0.575873 4.718017 0.575873 6 C 0.108854 -0.029085 -0.025161 -0.041915 0.575873 5.096605 7 H 0.366574 -0.025942 0.005720 0.000257 0.000408 -0.008883 8 H -0.056199 0.380602 -0.056199 0.000436 -0.001402 0.000436 9 H 0.000436 -0.001402 0.000436 -0.056199 0.380602 -0.056199 10 H -0.014692 -0.001679 0.001410 -0.009735 -0.035264 0.372700 11 H -0.008883 0.000408 0.000257 0.005720 -0.025942 0.366574 12 H 0.372700 -0.035264 -0.009735 0.001410 -0.001679 -0.014692 13 H 0.005720 -0.025942 0.366574 -0.008883 0.000408 0.000257 14 H -0.009735 -0.035264 0.372700 -0.014692 -0.001679 0.001410 15 H 0.001410 -0.001679 -0.014692 0.372700 -0.035264 -0.009735 16 H 0.000257 0.000408 -0.008883 0.366574 -0.025942 0.005720 7 8 9 10 11 12 1 C 0.366574 -0.056199 0.000436 -0.014692 -0.008883 0.372700 2 C -0.025942 0.380602 -0.001402 -0.001679 0.000408 -0.035264 3 C 0.005720 -0.056199 0.000436 0.001410 0.000257 -0.009735 4 C 0.000257 0.000436 -0.056199 -0.009735 0.005720 0.001410 5 C 0.000408 -0.001402 0.380602 -0.035264 -0.025942 -0.001679 6 C -0.008883 0.000436 -0.056199 0.372700 0.366574 -0.014692 7 H 0.567322 -0.007518 0.000077 0.001115 -0.002169 -0.042041 8 H -0.007518 0.619646 -0.000457 -0.000072 0.000077 0.006182 9 H 0.000077 -0.000457 0.619646 0.006182 -0.007518 -0.000072 10 H 0.001115 -0.000072 0.006182 0.574841 -0.042041 -0.005141 11 H -0.002169 0.000077 -0.007518 -0.042041 0.567322 0.001115 12 H -0.042041 0.006182 -0.000072 -0.005141 0.001115 0.574841 13 H -0.000240 -0.007518 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005323 15 H -0.000011 -0.000072 0.006182 0.005323 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007518 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009735 0.001410 0.000257 2 C -0.025942 -0.035264 -0.001679 0.000408 3 C 0.366574 0.372700 -0.014692 -0.008883 4 C -0.008883 -0.014692 0.372700 0.366574 5 C 0.000408 -0.001679 -0.035264 -0.025942 6 C 0.000257 0.001410 -0.009735 0.005720 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007518 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007518 10 H -0.000011 -0.000226 0.005323 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005323 -0.000226 -0.000011 13 H 0.567322 -0.042041 0.001115 -0.002169 14 H -0.042041 0.574841 -0.005141 0.001115 15 H 0.001115 -0.005141 0.574841 -0.042041 16 H -0.002169 0.001115 -0.042041 0.567322 Mulliken charges: 1 1 C -0.342760 2 C -0.015735 3 C -0.342760 4 C -0.342760 5 C -0.015735 6 C -0.342760 7 H 0.145386 8 H 0.115800 9 H 0.115800 10 H 0.147341 11 H 0.145386 12 H 0.147341 13 H 0.145386 14 H 0.147341 15 H 0.147341 16 H 0.145386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050032 2 C 0.100065 3 C -0.050032 4 C -0.050032 5 C 0.100065 6 C -0.050032 APT charges: 1 1 C -0.861217 2 C -0.425644 3 C -0.861217 4 C -0.861217 5 C -0.425644 6 C -0.861217 7 H 0.496006 8 H 0.400349 9 H 0.400349 10 H 0.377858 11 H 0.496006 12 H 0.377858 13 H 0.496006 14 H 0.377858 15 H 0.377858 16 H 0.496006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012647 2 C -0.025295 3 C 0.012647 4 C 0.012647 5 C -0.025295 6 C 0.012647 Electronic spatial extent (au): = 585.5315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0565 Tot= 0.0565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5370 YY= -42.6494 ZZ= -35.4715 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3490 YY= -4.7635 ZZ= 2.4145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1665 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5949 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1674 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9655 YYYY= -413.3378 ZZZZ= -93.7936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8849 XXZZ= -68.7209 YYZZ= -75.5187 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288317685868D+02 E-N=-1.000083117332D+03 KE= 2.325248087187D+02 Symmetry A1 KE= 7.476254226974D+01 Symmetry A2 KE= 3.991030773347D+01 Symmetry B1 KE= 4.140487393181D+01 Symmetry B2 KE= 7.644708478366D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.398 0.000 117.741 0.000 0.000 79.727 Calling FoFJK, ICntrl= 100147 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 0.002449746 0.002094687 -0.001218930 2 6 -0.009605887 0.000000000 0.002321963 3 6 0.002449746 -0.002094687 -0.001218930 4 6 -0.002449746 -0.002094687 -0.001218930 5 6 0.009605887 0.000000000 0.002321963 6 6 -0.002449746 0.002094687 -0.001218930 7 1 -0.002895651 0.008245675 -0.003787769 8 1 -0.000939816 0.000000000 -0.010214737 9 1 0.000939816 0.000000000 -0.010214737 10 1 0.000727766 0.001024918 0.008953086 11 1 0.002895651 0.008245675 -0.003787769 12 1 -0.000727766 0.001024918 0.008953086 13 1 -0.002895651 -0.008245675 -0.003787769 14 1 -0.000727766 -0.001024918 0.008953086 15 1 0.000727766 -0.001024918 0.008953086 16 1 0.002895651 -0.008245675 -0.003787769 ------------------------------------------------------------------- Cartesian Forces: Max 0.010214737 RMS 0.004880062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012837294 RMS 0.004343037 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03722 0.00243 0.00759 0.00929 0.01296 Eigenvalues --- 0.01470 0.02530 0.02671 0.03210 0.03334 Eigenvalues --- 0.03975 0.04146 0.04423 0.05103 0.05429 Eigenvalues --- 0.05567 0.05590 0.05673 0.05901 0.06214 Eigenvalues --- 0.07228 0.07275 0.08451 0.10989 0.11035 Eigenvalues --- 0.12229 0.13650 0.18784 0.37727 0.37982 Eigenvalues --- 0.38211 0.38337 0.38584 0.38812 0.38868 Eigenvalues --- 0.38870 0.38882 0.39093 0.40900 0.46141 Eigenvalues --- 0.46391 0.54965 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56593 -0.56593 -0.12121 0.12121 0.12121 D34 D5 D33 D38 D18 1 -0.12121 0.11904 -0.11904 -0.11904 0.11904 RFO step: Lambda0=0.000000000D+00 Lambda=-4.87623561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02840105 RMS(Int)= 0.00011463 Iteration 2 RMS(Cart)= 0.00010482 RMS(Int)= 0.00003504 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003504 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 (Linear) (Quad) (Total) R1 2.61069 0.01284 0.00000 0.02229 0.02229 2.63297 R2 4.04381 0.00645 0.00000 0.08948 0.08948 4.13328 R3 2.02944 0.00943 0.00000 0.02366 0.02366 2.05311 R4 2.02998 0.00902 0.00000 0.02289 0.02289 2.05286 R5 2.61069 0.01284 0.00000 0.02229 0.02229 2.63297 R6 2.03408 0.01023 0.00000 0.02637 0.02637 2.06045 R7 4.04381 0.00645 0.00000 0.08948 0.08948 4.13328 R8 2.02944 0.00943 0.00000 0.02366 0.02366 2.05311 R9 2.02998 0.00902 0.00000 0.02289 0.02289 2.05286 R10 2.61069 0.01284 0.00000 0.02229 0.02229 2.63297 R11 2.02998 0.00902 0.00000 0.02289 0.02289 2.05286 R12 2.02944 0.00943 0.00000 0.02366 0.02366 2.05311 R13 2.61069 0.01284 0.00000 0.02229 0.02229 2.63297 R14 2.03408 0.01023 0.00000 0.02637 0.02637 2.06045 R15 2.02998 0.00902 0.00000 0.02289 0.02289 2.05286 R16 2.02944 0.00943 0.00000 0.02366 0.02366 2.05311 A1 1.80441 0.00057 0.00000 0.00481 0.00475 1.80916 A2 2.08821 -0.00013 0.00000 0.00003 -0.00007 2.08814 A3 2.07451 -0.00010 0.00000 -0.00025 -0.00025 2.07426 A4 1.76340 0.00091 0.00000 0.01481 0.01480 1.77821 A5 1.59521 -0.00047 0.00000 -0.00947 -0.00944 1.58577 A6 2.00171 -0.00032 0.00000 -0.00548 -0.00544 1.99627 A7 2.12345 0.00040 0.00000 0.00719 0.00716 2.13061 A8 2.05021 -0.00036 0.00000 -0.00516 -0.00516 2.04505 A9 2.05021 -0.00036 0.00000 -0.00516 -0.00516 2.04505 A10 1.80441 0.00057 0.00000 0.00481 0.00475 1.80916 A11 2.08821 -0.00013 0.00000 0.00003 -0.00007 2.08814 A12 2.07451 -0.00010 0.00000 -0.00025 -0.00025 2.07426 A13 1.76340 0.00091 0.00000 0.01481 0.01480 1.77821 A14 1.59521 -0.00047 0.00000 -0.00947 -0.00944 1.58577 A15 2.00171 -0.00032 0.00000 -0.00548 -0.00544 1.99627 A16 1.80441 0.00057 0.00000 0.00481 0.00475 1.80916 A17 1.59521 -0.00047 0.00000 -0.00947 -0.00944 1.58577 A18 1.76340 0.00091 0.00000 0.01481 0.01480 1.77821 A19 2.07451 -0.00010 0.00000 -0.00025 -0.00025 2.07426 A20 2.08821 -0.00013 0.00000 0.00003 -0.00007 2.08814 A21 2.00171 -0.00032 0.00000 -0.00548 -0.00544 1.99627 A22 2.12345 0.00040 0.00000 0.00719 0.00716 2.13061 A23 2.05021 -0.00036 0.00000 -0.00516 -0.00516 2.04505 A24 2.05021 -0.00036 0.00000 -0.00516 -0.00516 2.04505 A25 1.80441 0.00057 0.00000 0.00481 0.00475 1.80916 A26 1.59521 -0.00047 0.00000 -0.00947 -0.00944 1.58577 A27 1.76340 0.00091 0.00000 0.01481 0.01480 1.77821 A28 2.07451 -0.00010 0.00000 -0.00025 -0.00025 2.07426 A29 2.08821 -0.00013 0.00000 0.00003 -0.00007 2.08814 A30 2.00171 -0.00032 0.00000 -0.00548 -0.00544 1.99627 D1 1.13035 -0.00142 0.00000 -0.01405 -0.01406 1.11628 D2 -1.63874 -0.00036 0.00000 -0.00341 -0.00341 -1.64215 D3 3.07138 0.00006 0.00000 0.00778 0.00776 3.07914 D4 0.30229 0.00112 0.00000 0.01843 0.01842 0.32071 D5 -0.60094 -0.00117 0.00000 -0.00559 -0.00559 -0.60652 D6 2.91317 -0.00011 0.00000 0.00506 0.00507 2.91823 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00014 0.00000 0.00220 0.00222 -2.09462 D9 2.17054 0.00047 0.00000 0.00820 0.00827 2.17882 D10 -2.17054 -0.00047 0.00000 -0.00820 -0.00827 -2.17882 D11 2.01580 -0.00033 0.00000 -0.00600 -0.00605 2.00974 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00014 0.00000 -0.00220 -0.00222 2.09462 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00033 0.00000 0.00600 0.00605 -2.00974 D16 -1.13035 0.00142 0.00000 0.01405 0.01406 -1.11628 D17 -3.07138 -0.00006 0.00000 -0.00778 -0.00776 -3.07914 D18 0.60094 0.00117 0.00000 0.00559 0.00559 0.60652 D19 1.63874 0.00036 0.00000 0.00341 0.00341 1.64215 D20 -0.30229 -0.00112 0.00000 -0.01843 -0.01842 -0.32071 D21 -2.91317 0.00011 0.00000 -0.00506 -0.00507 -2.91823 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09684 -0.00014 0.00000 -0.00220 -0.00222 2.09462 D24 -2.17054 -0.00047 0.00000 -0.00820 -0.00827 -2.17882 D25 2.17054 0.00047 0.00000 0.00820 0.00827 2.17882 D26 -2.01580 0.00033 0.00000 0.00600 0.00605 -2.00974 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09684 0.00014 0.00000 0.00220 0.00222 -2.09462 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01580 -0.00033 0.00000 -0.00600 -0.00605 2.00974 D31 1.13035 -0.00142 0.00000 -0.01405 -0.01406 1.11628 D32 -1.63874 -0.00036 0.00000 -0.00341 -0.00341 -1.64215 D33 -0.60094 -0.00117 0.00000 -0.00559 -0.00559 -0.60652 D34 2.91317 -0.00011 0.00000 0.00506 0.00507 2.91823 D35 3.07138 0.00006 0.00000 0.00778 0.00776 3.07914 D36 0.30229 0.00112 0.00000 0.01843 0.01842 0.32071 D37 -1.13035 0.00142 0.00000 0.01405 0.01406 -1.11628 D38 0.60094 0.00117 0.00000 0.00559 0.00559 0.60652 D39 -3.07138 -0.00006 0.00000 -0.00778 -0.00776 -3.07914 D40 1.63874 0.00036 0.00000 0.00341 0.00341 1.64215 D41 -2.91317 0.00011 0.00000 -0.00506 -0.00507 -2.91823 D42 -0.30229 -0.00112 0.00000 -0.01843 -0.01842 -0.32071 Item Value Threshold Converged? Maximum Force 0.012837 0.000450 NO RMS Force 0.004343 0.000300 NO Maximum Displacement 0.079052 0.001800 NO RMS Displacement 0.028406 0.001200 NO Predicted change in Energy=-2.507554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093620 1.219057 0.176901 2 6 0 -1.422594 0.000000 -0.412155 3 6 0 -1.093620 -1.219057 0.176901 4 6 0 1.093620 -1.219057 0.176901 5 6 0 1.422594 0.000000 -0.412155 6 6 0 1.093620 1.219057 0.176901 7 1 0 -1.317350 2.145554 -0.344573 8 1 0 -1.607357 0.000000 -1.486732 9 1 0 1.607357 0.000000 -1.486732 10 1 0 1.109882 1.299042 1.260160 11 1 0 1.317350 2.145554 -0.344573 12 1 0 -1.109882 1.299042 1.260160 13 1 0 -1.317350 -2.145554 -0.344573 14 1 0 -1.109882 -1.299042 1.260160 15 1 0 1.109882 -1.299042 1.260160 16 1 0 1.317350 -2.145554 -0.344573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393309 0.000000 3 C 2.438113 1.393309 0.000000 4 C 3.275425 2.857345 2.187239 0.000000 5 C 2.857345 2.845189 2.857345 1.393309 0.000000 6 C 2.187239 2.857345 3.275425 2.438113 1.393309 7 H 1.086457 2.149196 3.412125 4.171968 3.480699 8 H 2.125488 1.090346 2.125488 3.398389 3.214859 9 H 3.398389 3.214859 3.398389 2.125488 1.090346 10 H 2.456678 3.301149 3.517057 2.741265 2.140546 11 H 2.634978 3.480699 4.171968 3.412125 2.149196 12 H 1.086329 2.140546 2.741265 3.517057 3.301149 13 H 3.412125 2.149196 1.086457 2.634978 3.480699 14 H 2.741265 2.140546 1.086329 2.456678 3.301149 15 H 3.517057 3.301149 2.456678 1.086329 2.140546 16 H 4.171968 3.480699 2.634978 1.086457 2.149196 6 7 8 9 10 6 C 0.000000 7 H 2.634978 0.000000 8 H 3.398389 2.447863 0.000000 9 H 2.125488 3.802872 3.214713 0.000000 10 H 1.086329 3.030381 4.076311 3.079027 0.000000 11 H 1.086457 2.634701 3.802872 2.447863 1.826142 12 H 2.456678 1.826142 3.079027 4.076311 2.219764 13 H 4.171968 4.291108 2.447863 3.802872 4.509087 14 H 3.517057 3.805713 3.079027 4.076311 3.417220 15 H 2.741265 4.509087 4.076311 3.079027 2.598084 16 H 3.412125 5.035400 3.802872 2.447863 3.805713 11 12 13 14 15 11 H 0.000000 12 H 3.030381 0.000000 13 H 5.035400 3.805713 0.000000 14 H 4.509087 2.598084 1.826142 0.000000 15 H 3.805713 3.417220 3.030381 2.219764 0.000000 16 H 4.291108 4.509087 2.634701 3.030381 1.826142 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 1.219057 1.093620 0.177148 2 6 0 0.000000 1.422594 -0.411908 3 6 0 -1.219057 1.093620 0.177148 4 6 0 -1.219057 -1.093620 0.177148 5 6 0 0.000000 -1.422594 -0.411908 6 6 0 1.219057 -1.093620 0.177148 7 1 0 2.145554 1.317350 -0.344327 8 1 0 0.000000 1.607357 -1.486486 9 1 0 0.000000 -1.607357 -1.486486 10 1 0 1.299042 -1.109882 1.260406 11 1 0 2.145554 -1.317350 -0.344327 12 1 0 1.299042 1.109882 1.260406 13 1 0 -2.145554 1.317350 -0.344327 14 1 0 -1.299042 1.109882 1.260406 15 1 0 -1.299042 -1.109882 1.260406 16 1 0 -2.145554 -1.317350 -0.344327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4486825 3.6083826 2.2988325 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6931265265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.98D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat G) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543044415 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0101 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 -0.000315558 0.000023200 -0.000247104 2 6 -0.000845365 0.000000000 0.000431515 3 6 -0.000315558 -0.000023200 -0.000247104 4 6 0.000315558 -0.000023200 -0.000247104 5 6 0.000845365 0.000000000 0.000431515 6 6 0.000315558 0.000023200 -0.000247104 7 1 -0.000256779 0.000381393 -0.000107140 8 1 0.000046933 0.000000000 -0.000528867 9 1 -0.000046933 0.000000000 -0.000528867 10 1 0.000017433 0.000056339 0.000402920 11 1 0.000256779 0.000381393 -0.000107140 12 1 -0.000017433 0.000056339 0.000402920 13 1 -0.000256779 -0.000381393 -0.000107140 14 1 -0.000017433 -0.000056339 0.000402920 15 1 0.000017433 -0.000056339 0.000402920 16 1 0.000256779 -0.000381393 -0.000107140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845365 RMS 0.000308389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988985 RMS 0.000248576 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03722 0.00243 0.00759 0.00921 0.01296 Eigenvalues --- 0.01473 0.02529 0.02671 0.03212 0.03334 Eigenvalues --- 0.03975 0.04146 0.04422 0.05103 0.05429 Eigenvalues --- 0.05567 0.05572 0.05672 0.05895 0.06214 Eigenvalues --- 0.07124 0.07275 0.08282 0.10989 0.11035 Eigenvalues --- 0.12229 0.13648 0.18743 0.37727 0.37848 Eigenvalues --- 0.38211 0.38337 0.38584 0.38812 0.38824 Eigenvalues --- 0.38868 0.38882 0.38887 0.40900 0.46137 Eigenvalues --- 0.46388 0.54684 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56701 -0.56701 -0.12125 0.12125 0.12125 D34 D5 D33 D38 D18 1 -0.12125 0.11912 -0.11912 -0.11912 0.11912 RFO step: Lambda0=0.000000000D+00 Lambda=-5.77030772D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00524591 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 ClnCor: largest displacement from symmetrization is 7.30D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00052 0.00000 0.00014 0.00014 2.63311 R2 4.13328 0.00099 0.00000 0.02913 0.02913 4.16241 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05416 R4 2.05286 0.00041 0.00000 0.00103 0.00103 2.05390 R5 2.63297 0.00052 0.00000 0.00014 0.00014 2.63311 R6 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R7 4.13328 0.00099 0.00000 0.02913 0.02913 4.16241 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05416 R9 2.05286 0.00041 0.00000 0.00103 0.00103 2.05390 R10 2.63297 0.00052 0.00000 0.00014 0.00014 2.63311 R11 2.05286 0.00041 0.00000 0.00103 0.00103 2.05390 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05416 R13 2.63297 0.00052 0.00000 0.00014 0.00014 2.63311 R14 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R15 2.05286 0.00041 0.00000 0.00103 0.00103 2.05390 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05416 A1 1.80916 0.00009 0.00000 -0.00227 -0.00227 1.80689 A2 2.08814 -0.00003 0.00000 0.00141 0.00141 2.08955 A3 2.07426 -0.00001 0.00000 0.00119 0.00117 2.07544 A4 1.77821 0.00013 0.00000 0.00084 0.00084 1.77905 A5 1.58577 -0.00010 0.00000 -0.00492 -0.00492 1.58085 A6 1.99627 -0.00003 0.00000 0.00063 0.00063 1.99689 A7 2.13061 0.00000 0.00000 0.00266 0.00265 2.13326 A8 2.04505 -0.00002 0.00000 -0.00047 -0.00048 2.04457 A9 2.04505 -0.00002 0.00000 -0.00047 -0.00048 2.04457 A10 1.80916 0.00009 0.00000 -0.00227 -0.00227 1.80689 A11 2.08814 -0.00003 0.00000 0.00141 0.00141 2.08955 A12 2.07426 -0.00001 0.00000 0.00119 0.00117 2.07544 A13 1.77821 0.00013 0.00000 0.00084 0.00084 1.77905 A14 1.58577 -0.00010 0.00000 -0.00492 -0.00492 1.58085 A15 1.99627 -0.00003 0.00000 0.00063 0.00063 1.99689 A16 1.80916 0.00009 0.00000 -0.00227 -0.00227 1.80689 A17 1.58577 -0.00010 0.00000 -0.00492 -0.00492 1.58085 A18 1.77821 0.00013 0.00000 0.00084 0.00084 1.77905 A19 2.07426 -0.00001 0.00000 0.00119 0.00117 2.07544 A20 2.08814 -0.00003 0.00000 0.00141 0.00141 2.08955 A21 1.99627 -0.00003 0.00000 0.00063 0.00063 1.99689 A22 2.13061 0.00000 0.00000 0.00266 0.00265 2.13326 A23 2.04505 -0.00002 0.00000 -0.00047 -0.00048 2.04457 A24 2.04505 -0.00002 0.00000 -0.00047 -0.00048 2.04457 A25 1.80916 0.00009 0.00000 -0.00227 -0.00227 1.80689 A26 1.58577 -0.00010 0.00000 -0.00492 -0.00492 1.58085 A27 1.77821 0.00013 0.00000 0.00084 0.00084 1.77905 A28 2.07426 -0.00001 0.00000 0.00119 0.00117 2.07544 A29 2.08814 -0.00003 0.00000 0.00141 0.00141 2.08955 A30 1.99627 -0.00003 0.00000 0.00063 0.00063 1.99689 D1 1.11628 -0.00018 0.00000 0.00330 0.00331 1.11959 D2 -1.64215 -0.00005 0.00000 -0.00159 -0.00159 -1.64374 D3 3.07914 0.00003 0.00000 0.00343 0.00343 3.08257 D4 0.32071 0.00016 0.00000 -0.00146 -0.00147 0.31925 D5 -0.60652 -0.00012 0.00000 0.01011 0.01011 -0.59641 D6 2.91823 0.00001 0.00000 0.00521 0.00521 2.92345 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09462 0.00003 0.00000 0.00055 0.00054 -2.09408 D9 2.17882 0.00006 0.00000 0.00098 0.00097 2.17979 D10 -2.17882 -0.00006 0.00000 -0.00098 -0.00097 -2.17979 D11 2.00974 -0.00004 0.00000 -0.00043 -0.00044 2.00931 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09462 -0.00003 0.00000 -0.00055 -0.00054 2.09408 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00974 0.00004 0.00000 0.00043 0.00044 -2.00931 D16 -1.11628 0.00018 0.00000 -0.00330 -0.00331 -1.11959 D17 -3.07914 -0.00003 0.00000 -0.00343 -0.00343 -3.08257 D18 0.60652 0.00012 0.00000 -0.01011 -0.01011 0.59641 D19 1.64215 0.00005 0.00000 0.00159 0.00159 1.64374 D20 -0.32071 -0.00016 0.00000 0.00146 0.00147 -0.31925 D21 -2.91823 -0.00001 0.00000 -0.00521 -0.00521 -2.92345 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09462 -0.00003 0.00000 -0.00055 -0.00054 2.09408 D24 -2.17882 -0.00006 0.00000 -0.00098 -0.00097 -2.17979 D25 2.17882 0.00006 0.00000 0.00098 0.00097 2.17979 D26 -2.00974 0.00004 0.00000 0.00043 0.00044 -2.00931 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09462 0.00003 0.00000 0.00055 0.00054 -2.09408 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00974 -0.00004 0.00000 -0.00043 -0.00044 2.00931 D31 1.11628 -0.00018 0.00000 0.00330 0.00331 1.11959 D32 -1.64215 -0.00005 0.00000 -0.00159 -0.00159 -1.64374 D33 -0.60652 -0.00012 0.00000 0.01011 0.01011 -0.59641 D34 2.91823 0.00001 0.00000 0.00521 0.00521 2.92345 D35 3.07914 0.00003 0.00000 0.00343 0.00343 3.08257 D36 0.32071 0.00016 0.00000 -0.00146 -0.00147 0.31925 D37 -1.11628 0.00018 0.00000 -0.00330 -0.00331 -1.11959 D38 0.60652 0.00012 0.00000 -0.01011 -0.01011 0.59641 D39 -3.07914 -0.00003 0.00000 -0.00343 -0.00343 -3.08257 D40 1.64215 0.00005 0.00000 0.00159 0.00159 1.64374 D41 -2.91823 -0.00001 0.00000 -0.00521 -0.00521 -2.92345 D42 -0.32071 -0.00016 0.00000 0.00146 0.00147 -0.31925 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016470 0.001800 NO RMS Displacement 0.005248 0.001200 NO Predicted change in Energy=-2.892364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101326 1.220017 0.176715 2 6 0 -1.427247 0.000000 -0.412228 3 6 0 -1.101326 -1.220017 0.176715 4 6 0 1.101326 -1.220017 0.176715 5 6 0 1.427247 0.000000 -0.412228 6 6 0 1.101326 1.220017 0.176715 7 1 0 -1.326066 2.147135 -0.344388 8 1 0 -1.612493 0.000000 -1.487532 9 1 0 1.612493 0.000000 -1.487532 10 1 0 1.112249 1.299879 1.260598 11 1 0 1.326066 2.147135 -0.344388 12 1 0 -1.112249 1.299879 1.260598 13 1 0 -1.326066 -2.147135 -0.344388 14 1 0 -1.112249 -1.299879 1.260598 15 1 0 1.112249 -1.299879 1.260598 16 1 0 1.326066 -2.147135 -0.344388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393384 0.000000 3 C 2.440033 1.393384 0.000000 4 C 3.287163 2.868619 2.202652 0.000000 5 C 2.868619 2.854494 2.868619 1.393384 0.000000 6 C 2.202652 2.868619 3.287163 2.440033 1.393384 7 H 1.087017 2.150588 3.414640 4.183478 3.492209 8 H 2.125900 1.091143 2.125900 3.409248 3.224329 9 H 3.409248 3.224329 3.409248 2.125900 1.091143 10 H 2.465988 3.307125 3.524853 2.743136 2.141788 11 H 2.650157 3.492209 4.183478 3.414640 2.150588 12 H 1.086876 2.141788 2.743136 3.524853 3.307125 13 H 3.414640 2.150588 1.087017 2.650157 3.492209 14 H 2.743136 2.141788 1.086876 2.465988 3.307125 15 H 3.524853 3.307125 2.465988 1.086876 2.141788 16 H 4.183478 3.492209 2.650157 1.087017 2.150588 6 7 8 9 10 6 C 0.000000 7 H 2.650157 0.000000 8 H 3.409248 2.449287 0.000000 9 H 2.125900 3.814721 3.224986 0.000000 10 H 1.086876 3.039606 4.082416 3.080933 0.000000 11 H 1.087017 2.652132 3.814721 2.449287 1.827441 12 H 2.465988 1.827441 3.080933 4.082416 2.224498 13 H 4.183478 4.294270 2.449287 3.814721 4.516997 14 H 3.524853 3.808360 3.080933 4.082416 3.421568 15 H 2.743136 4.516997 4.082416 3.080933 2.599757 16 H 3.414640 5.047233 3.814721 2.449287 3.808360 11 12 13 14 15 11 H 0.000000 12 H 3.039606 0.000000 13 H 5.047233 3.808360 0.000000 14 H 4.516997 2.599757 1.827441 0.000000 15 H 3.808360 3.421568 3.039606 2.224498 0.000000 16 H 4.294270 4.516997 2.652132 3.039606 1.827441 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 1.220017 1.101326 0.177059 2 6 0 0.000000 1.427247 -0.411885 3 6 0 -1.220017 1.101326 0.177059 4 6 0 -1.220017 -1.101326 0.177059 5 6 0 0.000000 -1.427247 -0.411885 6 6 0 1.220017 -1.101326 0.177059 7 1 0 2.147135 1.326066 -0.344044 8 1 0 0.000000 1.612493 -1.487188 9 1 0 0.000000 -1.612493 -1.487188 10 1 0 1.299879 -1.112249 1.260942 11 1 0 2.147135 -1.326066 -0.344044 12 1 0 1.299879 1.112249 1.260942 13 1 0 -2.147135 1.326066 -0.344044 14 1 0 -1.299879 1.112249 1.260942 15 1 0 -1.299879 -1.112249 1.260942 16 1 0 -2.147135 -1.326066 -0.344044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426062 3.5755917 2.2840164 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2440698647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat G) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543077659 A.U. after 8 cycles NFock= 8 Conv=0.12D-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 -0.000090023 -0.000009779 -0.000012581 2 6 -0.000129023 0.000000000 0.000014357 3 6 -0.000090023 0.000009779 -0.000012581 4 6 0.000090023 0.000009779 -0.000012581 5 6 0.000129023 0.000000000 0.000014357 6 6 0.000090023 -0.000009779 -0.000012581 7 1 -0.000028126 -0.000020342 0.000013254 8 1 0.000007320 0.000000000 0.000010370 9 1 -0.000007320 0.000000000 0.000010370 10 1 0.000013408 -0.000002020 -0.000013036 11 1 0.000028126 -0.000020342 0.000013254 12 1 -0.000013408 -0.000002020 -0.000013036 13 1 -0.000028126 0.000020342 0.000013254 14 1 -0.000013408 0.000002020 -0.000013036 15 1 0.000013408 0.000002020 -0.000013036 16 1 0.000028126 0.000020342 0.000013254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129023 RMS 0.000039369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192409 RMS 0.000033872 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03722 0.00243 0.00759 0.00864 0.01296 Eigenvalues --- 0.01478 0.02529 0.02671 0.03202 0.03334 Eigenvalues --- 0.03975 0.04146 0.04422 0.05103 0.05429 Eigenvalues --- 0.05511 0.05567 0.05673 0.05891 0.06214 Eigenvalues --- 0.06895 0.07275 0.08067 0.10989 0.11035 Eigenvalues --- 0.12229 0.13648 0.18654 0.37727 0.37854 Eigenvalues --- 0.38211 0.38337 0.38584 0.38812 0.38831 Eigenvalues --- 0.38868 0.38882 0.38888 0.40900 0.46135 Eigenvalues --- 0.46387 0.54687 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56700 -0.56700 -0.12146 0.12146 0.12146 D34 D5 D33 D38 D18 1 -0.12146 0.11936 -0.11936 -0.11936 0.11936 RFO step: Lambda0=0.000000000D+00 Lambda=-2.24310773D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125525 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 5.32D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R2 4.16241 0.00019 0.00000 0.00707 0.00707 4.16948 R3 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R4 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R5 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R6 2.06196 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16241 0.00019 0.00000 0.00707 0.00707 4.16948 R8 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R9 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R10 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R11 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R12 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R13 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R14 2.06196 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R16 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 A1 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A2 2.08955 -0.00002 0.00000 0.00023 0.00023 2.08978 A3 2.07544 -0.00001 0.00000 0.00027 0.00026 2.07570 A4 1.77905 0.00002 0.00000 0.00010 0.00010 1.77915 A5 1.58085 -0.00001 0.00000 -0.00111 -0.00111 1.57974 A6 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A7 2.13326 -0.00005 0.00000 0.00040 0.00040 2.13366 A8 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A9 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A10 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A11 2.08955 -0.00002 0.00000 0.00023 0.00023 2.08978 A12 2.07544 -0.00001 0.00000 0.00027 0.00026 2.07570 A13 1.77905 0.00002 0.00000 0.00010 0.00010 1.77915 A14 1.58085 -0.00001 0.00000 -0.00111 -0.00111 1.57974 A15 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A16 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A17 1.58085 -0.00001 0.00000 -0.00111 -0.00111 1.57974 A18 1.77905 0.00002 0.00000 0.00010 0.00010 1.77915 A19 2.07544 -0.00001 0.00000 0.00027 0.00026 2.07570 A20 2.08955 -0.00002 0.00000 0.00023 0.00023 2.08978 A21 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A22 2.13326 -0.00005 0.00000 0.00040 0.00040 2.13366 A23 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A24 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A25 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A26 1.58085 -0.00001 0.00000 -0.00111 -0.00111 1.57974 A27 1.77905 0.00002 0.00000 0.00010 0.00010 1.77915 A28 2.07544 -0.00001 0.00000 0.00027 0.00026 2.07570 A29 2.08955 -0.00002 0.00000 0.00023 0.00023 2.08978 A30 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 D1 1.11959 -0.00003 0.00000 0.00098 0.00098 1.12057 D2 -1.64374 -0.00001 0.00000 -0.00079 -0.00080 -1.64454 D3 3.08257 0.00001 0.00000 0.00082 0.00082 3.08339 D4 0.31925 0.00003 0.00000 -0.00096 -0.00096 0.31829 D5 -0.59641 -0.00003 0.00000 0.00255 0.00255 -0.59386 D6 2.92345 -0.00001 0.00000 0.00077 0.00077 2.92422 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09408 0.00001 0.00000 0.00012 0.00012 -2.09396 D9 2.17979 0.00000 0.00000 0.00006 0.00006 2.17985 D10 -2.17979 0.00000 0.00000 -0.00006 -0.00006 -2.17985 D11 2.00931 0.00000 0.00000 0.00006 0.00006 2.00937 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09408 -0.00001 0.00000 -0.00012 -0.00012 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00931 0.00000 0.00000 -0.00006 -0.00006 -2.00937 D16 -1.11959 0.00003 0.00000 -0.00098 -0.00098 -1.12057 D17 -3.08257 -0.00001 0.00000 -0.00082 -0.00082 -3.08339 D18 0.59641 0.00003 0.00000 -0.00255 -0.00255 0.59386 D19 1.64374 0.00001 0.00000 0.00079 0.00080 1.64454 D20 -0.31925 -0.00003 0.00000 0.00096 0.00096 -0.31829 D21 -2.92345 0.00001 0.00000 -0.00077 -0.00077 -2.92422 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09408 -0.00001 0.00000 -0.00012 -0.00012 2.09396 D24 -2.17979 0.00000 0.00000 -0.00006 -0.00006 -2.17985 D25 2.17979 0.00000 0.00000 0.00006 0.00006 2.17985 D26 -2.00931 0.00000 0.00000 -0.00006 -0.00006 -2.00937 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09408 0.00001 0.00000 0.00012 0.00012 -2.09396 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00931 0.00000 0.00000 0.00006 0.00006 2.00937 D31 1.11959 -0.00003 0.00000 0.00098 0.00098 1.12057 D32 -1.64374 -0.00001 0.00000 -0.00079 -0.00080 -1.64454 D33 -0.59641 -0.00003 0.00000 0.00255 0.00255 -0.59386 D34 2.92345 -0.00001 0.00000 0.00077 0.00077 2.92422 D35 3.08257 0.00001 0.00000 0.00082 0.00082 3.08339 D36 0.31925 0.00003 0.00000 -0.00096 -0.00096 0.31829 D37 -1.11959 0.00003 0.00000 -0.00098 -0.00098 -1.12057 D38 0.59641 0.00003 0.00000 -0.00255 -0.00255 0.59386 D39 -3.08257 -0.00001 0.00000 -0.00082 -0.00082 -3.08339 D40 1.64374 0.00001 0.00000 0.00079 0.00080 1.64454 D41 -2.92345 0.00001 0.00000 -0.00077 -0.00077 -2.92422 D42 -0.31925 -0.00003 0.00000 0.00096 0.00096 -0.31829 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003731 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-1.121553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103198 1.220049 0.176695 2 6 0 -1.428320 0.000000 -0.412345 3 6 0 -1.103198 -1.220049 0.176695 4 6 0 1.103198 -1.220049 0.176695 5 6 0 1.428320 0.000000 -0.412345 6 6 0 1.103198 1.220049 0.176695 7 1 0 -1.328041 2.147177 -0.344274 8 1 0 -1.614064 0.000000 -1.487554 9 1 0 1.614064 0.000000 -1.487554 10 1 0 1.112918 1.299717 1.260574 11 1 0 1.328041 2.147177 -0.344274 12 1 0 -1.112918 1.299717 1.260574 13 1 0 -1.328041 -2.147177 -0.344274 14 1 0 -1.112918 -1.299717 1.260574 15 1 0 1.112918 -1.299717 1.260574 16 1 0 1.328041 -2.147177 -0.344274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440097 1.393266 0.000000 4 C 3.289720 2.871248 2.206396 0.000000 5 C 2.871248 2.856639 2.871248 1.393266 0.000000 6 C 2.206396 2.871248 3.289720 2.440097 1.393266 7 H 1.086982 2.150595 3.414699 4.185754 3.494642 8 H 2.125847 1.091135 2.125847 3.412001 3.226790 9 H 3.412001 3.226790 3.412001 2.125847 1.091135 10 H 2.468260 3.308445 3.526356 2.743011 2.141822 11 H 2.653657 3.494642 4.185754 3.414699 2.150595 12 H 1.086847 2.141822 2.743011 3.526356 3.308445 13 H 3.414699 2.150595 1.086982 2.653657 3.494642 14 H 2.743011 2.141822 1.086847 2.468260 3.308445 15 H 3.526356 3.308445 2.468260 1.086847 2.141822 16 H 4.185754 3.494642 2.653657 1.086982 2.150595 6 7 8 9 10 6 C 0.000000 7 H 2.653657 0.000000 8 H 3.412001 2.449340 0.000000 9 H 2.125847 3.817517 3.228128 0.000000 10 H 1.086847 3.041711 4.083858 3.081009 0.000000 11 H 1.086982 2.656081 3.817517 2.449340 1.827567 12 H 2.468260 1.827567 3.081009 4.083858 2.225835 13 H 4.185754 4.294354 2.449340 3.817517 4.518285 14 H 3.526356 3.808267 3.081009 4.083858 3.422193 15 H 2.743011 4.518285 4.083858 3.081009 2.599434 16 H 3.414699 5.049381 3.817517 2.449340 3.808267 11 12 13 14 15 11 H 0.000000 12 H 3.041711 0.000000 13 H 5.049381 3.808267 0.000000 14 H 4.518285 2.599434 1.827567 0.000000 15 H 3.808267 3.422193 3.041711 2.225835 0.000000 16 H 4.294354 4.518285 2.656081 3.041711 1.827567 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 1.220049 1.103198 0.177072 2 6 0 0.000000 1.428320 -0.411967 3 6 0 -1.220049 1.103198 0.177072 4 6 0 -1.220049 -1.103198 0.177072 5 6 0 0.000000 -1.428320 -0.411967 6 6 0 1.220049 -1.103198 0.177072 7 1 0 2.147177 1.328041 -0.343896 8 1 0 0.000000 1.614064 -1.487176 9 1 0 0.000000 -1.614064 -1.487176 10 1 0 1.299717 -1.112918 1.260952 11 1 0 2.147177 -1.328041 -0.343896 12 1 0 1.299717 1.112918 1.260952 13 1 0 -2.147177 1.328041 -0.343896 14 1 0 -1.299717 1.112918 1.260952 15 1 0 -1.299717 -1.112918 1.260952 16 1 0 -2.147177 -1.328041 -0.343896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424391 3.5677567 2.2808032 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1562364247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat G) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078825 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000004318 0.000001097 0.000002296 2 6 -0.000007396 0.000000000 -0.000007634 3 6 -0.000004318 -0.000001097 0.000002296 4 6 0.000004318 -0.000001097 0.000002296 5 6 0.000007396 0.000000000 -0.000007634 6 6 0.000004318 0.000001097 0.000002296 7 1 0.000000161 -0.000006151 0.000002925 8 1 0.000001397 0.000000000 0.000008737 9 1 -0.000001397 0.000000000 0.000008737 10 1 0.000001541 -0.000000517 -0.000005772 11 1 -0.000000161 -0.000006151 0.000002925 12 1 -0.000001541 -0.000000517 -0.000005772 13 1 0.000000161 0.000006151 0.000002925 14 1 -0.000001541 0.000000517 -0.000005772 15 1 0.000001541 0.000000517 -0.000005772 16 1 -0.000000161 0.000006151 0.000002925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008737 RMS 0.000004114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008847 RMS 0.000003040 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03722 0.00243 0.00759 0.00870 0.01296 Eigenvalues --- 0.01478 0.02529 0.02671 0.03202 0.03334 Eigenvalues --- 0.03975 0.04146 0.04422 0.05103 0.05429 Eigenvalues --- 0.05515 0.05567 0.05673 0.05892 0.06214 Eigenvalues --- 0.06923 0.07275 0.08085 0.10989 0.11034 Eigenvalues --- 0.12229 0.13648 0.18661 0.37727 0.37844 Eigenvalues --- 0.38211 0.38337 0.38584 0.38812 0.38813 Eigenvalues --- 0.38868 0.38882 0.38882 0.40900 0.46135 Eigenvalues --- 0.46387 0.54665 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56699 0.56699 0.12150 -0.12150 -0.12150 D6 D33 D5 D18 D38 1 0.12150 -0.11941 0.11941 0.11941 -0.11941 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.29D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06192 R7 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06192 R15 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 A1 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A7 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A10 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A17 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A22 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A26 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 D1 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D2 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64457 D3 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D4 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D5 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D6 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D16 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D17 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D18 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D19 1.64454 0.00000 0.00000 0.00003 0.00003 1.64457 D20 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 D21 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D24 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D25 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D26 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D31 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D32 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64457 D33 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D34 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D35 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D36 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D37 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D38 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D39 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D40 1.64454 0.00000 0.00000 0.00003 0.00003 1.64457 D41 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D42 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.759559D-09 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) 2.2064 -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) 2.2064 -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) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7357 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9289 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9379 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5124 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.25 -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) 103.4945 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9289 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9379 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5124 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4311 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5124 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9379 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9289 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7357 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4311 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.25 -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) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5124 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9379 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9289 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2041 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.225 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2364 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0255 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5454 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9751 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8964 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1285 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9751 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1285 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2041 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6655 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0255 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.225 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2364 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5454 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9751 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8964 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8964 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1285 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9751 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1285 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2041 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.225 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0255 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5454 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6655 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2364 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2041 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0255 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6655 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.225 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5454 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103198 1.220049 0.176695 2 6 0 -1.428320 0.000000 -0.412345 3 6 0 -1.103198 -1.220049 0.176695 4 6 0 1.103198 -1.220049 0.176695 5 6 0 1.428320 0.000000 -0.412345 6 6 0 1.103198 1.220049 0.176695 7 1 0 -1.328041 2.147177 -0.344274 8 1 0 -1.614064 0.000000 -1.487554 9 1 0 1.614064 0.000000 -1.487554 10 1 0 1.112918 1.299717 1.260574 11 1 0 1.328041 2.147177 -0.344274 12 1 0 -1.112918 1.299717 1.260574 13 1 0 -1.328041 -2.147177 -0.344274 14 1 0 -1.112918 -1.299717 1.260574 15 1 0 1.112918 -1.299717 1.260574 16 1 0 1.328041 -2.147177 -0.344274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440097 1.393266 0.000000 4 C 3.289720 2.871248 2.206396 0.000000 5 C 2.871248 2.856639 2.871248 1.393266 0.000000 6 C 2.206396 2.871248 3.289720 2.440097 1.393266 7 H 1.086982 2.150595 3.414699 4.185754 3.494642 8 H 2.125847 1.091135 2.125847 3.412001 3.226790 9 H 3.412001 3.226790 3.412001 2.125847 1.091135 10 H 2.468260 3.308445 3.526356 2.743011 2.141822 11 H 2.653657 3.494642 4.185754 3.414699 2.150595 12 H 1.086847 2.141822 2.743011 3.526356 3.308445 13 H 3.414699 2.150595 1.086982 2.653657 3.494642 14 H 2.743011 2.141822 1.086847 2.468260 3.308445 15 H 3.526356 3.308445 2.468260 1.086847 2.141822 16 H 4.185754 3.494642 2.653657 1.086982 2.150595 6 7 8 9 10 6 C 0.000000 7 H 2.653657 0.000000 8 H 3.412001 2.449340 0.000000 9 H 2.125847 3.817517 3.228128 0.000000 10 H 1.086847 3.041711 4.083858 3.081009 0.000000 11 H 1.086982 2.656081 3.817517 2.449340 1.827567 12 H 2.468260 1.827567 3.081009 4.083858 2.225835 13 H 4.185754 4.294354 2.449340 3.817517 4.518285 14 H 3.526356 3.808267 3.081009 4.083858 3.422193 15 H 2.743011 4.518285 4.083858 3.081009 2.599434 16 H 3.414699 5.049381 3.817517 2.449340 3.808267 11 12 13 14 15 11 H 0.000000 12 H 3.041711 0.000000 13 H 5.049381 3.808267 0.000000 14 H 4.518285 2.599434 1.827567 0.000000 15 H 3.808267 3.422193 3.041711 2.225835 0.000000 16 H 4.294354 4.518285 2.656081 3.041711 1.827567 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 1.220049 1.103198 0.177072 2 6 0 0.000000 1.428320 -0.411967 3 6 0 -1.220049 1.103198 0.177072 4 6 0 -1.220049 -1.103198 0.177072 5 6 0 0.000000 -1.428320 -0.411967 6 6 0 1.220049 -1.103198 0.177072 7 1 0 2.147177 1.328041 -0.343896 8 1 0 0.000000 1.614064 -1.487176 9 1 0 0.000000 -1.614064 -1.487176 10 1 0 1.299717 -1.112918 1.260952 11 1 0 2.147177 -1.328041 -0.343896 12 1 0 1.299717 1.112918 1.260952 13 1 0 -2.147177 1.328041 -0.343896 14 1 0 -1.299717 1.112918 1.260952 15 1 0 -1.299717 -1.112918 1.260952 16 1 0 -2.147177 -1.328041 -0.343896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424391 3.5677567 2.2808032 ********************************************************************** 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 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78198 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21895 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53264 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17969 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092709 0.566535 -0.042806 -0.021214 -0.023333 0.107698 2 C 0.566535 4.723836 0.566535 -0.023333 -0.041586 -0.023333 3 C -0.042806 0.566535 5.092709 0.107698 -0.023333 -0.021214 4 C -0.021214 -0.023333 0.107698 5.092709 0.566535 -0.042806 5 C -0.023333 -0.041586 -0.023333 0.566535 4.723836 0.566535 6 C 0.107698 -0.023333 -0.021214 -0.042806 0.566535 5.092709 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054233 0.377117 -0.054233 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054233 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567511 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617626 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003860 0.000862 15 H 0.000862 -0.003860 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567511 Mulliken charges: 1 1 C -0.338341 2 C -0.020158 3 C -0.338341 4 C -0.338341 5 C -0.020158 6 C -0.338341 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145583 11 H 0.144314 12 H 0.145583 13 H 0.144314 14 H 0.145583 15 H 0.145583 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048444 2 C 0.096889 3 C -0.048444 4 C -0.048444 5 C 0.096889 6 C -0.048444 Electronic spatial extent (au): = 605.4513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5682 YY= -42.4902 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3216 YY= -4.6005 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2119 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5227 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0628 YYYY= -436.0576 ZZZZ= -94.8461 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4646 XXZZ= -70.2700 YYZZ= -79.0098 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251562364247D+02 E-N=-9.924598607853D+02 KE= 2.321694307178D+02 Symmetry A1 KE= 7.471296845970D+01 Symmetry A2 KE= 3.981816469019D+01 Symmetry B1 KE= 4.133582652944D+01 Symmetry B2 KE= 7.630247103845D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C6H10|ZG1312|26-Nov -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|C,-1.1031979146,1 .2200487495,0.1766945983|C,-1.428319614,0.,-0.4123450767|C,-1.10319791 46,-1.2200487495,0.1766945983|C,1.1031979146,-1.2200487495,0.176694598 3|C,1.428319614,0.,-0.4123450767|C,1.1031979146,1.2200487495,0.1766945 983|H,-1.3280407356,2.1471770927,-0.3442738994|H,-1.6140638514,0.,-1.4 875538719|H,1.6140638514,0.,-1.4875538719|H,1.1129176896,1.2997172152, 1.2605739295|H,1.3280407356,2.1471770927,-0.3442738994|H,-1.1129176896 ,1.2997172152,1.2605739295|H,-1.3280407356,-2.1471770927,-0.3442738994 |H,-1.1129176896,-1.2997172152,1.2605739295|H,1.1129176896,-1.29971721 52,1.2605739295|H,1.3280407356,-2.1471770927,-0.3442738994||Version=EM 64W-G09RevD.01|State=1-A1|HF=-234.5430788|RMSD=3.724e-009|RMSF=4.114e- 006|Dipole=0.,0.,0.024069|Quadrupole=-3.4203313,1.7260386,1.6942927,0. ,0.,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:55:27 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat G) new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1031979146,1.2200487495,0.1766945983 C,0,-1.428319614,0.,-0.4123450767 C,0,-1.1031979146,-1.2200487495,0.1766945983 C,0,1.1031979146,-1.2200487495,0.1766945983 C,0,1.428319614,0.,-0.4123450767 C,0,1.1031979146,1.2200487495,0.1766945983 H,0,-1.3280407356,2.1471770927,-0.3442738994 H,0,-1.6140638514,0.,-1.4875538719 H,0,1.6140638514,0.,-1.4875538719 H,0,1.1129176896,1.2997172152,1.2605739295 H,0,1.3280407356,2.1471770927,-0.3442738994 H,0,-1.1129176896,1.2997172152,1.2605739295 H,0,-1.3280407356,-2.1471770927,-0.3442738994 H,0,-1.1129176896,-1.2997172152,1.2605739295 H,0,1.1129176896,-1.2997172152,1.2605739295 H,0,1.3280407356,-2.1471770927,-0.3442738994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2064 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7357 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9289 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9379 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5124 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4311 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.25 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1505 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1505 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4945 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7357 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9289 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9379 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5124 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4311 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4945 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5124 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9379 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9289 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7357 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4311 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.25 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1505 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1505 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4945 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5124 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9379 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9289 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7357 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2041 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.225 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6655 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2364 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0255 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5454 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9751 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8964 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8964 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1285 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9751 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1285 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2041 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6655 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0255 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.225 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2364 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5454 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9751 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8964 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8964 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1285 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9751 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1285 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2041 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.225 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0255 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5454 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6655 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2364 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.2041 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0255 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6655 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.225 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5454 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2364 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103198 1.220049 0.176695 2 6 0 -1.428320 0.000000 -0.412345 3 6 0 -1.103198 -1.220049 0.176695 4 6 0 1.103198 -1.220049 0.176695 5 6 0 1.428320 0.000000 -0.412345 6 6 0 1.103198 1.220049 0.176695 7 1 0 -1.328041 2.147177 -0.344274 8 1 0 -1.614064 0.000000 -1.487554 9 1 0 1.614064 0.000000 -1.487554 10 1 0 1.112918 1.299717 1.260574 11 1 0 1.328041 2.147177 -0.344274 12 1 0 -1.112918 1.299717 1.260574 13 1 0 -1.328041 -2.147177 -0.344274 14 1 0 -1.112918 -1.299717 1.260574 15 1 0 1.112918 -1.299717 1.260574 16 1 0 1.328041 -2.147177 -0.344274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440097 1.393266 0.000000 4 C 3.289720 2.871248 2.206396 0.000000 5 C 2.871248 2.856639 2.871248 1.393266 0.000000 6 C 2.206396 2.871248 3.289720 2.440097 1.393266 7 H 1.086982 2.150595 3.414699 4.185754 3.494642 8 H 2.125847 1.091135 2.125847 3.412001 3.226790 9 H 3.412001 3.226790 3.412001 2.125847 1.091135 10 H 2.468260 3.308445 3.526356 2.743011 2.141822 11 H 2.653657 3.494642 4.185754 3.414699 2.150595 12 H 1.086847 2.141822 2.743011 3.526356 3.308445 13 H 3.414699 2.150595 1.086982 2.653657 3.494642 14 H 2.743011 2.141822 1.086847 2.468260 3.308445 15 H 3.526356 3.308445 2.468260 1.086847 2.141822 16 H 4.185754 3.494642 2.653657 1.086982 2.150595 6 7 8 9 10 6 C 0.000000 7 H 2.653657 0.000000 8 H 3.412001 2.449340 0.000000 9 H 2.125847 3.817517 3.228128 0.000000 10 H 1.086847 3.041711 4.083858 3.081009 0.000000 11 H 1.086982 2.656081 3.817517 2.449340 1.827567 12 H 2.468260 1.827567 3.081009 4.083858 2.225835 13 H 4.185754 4.294354 2.449340 3.817517 4.518285 14 H 3.526356 3.808267 3.081009 4.083858 3.422193 15 H 2.743011 4.518285 4.083858 3.081009 2.599434 16 H 3.414699 5.049381 3.817517 2.449340 3.808267 11 12 13 14 15 11 H 0.000000 12 H 3.041711 0.000000 13 H 5.049381 3.808267 0.000000 14 H 4.518285 2.599434 1.827567 0.000000 15 H 3.808267 3.422193 3.041711 2.225835 0.000000 16 H 4.294354 4.518285 2.656081 3.041711 1.827567 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 1.220049 1.103198 0.177072 2 6 0 0.000000 1.428320 -0.411967 3 6 0 -1.220049 1.103198 0.177072 4 6 0 -1.220049 -1.103198 0.177072 5 6 0 0.000000 -1.428320 -0.411967 6 6 0 1.220049 -1.103198 0.177072 7 1 0 2.147177 1.328041 -0.343896 8 1 0 0.000000 1.614064 -1.487176 9 1 0 0.000000 -1.614064 -1.487176 10 1 0 1.299717 -1.112918 1.260952 11 1 0 2.147177 -1.328041 -0.343896 12 1 0 1.299717 1.112918 1.260952 13 1 0 -2.147177 1.328041 -0.343896 14 1 0 -1.299717 1.112918 1.260952 15 1 0 -1.299717 -1.112918 1.260952 16 1 0 -2.147177 -1.328041 -0.343896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424391 3.5677567 2.2808032 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1562364247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Boat G) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078825 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23327694. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.47D-02 2.28D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.10D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.50D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.24D-10 4.34D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.23D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 1.93D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78198 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21895 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53264 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17969 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092709 0.566535 -0.042806 -0.021214 -0.023333 0.107698 2 C 0.566535 4.723836 0.566535 -0.023333 -0.041586 -0.023333 3 C -0.042806 0.566535 5.092709 0.107698 -0.023333 -0.021214 4 C -0.021214 -0.023333 0.107698 5.092709 0.566535 -0.042806 5 C -0.023333 -0.041586 -0.023333 0.566535 4.723836 0.566535 6 C 0.107698 -0.023333 -0.021214 -0.042806 0.566535 5.092709 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054233 0.377117 -0.054233 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054233 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567511 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617626 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003860 0.000862 15 H 0.000862 -0.003860 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567511 Mulliken charges: 1 1 C -0.338341 2 C -0.020158 3 C -0.338341 4 C -0.338341 5 C -0.020158 6 C -0.338341 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145583 11 H 0.144314 12 H 0.145583 13 H 0.144314 14 H 0.145583 15 H 0.145583 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048444 2 C 0.096889 3 C -0.048444 4 C -0.048444 5 C 0.096889 6 C -0.048444 APT charges: 1 1 C 0.081408 2 C -0.122214 3 C 0.081408 4 C 0.081408 5 C -0.122214 6 C 0.081408 7 H -0.008534 8 H 0.004253 9 H 0.004253 10 H -0.013893 11 H -0.008534 12 H -0.013893 13 H -0.008534 14 H -0.013893 15 H -0.013893 16 H -0.008534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058981 2 C -0.117962 3 C 0.058981 4 C 0.058981 5 C -0.117962 6 C 0.058981 Electronic spatial extent (au): = 605.4513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5682 YY= -42.4902 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3216 YY= -4.6005 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2119 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5227 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0628 YYYY= -436.0576 ZZZZ= -94.8461 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4646 XXZZ= -70.2700 YYZZ= -79.0098 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251562364247D+02 E-N=-9.924598611402D+02 KE= 2.321694309085D+02 Symmetry A1 KE= 7.471296853997D+01 Symmetry A2 KE= 3.981816470288D+01 Symmetry B1 KE= 4.133582655752D+01 Symmetry B2 KE= 7.630247110812D+01 Exact polarizability: 80.952 0.000 72.787 0.000 0.000 55.245 Approx polarizability: 140.134 0.000 124.872 0.000 0.000 81.679 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -532.1826 -11.2396 -0.0008 0.0006 0.0007 2.2198 Low frequencies --- 7.6943 133.8959 260.0199 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2032498 4.5944428 0.5232321 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -532.1826 133.8959 260.0199 Red. masses -- 9.1924 2.2395 6.7953 Frc consts -- 1.5339 0.0237 0.2707 IR Inten -- 0.3284 0.0000 0.2925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.04 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.04 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.04 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.04 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 339.0066 382.9660 400.7521 Red. masses -- 4.4924 2.0921 2.0882 Frc consts -- 0.3042 0.1808 0.1976 IR Inten -- 0.0000 5.5569 0.1582 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.01 0.08 0.09 0.04 -0.04 -0.05 2 6 0.13 0.00 0.00 0.00 -0.15 0.00 0.00 0.17 0.11 3 6 0.16 -0.21 -0.05 -0.01 0.08 0.09 -0.04 -0.04 -0.05 4 6 -0.16 -0.21 0.05 0.01 0.08 -0.09 -0.04 0.04 -0.05 5 6 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.17 0.11 6 6 -0.16 0.21 -0.05 -0.01 0.08 -0.09 0.04 0.04 -0.05 7 1 0.15 0.24 0.04 0.00 0.02 0.05 -0.02 0.07 -0.10 8 1 0.17 0.00 0.00 0.00 -0.54 -0.06 0.00 0.52 0.17 9 1 -0.17 0.00 0.00 0.00 -0.54 0.06 0.00 -0.52 0.17 10 1 -0.16 0.21 -0.05 0.01 0.26 -0.09 0.16 0.18 -0.06 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.05 -0.02 -0.07 -0.10 12 1 0.16 0.21 0.05 -0.01 0.26 0.09 0.16 -0.18 -0.06 13 1 0.15 -0.24 -0.04 0.00 0.02 0.05 0.02 0.07 -0.10 14 1 0.16 -0.21 -0.05 0.01 0.26 0.09 -0.16 -0.18 -0.06 15 1 -0.16 -0.21 0.05 -0.01 0.26 -0.09 -0.16 0.18 -0.06 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.05 0.02 -0.07 -0.10 7 8 9 B2 A1 A1 Frequencies -- 403.3023 436.5632 746.9955 Red. masses -- 1.7300 1.8299 1.4155 Frc consts -- 0.1658 0.2055 0.4654 IR Inten -- 2.7568 0.0485 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.04 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.02 -0.12 0.00 -0.10 0.09 0.00 0.13 0.00 3 6 0.09 -0.01 0.04 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.09 -0.01 -0.04 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 0.02 0.12 0.00 0.10 0.09 0.00 -0.13 0.00 6 6 0.09 -0.01 -0.04 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 0.04 0.02 0.28 -0.03 -0.01 -0.26 -0.02 -0.38 -0.13 8 1 0.00 0.07 -0.11 0.00 -0.26 0.06 0.00 -0.23 -0.06 9 1 0.00 0.07 0.11 0.00 0.26 0.06 0.00 0.23 -0.06 10 1 0.37 -0.06 -0.06 0.34 -0.10 -0.04 0.08 -0.21 0.01 11 1 -0.04 0.02 -0.28 -0.03 0.01 -0.26 -0.02 0.38 -0.13 12 1 -0.37 -0.06 0.06 0.34 0.10 -0.04 0.08 0.21 0.01 13 1 -0.04 0.02 0.28 0.03 -0.01 -0.26 0.02 -0.38 -0.13 14 1 0.37 -0.06 0.06 -0.34 0.10 -0.04 -0.08 0.21 0.01 15 1 -0.37 -0.06 -0.06 -0.34 -0.10 -0.04 -0.08 -0.21 0.01 16 1 0.04 0.02 -0.28 0.03 0.01 -0.26 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 767.7896 783.9259 833.6494 Red. masses -- 1.4568 1.1048 1.0999 Frc consts -- 0.5060 0.4000 0.4504 IR Inten -- 39.9717 2.2741 22.7134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.00 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.30 0.20 0.06 -0.37 -0.01 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.28 -0.03 -0.06 0.32 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.30 0.20 0.06 0.37 -0.01 12 1 0.03 0.14 0.02 -0.19 -0.28 -0.03 -0.06 -0.32 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.30 -0.20 0.06 0.37 0.01 14 1 -0.03 0.14 0.02 -0.19 0.28 0.03 -0.06 0.32 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.28 0.03 -0.06 -0.32 0.02 16 1 0.01 -0.39 0.06 0.07 0.30 -0.20 0.06 -0.37 0.01 13 14 15 A2 A2 A1 Frequencies -- 864.2927 961.6124 981.5100 Red. masses -- 1.1931 1.0613 1.2479 Frc consts -- 0.5251 0.5782 0.7083 IR Inten -- 0.0000 0.0000 2.4842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.03 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.03 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.03 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.21 -0.16 -0.01 0.35 0.08 8 1 0.12 0.00 0.00 0.22 0.00 0.00 0.00 -0.29 -0.06 9 1 -0.12 0.00 0.00 -0.22 0.00 0.00 0.00 0.29 -0.06 10 1 -0.16 0.29 -0.05 -0.28 -0.22 -0.01 -0.03 -0.27 0.00 11 1 0.08 -0.30 0.17 0.17 0.21 0.16 -0.01 -0.35 0.08 12 1 0.16 0.29 0.05 0.28 -0.22 0.01 -0.03 0.27 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.21 0.16 0.01 0.35 0.08 14 1 0.16 -0.29 -0.05 0.28 0.22 -0.01 0.03 0.27 0.00 15 1 -0.16 -0.29 0.05 -0.28 0.22 0.01 0.03 -0.27 0.00 16 1 0.08 0.30 -0.17 0.17 -0.21 -0.16 0.01 -0.35 0.08 16 17 18 B1 B2 A2 Frequencies -- 991.1499 1013.1842 1020.9300 Red. masses -- 1.0817 1.3831 1.2404 Frc consts -- 0.6261 0.8366 0.7618 IR Inten -- 0.0904 0.2621 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.06 0.33 0.03 8 1 0.28 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.28 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.06 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.06 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.06 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.5919 1039.9136 1079.9778 Red. masses -- 1.4054 1.4103 1.3605 Frc consts -- 0.8914 0.8986 0.9349 IR Inten -- 0.1327 42.6199 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.00 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.00 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.00 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.00 -0.03 0.08 0.01 0.01 7 1 -0.24 0.12 -0.20 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.33 0.07 0.00 0.44 0.09 0.00 0.41 0.03 9 1 0.00 -0.33 0.07 0.00 0.44 -0.09 0.00 -0.41 0.03 10 1 0.08 -0.25 0.00 -0.07 0.20 -0.01 -0.03 -0.32 0.03 11 1 -0.24 -0.12 -0.20 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.25 0.00 0.07 0.20 0.01 -0.03 0.32 0.03 13 1 0.24 0.12 -0.20 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.25 0.00 -0.07 0.20 0.01 0.03 0.32 0.03 15 1 -0.08 -0.25 0.00 0.07 0.20 -0.01 0.03 -0.32 0.03 16 1 0.24 -0.12 -0.20 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1080.9744 1284.7935 1287.3449 Red. masses -- 1.3339 1.3791 2.1691 Frc consts -- 0.9183 1.3412 2.1180 IR Inten -- 7.0955 0.8797 0.2188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 0.04 -0.03 0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 0.05 -0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 -0.04 -0.03 0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 0.04 -0.03 -0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 0.05 0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 -0.04 -0.03 -0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 -0.02 0.12 0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 0.06 -0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 0.06 0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 -0.43 -0.05 -0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 0.02 0.12 -0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 0.43 -0.05 0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 0.02 0.12 0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 -0.43 -0.05 0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 0.43 -0.05 -0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 -0.02 0.12 -0.02 25 26 27 A1 A2 B1 Frequencies -- 1294.3153 1304.3689 1447.5816 Red. masses -- 2.0119 1.2588 1.3221 Frc consts -- 1.9859 1.2618 1.6324 IR Inten -- 0.5649 0.0000 4.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.02 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.02 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.02 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.02 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1459.3669 1543.2037 1557.0637 Red. masses -- 1.1887 1.3402 1.2930 Frc consts -- 1.4916 1.8804 1.8469 IR Inten -- 0.0000 0.3480 5.4735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.20 -0.03 0.31 -0.15 0.03 -0.33 0.15 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.20 -0.03 -0.31 0.15 0.03 0.33 0.15 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.20 0.03 -0.31 0.15 0.03 -0.33 -0.15 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.20 0.03 0.31 -0.15 0.03 0.33 -0.15 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1574.8601 1638.6029 3133.6533 Red. masses -- 1.8746 3.4677 1.0846 Frc consts -- 2.7393 5.4857 6.2748 IR Inten -- 0.1990 0.0000 8.7252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.02 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.02 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.02 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.02 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3136.9936 3147.4287 3151.5507 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2946 6.1764 6.2106 IR Inten -- 33.3174 0.0000 10.5798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3156.5727 3162.3119 3225.7656 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1948 6.2430 6.8455 IR Inten -- 31.5313 5.2779 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.02 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.02 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.02 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.02 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3226.9011 3236.8974 3240.7023 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8445 6.8824 6.8952 IR Inten -- 1.1625 14.5316 48.3832 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.10 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.25007 505.84761 791.27442 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21320 0.17123 0.10946 Rotational constants (GHZ): 4.44244 3.56776 2.28080 1 imaginary frequencies ignored. Zero-point vibrational energy 369468.3 (Joules/Mol) 88.30505 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.65 374.11 487.75 551.00 576.59 (Kelvin) 580.26 628.12 1074.76 1104.68 1127.89 1199.43 1243.52 1383.54 1412.17 1426.04 1457.74 1468.89 1492.86 1496.20 1553.85 1555.28 1848.53 1852.20 1862.23 1876.69 2082.74 2099.70 2220.32 2240.26 2265.87 2357.58 4508.62 4513.43 4528.44 4534.37 4541.60 4549.86 4641.15 4642.79 4657.17 4662.64 Zero-point correction= 0.140723 (Hartree/Particle) Thermal correction to Energy= 0.147067 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111953 Sum of electronic and zero-point Energies= -234.402356 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.530 75.889 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.211 Vibrational 90.508 18.568 11.549 Vibration 1 0.613 1.919 2.889 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.027 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.837 Q Log10(Q) Ln(Q) Total Bot 0.320001D-51 -51.494849 -118.571271 Total V=0 0.171051D+14 13.233126 30.470399 Vib (Bot) 0.151694D-63 -63.819033 -146.948753 Vib (Bot) 1 0.152106D+01 0.182146 0.419406 Vib (Bot) 2 0.746981D+00 -0.126691 -0.291716 Vib (Bot) 3 0.548076D+00 -0.261159 -0.601340 Vib (Bot) 4 0.471138D+00 -0.326852 -0.752604 Vib (Bot) 5 0.444510D+00 -0.352119 -0.810783 Vib (Bot) 6 0.440872D+00 -0.355688 -0.819002 Vib (Bot) 7 0.397063D+00 -0.401141 -0.923661 Vib (V=0) 0.810853D+01 0.908942 2.092917 Vib (V=0) 1 0.210113D+01 0.322453 0.742475 Vib (V=0) 2 0.139888D+01 0.145780 0.335670 Vib (V=0) 3 0.124188D+01 0.094080 0.216627 Vib (V=0) 4 0.118700D+01 0.074451 0.171430 Vib (V=0) 5 0.116902D+01 0.067822 0.156167 Vib (V=0) 6 0.116661D+01 0.066925 0.154101 Vib (V=0) 7 0.113848D+01 0.056326 0.129696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721750D+05 4.858387 11.186848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004315 0.000001089 0.000002310 2 6 -0.000007395 0.000000000 -0.000007631 3 6 -0.000004315 -0.000001089 0.000002310 4 6 0.000004315 -0.000001089 0.000002310 5 6 0.000007395 0.000000000 -0.000007631 6 6 0.000004315 0.000001089 0.000002310 7 1 0.000000159 -0.000006146 0.000002920 8 1 0.000001395 0.000000000 0.000008732 9 1 -0.000001395 0.000000000 0.000008732 10 1 0.000001540 -0.000000516 -0.000005781 11 1 -0.000000159 -0.000006146 0.000002920 12 1 -0.000001540 -0.000000516 -0.000005781 13 1 0.000000159 0.000006146 0.000002920 14 1 -0.000001540 0.000000516 -0.000005781 15 1 0.000001540 0.000000516 -0.000005781 16 1 -0.000000159 0.000006146 0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008732 RMS 0.000004114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008842 RMS 0.000003040 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03683 0.00226 0.00730 0.00806 0.01303 Eigenvalues --- 0.01450 0.02372 0.02475 0.02973 0.03104 Eigenvalues --- 0.03789 0.03891 0.04159 0.04859 0.05282 Eigenvalues --- 0.05338 0.05492 0.05497 0.05608 0.05877 Eigenvalues --- 0.06534 0.06993 0.07611 0.10542 0.10797 Eigenvalues --- 0.12087 0.13107 0.17797 0.34676 0.34922 Eigenvalues --- 0.35534 0.35672 0.35861 0.36062 0.36089 Eigenvalues --- 0.36130 0.36155 0.36373 0.37889 0.43300 Eigenvalues --- 0.43561 0.51518 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.57628 0.57628 0.11772 -0.11772 -0.11772 D6 D18 D38 D33 D5 1 0.11772 0.11544 -0.11544 -0.11544 0.11544 Angle between quadratic step and forces= 66.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 A1 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A7 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A10 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A17 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A22 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A26 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 D1 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D2 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64456 D3 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D4 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D5 -0.59386 0.00000 0.00000 0.00009 0.00009 -0.59376 D6 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D16 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D17 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D18 0.59386 0.00000 0.00000 -0.00009 -0.00009 0.59376 D19 1.64454 0.00000 0.00000 0.00003 0.00003 1.64456 D20 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 D21 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D24 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D25 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D26 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D31 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D32 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64456 D33 -0.59386 0.00000 0.00000 0.00009 0.00009 -0.59376 D34 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D35 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D36 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D37 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D38 0.59386 0.00000 0.00000 -0.00009 -0.00009 0.59376 D39 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D40 1.64454 0.00000 0.00000 0.00003 0.00003 1.64456 D41 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D42 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.819205D-09 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) 2.2064 -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) 2.2064 -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) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7357 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9289 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9379 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5124 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.25 -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) 103.4945 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9289 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9379 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5124 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4311 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5124 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9379 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9289 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7357 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4311 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.25 -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) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5124 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9379 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9289 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2041 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.225 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2364 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0255 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5454 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9751 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8964 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1285 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9751 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1285 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2041 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6655 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0255 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.225 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2364 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5454 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9751 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8964 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8964 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1285 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9751 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1285 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2041 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.225 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0255 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5454 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6655 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2364 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2041 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0255 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6655 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.225 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5454 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|ZG1312|26-No v-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.1031979146,1.2200487495,0.1766 945983|C,-1.428319614,0.,-0.4123450767|C,-1.1031979146,-1.2200487495,0 .1766945983|C,1.1031979146,-1.2200487495,0.1766945983|C,1.428319614,0. ,-0.4123450767|C,1.1031979146,1.2200487495,0.1766945983|H,-1.328040735 6,2.1471770927,-0.3442738994|H,-1.6140638514,0.,-1.4875538719|H,1.6140 638514,0.,-1.4875538719|H,1.1129176896,1.2997172152,1.2605739295|H,1.3 280407356,2.1471770927,-0.3442738994|H,-1.1129176896,1.2997172152,1.26 05739295|H,-1.3280407356,-2.1471770927,-0.3442738994|H,-1.1129176896,- 1.2997172152,1.2605739295|H,1.1129176896,-1.2997172152,1.2605739295|H, 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:56:38 2015.