Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/480339/Gau-13577.inp" -scrdir="/scratch/webmo-13362/480339/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13578. 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). 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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 21-Apr-2020 ****************************************** -------------------------------------------- #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; ---- C4H8 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 6 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.309 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 109.47122 A10 109.47122 D1 120. D2 -120. D3 180. D4 -180. D5 0. D6 180. D7 0. D8 60. D9 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.309 estimate D2E/DX2 ! ! R9 R(6,10) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.09 estimate D2E/DX2 ! ! R11 R(7,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,10) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,10) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,9) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(11,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(11,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 0.0 estimate D2E/DX2 ! ! D12 D(11,1,6,7) -60.0 estimate D2E/DX2 ! ! D13 D(11,1,6,10) 120.0 estimate D2E/DX2 ! ! D14 D(12,1,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(12,1,6,10) -120.0 estimate D2E/DX2 ! ! D16 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D17 D(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D18 D(10,6,7,8) 180.0 estimate D2E/DX2 ! ! D19 D(10,6,7,9) 0.0 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= 58 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 6 0 -1.691119 -0.000000 -1.800294 8 1 0 -0.862632 -0.000000 -2.508609 9 1 0 -2.718781 -0.000000 -2.163627 10 1 0 -2.280413 0.000000 0.194981 11 1 0 0.513831 -0.889981 -0.363333 12 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.470008 3.743988 4.594412 3.986844 3.986844 8 H 2.652782 4.139489 4.799838 4.514306 4.514306 9 H 3.474630 4.594412 5.529557 4.711055 4.711055 10 H 2.288733 2.647519 3.723147 2.613684 2.613684 11 H 1.090000 2.163046 2.488748 3.059760 2.488748 12 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 C 1.309000 0.000000 8 H 2.080479 1.090000 0.000000 9 H 2.080479 1.090000 1.887935 0.000000 10 H 1.090000 2.080479 3.052786 2.399000 0.000000 11 H 2.163046 2.778259 2.699800 3.805641 2.985227 12 H 2.163046 2.778259 2.699800 3.805641 2.985227 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C4H8 Framework group CS[SG(C4H4),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624399 0.418334 0.000000 2 6 0 -0.000000 1.826072 0.000000 3 1 0 0.792086 2.574870 0.000000 4 1 0 -0.617016 1.949865 -0.889981 5 1 0 -0.617016 1.949865 0.889981 6 6 0 -0.494695 -0.639601 -0.000000 7 6 0 -0.191541 -1.913014 -0.000000 8 1 0 0.852980 -2.224581 -0.000000 9 1 0 -0.983628 -2.661812 -0.000000 10 1 0 -1.539217 -0.328034 -0.000000 11 1 0 1.241415 0.294540 0.889981 12 1 0 1.241415 0.294540 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 27.7351953 4.1270448 3.7633159 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.0821514448 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 76 RedAO= T EigKep= 3.73D-03 NBF= 56 20 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 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 (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=6549717. 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) = -157.213768579 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0098 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18216 -10.17926 -10.17165 -10.16772 -0.79235 Alpha occ. eigenvalues -- -0.72481 -0.61376 -0.54917 -0.44988 -0.44753 Alpha occ. eigenvalues -- -0.43190 -0.37471 -0.35630 -0.34644 -0.32394 Alpha occ. eigenvalues -- -0.25122 Alpha virt. eigenvalues -- 0.02683 0.10947 0.12490 0.13364 0.16353 Alpha virt. eigenvalues -- 0.17251 0.17996 0.19808 0.21079 0.24515 Alpha virt. eigenvalues -- 0.28908 0.34884 0.48843 0.52807 0.54792 Alpha virt. eigenvalues -- 0.56958 0.58924 0.62881 0.66761 0.67292 Alpha virt. eigenvalues -- 0.71312 0.75517 0.78462 0.85064 0.85897 Alpha virt. eigenvalues -- 0.88281 0.90992 0.92062 0.93182 0.94123 Alpha virt. eigenvalues -- 0.96237 0.99004 1.15146 1.20720 1.28182 Alpha virt. eigenvalues -- 1.40935 1.48606 1.53683 1.66289 1.69174 Alpha virt. eigenvalues -- 1.83205 1.92375 1.94569 1.97970 2.00889 Alpha virt. eigenvalues -- 2.12328 2.19475 2.23406 2.26151 2.31696 Alpha virt. eigenvalues -- 2.31737 2.48578 2.53374 2.58304 2.83145 Alpha virt. eigenvalues -- 2.87526 4.12419 4.17642 4.25876 4.49187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998233 0.364367 -0.030737 -0.037185 -0.037185 0.385581 2 C 0.364367 5.065381 0.371456 0.381242 0.381242 -0.038687 3 H -0.030737 0.371456 0.577974 -0.029583 -0.029583 0.004194 4 H -0.037185 0.381242 -0.029583 0.570715 -0.031715 -0.003559 5 H -0.037185 0.381242 -0.029583 -0.031715 0.570715 -0.003559 6 C 0.385581 -0.038687 0.004194 -0.003559 -0.003559 4.784170 7 C -0.042292 0.003493 -0.000198 0.000323 0.000323 0.684164 8 H -0.013550 0.000324 -0.000001 0.000009 0.000009 -0.039229 9 H 0.005602 -0.000223 0.000004 -0.000003 -0.000003 -0.025060 10 H -0.057573 -0.002420 0.000136 0.002075 0.002075 0.374544 11 H 0.377502 -0.037254 -0.002560 0.005218 -0.004772 -0.035347 12 H 0.377502 -0.037254 -0.002560 -0.004772 0.005218 -0.035347 7 8 9 10 11 12 1 C -0.042292 -0.013550 0.005602 -0.057573 0.377502 0.377502 2 C 0.003493 0.000324 -0.000223 -0.002420 -0.037254 -0.037254 3 H -0.000198 -0.000001 0.000004 0.000136 -0.002560 -0.002560 4 H 0.000323 0.000009 -0.000003 0.002075 0.005218 -0.004772 5 H 0.000323 0.000009 -0.000003 0.002075 -0.004772 0.005218 6 C 0.684164 -0.039229 -0.025060 0.374544 -0.035347 -0.035347 7 C 5.018577 0.370512 0.361739 -0.048640 -0.007163 -0.007163 8 H 0.370512 0.580420 -0.040822 0.006484 0.002498 0.002498 9 H 0.361739 -0.040822 0.576349 -0.008840 -0.000086 -0.000086 10 H -0.048640 0.006484 -0.008840 0.599890 0.003462 0.003462 11 H -0.007163 0.002498 -0.000086 0.003462 0.580515 -0.033967 12 H -0.007163 0.002498 -0.000086 0.003462 -0.033967 0.580515 Mulliken charges: 1 1 C -0.290263 2 C -0.451666 3 H 0.141461 4 H 0.147235 5 H 0.147235 6 C -0.051865 7 C -0.333675 8 H 0.130849 9 H 0.131430 10 H 0.125347 11 H 0.151956 12 H 0.151956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013648 2 C -0.015734 6 C 0.073482 7 C -0.071396 Electronic spatial extent (au): = 372.3572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1081 Y= 0.2494 Z= -0.0000 Tot= 0.2718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1379 YY= -26.7399 ZZ= -27.4750 XY= 0.0814 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3130 YY= -0.2890 ZZ= -1.0241 XY= 0.0814 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7989 YYY= -3.2101 ZZZ= 0.0000 XYY= 0.3330 XXY= -1.1241 XXZ= -0.0000 XZZ= 0.8264 YZZ= 2.7068 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.2781 YYYY= -384.0190 ZZZZ= -41.7685 XXXY= -16.6809 XXXZ= -0.0000 YYYX= -12.4284 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -73.4288 XXZZ= -20.6806 YYZZ= -74.7612 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -7.5730 N-N= 1.170821514448D+02 E-N=-5.971973449751D+02 KE= 1.556937760181D+02 Symmetry A' KE= 1.496194458299D+02 Symmetry A" KE= 6.074330188229D+00 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 -0.025901716 0.000000000 0.017823929 2 6 0.007509201 -0.000000000 -0.012827381 3 1 0.001698439 0.000000000 0.006119459 4 1 -0.001085015 0.001759076 0.004537204 5 1 -0.001085015 -0.001759076 0.004537204 6 6 0.023834789 0.000000000 0.016927353 7 6 -0.014326803 -0.000000000 -0.024070685 8 1 -0.004822167 -0.000000000 -0.003457591 9 1 0.003800501 -0.000000000 -0.005732204 10 1 0.003128189 0.000000000 0.002960810 11 1 0.003624798 -0.001325095 -0.003409049 12 1 0.003624798 0.001325095 -0.003409049 ------------------------------------------------------------------- Cartesian Forces: Max 0.025901716 RMS 0.009269053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035505414 RMS 0.006888969 Search for a local minimum. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01459 0.03293 0.03293 Eigenvalues --- 0.04356 0.05410 0.05720 0.05720 0.08669 Eigenvalues --- 0.12376 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.22000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-7.12214941D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05199560 RMS(Int)= 0.00071950 Iteration 2 RMS(Cart)= 0.00112902 RMS(Int)= 0.00022913 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022913 ClnCor: largest displacement from symmetrization is 4.39D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00237 0.00000 0.00810 0.00810 2.91828 R2 2.91018 -0.00649 0.00000 -0.02221 -0.02221 2.88796 R3 2.05980 0.00393 0.00000 0.01105 0.01105 2.07086 R4 2.05980 0.00393 0.00000 0.01105 0.01105 2.07086 R5 2.05980 0.00364 0.00000 0.01025 0.01025 2.07005 R6 2.05980 0.00346 0.00000 0.00974 0.00974 2.06954 R7 2.05980 0.00346 0.00000 0.00974 0.00974 2.06954 R8 2.47365 0.03551 0.00000 0.05423 0.05423 2.52789 R9 2.05980 -0.00045 0.00000 -0.00128 -0.00128 2.05852 R10 2.05980 -0.00142 0.00000 -0.00399 -0.00399 2.05581 R11 2.05980 -0.00167 0.00000 -0.00471 -0.00471 2.05509 A1 1.91063 0.01200 0.00000 0.06405 0.06350 1.97413 A2 1.91063 -0.00212 0.00000 -0.00107 -0.00136 1.90928 A3 1.91063 -0.00212 0.00000 -0.00107 -0.00136 1.90928 A4 1.91063 -0.00362 0.00000 -0.01132 -0.01201 1.89863 A5 1.91063 -0.00362 0.00000 -0.01132 -0.01201 1.89863 A6 1.91063 -0.00051 0.00000 -0.03926 -0.03956 1.87107 A7 1.91063 0.00620 0.00000 0.03871 0.03824 1.94887 A8 1.91063 0.00328 0.00000 0.01880 0.01851 1.92915 A9 1.91063 0.00328 0.00000 0.01880 0.01851 1.92915 A10 1.91063 -0.00452 0.00000 -0.02543 -0.02587 1.88476 A11 1.91063 -0.00452 0.00000 -0.02543 -0.02587 1.88476 A12 1.91063 -0.00371 0.00000 -0.02544 -0.02554 1.88510 A13 2.09440 0.01655 0.00000 0.07287 0.07287 2.16727 A14 2.09440 -0.01269 0.00000 -0.06283 -0.06283 2.03156 A15 2.09440 -0.00386 0.00000 -0.01004 -0.01004 2.08435 A16 2.09440 0.00333 0.00000 0.01993 0.01993 2.11433 A17 2.09440 0.00521 0.00000 0.03115 0.03115 2.12554 A18 2.09440 -0.00854 0.00000 -0.05108 -0.05108 2.04332 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00026 0.00000 0.00407 0.00416 -1.04304 D3 1.04720 -0.00026 0.00000 -0.00407 -0.00416 1.04304 D4 1.04720 -0.00161 0.00000 -0.02470 -0.02485 1.02235 D5 3.14159 -0.00135 0.00000 -0.02063 -0.02069 3.12090 D6 -1.04720 -0.00187 0.00000 -0.02877 -0.02901 -1.07620 D7 -1.04720 0.00161 0.00000 0.02470 0.02485 -1.02235 D8 1.04720 0.00187 0.00000 0.02877 0.02901 1.07620 D9 -3.14159 0.00135 0.00000 0.02063 0.02069 -3.12090 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.04720 0.00253 0.00000 0.03098 0.03084 -1.01636 D13 2.09440 0.00253 0.00000 0.03098 0.03084 2.12523 D14 1.04720 -0.00253 0.00000 -0.03098 -0.03084 1.01636 D15 -2.09440 -0.00253 0.00000 -0.03098 -0.03084 -2.12523 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.035505 0.000450 NO RMS Force 0.006889 0.000300 NO Maximum Displacement 0.173747 0.001800 NO RMS Displacement 0.051293 0.001200 NO Predicted change in Energy=-3.690187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015710 -0.000000 0.024458 2 6 0 0.016604 0.000000 1.568404 3 1 0 1.042902 0.000000 1.951373 4 1 0 -0.491728 0.886044 1.963231 5 1 0 -0.491728 -0.886044 1.963231 6 6 0 -1.433569 -0.000000 -0.545813 7 6 0 -1.717744 -0.000000 -1.852980 8 1 0 -0.927404 -0.000000 -2.600551 9 1 0 -2.742750 -0.000000 -2.216348 10 1 0 -2.247030 -0.000000 0.178692 11 1 0 0.515474 -0.882069 -0.350622 12 1 0 0.515474 0.882068 -0.350622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544285 0.000000 3 H 2.198559 1.095424 0.000000 4 H 2.184150 1.095154 1.772090 0.000000 5 H 2.184150 1.095154 1.772090 1.772088 0.000000 6 C 1.528245 2.563770 3.516937 2.822666 2.822666 7 C 2.534105 3.835861 4.700454 4.105077 4.105077 8 H 2.778823 4.274499 4.960052 4.669368 4.669368 9 H 3.529583 4.683843 5.630369 4.829188 4.829188 10 H 2.236644 2.656188 3.737117 2.655323 2.655323 11 H 1.095850 2.170157 2.520993 3.081330 2.523567 12 H 1.095850 2.170157 2.520993 2.523567 3.081330 6 7 8 9 10 6 C 0.000000 7 C 1.337700 0.000000 8 H 2.116164 1.087888 0.000000 9 H 2.122414 1.087508 1.855557 0.000000 10 H 1.089324 2.099484 3.076622 2.445804 0.000000 11 H 2.148235 2.832382 2.814627 3.856813 2.947821 12 H 2.148235 2.832382 2.814627 3.856813 2.947821 11 12 11 H 0.000000 12 H 1.764137 0.000000 Stoichiometry C4H8 Framework group CS[SG(C4H4),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.742987 0.000000 2 6 0 -1.501391 1.104432 -0.000000 3 1 0 -1.656239 2.188855 0.000000 4 1 0 -1.995710 0.692196 -0.886044 5 1 0 -1.995710 0.692196 0.886044 6 6 0 0.254166 -0.763974 -0.000000 7 6 0 1.470432 -1.320874 0.000000 8 1 0 2.369603 -0.708509 0.000000 9 1 0 1.606408 -2.399848 -0.000000 10 1 0 -0.627412 -1.403854 -0.000000 11 1 0 0.479910 1.181767 0.882069 12 1 0 0.479910 1.181767 -0.882069 --------------------------------------------------------------------- Rotational constants (GHZ): 29.0488236 3.9289640 3.6169484 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8867492931 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 76 RedAO= T EigKep= 4.25D-03 NBF= 56 20 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/480339/Gau-13578.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.891374 0.000000 -0.000000 -0.453268 Ang= -53.91 deg. Initial guess orbital symmetries: Occupied (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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=6549717. 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) = -157.217367439 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0106 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 -0.008031464 0.000000000 0.005131973 2 6 -0.000624060 -0.000000000 -0.006963169 3 1 -0.000062573 -0.000000000 -0.000635418 4 1 -0.000304937 0.000333026 0.001044099 5 1 -0.000304937 -0.000333026 0.001044099 6 6 0.005883343 -0.000000000 -0.003952758 7 6 -0.000237682 0.000000000 0.006762228 8 1 -0.000472898 -0.000000000 -0.001269727 9 1 0.000833039 -0.000000000 -0.000266656 10 1 -0.001066406 0.000000000 0.000442529 11 1 0.002194288 -0.000010008 -0.000668600 12 1 0.002194288 0.000010008 -0.000668600 ------------------------------------------------------------------- Cartesian Forces: Max 0.008031464 RMS 0.002652005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005536397 RMS 0.001558007 Search for a local minimum. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-03 DEPred=-3.69D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6169D-01 Trust test= 9.75D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01500 0.03293 0.03293 Eigenvalues --- 0.03890 0.05097 0.05389 0.05531 0.09368 Eigenvalues --- 0.12826 0.15008 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16416 0.20458 0.22586 0.28186 Eigenvalues --- 0.29559 0.34506 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34966 0.71364 RFO step: Lambda=-4.67323398D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.03136. Iteration 1 RMS(Cart)= 0.01126709 RMS(Int)= 0.00008525 Iteration 2 RMS(Cart)= 0.00009476 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001884 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91828 -0.00554 0.00025 -0.01974 -0.01948 2.89879 R2 2.88796 -0.00522 -0.00070 -0.01953 -0.02023 2.86774 R3 2.07086 0.00130 0.00035 0.00418 0.00453 2.07539 R4 2.07086 0.00130 0.00035 0.00418 0.00453 2.07539 R5 2.07005 -0.00028 0.00032 -0.00052 -0.00020 2.06985 R6 2.06954 0.00079 0.00031 0.00263 0.00293 2.07247 R7 2.06954 0.00079 0.00031 0.00263 0.00293 2.07247 R8 2.52789 -0.00513 0.00170 -0.00652 -0.00482 2.52307 R9 2.05852 0.00109 -0.00004 0.00319 0.00315 2.06167 R10 2.05581 0.00053 -0.00013 0.00144 0.00132 2.05713 R11 2.05509 -0.00070 -0.00015 -0.00220 -0.00235 2.05274 A1 1.97413 -0.00147 0.00199 -0.00132 0.00064 1.97477 A2 1.90928 0.00025 -0.00004 -0.00024 -0.00033 1.90895 A3 1.90928 0.00025 -0.00004 -0.00024 -0.00033 1.90895 A4 1.89863 0.00108 -0.00038 0.00996 0.00956 1.90819 A5 1.89863 0.00108 -0.00038 0.00996 0.00956 1.90819 A6 1.87107 -0.00119 -0.00124 -0.01913 -0.02041 1.85067 A7 1.94887 -0.00127 0.00120 -0.00822 -0.00702 1.94186 A8 1.92915 0.00116 0.00058 0.00861 0.00915 1.93830 A9 1.92915 0.00116 0.00058 0.00861 0.00915 1.93830 A10 1.88476 -0.00008 -0.00081 -0.00249 -0.00329 1.88147 A11 1.88476 -0.00008 -0.00081 -0.00249 -0.00329 1.88147 A12 1.88510 -0.00094 -0.00080 -0.00442 -0.00529 1.87981 A13 2.16727 0.00239 0.00229 0.01343 0.01572 2.18299 A14 2.03156 -0.00081 -0.00197 -0.00503 -0.00700 2.02457 A15 2.08435 -0.00159 -0.00031 -0.00841 -0.00872 2.07563 A16 2.11433 0.00135 0.00062 0.00927 0.00990 2.12422 A17 2.12554 -0.00013 0.00098 0.00013 0.00111 2.12665 A18 2.04332 -0.00122 -0.00160 -0.00940 -0.01100 2.03231 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.04304 -0.00016 0.00013 -0.00278 -0.00267 -1.04571 D3 1.04304 0.00016 -0.00013 0.00278 0.00267 1.04571 D4 1.02235 -0.00057 -0.00078 -0.01168 -0.01246 1.00989 D5 3.12090 -0.00073 -0.00065 -0.01446 -0.01512 3.10578 D6 -1.07620 -0.00041 -0.00091 -0.00890 -0.00979 -1.08599 D7 -1.02235 0.00057 0.00078 0.01168 0.01246 -1.00989 D8 1.07620 0.00041 0.00091 0.00890 0.00979 1.08599 D9 -3.12090 0.00073 0.00065 0.01446 0.01512 -3.10578 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.01636 0.00011 0.00097 0.00592 0.00689 -1.00947 D13 2.12523 0.00011 0.00097 0.00592 0.00689 2.13212 D14 1.01636 -0.00011 -0.00097 -0.00592 -0.00689 1.00947 D15 -2.12523 -0.00011 -0.00097 -0.00592 -0.00689 -2.13212 D16 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.005536 0.000450 NO RMS Force 0.001558 0.000300 NO Maximum Displacement 0.026996 0.001800 NO RMS Displacement 0.011281 0.001200 NO Predicted change in Energy=-2.355961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016687 -0.000000 0.027289 2 6 0 0.007318 0.000000 1.561076 3 1 0 1.034184 0.000000 1.942220 4 1 0 -0.499512 0.885592 1.963090 5 1 0 -0.499512 -0.885592 1.963090 6 6 0 -1.421241 -0.000000 -0.547306 7 6 0 -1.717649 -0.000000 -1.849137 8 1 0 -0.941690 -0.000000 -2.612619 9 1 0 -2.744600 -0.000000 -2.203175 10 1 0 -2.235161 -0.000000 0.179188 11 1 0 0.528671 -0.877303 -0.345633 12 1 0 0.528671 0.877303 -0.345633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533975 0.000000 3 H 2.184329 1.095320 0.000000 4 H 2.182823 1.096706 1.771138 0.000000 5 H 2.182823 1.096706 1.771138 1.771183 0.000000 6 C 1.517541 2.546773 3.496692 2.817081 2.817081 7 C 2.532636 3.821657 4.684760 4.098927 4.098927 8 H 2.797274 4.280227 4.964940 4.681549 4.681549 9 H 3.523702 4.662900 5.609234 4.814816 4.814816 10 H 2.223668 2.634070 3.714417 2.641791 2.641791 11 H 1.098247 2.162640 2.501894 3.081421 2.527337 12 H 1.098247 2.162640 2.501894 2.527337 3.081421 6 7 8 9 10 6 C 0.000000 7 C 1.335149 0.000000 8 H 2.120256 1.088585 0.000000 9 H 2.119712 1.086265 1.848819 0.000000 10 H 1.090989 2.093303 3.076890 2.436222 0.000000 11 H 2.147671 2.841855 2.840923 3.864509 2.946840 12 H 2.147671 2.841855 2.840923 3.864509 2.946840 11 12 11 H 0.000000 12 H 1.754605 0.000000 Stoichiometry C4H8 Framework group CS[SG(C4H4),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.742387 -0.000000 2 6 0 -1.491630 1.100327 0.000000 3 1 0 -1.639643 2.185600 0.000000 4 1 0 -1.994503 0.693377 -0.885592 5 1 0 -1.994503 0.693377 0.885592 6 6 0 0.254435 -0.753672 0.000000 7 6 0 1.460282 -1.326869 -0.000000 8 1 0 2.374618 -0.736102 -0.000000 9 1 0 1.581823 -2.406313 -0.000000 10 1 0 -0.632083 -1.389553 0.000000 11 1 0 0.482885 1.193285 0.877303 12 1 0 0.482885 1.193285 -0.877303 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2164175 3.9533190 3.6392227 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.1862429712 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 76 RedAO= T EigKep= 4.20D-03 NBF= 56 20 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/480339/Gau-13578.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.001846 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=6549717. 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) = -157.217643129 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0105 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 -0.001439830 0.000000000 0.000725180 2 6 0.000032751 -0.000000000 -0.000782361 3 1 -0.000010109 0.000000000 0.000067248 4 1 0.000006239 -0.000134669 0.000104647 5 1 0.000006239 0.000134669 0.000104647 6 6 0.000632396 -0.000000000 -0.002101702 7 6 0.000426792 0.000000000 0.002567084 8 1 0.000005342 -0.000000000 -0.000296591 9 1 -0.000264663 0.000000000 0.000003088 10 1 -0.000478345 -0.000000000 -0.000145632 11 1 0.000541593 0.000026355 -0.000122804 12 1 0.000541593 -0.000026355 -0.000122804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567084 RMS 0.000664381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254063 RMS 0.000395948 Search for a local minimum. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-04 DEPred=-2.36D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 8.4853D-01 1.7773D-01 Trust test= 1.17D+00 RLast= 5.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01498 0.03293 0.03293 Eigenvalues --- 0.03837 0.04641 0.05400 0.05459 0.09350 Eigenvalues --- 0.12857 0.14322 0.16000 0.16000 0.16000 Eigenvalues --- 0.16250 0.16415 0.19664 0.22549 0.28465 Eigenvalues --- 0.30125 0.34427 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34899 0.35082 0.69285 RFO step: Lambda=-1.39980788D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.19162. Iteration 1 RMS(Cart)= 0.00353516 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89879 -0.00051 -0.00373 0.00124 -0.00249 2.89630 R2 2.86774 -0.00031 -0.00388 0.00178 -0.00209 2.86565 R3 2.07539 0.00029 0.00087 0.00038 0.00125 2.07664 R4 2.07539 0.00029 0.00087 0.00038 0.00125 2.07664 R5 2.06985 0.00001 -0.00004 0.00022 0.00018 2.07003 R6 2.07247 -0.00007 0.00056 -0.00061 -0.00004 2.07243 R7 2.07247 -0.00007 0.00056 -0.00061 -0.00004 2.07243 R8 2.52307 -0.00225 -0.00092 -0.00261 -0.00353 2.51953 R9 2.06167 0.00026 0.00060 0.00035 0.00095 2.06262 R10 2.05713 0.00021 0.00025 0.00045 0.00070 2.05783 R11 2.05274 0.00025 -0.00045 0.00117 0.00072 2.05347 A1 1.97477 -0.00013 0.00012 0.00117 0.00129 1.97606 A2 1.90895 -0.00002 -0.00006 -0.00059 -0.00066 1.90829 A3 1.90895 -0.00002 -0.00006 -0.00059 -0.00066 1.90829 A4 1.90819 0.00021 0.00183 0.00108 0.00291 1.91110 A5 1.90819 0.00021 0.00183 0.00108 0.00291 1.91110 A6 1.85067 -0.00026 -0.00391 -0.00239 -0.00631 1.84436 A7 1.94186 0.00004 -0.00134 0.00219 0.00085 1.94271 A8 1.93830 0.00015 0.00175 -0.00028 0.00147 1.93977 A9 1.93830 0.00015 0.00175 -0.00028 0.00147 1.93977 A10 1.88147 -0.00009 -0.00063 -0.00029 -0.00092 1.88055 A11 1.88147 -0.00009 -0.00063 -0.00029 -0.00092 1.88055 A12 1.87981 -0.00018 -0.00101 -0.00114 -0.00217 1.87764 A13 2.18299 0.00069 0.00301 0.00206 0.00507 2.18806 A14 2.02457 0.00010 -0.00134 0.00172 0.00038 2.02495 A15 2.07563 -0.00078 -0.00167 -0.00378 -0.00546 2.07018 A16 2.12422 0.00035 0.00190 0.00117 0.00307 2.12729 A17 2.12665 -0.00026 0.00021 -0.00172 -0.00151 2.12515 A18 2.03231 -0.00008 -0.00211 0.00055 -0.00156 2.03075 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.04571 0.00002 -0.00051 0.00091 0.00039 -1.04532 D3 1.04571 -0.00002 0.00051 -0.00091 -0.00039 1.04532 D4 1.00989 -0.00017 -0.00239 -0.00176 -0.00415 1.00575 D5 3.10578 -0.00015 -0.00290 -0.00086 -0.00375 3.10203 D6 -1.08599 -0.00018 -0.00188 -0.00267 -0.00454 -1.09053 D7 -1.00989 0.00017 0.00239 0.00176 0.00415 -1.00575 D8 1.08599 0.00018 0.00188 0.00267 0.00454 1.09053 D9 -3.10578 0.00015 0.00290 0.00086 0.00375 -3.10203 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D12 -1.00947 0.00004 0.00132 0.00083 0.00215 -1.00732 D13 2.13212 0.00004 0.00132 0.00083 0.00215 2.13427 D14 1.00947 -0.00004 -0.00132 -0.00083 -0.00215 1.00732 D15 -2.13212 -0.00004 -0.00132 -0.00083 -0.00215 -2.13427 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D18 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D19 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002254 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.009288 0.001800 NO RMS Displacement 0.003537 0.001200 NO Predicted change in Energy=-1.463595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016264 -0.000000 0.027893 2 6 0 0.006278 0.000000 1.560385 3 1 0 1.032549 0.000000 1.943399 4 1 0 -0.500952 0.884872 1.963414 5 1 0 -0.500952 -0.884872 1.963414 6 6 0 -1.418510 -0.000000 -0.549410 7 6 0 -1.718200 -0.000000 -1.848570 8 1 0 -0.946505 -0.000000 -2.616889 9 1 0 -2.747044 -0.000000 -2.198260 10 1 0 -2.234699 -0.000000 0.175289 11 1 0 0.533547 -0.875742 -0.344106 12 1 0 0.533547 0.875742 -0.344106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532658 0.000000 3 H 2.183844 1.095414 0.000000 4 H 2.182696 1.096683 1.770600 0.000000 5 H 2.182696 1.096683 1.770600 1.769744 0.000000 6 C 1.516434 2.545831 3.495968 2.817658 2.817658 7 C 2.533317 3.820314 4.684618 4.098282 4.098282 8 H 2.803608 4.284555 4.971205 4.686223 4.686223 9 H 3.523196 4.659205 5.607019 4.811180 4.811180 10 H 2.223326 2.634477 3.714986 2.643155 2.643155 11 H 1.098908 2.161486 2.499721 3.081330 2.528818 12 H 1.098908 2.161486 2.499721 2.528818 3.081330 6 7 8 9 10 6 C 0.000000 7 C 1.333278 0.000000 8 H 2.120673 1.088956 0.000000 9 H 2.117476 1.086648 1.848564 0.000000 10 H 1.091491 2.088726 3.075012 2.428215 0.000000 11 H 2.149325 2.846172 2.850091 3.868731 2.949556 12 H 2.149325 2.846172 2.850091 3.868731 2.949556 11 12 11 H 0.000000 12 H 1.751484 0.000000 Stoichiometry C4H8 Framework group CS[SG(C4H4),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.742749 -0.000000 2 6 0 -1.490301 1.100581 -0.000000 3 1 0 -1.639103 2.185841 -0.000000 4 1 0 -1.994690 0.694003 -0.884872 5 1 0 -1.994690 0.694003 0.884872 6 6 0 0.255975 -0.751925 0.000000 7 6 0 1.457880 -1.329033 0.000000 8 1 0 2.376635 -0.744470 0.000000 9 1 0 1.573603 -2.409501 0.000000 10 1 0 -0.629972 -1.389460 -0.000000 11 1 0 0.483444 1.197674 0.875742 12 1 0 0.483444 1.197674 -0.875742 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2521431 3.9543541 3.6402298 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.2197548371 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 76 RedAO= T EigKep= 4.19D-03 NBF= 56 20 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/480339/Gau-13578.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000461 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=6549717. 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) = -157.217657534 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0104 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 0.000049562 -0.000000000 -0.000104206 2 6 -0.000061035 0.000000000 0.000167767 3 1 -0.000017685 -0.000000000 -0.000050997 4 1 0.000002029 0.000001139 -0.000024984 5 1 0.000002029 -0.000001139 -0.000024984 6 6 0.000071788 0.000000000 0.000081613 7 6 0.000128838 -0.000000000 -0.000030300 8 1 -0.000035097 -0.000000000 -0.000037351 9 1 -0.000033676 0.000000000 0.000049748 10 1 -0.000025159 0.000000000 0.000001242 11 1 -0.000040798 -0.000011634 -0.000013774 12 1 -0.000040798 0.000011634 -0.000013774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167767 RMS 0.000049872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123298 RMS 0.000038247 Search for a local minimum. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.44D-05 DEPred=-1.46D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1188D-02 Trust test= 9.84D-01 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01494 0.03293 0.03293 Eigenvalues --- 0.03815 0.04915 0.05386 0.05454 0.09448 Eigenvalues --- 0.12874 0.13717 0.15929 0.16000 0.16000 Eigenvalues --- 0.16188 0.16392 0.19382 0.22539 0.28478 Eigenvalues --- 0.30555 0.34464 0.34791 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34826 0.35149 0.68208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.02426504D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97285 0.02715 Iteration 1 RMS(Cart)= 0.00051827 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89630 0.00007 0.00007 0.00016 0.00023 2.89653 R2 2.86565 -0.00012 0.00006 -0.00049 -0.00044 2.86521 R3 2.07664 -0.00001 -0.00003 0.00003 -0.00000 2.07663 R4 2.07664 -0.00001 -0.00003 0.00003 -0.00000 2.07663 R5 2.07003 -0.00003 -0.00000 -0.00009 -0.00009 2.06994 R6 2.07243 -0.00001 0.00000 -0.00003 -0.00003 2.07240 R7 2.07243 -0.00001 0.00000 -0.00003 -0.00003 2.07240 R8 2.51953 0.00000 0.00010 -0.00011 -0.00001 2.51952 R9 2.06262 0.00002 -0.00003 0.00009 0.00006 2.06268 R10 2.05783 0.00000 -0.00002 0.00003 0.00001 2.05784 R11 2.05347 0.00002 -0.00002 0.00008 0.00006 2.05352 A1 1.97606 -0.00009 -0.00003 -0.00042 -0.00045 1.97560 A2 1.90829 0.00004 0.00002 0.00027 0.00028 1.90857 A3 1.90829 0.00004 0.00002 0.00027 0.00028 1.90857 A4 1.91110 0.00000 -0.00008 -0.00010 -0.00018 1.91092 A5 1.91110 0.00000 -0.00008 -0.00010 -0.00018 1.91092 A6 1.84436 0.00000 0.00017 0.00013 0.00030 1.84466 A7 1.94271 -0.00005 -0.00002 -0.00028 -0.00031 1.94240 A8 1.93977 -0.00002 -0.00004 -0.00004 -0.00008 1.93969 A9 1.93977 -0.00002 -0.00004 -0.00004 -0.00008 1.93969 A10 1.88055 0.00003 0.00003 0.00013 0.00016 1.88071 A11 1.88055 0.00003 0.00003 0.00013 0.00016 1.88071 A12 1.87764 0.00002 0.00006 0.00012 0.00018 1.87782 A13 2.18806 0.00003 -0.00014 0.00037 0.00023 2.18829 A14 2.02495 -0.00000 -0.00001 0.00002 0.00001 2.02496 A15 2.07018 -0.00003 0.00015 -0.00039 -0.00024 2.06993 A16 2.12729 0.00011 -0.00008 0.00080 0.00072 2.12801 A17 2.12515 -0.00011 0.00004 -0.00076 -0.00072 2.12442 A18 2.03075 0.00000 0.00004 -0.00004 -0.00000 2.03075 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.04532 -0.00000 -0.00001 -0.00005 -0.00006 -1.04538 D3 1.04532 0.00000 0.00001 0.00005 0.00006 1.04538 D4 1.00575 0.00003 0.00011 0.00022 0.00033 1.00608 D5 3.10203 0.00002 0.00010 0.00017 0.00027 3.10230 D6 -1.09053 0.00003 0.00012 0.00027 0.00040 -1.09013 D7 -1.00575 -0.00003 -0.00011 -0.00022 -0.00033 -1.00608 D8 1.09053 -0.00003 -0.00012 -0.00027 -0.00040 1.09013 D9 -3.10203 -0.00002 -0.00010 -0.00017 -0.00027 -3.10230 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D12 -1.00732 -0.00000 -0.00006 -0.00002 -0.00008 -1.00740 D13 2.13427 -0.00000 -0.00006 -0.00002 -0.00008 2.13420 D14 1.00732 0.00000 0.00006 0.00002 0.00008 1.00740 D15 -2.13427 0.00000 0.00006 0.00002 0.00008 -2.13420 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D18 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D19 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002047 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-2.012294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015892 -0.000000 0.027815 2 6 0 0.005975 0.000000 1.560438 3 1 0 1.032149 0.000000 1.943573 4 1 0 -0.501390 0.884918 1.963157 5 1 0 -0.501390 -0.884918 1.963157 6 6 0 -1.417930 -0.000000 -0.549387 7 6 0 -1.717931 -0.000000 -1.848468 8 1 0 -0.946973 -0.000000 -2.617532 9 1 0 -2.747140 -0.000000 -2.197176 10 1 0 -2.234145 -0.000000 0.175334 11 1 0 0.533729 -0.875839 -0.344229 12 1 0 0.533729 0.875839 -0.344229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532779 0.000000 3 H 2.183694 1.095366 0.000000 4 H 2.182736 1.096668 1.770651 0.000000 5 H 2.182736 1.096668 1.770651 1.769836 0.000000 6 C 1.516202 2.545361 3.495387 2.817091 2.817091 7 C 2.533253 3.820012 4.684283 4.097748 4.097748 8 H 2.804420 4.285271 4.971982 4.686613 4.686613 9 H 3.522825 4.658251 5.606142 4.809870 4.809870 10 H 2.223152 2.633752 3.714208 2.642315 2.642315 11 H 1.098906 2.161799 2.499911 3.081520 2.528949 12 H 1.098906 2.161799 2.499911 2.528949 3.081520 6 7 8 9 10 6 C 0.000000 7 C 1.333272 0.000000 8 H 2.121091 1.088961 0.000000 9 H 2.117076 1.086678 1.848594 0.000000 10 H 1.091525 2.088600 3.075209 2.427338 0.000000 11 H 2.148989 2.846015 2.850874 3.868412 2.949265 12 H 2.148989 2.846015 2.850874 3.868412 2.949265 11 12 11 H 0.000000 12 H 1.751678 0.000000 Stoichiometry C4H8 Framework group CS[SG(C4H4),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.742952 0.000000 2 6 0 -1.490645 1.099870 0.000000 3 1 0 -1.639792 2.185034 0.000000 4 1 0 -1.994683 0.692996 -0.884918 5 1 0 -1.994683 0.692996 0.884918 6 6 0 0.256206 -0.751447 -0.000000 7 6 0 1.458076 -1.328614 -0.000000 8 1 0 2.377287 -0.744758 -0.000000 9 1 0 1.572968 -2.409202 -0.000000 10 1 0 -0.629646 -1.389172 -0.000000 11 1 0 0.483361 1.197774 0.875839 12 1 0 0.483361 1.197774 -0.875839 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2463489 3.9550921 3.6407920 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.2241991680 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 76 RedAO= T EigKep= 4.19D-03 NBF= 56 20 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/480339/Gau-13578.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000124 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=6549717. 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) = -157.217657760 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0104 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 0.000034629 -0.000000000 -0.000025921 2 6 0.000006544 0.000000000 0.000057745 3 1 -0.000000626 -0.000000000 -0.000003807 4 1 0.000001214 -0.000000689 -0.000018422 5 1 0.000001214 0.000000689 -0.000018422 6 6 -0.000011813 0.000000000 0.000021876 7 6 0.000016008 -0.000000000 -0.000036623 8 1 -0.000015719 0.000000000 0.000001744 9 1 -0.000009091 0.000000000 0.000011109 10 1 -0.000008510 -0.000000000 -0.000013082 11 1 -0.000006925 0.000003515 0.000011902 12 1 -0.000006925 -0.000003515 0.000011902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057745 RMS 0.000016043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032721 RMS 0.000011970 Search for a local minimum. Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.26D-07 DEPred=-2.01D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.69D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01493 0.03293 0.03293 Eigenvalues --- 0.03818 0.04774 0.05389 0.05477 0.09740 Eigenvalues --- 0.11514 0.12871 0.14609 0.16000 0.16062 Eigenvalues --- 0.16236 0.16637 0.19278 0.22332 0.29675 Eigenvalues --- 0.32505 0.34419 0.34731 0.34813 0.34813 Eigenvalues --- 0.34813 0.34821 0.34924 0.35739 0.69211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.27003580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24327 -0.24042 -0.00285 Iteration 1 RMS(Cart)= 0.00021698 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89653 0.00002 0.00005 0.00003 0.00008 2.89661 R2 2.86521 0.00003 -0.00011 0.00020 0.00008 2.86529 R3 2.07663 -0.00001 0.00000 -0.00004 -0.00003 2.07660 R4 2.07663 -0.00001 0.00000 -0.00004 -0.00003 2.07660 R5 2.06994 -0.00000 -0.00002 0.00001 -0.00002 2.06993 R6 2.07240 -0.00001 -0.00001 -0.00002 -0.00003 2.07237 R7 2.07240 -0.00001 -0.00001 -0.00002 -0.00003 2.07237 R8 2.51952 0.00003 -0.00001 0.00005 0.00003 2.51955 R9 2.06268 -0.00000 0.00002 -0.00002 0.00000 2.06268 R10 2.05784 -0.00001 0.00000 -0.00004 -0.00004 2.05780 R11 2.05352 0.00001 0.00002 0.00000 0.00002 2.05354 A1 1.97560 -0.00001 -0.00011 0.00001 -0.00010 1.97550 A2 1.90857 -0.00000 0.00007 -0.00010 -0.00003 1.90854 A3 1.90857 -0.00000 0.00007 -0.00010 -0.00003 1.90854 A4 1.91092 0.00000 -0.00004 0.00007 0.00003 1.91096 A5 1.91092 0.00000 -0.00004 0.00007 0.00003 1.91096 A6 1.84466 0.00000 0.00005 0.00007 0.00012 1.84478 A7 1.94240 0.00000 -0.00007 0.00007 0.00000 1.94240 A8 1.93969 -0.00002 -0.00001 -0.00014 -0.00015 1.93954 A9 1.93969 -0.00002 -0.00001 -0.00014 -0.00015 1.93954 A10 1.88071 0.00001 0.00004 0.00006 0.00010 1.88081 A11 1.88071 0.00001 0.00004 0.00006 0.00010 1.88081 A12 1.87782 0.00002 0.00004 0.00008 0.00012 1.87794 A13 2.18829 0.00003 0.00007 0.00009 0.00016 2.18845 A14 2.02496 0.00000 0.00000 0.00005 0.00005 2.02501 A15 2.06993 -0.00003 -0.00007 -0.00013 -0.00021 2.06973 A16 2.12801 0.00002 0.00018 0.00004 0.00023 2.12824 A17 2.12442 -0.00003 -0.00018 -0.00007 -0.00025 2.12418 A18 2.03075 0.00000 -0.00000 0.00002 0.00002 2.03077 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.04538 0.00000 -0.00001 0.00004 0.00003 -1.04535 D3 1.04538 -0.00000 0.00001 -0.00004 -0.00003 1.04535 D4 1.00608 0.00000 0.00007 -0.00002 0.00005 1.00614 D5 3.10230 0.00000 0.00006 0.00002 0.00008 3.10238 D6 -1.09013 -0.00000 0.00008 -0.00005 0.00003 -1.09010 D7 -1.00608 -0.00000 -0.00007 0.00002 -0.00005 -1.00614 D8 1.09013 0.00000 -0.00008 0.00005 -0.00003 1.09010 D9 -3.10230 -0.00000 -0.00006 -0.00002 -0.00008 -3.10238 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.00740 -0.00001 -0.00001 -0.00008 -0.00009 -1.00749 D13 2.13420 -0.00001 -0.00001 -0.00008 -0.00009 2.13411 D14 1.00740 0.00001 0.00001 0.00008 0.00009 1.00749 D15 -2.13420 0.00001 0.00001 0.00008 0.00009 -2.13411 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.135016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5162 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0967 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3333 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0915 -DE/DX = 0.0 ! ! R10 R(7,8) 1.089 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1938 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.3531 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.3531 -DE/DX = 0.0 ! ! A4 A(6,1,11) 109.4879 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.4879 -DE/DX = 0.0 ! ! A6 A(11,1,12) 105.691 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2912 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.136 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.136 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7565 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7565 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5912 -DE/DX = 0.0 ! ! A13 A(1,6,7) 125.3799 -DE/DX = 0.0 ! ! A14 A(1,6,10) 116.0217 -DE/DX = 0.0 ! ! A15 A(7,6,10) 118.5984 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.926 -DE/DX = 0.0 ! ! A17 A(6,7,9) 121.7206 -DE/DX = 0.0 ! ! A18 A(8,7,9) 116.3534 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.8957 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.8957 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 57.6444 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 177.7487 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -62.46 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -57.6444 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 62.46 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -177.7487 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 0.0 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -57.7195 -DE/DX = 0.0 ! ! D13 D(11,1,6,10) 122.2805 -DE/DX = 0.0 ! ! D14 D(12,1,6,7) 57.7195 -DE/DX = 0.0 ! ! D15 D(12,1,6,10) -122.2805 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D18 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,6,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015892 -0.000000 0.027815 2 6 0 0.005975 0.000000 1.560438 3 1 0 1.032149 0.000000 1.943573 4 1 0 -0.501390 0.884918 1.963157 5 1 0 -0.501390 -0.884918 1.963157 6 6 0 -1.417930 -0.000000 -0.549387 7 6 0 -1.717931 -0.000000 -1.848468 8 1 0 -0.946973 -0.000000 -2.617532 9 1 0 -2.747140 -0.000000 -2.197176 10 1 0 -2.234145 -0.000000 0.175334 11 1 0 0.533729 -0.875839 -0.344229 12 1 0 0.533729 0.875839 -0.344229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532779 0.000000 3 H 2.183694 1.095366 0.000000 4 H 2.182736 1.096668 1.770651 0.000000 5 H 2.182736 1.096668 1.770651 1.769836 0.000000 6 C 1.516202 2.545361 3.495387 2.817091 2.817091 7 C 2.533253 3.820012 4.684283 4.097748 4.097748 8 H 2.804420 4.285271 4.971982 4.686613 4.686613 9 H 3.522825 4.658251 5.606142 4.809870 4.809870 10 H 2.223152 2.633752 3.714208 2.642315 2.642315 11 H 1.098906 2.161799 2.499911 3.081520 2.528949 12 H 1.098906 2.161799 2.499911 2.528949 3.081520 6 7 8 9 10 6 C 0.000000 7 C 1.333272 0.000000 8 H 2.121091 1.088961 0.000000 9 H 2.117076 1.086678 1.848594 0.000000 10 H 1.091525 2.088600 3.075209 2.427338 0.000000 11 H 2.148989 2.846015 2.850874 3.868412 2.949265 12 H 2.148989 2.846015 2.850874 3.868412 2.949265 11 12 11 H 0.000000 12 H 1.751678 0.000000 Stoichiometry C4H8 Framework group CS[SG(C4H4),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.742952 -0.000000 2 6 0 -1.490645 1.099870 -0.000000 3 1 0 -1.639792 2.185034 -0.000000 4 1 0 -1.994683 0.692996 -0.884918 5 1 0 -1.994683 0.692996 0.884918 6 6 0 0.256206 -0.751447 0.000000 7 6 0 1.458076 -1.328614 0.000000 8 1 0 2.377287 -0.744758 0.000000 9 1 0 1.572968 -2.409202 0.000000 10 1 0 -0.629646 -1.389172 0.000000 11 1 0 0.483361 1.197774 0.875839 12 1 0 0.483361 1.197774 -0.875839 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2463489 3.9550921 3.6407920 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18486 -10.18391 -10.17550 -10.17181 -0.79106 Alpha occ. eigenvalues -- -0.72318 -0.61993 -0.55055 -0.44658 -0.44321 Alpha occ. eigenvalues -- -0.43559 -0.37384 -0.35273 -0.35186 -0.32982 Alpha occ. eigenvalues -- -0.24666 Alpha virt. eigenvalues -- 0.02135 0.10929 0.12564 0.13625 0.15971 Alpha virt. eigenvalues -- 0.16712 0.17499 0.20227 0.20799 0.24943 Alpha virt. eigenvalues -- 0.29985 0.34834 0.47956 0.52064 0.54478 Alpha virt. eigenvalues -- 0.57142 0.59099 0.62951 0.66591 0.67102 Alpha virt. eigenvalues -- 0.69682 0.75878 0.78964 0.85422 0.86250 Alpha virt. eigenvalues -- 0.87245 0.90417 0.90900 0.93452 0.94305 Alpha virt. eigenvalues -- 0.95536 0.98373 1.13859 1.20425 1.23221 Alpha virt. eigenvalues -- 1.40123 1.48624 1.55261 1.65279 1.69224 Alpha virt. eigenvalues -- 1.85102 1.91654 1.92836 1.94646 1.99881 Alpha virt. eigenvalues -- 2.11091 2.19004 2.20542 2.23463 2.31360 Alpha virt. eigenvalues -- 2.33302 2.48765 2.50210 2.61078 2.80178 Alpha virt. eigenvalues -- 2.90211 4.11169 4.17667 4.26678 4.49242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991776 0.367370 -0.027565 -0.035998 -0.035998 0.388113 2 C 0.367370 5.066738 0.372235 0.378812 0.378812 -0.033245 3 H -0.027565 0.372235 0.574243 -0.030759 -0.030759 0.003605 4 H -0.035998 0.378812 -0.030759 0.574025 -0.033147 -0.003126 5 H -0.035998 0.378812 -0.030759 -0.033147 0.574025 -0.003126 6 C 0.388113 -0.033245 0.003605 -0.003126 -0.003126 4.782749 7 C -0.039487 0.003258 -0.000154 0.000213 0.000213 0.677987 8 H -0.010378 0.000148 0.000001 0.000006 0.000006 -0.038337 9 H 0.004786 -0.000171 0.000002 -0.000002 -0.000002 -0.020869 10 H -0.064143 -0.003551 0.000119 0.002275 0.002275 0.373900 11 H 0.374529 -0.038295 -0.002607 0.005146 -0.004620 -0.037307 12 H 0.374529 -0.038295 -0.002607 -0.004620 0.005146 -0.037307 7 8 9 10 11 12 1 C -0.039487 -0.010378 0.004786 -0.064143 0.374529 0.374529 2 C 0.003258 0.000148 -0.000171 -0.003551 -0.038295 -0.038295 3 H -0.000154 0.000001 0.000002 0.000119 -0.002607 -0.002607 4 H 0.000213 0.000006 -0.000002 0.002275 0.005146 -0.004620 5 H 0.000213 0.000006 -0.000002 0.002275 -0.004620 0.005146 6 C 0.677987 -0.038337 -0.020869 0.373900 -0.037307 -0.037307 7 C 5.023035 0.370457 0.363566 -0.046005 -0.006286 -0.006286 8 H 0.370457 0.580828 -0.044486 0.006123 0.002083 0.002083 9 H 0.363566 -0.044486 0.569043 -0.008547 -0.000092 -0.000092 10 H -0.046005 0.006123 -0.008547 0.605348 0.003956 0.003956 11 H -0.006286 0.002083 -0.000092 0.003956 0.587698 -0.036044 12 H -0.006286 0.002083 -0.000092 0.003956 -0.036044 0.587698 Mulliken charges: 1 1 C -0.287532 2 C -0.453817 3 H 0.144247 4 H 0.147175 5 H 0.147175 6 C -0.053039 7 C -0.340510 8 H 0.131464 9 H 0.136864 10 H 0.124293 11 H 0.151840 12 H 0.151840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016147 2 C -0.015220 6 C 0.071254 7 C -0.072182 Electronic spatial extent (au): = 382.6179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1725 Y= 0.3004 Z= 0.0000 Tot= 0.3464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9033 YY= -25.5784 ZZ= -27.6916 XY= 0.3898 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4878 YY= 0.8127 ZZ= -1.3005 XY= 0.3898 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7709 YYY= -1.8625 ZZZ= 0.0000 XYY= 0.5536 XXY= -0.8609 XXZ= 0.0000 XZZ= -1.7782 YZZ= 2.2634 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.2248 YYYY= -216.5495 ZZZZ= -42.0757 XXXY= 82.1074 XXXZ= -0.0000 YYYX= 75.8277 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -79.2842 XXZZ= -50.2571 YYZZ= -48.0330 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 29.7823 N-N= 1.162241991680D+02 E-N=-5.953665748837D+02 KE= 1.555959780470D+02 Symmetry A' KE= 1.495467489496D+02 Symmetry A" KE= 6.049229097332D+00 B after Tr= 0.001796 0.000000 0.005129 Rot= 0.999998 -0.000000 -0.001961 -0.000000 Ang= -0.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,6,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.53277915 B2=1.0953656 B3=1.09666821 B4=1.09666821 B5=1.51620241 B6=1.33327163 B7=1.08896112 B8=1.08667789 B9=1.09152505 B10=1.09890599 B11=1.09890599 A1=111.29115907 A2=111.13599227 A3=111.13599227 A4=113.19378444 A5=125.37990742 A6=121.92601004 A7=121.72055491 A8=116.02165878 A9=109.35308826 A10=109.35308826 D1=120.10433186 D2=-120.10433186 D3=180. D4=180. D5=0. D6=180. D7=0. D8=57.64437011 D9=-57.64437011 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C4H8\JZHOU\21-Apr-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8\\0,1\C,-0.0158923132, -0.0000000077,0.0278148196\C,0.0059747542,0.0000000092,1.5604379776\H, 1.0321489966,0.000000011,1.9435726947\H,-0.5013899408,0.884917936,1.96 31568608\H,-0.5013899452,-0.8849179061,1.9631568805\C,-1.4179295194,-0 .0000000107,-0.5493865446\C,-1.7179308407,-0.0000000244,-1.8484679303\ H,-0.9469729539,-0.0000000348,-2.6175324649\H,-2.7471398467,-0.0000000 258,-2.1971764756\H,-2.234144793,-0.0000000007,0.1753337927\H,0.533729 2519,-0.8758389123,-0.3442291683\H,0.5337292562,0.8758388858,-0.344229 1878\\Version=ES64L-G16RevC.01\State=1-A'\HF=-157.2176578\RMSD=2.521e- 09\RMSF=1.604e-05\Dipole=0.1004467,0.,0.0921019\Quadrupole=0.7164705,- 0.96689,0.2504195,0.,-0.2104171,0.\PG=CS [SG(C4H4),X(H4)]\\@ The archive entry for this job was punched. ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 1 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 20.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 21 20:12:01 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-13362/480339/Gau-13578.chk" ---- C4H8 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0158923132,-0.0000000077,0.0278148196 C,0,0.0059747542,0.0000000092,1.5604379776 H,0,1.0321489966,0.000000011,1.9435726947 H,0,-0.5013899408,0.884917936,1.9631568608 H,0,-0.5013899452,-0.8849179061,1.9631568805 C,0,-1.4179295194,-0.0000000107,-0.5493865446 C,0,-1.7179308407,-0.0000000244,-1.8484679303 H,0,-0.9469729539,-0.0000000348,-2.6175324649 H,0,-2.7471398467,-0.0000000258,-2.1971764756 H,0,-2.234144793,-0.0000000007,0.1753337927 H,0,0.5337292519,-0.8758389123,-0.3442291683 H,0,0.5337292562,0.8758388858,-0.3442291878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5162 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0967 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0967 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.089 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.1938 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 109.3531 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.3531 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 109.4879 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.4879 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 105.691 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2912 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.136 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.136 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.7565 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.7565 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.5912 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 125.3799 calculate D2E/DX2 analytically ! ! A14 A(1,6,10) 116.0217 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 118.5984 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 121.926 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 121.7206 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 116.3534 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.8957 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.8957 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 57.6444 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,4) 177.7487 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) -62.46 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -57.6444 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,4) 62.46 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -177.7487 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,7) -57.7195 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,10) 122.2805 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,7) 57.7195 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,10) -122.2805 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(10,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,6,7,9) 0.0 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 -0.015892 -0.000000 0.027815 2 6 0 0.005975 0.000000 1.560438 3 1 0 1.032149 0.000000 1.943573 4 1 0 -0.501390 0.884918 1.963157 5 1 0 -0.501390 -0.884918 1.963157 6 6 0 -1.417930 -0.000000 -0.549387 7 6 0 -1.717931 -0.000000 -1.848468 8 1 0 -0.946973 -0.000000 -2.617532 9 1 0 -2.747140 -0.000000 -2.197176 10 1 0 -2.234145 -0.000000 0.175334 11 1 0 0.533729 -0.875839 -0.344229 12 1 0 0.533729 0.875839 -0.344229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532779 0.000000 3 H 2.183694 1.095366 0.000000 4 H 2.182736 1.096668 1.770651 0.000000 5 H 2.182736 1.096668 1.770651 1.769836 0.000000 6 C 1.516202 2.545361 3.495387 2.817091 2.817091 7 C 2.533253 3.820012 4.684283 4.097748 4.097748 8 H 2.804420 4.285271 4.971982 4.686613 4.686613 9 H 3.522825 4.658251 5.606142 4.809870 4.809870 10 H 2.223152 2.633752 3.714208 2.642315 2.642315 11 H 1.098906 2.161799 2.499911 3.081520 2.528949 12 H 1.098906 2.161799 2.499911 2.528949 3.081520 6 7 8 9 10 6 C 0.000000 7 C 1.333272 0.000000 8 H 2.121091 1.088961 0.000000 9 H 2.117076 1.086678 1.848594 0.000000 10 H 1.091525 2.088600 3.075209 2.427338 0.000000 11 H 2.148989 2.846015 2.850874 3.868412 2.949265 12 H 2.148989 2.846015 2.850874 3.868412 2.949265 11 12 11 H 0.000000 12 H 1.751678 0.000000 Stoichiometry C4H8 Framework group CS[SG(C4H4),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.742952 0.000000 2 6 0 -1.490645 1.099870 0.000000 3 1 0 -1.639792 2.185034 0.000000 4 1 0 -1.994683 0.692996 -0.884918 5 1 0 -1.994683 0.692996 0.884918 6 6 0 0.256206 -0.751447 -0.000000 7 6 0 1.458076 -1.328614 -0.000000 8 1 0 2.377287 -0.744758 -0.000000 9 1 0 1.572968 -2.409202 -0.000000 10 1 0 -0.629646 -1.389172 -0.000000 11 1 0 0.483361 1.197774 0.875839 12 1 0 0.483361 1.197774 -0.875839 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2463489 3.9550921 3.6407920 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.2241991680 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 76 RedAO= T EigKep= 4.19D-03 NBF= 56 20 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/480339/Gau-13578.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 (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') Keep R1 ints in memory in symmetry-blocked form, NReq=6549717. 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) = -157.217657760 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=6554718. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.91D-15 3.03D-09 XBig12= 4.01D+01 4.22D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.91D-15 3.03D-09 XBig12= 4.95D+00 7.87D-01. 33 vectors produced by pass 2 Test12= 2.91D-15 3.03D-09 XBig12= 2.59D-02 4.33D-02. 33 vectors produced by pass 3 Test12= 2.91D-15 3.03D-09 XBig12= 2.73D-05 1.03D-03. 33 vectors produced by pass 4 Test12= 2.91D-15 3.03D-09 XBig12= 1.79D-08 2.26D-05. 10 vectors produced by pass 5 Test12= 2.91D-15 3.03D-09 XBig12= 1.07D-11 5.45D-07. 2 vectors produced by pass 6 Test12= 2.91D-15 3.03D-09 XBig12= 6.47D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 41.94 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18486 -10.18391 -10.17550 -10.17181 -0.79106 Alpha occ. eigenvalues -- -0.72318 -0.61993 -0.55055 -0.44658 -0.44321 Alpha occ. eigenvalues -- -0.43559 -0.37384 -0.35273 -0.35186 -0.32982 Alpha occ. eigenvalues -- -0.24666 Alpha virt. eigenvalues -- 0.02135 0.10929 0.12564 0.13625 0.15971 Alpha virt. eigenvalues -- 0.16712 0.17499 0.20227 0.20799 0.24943 Alpha virt. eigenvalues -- 0.29985 0.34834 0.47956 0.52064 0.54478 Alpha virt. eigenvalues -- 0.57142 0.59099 0.62951 0.66591 0.67102 Alpha virt. eigenvalues -- 0.69682 0.75878 0.78964 0.85422 0.86250 Alpha virt. eigenvalues -- 0.87245 0.90417 0.90900 0.93452 0.94305 Alpha virt. eigenvalues -- 0.95536 0.98373 1.13859 1.20425 1.23221 Alpha virt. eigenvalues -- 1.40123 1.48624 1.55261 1.65279 1.69224 Alpha virt. eigenvalues -- 1.85102 1.91654 1.92836 1.94646 1.99881 Alpha virt. eigenvalues -- 2.11091 2.19004 2.20542 2.23463 2.31360 Alpha virt. eigenvalues -- 2.33302 2.48765 2.50210 2.61078 2.80178 Alpha virt. eigenvalues -- 2.90211 4.11169 4.17667 4.26678 4.49242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991776 0.367370 -0.027565 -0.035998 -0.035998 0.388113 2 C 0.367370 5.066738 0.372235 0.378812 0.378812 -0.033245 3 H -0.027565 0.372235 0.574243 -0.030759 -0.030759 0.003605 4 H -0.035998 0.378812 -0.030759 0.574025 -0.033147 -0.003126 5 H -0.035998 0.378812 -0.030759 -0.033147 0.574025 -0.003126 6 C 0.388113 -0.033245 0.003605 -0.003126 -0.003126 4.782748 7 C -0.039487 0.003258 -0.000154 0.000213 0.000213 0.677987 8 H -0.010378 0.000148 0.000001 0.000006 0.000006 -0.038337 9 H 0.004786 -0.000171 0.000002 -0.000002 -0.000002 -0.020869 10 H -0.064143 -0.003551 0.000119 0.002275 0.002275 0.373900 11 H 0.374529 -0.038295 -0.002607 0.005146 -0.004620 -0.037307 12 H 0.374529 -0.038295 -0.002607 -0.004620 0.005146 -0.037307 7 8 9 10 11 12 1 C -0.039487 -0.010378 0.004786 -0.064143 0.374529 0.374529 2 C 0.003258 0.000148 -0.000171 -0.003551 -0.038295 -0.038295 3 H -0.000154 0.000001 0.000002 0.000119 -0.002607 -0.002607 4 H 0.000213 0.000006 -0.000002 0.002275 0.005146 -0.004620 5 H 0.000213 0.000006 -0.000002 0.002275 -0.004620 0.005146 6 C 0.677987 -0.038337 -0.020869 0.373900 -0.037307 -0.037307 7 C 5.023035 0.370457 0.363566 -0.046005 -0.006286 -0.006286 8 H 0.370457 0.580829 -0.044486 0.006123 0.002083 0.002083 9 H 0.363566 -0.044486 0.569043 -0.008547 -0.000092 -0.000092 10 H -0.046005 0.006123 -0.008547 0.605348 0.003956 0.003956 11 H -0.006286 0.002083 -0.000092 0.003956 0.587698 -0.036044 12 H -0.006286 0.002083 -0.000092 0.003956 -0.036044 0.587698 Mulliken charges: 1 1 C -0.287532 2 C -0.453817 3 H 0.144247 4 H 0.147175 5 H 0.147175 6 C -0.053039 7 C -0.340510 8 H 0.131464 9 H 0.136864 10 H 0.124293 11 H 0.151840 12 H 0.151840 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016147 2 C -0.015220 6 C 0.071254 7 C -0.072182 APT charges: 1 1 C 0.138778 2 C 0.105434 3 H -0.034378 4 H -0.027514 5 H -0.027514 6 C 0.051207 7 C -0.105345 8 H 0.014769 9 H 0.010591 10 H -0.007254 11 H -0.059386 12 H -0.059386 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020005 2 C 0.016028 6 C 0.043952 7 C -0.079985 Electronic spatial extent (au): = 382.6179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1725 Y= 0.3004 Z= 0.0000 Tot= 0.3464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9033 YY= -25.5784 ZZ= -27.6916 XY= 0.3898 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4878 YY= 0.8127 ZZ= -1.3005 XY= 0.3898 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7709 YYY= -1.8625 ZZZ= 0.0000 XYY= 0.5536 XXY= -0.8609 XXZ= 0.0000 XZZ= -1.7782 YZZ= 2.2634 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.2248 YYYY= -216.5495 ZZZZ= -42.0757 XXXY= 82.1074 XXXZ= -0.0000 YYYX= 75.8277 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -79.2842 XXZZ= -50.2571 YYZZ= -48.0330 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 29.7823 N-N= 1.162241991680D+02 E-N=-5.953665738500D+02 KE= 1.555959776936D+02 Symmetry A' KE= 1.495467486706D+02 Symmetry A" KE= 6.049229022978D+00 Exact polarizability: 50.994 -8.322 46.312 -0.000 -0.000 28.500 Approx polarizability: 69.893 -9.301 58.703 -0.000 -0.000 39.257 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 --- -129.2423 -8.4813 -5.4348 -3.1629 0.0002 0.0005 Low frequencies --- 0.0007 248.4802 279.3919 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4651023 0.6079370 3.1311839 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 -- -129.2423 248.4801 279.3918 Red. masses -- 1.9076 1.0714 2.2163 Frc consts -- 0.0188 0.0390 0.1019 IR Inten -- 0.3625 0.0125 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.12 -0.00 -0.00 -0.07 0.08 0.17 -0.00 2 6 -0.00 0.00 -0.12 0.00 0.00 0.01 -0.00 -0.17 -0.00 3 1 0.00 0.00 -0.14 0.00 0.00 0.59 -0.32 -0.21 0.00 4 1 0.13 0.00 -0.20 0.05 0.47 -0.23 0.12 -0.32 0.00 5 1 -0.13 -0.00 -0.20 -0.05 -0.47 -0.23 0.12 -0.32 -0.00 6 6 -0.00 -0.00 0.17 -0.00 -0.00 0.02 0.05 0.17 0.00 7 6 0.00 0.00 -0.16 0.00 0.00 0.02 -0.09 -0.11 -0.00 8 1 0.00 0.00 -0.55 -0.00 0.00 -0.10 0.08 -0.37 -0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.14 -0.40 -0.14 0.00 10 1 0.00 -0.00 0.58 0.00 -0.00 0.15 -0.04 0.29 0.00 11 1 -0.17 -0.01 0.21 0.04 0.03 -0.11 0.02 0.21 0.01 12 1 0.17 0.01 0.21 -0.04 -0.03 -0.11 0.02 0.21 -0.01 4 5 6 A' A" A" Frequencies -- 461.4418 565.1406 799.3619 Red. masses -- 2.7298 1.2973 1.1938 Frc consts -- 0.3425 0.2441 0.4495 IR Inten -- 1.3483 11.2857 0.1441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.10 2 6 -0.17 0.13 0.00 0.00 -0.00 0.02 0.00 -0.00 0.04 3 1 0.04 0.16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.20 4 1 -0.25 0.24 -0.01 -0.09 -0.04 0.09 0.42 -0.06 -0.17 5 1 -0.25 0.24 0.01 0.09 0.04 0.09 -0.42 0.06 -0.17 6 6 0.20 0.02 -0.00 -0.00 0.00 -0.15 0.00 0.00 -0.08 7 6 0.14 -0.18 0.00 -0.00 -0.00 0.05 -0.00 0.00 -0.00 8 1 0.33 -0.49 -0.00 -0.00 0.00 -0.35 0.00 -0.00 -0.12 9 1 -0.20 -0.22 0.00 0.00 -0.00 0.64 -0.00 0.00 0.28 10 1 0.23 -0.03 0.00 -0.00 0.00 0.33 0.00 0.00 0.07 11 1 -0.17 0.10 -0.01 -0.16 -0.27 0.22 0.41 0.10 -0.19 12 1 -0.17 0.10 0.01 0.16 0.27 0.22 -0.41 -0.10 -0.19 7 8 9 A' A" A' Frequencies -- 855.7275 932.1819 1008.5816 Red. masses -- 2.0383 1.3515 1.2520 Frc consts -- 0.8794 0.6919 0.7504 IR Inten -- 1.1488 33.3214 1.2310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 -0.00 0.00 -0.00 0.01 -0.03 0.06 -0.00 2 6 0.10 -0.10 0.00 -0.00 -0.00 -0.01 0.04 -0.09 0.00 3 1 0.60 -0.03 0.00 0.00 0.00 0.03 0.51 -0.02 -0.00 4 1 -0.06 0.16 -0.02 -0.05 0.01 0.02 -0.11 0.18 -0.04 5 1 -0.06 0.16 0.02 0.05 -0.01 0.02 -0.11 0.18 0.04 6 6 0.03 0.16 -0.00 0.00 0.00 0.05 0.02 0.01 0.00 7 6 -0.04 0.11 0.00 -0.00 0.00 -0.17 -0.02 -0.09 0.00 8 1 0.20 -0.28 -0.00 -0.00 0.00 0.66 -0.25 0.29 -0.00 9 1 -0.55 0.06 -0.00 -0.00 0.00 0.72 0.43 -0.04 0.00 10 1 0.11 0.05 0.00 -0.00 0.00 -0.07 -0.15 0.23 -0.00 11 1 -0.13 -0.09 -0.01 -0.04 0.05 0.00 -0.21 0.25 0.00 12 1 -0.13 -0.09 0.01 0.04 -0.05 0.00 -0.21 0.25 -0.00 10 11 12 A" A' A" Frequencies -- 1027.6534 1059.2315 1112.8119 Red. masses -- 1.0618 2.7135 1.5050 Frc consts -- 0.6607 1.7937 1.0981 IR Inten -- 12.0360 0.8286 0.7589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.27 -0.13 -0.00 0.00 0.00 0.16 2 6 -0.00 -0.00 0.01 -0.23 -0.04 0.00 -0.00 -0.00 -0.10 3 1 0.00 -0.00 -0.02 0.12 0.02 -0.00 0.00 -0.00 0.21 4 1 0.05 -0.01 -0.01 -0.40 0.21 -0.02 -0.37 0.04 0.11 5 1 -0.05 0.01 -0.01 -0.40 0.21 0.02 0.37 -0.04 0.11 6 6 0.00 0.00 -0.07 0.04 0.09 0.00 -0.00 -0.00 -0.11 7 6 -0.00 -0.00 -0.00 -0.05 0.01 0.00 0.00 -0.00 0.02 8 1 -0.00 0.00 0.53 -0.13 0.15 -0.00 -0.00 0.00 -0.06 9 1 0.00 -0.00 -0.34 0.05 0.03 -0.00 0.00 -0.00 0.04 10 1 -0.00 0.00 0.76 -0.15 0.37 -0.00 -0.00 -0.00 0.16 11 1 0.03 -0.07 0.01 0.29 -0.15 -0.00 -0.01 0.52 -0.11 12 1 -0.03 0.07 0.01 0.29 -0.15 0.00 0.01 -0.52 -0.11 13 14 15 A' A" A' Frequencies -- 1188.8411 1302.5275 1339.0342 Red. masses -- 1.9816 1.1679 1.2661 Frc consts -- 1.6501 1.1675 1.3376 IR Inten -- 2.9562 0.0151 5.5798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.15 0.00 -0.00 0.00 0.05 0.03 -0.07 0.00 2 6 0.04 0.09 -0.00 0.00 -0.00 -0.10 0.02 0.03 -0.00 3 1 -0.34 0.03 0.00 0.00 -0.00 0.16 -0.14 0.01 0.00 4 1 0.19 -0.22 0.05 -0.29 -0.00 0.06 -0.01 -0.03 0.04 5 1 0.19 -0.22 -0.05 0.29 0.00 0.06 -0.01 -0.03 -0.04 6 6 0.09 0.16 -0.00 -0.00 0.00 0.04 -0.06 -0.07 0.00 7 6 -0.03 -0.09 0.00 0.00 0.00 -0.00 0.09 0.04 -0.00 8 1 -0.25 0.28 -0.00 0.00 -0.00 0.01 0.26 -0.23 0.00 9 1 0.36 -0.04 -0.00 0.00 -0.00 -0.01 -0.07 0.02 0.00 10 1 -0.12 0.46 -0.00 0.00 -0.00 -0.02 -0.54 0.61 0.00 11 1 0.02 -0.24 -0.03 0.48 -0.40 -0.01 -0.21 0.20 -0.00 12 1 0.02 -0.24 0.03 -0.48 0.40 -0.01 -0.21 0.20 0.00 16 17 18 A' A' A' Frequencies -- 1362.4428 1442.7170 1472.8523 Red. masses -- 1.3683 1.2403 1.2173 Frc consts -- 1.4964 1.5210 1.5559 IR Inten -- 8.6513 1.9511 3.1018 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 0.00 0.02 -0.02 0.00 0.04 -0.05 -0.00 2 6 0.01 0.06 -0.00 -0.14 0.04 -0.00 0.00 0.01 0.00 3 1 -0.21 0.03 0.00 0.56 0.12 0.00 -0.02 0.01 -0.00 4 1 -0.01 -0.09 0.07 0.47 -0.26 -0.19 -0.04 -0.04 0.05 5 1 -0.01 -0.09 -0.07 0.47 -0.26 0.19 -0.04 -0.04 -0.05 6 6 0.06 -0.01 0.00 -0.01 -0.01 0.00 -0.08 0.08 -0.00 7 6 -0.07 0.01 -0.00 0.00 0.01 0.00 -0.04 -0.00 -0.00 8 1 -0.23 0.24 0.00 0.02 -0.02 0.00 0.31 -0.52 0.00 9 1 -0.22 0.00 0.00 -0.01 0.00 -0.00 0.70 0.06 0.00 10 1 0.25 -0.27 0.00 -0.02 0.01 -0.00 0.15 -0.24 -0.00 11 1 -0.37 0.41 -0.01 -0.03 0.06 -0.01 -0.09 0.09 -0.00 12 1 -0.37 0.41 0.01 -0.03 0.06 0.01 -0.09 0.09 0.00 19 20 21 A' A" A' Frequencies -- 1508.7321 1530.2333 1535.9569 Red. masses -- 1.0716 1.0398 1.0545 Frc consts -- 1.4371 1.4345 1.4658 IR Inten -- 0.9325 4.9874 3.5456 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.00 2 6 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.05 -0.00 3 1 -0.07 -0.01 -0.00 0.00 0.00 0.71 -0.37 -0.08 0.00 4 1 0.08 0.09 -0.08 0.22 -0.44 0.05 0.29 0.42 -0.38 5 1 0.08 0.09 0.08 -0.22 0.44 0.05 0.29 0.42 0.38 6 6 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 9 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 0.00 10 1 0.01 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 11 1 -0.41 -0.35 0.43 -0.04 0.01 -0.00 0.04 0.10 -0.10 12 1 -0.41 -0.35 -0.43 0.04 -0.01 -0.00 0.04 0.10 0.10 22 23 24 A' A' A' Frequencies -- 1727.2930 3029.2451 3045.7243 Red. masses -- 4.5220 1.0602 1.0359 Frc consts -- 7.9491 5.7319 5.6615 IR Inten -- 5.0588 19.7454 29.5787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.05 -0.05 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.01 -0.00 0.00 0.01 0.00 -0.05 0.00 0.00 3 1 0.00 0.01 -0.00 0.00 -0.05 0.00 0.05 -0.49 0.00 4 1 0.02 -0.01 -0.00 -0.02 -0.02 -0.04 0.27 0.23 0.50 5 1 0.02 -0.01 0.00 -0.02 -0.02 0.04 0.27 0.23 -0.50 6 6 0.34 -0.24 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.34 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.07 -0.53 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 9 1 0.37 0.29 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 10 1 -0.06 0.39 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 11 1 0.03 -0.05 0.00 0.30 0.28 0.57 0.01 0.01 0.02 12 1 0.03 -0.05 -0.00 0.30 0.28 -0.57 0.01 0.01 -0.02 25 26 27 A" A" A' Frequencies -- 3053.8482 3109.8658 3118.2336 Red. masses -- 1.1025 1.1029 1.1017 Frc consts -- 6.0577 6.2846 6.3113 IR Inten -- 15.0630 46.1745 31.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.02 -0.00 -0.00 -0.09 -0.02 -0.09 0.00 3 1 -0.00 0.00 0.01 -0.00 0.00 -0.02 -0.11 0.85 0.00 4 1 -0.07 -0.06 -0.12 0.32 0.26 0.55 0.15 0.11 0.28 5 1 0.07 0.06 -0.12 -0.32 -0.26 0.55 0.15 0.11 -0.28 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.10 -0.07 0.00 11 1 0.31 0.29 0.54 0.07 0.06 0.12 0.02 0.02 0.04 12 1 -0.31 -0.29 0.54 -0.07 -0.06 0.12 0.02 0.02 -0.04 28 29 30 A' A' A' Frequencies -- 3136.6724 3152.4453 3231.0806 Red. masses -- 1.0825 1.0677 1.1150 Frc consts -- 6.2753 6.2518 6.8584 IR Inten -- 26.4757 7.2768 22.0265 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 0.00 0.00 -0.00 2 6 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 1 -0.01 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.02 0.05 -0.00 -0.00 -0.01 0.00 0.00 0.00 5 1 0.03 0.02 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.00 6 6 -0.07 -0.05 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 7 6 -0.01 0.01 -0.00 -0.07 0.01 -0.00 -0.03 -0.09 -0.00 8 1 0.13 0.09 -0.00 0.67 0.43 0.00 0.49 0.30 0.00 9 1 0.02 -0.25 0.00 0.04 -0.54 0.00 -0.09 0.80 0.00 10 1 0.76 0.55 0.00 -0.21 -0.15 -0.00 0.09 0.07 0.00 11 1 0.01 0.01 0.02 0.00 0.01 0.01 -0.00 0.00 0.00 12 1 0.01 0.01 -0.02 0.00 0.01 -0.01 -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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 61.708257 456.308268 495.700174 X 0.728021 0.685555 0.000000 Y -0.685555 0.728021 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.40360 0.18981 0.17473 Rotational constants (GHZ): 29.24635 3.95509 3.64079 1 imaginary frequencies ignored. Zero-point vibrational energy 284937.0 (Joules/Mol) 68.10158 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 357.51 401.98 663.91 813.11 1150.10 (Kelvin) 1231.20 1341.20 1451.12 1478.56 1524.00 1601.09 1710.48 1874.05 1926.57 1960.25 2075.75 2119.11 2170.73 2201.66 2209.90 2485.19 4358.41 4382.12 4393.81 4474.40 4486.44 4512.97 4535.67 4648.80 Zero-point correction= 0.108527 (Hartree/Particle) Thermal correction to Energy= 0.113115 Thermal correction to Enthalpy= 0.114059 Thermal correction to Gibbs Free Energy= 0.081902 Sum of electronic and zero-point Energies= -157.109131 Sum of electronic and thermal Energies= -157.104543 Sum of electronic and thermal Enthalpies= -157.103599 Sum of electronic and thermal Free Energies= -157.135756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.980 15.878 67.679 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 24.149 Vibrational 69.203 9.917 5.537 Vibration 1 0.662 1.765 1.741 Vibration 2 0.680 1.712 1.537 Vibration 3 0.819 1.336 0.762 Vibration 4 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.212670D-37 -37.672293 -86.743660 Total V=0 0.176407D+13 12.246516 28.198645 Vib (Bot) 0.304781D-49 -49.516013 -114.014832 Vib (Bot) 1 0.786025D+00 -0.104563 -0.240766 Vib (Bot) 2 0.688364D+00 -0.162182 -0.373438 Vib (Bot) 3 0.368161D+00 -0.433962 -0.999235 Vib (Bot) 4 0.273637D+00 -0.562826 -1.295954 Vib (V=0) 0.252811D+01 0.402796 0.927472 Vib (V=0) 1 0.143158D+01 0.155815 0.358777 Vib (V=0) 2 0.135079D+01 0.130588 0.300690 Vib (V=0) 3 0.112092D+01 0.049575 0.114150 Vib (V=0) 4 0.106998D+01 0.029376 0.067640 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.422918D+05 4.626256 10.652348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034617 -0.000000000 -0.000025929 2 6 0.000006547 0.000000000 0.000057743 3 1 -0.000000625 -0.000000000 -0.000003806 4 1 0.000001214 -0.000000688 -0.000018422 5 1 0.000001214 0.000000688 -0.000018422 6 6 -0.000011817 0.000000000 0.000021844 7 6 0.000016020 -0.000000000 -0.000036586 8 1 -0.000015722 0.000000000 0.000001743 9 1 -0.000009091 0.000000000 0.000011107 10 1 -0.000008509 -0.000000000 -0.000013080 11 1 -0.000006924 0.000003516 0.000011904 12 1 -0.000006924 -0.000003516 0.000011904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057743 RMS 0.000016039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032715 RMS 0.000011968 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 --- -0.00259 0.00262 0.01922 0.03122 0.03866 Eigenvalues --- 0.04041 0.04444 0.04770 0.04791 0.08104 Eigenvalues --- 0.10852 0.11163 0.11280 0.12642 0.12853 Eigenvalues --- 0.13895 0.15885 0.16554 0.21338 0.29484 Eigenvalues --- 0.31147 0.32457 0.33555 0.33699 0.33810 Eigenvalues --- 0.34689 0.34964 0.35732 0.36350 0.64022 Eigenvalue 1 is -2.59D-03 should be greater than 0.000000 Eigenvector: D15 D13 D11 D14 D12 1 -0.41783 -0.41783 -0.40830 -0.40396 -0.40396 D10 D16 D17 D18 D19 1 -0.39442 -0.02892 -0.02726 -0.01472 -0.01306 Angle between quadratic step and forces= 29.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023474 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89653 0.00002 0.00000 0.00011 0.00011 2.89665 R2 2.86521 0.00003 0.00000 0.00008 0.00008 2.86529 R3 2.07663 -0.00001 0.00000 -0.00004 -0.00004 2.07659 R4 2.07663 -0.00001 0.00000 -0.00004 -0.00004 2.07659 R5 2.06994 -0.00000 0.00000 -0.00001 -0.00001 2.06993 R6 2.07240 -0.00001 0.00000 -0.00003 -0.00003 2.07237 R7 2.07240 -0.00001 0.00000 -0.00003 -0.00003 2.07237 R8 2.51952 0.00003 0.00000 0.00005 0.00005 2.51956 R9 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 R10 2.05784 -0.00001 0.00000 -0.00004 -0.00004 2.05779 R11 2.05352 0.00001 0.00000 0.00002 0.00002 2.05354 A1 1.97560 -0.00001 0.00000 -0.00010 -0.00010 1.97550 A2 1.90857 -0.00000 0.00000 -0.00004 -0.00004 1.90854 A3 1.90857 -0.00000 0.00000 -0.00004 -0.00004 1.90854 A4 1.91092 0.00000 0.00000 0.00003 0.00003 1.91096 A5 1.91092 0.00000 0.00000 0.00003 0.00003 1.91096 A6 1.84466 0.00000 0.00000 0.00012 0.00012 1.84478 A7 1.94240 0.00000 0.00000 0.00001 0.00001 1.94241 A8 1.93969 -0.00002 0.00000 -0.00016 -0.00016 1.93953 A9 1.93969 -0.00002 0.00000 -0.00016 -0.00016 1.93953 A10 1.88071 0.00001 0.00000 0.00010 0.00010 1.88080 A11 1.88071 0.00001 0.00000 0.00010 0.00010 1.88080 A12 1.87782 0.00002 0.00000 0.00012 0.00012 1.87794 A13 2.18829 0.00003 0.00000 0.00019 0.00019 2.18848 A14 2.02496 0.00000 0.00000 0.00004 0.00004 2.02500 A15 2.06993 -0.00003 0.00000 -0.00023 -0.00023 2.06971 A16 2.12801 0.00002 0.00000 0.00022 0.00022 2.12823 A17 2.12442 -0.00003 0.00000 -0.00025 -0.00025 2.12418 A18 2.03075 0.00000 0.00000 0.00003 0.00003 2.03078 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04538 0.00000 0.00000 0.00003 0.00003 -1.04535 D3 1.04538 -0.00000 0.00000 -0.00003 -0.00003 1.04535 D4 1.00608 0.00000 0.00000 0.00005 0.00005 1.00614 D5 3.10230 0.00000 0.00000 0.00008 0.00008 3.10238 D6 -1.09013 -0.00000 0.00000 0.00002 0.00002 -1.09011 D7 -1.00608 -0.00000 0.00000 -0.00005 -0.00005 -1.00614 D8 1.09013 0.00000 0.00000 -0.00002 -0.00002 1.09011 D9 -3.10230 -0.00000 0.00000 -0.00008 -0.00008 -3.10238 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.00740 -0.00001 0.00000 -0.00009 -0.00009 -1.00749 D13 2.13420 -0.00001 0.00000 -0.00009 -0.00009 2.13411 D14 1.00740 0.00001 0.00000 0.00009 0.00009 1.00749 D15 -2.13420 0.00001 0.00000 0.00009 0.00009 -2.13411 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.275042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5162 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0967 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3333 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0915 -DE/DX = 0.0 ! ! R10 R(7,8) 1.089 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1938 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.3531 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.3531 -DE/DX = 0.0 ! ! A4 A(6,1,11) 109.4879 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.4879 -DE/DX = 0.0 ! ! A6 A(11,1,12) 105.691 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2912 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.136 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.136 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7565 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7565 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5912 -DE/DX = 0.0 ! ! A13 A(1,6,7) 125.3799 -DE/DX = 0.0 ! ! A14 A(1,6,10) 116.0217 -DE/DX = 0.0 ! ! A15 A(7,6,10) 118.5984 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.926 -DE/DX = 0.0 ! ! A17 A(6,7,9) 121.7206 -DE/DX = 0.0 ! ! A18 A(8,7,9) 116.3534 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.8957 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.8957 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 57.6444 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 177.7487 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -62.46 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -57.6444 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 62.46 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -177.7487 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -180.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 0.0 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -57.7195 -DE/DX = 0.0 ! ! D13 D(11,1,6,10) 122.2805 -DE/DX = 0.0 ! ! D14 D(12,1,6,7) 57.7195 -DE/DX = 0.0 ! ! D15 D(12,1,6,10) -122.2805 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D18 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,6,7,9) 0.0 -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 0.136280D+00 0.346390D+00 0.115543D+01 x 0.100447D+00 0.255310D+00 0.851622D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.921019D-01 0.234100D+00 0.780872D+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 0.419353D+02 0.621416D+01 0.691419D+01 aniso 0.251067D+02 0.372044D+01 0.413954D+01 xx 0.429804D+02 0.636904D+01 0.708651D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.285002D+02 0.422329D+01 0.469905D+01 zx 0.652416D+01 0.966780D+00 0.107569D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.543252D+02 0.805016D+01 0.895701D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05903816 -0.00000001 0.01338764 6 -2.16581189 0.00000000 2.00120219 1 -1.38890105 -0.00000001 3.91981241 1 -3.37470545 1.67225252 1.80884760 1 -3.37470548 -1.67225250 1.80884760 6 -1.04567039 -0.00000001 -2.67658815 6 0.38060346 -0.00000002 -4.75353664 1 2.43640081 -0.00000003 -4.66190915 1 -0.44813337 -0.00000001 -6.63240715 1 -3.09750283 0.00000001 -2.88788525 1 1.16109760 -1.65509567 0.30377513 1 1.16109763 1.65509562 0.30377513 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.136280D+00 0.346390D+00 0.115543D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.136280D+00 0.346390D+00 0.115543D+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 0.419353D+02 0.621416D+01 0.691419D+01 aniso 0.251067D+02 0.372044D+01 0.413954D+01 xx 0.426438D+02 0.631916D+01 0.703102D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.285002D+02 0.422329D+01 0.469905D+01 zx -0.621557D+01 -0.921052D+00 -0.102481D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.546617D+02 0.810003D+01 0.901250D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C4H8\JZHOU\21-Apr-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C4 H8\\0,1\C,-0.0158923132,-0.0000000077,0.0278148196\C,0.0059747542,0.00 00000092,1.5604379776\H,1.0321489966,0.000000011,1.9435726947\H,-0.501 3899408,0.884917936,1.9631568608\H,-0.5013899452,-0.8849179061,1.96315 68805\C,-1.4179295194,-0.0000000107,-0.5493865446\C,-1.7179308407,-0.0 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EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 51.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 51.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 21 20:13:53 2020.