Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513607/Gau-11859.inp" -scrdir="/scratch/webmo-13362/513607/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11860. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C5H8 1-pentyne Cs ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.44251 0.51194 0. C 2.47124 -0.63899 0. C 3.85871 -0.1735 0. C 4.99709 0.22999 0. H 6.00362 0.58137 0. H 2.30055 -1.27869 0.87774 H 2.30055 -1.27869 -0.87774 H 1.61859 1.14477 -0.87836 H 1.61858 1.14477 0.87836 H -0.71344 0.83134 0. H -0.20469 -0.61463 -0.88523 H -0.20469 -0.61463 0.88523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 estimate D2E/DX2 ! ! R2 R(1,11) 1.0955 estimate D2E/DX2 ! ! R3 R(1,12) 1.0969 estimate D2E/DX2 ! ! R4 R(1,13) 1.0969 estimate D2E/DX2 ! ! R5 R(2,3) 1.5437 estimate D2E/DX2 ! ! R6 R(2,9) 1.0968 estimate D2E/DX2 ! ! R7 R(2,10) 1.0968 estimate D2E/DX2 ! ! R8 R(3,4) 1.4635 estimate D2E/DX2 ! ! R9 R(3,7) 1.0995 estimate D2E/DX2 ! ! R10 R(3,8) 1.0995 estimate D2E/DX2 ! ! R11 R(4,5) 1.2078 estimate D2E/DX2 ! ! R12 R(5,6) 1.0661 estimate D2E/DX2 ! ! A1 A(2,1,11) 111.0963 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.3002 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.3002 estimate D2E/DX2 ! ! A4 A(11,1,12) 107.6784 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.6784 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.6059 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.2517 estimate D2E/DX2 ! ! A8 A(1,2,9) 110.1365 estimate D2E/DX2 ! ! A9 A(1,2,10) 110.1365 estimate D2E/DX2 ! ! A10 A(3,2,9) 108.8565 estimate D2E/DX2 ! ! A11 A(3,2,10) 108.8565 estimate D2E/DX2 ! ! A12 A(9,2,10) 106.419 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.2449 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.2899 estimate D2E/DX2 ! ! A15 A(2,3,8) 109.2899 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.4056 estimate D2E/DX2 ! ! A17 A(4,3,8) 109.4056 estimate D2E/DX2 ! ! A18 A(7,3,8) 105.945 estimate D2E/DX2 ! ! A19 L(3,4,5,9,-1) 179.1135 estimate D2E/DX2 ! ! A20 L(4,5,6,9,-1) 180.249 estimate D2E/DX2 ! ! A21 L(3,4,5,9,-2) 179.5003 estimate D2E/DX2 ! ! A22 L(4,5,6,9,-2) 180.1833 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,2,9) -58.536 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 58.536 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -60.0152 estimate D2E/DX2 ! ! D5 D(12,1,2,9) 61.4488 estimate D2E/DX2 ! ! D6 D(12,1,2,10) 178.5208 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 60.0152 estimate D2E/DX2 ! ! D8 D(13,1,2,9) -178.5208 estimate D2E/DX2 ! ! D9 D(13,1,2,10) -61.4488 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -57.7612 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 57.7612 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 57.8059 estimate D2E/DX2 ! ! D14 D(9,2,3,7) -179.9553 estimate D2E/DX2 ! ! D15 D(9,2,3,8) -64.4328 estimate D2E/DX2 ! ! D16 D(10,2,3,4) -57.8059 estimate D2E/DX2 ! ! D17 D(10,2,3,7) 64.4328 estimate D2E/DX2 ! ! D18 D(10,2,3,8) 179.9553 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 62 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.442513 0.511939 0.000001 3 6 0 2.471240 -0.638986 0.000000 4 6 0 3.858713 -0.173498 0.000001 5 6 0 4.997090 0.229989 0.000001 6 1 0 6.003616 0.581368 0.000001 7 1 0 2.300551 -1.278694 0.877744 8 1 0 2.300551 -1.278693 -0.877744 9 1 0 1.618585 1.144772 -0.878359 10 1 0 1.618585 1.144771 0.878361 11 1 0 -0.713443 0.831337 0.000000 12 1 0 -0.204692 -0.614629 -0.885227 13 1 0 -0.204692 -0.614630 0.885227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530662 0.000000 3 C 2.552514 1.543667 0.000000 4 C 3.862611 2.511543 1.463475 0.000000 5 C 5.002380 3.565742 2.671149 1.207768 0.000000 6 H 6.031699 4.561631 3.737237 2.273858 1.066097 7 H 2.774532 2.170951 1.099452 2.102323 3.212146 8 H 2.774532 2.170951 1.099452 2.102323 3.212146 9 H 2.168372 1.096811 2.163407 2.743634 3.608690 10 H 2.168372 1.096811 2.163407 2.743634 3.608690 11 H 1.095501 2.179486 3.507714 4.681272 5.742108 12 H 1.096948 2.183133 2.818658 4.182043 5.343739 13 H 1.096948 2.183133 2.818658 4.182043 5.343739 6 7 8 9 10 6 H 0.000000 7 H 4.235912 0.000000 8 H 4.235912 1.755488 0.000000 9 H 4.507487 3.069554 2.517590 0.000000 10 H 4.507487 2.517590 3.069554 1.756720 0.000000 11 H 6.721709 3.782436 3.782436 2.511595 2.511595 12 H 6.384131 3.134532 2.591772 2.533748 3.087081 13 H 6.384131 2.591772 3.134532 3.087081 2.533748 11 12 13 11 H 0.000000 12 H 1.770105 0.000000 13 H 1.770105 1.770454 0.000000 Stoichiometry C5H8 Framework group C1[X(C5H8)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350958 -0.013362 0.000000 2 6 0 -0.908445 -0.525301 -0.000000 3 6 0 0.120282 0.625625 0.000000 4 6 0 1.507755 0.160137 -0.000000 5 6 0 2.646132 -0.243350 -0.000001 6 1 0 3.652658 -0.594729 -0.000001 7 1 0 -0.050407 1.265333 -0.877743 8 1 0 -0.050407 1.265332 0.877745 9 1 0 -0.732373 -1.158134 0.878360 10 1 0 -0.732373 -1.158133 -0.878361 11 1 0 -3.064401 -0.844699 0.000000 12 1 0 -2.555650 0.601267 0.885228 13 1 0 -2.555650 0.601268 -0.885226 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5656223 2.2066689 2.0961908 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A symmetry. There are 91 symmetry adapted basis functions of A symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 153.3518208534 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 91 RedAO= T EigKep= 4.31D-04 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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. 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) = -195.281026165 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20666 -10.18947 -10.18009 -10.17916 -10.17104 Alpha occ. eigenvalues -- -0.80457 -0.73933 -0.68455 -0.59969 -0.52304 Alpha occ. eigenvalues -- -0.47068 -0.46228 -0.41789 -0.40072 -0.36445 Alpha occ. eigenvalues -- -0.35061 -0.33945 -0.25738 -0.25737 Alpha virt. eigenvalues -- 0.05894 0.06430 0.09730 0.13200 0.13905 Alpha virt. eigenvalues -- 0.14102 0.15172 0.17336 0.18769 0.20911 Alpha virt. eigenvalues -- 0.24493 0.25687 0.26245 0.43435 0.46669 Alpha virt. eigenvalues -- 0.51312 0.53506 0.54828 0.55024 0.58890 Alpha virt. eigenvalues -- 0.63153 0.67449 0.67932 0.69586 0.72192 Alpha virt. eigenvalues -- 0.77106 0.81946 0.83324 0.85068 0.86934 Alpha virt. eigenvalues -- 0.89111 0.89907 0.91102 0.95703 0.96955 Alpha virt. eigenvalues -- 0.99994 1.00616 1.18459 1.28054 1.37988 Alpha virt. eigenvalues -- 1.42080 1.44536 1.53974 1.55603 1.55887 Alpha virt. eigenvalues -- 1.59575 1.75878 1.76266 1.86174 1.90187 Alpha virt. eigenvalues -- 1.91585 1.93752 1.95742 2.00793 2.02735 Alpha virt. eigenvalues -- 2.05844 2.22966 2.23136 2.31715 2.34059 Alpha virt. eigenvalues -- 2.37205 2.51913 2.59101 2.66785 2.71789 Alpha virt. eigenvalues -- 2.84240 3.37116 4.11310 4.19520 4.27859 Alpha virt. eigenvalues -- 4.42169 4.70154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080411 0.352717 -0.044122 0.002947 -0.000103 0.000001 2 C 0.352717 4.986845 0.358297 -0.034301 0.000131 0.000001 3 C -0.044122 0.358297 5.265751 0.369757 -0.185859 0.002572 4 C 0.002947 -0.034301 0.369757 4.585006 0.768486 0.009705 5 C -0.000103 0.000131 -0.185859 0.768486 5.587501 0.345785 6 H 0.000001 0.000001 0.002572 0.009705 0.345785 0.457767 7 H -0.002882 -0.037970 0.355485 -0.027319 0.000982 -0.000019 8 H -0.002882 -0.037970 0.355485 -0.027319 0.000982 -0.000019 9 H -0.036149 0.378831 -0.038798 -0.000920 0.000647 -0.000008 10 H -0.036149 0.378831 -0.038798 -0.000920 0.000647 -0.000008 11 H 0.374123 -0.025877 0.003933 -0.000111 -0.000001 -0.000000 12 H 0.377305 -0.034645 -0.004396 0.000143 0.000006 0.000000 13 H 0.377305 -0.034645 -0.004396 0.000143 0.000006 0.000000 7 8 9 10 11 12 1 C -0.002882 -0.002882 -0.036149 -0.036149 0.374123 0.377305 2 C -0.037970 -0.037970 0.378831 0.378831 -0.025877 -0.034645 3 C 0.355485 0.355485 -0.038798 -0.038798 0.003933 -0.004396 4 C -0.027319 -0.027319 -0.000920 -0.000920 -0.000111 0.000143 5 C 0.000982 0.000982 0.000647 0.000647 -0.000001 0.000006 6 H -0.000019 -0.000019 -0.000008 -0.000008 -0.000000 0.000000 7 H 0.579496 -0.038495 0.005615 -0.005436 -0.000078 -0.000417 8 H -0.038495 0.579496 -0.005436 0.005615 -0.000078 0.004995 9 H 0.005615 -0.005436 0.586614 -0.037121 -0.002781 -0.004315 10 H -0.005436 0.005615 -0.037121 0.586614 -0.002781 0.005011 11 H -0.000078 -0.000078 -0.002781 -0.002781 0.565046 -0.030414 12 H -0.000417 0.004995 -0.004315 0.005011 -0.030414 0.575047 13 H 0.004995 -0.000417 0.005011 -0.004315 -0.030414 -0.032728 13 1 C 0.377305 2 C -0.034645 3 C -0.004396 4 C 0.000143 5 C 0.000006 6 H 0.000000 7 H 0.004995 8 H -0.000417 9 H 0.005011 10 H -0.004315 11 H -0.030414 12 H -0.032728 13 H 0.575047 Mulliken charges: 1 1 C -0.442520 2 C -0.250245 3 C -0.394912 4 C 0.354703 5 C -0.519209 6 H 0.184223 7 H 0.166044 8 H 0.166044 9 H 0.148811 10 H 0.148811 11 H 0.149435 12 H 0.144408 13 H 0.144408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004269 2 C 0.047376 3 C -0.062824 4 C 0.354703 5 C -0.334986 Electronic spatial extent (au): = 595.9368 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7412 Y= 0.0705 Z= 0.0000 Tot= 0.7445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2616 YY= -31.5657 ZZ= -31.9388 XY= -1.3430 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6604 YY= -0.6437 ZZ= -1.0167 XY= -1.3430 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.8866 YYY= 0.4533 ZZZ= 0.0000 XYY= -2.2285 XXY= -8.1535 XXZ= -0.0000 XZZ= -3.6481 YZZ= 0.8816 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.4861 YYYY= -90.9649 ZZZZ= -52.9601 XXXY= -25.9361 XXXZ= 0.0000 YYYX= 0.4812 YYYZ= -0.0000 ZZZX= 0.0001 ZZZY= -0.0000 XXYY= -128.1658 XXZZ= -128.6121 YYZZ= -22.1122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8667 N-N= 1.533518208534D+02 E-N=-7.578808032796D+02 KE= 1.933021757733D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003004 0.000017093 0.000000000 2 6 -0.000010839 0.000012462 -0.000000006 3 6 0.000003467 -0.000000187 -0.000000003 4 6 -0.000011431 -0.000001958 0.000000000 5 6 0.000016711 0.000004640 -0.000000000 6 1 0.000001897 0.000000085 -0.000000000 7 1 -0.000002452 -0.000005179 0.000009516 8 1 -0.000002452 -0.000005176 -0.000009513 9 1 0.000002140 -0.000003493 0.000023976 10 1 0.000002141 -0.000003490 -0.000023970 11 1 -0.000001567 -0.000001163 -0.000000000 12 1 -0.000000309 -0.000006816 -0.000020606 13 1 -0.000000309 -0.000006817 0.000020606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023976 RMS 0.000009338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020920 RMS 0.000007474 Search for a local minimum. Step number 1 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00360 0.00551 0.00551 0.03505 Eigenvalues --- 0.04632 0.04632 0.04785 0.05183 0.05467 Eigenvalues --- 0.05487 0.06041 0.08245 0.12144 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21891 Eigenvalues --- 0.22305 0.28197 0.29362 0.33743 0.33743 Eigenvalues --- 0.34022 0.34022 0.34037 0.34037 0.34185 Eigenvalues --- 0.36533 0.37728 1.01015 RFO step: Lambda=-1.13240886D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89253 -0.00000 0.00000 -0.00000 -0.00000 2.89253 R2 2.07020 -0.00000 0.00000 -0.00000 -0.00000 2.07020 R3 2.07293 0.00002 0.00000 0.00006 0.00006 2.07299 R4 2.07293 0.00002 0.00000 0.00006 0.00006 2.07299 R5 2.91711 0.00001 0.00000 0.00003 0.00003 2.91714 R6 2.07267 -0.00002 0.00000 -0.00006 -0.00006 2.07261 R7 2.07267 -0.00002 0.00000 -0.00006 -0.00006 2.07261 R8 2.76557 0.00001 0.00000 0.00002 0.00002 2.76559 R9 2.07766 0.00001 0.00000 0.00003 0.00003 2.07770 R10 2.07766 0.00001 0.00000 0.00003 0.00003 2.07770 R11 2.28235 0.00002 0.00000 0.00002 0.00002 2.28237 R12 2.01463 0.00000 0.00000 0.00001 0.00001 2.01464 A1 1.93900 0.00000 0.00000 0.00002 0.00002 1.93902 A2 1.94255 -0.00001 0.00000 -0.00004 -0.00004 1.94252 A3 1.94255 -0.00001 0.00000 -0.00004 -0.00004 1.94252 A4 1.87934 0.00000 0.00000 -0.00001 -0.00001 1.87934 A5 1.87934 0.00000 0.00000 -0.00001 -0.00001 1.87934 A6 1.87808 0.00001 0.00000 0.00006 0.00006 1.87814 A7 1.95916 -0.00001 0.00000 0.00000 0.00000 1.95917 A8 1.92225 0.00000 0.00000 0.00005 0.00005 1.92229 A9 1.92225 0.00000 0.00000 0.00005 0.00005 1.92229 A10 1.89990 0.00000 0.00000 0.00001 0.00001 1.89991 A11 1.89990 0.00000 0.00000 0.00001 0.00001 1.89991 A12 1.85736 -0.00001 0.00000 -0.00012 -0.00012 1.85724 A13 1.97650 -0.00000 0.00000 -0.00000 -0.00000 1.97649 A14 1.90747 -0.00000 0.00000 -0.00001 -0.00001 1.90746 A15 1.90747 -0.00000 0.00000 -0.00001 -0.00001 1.90746 A16 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A17 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A18 1.84909 0.00000 0.00000 0.00001 0.00001 1.84910 A19 3.12612 0.00000 0.00000 0.00004 0.00004 3.12616 A20 3.14594 0.00000 0.00000 0.00002 0.00002 3.14595 A21 3.13287 0.00000 0.00000 0.00002 0.00002 3.13289 A22 3.14479 0.00000 0.00000 0.00000 0.00000 3.14480 D1 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.02165 0.00000 0.00000 0.00005 0.00005 -1.02160 D3 1.02165 -0.00000 0.00000 -0.00005 -0.00005 1.02160 D4 -1.04746 -0.00000 0.00000 -0.00002 -0.00002 -1.04748 D5 1.07248 0.00000 0.00000 0.00003 0.00003 1.07251 D6 3.11578 -0.00000 0.00000 -0.00006 -0.00006 3.11572 D7 1.04746 0.00000 0.00000 0.00002 0.00002 1.04748 D8 -3.11578 0.00000 0.00000 0.00006 0.00006 -3.11572 D9 -1.07248 -0.00000 0.00000 -0.00003 -0.00003 -1.07251 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.00812 -0.00000 0.00000 -0.00000 -0.00000 -1.00813 D12 1.00812 0.00000 0.00000 0.00000 0.00000 1.00813 D13 1.00890 -0.00000 0.00000 -0.00007 -0.00007 1.00883 D14 -3.14081 -0.00000 0.00000 -0.00007 -0.00007 -3.14089 D15 -1.12457 -0.00000 0.00000 -0.00007 -0.00007 -1.12463 D16 -1.00890 0.00000 0.00000 0.00007 0.00007 -1.00883 D17 1.12457 0.00000 0.00000 0.00007 0.00007 1.12463 D18 3.14081 0.00000 0.00000 0.00007 0.00007 3.14089 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-5.662050D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5437 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4635 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,5) 1.2078 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0661 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.0963 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.3002 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.3002 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.6784 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6784 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.6059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2517 -DE/DX = 0.0 ! ! A8 A(1,2,9) 110.1365 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.1365 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.8565 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.8565 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.419 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2449 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.2899 -DE/DX = 0.0 ! ! A15 A(2,3,8) 109.2899 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.4056 -DE/DX = 0.0 ! ! A17 A(4,3,8) 109.4056 -DE/DX = 0.0 ! ! A18 A(7,3,8) 105.945 -DE/DX = 0.0 ! ! A19 L(3,4,5,9,-1) 179.1135 -DE/DX = 0.0 ! ! A20 L(4,5,6,9,-1) 180.249 -DE/DX = 0.0 ! ! A21 L(3,4,5,9,-2) 179.5003 -DE/DX = 0.0 ! ! A22 L(4,5,6,9,-2) 180.1833 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) -58.536 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 58.536 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -60.0152 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) 61.4488 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 178.5208 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 60.0152 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -178.5208 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -61.4488 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -57.7612 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 57.7612 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 57.8059 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) -179.9553 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) -64.4328 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -57.8059 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) 64.4328 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) 179.9553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 1.442513 0.511939 0.000001 3 6 0 2.471240 -0.638986 0.000000 4 6 0 3.858713 -0.173498 0.000001 5 6 0 4.997090 0.229989 0.000001 6 1 0 6.003616 0.581368 0.000001 7 1 0 2.300551 -1.278694 0.877744 8 1 0 2.300551 -1.278693 -0.877744 9 1 0 1.618585 1.144772 -0.878359 10 1 0 1.618585 1.144771 0.878361 11 1 0 -0.713443 0.831337 0.000000 12 1 0 -0.204692 -0.614629 -0.885227 13 1 0 -0.204692 -0.614630 0.885227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530662 0.000000 3 C 2.552514 1.543667 0.000000 4 C 3.862611 2.511543 1.463475 0.000000 5 C 5.002380 3.565742 2.671149 1.207768 0.000000 6 H 6.031699 4.561631 3.737237 2.273858 1.066097 7 H 2.774532 2.170951 1.099452 2.102323 3.212146 8 H 2.774532 2.170951 1.099452 2.102323 3.212146 9 H 2.168372 1.096811 2.163407 2.743634 3.608690 10 H 2.168372 1.096811 2.163407 2.743634 3.608690 11 H 1.095501 2.179486 3.507714 4.681272 5.742108 12 H 1.096948 2.183133 2.818658 4.182043 5.343739 13 H 1.096948 2.183133 2.818658 4.182043 5.343739 6 7 8 9 10 6 H 0.000000 7 H 4.235912 0.000000 8 H 4.235912 1.755488 0.000000 9 H 4.507487 3.069554 2.517590 0.000000 10 H 4.507487 2.517590 3.069554 1.756720 0.000000 11 H 6.721709 3.782436 3.782436 2.511595 2.511595 12 H 6.384131 3.134532 2.591772 2.533748 3.087081 13 H 6.384131 2.591772 3.134532 3.087081 2.533748 11 12 13 11 H 0.000000 12 H 1.770105 0.000000 13 H 1.770105 1.770454 0.000000 Stoichiometry C5H8 Framework group C1[X(C5H8)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350958 -0.013362 0.000000 2 6 0 -0.908445 -0.525301 -0.000000 3 6 0 0.120282 0.625625 0.000000 4 6 0 1.507755 0.160137 -0.000000 5 6 0 2.646132 -0.243350 -0.000001 6 1 0 3.652658 -0.594729 -0.000001 7 1 0 -0.050407 1.265333 -0.877743 8 1 0 -0.050407 1.265332 0.877745 9 1 0 -0.732373 -1.158134 0.878360 10 1 0 -0.732373 -1.158133 -0.878361 11 1 0 -3.064401 -0.844699 0.000000 12 1 0 -2.555650 0.601267 0.885228 13 1 0 -2.555650 0.601268 -0.885226 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5656223 2.2066689 2.0961908 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C5H8\BESSELMAN\05-Aug-2020\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H8 1-pentyne Cs\\0,1 \C,0.,0.,0.\C,1.442513,0.511939,0.00000052\C,2.47124,-0.638986,0.00000 007\C,3.858713,-0.173498,0.00000055\C,4.99709,0.229989,0.00000096\H,6. 003616,0.581368,0.00000132\H,2.300551,-1.278694,0.87774369\H,2.3005512 9,-1.27869306,-0.8777443\H,1.618585,1.144772,-0.87835931\H,1.61858471, 1.14477105,0.87836108\H,-0.713443,0.831337,0.00000033\H,-0.204692,-0.6 14629,-0.88522731\H,-0.2046923,-0.61462995,0.88522658\\Version=ES64L-G 16RevC.01\State=1-A\HF=-195.2810262\RMSD=4.017e-09\RMSF=9.338e-06\Dipo le=-0.2915915,-0.0277485,0.\Quadrupole=1.2344656,-0.4785407,-0.7559249 ,0.9985132,0.0000009,0.0000003\PG=C01 [X(C5H8)]\\@ The archive entry for this job was punched. MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 20:30:06 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513607/Gau-11860.chk" ----------------- C5H8 1-pentyne Cs ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,1.442513,0.511939,0.00000052 C,0,2.47124,-0.638986,0.00000007 C,0,3.858713,-0.173498,0.00000055 C,0,4.99709,0.229989,0.00000096 H,0,6.003616,0.581368,0.00000132 H,0,2.300551,-1.278694,0.87774369 H,0,2.30055129,-1.27869306,-0.8777443 H,0,1.618585,1.144772,-0.87835931 H,0,1.61858471,1.14477105,0.87836108 H,0,-0.713443,0.831337,0.00000033 H,0,-0.204692,-0.614629,-0.88522731 H,0,-0.2046923,-0.61462995,0.88522658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5437 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0968 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4635 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.0995 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.2078 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0661 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.0963 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.3002 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.3002 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.6784 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.6784 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.6059 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.2517 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 110.1365 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 110.1365 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 108.8565 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 108.8565 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.419 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.2449 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.2899 calculate D2E/DX2 analytically ! ! A15 A(2,3,8) 109.2899 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 109.4056 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 109.4056 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 105.945 calculate D2E/DX2 analytically ! ! A19 L(3,4,5,9,-1) 179.1135 calculate D2E/DX2 analytically ! ! A20 L(4,5,6,9,-1) 180.249 calculate D2E/DX2 analytically ! ! A21 L(3,4,5,9,-2) 179.5003 calculate D2E/DX2 analytically ! ! A22 L(4,5,6,9,-2) 180.1833 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,9) -58.536 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 58.536 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -60.0152 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,9) 61.4488 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 178.5208 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 60.0152 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,9) -178.5208 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) -61.4488 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -57.7612 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 57.7612 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 57.8059 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) -179.9553 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,8) -64.4328 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) -57.8059 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,7) 64.4328 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,8) 179.9553 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 1.442513 0.511939 0.000001 3 6 0 2.471240 -0.638986 0.000000 4 6 0 3.858713 -0.173498 0.000001 5 6 0 4.997090 0.229989 0.000001 6 1 0 6.003616 0.581368 0.000001 7 1 0 2.300551 -1.278694 0.877744 8 1 0 2.300551 -1.278693 -0.877744 9 1 0 1.618585 1.144772 -0.878359 10 1 0 1.618585 1.144771 0.878361 11 1 0 -0.713443 0.831337 0.000000 12 1 0 -0.204692 -0.614629 -0.885227 13 1 0 -0.204692 -0.614630 0.885227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530662 0.000000 3 C 2.552514 1.543667 0.000000 4 C 3.862611 2.511543 1.463475 0.000000 5 C 5.002380 3.565742 2.671149 1.207768 0.000000 6 H 6.031699 4.561631 3.737237 2.273858 1.066097 7 H 2.774532 2.170951 1.099452 2.102323 3.212146 8 H 2.774532 2.170951 1.099452 2.102323 3.212146 9 H 2.168372 1.096811 2.163407 2.743634 3.608690 10 H 2.168372 1.096811 2.163407 2.743634 3.608690 11 H 1.095501 2.179486 3.507714 4.681272 5.742108 12 H 1.096948 2.183133 2.818658 4.182043 5.343739 13 H 1.096948 2.183133 2.818658 4.182043 5.343739 6 7 8 9 10 6 H 0.000000 7 H 4.235912 0.000000 8 H 4.235912 1.755488 0.000000 9 H 4.507487 3.069554 2.517590 0.000000 10 H 4.507487 2.517590 3.069554 1.756720 0.000000 11 H 6.721709 3.782436 3.782436 2.511595 2.511595 12 H 6.384131 3.134532 2.591772 2.533748 3.087081 13 H 6.384131 2.591772 3.134532 3.087081 2.533748 11 12 13 11 H 0.000000 12 H 1.770105 0.000000 13 H 1.770105 1.770454 0.000000 Stoichiometry C5H8 Framework group C1[X(C5H8)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350958 -0.013362 0.000000 2 6 0 -0.908445 -0.525301 -0.000000 3 6 0 0.120282 0.625625 0.000000 4 6 0 1.507755 0.160137 -0.000000 5 6 0 2.646132 -0.243350 -0.000001 6 1 0 3.652658 -0.594729 -0.000001 7 1 0 -0.050407 1.265333 -0.877743 8 1 0 -0.050407 1.265332 0.877745 9 1 0 -0.732373 -1.158134 0.878360 10 1 0 -0.732373 -1.158133 -0.878361 11 1 0 -3.064401 -0.844699 0.000000 12 1 0 -2.555650 0.601267 0.885228 13 1 0 -2.555650 0.601268 -0.885226 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5656223 2.2066689 2.0961908 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A symmetry. There are 91 symmetry adapted basis functions of A symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 153.3518208534 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 91 RedAO= T EigKep= 4.31D-04 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Initial guess from the checkpoint file: "/scratch/webmo-13362/513607/Gau-11860.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -195.281026165 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 91 NOA= 19 NOB= 19 NVA= 72 NVB= 72 **** Warning!!: The largest alpha MO coefficient is 0.17136561D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19707757. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.26D-15 2.38D-09 XBig12= 5.80D+01 4.52D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.26D-15 2.38D-09 XBig12= 2.00D+01 1.28D+00. 39 vectors produced by pass 2 Test12= 3.26D-15 2.38D-09 XBig12= 2.83D-01 1.85D-01. 39 vectors produced by pass 3 Test12= 3.26D-15 2.38D-09 XBig12= 2.66D-04 3.55D-03. 38 vectors produced by pass 4 Test12= 3.26D-15 2.38D-09 XBig12= 2.21D-07 7.55D-05. 18 vectors produced by pass 5 Test12= 3.26D-15 2.38D-09 XBig12= 1.67D-10 1.81D-06. 3 vectors produced by pass 6 Test12= 3.26D-15 2.38D-09 XBig12= 1.09D-13 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 215 with 42 vectors. Isotropic polarizability for W= 0.000000 48.97 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20666 -10.18947 -10.18009 -10.17916 -10.17104 Alpha occ. eigenvalues -- -0.80457 -0.73933 -0.68455 -0.59969 -0.52304 Alpha occ. eigenvalues -- -0.47068 -0.46228 -0.41789 -0.40072 -0.36445 Alpha occ. eigenvalues -- -0.35061 -0.33945 -0.25738 -0.25737 Alpha virt. eigenvalues -- 0.05894 0.06430 0.09730 0.13200 0.13905 Alpha virt. eigenvalues -- 0.14102 0.15172 0.17336 0.18769 0.20911 Alpha virt. eigenvalues -- 0.24493 0.25687 0.26245 0.43435 0.46669 Alpha virt. eigenvalues -- 0.51312 0.53506 0.54828 0.55024 0.58890 Alpha virt. eigenvalues -- 0.63153 0.67449 0.67932 0.69586 0.72192 Alpha virt. eigenvalues -- 0.77106 0.81946 0.83324 0.85068 0.86934 Alpha virt. eigenvalues -- 0.89111 0.89907 0.91102 0.95703 0.96955 Alpha virt. eigenvalues -- 0.99994 1.00616 1.18459 1.28054 1.37988 Alpha virt. eigenvalues -- 1.42080 1.44536 1.53974 1.55603 1.55887 Alpha virt. eigenvalues -- 1.59575 1.75878 1.76266 1.86174 1.90187 Alpha virt. eigenvalues -- 1.91585 1.93752 1.95742 2.00793 2.02735 Alpha virt. eigenvalues -- 2.05844 2.22966 2.23136 2.31715 2.34059 Alpha virt. eigenvalues -- 2.37205 2.51913 2.59101 2.66785 2.71789 Alpha virt. eigenvalues -- 2.84240 3.37116 4.11310 4.19520 4.27859 Alpha virt. eigenvalues -- 4.42169 4.70154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080411 0.352717 -0.044122 0.002947 -0.000103 0.000001 2 C 0.352717 4.986845 0.358297 -0.034301 0.000131 0.000001 3 C -0.044122 0.358297 5.265751 0.369757 -0.185859 0.002572 4 C 0.002947 -0.034301 0.369757 4.585006 0.768486 0.009705 5 C -0.000103 0.000131 -0.185859 0.768486 5.587501 0.345785 6 H 0.000001 0.000001 0.002572 0.009705 0.345785 0.457767 7 H -0.002882 -0.037970 0.355485 -0.027319 0.000982 -0.000019 8 H -0.002882 -0.037970 0.355485 -0.027319 0.000982 -0.000019 9 H -0.036149 0.378831 -0.038798 -0.000920 0.000647 -0.000008 10 H -0.036149 0.378831 -0.038798 -0.000920 0.000647 -0.000008 11 H 0.374123 -0.025877 0.003933 -0.000111 -0.000001 -0.000000 12 H 0.377305 -0.034645 -0.004396 0.000143 0.000006 0.000000 13 H 0.377305 -0.034645 -0.004396 0.000143 0.000006 0.000000 7 8 9 10 11 12 1 C -0.002882 -0.002882 -0.036149 -0.036149 0.374123 0.377305 2 C -0.037970 -0.037970 0.378831 0.378831 -0.025877 -0.034645 3 C 0.355485 0.355485 -0.038798 -0.038798 0.003933 -0.004396 4 C -0.027319 -0.027319 -0.000920 -0.000920 -0.000111 0.000143 5 C 0.000982 0.000982 0.000647 0.000647 -0.000001 0.000006 6 H -0.000019 -0.000019 -0.000008 -0.000008 -0.000000 0.000000 7 H 0.579496 -0.038495 0.005615 -0.005436 -0.000078 -0.000417 8 H -0.038495 0.579496 -0.005436 0.005615 -0.000078 0.004995 9 H 0.005615 -0.005436 0.586614 -0.037121 -0.002781 -0.004315 10 H -0.005436 0.005615 -0.037121 0.586614 -0.002781 0.005011 11 H -0.000078 -0.000078 -0.002781 -0.002781 0.565046 -0.030414 12 H -0.000417 0.004995 -0.004315 0.005011 -0.030414 0.575047 13 H 0.004995 -0.000417 0.005011 -0.004315 -0.030414 -0.032728 13 1 C 0.377305 2 C -0.034645 3 C -0.004396 4 C 0.000143 5 C 0.000006 6 H 0.000000 7 H 0.004995 8 H -0.000417 9 H 0.005011 10 H -0.004315 11 H -0.030414 12 H -0.032728 13 H 0.575047 Mulliken charges: 1 1 C -0.442521 2 C -0.250245 3 C -0.394912 4 C 0.354704 5 C -0.519210 6 H 0.184223 7 H 0.166044 8 H 0.166044 9 H 0.148811 10 H 0.148811 11 H 0.149435 12 H 0.144408 13 H 0.144408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004269 2 C 0.047376 3 C -0.062824 4 C 0.354704 5 C -0.334986 APT charges: 1 1 C 0.082470 2 C 0.145859 3 C 0.159707 4 C 0.010779 5 C -0.350225 6 H 0.204658 7 H -0.037061 8 H -0.037061 9 H -0.042895 10 H -0.042895 11 H -0.035684 12 H -0.028826 13 H -0.028826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010866 2 C 0.060069 3 C 0.085585 4 C 0.010779 5 C -0.145567 Electronic spatial extent (au): = 595.9367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7412 Y= 0.0705 Z= 0.0000 Tot= 0.7445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2616 YY= -31.5657 ZZ= -31.9388 XY= -1.3430 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6604 YY= -0.6437 ZZ= -1.0167 XY= -1.3430 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.8866 YYY= 0.4533 ZZZ= 0.0000 XYY= -2.2285 XXY= -8.1535 XXZ= -0.0000 XZZ= -3.6481 YZZ= 0.8816 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.4860 YYYY= -90.9649 ZZZZ= -52.9601 XXXY= -25.9361 XXXZ= 0.0000 YYYX= 0.4812 YYYZ= -0.0000 ZZZX= 0.0001 ZZZY= -0.0000 XXYY= -128.1658 XXZZ= -128.6121 YYZZ= -22.1122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8667 N-N= 1.533518208534D+02 E-N=-7.578808050570D+02 KE= 1.933021763220D+02 Exact polarizability: 70.483 -6.517 39.938 -0.000 0.000 36.497 Approx polarizability: 95.737 -14.839 56.091 -0.000 0.000 51.106 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3244 -0.0007 0.0005 0.0008 5.6324 13.0330 Low frequencies --- 101.1704 160.7435 242.7072 Diagonal vibrational polarizability: 1.0327941 3.7881206 4.6764473 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.1699 160.7432 242.7066 Red. masses -- 2.3592 3.3014 1.0844 Frc consts -- 0.0142 0.0503 0.0376 IR Inten -- 0.0158 0.1363 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.19 -0.03 0.17 0.00 0.00 -0.00 0.02 2 6 -0.00 0.00 -0.17 -0.13 -0.11 -0.00 -0.00 0.00 -0.07 3 6 -0.00 0.00 -0.17 -0.01 -0.22 -0.00 0.00 -0.00 0.03 4 6 -0.00 0.00 -0.03 0.02 -0.14 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.17 0.16 0.24 0.00 0.00 -0.00 0.01 6 1 0.00 -0.00 0.32 0.24 0.49 0.00 0.00 -0.00 0.01 7 1 0.06 -0.04 -0.21 0.01 -0.21 0.00 0.01 0.10 0.11 8 1 -0.06 0.04 -0.21 0.01 -0.21 -0.00 -0.01 -0.10 0.11 9 1 0.16 -0.13 -0.29 -0.24 -0.13 0.00 0.02 -0.07 -0.13 10 1 -0.16 0.13 -0.29 -0.24 -0.13 -0.00 -0.02 0.07 -0.13 11 1 0.00 -0.00 0.12 -0.21 0.33 0.00 0.00 -0.00 0.59 12 1 0.16 -0.20 0.37 0.10 0.22 -0.00 0.22 0.42 -0.23 13 1 -0.16 0.20 0.37 0.10 0.22 0.00 -0.22 -0.42 -0.23 4 5 6 A A A Frequencies -- 346.5390 358.6070 508.6218 Red. masses -- 2.9104 3.2668 6.2343 Frc consts -- 0.2059 0.2475 0.9502 IR Inten -- 0.3222 2.3672 2.6219 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.11 0.00 0.00 0.00 0.02 -0.22 0.02 0.00 2 6 0.08 -0.19 -0.00 -0.00 0.00 -0.06 -0.16 -0.12 -0.00 3 6 -0.10 -0.06 -0.00 -0.00 0.00 -0.07 0.04 -0.11 -0.00 4 6 -0.07 0.17 0.00 0.00 -0.00 0.40 0.33 0.46 0.00 5 6 -0.15 -0.03 0.00 -0.00 0.00 -0.19 0.13 -0.18 -0.00 6 1 -0.17 -0.09 0.00 -0.00 0.00 -0.34 0.09 -0.32 -0.00 7 1 -0.25 -0.09 0.00 0.32 -0.30 -0.36 -0.13 -0.12 0.03 8 1 -0.25 -0.09 -0.00 -0.32 0.30 -0.36 -0.13 -0.12 -0.03 9 1 0.07 -0.17 0.01 0.02 -0.01 -0.07 -0.28 -0.15 0.00 10 1 0.07 -0.17 -0.01 -0.02 0.01 -0.07 -0.28 -0.15 -0.00 11 1 -0.07 0.35 0.00 0.00 -0.00 0.10 -0.24 0.03 0.00 12 1 0.43 0.19 -0.01 0.08 0.02 0.02 -0.22 0.02 0.00 13 1 0.43 0.19 0.01 -0.08 -0.02 0.02 -0.22 0.02 -0.00 7 8 9 A A A Frequencies -- 597.5696 611.3285 752.4073 Red. masses -- 1.1941 1.2043 1.1024 Frc consts -- 0.2512 0.2652 0.3677 IR Inten -- 49.2695 47.5683 2.0909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 2 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.07 3 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.05 4 6 0.00 -0.00 0.03 0.00 0.02 0.00 0.00 -0.00 0.03 5 6 -0.00 0.00 -0.13 -0.05 -0.12 -0.00 -0.00 0.00 -0.00 6 1 0.00 -0.00 0.99 0.32 0.94 0.00 -0.00 0.00 -0.05 7 1 -0.02 0.04 0.04 0.01 0.01 0.00 0.07 0.32 0.17 8 1 0.02 -0.04 0.04 0.01 0.01 -0.00 -0.07 -0.32 0.17 9 1 -0.00 0.00 0.01 0.01 0.02 -0.00 -0.09 0.45 0.28 10 1 0.00 -0.00 0.01 0.01 0.02 0.00 0.09 -0.45 0.28 11 1 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.09 12 1 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.21 -0.12 0.12 13 1 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.21 0.12 0.12 10 11 12 A A A Frequencies -- 885.1304 885.2396 976.2602 Red. masses -- 2.0391 1.2243 3.6292 Frc consts -- 0.9413 0.5653 2.0380 IR Inten -- 2.8599 0.6844 1.3698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 -0.00 0.00 0.00 -0.06 -0.17 0.03 0.00 2 6 -0.01 -0.14 -0.00 0.00 0.00 -0.03 0.12 -0.09 -0.00 3 6 -0.02 0.22 0.00 0.00 -0.00 0.11 0.33 -0.09 -0.00 4 6 0.03 -0.07 -0.00 -0.00 0.00 -0.05 -0.11 0.07 0.00 5 6 0.07 -0.02 0.00 -0.00 0.00 0.00 -0.21 0.07 0.00 6 1 0.10 0.04 0.00 -0.00 -0.00 0.06 -0.24 0.06 0.00 7 1 0.02 0.20 -0.02 -0.02 -0.36 -0.15 0.50 -0.04 0.00 8 1 0.02 0.20 0.02 0.02 0.36 -0.15 0.50 -0.04 -0.00 9 1 0.20 -0.07 0.01 -0.36 0.00 0.05 0.15 -0.10 -0.01 10 1 0.20 -0.07 -0.01 0.36 -0.00 0.05 0.15 -0.10 0.01 11 1 -0.63 0.39 0.00 0.00 -0.00 0.20 -0.31 0.14 0.00 12 1 0.27 0.12 -0.04 0.37 -0.16 0.14 -0.10 0.07 -0.01 13 1 0.27 0.12 0.04 -0.37 0.16 0.14 -0.10 0.07 0.01 13 14 15 A A A Frequencies -- 1053.3576 1121.1204 1141.0165 Red. masses -- 2.6139 2.0183 1.4779 Frc consts -- 1.7088 1.4946 1.1337 IR Inten -- 0.3518 2.4020 0.1642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.10 0.00 -0.01 -0.14 -0.00 0.00 -0.00 0.08 2 6 0.28 0.02 -0.00 -0.03 0.20 0.00 -0.00 0.00 -0.11 3 6 -0.14 -0.08 -0.00 -0.04 -0.16 -0.00 0.00 -0.00 0.13 4 6 0.02 -0.03 -0.00 0.01 0.04 0.00 -0.00 0.00 -0.08 5 6 0.05 -0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 6 1 0.06 -0.02 -0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.06 7 1 -0.33 -0.15 -0.01 0.11 -0.08 0.02 0.47 -0.19 -0.10 8 1 -0.33 -0.15 0.01 0.11 -0.08 -0.02 -0.47 0.19 -0.10 9 1 0.44 0.06 -0.00 0.22 0.25 -0.02 0.14 0.30 0.08 10 1 0.44 0.06 0.00 0.22 0.25 0.02 -0.14 -0.30 0.08 11 1 -0.10 0.04 0.00 -0.47 0.26 0.00 -0.00 0.00 -0.15 12 1 -0.29 0.08 -0.00 0.41 0.10 -0.07 -0.25 0.13 -0.08 13 1 -0.29 0.08 0.00 0.41 0.10 0.07 0.25 -0.13 -0.08 16 17 18 A A A Frequencies -- 1276.0093 1323.0077 1338.7303 Red. masses -- 1.2853 1.3445 1.0778 Frc consts -- 1.2330 1.3865 1.1381 IR Inten -- 0.1093 10.1978 0.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.01 0.06 0.00 -0.00 0.00 -0.05 2 6 0.00 -0.00 0.12 -0.07 -0.07 -0.00 -0.00 -0.00 -0.03 3 6 -0.00 -0.00 0.00 -0.12 -0.04 -0.00 -0.00 -0.00 0.05 4 6 -0.00 0.00 -0.04 0.01 0.03 0.00 0.00 0.00 0.02 5 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.01 7 1 0.48 0.12 -0.00 0.50 0.19 0.04 -0.36 -0.19 -0.01 8 1 -0.48 -0.12 -0.00 0.50 0.19 -0.04 0.36 0.19 -0.01 9 1 0.34 -0.14 -0.05 0.39 0.07 0.00 0.52 0.20 0.01 10 1 -0.34 0.14 -0.05 0.39 0.07 -0.00 -0.52 -0.20 0.01 11 1 0.00 -0.00 0.19 0.20 -0.10 -0.00 0.00 -0.00 0.04 12 1 0.24 -0.16 0.07 -0.07 -0.07 0.06 0.11 -0.06 0.02 13 1 -0.24 0.16 0.07 -0.07 -0.07 -0.06 -0.11 0.06 0.02 19 20 21 A A A Frequencies -- 1404.3264 1441.6523 1505.5805 Red. masses -- 1.4764 1.2454 1.0830 Frc consts -- 1.7155 1.5251 1.4464 IR Inten -- 1.6274 1.1817 1.0627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 -0.14 0.04 0.00 0.00 0.00 0.00 2 6 0.16 0.02 -0.00 0.03 0.00 -0.00 -0.01 0.02 0.00 3 6 -0.13 -0.02 0.00 -0.00 0.00 0.00 0.04 -0.07 -0.00 4 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 5 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.38 0.19 0.05 -0.01 0.03 0.01 -0.20 0.49 0.43 8 1 0.38 0.19 -0.05 -0.01 0.03 -0.01 -0.20 0.49 -0.43 9 1 -0.50 -0.16 0.00 -0.07 -0.04 -0.01 0.05 -0.14 -0.12 10 1 -0.50 -0.16 -0.00 -0.07 -0.04 0.01 0.05 -0.14 0.12 11 1 -0.14 0.08 0.00 0.40 -0.40 -0.00 -0.03 0.03 0.00 12 1 -0.03 0.08 -0.08 0.54 -0.03 0.18 -0.02 -0.03 0.02 13 1 -0.03 0.08 0.08 0.54 -0.03 -0.18 -0.02 -0.03 -0.02 22 23 24 A A A Frequencies -- 1522.6396 1529.0486 1538.5077 Red. masses -- 1.0543 1.0407 1.0799 Frc consts -- 1.4402 1.4336 1.5061 IR Inten -- 0.5783 6.6018 3.9745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.00 0.00 -0.05 -0.01 -0.04 -0.00 2 6 0.03 -0.04 -0.00 -0.00 0.00 -0.02 0.00 -0.07 -0.00 3 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.03 0.07 0.07 -0.02 -0.01 -0.00 -0.04 0.11 0.10 8 1 -0.03 0.07 -0.07 0.02 0.01 -0.00 -0.04 0.11 -0.10 9 1 -0.14 0.38 0.32 -0.03 0.02 0.00 -0.04 0.34 0.28 10 1 -0.14 0.38 -0.32 0.03 -0.02 0.00 -0.04 0.34 -0.28 11 1 -0.18 0.17 0.00 0.00 -0.00 0.71 0.20 -0.20 -0.00 12 1 0.02 -0.35 0.26 -0.42 -0.25 0.05 -0.02 0.39 -0.29 13 1 0.02 -0.35 -0.26 0.42 0.25 0.05 -0.02 0.39 0.29 25 26 27 A A A Frequencies -- 2240.0731 3023.5194 3043.2247 Red. masses -- 5.9825 1.0584 1.0369 Frc consts -- 17.6871 5.7005 5.6579 IR Inten -- 3.4612 15.2649 26.0565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.03 -0.00 2 6 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 3 6 -0.07 0.03 0.00 0.02 -0.06 -0.00 0.00 -0.00 -0.00 4 6 0.51 -0.18 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.37 0.13 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 -0.70 0.24 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.04 0.02 0.01 -0.11 0.39 -0.57 -0.00 0.02 -0.03 8 1 -0.04 0.02 -0.01 -0.11 0.39 0.57 -0.00 0.02 0.03 9 1 0.01 0.00 0.00 0.02 -0.06 0.08 0.02 -0.05 0.08 10 1 0.01 0.00 -0.00 0.02 -0.06 -0.08 0.02 -0.05 -0.08 11 1 0.01 -0.00 -0.00 0.02 0.03 0.00 -0.29 -0.36 -0.00 12 1 -0.00 0.00 0.00 0.01 -0.03 -0.04 -0.10 0.34 0.50 13 1 -0.00 0.00 -0.00 0.01 -0.03 0.04 -0.10 0.34 -0.50 28 29 30 A A A Frequencies -- 3051.4121 3054.9066 3086.4622 Red. masses -- 1.1019 1.0597 1.1040 Frc consts -- 6.0447 5.8268 6.1963 IR Inten -- 7.7853 31.4421 3.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.05 2 6 0.00 -0.00 0.03 -0.02 0.06 0.00 0.00 -0.00 -0.07 3 6 -0.00 0.00 -0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.02 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.11 -0.39 0.53 0.02 -0.06 0.09 0.03 -0.11 0.15 8 1 -0.11 0.39 0.53 0.02 -0.06 -0.09 -0.03 0.11 0.15 9 1 -0.04 0.12 -0.16 0.11 -0.38 0.56 0.09 -0.32 0.44 10 1 0.04 -0.12 -0.16 0.11 -0.38 -0.56 -0.09 0.32 0.44 11 1 -0.00 -0.00 0.00 0.10 0.13 0.00 -0.00 -0.00 0.01 12 1 -0.01 0.02 0.02 0.01 -0.03 -0.03 0.07 -0.23 -0.32 13 1 0.01 -0.02 0.02 0.01 -0.03 0.03 -0.07 0.23 -0.32 31 32 33 A A A Frequencies -- 3112.3684 3117.0715 3495.4419 Red. masses -- 1.1040 1.1013 1.1598 Frc consts -- 6.3011 6.3044 8.3487 IR Inten -- 67.2221 36.5982 55.2809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.04 -0.08 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.05 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 0.04 0.00 6 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.94 -0.33 -0.00 7 1 0.01 -0.06 0.08 0.00 0.01 -0.01 -0.00 0.00 -0.00 8 1 -0.01 0.06 0.08 0.00 0.01 0.01 -0.00 0.00 0.00 9 1 0.06 -0.23 0.31 -0.01 0.05 -0.07 0.00 0.00 -0.00 10 1 -0.06 0.23 0.31 -0.01 0.05 0.07 0.00 0.00 0.00 11 1 -0.00 -0.00 -0.02 0.56 0.66 0.00 0.00 0.00 0.00 12 1 -0.10 0.33 0.46 -0.07 0.17 0.28 -0.00 -0.00 -0.00 13 1 0.10 -0.33 0.46 -0.07 0.17 -0.28 -0.00 -0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 Molecular mass: 68.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 76.583643 817.857739 860.962283 X 0.999987 -0.005192 0.000000 Y 0.005192 0.999987 -0.000001 Z -0.000000 0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.13097 0.10590 0.10060 Rotational constants (GHZ): 23.56562 2.20667 2.09619 Zero-point vibrational energy 298144.1 (Joules/Mol) 71.25815 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.56 231.27 349.20 498.59 515.96 (Kelvin) 731.79 859.77 879.57 1082.55 1273.51 1273.66 1404.62 1515.55 1613.04 1641.67 1835.89 1903.51 1926.13 2020.51 2074.22 2166.19 2190.74 2199.96 2213.57 3222.97 4350.17 4378.52 4390.30 4395.33 4440.73 4478.00 4484.77 5029.16 Zero-point correction= 0.113557 (Hartree/Particle) Thermal correction to Energy= 0.119879 Thermal correction to Enthalpy= 0.120823 Thermal correction to Gibbs Free Energy= 0.084410 Sum of electronic and zero-point Energies= -195.167469 Sum of electronic and thermal Energies= -195.161147 Sum of electronic and thermal Enthalpies= -195.160203 Sum of electronic and thermal Free Energies= -195.196616 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.225 21.905 76.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.571 Rotational 0.889 2.981 25.492 Vibrational 73.448 15.943 12.575 Vibration 1 0.604 1.948 3.432 Vibration 2 0.622 1.890 2.541 Vibration 3 0.659 1.775 1.783 Vibration 4 0.725 1.582 1.182 Vibration 5 0.733 1.558 1.128 Vibration 6 0.864 1.231 0.637 Vibration 7 0.955 1.037 0.454 Vibration 8 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.149316D-38 -38.825894 -89.399924 Total V=0 0.255091D+14 13.406695 30.870055 Vib (Bot) 0.813851D-51 -51.089455 -117.637817 Vib (Bot) 1 0.202808D+01 0.307086 0.707091 Vib (Bot) 2 0.125740D+01 0.099475 0.229049 Vib (Bot) 3 0.806890D+00 -0.093186 -0.214568 Vib (Bot) 4 0.533597D+00 -0.272786 -0.628114 Vib (Bot) 5 0.511591D+00 -0.291077 -0.670229 Vib (Bot) 6 0.320653D+00 -0.493965 -1.137396 Vib (Bot) 7 0.250502D+00 -0.601188 -1.384287 Vib (Bot) 8 0.241404D+00 -0.617255 -1.421283 Vib (V=0) 0.139038D+02 1.143133 2.632162 Vib (V=0) 1 0.258881D+01 0.413100 0.951197 Vib (V=0) 2 0.185317D+01 0.267915 0.616896 Vib (V=0) 3 0.144925D+01 0.161143 0.371045 Vib (V=0) 4 0.123125D+01 0.090346 0.208030 Vib (V=0) 5 0.121535D+01 0.084701 0.195032 Vib (V=0) 6 0.109399D+01 0.039011 0.089827 Vib (V=0) 7 0.105924D+01 0.024995 0.057553 Vib (V=0) 8 0.105523D+01 0.023345 0.053755 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220707D+08 7.343817 16.909763 Rotational 0.831275D+05 4.919745 11.328130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002985 0.000017093 0.000000000 2 6 -0.000010847 0.000012481 -0.000000006 3 6 0.000003480 -0.000000215 -0.000000003 4 6 -0.000011412 -0.000001945 0.000000000 5 6 0.000016693 0.000004631 -0.000000000 6 1 0.000001901 0.000000086 -0.000000000 7 1 -0.000002455 -0.000005175 0.000009514 8 1 -0.000002455 -0.000005173 -0.000009510 9 1 0.000002141 -0.000003494 0.000023974 10 1 0.000002141 -0.000003490 -0.000023968 11 1 -0.000001561 -0.000001166 -0.000000000 12 1 -0.000000306 -0.000006817 -0.000020607 13 1 -0.000000306 -0.000006817 0.000020608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023974 RMS 0.000009337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020919 RMS 0.000007474 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00228 0.00299 0.01296 0.03467 0.03648 Eigenvalues --- 0.04056 0.04731 0.04758 0.05050 0.05227 Eigenvalues --- 0.06498 0.07174 0.09889 0.10539 0.12586 Eigenvalues --- 0.13222 0.13797 0.15662 0.16847 0.17156 Eigenvalues --- 0.22193 0.28357 0.30153 0.32461 0.32574 Eigenvalues --- 0.33133 0.33530 0.33744 0.34053 0.34644 Eigenvalues --- 0.35838 0.41773 1.11226 Angle between quadratic step and forces= 47.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89253 -0.00000 0.00000 -0.00001 -0.00001 2.89252 R2 2.07020 -0.00000 0.00000 -0.00000 -0.00000 2.07020 R3 2.07293 0.00002 0.00000 0.00006 0.00006 2.07299 R4 2.07293 0.00002 0.00000 0.00006 0.00006 2.07299 R5 2.91711 0.00001 0.00000 0.00004 0.00004 2.91714 R6 2.07267 -0.00002 0.00000 -0.00006 -0.00006 2.07262 R7 2.07267 -0.00002 0.00000 -0.00006 -0.00006 2.07262 R8 2.76557 0.00001 0.00000 0.00002 0.00002 2.76559 R9 2.07766 0.00001 0.00000 0.00003 0.00003 2.07769 R10 2.07766 0.00001 0.00000 0.00003 0.00003 2.07769 R11 2.28235 0.00002 0.00000 0.00002 0.00002 2.28237 R12 2.01463 0.00000 0.00000 0.00000 0.00000 2.01464 A1 1.93900 0.00000 0.00000 0.00004 0.00004 1.93903 A2 1.94255 -0.00001 0.00000 -0.00004 -0.00004 1.94251 A3 1.94255 -0.00001 0.00000 -0.00004 -0.00004 1.94251 A4 1.87934 0.00000 0.00000 -0.00001 -0.00001 1.87934 A5 1.87934 0.00000 0.00000 -0.00001 -0.00001 1.87934 A6 1.87808 0.00001 0.00000 0.00007 0.00007 1.87814 A7 1.95916 -0.00001 0.00000 -0.00001 -0.00001 1.95916 A8 1.92225 0.00000 0.00000 0.00006 0.00006 1.92231 A9 1.92225 0.00000 0.00000 0.00006 0.00006 1.92231 A10 1.89990 0.00000 0.00000 0.00000 0.00000 1.89991 A11 1.89990 0.00000 0.00000 0.00000 0.00000 1.89991 A12 1.85736 -0.00001 0.00000 -0.00013 -0.00013 1.85723 A13 1.97650 -0.00000 0.00000 -0.00001 -0.00001 1.97649 A14 1.90747 -0.00000 0.00000 -0.00001 -0.00001 1.90746 A15 1.90747 -0.00000 0.00000 -0.00001 -0.00001 1.90746 A16 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A17 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A18 1.84909 0.00000 0.00000 0.00002 0.00002 1.84911 A19 3.12612 0.00000 0.00000 0.00002 0.00002 3.12614 A20 3.14594 0.00000 0.00000 -0.00001 -0.00001 3.14593 A21 3.13287 0.00000 0.00000 0.00001 0.00001 3.13288 A22 3.14479 0.00000 0.00000 -0.00001 -0.00001 3.14478 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02165 0.00000 0.00000 0.00004 0.00004 -1.02160 D3 1.02165 -0.00000 0.00000 -0.00004 -0.00004 1.02160 D4 -1.04746 -0.00000 0.00000 -0.00001 -0.00001 -1.04748 D5 1.07248 0.00000 0.00000 0.00003 0.00003 1.07251 D6 3.11578 -0.00000 0.00000 -0.00005 -0.00005 3.11572 D7 1.04746 0.00000 0.00000 0.00001 0.00001 1.04748 D8 -3.11578 0.00000 0.00000 0.00005 0.00005 -3.11572 D9 -1.07248 -0.00000 0.00000 -0.00003 -0.00003 -1.07251 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00812 -0.00000 0.00000 -0.00001 -0.00001 -1.00813 D12 1.00812 0.00000 0.00000 0.00001 0.00001 1.00813 D13 1.00890 -0.00000 0.00000 -0.00008 -0.00008 1.00883 D14 -3.14081 -0.00000 0.00000 -0.00008 -0.00008 -3.14090 D15 -1.12457 -0.00000 0.00000 -0.00007 -0.00007 -1.12464 D16 -1.00890 0.00000 0.00000 0.00008 0.00008 -1.00883 D17 1.12457 0.00000 0.00000 0.00007 0.00007 1.12464 D18 3.14081 0.00000 0.00000 0.00008 0.00008 3.14090 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.738849D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5437 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4635 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,5) 1.2078 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0661 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.0963 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.3002 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.3002 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.6784 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6784 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.6059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2517 -DE/DX = 0.0 ! ! A8 A(1,2,9) 110.1365 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.1365 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.8565 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.8565 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.419 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2449 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.2899 -DE/DX = 0.0 ! ! A15 A(2,3,8) 109.2899 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.4056 -DE/DX = 0.0 ! ! A17 A(4,3,8) 109.4056 -DE/DX = 0.0 ! ! A18 A(7,3,8) 105.945 -DE/DX = 0.0 ! ! A19 L(3,4,5,9,-1) 179.1135 -DE/DX = 0.0 ! ! A20 L(4,5,6,9,-1) 180.249 -DE/DX = 0.0 ! ! A21 L(3,4,5,9,-2) 179.5003 -DE/DX = 0.0 ! ! A22 L(4,5,6,9,-2) 180.1833 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) -58.536 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 58.536 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -60.0152 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) 61.4488 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 178.5208 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 60.0152 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -178.5208 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -61.4488 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -57.7612 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 57.7612 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 57.8059 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) -179.9553 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) -64.4328 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -57.8059 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) 64.4328 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) 179.9553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.292909D+00 0.744500D+00 0.248338D+01 x -0.291592D+00 -0.741152D+00 -0.247222D+01 y -0.277487D-01 -0.705301D-01 -0.235263D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.489724D+02 0.725697D+01 0.807446D+01 aniso 0.343127D+02 0.508462D+01 0.565740D+01 xx 0.704826D+02 0.104444D+02 0.116210D+02 yx 0.651749D+01 0.965793D+00 0.107459D+01 yy 0.399380D+02 0.591821D+01 0.658489D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.364967D+02 0.540825D+01 0.601749D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.00000000 6 -0.06677162 0.70166063 -2.80534348 6 0.15578950 -1.63709068 -4.53457059 6 0.09636275 -1.01261282 -7.22805553 6 0.04376106 -0.45985500 -9.44183470 1 -0.00179026 0.01881491 -11.39824366 1 1.91813726 -2.64755819 -4.09894369 1 -1.38433457 -2.96182921 -4.09894374 1 -1.82896208 1.69818321 -3.24986624 1 1.47582818 2.01267484 -3.24986618 1 -0.16025804 1.68404836 1.19331989 1 -1.55924721 -1.27305281 0.49510521 1 1.77137888 -0.95610256 0.49510528 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.292909D+00 0.744500D+00 0.248338D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.292909D+00 0.744500D+00 0.248338D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.489724D+02 0.725697D+01 0.807446D+01 aniso 0.343127D+02 0.508462D+01 0.565740D+01 xx 0.365190D+02 0.541155D+01 0.602116D+01 yx -0.234470D+00 -0.347448D-01 -0.386589D-01 yy 0.389605D+02 0.577336D+01 0.642373D+01 zx 0.333454D+00 0.494127D-01 0.549791D-01 zy -0.350406D+01 -0.519248D+00 -0.577741D+00 zz 0.714378D+02 0.105860D+02 0.117785D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C5H8\BESSELMAN\05-Aug-2020\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C5H8 1-pentyne Cs\\0,1\C,0.,0.,0.\C,1.442513,0.511939,0.00000052\C,2 .47124,-0.638986,0.00000007\C,3.858713,-0.173498,0.00000055\C,4.99709, 0.229989,0.00000096\H,6.003616,0.581368,0.00000132\H,2.300551,-1.27869 4,0.87774369\H,2.30055129,-1.27869306,-0.8777443\H,1.618585,1.144772,- 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KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 5 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 20:30:33 2020.