Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/335214/Gau-3489.inp" -scrdir="/scratch/webmo-13362/335214/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3490. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Feb-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------- 2-Pentanone ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 O 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.275 B13 1.09 B14 1.09 B15 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 109.47122 A13 109.47122 A14 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. D6 -60. D7 60. D8 60. D9 -60. D10 -180. D11 180. D12 -60. D13 60. 12 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(1,14) 1.09 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,11) 1.09 estimate D2E/DX2 ! ! R9 R(3,12) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.54 estimate D2E/DX2 ! ! R11 R(4,9) 1.09 estimate D2E/DX2 ! ! R12 R(4,10) 1.09 estimate D2E/DX2 ! ! R13 R(5,6) 1.09 estimate D2E/DX2 ! ! R14 R(5,7) 1.09 estimate D2E/DX2 ! ! R15 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A15 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A17 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A18 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A19 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A20 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A21 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A23 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A24 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A25 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A26 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(15,1,2,13) 120.0 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,13) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D10 D(13,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(13,2,3,11) 120.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) -120.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D15 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D16 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D17 D(11,3,4,9) 180.0 estimate D2E/DX2 ! ! D18 D(11,3,4,10) -60.0 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -60.0 estimate D2E/DX2 ! ! D20 D(12,3,4,9) 60.0 estimate D2E/DX2 ! ! D21 D(12,3,4,10) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D24 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D26 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D27 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D29 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D30 D(10,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 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 6 0 1.333679 0.000000 2.310000 4 6 0 1.052276 0.000000 3.824071 5 6 0 2.385955 0.000000 4.594071 6 1 0 2.186780 0.000000 5.665719 7 1 0 2.957526 -0.889981 4.330747 8 1 0 2.957526 0.889981 4.330747 9 1 0 0.480705 0.889981 4.087395 10 1 0 0.480705 -0.889981 4.087395 11 1 0 1.905250 -0.889981 2.046676 12 1 0 1.905250 0.889981 2.046676 13 8 0 -1.104182 0.000000 2.177500 14 1 0 -1.027662 0.000000 -0.363333 15 1 0 0.513831 0.889981 -0.363333 16 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 C 2.667358 1.540000 0.000000 4 C 3.966208 2.514809 1.540000 0.000000 5 C 5.176705 3.875582 2.514809 1.540000 0.000000 6 H 6.073087 4.669429 3.462461 2.163046 1.090000 7 H 5.319248 4.162607 2.740870 2.163046 1.090000 8 H 5.319248 4.162607 2.740870 2.163046 1.090000 9 H 4.210694 2.740870 2.163046 1.090000 2.163046 10 H 4.210694 2.740870 2.163046 1.090000 2.163046 11 H 2.934438 2.163046 1.090000 2.163046 2.740870 12 H 2.934438 2.163046 1.090000 2.163046 2.740870 13 O 2.441460 1.275000 2.441460 2.713210 4.245100 14 H 1.090000 2.163046 3.566881 4.675521 6.019023 15 H 1.090000 2.163046 2.934438 4.314667 5.373339 16 H 1.090000 2.163046 2.934438 4.314667 5.373339 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 H 3.737486 2.514809 3.080996 3.059760 2.488748 12 H 3.737486 3.080996 2.514809 2.488748 3.059760 13 O 4.795634 4.682523 4.682523 2.636595 2.636595 14 H 6.832431 6.221590 6.221590 4.782909 4.782909 15 H 6.319834 5.583396 5.292073 4.450852 4.793574 16 H 6.319834 5.292073 5.583396 4.793574 4.450852 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 O 3.140998 3.140998 0.000000 14 H 3.898998 3.898998 2.541985 0.000000 15 H 3.303401 2.782839 3.140998 1.779963 0.000000 16 H 2.782839 3.303401 3.140998 1.779963 1.779963 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 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 1.762202 1.803368 0.000000 2 6 0 0.428523 1.033368 0.000000 3 6 0 0.428523 -0.506632 0.000000 4 6 0 -1.023403 -1.019965 0.000000 5 6 0 -1.023403 -2.559965 0.000000 6 1 0 -2.051064 -2.923299 0.000000 7 1 0 -0.509572 -2.923299 -0.889981 8 1 0 -0.509572 -2.923299 0.889981 9 1 0 -1.537234 -0.656632 0.889981 10 1 0 -1.537234 -0.656632 -0.889981 11 1 0 0.942354 -0.869965 -0.889981 12 1 0 0.942354 -0.869965 0.889981 13 8 0 -0.675659 1.670868 0.000000 14 1 0 1.563027 2.875016 0.000000 15 1 0 2.333774 1.540044 0.889981 16 1 0 2.333774 1.540044 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2434252 1.7925199 1.5292623 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.1115903152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.79D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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") (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (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=28339234. 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) = -271.775952055 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13542 -10.28089 -10.19558 -10.19291 -10.17792 Alpha occ. eigenvalues -- -10.17178 -1.00374 -0.79322 -0.74549 -0.69235 Alpha occ. eigenvalues -- -0.59429 -0.52687 -0.48011 -0.45515 -0.43637 Alpha occ. eigenvalues -- -0.43215 -0.40856 -0.39740 -0.38451 -0.33976 Alpha occ. eigenvalues -- -0.33847 -0.33309 -0.33248 -0.24221 Alpha virt. eigenvalues -- -0.02263 0.08296 0.10867 0.13979 0.14352 Alpha virt. eigenvalues -- 0.15322 0.16631 0.16750 0.18331 0.19519 Alpha virt. eigenvalues -- 0.20299 0.20608 0.22092 0.25056 0.30446 Alpha virt. eigenvalues -- 0.33800 0.49093 0.52104 0.54394 0.54934 Alpha virt. eigenvalues -- 0.55321 0.57816 0.58207 0.63330 0.64713 Alpha virt. eigenvalues -- 0.68790 0.69997 0.70933 0.76395 0.81210 Alpha virt. eigenvalues -- 0.81459 0.85982 0.87748 0.88530 0.89424 Alpha virt. eigenvalues -- 0.89939 0.91668 0.92862 0.95269 0.95486 Alpha virt. eigenvalues -- 0.96217 0.97941 0.99396 1.08589 1.08673 Alpha virt. eigenvalues -- 1.15796 1.35151 1.38617 1.41761 1.43887 Alpha virt. eigenvalues -- 1.49606 1.58361 1.65078 1.75779 1.76421 Alpha virt. eigenvalues -- 1.77348 1.84053 1.88196 1.89795 1.91856 Alpha virt. eigenvalues -- 1.94564 1.96165 2.01426 2.01613 2.08878 Alpha virt. eigenvalues -- 2.10576 2.20811 2.21904 2.29058 2.30946 Alpha virt. eigenvalues -- 2.33559 2.33871 2.42136 2.51245 2.53988 Alpha virt. eigenvalues -- 2.56734 2.60652 2.77654 2.92102 2.94343 Alpha virt. eigenvalues -- 3.91595 4.07082 4.20005 4.31410 4.39150 Alpha virt. eigenvalues -- 4.53660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311150 0.331878 -0.120379 0.005069 -0.000071 0.000002 2 C 0.331878 4.556463 0.282244 -0.029854 0.004880 -0.000095 3 C -0.120379 0.282244 5.327847 0.359795 -0.049018 0.004601 4 C 0.005069 -0.029854 0.359795 4.941790 0.347801 -0.030625 5 C -0.000071 0.004880 -0.049018 0.347801 5.101121 0.375651 6 H 0.000002 -0.000095 0.004601 -0.030625 0.375651 0.566764 7 H -0.000001 -0.000002 -0.006018 -0.033854 0.375545 -0.029197 8 H -0.000001 -0.000002 -0.006018 -0.033854 0.375545 -0.029197 9 H 0.000233 -0.002381 -0.040019 0.388079 -0.040279 -0.002472 10 H 0.000233 -0.002381 -0.040019 0.388079 -0.040279 -0.002472 11 H 0.001735 -0.023963 0.355328 -0.035108 -0.002874 -0.000032 12 H 0.001735 -0.023963 0.355328 -0.035108 -0.002874 -0.000032 13 O -0.071659 0.539675 -0.089684 0.006691 0.000884 0.000004 14 H 0.349907 -0.018133 0.005349 -0.000154 0.000001 0.000000 15 H 0.354578 -0.024563 0.003782 -0.000073 -0.000003 0.000000 16 H 0.354578 -0.024563 0.003782 -0.000073 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000001 0.000233 0.000233 0.001735 0.001735 2 C -0.000002 -0.000002 -0.002381 -0.002381 -0.023963 -0.023963 3 C -0.006018 -0.006018 -0.040019 -0.040019 0.355328 0.355328 4 C -0.033854 -0.033854 0.388079 0.388079 -0.035108 -0.035108 5 C 0.375545 0.375545 -0.040279 -0.040279 -0.002874 -0.002874 6 H -0.029197 -0.029197 -0.002472 -0.002472 -0.000032 -0.000032 7 H 0.580826 -0.031832 0.005107 -0.004190 0.005153 -0.000337 8 H -0.031832 0.580826 -0.004190 0.005107 -0.000337 0.005153 9 H 0.005107 -0.004190 0.568709 -0.030410 0.005262 -0.004539 10 H -0.004190 0.005107 -0.030410 0.568709 -0.004539 0.005262 11 H 0.005153 -0.000337 0.005262 -0.004539 0.569240 -0.030379 12 H -0.000337 0.005153 -0.004539 0.005262 -0.030379 0.569240 13 O -0.000008 -0.000008 0.004087 0.004087 0.001080 0.001080 14 H 0.000000 0.000000 0.000000 0.000000 -0.000102 -0.000102 15 H 0.000000 -0.000001 -0.000014 -0.000001 -0.000191 0.001098 16 H -0.000001 0.000000 -0.000001 -0.000014 0.001098 -0.000191 13 14 15 16 1 C -0.071659 0.349907 0.354578 0.354578 2 C 0.539675 -0.018133 -0.024563 -0.024563 3 C -0.089684 0.005349 0.003782 0.003782 4 C 0.006691 -0.000154 -0.000073 -0.000073 5 C 0.000884 0.000001 -0.000003 -0.000003 6 H 0.000004 0.000000 0.000000 0.000000 7 H -0.000008 0.000000 0.000000 -0.000001 8 H -0.000008 0.000000 -0.000001 0.000000 9 H 0.004087 0.000000 -0.000014 -0.000001 10 H 0.004087 0.000000 -0.000001 -0.000014 11 H 0.001080 -0.000102 -0.000191 0.001098 12 H 0.001080 -0.000102 0.001098 -0.000191 13 O 8.047955 0.006109 0.001310 0.001310 14 H 0.006109 0.517932 -0.022544 -0.022544 15 H 0.001310 -0.022544 0.544065 -0.025821 16 H 0.001310 -0.022544 -0.025821 0.544065 Mulliken charges: 1 1 C -0.518988 2 C 0.434761 3 C -0.346900 4 C -0.238601 5 C -0.446027 6 H 0.147101 7 H 0.138810 8 H 0.138810 9 H 0.152828 10 H 0.152828 11 H 0.158629 12 H 0.158629 13 O -0.452913 14 H 0.184279 15 H 0.168378 16 H 0.168378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002048 2 C 0.434761 3 C -0.029642 4 C 0.067054 5 C -0.021307 13 O -0.452913 Electronic spatial extent (au): = 815.4388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3660 Y= -1.4063 Z= 0.0000 Tot= 2.7524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3265 YY= -41.4830 ZZ= -36.5150 XY= 3.8961 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1150 YY= -3.0415 ZZ= 1.9265 XY= 3.8961 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7819 YYY= 7.3636 ZZZ= 0.0000 XYY= 6.6800 XXY= 1.6765 XXZ= 0.0000 XZZ= 0.6741 YZZ= 1.9804 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.0553 YYYY= -708.9048 ZZZZ= -62.0207 XXXY= -131.5064 XXXZ= 0.0000 YYYX= -127.5601 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -169.2127 XXZZ= -61.7972 YYZZ= -123.5167 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.9866 N-N= 2.341115903152D+02 E-N=-1.099685048145D+03 KE= 2.690083449240D+02 Symmetry A' KE= 2.574537586315D+02 Symmetry A" KE= 1.155458629259D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002988304 0.000000000 0.019717076 2 6 -0.060675461 -0.000000001 0.026363490 3 6 -0.030081434 0.000000000 0.008628029 4 6 0.020665282 0.000000000 -0.002920583 5 6 -0.014155328 0.000000000 -0.003531240 6 1 0.003813077 0.000000000 0.004149957 7 1 0.005426698 -0.002024202 0.001835359 8 1 0.005426698 0.002024202 0.001835359 9 1 -0.005040347 -0.000721040 0.000675858 10 1 -0.005040347 0.000721040 0.000675858 11 1 0.005091104 -0.001853265 -0.005626623 12 1 0.005091104 0.001853266 -0.005626623 13 8 0.065487061 0.000000001 -0.039986210 14 1 -0.001168199 0.000000000 0.000545887 15 1 0.004074198 0.001711487 -0.003367796 16 1 0.004074198 -0.001711487 -0.003367796 ------------------------------------------------------------------- Cartesian Forces: Max 0.065487061 RMS 0.016223207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076708033 RMS 0.009890816 Search for a local minimum. Step number 1 out of a maximum of 82 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 0.00237 0.00237 0.00237 Eigenvalues --- 0.03840 0.04356 0.04896 0.05410 0.05720 Eigenvalues --- 0.05720 0.07243 0.07243 0.07655 0.08669 Eigenvalues --- 0.11701 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21948 0.21983 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.74643 RFO step: Lambda=-1.38014723D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05235962 RMS(Int)= 0.00113649 Iteration 2 RMS(Cart)= 0.00212171 RMS(Int)= 0.00044264 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00044264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044264 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01352 0.00000 -0.04523 -0.04523 2.86495 R2 2.05980 0.00092 0.00000 0.00253 0.00253 2.06234 R3 2.05980 0.00444 0.00000 0.01227 0.01227 2.07208 R4 2.05980 0.00444 0.00000 0.01227 0.01227 2.07208 R5 2.91018 -0.00758 0.00000 -0.02537 -0.02537 2.88481 R6 2.40940 -0.07671 0.00000 -0.10090 -0.10090 2.30850 R7 2.91018 0.00066 0.00000 0.00219 0.00219 2.91237 R8 2.05980 0.00554 0.00000 0.01531 0.01531 2.07511 R9 2.05980 0.00554 0.00000 0.01531 0.01531 2.07511 R10 2.91018 0.00258 0.00000 0.00864 0.00864 2.91882 R11 2.05980 0.00222 0.00000 0.00613 0.00613 2.06593 R12 2.05980 0.00222 0.00000 0.00613 0.00613 2.06593 R13 2.05980 0.00339 0.00000 0.00935 0.00935 2.06915 R14 2.05980 0.00405 0.00000 0.01120 0.01120 2.07100 R15 2.05980 0.00405 0.00000 0.01120 0.01120 2.07100 A1 1.91063 -0.00154 0.00000 -0.00540 -0.00540 1.90523 A2 1.91063 0.00237 0.00000 0.01189 0.01189 1.92253 A3 1.91063 0.00237 0.00000 0.01189 0.01189 1.92253 A4 1.91063 0.00032 0.00000 0.00528 0.00527 1.91591 A5 1.91063 0.00032 0.00000 0.00528 0.00527 1.91591 A6 1.91063 -0.00384 0.00000 -0.02895 -0.02894 1.88169 A7 2.09440 -0.00742 0.00000 -0.02812 -0.02812 2.06627 A8 2.09440 0.00144 0.00000 0.00544 0.00544 2.09984 A9 2.09440 0.00598 0.00000 0.02268 0.02268 2.11708 A10 1.91063 0.01540 0.00000 0.07900 0.07811 1.98875 A11 1.91063 -0.00585 0.00000 -0.02722 -0.02892 1.88172 A12 1.91063 -0.00585 0.00000 -0.02722 -0.02892 1.88172 A13 1.91063 -0.00128 0.00000 0.01208 0.01218 1.92282 A14 1.91063 -0.00128 0.00000 0.01208 0.01218 1.92282 A15 1.91063 -0.00114 0.00000 -0.04872 -0.04959 1.86104 A16 1.91063 0.00734 0.00000 0.04220 0.04180 1.95243 A17 1.91063 -0.00236 0.00000 -0.00985 -0.01047 1.90016 A18 1.91063 -0.00236 0.00000 -0.00985 -0.01047 1.90016 A19 1.91063 -0.00069 0.00000 0.00869 0.00863 1.91927 A20 1.91063 -0.00069 0.00000 0.00869 0.00863 1.91927 A21 1.91063 -0.00124 0.00000 -0.03986 -0.04008 1.87056 A22 1.91063 0.00462 0.00000 0.02645 0.02609 1.93672 A23 1.91063 0.00467 0.00000 0.02693 0.02655 1.93719 A24 1.91063 0.00467 0.00000 0.02693 0.02655 1.93719 A25 1.91063 -0.00466 0.00000 -0.02692 -0.02727 1.88336 A26 1.91063 -0.00466 0.00000 -0.02692 -0.02727 1.88336 A27 1.91063 -0.00464 0.00000 -0.02646 -0.02682 1.88381 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00090 0.00000 0.01045 0.01045 -1.03675 D4 2.09440 0.00090 0.00000 0.01045 0.01045 2.10485 D5 1.04720 -0.00090 0.00000 -0.01045 -0.01045 1.03675 D6 -2.09440 -0.00090 0.00000 -0.01045 -0.01045 -2.10485 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00428 0.00000 0.04650 0.04563 -1.00157 D9 1.04720 -0.00428 0.00000 -0.04650 -0.04563 1.00157 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09440 0.00428 0.00000 0.04650 0.04563 2.14002 D12 -2.09440 -0.00428 0.00000 -0.04650 -0.04563 -2.14002 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00220 0.00000 0.03045 0.03030 -1.01690 D15 1.04720 -0.00220 0.00000 -0.03045 -0.03030 1.01690 D16 1.04720 -0.00148 0.00000 -0.02243 -0.02296 1.02424 D17 3.14159 0.00072 0.00000 0.00801 0.00734 -3.13425 D18 -1.04720 -0.00369 0.00000 -0.05288 -0.05326 -1.10046 D19 -1.04720 0.00148 0.00000 0.02243 0.02296 -1.02424 D20 1.04720 0.00369 0.00000 0.05288 0.05326 1.10046 D21 3.14159 -0.00072 0.00000 -0.00801 -0.00734 3.13425 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 -0.00002 0.00000 -0.00029 -0.00029 -1.04749 D24 1.04720 0.00002 0.00000 0.00029 0.00029 1.04749 D25 1.04720 -0.00118 0.00000 -0.01909 -0.01928 1.02792 D26 3.14159 -0.00120 0.00000 -0.01938 -0.01957 3.12203 D27 -1.04720 -0.00116 0.00000 -0.01881 -0.01898 -1.06618 D28 -1.04720 0.00118 0.00000 0.01909 0.01928 -1.02792 D29 1.04720 0.00116 0.00000 0.01881 0.01898 1.06618 D30 3.14159 0.00120 0.00000 0.01938 0.01957 -3.12203 Item Value Threshold Converged? Maximum Force 0.076708 0.000450 NO RMS Force 0.009891 0.000300 NO Maximum Displacement 0.160245 0.001800 NO RMS Displacement 0.051672 0.001200 NO Predicted change in Energy=-7.272206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018070 0.000000 0.013055 2 6 0 -0.054559 0.000000 1.527380 3 6 0 1.252123 0.000000 2.316697 4 6 0 1.059293 0.000000 3.845746 5 6 0 2.409499 0.000000 4.595840 6 1 0 2.255448 0.000000 5.679898 7 1 0 3.001027 -0.886254 4.339515 8 1 0 3.001027 0.886254 4.339515 9 1 0 0.475183 0.879804 4.128486 10 1 0 0.475183 -0.879804 4.128486 11 1 0 1.831026 -0.880602 2.008084 12 1 0 1.831026 0.880602 2.008084 13 8 0 -1.137486 0.000000 2.092702 14 1 0 -0.994463 0.000000 -0.394134 15 1 0 0.559536 0.886029 -0.339177 16 1 0 0.559536 -0.886029 -0.339177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516066 0.000000 3 C 2.613361 1.526577 0.000000 4 C 3.971607 2.572058 1.541160 0.000000 5 C 5.169222 3.935356 2.556171 1.544571 0.000000 6 H 6.092535 4.751793 3.509670 2.189727 1.094950 7 H 5.329329 4.246193 2.817074 2.190796 1.095927 8 H 5.329329 4.246193 2.817074 2.190796 1.095927 9 H 4.233177 2.796504 2.158767 1.093243 2.175788 10 H 4.233177 2.796504 2.158767 1.093243 2.175788 11 H 2.835915 2.135876 1.098103 2.178998 2.794024 12 H 2.835915 2.135876 1.098103 2.178998 2.794024 13 O 2.379126 1.221606 2.400085 2.810516 4.341290 14 H 1.091341 2.139074 3.520760 4.711103 6.040430 15 H 1.096495 2.155504 2.884162 4.306784 5.344324 16 H 1.096495 2.155504 2.884162 4.306784 5.344324 6 7 8 9 10 6 H 0.000000 7 H 1.771429 0.000000 8 H 1.771429 1.772509 0.000000 9 H 2.519976 3.089237 2.534653 0.000000 10 H 2.519976 2.534653 3.089237 1.759607 0.000000 11 H 3.799712 2.608545 3.150596 3.071392 2.516827 12 H 3.799712 3.150596 2.608545 2.516827 3.071392 13 O 4.937608 4.791754 4.791754 2.742111 2.742111 14 H 6.888816 6.257542 6.257542 4.836115 4.836115 15 H 6.315887 5.567049 5.277409 4.468464 4.804716 16 H 6.315887 5.277409 5.567049 4.804716 4.468464 11 12 13 14 15 11 H 0.000000 12 H 1.761204 0.000000 13 O 3.097529 3.097529 0.000000 14 H 3.811759 3.811759 2.490946 0.000000 15 H 3.201142 2.669523 3.094991 1.789688 0.000000 16 H 2.669523 3.201142 3.094991 1.789688 1.772059 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 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 2.481161 0.226432 0.000000 2 6 0 1.001730 0.557707 0.000000 3 6 0 0.000000 -0.594237 0.000000 4 6 0 -1.473320 -0.142015 0.000000 5 6 0 -2.443874 -1.343565 0.000000 6 1 0 -3.485448 -1.005869 0.000000 7 1 0 -2.292801 -1.970291 -0.886254 8 1 0 -2.292801 -1.970291 0.886254 9 1 0 -1.651689 0.481933 0.879804 10 1 0 -1.651689 0.481933 -0.879804 11 1 0 0.204751 -1.217492 -0.880602 12 1 0 0.204751 -1.217492 0.880602 13 8 0 0.630519 1.721546 0.000000 14 1 0 3.055976 1.154124 0.000000 15 1 0 2.735306 -0.367423 0.886029 16 1 0 2.735306 -0.367423 -0.886029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4427583 1.7611652 1.5120291 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.6663792938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.75D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/335214/Gau-3490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.939461 0.000000 0.000000 0.342657 Ang= 40.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=28339234. 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) = -271.783625287 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0098 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 0.002443485 0.000000000 0.001186958 2 6 -0.009891483 0.000000000 0.007088413 3 6 -0.004677918 0.000000000 0.004561563 4 6 0.009052166 0.000000000 -0.004115211 5 6 -0.006628745 0.000000000 -0.003381827 6 1 0.000115392 0.000000000 0.000346101 7 1 0.000795632 -0.000215079 0.000174703 8 1 0.000795632 0.000215079 0.000174703 9 1 -0.001890114 0.000060662 0.000912166 10 1 -0.001890114 -0.000060662 0.000912166 11 1 0.002546213 0.000238356 -0.001522119 12 1 0.002546213 -0.000238356 -0.001522119 13 8 0.004925248 0.000000000 -0.001305432 14 1 0.000135244 0.000000000 -0.000473052 15 1 0.000811575 -0.000488448 -0.001518507 16 1 0.000811575 0.000488448 -0.001518507 ------------------------------------------------------------------- Cartesian Forces: Max 0.009891483 RMS 0.002933657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006294785 RMS 0.001622050 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.67D-03 DEPred=-7.27D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 5.0454D-01 7.0290D-01 Trust test= 1.06D+00 RLast= 2.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03524 0.03779 0.04736 0.05121 0.05437 Eigenvalues --- 0.05442 0.07149 0.07180 0.08128 0.09437 Eigenvalues --- 0.12062 0.12929 0.15567 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16133 0.21859 0.22347 Eigenvalues --- 0.24304 0.25115 0.28109 0.28519 0.28519 Eigenvalues --- 0.30290 0.34520 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34907 0.73120 RFO step: Lambda=-8.05899343D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.08715. Iteration 1 RMS(Cart)= 0.01442679 RMS(Int)= 0.00012542 Iteration 2 RMS(Cart)= 0.00023782 RMS(Int)= 0.00004720 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004720 ClnCor: largest displacement from symmetrization is 2.58D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86495 0.00253 -0.00394 0.01161 0.00766 2.87261 R2 2.06234 0.00005 0.00022 0.00004 0.00027 2.06260 R3 2.07208 0.00050 0.00107 0.00102 0.00209 2.07417 R4 2.07208 0.00050 0.00107 0.00102 0.00209 2.07417 R5 2.88481 -0.00114 -0.00221 -0.00322 -0.00543 2.87938 R6 2.30850 -0.00497 -0.00879 -0.00341 -0.01221 2.29629 R7 2.91237 -0.00497 0.00019 -0.01899 -0.01880 2.89357 R8 2.07511 0.00158 0.00133 0.00427 0.00560 2.08072 R9 2.07511 0.00158 0.00133 0.00427 0.00560 2.08072 R10 2.91882 -0.00561 0.00075 -0.02171 -0.02095 2.89786 R11 2.06593 0.00130 0.00053 0.00377 0.00431 2.07024 R12 2.06593 0.00130 0.00053 0.00377 0.00431 2.07024 R13 2.06915 0.00033 0.00082 0.00063 0.00144 2.07060 R14 2.07100 0.00056 0.00098 0.00127 0.00225 2.07325 R15 2.07100 0.00056 0.00098 0.00127 0.00225 2.07325 A1 1.90523 0.00028 -0.00047 0.00359 0.00308 1.90831 A2 1.92253 0.00163 0.00104 0.00966 0.01067 1.93319 A3 1.92253 0.00163 0.00104 0.00966 0.01067 1.93319 A4 1.91591 -0.00072 0.00046 -0.00375 -0.00332 1.91258 A5 1.91591 -0.00072 0.00046 -0.00375 -0.00332 1.91258 A6 1.88169 -0.00212 -0.00252 -0.01563 -0.01818 1.86351 A7 2.06627 -0.00629 -0.00245 -0.02598 -0.02843 2.03784 A8 2.09984 0.00444 0.00047 0.01899 0.01946 2.11930 A9 2.11708 0.00185 0.00198 0.00700 0.00897 2.12605 A10 1.98875 -0.00161 0.00681 -0.00707 -0.00037 1.98838 A11 1.88172 0.00062 -0.00252 0.00666 0.00396 1.88568 A12 1.88172 0.00062 -0.00252 0.00666 0.00396 1.88568 A13 1.92282 0.00105 0.00106 0.00750 0.00856 1.93137 A14 1.92282 0.00105 0.00106 0.00750 0.00856 1.93137 A15 1.86104 -0.00179 -0.00432 -0.02253 -0.02691 1.83413 A16 1.95243 0.00032 0.00364 0.00342 0.00699 1.95942 A17 1.90016 0.00010 -0.00091 0.00317 0.00217 1.90234 A18 1.90016 0.00010 -0.00091 0.00317 0.00217 1.90234 A19 1.91927 0.00014 0.00075 0.00217 0.00289 1.92216 A20 1.91927 0.00014 0.00075 0.00217 0.00289 1.92216 A21 1.87056 -0.00084 -0.00349 -0.01488 -0.01838 1.85218 A22 1.93672 -0.00006 0.00227 -0.00200 0.00024 1.93697 A23 1.93719 0.00072 0.00231 0.00358 0.00586 1.94304 A24 1.93719 0.00072 0.00231 0.00358 0.00586 1.94304 A25 1.88336 -0.00037 -0.00238 -0.00128 -0.00369 1.87968 A26 1.88336 -0.00037 -0.00238 -0.00128 -0.00369 1.87968 A27 1.88381 -0.00071 -0.00234 -0.00289 -0.00528 1.87853 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03675 0.00030 0.00091 0.00364 0.00456 -1.03219 D4 2.10485 0.00030 0.00091 0.00364 0.00456 2.10940 D5 1.03675 -0.00030 -0.00091 -0.00364 -0.00456 1.03219 D6 -2.10485 -0.00030 -0.00091 -0.00364 -0.00456 -2.10940 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.00157 0.00073 0.00398 0.00977 0.01368 -0.98789 D9 1.00157 -0.00073 -0.00398 -0.00977 -0.01368 0.98789 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.14002 0.00073 0.00398 0.00977 0.01368 2.15370 D12 -2.14002 -0.00073 -0.00398 -0.00977 -0.01368 -2.15370 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.01690 0.00045 0.00264 0.00712 0.00976 -1.00714 D15 1.01690 -0.00045 -0.00264 -0.00712 -0.00976 1.00714 D16 1.02424 -0.00046 -0.00200 -0.00927 -0.01133 1.01291 D17 -3.13425 -0.00001 0.00064 -0.00215 -0.00157 -3.13583 D18 -1.10046 -0.00091 -0.00464 -0.01639 -0.02108 -1.12154 D19 -1.02424 0.00046 0.00200 0.00927 0.01133 -1.01291 D20 1.10046 0.00091 0.00464 0.01639 0.02108 1.12154 D21 3.13425 0.00001 -0.00064 0.00215 0.00157 3.13583 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04749 -0.00003 -0.00003 -0.00056 -0.00059 -1.04808 D24 1.04749 0.00003 0.00003 0.00056 0.00059 1.04808 D25 1.02792 -0.00043 -0.00168 -0.00779 -0.00950 1.01843 D26 3.12203 -0.00046 -0.00171 -0.00835 -0.01009 3.11194 D27 -1.06618 -0.00040 -0.00165 -0.00723 -0.00890 -1.07509 D28 -1.02792 0.00043 0.00168 0.00779 0.00950 -1.01843 D29 1.06618 0.00040 0.00165 0.00723 0.00890 1.07509 D30 -3.12203 0.00046 0.00171 0.00835 0.01009 -3.11194 Item Value Threshold Converged? Maximum Force 0.006295 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.035586 0.001800 NO RMS Displacement 0.014580 0.001200 NO Predicted change in Energy=-4.771427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027353 0.000000 0.028357 2 6 0 -0.073152 0.000000 1.545153 3 6 0 1.239034 0.000000 2.319648 4 6 0 1.062383 0.000000 3.840634 5 6 0 2.405002 0.000000 4.581539 6 1 0 2.254184 0.000000 5.666822 7 1 0 3.000874 -0.885510 4.327627 8 1 0 3.000874 0.885510 4.327627 9 1 0 0.471499 0.875624 4.130997 10 1 0 0.471499 -0.875624 4.130997 11 1 0 1.825624 -0.874049 1.996692 12 1 0 1.825624 0.874049 1.996692 13 8 0 -1.149666 0.000000 2.108800 14 1 0 -0.976398 0.000000 -0.400379 15 1 0 0.578367 0.881011 -0.325103 16 1 0 0.578367 -0.881011 -0.325103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520122 0.000000 3 C 2.591946 1.523704 0.000000 4 C 3.950284 2.560991 1.531211 0.000000 5 C 5.136602 3.919297 2.544727 1.533482 0.000000 6 H 6.062266 4.733356 3.497729 2.180677 1.095712 7 H 5.301856 4.239803 2.814283 2.186101 1.097116 8 H 5.301856 4.239803 2.814283 2.186101 1.097116 9 H 4.218487 2.783874 2.153326 1.095523 2.169824 10 H 4.218487 2.783874 2.153326 1.095523 2.169824 11 H 2.805723 2.138504 1.101068 2.178675 2.789458 12 H 2.805723 2.138504 1.101068 2.178675 2.789458 13 O 2.390317 1.215146 2.397987 2.809343 4.330139 14 H 1.091481 2.144982 3.508089 4.705616 6.021078 15 H 1.097603 2.167606 2.864850 4.285303 5.309229 16 H 1.097603 2.167606 2.864850 4.285303 5.309229 6 7 8 9 10 6 H 0.000000 7 H 1.770626 0.000000 8 H 1.770626 1.771020 0.000000 9 H 2.510666 3.088364 2.537025 0.000000 10 H 2.510666 2.537025 3.088364 1.751249 0.000000 11 H 3.797036 2.610479 3.148098 3.074129 2.527630 12 H 3.797036 3.148098 2.610479 2.527630 3.074129 13 O 4.923994 4.788977 4.788977 2.735722 2.735722 14 H 6.873689 6.241543 6.241543 4.836992 4.836992 15 H 6.283925 5.535073 5.245613 4.457385 4.791035 16 H 6.283925 5.245613 5.535073 4.791035 4.457385 11 12 13 14 15 11 H 0.000000 12 H 1.748098 0.000000 13 O 3.103044 3.103044 0.000000 14 H 3.789623 3.789623 2.515154 0.000000 15 H 3.166484 2.635608 3.112260 1.788615 0.000000 16 H 2.635608 3.166484 3.112260 1.788615 1.762022 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 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 2.468719 0.203955 0.000000 2 6 0 0.993262 0.569734 0.000000 3 6 0 0.000000 -0.585734 0.000000 4 6 0 -1.466187 -0.144258 0.000000 5 6 0 -2.431737 -1.335594 0.000000 6 1 0 -3.473561 -0.996200 0.000000 7 1 0 -2.286613 -1.966842 -0.885510 8 1 0 -2.286613 -1.966842 0.885510 9 1 0 -1.648070 0.488491 0.875624 10 1 0 -1.648070 0.488491 -0.875624 11 1 0 0.214723 -1.219991 -0.874049 12 1 0 0.214723 -1.219991 0.874049 13 8 0 0.627791 1.728617 0.000000 14 1 0 3.067354 1.116626 0.000000 15 1 0 2.719730 -0.400648 0.881011 16 1 0 2.719730 -0.400648 -0.881011 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3544530 1.7795377 1.5221066 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.1643984744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.72D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/335214/Gau-3490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001185 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=28339234. 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) = -271.784117914 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0097 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 0.000075531 0.000000000 -0.000512392 2 6 0.002063011 0.000000000 -0.000832588 3 6 -0.000315863 0.000000000 0.001338935 4 6 0.002565281 0.000000000 -0.001025678 5 6 -0.001347770 0.000000000 0.000044785 6 1 0.000301526 0.000000000 0.000056259 7 1 0.000148432 0.000075776 0.000082639 8 1 0.000148432 -0.000075776 0.000082639 9 1 -0.000513090 -0.000070284 0.000233313 10 1 -0.000513090 0.000070284 0.000233313 11 1 0.000257948 0.000207735 -0.000297552 12 1 0.000257948 -0.000207735 -0.000297552 13 8 -0.002725015 0.000000000 0.001072005 14 1 -0.000050868 0.000000000 -0.000698339 15 1 -0.000176206 -0.000073424 0.000260107 16 1 -0.000176206 0.000073424 0.000260107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725015 RMS 0.000750549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910149 RMS 0.000468611 Search for a local minimum. Step number 3 out of a maximum of 82 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= -4.93D-04 DEPred=-4.77D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 8.4853D-01 2.5389D-01 Trust test= 1.03D+00 RLast= 8.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03445 0.03714 0.04365 0.05019 0.05382 Eigenvalues --- 0.05416 0.07014 0.07088 0.08232 0.09385 Eigenvalues --- 0.12141 0.12966 0.15226 0.16000 0.16000 Eigenvalues --- 0.16000 0.16108 0.16561 0.21124 0.22142 Eigenvalues --- 0.24315 0.25631 0.28312 0.28519 0.29031 Eigenvalues --- 0.29920 0.34501 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34862 Eigenvalues --- 0.34938 0.79542 RFO step: Lambda=-5.99262827D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.06587. Iteration 1 RMS(Cart)= 0.00470940 RMS(Int)= 0.00001768 Iteration 2 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87261 0.00067 0.00050 0.00210 0.00260 2.87522 R2 2.06260 0.00032 0.00002 0.00098 0.00099 2.06360 R3 2.07417 -0.00023 0.00014 -0.00066 -0.00053 2.07364 R4 2.07417 -0.00023 0.00014 -0.00066 -0.00053 2.07364 R5 2.87938 0.00108 -0.00036 0.00393 0.00357 2.88296 R6 2.29629 0.00291 -0.00080 0.00376 0.00296 2.29925 R7 2.89357 -0.00038 -0.00124 -0.00105 -0.00229 2.89128 R8 2.08072 0.00006 0.00037 0.00017 0.00054 2.08126 R9 2.08072 0.00006 0.00037 0.00017 0.00054 2.08126 R10 2.89786 -0.00053 -0.00138 -0.00156 -0.00294 2.89492 R11 2.07024 0.00028 0.00028 0.00082 0.00110 2.07134 R12 2.07024 0.00028 0.00028 0.00082 0.00110 2.07134 R13 2.07060 0.00002 0.00009 0.00007 0.00017 2.07077 R14 2.07325 0.00000 0.00015 0.00002 0.00017 2.07342 R15 2.07325 0.00000 0.00015 0.00002 0.00017 2.07342 A1 1.90831 0.00103 0.00020 0.00731 0.00751 1.91582 A2 1.93319 -0.00042 0.00070 -0.00315 -0.00245 1.93074 A3 1.93319 -0.00042 0.00070 -0.00315 -0.00245 1.93074 A4 1.91258 -0.00024 -0.00022 -0.00097 -0.00119 1.91140 A5 1.91258 -0.00024 -0.00022 -0.00097 -0.00119 1.91140 A6 1.86351 0.00025 -0.00120 0.00071 -0.00050 1.86302 A7 2.03784 -0.00061 -0.00187 -0.00224 -0.00412 2.03372 A8 2.11930 -0.00006 0.00128 -0.00055 0.00073 2.12003 A9 2.12605 0.00067 0.00059 0.00279 0.00338 2.12943 A10 1.98838 0.00049 -0.00002 0.00395 0.00392 1.99229 A11 1.88568 -0.00022 0.00026 -0.00105 -0.00080 1.88488 A12 1.88568 -0.00022 0.00026 -0.00105 -0.00080 1.88488 A13 1.93137 0.00005 0.00056 0.00119 0.00175 1.93312 A14 1.93137 0.00005 0.00056 0.00119 0.00175 1.93312 A15 1.83413 -0.00021 -0.00177 -0.00503 -0.00680 1.82732 A16 1.95942 0.00090 0.00046 0.00619 0.00664 1.96606 A17 1.90234 -0.00023 0.00014 -0.00033 -0.00019 1.90214 A18 1.90234 -0.00023 0.00014 -0.00033 -0.00019 1.90214 A19 1.92216 -0.00019 0.00019 0.00004 0.00022 1.92237 A20 1.92216 -0.00019 0.00019 0.00004 0.00022 1.92237 A21 1.85218 -0.00013 -0.00121 -0.00633 -0.00754 1.84463 A22 1.93697 0.00037 0.00002 0.00286 0.00288 1.93984 A23 1.94304 0.00014 0.00039 0.00082 0.00121 1.94425 A24 1.94304 0.00014 0.00039 0.00082 0.00121 1.94425 A25 1.87968 -0.00024 -0.00024 -0.00142 -0.00167 1.87801 A26 1.87968 -0.00024 -0.00024 -0.00142 -0.00167 1.87801 A27 1.87853 -0.00020 -0.00035 -0.00193 -0.00228 1.87625 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03219 0.00011 0.00030 0.00156 0.00185 -1.03033 D4 2.10940 0.00011 0.00030 0.00156 0.00185 2.11126 D5 1.03219 -0.00011 -0.00030 -0.00156 -0.00185 1.03033 D6 -2.10940 -0.00011 -0.00030 -0.00156 -0.00185 -2.11126 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.98789 0.00023 0.00090 0.00344 0.00434 -0.98355 D9 0.98789 -0.00023 -0.00090 -0.00344 -0.00434 0.98355 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15370 0.00023 0.00090 0.00344 0.00434 2.15804 D12 -2.15370 -0.00023 -0.00090 -0.00344 -0.00434 -2.15804 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.00714 0.00020 0.00064 0.00394 0.00459 -1.00256 D15 1.00714 -0.00020 -0.00064 -0.00394 -0.00459 1.00256 D16 1.01291 -0.00010 -0.00075 -0.00237 -0.00312 1.00979 D17 -3.13583 0.00010 -0.00010 0.00157 0.00146 -3.13436 D18 -1.12154 -0.00030 -0.00139 -0.00632 -0.00771 -1.12925 D19 -1.01291 0.00010 0.00075 0.00237 0.00312 -1.00979 D20 1.12154 0.00030 0.00139 0.00632 0.00771 1.12925 D21 3.13583 -0.00010 0.00010 -0.00157 -0.00146 3.13436 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04808 0.00003 -0.00004 0.00067 0.00063 -1.04745 D24 1.04808 -0.00003 0.00004 -0.00067 -0.00063 1.04745 D25 1.01843 -0.00019 -0.00063 -0.00384 -0.00447 1.01396 D26 3.11194 -0.00016 -0.00066 -0.00317 -0.00384 3.10810 D27 -1.07509 -0.00022 -0.00059 -0.00451 -0.00510 -1.08018 D28 -1.01843 0.00019 0.00063 0.00384 0.00447 -1.01396 D29 1.07509 0.00022 0.00059 0.00451 0.00510 1.08018 D30 -3.11194 0.00016 0.00066 0.00317 0.00384 -3.10810 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.021486 0.001800 NO RMS Displacement 0.004708 0.001200 NO Predicted change in Energy=-3.201174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026310 0.000000 0.027852 2 6 0 -0.079038 0.000000 1.545701 3 6 0 1.235541 0.000000 2.319862 4 6 0 1.066480 0.000000 3.840492 5 6 0 2.406453 0.000000 4.582971 6 1 0 2.256863 0.000000 5.668515 7 1 0 3.004045 -0.884842 4.330391 8 1 0 3.004045 0.884842 4.330391 9 1 0 0.472710 0.873599 4.133255 10 1 0 0.472710 -0.873599 4.133255 11 1 0 1.823242 -0.871991 1.992423 12 1 0 1.823242 0.871992 1.992423 13 8 0 -1.158286 0.000000 2.107489 14 1 0 -0.973306 0.000000 -0.411749 15 1 0 0.580229 0.880625 -0.321136 16 1 0 0.580229 -0.880625 -0.321136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521500 0.000000 3 C 2.591437 1.525595 0.000000 4 C 3.951984 2.564815 1.529999 0.000000 5 C 5.139474 3.924624 2.548078 1.531928 0.000000 6 H 6.065677 4.738567 3.500939 2.181439 1.095802 7 H 5.306759 4.247687 2.820067 2.185659 1.097205 8 H 5.306759 4.247687 2.820067 2.185659 1.097205 9 H 4.220993 2.786223 2.152552 1.096106 2.169051 10 H 4.220993 2.786223 2.152552 1.096106 2.169051 11 H 2.801584 2.139766 1.101353 2.179086 2.794896 12 H 2.801584 2.139766 1.101353 2.179086 2.794896 13 O 2.393357 1.216710 2.403229 2.820085 4.339974 14 H 1.092008 2.152052 3.512933 4.716172 6.030755 15 H 1.097324 2.166844 2.860036 4.281482 5.306682 16 H 1.097324 2.166844 2.860036 4.281482 5.306682 6 7 8 9 10 6 H 0.000000 7 H 1.769690 0.000000 8 H 1.769690 1.769684 0.000000 9 H 2.510657 3.088468 2.539025 0.000000 10 H 2.510657 2.539025 3.088468 1.747198 0.000000 11 H 3.802899 2.619266 3.153863 3.074766 2.531225 12 H 3.802899 3.153863 2.619266 2.531225 3.074766 13 O 4.933978 4.800962 4.800962 2.743547 2.743547 14 H 6.885027 6.252212 6.252212 4.848835 4.848835 15 H 6.281920 5.534299 5.245151 4.455695 4.788577 16 H 6.281920 5.245151 5.534299 4.788577 4.455695 11 12 13 14 15 11 H 0.000000 12 H 1.743983 0.000000 13 O 3.108555 3.108555 0.000000 14 H 3.789603 3.789603 2.526020 0.000000 15 H 3.157421 2.626350 3.113865 1.788066 0.000000 16 H 2.626350 3.157421 3.113865 1.788066 1.761250 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 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 2.469082 0.202891 0.000000 2 6 0 0.993480 0.573784 0.000000 3 6 0 0.000000 -0.583989 0.000000 4 6 0 -1.467124 -0.149888 0.000000 5 6 0 -2.433888 -1.338237 0.000000 6 1 0 -3.476147 -0.999891 0.000000 7 1 0 -2.290447 -1.970959 -0.884842 8 1 0 -2.290447 -1.970959 0.884842 9 1 0 -1.650793 0.486145 0.873599 10 1 0 -1.650793 0.486145 -0.873599 11 1 0 0.218871 -1.220153 -0.871991 12 1 0 0.218871 -1.220153 0.871991 13 8 0 0.630447 1.735072 0.000000 14 1 0 3.077784 1.109513 0.000000 15 1 0 2.715113 -0.403812 0.880625 16 1 0 2.715113 -0.403812 -0.880625 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3309565 1.7755978 1.5182791 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.9692561997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.76D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/335214/Gau-3490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000133 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=28339234. 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) = -271.784148502 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0097 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 0.000048110 0.000000000 -0.000054644 2 6 0.000106452 0.000000000 -0.000201804 3 6 0.000088567 0.000000000 0.000214397 4 6 0.000150927 0.000000000 -0.000141283 5 6 -0.000119130 0.000000000 -0.000057377 6 1 -0.000050273 0.000000000 -0.000073186 7 1 0.000033385 -0.000006428 0.000001832 8 1 0.000033385 0.000006428 0.000001832 9 1 -0.000066991 0.000063194 0.000008665 10 1 -0.000066991 -0.000063194 0.000008665 11 1 -0.000129298 -0.000044158 -0.000044851 12 1 -0.000129298 0.000044158 -0.000044851 13 8 0.000174537 0.000000000 0.000119028 14 1 0.000078715 0.000000000 0.000025569 15 1 -0.000076050 0.000069819 0.000119005 16 1 -0.000076050 -0.000069819 0.000119005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214397 RMS 0.000084309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289951 RMS 0.000085732 Search for a local minimum. Step number 4 out of a maximum of 82 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= -3.06D-05 DEPred=-3.20D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 8.4853D-01 8.1345D-02 Trust test= 9.56D-01 RLast= 2.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03394 0.03676 0.04261 0.05229 0.05380 Eigenvalues --- 0.05391 0.07044 0.07073 0.08293 0.09178 Eigenvalues --- 0.12199 0.12999 0.14980 0.16000 0.16000 Eigenvalues --- 0.16045 0.16153 0.16199 0.20849 0.22250 Eigenvalues --- 0.24571 0.25905 0.28170 0.28519 0.29952 Eigenvalues --- 0.30906 0.34462 0.34797 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34849 Eigenvalues --- 0.35066 0.78396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.13135763D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96215 0.03785 Iteration 1 RMS(Cart)= 0.00116757 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87522 -0.00021 -0.00010 -0.00053 -0.00063 2.87459 R2 2.06360 -0.00008 -0.00004 -0.00015 -0.00019 2.06340 R3 2.07364 -0.00002 0.00002 -0.00009 -0.00007 2.07358 R4 2.07364 -0.00002 0.00002 -0.00009 -0.00007 2.07358 R5 2.88296 -0.00029 -0.00014 -0.00072 -0.00085 2.88210 R6 2.29925 -0.00010 -0.00011 0.00004 -0.00007 2.29918 R7 2.89128 -0.00023 0.00009 -0.00096 -0.00087 2.89041 R8 2.08126 -0.00002 -0.00002 -0.00001 -0.00003 2.08123 R9 2.08126 -0.00002 -0.00002 -0.00001 -0.00003 2.08123 R10 2.89492 -0.00015 0.00011 -0.00074 -0.00062 2.89430 R11 2.07134 0.00009 -0.00004 0.00033 0.00029 2.07163 R12 2.07134 0.00009 -0.00004 0.00033 0.00029 2.07163 R13 2.07077 -0.00006 -0.00001 -0.00016 -0.00017 2.07060 R14 2.07342 0.00002 -0.00001 0.00008 0.00007 2.07349 R15 2.07342 0.00002 -0.00001 0.00008 0.00007 2.07349 A1 1.91582 0.00005 -0.00028 0.00076 0.00048 1.91630 A2 1.93074 -0.00015 0.00009 -0.00101 -0.00092 1.92982 A3 1.93074 -0.00015 0.00009 -0.00101 -0.00092 1.92982 A4 1.91140 0.00003 0.00004 -0.00003 0.00002 1.91141 A5 1.91140 0.00003 0.00004 -0.00003 0.00002 1.91141 A6 1.86302 0.00019 0.00002 0.00133 0.00135 1.86436 A7 2.03372 0.00003 0.00016 -0.00020 -0.00005 2.03368 A8 2.12003 0.00020 -0.00003 0.00081 0.00078 2.12082 A9 2.12943 -0.00023 -0.00013 -0.00061 -0.00074 2.12869 A10 1.99229 -0.00018 -0.00015 -0.00079 -0.00094 1.99136 A11 1.88488 -0.00002 0.00003 -0.00077 -0.00074 1.88414 A12 1.88488 -0.00002 0.00003 -0.00077 -0.00074 1.88414 A13 1.93312 0.00010 -0.00007 0.00085 0.00078 1.93390 A14 1.93312 0.00010 -0.00007 0.00085 0.00078 1.93390 A15 1.82732 0.00003 0.00026 0.00069 0.00095 1.82827 A16 1.96606 0.00003 -0.00025 0.00068 0.00043 1.96649 A17 1.90214 -0.00002 0.00001 -0.00018 -0.00018 1.90196 A18 1.90214 -0.00002 0.00001 -0.00018 -0.00018 1.90196 A19 1.92237 0.00001 -0.00001 0.00017 0.00017 1.92254 A20 1.92237 0.00001 -0.00001 0.00017 0.00017 1.92254 A21 1.84463 0.00000 0.00029 -0.00076 -0.00048 1.84416 A22 1.93984 -0.00010 -0.00011 -0.00046 -0.00057 1.93927 A23 1.94425 0.00004 -0.00005 0.00041 0.00036 1.94461 A24 1.94425 0.00004 -0.00005 0.00041 0.00036 1.94461 A25 1.87801 0.00002 0.00006 -0.00007 -0.00001 1.87800 A26 1.87801 0.00002 0.00006 -0.00007 -0.00001 1.87800 A27 1.87625 -0.00003 0.00009 -0.00024 -0.00015 1.87610 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03033 -0.00002 -0.00007 -0.00019 -0.00026 -1.03059 D4 2.11126 -0.00002 -0.00007 -0.00019 -0.00026 2.11100 D5 1.03033 0.00002 0.00007 0.00019 0.00026 1.03059 D6 -2.11126 0.00002 0.00007 0.00019 0.00026 -2.11100 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.98355 -0.00001 -0.00016 -0.00003 -0.00019 -0.98374 D9 0.98355 0.00001 0.00016 0.00003 0.00019 0.98374 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15804 -0.00001 -0.00016 -0.00003 -0.00019 2.15785 D12 -2.15804 0.00001 0.00016 0.00003 0.00019 -2.15785 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.00256 0.00001 -0.00017 0.00055 0.00038 -1.00218 D15 1.00256 -0.00001 0.00017 -0.00055 -0.00038 1.00218 D16 1.00979 0.00007 0.00012 0.00094 0.00105 1.01084 D17 -3.13436 0.00009 -0.00006 0.00149 0.00143 -3.13293 D18 -1.12925 0.00006 0.00029 0.00038 0.00068 -1.12857 D19 -1.00979 -0.00007 -0.00012 -0.00094 -0.00105 -1.01084 D20 1.12925 -0.00006 -0.00029 -0.00038 -0.00068 1.12857 D21 3.13436 -0.00009 0.00006 -0.00149 -0.00143 3.13293 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04745 -0.00001 -0.00002 -0.00013 -0.00015 -1.04760 D24 1.04745 0.00001 0.00002 0.00013 0.00015 1.04760 D25 1.01396 0.00000 0.00017 -0.00036 -0.00019 1.01377 D26 3.10810 -0.00001 0.00015 -0.00049 -0.00034 3.10776 D27 -1.08018 0.00001 0.00019 -0.00023 -0.00004 -1.08023 D28 -1.01396 0.00000 -0.00017 0.00036 0.00019 -1.01377 D29 1.08018 -0.00001 -0.00019 0.00023 0.00004 1.08023 D30 -3.10810 0.00001 -0.00015 0.00049 0.00034 -3.10776 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.003700 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-1.335067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026272 0.000000 0.028562 2 6 0 -0.078237 0.000000 1.546137 3 6 0 1.236403 0.000000 2.319300 4 6 0 1.066856 0.000000 3.839412 5 6 0 2.405957 0.000000 4.582784 6 1 0 2.254904 0.000000 5.668035 7 1 0 3.003991 -0.884824 4.331023 8 1 0 3.003991 0.884824 4.331023 9 1 0 0.472557 0.873565 4.131784 10 1 0 0.472557 -0.873565 4.131784 11 1 0 1.823226 -0.872298 1.991155 12 1 0 1.823226 0.872298 1.991155 13 8 0 -1.156710 0.000000 2.109335 14 1 0 -0.973276 0.000000 -0.410940 15 1 0 0.579877 0.881038 -0.319773 16 1 0 0.579877 -0.881038 -0.319773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521169 0.000000 3 C 2.590733 1.525143 0.000000 4 C 3.950366 2.563269 1.529538 0.000000 5 C 5.138466 3.923320 2.547786 1.531598 0.000000 6 H 6.063865 4.736412 3.500196 2.180670 1.095714 7 H 5.306684 4.247191 2.820338 2.185655 1.097243 8 H 5.306684 4.247191 2.820338 2.185655 1.097243 9 H 4.218852 2.784252 2.152132 1.096261 2.168997 10 H 4.218852 2.784252 2.152132 1.096261 2.168997 11 H 2.800307 2.138810 1.101337 2.179232 2.795893 12 H 2.800307 2.138810 1.101337 2.179232 2.795893 13 O 2.393546 1.216674 2.402307 2.817342 4.337113 14 H 1.091906 2.152033 3.512392 4.714619 6.029635 15 H 1.097289 2.165863 2.858664 4.279275 5.305267 16 H 1.097289 2.165863 2.858664 4.279275 5.305267 6 7 8 9 10 6 H 0.000000 7 H 1.769646 0.000000 8 H 1.769646 1.769648 0.000000 9 H 2.509969 3.088654 2.539287 0.000000 10 H 2.509969 2.539287 3.088654 1.747129 0.000000 11 H 3.803511 2.620944 3.155418 3.074838 2.531126 12 H 3.803511 3.155418 2.620944 2.531126 3.074838 13 O 4.929855 4.798984 4.798984 2.740060 2.740060 14 H 6.882957 6.252022 6.252022 4.846637 4.846637 15 H 6.279793 5.533941 5.244640 4.452856 4.786074 16 H 6.279793 5.244640 5.533941 4.786074 4.452856 11 12 13 14 15 11 H 0.000000 12 H 1.744596 0.000000 13 O 3.107232 3.107232 0.000000 14 H 3.788323 3.788323 2.526942 0.000000 15 H 3.156025 2.624192 3.113282 1.787966 0.000000 16 H 2.624192 3.156025 3.113282 1.787966 1.762075 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 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 2.468882 0.200594 0.000000 2 6 0 0.993824 0.572290 0.000000 3 6 0 0.000000 -0.584592 0.000000 4 6 0 -1.466034 -0.148438 0.000000 5 6 0 -2.434871 -1.334670 0.000000 6 1 0 -3.476199 -0.993754 0.000000 7 1 0 -2.293034 -1.967846 -0.884824 8 1 0 -2.293034 -1.967846 0.884824 9 1 0 -1.648501 0.488255 0.873565 10 1 0 -1.648501 0.488255 -0.873565 11 1 0 0.218999 -1.220264 -0.872298 12 1 0 0.218999 -1.220264 0.872298 13 8 0 0.630586 1.733476 0.000000 14 1 0 3.078504 1.106475 0.000000 15 1 0 2.713637 -0.405962 0.881038 16 1 0 2.713637 -0.405962 -0.881038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3338612 1.7769985 1.5194212 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.0263592257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.75D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/335214/Gau-3490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000510 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28339234. 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) = -271.784149738 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0097 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 0.000010458 0.000000000 -0.000031329 2 6 -0.000025571 0.000000000 -0.000087947 3 6 0.000095900 0.000000000 0.000021113 4 6 -0.000009775 0.000000000 0.000005339 5 6 0.000009416 0.000000000 0.000015907 6 1 -0.000006779 0.000000000 -0.000000386 7 1 0.000004243 0.000001677 -0.000003161 8 1 0.000004243 -0.000001677 -0.000003161 9 1 0.000010122 0.000000335 -0.000006111 10 1 0.000010122 -0.000000335 -0.000006111 11 1 -0.000018017 -0.000000300 0.000011536 12 1 -0.000018017 0.000000300 0.000011536 13 8 -0.000033939 0.000000000 0.000025185 14 1 0.000008732 0.000000000 0.000009696 15 1 -0.000020568 0.000007973 0.000018947 16 1 -0.000020568 -0.000007973 0.000018947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095900 RMS 0.000022610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088765 RMS 0.000014994 Search for a local minimum. Step number 5 out of a maximum of 82 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= -1.24D-06 DEPred=-1.34D-06 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-03 DXNew= 8.4853D-01 1.3734D-02 Trust test= 9.26D-01 RLast= 4.58D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03391 0.03683 0.04306 0.05036 0.05371 Eigenvalues --- 0.05393 0.07039 0.07046 0.08287 0.09311 Eigenvalues --- 0.12203 0.12992 0.14715 0.15417 0.16000 Eigenvalues --- 0.16000 0.16106 0.16174 0.20729 0.22096 Eigenvalues --- 0.24324 0.25832 0.27746 0.28516 0.29994 Eigenvalues --- 0.33469 0.34551 0.34706 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34840 0.34866 Eigenvalues --- 0.35643 0.78785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.29770951D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03129 -0.03030 -0.00099 Iteration 1 RMS(Cart)= 0.00023811 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.52D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87459 -0.00001 -0.00002 -0.00005 -0.00007 2.87453 R2 2.06340 -0.00001 -0.00001 -0.00004 -0.00005 2.06336 R3 2.07358 -0.00001 0.00000 -0.00003 -0.00003 2.07355 R4 2.07358 -0.00001 0.00000 -0.00003 -0.00003 2.07355 R5 2.88210 0.00009 -0.00002 0.00032 0.00029 2.88240 R6 2.29918 0.00004 0.00000 0.00006 0.00007 2.29925 R7 2.89041 0.00000 -0.00003 0.00003 0.00000 2.89041 R8 2.08123 -0.00001 0.00000 -0.00004 -0.00004 2.08118 R9 2.08123 -0.00001 0.00000 -0.00004 -0.00004 2.08118 R10 2.89430 0.00001 -0.00002 0.00006 0.00003 2.89433 R11 2.07163 -0.00001 0.00001 -0.00003 -0.00002 2.07162 R12 2.07163 -0.00001 0.00001 -0.00003 -0.00002 2.07162 R13 2.07060 0.00000 -0.00001 0.00000 0.00000 2.07060 R14 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R15 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 A1 1.91630 0.00000 0.00002 -0.00008 -0.00006 1.91623 A2 1.92982 -0.00002 -0.00003 -0.00009 -0.00012 1.92971 A3 1.92982 -0.00002 -0.00003 -0.00009 -0.00012 1.92971 A4 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 1.86436 0.00003 0.00004 0.00027 0.00031 1.86468 A7 2.03368 0.00002 -0.00001 0.00012 0.00011 2.03379 A8 2.12082 -0.00001 0.00003 -0.00003 -0.00001 2.12081 A9 2.12869 -0.00002 -0.00002 -0.00009 -0.00011 2.12859 A10 1.99136 -0.00001 -0.00003 -0.00010 -0.00012 1.99123 A11 1.88414 0.00000 -0.00002 0.00001 -0.00001 1.88413 A12 1.88414 0.00000 -0.00002 0.00001 -0.00001 1.88413 A13 1.93390 0.00000 0.00003 -0.00005 -0.00003 1.93388 A14 1.93390 0.00000 0.00003 -0.00005 -0.00003 1.93388 A15 1.82827 0.00001 0.00002 0.00021 0.00023 1.82850 A16 1.96649 0.00003 0.00002 0.00013 0.00015 1.96664 A17 1.90196 -0.00001 -0.00001 -0.00006 -0.00007 1.90189 A18 1.90196 -0.00001 -0.00001 -0.00006 -0.00007 1.90189 A19 1.92254 -0.00001 0.00001 -0.00004 -0.00004 1.92250 A20 1.92254 -0.00001 0.00001 -0.00004 -0.00004 1.92250 A21 1.84416 0.00001 -0.00002 0.00009 0.00007 1.84422 A22 1.93927 -0.00001 -0.00002 -0.00010 -0.00011 1.93916 A23 1.94461 0.00000 0.00001 0.00001 0.00003 1.94464 A24 1.94461 0.00000 0.00001 0.00001 0.00003 1.94464 A25 1.87800 0.00000 0.00000 0.00004 0.00004 1.87804 A26 1.87800 0.00000 0.00000 0.00004 0.00004 1.87804 A27 1.87610 0.00000 -0.00001 -0.00001 -0.00002 1.87608 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03059 -0.00001 -0.00001 -0.00011 -0.00012 -1.03071 D4 2.11100 -0.00001 -0.00001 -0.00011 -0.00012 2.11088 D5 1.03059 0.00001 0.00001 0.00011 0.00012 1.03071 D6 -2.11100 0.00001 0.00001 0.00011 0.00012 -2.11088 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.98374 -0.00001 0.00000 -0.00013 -0.00013 -0.98387 D9 0.98374 0.00001 0.00000 0.00013 0.00013 0.98387 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15785 -0.00001 0.00000 -0.00013 -0.00013 2.15772 D12 -2.15785 0.00001 0.00000 0.00013 0.00013 -2.15772 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.00218 0.00000 0.00002 -0.00002 0.00000 -1.00218 D15 1.00218 0.00000 -0.00002 0.00002 0.00000 1.00218 D16 1.01084 0.00000 0.00003 0.00010 0.00013 1.01097 D17 -3.13293 0.00001 0.00005 0.00008 0.00013 -3.13280 D18 -1.12857 0.00000 0.00001 0.00011 0.00013 -1.12845 D19 -1.01084 0.00000 -0.00003 -0.00010 -0.00013 -1.01097 D20 1.12857 0.00000 -0.00001 -0.00011 -0.00013 1.12845 D21 3.13293 -0.00001 -0.00005 -0.00008 -0.00013 3.13280 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04760 0.00000 0.00000 0.00000 -0.00001 -1.04761 D24 1.04760 0.00000 0.00000 0.00000 0.00001 1.04761 D25 1.01377 0.00000 -0.00001 0.00003 0.00002 1.01378 D26 3.10776 0.00000 -0.00001 0.00002 0.00001 3.10777 D27 -1.08023 0.00000 -0.00001 0.00003 0.00003 -1.08020 D28 -1.01377 0.00000 0.00001 -0.00003 -0.00002 -1.01378 D29 1.08023 0.00000 0.00001 -0.00003 -0.00003 1.08020 D30 -3.10776 0.00000 0.00001 -0.00002 -0.00001 -3.10777 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000710 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-3.794424D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5251 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.2167 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1013 -DE/DX = 0.0 ! ! R9 R(3,12) 1.1013 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5316 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0963 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0957 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0972 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.7956 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.5707 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.5707 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.5159 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5159 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.8201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.521 -DE/DX = 0.0 ! ! A8 A(1,2,13) 121.5139 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.9651 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.0963 -DE/DX = 0.0 ! ! A11 A(2,3,11) 107.9532 -DE/DX = 0.0 ! ! A12 A(2,3,12) 107.9532 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.8044 -DE/DX = 0.0 ! ! A14 A(4,3,12) 110.8044 -DE/DX = 0.0 ! ! A15 A(11,3,12) 104.7523 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.6716 -DE/DX = 0.0 ! ! A17 A(3,4,9) 108.9746 -DE/DX = 0.0 ! ! A18 A(3,4,10) 108.9746 -DE/DX = 0.0 ! ! A19 A(5,4,9) 110.1534 -DE/DX = 0.0 ! ! A20 A(5,4,10) 110.1534 -DE/DX = 0.0 ! ! A21 A(9,4,10) 105.6623 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.112 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.4179 -DE/DX = 0.0 ! ! A24 A(4,5,8) 111.4179 -DE/DX = 0.0 ! ! A25 A(6,5,7) 107.6015 -DE/DX = 0.0 ! ! A26 A(6,5,8) 107.6015 -DE/DX = 0.0 ! ! A27 A(7,5,8) 107.4926 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.0486 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 120.9514 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 59.0486 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -120.9514 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -56.3642 -DE/DX = 0.0 ! ! D9 D(1,2,3,12) 56.3642 -DE/DX = 0.0 ! ! D10 D(13,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,11) 123.6358 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -123.6358 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -57.4205 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 57.4205 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) 57.917 -DE/DX = 0.0 ! ! D17 D(11,3,4,9) -179.5035 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) -64.6625 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -57.917 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) 64.6625 -DE/DX = 0.0 ! ! D21 D(12,3,4,10) 179.5035 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -60.023 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 60.023 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 58.0846 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 178.0615 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -61.8924 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -58.0846 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 61.8924 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -178.0615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026272 0.000000 0.028562 2 6 0 -0.078237 0.000000 1.546137 3 6 0 1.236403 0.000000 2.319300 4 6 0 1.066856 0.000000 3.839412 5 6 0 2.405957 0.000000 4.582784 6 1 0 2.254904 0.000000 5.668035 7 1 0 3.003991 -0.884824 4.331023 8 1 0 3.003991 0.884824 4.331023 9 1 0 0.472557 0.873565 4.131784 10 1 0 0.472557 -0.873565 4.131784 11 1 0 1.823226 -0.872298 1.991155 12 1 0 1.823226 0.872298 1.991155 13 8 0 -1.156710 0.000000 2.109335 14 1 0 -0.973276 0.000000 -0.410940 15 1 0 0.579877 0.881038 -0.319773 16 1 0 0.579877 -0.881038 -0.319773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521169 0.000000 3 C 2.590733 1.525143 0.000000 4 C 3.950366 2.563269 1.529538 0.000000 5 C 5.138466 3.923320 2.547786 1.531598 0.000000 6 H 6.063865 4.736412 3.500196 2.180670 1.095714 7 H 5.306684 4.247191 2.820338 2.185655 1.097243 8 H 5.306684 4.247191 2.820338 2.185655 1.097243 9 H 4.218852 2.784252 2.152132 1.096261 2.168997 10 H 4.218852 2.784252 2.152132 1.096261 2.168997 11 H 2.800307 2.138810 1.101337 2.179232 2.795893 12 H 2.800307 2.138810 1.101337 2.179232 2.795893 13 O 2.393546 1.216674 2.402307 2.817342 4.337113 14 H 1.091906 2.152033 3.512392 4.714619 6.029635 15 H 1.097289 2.165863 2.858664 4.279275 5.305267 16 H 1.097289 2.165863 2.858664 4.279275 5.305267 6 7 8 9 10 6 H 0.000000 7 H 1.769646 0.000000 8 H 1.769646 1.769648 0.000000 9 H 2.509969 3.088654 2.539287 0.000000 10 H 2.509969 2.539287 3.088654 1.747129 0.000000 11 H 3.803511 2.620944 3.155418 3.074838 2.531126 12 H 3.803511 3.155418 2.620944 2.531126 3.074838 13 O 4.929855 4.798984 4.798984 2.740060 2.740060 14 H 6.882957 6.252022 6.252022 4.846637 4.846637 15 H 6.279793 5.533941 5.244640 4.452856 4.786074 16 H 6.279793 5.244640 5.533941 4.786074 4.452856 11 12 13 14 15 11 H 0.000000 12 H 1.744596 0.000000 13 O 3.107232 3.107232 0.000000 14 H 3.788323 3.788323 2.526942 0.000000 15 H 3.156025 2.624192 3.113282 1.787966 0.000000 16 H 2.624192 3.156025 3.113282 1.787966 1.762075 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 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 2.468882 0.200594 0.000000 2 6 0 0.993824 0.572290 0.000000 3 6 0 0.000000 -0.584592 0.000000 4 6 0 -1.466034 -0.148438 0.000000 5 6 0 -2.434871 -1.334670 0.000000 6 1 0 -3.476199 -0.993754 0.000000 7 1 0 -2.293034 -1.967846 -0.884824 8 1 0 -2.293034 -1.967846 0.884824 9 1 0 -1.648501 0.488255 0.873565 10 1 0 -1.648501 0.488255 -0.873565 11 1 0 0.218999 -1.220264 -0.872298 12 1 0 0.218999 -1.220264 0.872298 13 8 0 0.630586 1.733476 0.000000 14 1 0 3.078504 1.106475 0.000000 15 1 0 2.713637 -0.405962 0.881038 16 1 0 2.713637 -0.405962 -0.881038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3338612 1.7769985 1.5194212 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13572 -10.27416 -10.19280 -10.18954 -10.18138 Alpha occ. eigenvalues -- -10.17577 -1.03510 -0.79424 -0.74735 -0.69237 Alpha occ. eigenvalues -- -0.59820 -0.52429 -0.47550 -0.46301 -0.43797 Alpha occ. eigenvalues -- -0.43380 -0.40630 -0.39320 -0.39026 -0.34947 Alpha occ. eigenvalues -- -0.34658 -0.33847 -0.33145 -0.24275 Alpha virt. eigenvalues -- -0.00963 0.08333 0.10835 0.13811 0.14401 Alpha virt. eigenvalues -- 0.15407 0.16448 0.16719 0.18079 0.18852 Alpha virt. eigenvalues -- 0.20059 0.21817 0.23084 0.25824 0.31423 Alpha virt. eigenvalues -- 0.34357 0.49906 0.52530 0.54216 0.54384 Alpha virt. eigenvalues -- 0.55097 0.58573 0.58885 0.63935 0.68035 Alpha virt. eigenvalues -- 0.69902 0.69927 0.71147 0.77412 0.80734 Alpha virt. eigenvalues -- 0.81240 0.85168 0.87339 0.87817 0.89159 Alpha virt. eigenvalues -- 0.90013 0.90932 0.92653 0.94969 0.95353 Alpha virt. eigenvalues -- 0.95972 0.97524 1.01491 1.07903 1.08629 Alpha virt. eigenvalues -- 1.14072 1.36670 1.37786 1.42494 1.44662 Alpha virt. eigenvalues -- 1.51136 1.59032 1.64132 1.75018 1.75678 Alpha virt. eigenvalues -- 1.78111 1.83018 1.87395 1.90177 1.92110 Alpha virt. eigenvalues -- 1.95072 1.95913 2.00490 2.00510 2.09913 Alpha virt. eigenvalues -- 2.11297 2.20079 2.21274 2.31719 2.32416 Alpha virt. eigenvalues -- 2.33987 2.34307 2.43527 2.56027 2.58145 Alpha virt. eigenvalues -- 2.60551 2.61987 2.80680 2.96710 3.01267 Alpha virt. eigenvalues -- 3.96023 4.09127 4.20556 4.31147 4.41249 Alpha virt. eigenvalues -- 4.53452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357416 0.329388 -0.142479 0.005554 -0.000073 0.000002 2 C 0.329388 4.469006 0.286242 -0.023739 0.004034 -0.000071 3 C -0.142479 0.286242 5.362197 0.356329 -0.042530 0.004058 4 C 0.005554 -0.023739 0.356329 4.931694 0.355334 -0.028901 5 C -0.000073 0.004034 -0.042530 0.355334 5.085061 0.375667 6 H 0.000002 -0.000071 0.004058 -0.028901 0.375667 0.568348 7 H -0.000001 -0.000007 -0.005069 -0.032975 0.375187 -0.030865 8 H -0.000001 -0.000007 -0.005069 -0.032975 0.375187 -0.030865 9 H 0.000254 -0.002264 -0.041751 0.385287 -0.038428 -0.002509 10 H 0.000254 -0.002264 -0.041751 0.385287 -0.038428 -0.002509 11 H 0.002364 -0.025355 0.351200 -0.034550 -0.002364 -0.000036 12 H 0.002364 -0.025355 0.351200 -0.034550 -0.002364 -0.000036 13 O -0.079020 0.602046 -0.097828 0.008491 0.000573 0.000004 14 H 0.347372 -0.018105 0.006094 -0.000154 0.000001 0.000000 15 H 0.352405 -0.022928 0.004015 -0.000076 -0.000004 0.000000 16 H 0.352405 -0.022928 0.004015 -0.000076 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000001 0.000254 0.000254 0.002364 0.002364 2 C -0.000007 -0.000007 -0.002264 -0.002264 -0.025355 -0.025355 3 C -0.005069 -0.005069 -0.041751 -0.041751 0.351200 0.351200 4 C -0.032975 -0.032975 0.385287 0.385287 -0.034550 -0.034550 5 C 0.375187 0.375187 -0.038428 -0.038428 -0.002364 -0.002364 6 H -0.030865 -0.030865 -0.002509 -0.002509 -0.000036 -0.000036 7 H 0.582242 -0.033465 0.004938 -0.004202 0.004556 -0.000326 8 H -0.033465 0.582242 -0.004202 0.004938 -0.000326 0.004556 9 H 0.004938 -0.004202 0.578585 -0.035128 0.005396 -0.004669 10 H -0.004202 0.004938 -0.035128 0.578585 -0.004669 0.005396 11 H 0.004556 -0.000326 0.005396 -0.004669 0.583449 -0.034957 12 H -0.000326 0.004556 -0.004669 0.005396 -0.034957 0.583449 13 O -0.000003 -0.000003 0.003944 0.003944 0.001157 0.001157 14 H 0.000000 0.000000 0.000000 0.000000 -0.000112 -0.000112 15 H 0.000000 -0.000001 -0.000013 -0.000003 -0.000261 0.001276 16 H -0.000001 0.000000 -0.000003 -0.000013 0.001276 -0.000261 13 14 15 16 1 C -0.079020 0.347372 0.352405 0.352405 2 C 0.602046 -0.018105 -0.022928 -0.022928 3 C -0.097828 0.006094 0.004015 0.004015 4 C 0.008491 -0.000154 -0.000076 -0.000076 5 C 0.000573 0.000001 -0.000004 -0.000004 6 H 0.000004 0.000000 0.000000 0.000000 7 H -0.000003 0.000000 0.000000 -0.000001 8 H -0.000003 0.000000 -0.000001 0.000000 9 H 0.003944 0.000000 -0.000013 -0.000003 10 H 0.003944 0.000000 -0.000003 -0.000013 11 H 0.001157 -0.000112 -0.000261 0.001276 12 H 0.001157 -0.000112 0.001276 -0.000261 13 O 7.982518 0.006088 0.001320 0.001320 14 H 0.006088 0.523280 -0.021790 -0.021790 15 H 0.001320 -0.021790 0.547576 -0.027913 16 H 0.001320 -0.021790 -0.027913 0.547576 Mulliken charges: 1 1 C -0.528203 2 C 0.452305 3 C -0.348873 4 C -0.239980 5 C -0.446849 6 H 0.147714 7 H 0.139990 8 H 0.139990 9 H 0.150563 10 H 0.150563 11 H 0.153233 12 H 0.153233 13 O -0.435707 14 H 0.179229 15 H 0.166397 16 H 0.166397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016180 2 C 0.452305 3 C -0.042408 4 C 0.061145 5 C -0.019155 13 O -0.435707 Electronic spatial extent (au): = 819.7155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7095 Y= -2.5213 Z= 0.0000 Tot= 2.6193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2671 YY= -43.3941 ZZ= -36.7934 XY= -1.4217 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2178 YY= -4.9092 ZZ= 1.6914 XY= -1.4217 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0655 YYY= -2.7559 ZZZ= 0.0000 XYY= -0.2758 XXY= 4.1869 XXZ= 0.0000 XZZ= 1.9945 YZZ= 1.5097 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.5026 YYYY= -295.8036 ZZZZ= -62.2702 XXXY= -113.0020 XXXZ= 0.0000 YYYX= -121.0686 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -173.2810 XXZZ= -133.9342 YYZZ= -53.2793 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -39.1832 N-N= 2.350263592257D+02 E-N=-1.101551220290D+03 KE= 2.691653498341D+02 Symmetry A' KE= 2.576152462726D+02 Symmetry A" KE= 1.155010356149D+01 B after Tr= 0.032389 0.000000 0.010600 Rot= 1.000000 0.000000 -0.000509 0.000000 Ang= -0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 O,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.52116936 B2=1.52514313 B3=1.52953791 B4=1.53159794 B5=1.09571358 B6=1.09724316 B7=1.09724316 B8=1.09626058 B9=1.09626058 B10=1.10133696 B11=1.10133696 B12=1.21667397 B13=1.09190597 B14=1.09728885 B15=1.09728885 A1=116.52100042 A2=114.09626854 A3=112.67162523 A4=111.11198156 A5=111.41787668 A6=111.41787668 A7=108.97456276 A8=108.97456276 A9=110.80438119 A10=110.80438119 A11=121.51387015 A12=109.79563834 A13=110.57069387 A14=110.57069387 D1=180. D2=180. D3=180. D4=-60.0230435 D5=60.0230435 D6=-57.42051939 D7=57.42051939 D8=57.91697729 D9=-57.91697729 D10=180. D11=180. D12=-59.04857325 D13=59.04857325 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C5H10O1\AVANAARTSEN\12-Feb-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\2-Pentanone\\0,1\ C,0.0287365232,0.0000000005,0.0278882022\C,-0.0757728541,-0.000000007, 1.545463247\C,1.238868093,0.0000000043,2.3186260749\C,1.0693207117,-0. 0000000039,3.8387378809\C,2.4084213203,0.0000000079,4.582109794\H,2.25 73689668,0.0000000016,5.6673615835\H,3.0064559657,-0.8848240016,4.3303 488047\H,3.006455946,0.8848240328,4.3303488121\H,0.4750220148,0.873564 5455,4.1311097311\H,0.4750220343,-0.873564569,4.1311097238\H,1.8256903 291,-0.8722979288,1.9904811778\H,1.8256903097,0.8722979533,1.990481185 1\O,-1.1542458498,-0.0000000214,2.1086608497\H,-0.9708114768,-0.000000 0088,-0.4116142919\H,0.5823411643,0.8810376724,-0.3204468905\H,0.58234 11838,-0.8810376562,-0.3204468979\\Version=EM64L-G09RevD.01\State=1-A' \HF=-271.7841497\RMSD=8.592e-09\RMSF=2.261e-05\Dipole=0.9268308,0.,-0. 4504569\Quadrupole=-3.8288468,1.2575502,2.5712966,0.,0.0627666,0.\PG=C S [SG(C5H2O1),X(H8)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 1 minutes 17.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 12 19:56:11 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/335214/Gau-3490.chk" ----------- 2-Pentanone ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0262718893,-0.000000002,0.0285620042 C,0,-0.0782374881,-0.0000000096,1.5461370491 C,0,1.236403459,0.0000000018,2.3192998769 C,0,1.0668560777,-0.0000000064,3.839411683 C,0,2.4059566863,0.0000000053,4.582783596 H,0,2.2549043328,-0.0000000009,5.6680353856 H,0,3.0039913317,-0.8848240042,4.3310226068 H,0,3.0039913121,0.8848240302,4.3310226142 H,0,0.4725573808,0.8735645429,4.1317835331 H,0,0.4725574003,-0.8735645715,4.1317835258 H,0,1.8232256951,-0.8722979313,1.9911549798 H,0,1.8232256757,0.8722979508,1.9911549871 O,0,-1.1567104838,-0.0000000239,2.1093346518 H,0,-0.9732761107,-0.0000000113,-0.4109404899 H,0,0.5798765303,0.8810376699,-0.3197730885 H,0,0.5798765499,-0.8810376587,-0.3197730959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0919 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0973 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5251 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.2167 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5295 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1013 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.1013 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5316 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0963 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0972 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 109.7956 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.5707 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.5707 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.5159 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.5159 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 106.8201 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.521 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 121.5139 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 121.9651 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.0963 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 107.9532 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 107.9532 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 110.8044 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 110.8044 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 104.7523 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.6716 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 108.9746 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 108.9746 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 110.1534 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 110.1534 calculate D2E/DX2 analytically ! ! A21 A(9,4,10) 105.6623 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.112 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 111.4179 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 111.4179 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 107.6015 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 107.6015 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 107.4926 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -59.0486 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) 120.9514 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 59.0486 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,13) -120.9514 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) -56.3642 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,12) 56.3642 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,11) 123.6358 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -123.6358 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -57.4205 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) 57.4205 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,5) 57.917 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,9) -179.5035 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,10) -64.6625 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -57.917 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,9) 64.6625 calculate D2E/DX2 analytically ! ! D21 D(12,3,4,10) 179.5035 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,7) -60.023 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) 60.023 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 58.0846 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,7) 178.0615 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,8) -61.8924 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -58.0846 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,7) 61.8924 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,8) -178.0615 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026272 0.000000 0.028562 2 6 0 -0.078237 0.000000 1.546137 3 6 0 1.236403 0.000000 2.319300 4 6 0 1.066856 0.000000 3.839412 5 6 0 2.405957 0.000000 4.582784 6 1 0 2.254904 0.000000 5.668035 7 1 0 3.003991 -0.884824 4.331023 8 1 0 3.003991 0.884824 4.331023 9 1 0 0.472557 0.873565 4.131784 10 1 0 0.472557 -0.873565 4.131784 11 1 0 1.823226 -0.872298 1.991155 12 1 0 1.823226 0.872298 1.991155 13 8 0 -1.156710 0.000000 2.109335 14 1 0 -0.973276 0.000000 -0.410940 15 1 0 0.579877 0.881038 -0.319773 16 1 0 0.579877 -0.881038 -0.319773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521169 0.000000 3 C 2.590733 1.525143 0.000000 4 C 3.950366 2.563269 1.529538 0.000000 5 C 5.138466 3.923320 2.547786 1.531598 0.000000 6 H 6.063865 4.736412 3.500196 2.180670 1.095714 7 H 5.306684 4.247191 2.820338 2.185655 1.097243 8 H 5.306684 4.247191 2.820338 2.185655 1.097243 9 H 4.218852 2.784252 2.152132 1.096261 2.168997 10 H 4.218852 2.784252 2.152132 1.096261 2.168997 11 H 2.800307 2.138810 1.101337 2.179232 2.795893 12 H 2.800307 2.138810 1.101337 2.179232 2.795893 13 O 2.393546 1.216674 2.402307 2.817342 4.337113 14 H 1.091906 2.152033 3.512392 4.714619 6.029635 15 H 1.097289 2.165863 2.858664 4.279275 5.305267 16 H 1.097289 2.165863 2.858664 4.279275 5.305267 6 7 8 9 10 6 H 0.000000 7 H 1.769646 0.000000 8 H 1.769646 1.769648 0.000000 9 H 2.509969 3.088654 2.539287 0.000000 10 H 2.509969 2.539287 3.088654 1.747129 0.000000 11 H 3.803511 2.620944 3.155418 3.074838 2.531126 12 H 3.803511 3.155418 2.620944 2.531126 3.074838 13 O 4.929855 4.798984 4.798984 2.740060 2.740060 14 H 6.882957 6.252022 6.252022 4.846637 4.846637 15 H 6.279793 5.533941 5.244640 4.452856 4.786074 16 H 6.279793 5.244640 5.533941 4.786074 4.452856 11 12 13 14 15 11 H 0.000000 12 H 1.744596 0.000000 13 O 3.107232 3.107232 0.000000 14 H 3.788323 3.788323 2.526942 0.000000 15 H 3.156025 2.624192 3.113282 1.787966 0.000000 16 H 2.624192 3.156025 3.113282 1.787966 1.762075 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 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 2.468882 0.200594 0.000000 2 6 0 0.993824 0.572290 0.000000 3 6 0 0.000000 -0.584592 0.000000 4 6 0 -1.466034 -0.148438 0.000000 5 6 0 -2.434871 -1.334670 0.000000 6 1 0 -3.476199 -0.993754 0.000000 7 1 0 -2.293034 -1.967846 -0.884824 8 1 0 -2.293034 -1.967846 0.884824 9 1 0 -1.648501 0.488255 0.873565 10 1 0 -1.648501 0.488255 -0.873565 11 1 0 0.218999 -1.220264 -0.872298 12 1 0 0.218999 -1.220264 0.872298 13 8 0 0.630586 1.733476 0.000000 14 1 0 3.078504 1.106475 0.000000 15 1 0 2.713637 -0.405962 0.881038 16 1 0 2.713637 -0.405962 -0.881038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3338612 1.7769985 1.5194212 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.0263592256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.75D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/335214/Gau-3490.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") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=28339234. 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) = -271.784149738 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=28287762. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 5.29D-15 2.56D-09 XBig12= 4.29D+01 3.55D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.29D-15 2.56D-09 XBig12= 3.17D+00 3.63D-01. 39 vectors produced by pass 2 Test12= 5.29D-15 2.56D-09 XBig12= 2.32D-02 2.55D-02. 39 vectors produced by pass 3 Test12= 5.29D-15 2.56D-09 XBig12= 8.49D-05 1.89D-03. 39 vectors produced by pass 4 Test12= 5.29D-15 2.56D-09 XBig12= 8.44D-08 3.46D-05. 20 vectors produced by pass 5 Test12= 5.29D-15 2.56D-09 XBig12= 5.35D-11 8.07D-07. 3 vectors produced by pass 6 Test12= 5.29D-15 2.56D-09 XBig12= 3.61D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 218 with 39 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13572 -10.27416 -10.19280 -10.18954 -10.18138 Alpha occ. eigenvalues -- -10.17577 -1.03510 -0.79424 -0.74735 -0.69237 Alpha occ. eigenvalues -- -0.59820 -0.52429 -0.47550 -0.46301 -0.43797 Alpha occ. eigenvalues -- -0.43380 -0.40630 -0.39320 -0.39026 -0.34947 Alpha occ. eigenvalues -- -0.34658 -0.33847 -0.33145 -0.24275 Alpha virt. eigenvalues -- -0.00963 0.08333 0.10835 0.13811 0.14401 Alpha virt. eigenvalues -- 0.15407 0.16448 0.16719 0.18079 0.18852 Alpha virt. eigenvalues -- 0.20059 0.21817 0.23084 0.25824 0.31423 Alpha virt. eigenvalues -- 0.34357 0.49906 0.52530 0.54216 0.54384 Alpha virt. eigenvalues -- 0.55097 0.58573 0.58885 0.63935 0.68035 Alpha virt. eigenvalues -- 0.69902 0.69927 0.71147 0.77412 0.80734 Alpha virt. eigenvalues -- 0.81240 0.85168 0.87339 0.87817 0.89159 Alpha virt. eigenvalues -- 0.90013 0.90932 0.92653 0.94969 0.95353 Alpha virt. eigenvalues -- 0.95972 0.97524 1.01491 1.07903 1.08629 Alpha virt. eigenvalues -- 1.14072 1.36670 1.37786 1.42494 1.44662 Alpha virt. eigenvalues -- 1.51136 1.59032 1.64132 1.75018 1.75678 Alpha virt. eigenvalues -- 1.78111 1.83018 1.87395 1.90177 1.92110 Alpha virt. eigenvalues -- 1.95072 1.95913 2.00490 2.00510 2.09913 Alpha virt. eigenvalues -- 2.11297 2.20079 2.21274 2.31719 2.32416 Alpha virt. eigenvalues -- 2.33987 2.34307 2.43527 2.56027 2.58145 Alpha virt. eigenvalues -- 2.60551 2.61987 2.80680 2.96710 3.01267 Alpha virt. eigenvalues -- 3.96023 4.09127 4.20556 4.31147 4.41249 Alpha virt. eigenvalues -- 4.53452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357416 0.329388 -0.142479 0.005554 -0.000073 0.000002 2 C 0.329388 4.469006 0.286242 -0.023739 0.004034 -0.000071 3 C -0.142479 0.286242 5.362197 0.356329 -0.042530 0.004058 4 C 0.005554 -0.023739 0.356329 4.931694 0.355334 -0.028901 5 C -0.000073 0.004034 -0.042530 0.355334 5.085060 0.375667 6 H 0.000002 -0.000071 0.004058 -0.028901 0.375667 0.568348 7 H -0.000001 -0.000007 -0.005069 -0.032975 0.375187 -0.030865 8 H -0.000001 -0.000007 -0.005069 -0.032975 0.375187 -0.030865 9 H 0.000254 -0.002264 -0.041751 0.385287 -0.038428 -0.002509 10 H 0.000254 -0.002264 -0.041751 0.385287 -0.038428 -0.002509 11 H 0.002364 -0.025355 0.351200 -0.034550 -0.002364 -0.000036 12 H 0.002364 -0.025355 0.351200 -0.034550 -0.002364 -0.000036 13 O -0.079020 0.602046 -0.097828 0.008491 0.000573 0.000004 14 H 0.347372 -0.018105 0.006094 -0.000154 0.000001 0.000000 15 H 0.352405 -0.022928 0.004015 -0.000076 -0.000004 0.000000 16 H 0.352405 -0.022928 0.004015 -0.000076 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000001 0.000254 0.000254 0.002364 0.002364 2 C -0.000007 -0.000007 -0.002264 -0.002264 -0.025355 -0.025355 3 C -0.005069 -0.005069 -0.041751 -0.041751 0.351200 0.351200 4 C -0.032975 -0.032975 0.385287 0.385287 -0.034550 -0.034550 5 C 0.375187 0.375187 -0.038428 -0.038428 -0.002364 -0.002364 6 H -0.030865 -0.030865 -0.002509 -0.002509 -0.000036 -0.000036 7 H 0.582242 -0.033465 0.004938 -0.004202 0.004556 -0.000326 8 H -0.033465 0.582242 -0.004202 0.004938 -0.000326 0.004556 9 H 0.004938 -0.004202 0.578585 -0.035128 0.005396 -0.004669 10 H -0.004202 0.004938 -0.035128 0.578585 -0.004669 0.005396 11 H 0.004556 -0.000326 0.005396 -0.004669 0.583449 -0.034957 12 H -0.000326 0.004556 -0.004669 0.005396 -0.034957 0.583449 13 O -0.000003 -0.000003 0.003944 0.003944 0.001157 0.001157 14 H 0.000000 0.000000 0.000000 0.000000 -0.000112 -0.000112 15 H 0.000000 -0.000001 -0.000013 -0.000003 -0.000261 0.001276 16 H -0.000001 0.000000 -0.000003 -0.000013 0.001276 -0.000261 13 14 15 16 1 C -0.079020 0.347372 0.352405 0.352405 2 C 0.602046 -0.018105 -0.022928 -0.022928 3 C -0.097828 0.006094 0.004015 0.004015 4 C 0.008491 -0.000154 -0.000076 -0.000076 5 C 0.000573 0.000001 -0.000004 -0.000004 6 H 0.000004 0.000000 0.000000 0.000000 7 H -0.000003 0.000000 0.000000 -0.000001 8 H -0.000003 0.000000 -0.000001 0.000000 9 H 0.003944 0.000000 -0.000013 -0.000003 10 H 0.003944 0.000000 -0.000003 -0.000013 11 H 0.001157 -0.000112 -0.000261 0.001276 12 H 0.001157 -0.000112 0.001276 -0.000261 13 O 7.982518 0.006088 0.001320 0.001320 14 H 0.006088 0.523280 -0.021790 -0.021790 15 H 0.001320 -0.021790 0.547576 -0.027913 16 H 0.001320 -0.021790 -0.027913 0.547576 Mulliken charges: 1 1 C -0.528203 2 C 0.452305 3 C -0.348873 4 C -0.239980 5 C -0.446849 6 H 0.147714 7 H 0.139990 8 H 0.139990 9 H 0.150563 10 H 0.150563 11 H 0.153233 12 H 0.153233 13 O -0.435707 14 H 0.179229 15 H 0.166397 16 H 0.166397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016180 2 C 0.452305 3 C -0.042408 4 C 0.061145 5 C -0.019155 13 O -0.435707 APT charges: 1 1 C -0.115199 2 C 0.761073 3 C -0.052784 4 C 0.124176 5 C 0.098449 6 H -0.037971 7 H -0.032606 8 H -0.032606 9 H -0.033314 10 H -0.033314 11 H -0.019701 12 H -0.019701 13 O -0.633904 14 H 0.001996 15 H 0.012702 16 H 0.012702 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.087798 2 C 0.761073 3 C -0.092185 4 C 0.057548 5 C -0.004734 13 O -0.633904 Electronic spatial extent (au): = 819.7155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7095 Y= -2.5213 Z= 0.0000 Tot= 2.6193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2671 YY= -43.3941 ZZ= -36.7934 XY= -1.4217 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2178 YY= -4.9092 ZZ= 1.6914 XY= -1.4217 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0655 YYY= -2.7560 ZZZ= 0.0000 XYY= -0.2758 XXY= 4.1869 XXZ= 0.0000 XZZ= 1.9945 YZZ= 1.5097 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.5027 YYYY= -295.8036 ZZZZ= -62.2702 XXXY= -113.0020 XXXZ= 0.0000 YYYX= -121.0686 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -173.2810 XXZZ= -133.9342 YYZZ= -53.2793 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -39.1832 N-N= 2.350263592256D+02 E-N=-1.101551217868D+03 KE= 2.691653490403D+02 Symmetry A' KE= 2.576152456353D+02 Symmetry A" KE= 1.155010340496D+01 Exact polarizability: 63.233 2.061 56.726 0.000 0.000 44.983 Approx polarizability: 72.242 -5.182 86.796 0.000 0.000 65.439 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 --- -29.2606 -19.1049 -13.7300 -11.9975 -0.0009 -0.0007 Low frequencies --- -0.0005 83.6676 94.7031 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.3354031 3.1529745 18.7951262 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 -- -28.5976 83.4448 94.6877 Red. masses -- 1.3542 2.0900 1.4730 Frc consts -- 0.0007 0.0086 0.0078 IR Inten -- 0.4767 0.5445 0.0900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.12 2 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.00 -0.13 4 6 0.00 0.00 -0.11 0.00 0.00 0.16 0.00 0.00 0.01 5 6 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 0.08 6 1 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.20 7 1 0.07 -0.16 0.15 0.05 0.21 -0.29 -0.10 0.03 0.04 8 1 -0.07 0.16 0.15 -0.05 -0.21 -0.29 0.10 -0.03 0.04 9 1 -0.07 0.16 -0.25 -0.06 -0.17 0.28 0.08 -0.03 0.05 10 1 0.07 -0.16 -0.25 0.06 0.17 0.28 -0.08 0.03 0.05 11 1 0.09 -0.14 0.20 -0.03 -0.07 0.21 -0.04 0.13 -0.23 12 1 -0.09 0.14 0.20 0.03 0.07 0.21 0.04 -0.13 -0.23 13 8 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 -0.07 14 1 0.00 0.00 0.26 0.00 0.00 0.23 0.00 0.00 0.59 15 1 0.00 -0.36 -0.32 -0.01 -0.28 -0.22 -0.15 -0.39 -0.11 16 1 0.00 0.36 -0.32 0.01 0.28 -0.22 0.15 0.39 -0.11 4 5 6 A' A" A' Frequencies -- 172.9814 246.0711 339.9978 Red. masses -- 3.2046 1.0741 3.7611 Frc consts -- 0.0565 0.0383 0.2562 IR Inten -- 4.5582 0.0450 2.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.17 0.00 0.00 0.00 0.00 -0.10 -0.09 0.00 2 6 0.01 -0.08 0.00 0.00 0.00 0.01 -0.07 -0.07 0.00 3 6 0.09 -0.16 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 4 6 0.13 -0.03 0.00 0.00 0.00 -0.07 0.09 0.20 0.00 5 6 -0.12 0.18 0.00 0.00 0.00 0.01 0.30 0.10 0.00 6 1 -0.04 0.43 0.00 0.00 0.00 0.58 0.21 -0.17 0.00 7 1 -0.27 0.15 0.00 -0.40 0.26 -0.24 0.47 0.13 0.01 8 1 -0.27 0.15 0.00 0.40 -0.26 -0.24 0.47 0.13 -0.01 9 1 0.23 0.01 -0.01 -0.02 0.06 -0.12 0.12 0.20 0.01 10 1 0.23 0.01 0.01 0.02 -0.06 -0.12 0.12 0.20 -0.01 11 1 0.08 -0.15 -0.01 0.06 -0.09 0.12 -0.10 -0.03 0.00 12 1 0.08 -0.15 0.01 -0.06 0.09 0.12 -0.10 -0.03 0.00 13 8 -0.16 -0.14 0.00 0.00 0.00 0.01 -0.21 -0.11 0.00 14 1 -0.11 0.29 0.00 0.00 0.00 -0.02 -0.02 -0.15 0.00 15 1 0.19 0.22 0.00 0.01 0.02 0.01 -0.15 -0.12 0.00 16 1 0.19 0.22 0.00 -0.01 -0.02 0.01 -0.15 -0.12 0.00 7 8 9 A' A" A' Frequencies -- 392.3041 474.6870 593.5572 Red. masses -- 2.5887 1.9768 4.1792 Frc consts -- 0.2347 0.2624 0.8675 IR Inten -- 1.1168 0.0670 12.0694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.13 0.00 0.00 0.00 -0.02 0.31 -0.12 0.00 2 6 -0.04 0.13 0.00 0.00 0.00 0.27 0.15 0.09 0.00 3 6 0.15 -0.02 0.00 0.00 0.00 0.02 0.05 0.16 0.00 4 6 0.15 -0.13 0.00 0.00 0.00 -0.04 -0.10 0.04 0.00 5 6 -0.03 0.04 0.00 0.00 0.00 0.00 -0.08 -0.05 0.00 6 1 0.05 0.28 0.00 0.00 0.00 0.05 -0.09 -0.06 0.00 7 1 -0.19 0.01 0.00 -0.04 -0.01 0.00 -0.09 -0.05 0.00 8 1 -0.19 0.01 0.00 0.04 0.01 0.00 -0.09 -0.05 0.00 9 1 0.19 -0.10 -0.01 -0.04 0.05 -0.08 -0.18 0.01 0.00 10 1 0.19 -0.10 0.01 0.04 -0.05 -0.08 -0.18 0.01 0.00 11 1 0.26 0.03 0.00 0.07 0.41 -0.27 0.01 0.13 0.01 12 1 0.26 0.03 0.00 -0.07 -0.41 -0.27 0.01 0.13 -0.01 13 8 -0.08 0.12 0.00 0.00 0.00 -0.10 -0.27 -0.04 0.00 14 1 0.18 -0.34 0.00 0.00 0.00 -0.27 0.62 -0.32 0.00 15 1 -0.34 -0.22 -0.01 0.36 -0.05 -0.16 0.13 -0.20 -0.01 16 1 -0.34 -0.22 0.01 -0.36 0.05 -0.16 0.13 -0.20 0.01 10 11 12 A" A' A" Frequencies -- 731.3669 825.8010 843.5838 Red. masses -- 1.1552 2.9216 1.2452 Frc consts -- 0.3640 1.1739 0.5221 IR Inten -- 3.8290 0.9384 0.4633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.12 -0.03 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.00 -0.11 0.00 0.00 0.00 -0.03 3 6 0.00 0.00 0.07 0.10 0.32 0.00 0.00 0.00 0.11 4 6 0.00 0.00 0.06 0.04 -0.03 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 -0.08 0.12 0.32 0.00 0.00 0.00 0.19 7 1 0.10 0.19 -0.11 -0.23 -0.07 -0.02 -0.22 -0.31 0.14 8 1 -0.10 -0.19 -0.11 -0.23 -0.07 0.02 0.22 0.31 0.14 9 1 -0.15 0.40 -0.27 -0.13 -0.06 -0.01 -0.19 -0.26 0.10 10 1 0.15 -0.40 -0.27 -0.13 -0.06 0.01 0.19 0.26 0.10 11 1 -0.20 0.26 -0.18 0.21 0.32 0.03 -0.03 0.29 -0.12 12 1 0.20 -0.26 -0.18 0.21 0.32 -0.03 0.03 -0.29 -0.12 13 8 0.00 0.00 0.01 0.00 -0.15 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.09 -0.45 0.19 0.00 0.00 0.00 0.14 15 1 -0.17 0.03 0.05 0.09 0.09 0.02 -0.27 0.06 0.07 16 1 0.17 -0.03 0.05 0.09 0.09 -0.02 0.27 -0.06 0.07 13 14 15 A' A' A" Frequencies -- 909.8395 969.3434 987.6199 Red. masses -- 2.4261 1.5374 1.2354 Frc consts -- 1.1833 0.8511 0.7099 IR Inten -- 9.7692 4.8520 1.1915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.08 0.00 0.05 -0.13 0.00 0.00 0.00 0.10 2 6 0.12 -0.01 0.00 -0.12 0.00 0.00 0.00 0.00 -0.08 3 6 0.18 -0.02 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 4 6 -0.04 0.15 0.00 0.00 0.02 0.00 0.00 0.00 0.03 5 6 -0.16 -0.06 0.00 -0.07 0.01 0.00 0.00 0.00 -0.05 6 1 -0.33 -0.58 0.00 -0.19 -0.36 0.00 0.00 0.00 0.12 7 1 0.16 -0.04 0.03 0.18 0.03 0.03 -0.14 -0.20 0.07 8 1 0.16 -0.04 -0.03 0.18 0.03 -0.03 0.14 0.20 0.07 9 1 0.08 0.18 0.00 0.17 0.08 -0.01 -0.28 0.02 -0.04 10 1 0.08 0.18 0.00 0.17 0.08 0.01 0.28 -0.02 -0.04 11 1 0.19 -0.02 0.00 0.27 0.07 0.00 -0.37 -0.08 -0.03 12 1 0.19 -0.02 0.00 0.27 0.07 0.00 0.37 0.08 -0.03 13 8 0.02 -0.07 0.00 -0.02 0.06 0.00 0.00 0.00 0.02 14 1 0.10 -0.07 0.00 -0.37 0.16 0.00 0.00 0.00 -0.20 15 1 -0.32 -0.03 -0.02 0.39 0.08 0.04 0.39 -0.12 -0.10 16 1 -0.32 -0.03 0.02 0.39 0.08 -0.04 -0.39 0.12 -0.10 16 17 18 A' A' A" Frequencies -- 1057.4336 1138.3490 1153.7478 Red. masses -- 2.5603 2.1380 1.8608 Frc consts -- 1.6867 1.6324 1.4594 IR Inten -- 0.1473 0.1343 1.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.03 0.07 0.00 0.00 0.00 0.09 2 6 -0.02 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.18 3 6 -0.10 0.03 0.00 -0.14 0.14 0.00 0.00 0.00 0.14 4 6 0.23 0.16 0.00 0.10 -0.17 0.00 0.00 0.00 -0.11 5 6 -0.08 -0.20 0.00 -0.08 0.08 0.00 0.00 0.00 0.07 6 1 -0.01 0.03 0.00 -0.22 -0.39 0.00 0.00 0.00 -0.14 7 1 -0.30 -0.25 -0.01 0.33 0.09 0.06 0.14 0.22 -0.07 8 1 -0.30 -0.25 0.01 0.33 0.09 -0.06 -0.14 -0.22 -0.07 9 1 0.35 0.20 0.00 0.36 -0.07 -0.02 0.25 -0.19 0.08 10 1 0.35 0.20 0.00 0.36 -0.07 0.02 -0.25 0.19 0.08 11 1 -0.34 -0.03 -0.01 -0.05 0.16 0.01 0.21 0.33 -0.07 12 1 -0.34 -0.03 0.01 -0.05 0.16 -0.01 -0.21 -0.33 -0.07 13 8 -0.01 0.03 0.00 0.02 -0.06 0.00 0.00 0.00 0.03 14 1 -0.03 0.02 0.00 0.27 -0.10 0.00 0.00 0.00 -0.20 15 1 0.05 0.01 0.00 -0.14 -0.06 -0.04 0.28 -0.12 -0.08 16 1 0.05 0.01 0.00 -0.14 -0.06 0.04 -0.28 0.12 -0.08 19 20 21 A' A" A" Frequencies -- 1193.7674 1265.4619 1337.1696 Red. masses -- 2.1624 1.3474 1.0878 Frc consts -- 1.8156 1.2712 1.1460 IR Inten -- 73.7271 0.0004 0.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 2 6 0.25 0.09 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 3 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 4 6 0.03 -0.08 0.00 0.00 0.00 0.12 0.00 0.00 -0.03 5 6 -0.03 0.05 0.00 0.00 0.00 -0.11 0.00 0.00 -0.05 6 1 -0.09 -0.15 0.00 0.00 0.00 0.19 0.00 0.00 0.04 7 1 0.13 0.04 0.03 -0.13 -0.27 0.08 -0.07 -0.11 0.02 8 1 0.13 0.04 -0.03 0.13 0.27 0.08 0.07 0.11 0.02 9 1 -0.01 -0.09 0.00 0.21 0.30 -0.05 0.56 0.10 0.01 10 1 -0.01 -0.09 0.00 -0.21 -0.30 -0.05 -0.56 -0.10 0.01 11 1 -0.40 -0.15 0.01 0.46 0.12 0.02 -0.39 -0.02 -0.02 12 1 -0.40 -0.15 -0.01 -0.46 -0.12 0.02 0.39 0.02 -0.02 13 8 -0.06 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.57 0.23 0.00 0.00 0.00 -0.08 0.00 0.00 0.05 15 1 0.08 0.13 0.10 0.05 -0.04 -0.02 -0.01 0.02 0.01 16 1 0.08 0.13 -0.10 -0.05 0.04 -0.02 0.01 -0.02 0.01 22 23 24 A' A' A' Frequencies -- 1337.9545 1408.9498 1419.2142 Red. masses -- 1.5618 1.2927 1.7130 Frc consts -- 1.6473 1.5120 2.0329 IR Inten -- 13.5403 16.9377 41.1925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.13 -0.03 0.00 0.08 -0.01 0.00 2 6 -0.11 -0.03 0.00 -0.02 0.00 0.00 -0.09 -0.04 0.00 3 6 0.13 0.03 0.00 -0.04 -0.02 0.00 0.15 0.08 0.00 4 6 0.12 0.01 0.00 0.06 0.03 0.00 -0.13 -0.05 0.00 5 6 -0.05 0.05 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 6 1 -0.13 -0.21 0.00 -0.04 -0.07 0.00 0.06 0.09 0.00 7 1 0.08 -0.04 0.07 -0.01 -0.04 0.04 -0.02 0.07 -0.07 8 1 0.08 -0.04 -0.07 -0.01 -0.04 -0.04 -0.02 0.07 0.07 9 1 -0.46 -0.18 0.01 -0.20 -0.07 0.02 0.38 0.16 -0.04 10 1 -0.46 -0.18 -0.01 -0.20 -0.07 -0.02 0.38 0.16 0.04 11 1 -0.38 -0.12 -0.01 0.12 0.07 -0.02 -0.38 -0.22 0.08 12 1 -0.38 -0.12 0.01 0.12 0.07 0.02 -0.38 -0.22 -0.08 13 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.15 -0.07 0.00 -0.37 0.30 0.00 -0.15 0.14 0.00 15 1 0.09 -0.05 -0.06 -0.50 0.05 0.22 -0.23 -0.03 0.07 16 1 0.09 -0.05 0.06 -0.50 0.05 -0.22 -0.23 -0.03 -0.07 25 26 27 A' A' A' Frequencies -- 1439.4828 1482.4170 1495.8982 Red. masses -- 1.2485 1.0808 1.0634 Frc consts -- 1.5242 1.3994 1.4021 IR Inten -- 1.2485 2.6286 16.5343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 -0.04 0.06 0.00 -0.02 0.02 0.00 4 6 0.03 0.02 0.00 0.02 0.00 0.00 0.01 0.00 0.00 5 6 -0.10 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.13 0.55 0.00 -0.01 -0.04 0.00 -0.01 -0.01 0.00 7 1 0.44 0.31 -0.19 -0.02 -0.01 0.01 0.00 0.00 0.00 8 1 0.44 0.31 0.19 -0.02 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.08 -0.02 0.01 -0.07 0.04 -0.05 -0.04 0.01 -0.01 10 1 -0.08 -0.02 -0.01 -0.07 0.04 0.05 -0.04 0.01 0.01 11 1 0.01 -0.02 0.01 0.19 -0.46 0.41 0.10 -0.16 0.15 12 1 0.01 -0.02 -0.01 0.19 -0.46 -0.41 0.10 -0.16 -0.15 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 -0.01 0.01 0.00 0.13 -0.10 0.00 -0.30 0.24 0.00 15 1 -0.02 0.01 0.01 0.00 0.18 0.13 0.01 -0.49 -0.35 16 1 -0.02 0.01 -0.01 0.00 0.18 -0.13 0.01 -0.49 0.35 28 29 30 A" A' A" Frequencies -- 1504.9251 1517.4158 1529.7561 Red. masses -- 1.0485 1.0591 1.0415 Frc consts -- 1.3991 1.4368 1.4360 IR Inten -- 10.4774 2.5812 5.7124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 0.02 -0.05 -0.19 0.00 0.00 0.00 0.71 7 1 0.01 0.00 0.00 -0.14 0.24 -0.20 0.49 0.00 0.05 8 1 -0.01 0.00 0.00 -0.14 0.24 0.20 -0.49 0.00 0.05 9 1 -0.01 0.00 0.00 0.14 -0.44 0.37 -0.01 -0.04 0.00 10 1 0.01 0.00 0.00 0.14 -0.44 -0.37 0.01 0.04 0.00 11 1 0.04 0.02 0.00 0.01 -0.04 0.04 -0.02 0.00 0.00 12 1 -0.04 -0.02 0.00 0.01 -0.04 -0.04 0.02 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.73 0.01 0.00 0.00 0.00 0.00 -0.02 15 1 0.38 0.29 0.06 0.00 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.38 -0.29 0.06 0.00 0.01 0.00 0.01 0.01 0.00 31 32 33 A' A' A' Frequencies -- 1536.7617 1814.9745 3014.0707 Red. masses -- 1.0726 10.2147 1.0601 Frc consts -- 1.4925 19.8252 5.6745 IR Inten -- 4.2177 129.9238 14.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.21 0.69 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.02 -0.03 0.00 0.02 -0.06 0.00 4 6 -0.04 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.08 0.32 0.00 0.02 0.04 0.00 -0.03 0.01 0.00 7 1 0.22 -0.39 0.33 -0.01 -0.01 0.00 0.01 -0.03 -0.04 8 1 0.22 -0.39 -0.33 -0.01 -0.01 0.00 0.01 -0.03 0.04 9 1 0.14 -0.24 0.23 0.03 0.03 0.02 0.01 -0.03 -0.04 10 1 0.14 -0.24 -0.23 0.03 0.03 -0.02 0.01 -0.03 0.04 11 1 0.01 -0.05 0.04 -0.10 -0.16 0.08 -0.13 0.39 0.56 12 1 0.01 -0.05 -0.04 -0.10 -0.16 -0.08 -0.13 0.39 -0.56 13 8 0.00 0.00 0.00 0.14 -0.45 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.23 0.15 0.00 0.02 0.04 0.00 15 1 0.00 0.00 0.00 0.12 -0.12 -0.10 0.02 -0.04 0.07 16 1 0.00 0.00 0.00 0.12 -0.12 0.10 0.02 -0.04 -0.07 34 35 36 A" A' A' Frequencies -- 3039.5210 3040.1569 3048.6904 Red. masses -- 1.0990 1.0366 1.0384 Frc consts -- 5.9820 5.6446 5.6862 IR Inten -- 9.8058 28.4304 6.3990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.44 -0.16 0.00 -0.02 0.01 0.00 7 1 0.00 0.01 0.01 -0.09 0.35 0.51 0.00 -0.02 -0.02 8 1 0.00 -0.01 0.01 -0.09 0.35 -0.51 0.00 -0.02 0.02 9 1 0.02 -0.08 -0.10 0.01 -0.03 -0.04 0.00 0.02 0.03 10 1 -0.02 0.08 -0.10 0.01 -0.03 0.04 0.00 0.02 -0.03 11 1 -0.13 0.41 0.54 -0.01 0.02 0.04 0.02 -0.05 -0.07 12 1 0.13 -0.41 0.54 -0.01 0.02 -0.04 0.02 -0.05 0.07 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.02 0.00 0.21 0.32 0.00 15 1 -0.01 0.03 -0.04 0.01 -0.02 0.03 0.14 -0.35 0.53 16 1 0.01 -0.03 -0.04 0.01 -0.02 -0.03 0.14 -0.35 -0.53 37 38 39 A' A" A" Frequencies -- 3062.9799 3087.2253 3105.4041 Red. masses -- 1.0609 1.1025 1.0996 Frc consts -- 5.8643 6.1912 6.2479 IR Inten -- 20.0423 0.4192 7.2774 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 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.02 -0.07 0.00 0.00 0.00 0.06 0.00 0.00 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.01 6 1 0.15 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.07 0.29 0.41 -0.01 0.04 0.05 8 1 0.00 0.00 0.00 0.07 -0.29 0.41 0.01 -0.04 0.05 9 1 -0.11 0.39 0.56 0.08 -0.28 -0.38 -0.01 0.03 0.04 10 1 -0.11 0.39 -0.56 -0.08 0.28 -0.38 0.01 -0.03 0.04 11 1 -0.01 0.03 0.05 0.02 -0.06 -0.07 0.01 -0.03 -0.03 12 1 -0.01 0.03 -0.05 -0.02 0.06 -0.07 -0.01 0.03 -0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 1 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.16 0.40 -0.55 16 1 0.00 0.01 0.02 -0.01 0.01 0.02 0.16 -0.40 -0.55 40 41 42 A" A' A' Frequencies -- 3111.9863 3113.9733 3164.1572 Red. masses -- 1.1039 1.1009 1.1017 Frc consts -- 6.2990 6.2897 6.4987 IR Inten -- 70.5786 40.8484 11.5037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.09 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.07 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.06 -0.07 0.05 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.82 -0.27 0.00 0.00 0.00 0.00 7 1 0.07 -0.28 -0.39 0.03 -0.18 -0.27 0.00 0.00 0.00 8 1 -0.07 0.28 -0.39 0.03 -0.18 0.27 0.00 0.00 0.00 9 1 0.08 -0.29 -0.40 0.02 -0.06 -0.08 0.00 0.00 0.00 10 1 -0.08 0.29 -0.40 0.02 -0.06 0.08 0.00 0.00 0.00 11 1 0.02 -0.05 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.02 0.05 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.77 0.00 15 1 -0.02 0.04 -0.06 0.00 0.00 0.00 -0.06 0.13 -0.22 16 1 0.02 -0.04 -0.06 0.00 0.00 0.00 -0.06 0.13 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 86.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 216.555226 1015.612099 1187.782053 X 0.913060 -0.407825 0.000000 Y 0.407825 0.913060 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39996 0.08528 0.07292 Rotational constants (GHZ): 8.33386 1.77700 1.51942 1 imaginary frequencies ignored. Zero-point vibrational energy 371363.5 (Joules/Mol) 88.75801 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.06 136.23 248.88 354.04 489.18 (Kelvin) 564.44 682.97 854.00 1052.27 1188.14 1213.73 1309.05 1394.67 1420.96 1521.41 1637.83 1659.98 1717.56 1820.72 1923.89 1925.02 2027.16 2041.93 2071.09 2132.86 2152.26 2165.25 2183.22 2200.98 2211.05 2611.34 4336.57 4373.19 4374.10 4386.38 4406.94 4441.82 4467.98 4477.45 4480.31 4552.51 Zero-point correction= 0.141445 (Hartree/Particle) Thermal correction to Energy= 0.148523 Thermal correction to Enthalpy= 0.149467 Thermal correction to Gibbs Free Energy= 0.110202 Sum of electronic and zero-point Energies= -271.642705 Sum of electronic and thermal Energies= -271.635627 Sum of electronic and thermal Enthalpies= -271.634683 Sum of electronic and thermal Free Energies= -271.673947 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.200 24.398 82.640 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.271 Rotational 0.889 2.981 27.060 Vibrational 91.422 18.436 16.309 Vibration 1 0.600 1.961 3.808 Vibration 2 0.603 1.953 3.561 Vibration 3 0.626 1.876 2.403 Vibration 4 0.661 1.769 1.759 Vibration 5 0.720 1.596 1.212 Vibration 6 0.760 1.487 0.991 Vibration 7 0.831 1.306 0.725 Vibration 8 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.204418D-50 -50.689481 -116.716843 Total V=0 0.234700D+15 14.370513 33.089329 Vib (Bot) 0.355959D-63 -63.448601 -146.095802 Vib (Bot) 1 0.246668D+01 0.392113 0.902873 Vib (Bot) 2 0.216959D+01 0.336377 0.774536 Vib (Bot) 3 0.116387D+01 0.065906 0.151754 Vib (Bot) 4 0.794618D+00 -0.099841 -0.229893 Vib (Bot) 5 0.546137D+00 -0.262699 -0.604886 Vib (Bot) 6 0.456877D+00 -0.340201 -0.783342 Vib (Bot) 7 0.353932D+00 -0.451080 -1.038651 Vib (Bot) 8 0.253233D+00 -0.596479 -1.373445 Vib (V=0) 0.408689D+02 1.611393 3.710369 Vib (V=0) 1 0.301684D+01 0.479553 1.104211 Vib (V=0) 2 0.272645D+01 0.435598 1.003002 Vib (V=0) 3 0.176673D+01 0.247170 0.569130 Vib (V=0) 4 0.143884D+01 0.158012 0.363836 Vib (V=0) 5 0.124045D+01 0.093579 0.215474 Vib (V=0) 6 0.117730D+01 0.070887 0.163224 Vib (V=0) 7 0.111259D+01 0.046336 0.106692 Vib (V=0) 8 0.106047D+01 0.025499 0.058713 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313875D+08 7.496757 17.261921 Rotational 0.182963D+06 5.262363 12.117039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010444 0.000000000 -0.000031301 2 6 -0.000025591 0.000000000 -0.000087980 3 6 0.000095917 0.000000000 0.000021123 4 6 -0.000009700 0.000000000 0.000005320 5 6 0.000009421 0.000000000 0.000015860 6 1 -0.000006785 0.000000000 -0.000000364 7 1 0.000004232 0.000001688 -0.000003153 8 1 0.000004232 -0.000001688 -0.000003153 9 1 0.000010101 0.000000354 -0.000006102 10 1 0.000010101 -0.000000354 -0.000006102 11 1 -0.000018029 -0.000000286 0.000011543 12 1 -0.000018029 0.000000286 0.000011543 13 8 -0.000033924 0.000000000 0.000025178 14 1 0.000008744 0.000000000 0.000009697 15 1 -0.000020567 0.000007972 0.000018946 16 1 -0.000020567 -0.000007972 0.000018946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095917 RMS 0.000022612 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088777 RMS 0.000014995 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 --- -0.00012 0.00136 0.00177 0.00252 0.02645 Eigenvalues --- 0.03387 0.03820 0.03970 0.04268 0.04728 Eigenvalues --- 0.04778 0.05651 0.05754 0.07182 0.08064 Eigenvalues --- 0.09999 0.12352 0.12558 0.12623 0.12758 Eigenvalues --- 0.13684 0.13699 0.16251 0.18401 0.19811 Eigenvalues --- 0.21241 0.22611 0.28253 0.29322 0.30771 Eigenvalues --- 0.31745 0.32235 0.33220 0.33342 0.33498 Eigenvalues --- 0.33597 0.33677 0.34244 0.34362 0.34640 Eigenvalues --- 0.35336 0.86291 Eigenvalue 1 is -1.23D-04 should be greater than 0.000000 Eigenvector: D4 D6 D3 D5 D2 1 0.35658 0.35658 0.34862 0.34862 0.31908 D1 D9 D8 D12 D11 1 0.31113 0.22971 0.22971 0.22171 0.22171 Angle between quadratic step and forces= 40.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029059 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.32D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87459 -0.00001 0.00000 -0.00007 -0.00007 2.87453 R2 2.06340 -0.00001 0.00000 -0.00003 -0.00003 2.06337 R3 2.07358 -0.00001 0.00000 -0.00004 -0.00004 2.07354 R4 2.07358 -0.00001 0.00000 -0.00004 -0.00004 2.07354 R5 2.88210 0.00009 0.00000 0.00039 0.00039 2.88249 R6 2.29918 0.00004 0.00000 0.00004 0.00004 2.29922 R7 2.89041 0.00000 0.00000 0.00002 0.00002 2.89043 R8 2.08123 -0.00001 0.00000 -0.00005 -0.00005 2.08117 R9 2.08123 -0.00001 0.00000 -0.00005 -0.00005 2.08117 R10 2.89430 0.00001 0.00000 0.00004 0.00004 2.89434 R11 2.07163 -0.00001 0.00000 -0.00002 -0.00002 2.07161 R12 2.07163 -0.00001 0.00000 -0.00002 -0.00002 2.07161 R13 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 R14 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R15 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 A1 1.91630 0.00000 0.00000 -0.00007 -0.00007 1.91623 A2 1.92982 -0.00002 0.00000 -0.00012 -0.00012 1.92970 A3 1.92982 -0.00002 0.00000 -0.00012 -0.00012 1.92970 A4 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A5 1.91141 0.00000 0.00000 0.00000 0.00000 1.91141 A6 1.86436 0.00003 0.00000 0.00032 0.00032 1.86469 A7 2.03368 0.00002 0.00000 0.00009 0.00009 2.03377 A8 2.12082 -0.00001 0.00000 0.00002 0.00002 2.12083 A9 2.12869 -0.00002 0.00000 -0.00011 -0.00011 2.12858 A10 1.99136 -0.00001 0.00000 -0.00017 -0.00017 1.99118 A11 1.88414 0.00000 0.00000 -0.00002 -0.00002 1.88412 A12 1.88414 0.00000 0.00000 -0.00002 -0.00002 1.88412 A13 1.93390 0.00000 0.00000 -0.00001 -0.00001 1.93390 A14 1.93390 0.00000 0.00000 -0.00001 -0.00001 1.93390 A15 1.82827 0.00001 0.00000 0.00027 0.00027 1.82854 A16 1.96649 0.00003 0.00000 0.00019 0.00019 1.96668 A17 1.90196 -0.00001 0.00000 -0.00007 -0.00007 1.90189 A18 1.90196 -0.00001 0.00000 -0.00007 -0.00007 1.90189 A19 1.92254 -0.00001 0.00000 -0.00006 -0.00006 1.92248 A20 1.92254 -0.00001 0.00000 -0.00006 -0.00006 1.92248 A21 1.84416 0.00001 0.00000 0.00007 0.00007 1.84423 A22 1.93927 -0.00001 0.00000 -0.00013 -0.00013 1.93914 A23 1.94461 0.00000 0.00000 0.00004 0.00004 1.94465 A24 1.94461 0.00000 0.00000 0.00004 0.00004 1.94465 A25 1.87800 0.00000 0.00000 0.00004 0.00004 1.87804 A26 1.87800 0.00000 0.00000 0.00004 0.00004 1.87804 A27 1.87610 0.00000 0.00000 -0.00003 -0.00003 1.87607 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03059 -0.00001 0.00000 -0.00012 -0.00012 -1.03072 D4 2.11100 -0.00001 0.00000 -0.00012 -0.00012 2.11088 D5 1.03059 0.00001 0.00000 0.00012 0.00012 1.03072 D6 -2.11100 0.00001 0.00000 0.00012 0.00012 -2.11088 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.98374 -0.00001 0.00000 -0.00015 -0.00015 -0.98389 D9 0.98374 0.00001 0.00000 0.00015 0.00015 0.98389 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15785 -0.00001 0.00000 -0.00015 -0.00015 2.15771 D12 -2.15785 0.00001 0.00000 0.00015 0.00015 -2.15771 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.00218 0.00000 0.00000 0.00000 0.00000 -1.00218 D15 1.00218 0.00000 0.00000 0.00000 0.00000 1.00218 D16 1.01084 0.00000 0.00000 0.00016 0.00016 1.01101 D17 -3.13293 0.00001 0.00000 0.00016 0.00016 -3.13277 D18 -1.12857 0.00000 0.00000 0.00017 0.00017 -1.12840 D19 -1.01084 0.00000 0.00000 -0.00016 -0.00016 -1.01101 D20 1.12857 0.00000 0.00000 -0.00017 -0.00017 1.12840 D21 3.13293 -0.00001 0.00000 -0.00016 -0.00016 3.13277 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04760 0.00000 0.00000 -0.00001 -0.00001 -1.04761 D24 1.04760 0.00000 0.00000 0.00001 0.00001 1.04761 D25 1.01377 0.00000 0.00000 0.00001 0.00001 1.01377 D26 3.10776 0.00000 0.00000 -0.00001 -0.00001 3.10775 D27 -1.08023 0.00000 0.00000 0.00002 0.00002 -1.08021 D28 -1.01377 0.00000 0.00000 -0.00001 -0.00001 -1.01377 D29 1.08023 0.00000 0.00000 -0.00002 -0.00002 1.08021 D30 -3.10776 0.00000 0.00000 0.00001 0.00001 -3.10775 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-4.439727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5251 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.2167 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1013 -DE/DX = 0.0 ! ! R9 R(3,12) 1.1013 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5316 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0963 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0957 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0972 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.7956 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.5707 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.5707 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.5159 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5159 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.8201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.521 -DE/DX = 0.0 ! ! A8 A(1,2,13) 121.5139 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.9651 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.0963 -DE/DX = 0.0 ! ! A11 A(2,3,11) 107.9532 -DE/DX = 0.0 ! ! A12 A(2,3,12) 107.9532 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.8044 -DE/DX = 0.0 ! ! A14 A(4,3,12) 110.8044 -DE/DX = 0.0 ! ! A15 A(11,3,12) 104.7523 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.6716 -DE/DX = 0.0 ! ! A17 A(3,4,9) 108.9746 -DE/DX = 0.0 ! ! A18 A(3,4,10) 108.9746 -DE/DX = 0.0 ! ! A19 A(5,4,9) 110.1534 -DE/DX = 0.0 ! ! A20 A(5,4,10) 110.1534 -DE/DX = 0.0 ! ! A21 A(9,4,10) 105.6623 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.112 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.4179 -DE/DX = 0.0 ! ! A24 A(4,5,8) 111.4179 -DE/DX = 0.0 ! ! A25 A(6,5,7) 107.6015 -DE/DX = 0.0 ! ! A26 A(6,5,8) 107.6015 -DE/DX = 0.0 ! ! A27 A(7,5,8) 107.4926 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.0486 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 120.9514 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 59.0486 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -120.9514 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -56.3642 -DE/DX = 0.0 ! ! D9 D(1,2,3,12) 56.3642 -DE/DX = 0.0 ! ! D10 D(13,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,11) 123.6358 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -123.6358 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -57.4205 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 57.4205 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) 57.917 -DE/DX = 0.0 ! ! D17 D(11,3,4,9) -179.5035 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) -64.6625 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -57.917 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) 64.6625 -DE/DX = 0.0 ! ! D21 D(12,3,4,10) 179.5035 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -60.023 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 60.023 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 58.0846 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 178.0615 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -61.8924 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -58.0846 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 61.8924 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 55.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 12 19:58:07 2019.