Entering Gaussian System, Link 0=g09 Input=016-o-benzoquinona.com Output=016-o-benzoquinona.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-2533.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 2534. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 4-May-2014 ****************************************** %chk=016-o-benzoquinona Default route: MaxDisk=10GB ------------------------------- #rhf 4-31g** mp2 opt scf=direct ------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- o-benzoquinona -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 r2 C 2 r3 1 a3 C 3 r4 2 a4 1 d4 0 C 4 r5 3 a5 2 d5 0 C 5 r6 4 a6 3 d6 0 C 6 r7 5 a7 4 d7 0 H 3 r8 2 a8 1 d8 0 H 4 r9 3 a9 2 d9 0 O 7 r10 6 a10 5 d10 0 H 5 r11 4 a11 3 d11 0 H 6 r12 5 a12 4 d12 0 Variables: r2 1.2139 r3 1.4819 a3 121.47 r4 1.3404 a4 121.53 d4 180. r5 1.4516 a5 121.77 d5 0. r6 1.3404 a6 121.77 d6 0. r7 1.4819 a7 121.53 d7 0. r8 1.0971 a8 117.09 d8 0. r9 1.0963 a9 120.94 d9 180. r10 1.2139 a10 121.47 d10 180. r11 1.0963 a11 117.29 d11 180. r12 1.0971 a12 121.39 d12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2139 estimate D2E/DX2 ! ! R2 R(2,3) 1.4819 estimate D2E/DX2 ! ! R3 R(2,7) 1.5314 estimate D2E/DX2 ! ! R4 R(3,4) 1.3404 estimate D2E/DX2 ! ! R5 R(3,8) 1.0971 estimate D2E/DX2 ! ! R6 R(4,5) 1.4516 estimate D2E/DX2 ! ! R7 R(4,9) 1.0963 estimate D2E/DX2 ! ! R8 R(5,6) 1.3404 estimate D2E/DX2 ! ! R9 R(5,11) 1.0963 estimate D2E/DX2 ! ! R10 R(6,7) 1.4819 estimate D2E/DX2 ! ! R11 R(6,12) 1.0971 estimate D2E/DX2 ! ! R12 R(7,10) 1.2139 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.47 estimate D2E/DX2 ! ! A2 A(1,2,7) 121.83 estimate D2E/DX2 ! ! A3 A(3,2,7) 116.7 estimate D2E/DX2 ! ! A4 A(2,3,4) 121.53 estimate D2E/DX2 ! ! A5 A(2,3,8) 117.09 estimate D2E/DX2 ! ! A6 A(4,3,8) 121.38 estimate D2E/DX2 ! ! A7 A(3,4,5) 121.77 estimate D2E/DX2 ! ! A8 A(3,4,9) 120.94 estimate D2E/DX2 ! ! A9 A(5,4,9) 117.29 estimate D2E/DX2 ! ! A10 A(4,5,6) 121.77 estimate D2E/DX2 ! ! A11 A(4,5,11) 117.29 estimate D2E/DX2 ! ! A12 A(6,5,11) 120.94 estimate D2E/DX2 ! ! A13 A(5,6,7) 121.53 estimate D2E/DX2 ! ! A14 A(5,6,12) 121.39 estimate D2E/DX2 ! ! A15 A(7,6,12) 117.08 estimate D2E/DX2 ! ! A16 A(2,7,6) 116.7 estimate D2E/DX2 ! ! A17 A(2,7,10) 121.83 estimate D2E/DX2 ! ! A18 A(6,7,10) 121.47 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D3 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(7,2,3,8) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,7,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,7,10) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D15 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(9,4,5,11) 0.0 estimate D2E/DX2 ! ! D17 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D19 D(11,5,6,7) 180.0 estimate D2E/DX2 ! ! D20 D(11,5,6,12) 0.0 estimate D2E/DX2 ! ! D21 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D23 D(12,6,7,2) 180.0 estimate D2E/DX2 ! ! D24 D(12,6,7,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.213900 3 6 0 1.263933 0.000000 1.987529 4 6 0 1.265336 0.000000 3.327928 5 6 0 0.032033 0.000000 4.093503 6 6 0 -1.168579 0.000000 3.497514 7 6 0 -1.301085 0.000000 2.021550 8 1 0 2.199964 0.000000 1.415276 9 1 0 2.206229 0.000000 3.890595 10 8 0 -2.388954 0.000000 1.482946 11 1 0 0.118811 0.000000 5.186363 12 1 0 -2.096836 0.000000 4.082295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213900 0.000000 3 C 2.355376 1.481900 0.000000 4 C 3.560363 2.463776 1.340400 0.000000 5 C 4.093628 2.879781 2.439816 1.451600 0.000000 6 C 3.687571 2.565243 2.863070 2.439816 1.340400 7 C 2.404056 1.531378 2.565243 2.879781 2.463776 8 H 2.615884 2.209161 1.097100 2.128795 3.445697 9 H 4.472603 3.468738 2.123578 1.096300 2.183644 10 O 2.811802 2.404056 3.687571 4.093628 3.560363 11 H 5.187724 3.974240 3.397624 2.183644 1.096300 12 H 4.589319 3.553084 3.960152 3.445761 2.128898 6 7 8 9 10 6 C 0.000000 7 C 1.481900 0.000000 8 H 3.960152 3.553155 0.000000 9 H 3.397624 3.974240 2.475327 0.000000 10 O 2.355376 1.213900 4.589417 5.187724 0.000000 11 H 2.123578 3.468738 4.307238 2.456895 4.472603 12 H 1.097100 2.209047 5.057220 4.307333 2.615711 11 12 11 H 0.000000 12 H 2.475491 0.000000 Stoichiometry C6H4O2 Framework group CS[SG(C6H4O2)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.718572 -1.405901 0.000000 2 6 0 0.687223 -0.765689 0.000000 3 6 0 -0.636664 -1.431535 0.000000 4 6 0 -1.776230 -0.725800 0.000000 5 6 0 -1.776230 0.725800 0.000000 6 6 0 -0.636664 1.431535 0.000000 7 6 0 0.687223 0.765689 0.000000 8 1 0 -0.644132 -2.528610 0.000000 9 1 0 -2.750509 -1.228447 0.000000 10 8 0 1.718572 1.405901 0.000000 11 1 0 -2.750509 1.228447 0.000000 12 1 0 -0.643941 2.528611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2593341 2.4422526 1.3961231 Standard basis: 4-31G** (6D, 7F) There are 104 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 236 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.0325169170 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 104 36 NBsUse= 140 1.00D-06 NBFU= 104 36 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") (A') (A") (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'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=50193817. SCF Done: E(RHF) = -378.851618382 A.U. after 13 cycles Convg = 0.4228D-08 -V/T = 2.0080 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 26 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 27 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4944693914D-01 E2= -0.1482229533D+00 alpha-beta T2 = 0.2785319457D+00 E2= -0.8270097330D+00 beta-beta T2 = 0.4944693914D-01 E2= -0.1482229533D+00 ANorm= 0.1173637859D+01 E2 = -0.1123455640D+01 EUMP2 = -0.37997507402177D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=49534826. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.70D-03 Max=1.20D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.27D-03 Max=3.68D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.30D-04 Max=1.19D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.38D-05 Max=1.35D-03 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=8.96D-04 LinEq1: Iter= 6 NonCon= 1 RMS=8.33D-06 Max=1.29D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.19D-06 Max=3.61D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.97D-07 Max=8.77D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-07 Max=2.37D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.18D-08 Max=4.78D-07 LinEq1: Iter= 11 NonCon= 1 RMS=5.72D-09 Max=7.92D-08 LinEq1: Iter= 12 NonCon= 1 RMS=8.63D-10 Max=1.38D-08 LinEq1: Iter= 13 NonCon= 1 RMS=1.30D-10 Max=1.98D-09 LinEq1: Iter= 14 NonCon= 0 RMS=2.80D-11 Max=4.95D-10 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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") (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") (A") (A') (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 -- -20.55809 -20.55805 -11.34087 -11.34037 -11.27424 Alpha occ. eigenvalues -- -11.27346 -11.25502 -11.25500 -1.42101 -1.39176 Alpha occ. eigenvalues -- -1.16102 -1.04389 -0.97526 -0.84910 -0.82227 Alpha occ. eigenvalues -- -0.71365 -0.70431 -0.67773 -0.63930 -0.62397 Alpha occ. eigenvalues -- -0.59278 -0.58647 -0.55248 -0.51780 -0.48859 Alpha occ. eigenvalues -- -0.46921 -0.41494 -0.35512 Alpha virt. eigenvalues -- 0.00902 0.16390 0.17655 0.21047 0.26766 Alpha virt. eigenvalues -- 0.30405 0.30418 0.36046 0.38271 0.40998 Alpha virt. eigenvalues -- 0.48567 0.50499 0.51521 0.54860 0.69584 Alpha virt. eigenvalues -- 0.73574 0.76201 0.76445 0.78062 0.81543 Alpha virt. eigenvalues -- 0.84740 0.87414 0.87426 0.91017 0.94223 Alpha virt. eigenvalues -- 0.95414 0.95625 0.97992 1.04202 1.05579 Alpha virt. eigenvalues -- 1.08171 1.09052 1.11653 1.11673 1.16223 Alpha virt. eigenvalues -- 1.21939 1.23565 1.26921 1.31134 1.33297 Alpha virt. eigenvalues -- 1.33494 1.36090 1.39683 1.43323 1.45435 Alpha virt. eigenvalues -- 1.47654 1.48296 1.56503 1.56668 1.64192 Alpha virt. eigenvalues -- 1.64348 1.66736 1.66953 1.67064 1.73434 Alpha virt. eigenvalues -- 1.82124 1.96266 2.00626 2.01920 2.04809 Alpha virt. eigenvalues -- 2.08509 2.13263 2.14231 2.14682 2.19378 Alpha virt. eigenvalues -- 2.21358 2.23540 2.26445 2.26757 2.26812 Alpha virt. eigenvalues -- 2.37058 2.37436 2.37659 2.39954 2.54142 Alpha virt. eigenvalues -- 2.58753 2.61691 2.64056 2.64491 2.66801 Alpha virt. eigenvalues -- 2.68630 2.73159 2.77565 2.79746 2.82404 Alpha virt. eigenvalues -- 2.89001 2.91299 2.91512 2.92263 2.94048 Alpha virt. eigenvalues -- 3.04650 3.08554 3.14709 3.16909 3.30168 Alpha virt. eigenvalues -- 3.37336 3.43002 3.45457 3.53494 3.53683 Alpha virt. eigenvalues -- 3.61018 3.72230 3.79360 4.15173 4.22244 Alpha virt. eigenvalues -- 4.33799 4.37144 4.54332 4.59802 4.70742 Alpha virt. eigenvalues -- 4.99898 5.47195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.063094 0.546142 -0.061603 0.003254 -0.000224 0.002731 2 C 0.546142 4.488273 0.378907 -0.045726 0.005249 -0.082130 3 C -0.061603 0.378907 5.039116 0.582558 -0.064377 0.007809 4 C 0.003254 -0.045726 0.582558 4.895761 0.401384 -0.064379 5 C -0.000224 0.005249 -0.064377 0.401384 4.895739 0.582575 6 C 0.002731 -0.082130 0.007809 -0.064379 0.582575 5.039089 7 C -0.053582 0.331447 -0.082128 0.005250 -0.045731 0.378924 8 H 0.001833 -0.023401 0.394826 -0.025456 0.002473 -0.000326 9 H -0.000042 0.001497 -0.019730 0.397149 -0.032269 0.002233 10 O -0.001062 -0.053585 0.002731 -0.000224 0.003253 -0.061601 11 H 0.000000 -0.000081 0.002234 -0.032269 0.397146 -0.019729 12 H -0.000021 0.002076 -0.000326 0.002472 -0.025444 0.394819 7 8 9 10 11 12 1 O -0.053582 0.001833 -0.000042 -0.001062 0.000000 -0.000021 2 C 0.331447 -0.023401 0.001497 -0.053585 -0.000081 0.002076 3 C -0.082128 0.394826 -0.019730 0.002731 0.002234 -0.000326 4 C 0.005250 -0.025456 0.397149 -0.000224 -0.032269 0.002472 5 C -0.045731 0.002473 -0.032269 0.003253 0.397146 -0.025444 6 C 0.378924 -0.000326 0.002233 -0.061601 -0.019729 0.394819 7 C 4.488265 0.002075 -0.000081 0.546146 0.001497 -0.023413 8 H 0.002075 0.472255 -0.003223 -0.000021 -0.000087 0.000007 9 H -0.000081 -0.003223 0.486426 0.000000 -0.001805 -0.000087 10 O 0.546146 -0.000021 0.000000 8.063091 -0.000042 0.001836 11 H 0.001497 -0.000087 -0.001805 -0.000042 0.486426 -0.003222 12 H -0.023413 0.000007 -0.000087 0.001836 -0.003222 0.472253 Mulliken atomic charges: 1 1 O -0.500519 2 C 0.451332 3 C -0.180017 4 C -0.119775 5 C -0.119775 6 C -0.180015 7 C 0.451331 8 H 0.179046 9 H 0.169931 10 O -0.500522 11 H 0.169932 12 H 0.179050 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.500519 2 C 0.451332 3 C -0.000971 4 C 0.050157 5 C 0.050157 6 C -0.000965 7 C 0.451331 10 O -0.500522 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 806.2718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9560 Y= 0.0000 Z= 0.0000 Tot= 5.9560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2545 YY= -44.7574 ZZ= -45.2851 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1555 YY= 1.3416 ZZ= 0.8139 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4840 YYY= 0.0000 ZZZ= 0.0000 XYY= -13.1797 XXY= -0.0006 XXZ= 0.0000 XZZ= 8.5849 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.1160 YYYY= -399.4291 ZZZZ= -42.1497 XXXY= -0.0004 XXXZ= 0.0000 YYYX= 0.0026 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -173.9613 XXZZ= -100.8728 YYZZ= -82.1371 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 3.260325169170D+02 E-N=-1.537906634953D+03 KE= 3.758498661293D+02 Symmetry A' KE= 3.648282011369D+02 Symmetry A" KE= 1.102166499242D+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 8 -0.005505526 0.000000000 -0.022898475 2 6 0.015731165 0.000000000 0.021182313 3 6 0.009465155 0.000000000 -0.015344391 4 6 0.009697574 0.000000000 0.012545077 5 6 0.006931902 0.000000000 0.014265589 6 6 -0.017961440 0.000000000 0.001654581 7 6 0.012013573 0.000000000 0.023494070 8 1 -0.010299734 0.000000000 0.003834983 9 1 -0.007260887 0.000000000 -0.006666021 10 8 -0.018077484 0.000000000 -0.015092777 11 1 -0.002752548 0.000000000 -0.009464138 12 1 0.008018251 0.000000000 -0.007510811 ------------------------------------------------------------------- Cartesian Forces: Max 0.023494070 RMS 0.010659979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022898475 RMS 0.006111146 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00605 0.00775 0.00797 0.01727 0.01729 Eigenvalues --- 0.01981 0.02142 0.02210 0.02496 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22415 Eigenvalues --- 0.24425 0.25000 0.25000 0.28907 0.33193 Eigenvalues --- 0.34005 0.34005 0.34048 0.34095 0.34095 Eigenvalues --- 0.37265 0.54494 0.56119 0.98138 0.98138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99889889D-03 EMin= 6.04631184D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01352557 RMS(Int)= 0.00021831 Iteration 2 RMS(Cart)= 0.00024809 RMS(Int)= 0.00001118 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001118 ClnCor: largest displacement from symmetrization is 1.76D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29394 0.02290 0.00000 0.02324 0.02324 2.31718 R2 2.80039 -0.00454 0.00000 -0.01363 -0.01362 2.78676 R3 2.89389 0.00732 0.00000 0.02315 0.02317 2.91706 R4 2.53299 0.00936 0.00000 0.01668 0.01667 2.54966 R5 2.07322 -0.01079 0.00000 -0.03136 -0.03136 2.04186 R6 2.74313 0.00660 0.00000 0.01834 0.01832 2.76144 R7 2.07171 -0.00965 0.00000 -0.02798 -0.02798 2.04372 R8 2.53299 0.00935 0.00000 0.01667 0.01666 2.54965 R9 2.07171 -0.00965 0.00000 -0.02798 -0.02798 2.04372 R10 2.80039 -0.00453 0.00000 -0.01362 -0.01361 2.78677 R11 2.07322 -0.01079 0.00000 -0.03136 -0.03136 2.04186 R12 2.29394 0.02290 0.00000 0.02324 0.02324 2.31718 A1 2.12005 0.00501 0.00000 0.02098 0.02097 2.14102 A2 2.12633 -0.00762 0.00000 -0.02874 -0.02876 2.09758 A3 2.03680 0.00261 0.00000 0.00776 0.00779 2.04459 A4 2.12110 -0.00257 0.00000 -0.01099 -0.01099 2.11011 A5 2.04361 -0.00089 0.00000 -0.00778 -0.00778 2.03582 A6 2.11848 0.00346 0.00000 0.01877 0.01877 2.13725 A7 2.12529 -0.00003 0.00000 0.00323 0.00320 2.12848 A8 2.11080 -0.00205 0.00000 -0.01421 -0.01420 2.09660 A9 2.04710 0.00208 0.00000 0.01098 0.01100 2.05810 A10 2.12529 -0.00004 0.00000 0.00321 0.00318 2.12847 A11 2.04710 0.00208 0.00000 0.01099 0.01101 2.05811 A12 2.11080 -0.00205 0.00000 -0.01421 -0.01419 2.09661 A13 2.12110 -0.00257 0.00000 -0.01099 -0.01099 2.11011 A14 2.11866 0.00344 0.00000 0.01865 0.01865 2.13730 A15 2.04343 -0.00087 0.00000 -0.00766 -0.00766 2.03577 A16 2.03680 0.00261 0.00000 0.00777 0.00780 2.04460 A17 2.12633 -0.00762 0.00000 -0.02874 -0.02876 2.09757 A18 2.12005 0.00501 0.00000 0.02097 0.02096 2.14101 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022898 0.000450 NO RMS Force 0.006111 0.000300 NO Maximum Displacement 0.040093 0.001800 NO RMS Displacement 0.013570 0.001200 NO Predicted change in Energy=-2.021177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021216 0.000000 -0.000828 2 6 0 0.014037 0.000000 1.224862 3 6 0 1.277778 0.000000 1.984909 4 6 0 1.274874 0.000000 3.334128 5 6 0 0.033334 0.000000 4.104813 6 6 0 -1.177076 0.000000 3.508751 7 6 0 -1.297467 0.000000 2.038977 8 1 0 2.190765 0.000000 1.407025 9 1 0 2.209106 0.000000 3.878953 10 8 0 -2.380255 0.000000 1.463541 11 1 0 0.107065 0.000000 5.183789 12 1 0 -2.100092 0.000000 4.070479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.226197 0.000000 3 C 2.372875 1.474690 0.000000 4 C 3.577957 2.457379 1.349222 0.000000 5 C 4.106003 2.880015 2.458176 1.461293 0.000000 6 C 3.695017 2.575829 2.889360 2.458161 1.349216 7 C 2.406163 1.543641 2.575812 2.879992 2.457378 8 H 2.622005 2.184337 1.080507 2.133677 3.454355 9 H 4.475158 3.444202 2.110634 1.081492 2.187464 10 O 2.776588 2.406159 3.695001 4.105980 3.577951 11 H 5.186204 3.960019 3.406377 2.187470 1.081492 12 H 4.571352 3.545007 3.969837 3.454361 2.133702 6 7 8 9 10 6 C 0.000000 7 C 1.474696 0.000000 8 H 3.969837 3.545015 0.000000 9 H 3.406359 3.959996 2.471996 0.000000 10 O 2.372872 1.226197 4.571370 5.186180 0.000000 11 H 2.110633 3.444205 4.313438 2.474101 4.475155 12 H 1.080508 2.184309 5.050291 4.313452 2.621949 11 12 11 H 0.000000 12 H 2.472044 0.000000 Stoichiometry C6H4O2 Framework group CS[SG(C6H4O2)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.733222 1.388304 0.000000 2 6 0 0.673262 0.771828 0.000000 3 6 0 -0.638983 1.444676 0.000000 4 6 0 -1.783772 0.730633 0.000000 5 6 0 -1.783772 -0.730661 0.000000 6 6 0 -0.638977 -1.444684 0.000000 7 6 0 0.673262 -0.771813 0.000000 8 1 0 -0.629512 2.525142 0.000000 9 1 0 -2.739378 1.237032 0.000000 10 8 0 1.733225 -1.388284 0.000000 11 1 0 -2.739374 -1.237069 0.000000 12 1 0 -0.629434 -2.525149 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2648783 2.4220855 1.3905160 Standard basis: 4-31G** (6D, 7F) There are 104 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 236 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.2226806855 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 104 36 NBsUse= 140 1.00D-06 NBFU= 104 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=50193817. SCF Done: E(RHF) = -378.850088683 A.U. after 14 cycles Convg = 0.4342D-08 -V/T = 2.0082 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 26 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 27 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4990914870D-01 E2= -0.1487690932D+00 alpha-beta T2 = 0.2809236481D+00 E2= -0.8296346255D+00 beta-beta T2 = 0.4990914870D-01 E2= -0.1487690932D+00 ANorm= 0.1175049763D+01 E2 = -0.1127172812D+01 EUMP2 = -0.37997726149527D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=49534826. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.81D-03 Max=1.21D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-03 Max=3.80D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.65D-04 Max=1.21D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.58D-04 Max=5.36D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.77D-05 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 1 RMS=2.96D-05 Max=9.67D-04 LinEq1: Iter= 6 NonCon= 1 RMS=9.54D-06 Max=1.53D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.41D-06 Max=4.32D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.84D-07 Max=8.93D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-07 Max=2.32D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.35D-08 Max=4.85D-07 LinEq1: Iter= 11 NonCon= 1 RMS=6.14D-09 Max=8.75D-08 LinEq1: Iter= 12 NonCon= 1 RMS=9.28D-10 Max=1.48D-08 LinEq1: Iter= 13 NonCon= 1 RMS=1.40D-10 Max=2.14D-09 LinEq1: Iter= 14 NonCon= 0 RMS=2.97D-11 Max=4.77D-10 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 8 -0.000983266 0.000000000 -0.003472452 2 6 0.003765855 0.000000000 0.005786257 3 6 -0.001704971 0.000000000 -0.002970442 4 6 -0.002887821 0.000000000 0.001182160 5 6 0.002342972 0.000000000 -0.002061378 6 6 -0.001913153 0.000000000 -0.002855152 7 6 0.003515475 0.000000000 0.005942348 8 1 0.000618749 0.000000000 -0.000020348 9 1 0.000443159 0.000000000 -0.000037867 10 8 -0.002676939 0.000000000 -0.002422379 11 1 -0.000229989 0.000000000 0.000379584 12 1 -0.000290071 0.000000000 0.000549669 ------------------------------------------------------------------- Cartesian Forces: Max 0.005942348 RMS 0.002144591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003500649 RMS 0.001099855 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.19D-03 DEPred=-2.02D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1165D-01 Trust test= 1.08D+00 RLast= 1.04D-01 DXMaxT set to 3.12D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.00784 0.00794 0.01729 0.01730 Eigenvalues --- 0.01995 0.02134 0.02214 0.02491 0.15880 Eigenvalues --- 0.16000 0.16000 0.16184 0.20938 0.22000 Eigenvalues --- 0.24380 0.24426 0.25000 0.28897 0.32031 Eigenvalues --- 0.33219 0.34005 0.34055 0.34095 0.35858 Eigenvalues --- 0.39587 0.54535 0.56354 0.93055 0.98138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58229689D-04 EMin= 6.13659435D-03 Quartic linear search produced a step of 0.10269. Iteration 1 RMS(Cart)= 0.00422015 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 ClnCor: largest displacement from symmetrization is 6.45D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31718 0.00350 0.00239 0.00245 0.00484 2.32202 R2 2.78676 -0.00333 -0.00140 -0.00982 -0.01121 2.77555 R3 2.91706 0.00054 0.00238 0.00049 0.00287 2.91993 R4 2.54966 0.00040 0.00171 -0.00029 0.00142 2.55108 R5 2.04186 0.00053 -0.00322 0.00375 0.00053 2.04240 R6 2.76144 -0.00142 0.00188 -0.00527 -0.00339 2.75805 R7 2.04372 0.00036 -0.00287 0.00298 0.00011 2.04383 R8 2.54965 0.00040 0.00171 -0.00028 0.00143 2.55107 R9 2.04372 0.00036 -0.00287 0.00298 0.00011 2.04383 R10 2.78677 -0.00333 -0.00140 -0.00983 -0.01122 2.77555 R11 2.04186 0.00053 -0.00322 0.00375 0.00053 2.04240 R12 2.31718 0.00350 0.00239 0.00245 0.00484 2.32202 A1 2.14102 0.00059 0.00215 0.00118 0.00333 2.14435 A2 2.09758 -0.00146 -0.00295 -0.00460 -0.00756 2.09002 A3 2.04459 0.00087 0.00080 0.00341 0.00423 2.04882 A4 2.11011 -0.00151 -0.00113 -0.00665 -0.00777 2.10234 A5 2.03582 0.00107 -0.00080 0.00641 0.00561 2.04143 A6 2.13725 0.00043 0.00193 0.00024 0.00217 2.13942 A7 2.12848 0.00064 0.00033 0.00323 0.00355 2.13203 A8 2.09660 -0.00058 -0.00146 -0.00258 -0.00403 2.09257 A9 2.05810 -0.00006 0.00113 -0.00065 0.00049 2.05858 A10 2.12847 0.00064 0.00033 0.00324 0.00356 2.13203 A11 2.05811 -0.00006 0.00113 -0.00066 0.00048 2.05858 A12 2.09661 -0.00058 -0.00146 -0.00258 -0.00403 2.09258 A13 2.11011 -0.00151 -0.00113 -0.00665 -0.00777 2.10234 A14 2.13730 0.00043 0.00191 0.00021 0.00213 2.13943 A15 2.03577 0.00108 -0.00079 0.00643 0.00565 2.04142 A16 2.04460 0.00086 0.00080 0.00340 0.00422 2.04882 A17 2.09757 -0.00145 -0.00295 -0.00459 -0.00755 2.09002 A18 2.14101 0.00059 0.00215 0.00119 0.00334 2.14434 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003501 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.011946 0.001800 NO RMS Displacement 0.004227 0.001200 NO Predicted change in Energy=-9.840169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.026240 0.000000 0.002441 2 6 0 0.018363 0.000000 1.230389 3 6 0 1.280202 0.000000 1.982058 4 6 0 1.272501 0.000000 3.332007 5 6 0 0.032483 0.000000 4.101739 6 6 0 -1.180715 0.000000 3.509648 7 6 0 -1.294438 0.000000 2.045299 8 1 0 2.194228 0.000000 1.405289 9 1 0 2.207045 0.000000 3.876411 10 8 0 -2.375099 0.000000 1.460476 11 1 0 0.105696 0.000000 5.180806 12 1 0 -2.103170 0.000000 4.072837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228758 0.000000 3 C 2.371850 1.468756 0.000000 4 C 3.573897 2.447378 1.349971 0.000000 5 C 4.099718 2.871384 2.459644 1.459497 0.000000 6 C 3.692332 2.575424 2.896488 2.459639 1.349970 7 C 2.404495 1.545161 2.575416 2.871375 2.447379 8 H 2.626492 2.182883 1.080790 2.135843 3.456007 9 H 4.471600 3.433913 2.108936 1.081549 2.186205 10 O 2.764599 2.404496 3.692326 4.099709 3.573894 11 H 5.180046 3.951382 3.407559 2.186205 1.081549 12 H 4.569657 3.546888 3.977256 3.456007 2.135849 6 7 8 9 10 6 C 0.000000 7 C 1.468758 0.000000 8 H 3.977256 3.546887 0.000000 9 H 3.407555 3.951373 2.471155 0.000000 10 O 2.371848 1.228758 4.569661 5.180037 0.000000 11 H 2.108939 3.433916 4.314684 2.473280 4.471600 12 H 1.080790 2.182878 5.058008 4.314688 2.626476 11 12 11 H 0.000000 12 H 2.471171 0.000000 Stoichiometry C6H4O2 Framework group CS[SG(C6H4O2)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.215575 0.086297 0.000000 2 6 0 1.009590 -0.149176 0.000000 3 6 0 0.463809 -1.512762 0.000000 4 6 0 -0.870839 -1.715588 0.000000 5 6 0 -1.824458 -0.610716 0.000000 6 6 0 -1.428721 0.679948 0.000000 7 6 0 0.000000 1.020547 0.000000 8 1 0 1.176007 -2.325707 0.000000 9 1 0 -1.262909 -2.723570 0.000000 10 8 0 0.409218 2.179161 0.000000 11 1 0 -2.878922 -0.851241 0.000000 12 1 0 -2.128820 1.503336 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2701576 2.4286206 1.3936272 Standard basis: 4-31G** (6D, 7F) There are 104 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 236 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.4339275451 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 104 36 NBsUse= 140 1.00D-06 NBFU= 104 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=50193817. SCF Done: E(RHF) = -378.849369151 A.U. after 17 cycles Convg = 0.2448D-08 -V/T = 2.0082 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 26 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 27 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5000947639D-01 E2= -0.1489415079D+00 alpha-beta T2 = 0.2813369364D+00 E2= -0.8301248898D+00 beta-beta T2 = 0.5000947639D-01 E2= -0.1489415079D+00 ANorm= 0.1175310976D+01 E2 = -0.1128007906D+01 EUMP2 = -0.37997737705704D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=49534826. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.83D-03 Max=1.21D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.34D-03 Max=3.88D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.72D-04 Max=1.26D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.61D-04 Max=5.44D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.83D-05 Max=1.25D-03 LinEq1: Iter= 5 NonCon= 1 RMS=2.98D-05 Max=9.64D-04 LinEq1: Iter= 6 NonCon= 1 RMS=9.80D-06 Max=1.58D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.47D-06 Max=4.53D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.76D-07 Max=8.93D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-07 Max=2.30D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.37D-08 Max=4.79D-07 LinEq1: Iter= 11 NonCon= 1 RMS=6.24D-09 Max=8.88D-08 LinEq1: Iter= 12 NonCon= 1 RMS=9.44D-10 Max=1.50D-08 LinEq1: Iter= 13 NonCon= 1 RMS=1.42D-10 Max=2.14D-09 LinEq1: Iter= 14 NonCon= 0 RMS=2.48D-11 Max=3.95D-10 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 8 -0.000224528 0.000000000 -0.000425056 2 6 0.000336947 0.000000000 0.000879306 3 6 -0.000419721 0.000000000 -0.000925480 4 6 -0.001066930 0.000000000 0.000451964 5 6 0.000878955 0.000000000 -0.000756267 6 6 -0.000644228 0.000000000 -0.000788910 7 6 0.000637631 0.000000000 0.000693083 8 1 0.000383814 0.000000000 0.000193536 9 1 0.000273410 0.000000000 0.000271683 10 8 -0.000281085 0.000000000 -0.000390248 11 1 0.000121997 0.000000000 0.000365730 12 1 0.000003738 0.000000000 0.000430660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066930 RMS 0.000461299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000802778 RMS 0.000240774 Search for a local minimum. Step number 3 out of a maximum of 64 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= -1.16D-04 DEPred=-9.84D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.2413D-01 8.1975D-02 Trust test= 1.17D+00 RLast= 2.73D-02 DXMaxT set to 3.12D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.00786 0.00792 0.01727 0.01729 Eigenvalues --- 0.01994 0.02132 0.02212 0.02490 0.14904 Eigenvalues --- 0.16000 0.16000 0.16234 0.19197 0.22000 Eigenvalues --- 0.24275 0.24427 0.25000 0.28932 0.32692 Eigenvalues --- 0.33227 0.34005 0.34095 0.34226 0.35779 Eigenvalues --- 0.38518 0.54551 0.56232 0.92970 0.98138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.39736276D-06 EMin= 6.15325832D-03 Quartic linear search produced a step of 0.20629. Iteration 1 RMS(Cart)= 0.00150439 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 2.15D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32202 0.00043 0.00100 -0.00002 0.00097 2.32299 R2 2.77555 -0.00035 -0.00231 0.00055 -0.00176 2.77378 R3 2.91993 -0.00004 0.00059 -0.00037 0.00023 2.92016 R4 2.55108 0.00030 0.00029 0.00057 0.00086 2.55194 R5 2.04240 0.00022 0.00011 0.00033 0.00044 2.04283 R6 2.75805 -0.00080 -0.00070 -0.00175 -0.00245 2.75560 R7 2.04383 0.00037 0.00002 0.00096 0.00099 2.04482 R8 2.55107 0.00030 0.00029 0.00057 0.00086 2.55194 R9 2.04383 0.00037 0.00002 0.00097 0.00099 2.04482 R10 2.77555 -0.00035 -0.00231 0.00055 -0.00177 2.77378 R11 2.04240 0.00022 0.00011 0.00033 0.00044 2.04283 R12 2.32202 0.00043 0.00100 -0.00002 0.00097 2.32299 A1 2.14435 0.00017 0.00069 0.00046 0.00115 2.14550 A2 2.09002 -0.00031 -0.00156 -0.00056 -0.00212 2.08790 A3 2.04882 0.00014 0.00087 0.00010 0.00097 2.04979 A4 2.10234 -0.00032 -0.00160 -0.00051 -0.00211 2.10023 A5 2.04143 0.00054 0.00116 0.00261 0.00376 2.04519 A6 2.13942 -0.00022 0.00045 -0.00210 -0.00165 2.13776 A7 2.13203 0.00018 0.00073 0.00041 0.00114 2.13317 A8 2.09257 0.00001 -0.00083 0.00078 -0.00005 2.09252 A9 2.05858 -0.00019 0.00010 -0.00119 -0.00108 2.05750 A10 2.13203 0.00018 0.00073 0.00041 0.00114 2.13317 A11 2.05858 -0.00019 0.00010 -0.00119 -0.00109 2.05750 A12 2.09258 0.00001 -0.00083 0.00078 -0.00006 2.09252 A13 2.10234 -0.00032 -0.00160 -0.00050 -0.00211 2.10023 A14 2.13943 -0.00022 0.00044 -0.00210 -0.00166 2.13776 A15 2.04142 0.00054 0.00116 0.00261 0.00377 2.04519 A16 2.04882 0.00014 0.00087 0.00010 0.00097 2.04979 A17 2.09002 -0.00031 -0.00156 -0.00056 -0.00212 2.08790 A18 2.14434 0.00018 0.00069 0.00047 0.00115 2.14550 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.004823 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-7.263569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.028416 0.000000 0.002632 2 6 0 0.018810 0.000000 1.230999 3 6 0 1.280576 0.000000 1.980964 4 6 0 1.271336 0.000000 3.331359 5 6 0 0.032419 0.000000 4.100405 6 6 0 -1.181863 0.000000 3.509495 7 6 0 -1.294094 0.000000 2.045970 8 1 0 2.196405 0.000000 1.406626 9 1 0 2.205739 0.000000 3.877042 10 8 0 -2.373964 0.000000 1.458606 11 1 0 0.106837 0.000000 5.179914 12 1 0 -2.102933 0.000000 4.075389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.229274 0.000000 3 C 2.372184 1.467822 0.000000 4 C 3.573483 2.445473 1.350427 0.000000 5 C 4.098224 2.869438 2.459660 1.458200 0.000000 6 C 3.691684 2.575493 2.898278 2.459659 1.350427 7 C 2.403574 1.545282 2.575491 2.869436 2.445473 8 H 2.630785 2.184666 1.081021 2.135498 3.455326 9 H 4.472415 3.432813 2.109749 1.082071 2.184769 10 O 2.760699 2.403575 3.691683 4.098222 3.573483 11 H 5.179048 3.949896 3.407484 2.184768 1.082071 12 H 4.570664 3.548571 3.979291 3.455326 2.135498 6 7 8 9 10 6 C 0.000000 7 C 1.467823 0.000000 8 H 3.979291 3.548570 0.000000 9 H 3.407483 3.949894 2.470433 0.000000 10 O 2.372183 1.229274 4.570665 5.179046 0.000000 11 H 2.109750 3.432814 4.313235 2.470398 4.472416 12 H 1.081021 2.184666 5.060297 4.313236 2.630782 11 12 11 H 0.000000 12 H 2.470437 0.000000 Stoichiometry C6H4O2 Framework group CS[SG(C6H4O2)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.214786 0.086056 0.000000 2 6 0 1.008576 -0.150948 0.000000 3 6 0 0.463195 -1.513689 0.000000 4 6 0 -0.872320 -1.713820 0.000000 5 6 0 -1.824060 -0.609039 0.000000 6 6 0 -1.428456 0.682143 0.000000 7 6 0 0.000000 1.019808 0.000000 8 1 0 1.172513 -2.329455 0.000000 9 1 0 -1.266615 -2.721495 0.000000 10 8 0 0.412931 2.177652 0.000000 11 1 0 -2.878998 -0.849841 0.000000 12 1 0 -2.130244 1.504395 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2728273 2.4290781 1.3942626 Standard basis: 4-31G** (6D, 7F) There are 104 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 236 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.4710604323 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 104 36 NBsUse= 140 1.00D-06 NBFU= 104 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (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") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=50193817. SCF Done: E(RHF) = -378.849145009 A.U. after 9 cycles Convg = 0.4476D-08 -V/T = 2.0082 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 26 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 27 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5003940328D-01 E2= -0.1489869911D+00 alpha-beta T2 = 0.2814739284D+00 E2= -0.8302660414D+00 beta-beta T2 = 0.5003940328D-01 E2= -0.1489869911D+00 ANorm= 0.1175394715D+01 E2 = -0.1128240024D+01 EUMP2 = -0.37997738503260D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=49534826. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.83D-03 Max=1.21D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.34D-03 Max=3.90D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.74D-04 Max=1.27D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=5.47D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.85D-05 Max=1.24D-03 LinEq1: Iter= 5 NonCon= 1 RMS=2.99D-05 Max=9.65D-04 LinEq1: Iter= 6 NonCon= 1 RMS=9.85D-06 Max=1.59D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.48D-06 Max=4.57D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.76D-07 Max=8.96D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-07 Max=2.30D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.39D-08 Max=4.79D-07 LinEq1: Iter= 11 NonCon= 1 RMS=6.27D-09 Max=8.91D-08 LinEq1: Iter= 12 NonCon= 1 RMS=9.51D-10 Max=1.51D-08 LinEq1: Iter= 13 NonCon= 1 RMS=1.43D-10 Max=2.16D-09 LinEq1: Iter= 14 NonCon= 0 RMS=2.49D-11 Max=3.97D-10 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 8 0.000015264 0.000000000 0.000195590 2 6 -0.000073354 0.000000000 -0.000154662 3 6 0.000000365 0.000000000 -0.000160727 4 6 -0.000072920 0.000000000 0.000040090 5 6 0.000068398 0.000000000 -0.000047944 6 6 -0.000144115 0.000000000 -0.000071167 7 6 -0.000106625 0.000000000 -0.000134050 8 1 0.000079100 0.000000000 0.000088583 9 1 0.000010645 0.000000000 0.000016706 10 8 0.000168804 0.000000000 0.000100353 11 1 0.000010122 0.000000000 0.000016985 12 1 0.000044316 0.000000000 0.000110244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195590 RMS 0.000079977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000196238 RMS 0.000054248 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.98D-06 DEPred=-7.26D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 8.91D-03 DXNew= 5.2413D-01 2.6717D-02 Trust test= 1.10D+00 RLast= 8.91D-03 DXMaxT set to 3.12D-01 Eigenvalues --- 0.00616 0.00786 0.00791 0.01726 0.01730 Eigenvalues --- 0.01991 0.02132 0.02211 0.02490 0.12436 Eigenvalues --- 0.16000 0.16000 0.16063 0.19686 0.22000 Eigenvalues --- 0.24427 0.24600 0.25000 0.28903 0.32979 Eigenvalues --- 0.33229 0.34005 0.34095 0.34155 0.36192 Eigenvalues --- 0.37811 0.54555 0.56612 0.95429 0.98138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.81781511D-07. DIIS coeffs: 1.11739 -0.11739 Iteration 1 RMS(Cart)= 0.00037396 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.17D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32299 -0.00020 0.00011 -0.00027 -0.00016 2.32283 R2 2.77378 0.00004 -0.00021 0.00023 0.00002 2.77380 R3 2.92016 0.00002 0.00003 0.00009 0.00012 2.92028 R4 2.55194 0.00002 0.00010 -0.00002 0.00008 2.55202 R5 2.04283 0.00002 0.00005 0.00001 0.00006 2.04289 R6 2.75560 -0.00007 -0.00029 0.00001 -0.00027 2.75533 R7 2.04482 0.00002 0.00012 -0.00005 0.00006 2.04488 R8 2.55194 0.00002 0.00010 -0.00002 0.00008 2.55202 R9 2.04482 0.00002 0.00012 -0.00005 0.00006 2.04488 R10 2.77378 0.00004 -0.00021 0.00023 0.00002 2.77380 R11 2.04283 0.00002 0.00005 0.00001 0.00006 2.04289 R12 2.32299 -0.00020 0.00011 -0.00027 -0.00016 2.32283 A1 2.14550 -0.00002 0.00013 -0.00016 -0.00002 2.14548 A2 2.08790 0.00000 -0.00025 0.00014 -0.00011 2.08779 A3 2.04979 0.00001 0.00011 0.00002 0.00013 2.04992 A4 2.10023 -0.00005 -0.00025 -0.00011 -0.00036 2.09987 A5 2.04519 0.00015 0.00044 0.00063 0.00107 2.04626 A6 2.13776 -0.00009 -0.00019 -0.00052 -0.00071 2.13705 A7 2.13317 0.00004 0.00013 0.00009 0.00023 2.13340 A8 2.09252 -0.00001 -0.00001 -0.00005 -0.00006 2.09246 A9 2.05750 -0.00003 -0.00013 -0.00005 -0.00017 2.05733 A10 2.13317 0.00004 0.00013 0.00010 0.00023 2.13340 A11 2.05750 -0.00003 -0.00013 -0.00004 -0.00017 2.05733 A12 2.09252 -0.00001 -0.00001 -0.00005 -0.00006 2.09246 A13 2.10023 -0.00005 -0.00025 -0.00011 -0.00036 2.09987 A14 2.13776 -0.00009 -0.00020 -0.00052 -0.00071 2.13705 A15 2.04519 0.00015 0.00044 0.00063 0.00107 2.04626 A16 2.04979 0.00001 0.00011 0.00002 0.00013 2.04992 A17 2.08790 0.00000 -0.00025 0.00014 -0.00011 2.08779 A18 2.14550 -0.00002 0.00014 -0.00015 -0.00002 2.14548 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001597 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.046194D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2293 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.4678 -DE/DX = 0.0 ! ! R3 R(2,7) 1.5453 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3504 -DE/DX = 0.0 ! ! R5 R(3,8) 1.081 -DE/DX = 0.0 ! ! R6 R(4,5) 1.4582 -DE/DX = -0.0001 ! ! R7 R(4,9) 1.0821 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3504 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0821 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4678 -DE/DX = 0.0 ! ! R11 R(6,12) 1.081 -DE/DX = 0.0 ! ! R12 R(7,10) 1.2293 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 122.928 -DE/DX = 0.0 ! ! A2 A(1,2,7) 119.6278 -DE/DX = 0.0 ! ! A3 A(3,2,7) 117.4442 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.3342 -DE/DX = -0.0001 ! ! A5 A(2,3,8) 117.1809 -DE/DX = 0.0001 ! ! A6 A(4,3,8) 122.4848 -DE/DX = -0.0001 ! ! A7 A(3,4,5) 122.2215 -DE/DX = 0.0 ! ! A8 A(3,4,9) 119.8925 -DE/DX = 0.0 ! ! A9 A(5,4,9) 117.886 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.2214 -DE/DX = 0.0 ! ! A11 A(4,5,11) 117.886 -DE/DX = 0.0 ! ! A12 A(6,5,11) 119.8926 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.3342 -DE/DX = -0.0001 ! ! A14 A(5,6,12) 122.4849 -DE/DX = -0.0001 ! ! A15 A(7,6,12) 117.1809 -DE/DX = 0.0001 ! ! A16 A(2,7,6) 117.4443 -DE/DX = 0.0 ! ! A17 A(2,7,10) 119.6278 -DE/DX = 0.0 ! ! A18 A(6,7,10) 122.9279 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D3 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(7,2,3,8) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,7,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,7,10) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(9,4,5,11) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) 180.0 -DE/DX = 0.0 ! ! D20 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D21 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D23 D(12,6,7,2) 180.0 -DE/DX = 0.0 ! ! D24 D(12,6,7,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.028416 0.000000 0.002632 2 6 0 0.018810 0.000000 1.230999 3 6 0 1.280576 0.000000 1.980964 4 6 0 1.271336 0.000000 3.331359 5 6 0 0.032419 0.000000 4.100405 6 6 0 -1.181863 0.000000 3.509495 7 6 0 -1.294094 0.000000 2.045970 8 1 0 2.196405 0.000000 1.406626 9 1 0 2.205739 0.000000 3.877042 10 8 0 -2.373964 0.000000 1.458606 11 1 0 0.106837 0.000000 5.179914 12 1 0 -2.102933 0.000000 4.075389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.229274 0.000000 3 C 2.372184 1.467822 0.000000 4 C 3.573483 2.445473 1.350427 0.000000 5 C 4.098224 2.869438 2.459660 1.458200 0.000000 6 C 3.691684 2.575493 2.898278 2.459659 1.350427 7 C 2.403574 1.545282 2.575491 2.869436 2.445473 8 H 2.630785 2.184666 1.081021 2.135498 3.455326 9 H 4.472415 3.432813 2.109749 1.082071 2.184769 10 O 2.760699 2.403575 3.691683 4.098222 3.573483 11 H 5.179048 3.949896 3.407484 2.184768 1.082071 12 H 4.570664 3.548571 3.979291 3.455326 2.135498 6 7 8 9 10 6 C 0.000000 7 C 1.467823 0.000000 8 H 3.979291 3.548570 0.000000 9 H 3.407483 3.949894 2.470433 0.000000 10 O 2.372183 1.229274 4.570665 5.179046 0.000000 11 H 2.109750 3.432814 4.313235 2.470398 4.472416 12 H 1.081021 2.184666 5.060297 4.313236 2.630782 11 12 11 H 0.000000 12 H 2.470437 0.000000 Stoichiometry C6H4O2 Framework group CS[SG(C6H4O2)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.214786 0.086056 0.000000 2 6 0 1.008576 -0.150948 0.000000 3 6 0 0.463195 -1.513689 0.000000 4 6 0 -0.872320 -1.713820 0.000000 5 6 0 -1.824060 -0.609039 0.000000 6 6 0 -1.428456 0.682143 0.000000 7 6 0 0.000000 1.019808 0.000000 8 1 0 1.172513 -2.329455 0.000000 9 1 0 -1.266615 -2.721495 0.000000 10 8 0 0.412931 2.177652 0.000000 11 1 0 -2.878998 -0.849841 0.000000 12 1 0 -2.130244 1.504395 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2728273 2.4290781 1.3942626 ********************************************************************** 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") (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") (A') (A') (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 -- -20.55517 -20.55512 -11.34020 -11.33972 -11.27860 Alpha occ. eigenvalues -- -11.27785 -11.25714 -11.25712 -1.40897 -1.37774 Alpha occ. eigenvalues -- -1.16154 -1.04880 -0.97508 -0.84840 -0.82846 Alpha occ. eigenvalues -- -0.71604 -0.70131 -0.67679 -0.63262 -0.63176 Alpha occ. eigenvalues -- -0.58636 -0.58522 -0.55977 -0.51016 -0.48403 Alpha occ. eigenvalues -- -0.46611 -0.41591 -0.35523 Alpha virt. eigenvalues -- 0.00524 0.16370 0.16953 0.21338 0.26792 Alpha virt. eigenvalues -- 0.30203 0.30607 0.35603 0.38099 0.41194 Alpha virt. eigenvalues -- 0.48630 0.49115 0.50853 0.54954 0.69428 Alpha virt. eigenvalues -- 0.74161 0.75518 0.76039 0.78135 0.81554 Alpha virt. eigenvalues -- 0.84747 0.87348 0.87674 0.90520 0.93818 Alpha virt. eigenvalues -- 0.95383 0.95429 0.96793 1.04003 1.05504 Alpha virt. eigenvalues -- 1.08543 1.09737 1.11932 1.12424 1.16750 Alpha virt. eigenvalues -- 1.22201 1.23135 1.26448 1.31046 1.33185 Alpha virt. eigenvalues -- 1.33321 1.35900 1.40035 1.42714 1.45364 Alpha virt. eigenvalues -- 1.48306 1.48483 1.55714 1.56233 1.63472 Alpha virt. eigenvalues -- 1.63682 1.66566 1.66695 1.67317 1.73245 Alpha virt. eigenvalues -- 1.80872 1.95759 2.01224 2.03491 2.05536 Alpha virt. eigenvalues -- 2.09070 2.13553 2.14146 2.14597 2.18940 Alpha virt. eigenvalues -- 2.22321 2.22818 2.25392 2.26364 2.26764 Alpha virt. eigenvalues -- 2.35545 2.36516 2.37457 2.38990 2.53672 Alpha virt. eigenvalues -- 2.57948 2.61575 2.64210 2.65551 2.66370 Alpha virt. eigenvalues -- 2.69599 2.73209 2.77383 2.79811 2.82328 Alpha virt. eigenvalues -- 2.88333 2.91466 2.91701 2.92730 2.93153 Alpha virt. eigenvalues -- 3.03820 3.08274 3.14620 3.15902 3.30307 Alpha virt. eigenvalues -- 3.37841 3.42293 3.44199 3.53374 3.56738 Alpha virt. eigenvalues -- 3.63322 3.72894 3.81777 4.16330 4.22140 Alpha virt. eigenvalues -- 4.32382 4.37287 4.51131 4.59155 4.70807 Alpha virt. eigenvalues -- 4.99245 5.42977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.077403 0.538409 -0.058271 0.002931 -0.000215 0.002779 2 C 0.538409 4.501585 0.376668 -0.046128 0.004628 -0.080153 3 C -0.058271 0.376668 5.025601 0.582915 -0.061658 0.007613 4 C 0.002931 -0.046128 0.582915 4.891266 0.401781 -0.061658 5 C -0.000215 0.004628 -0.061658 0.401781 4.891266 0.582914 6 C 0.002779 -0.080153 0.007613 -0.061658 0.582914 5.025601 7 C -0.055155 0.334307 -0.080153 0.004628 -0.046128 0.376668 8 H 0.002007 -0.024067 0.395931 -0.024231 0.002305 -0.000343 9 H -0.000041 0.001605 -0.021202 0.399170 -0.031323 0.002118 10 O -0.001703 -0.055155 0.002779 -0.000215 0.002931 -0.058271 11 H 0.000000 -0.000087 0.002118 -0.031323 0.399170 -0.021202 12 H -0.000023 0.002222 -0.000343 0.002305 -0.024231 0.395931 7 8 9 10 11 12 1 O -0.055155 0.002007 -0.000041 -0.001703 0.000000 -0.000023 2 C 0.334307 -0.024067 0.001605 -0.055155 -0.000087 0.002222 3 C -0.080153 0.395931 -0.021202 0.002779 0.002118 -0.000343 4 C 0.004628 -0.024231 0.399170 -0.000215 -0.031323 0.002305 5 C -0.046128 0.002305 -0.031323 0.002931 0.399170 -0.024231 6 C 0.376668 -0.000343 0.002118 -0.058271 -0.021202 0.395931 7 C 4.501586 0.002222 -0.000087 0.538409 0.001605 -0.024067 8 H 0.002222 0.466443 -0.002960 -0.000023 -0.000079 0.000007 9 H -0.000087 -0.002960 0.481919 0.000000 -0.001724 -0.000079 10 O 0.538409 -0.000023 0.000000 8.077403 -0.000041 0.002007 11 H 0.001605 -0.000079 -0.001724 -0.000041 0.481919 -0.002960 12 H -0.024067 0.000007 -0.000079 0.002007 -0.002960 0.466443 Mulliken atomic charges: 1 1 O -0.508122 2 C 0.446165 3 C -0.171997 4 C -0.121439 5 C -0.121439 6 C -0.171997 7 C 0.446165 8 H 0.182789 9 H 0.172604 10 O -0.508122 11 H 0.172604 12 H 0.182789 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.508122 2 C 0.446165 3 C 0.010792 4 C 0.051165 5 C 0.051165 6 C 0.010792 7 C 0.446165 10 O -0.508122 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 806.7595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7627 Y= -4.1030 Z= 0.0000 Tot= 6.2864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7363 YY= -46.0876 ZZ= -45.3236 XY= -2.1671 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6871 YY= -0.0385 ZZ= 0.7256 XY= -2.1671 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.5162 YYY= -22.4239 ZZZ= 0.0000 XYY= -5.7726 XXY= -3.6692 XXZ= 0.0000 XZZ= 6.3415 YZZ= 5.4631 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -500.2281 YYYY= -480.7492 ZZZZ= -42.2421 XXXY= -28.1854 XXXZ= 0.0000 YYYX= -36.8888 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -144.5465 XXZZ= -92.9574 YYZZ= -90.1165 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.4907 N-N= 3.254710604323D+02 E-N=-1.536745200296D+03 KE= 3.757672314752D+02 Symmetry A' KE= 3.647753096091D+02 Symmetry A" KE= 1.099192186609D+01 B after Tr= -0.544431 0.000000 4.160423 Rot= 0.537344 0.537344 -0.459632 -0.459632 Ang= 114.99 deg. Final structure in terms of initial Z-matrix: O C,1,r2 C,2,r3,1,a3 C,3,r4,2,a4,1,d4,0 C,4,r5,3,a5,2,d5,0 C,5,r6,4,a6,3,d6,0 C,6,r7,5,a7,4,d7,0 H,3,r8,2,a8,1,d8,0 H,4,r9,3,a9,2,d9,0 O,7,r10,6,a10,5,d10,0 H,5,r11,4,a11,3,d11,0 H,6,r12,5,a12,4,d12,0 Variables: r2=1.22927394 r3=1.46782212 a3=122.92799308 r4=1.35042742 a4=120.33424859 d4=180. r5=1.45820023 a5=122.22153844 d5=0. r6=1.35042735 a6=122.22142267 d6=0. r7=1.46782262 a7=120.33424085 d7=0. r8=1.08102082 a8=117.18094135 d8=0. r9=1.08207126 a9=119.89248712 d9=180. r10=1.22927409 a10=122.92785883 d10=180. r11=1.08207119 a11=117.88595672 d11=180. r12=1.0810208 a12=122.48488378 d12=180. 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C6H4O2\LMC\04-May-2014\0\\#rhf 4-31 g** mp2 opt scf=direct\\o-benzoquinona\\0,1\O,-0.028415692,0.,0.002632 0616\C,0.0188101225,0.,1.2309985121\C,1.2805764217,0.,1.9809635626\C,1 .2713364966,0.,3.3313593693\C,0.0324186405,0.,4.1004045217\C,-1.181863 1371,0.,3.5094952189\C,-1.2940942179,0.,2.0459695298\H,2.1964052683,0. ,1.4066260938\H,2.2057394685,0.,3.8770417884\O,-2.3739639903,0.,1.4586 058655\H,0.1068365388,0.,5.1799136818\H,-2.1029332058,0.,4.0753891112\ \Version=EM64L-G09RevA.01\State=1-A'\HF=-378.849145\MP2=-379.977385\RM SD=4.476e-09\RMSF=7.998e-05\Dipole=1.0502494,0.,1.6919337\PG=CS [SG(C6 H4O2)]\\@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 14 minutes 57.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun May 4 22:57:45 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-2533.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 2628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 4-May-2014 ****************************************** %chk=016-o-benzoquinona Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sun May 4 22:57:45 2014, MaxMem= 0 cpu: 0.1 (Enter /usr/local/g09/l101.exe) -------------- o-benzoquinona -------------- Redundant internal coordinates taken from checkpoint file: 016-o-benzoquinona.chk Charge = 0 Multiplicity = 1 O,0,-0.028415692,0.,0.0026320616 C,0,0.0188101225,0.,1.2309985121 C,0,1.2805764217,0.,1.9809635626 C,0,1.2713364966,0.,3.3313593693 C,0,0.0324186405,0.,4.1004045217 C,0,-1.1818631371,0.,3.5094952189 C,0,-1.2940942179,0.,2.0459695298 H,0,2.1964052683,0.,1.4066260938 H,0,2.2057394685,0.,3.8770417884 O,0,-2.3739639903,0.,1.4586058655 H,0,0.1068365388,0.,5.1799136818 H,0,-2.1029332058,0.,4.0753891112 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 16 12 12 12 12 12 12 1 1 16 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 0 0 1 1 0 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Sun May 4 22:57:46 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.028416 0.000000 0.002632 2 6 0 0.018810 0.000000 1.230999 3 6 0 1.280576 0.000000 1.980964 4 6 0 1.271336 0.000000 3.331359 5 6 0 0.032419 0.000000 4.100405 6 6 0 -1.181863 0.000000 3.509495 7 6 0 -1.294094 0.000000 2.045970 8 1 0 2.196405 0.000000 1.406626 9 1 0 2.205739 0.000000 3.877042 10 8 0 -2.373964 0.000000 1.458606 11 1 0 0.106837 0.000000 5.179914 12 1 0 -2.102933 0.000000 4.075389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.229274 0.000000 3 C 2.372184 1.467822 0.000000 4 C 3.573483 2.445473 1.350427 0.000000 5 C 4.098224 2.869438 2.459660 1.458200 0.000000 6 C 3.691684 2.575493 2.898278 2.459659 1.350427 7 C 2.403574 1.545282 2.575491 2.869436 2.445473 8 H 2.630785 2.184666 1.081021 2.135498 3.455326 9 H 4.472415 3.432813 2.109749 1.082071 2.184769 10 O 2.760699 2.403575 3.691683 4.098222 3.573483 11 H 5.179048 3.949896 3.407484 2.184768 1.082071 12 H 4.570664 3.548571 3.979291 3.455326 2.135498 6 7 8 9 10 6 C 0.000000 7 C 1.467823 0.000000 8 H 3.979291 3.548570 0.000000 9 H 3.407483 3.949894 2.470433 0.000000 10 O 2.372183 1.229274 4.570665 5.179046 0.000000 11 H 2.109750 3.432814 4.313235 2.470398 4.472416 12 H 1.081021 2.184666 5.060297 4.313236 2.630782 11 12 11 H 0.000000 12 H 2.470437 0.000000 Stoichiometry C6H4O2 Framework group CS[SG(C6H4O2)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.214786 0.086056 0.000000 2 6 0 1.008576 -0.150948 0.000000 3 6 0 0.463195 -1.513689 0.000000 4 6 0 -0.872320 -1.713820 0.000000 5 6 0 -1.824060 -0.609039 0.000000 6 6 0 -1.428456 0.682143 0.000000 7 6 0 0.000000 1.019808 0.000000 8 1 0 1.172513 -2.329455 0.000000 9 1 0 -1.266615 -2.721495 0.000000 10 8 0 0.412931 2.177652 0.000000 11 1 0 -2.878998 -0.849841 0.000000 12 1 0 -2.130244 1.504395 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2728273 2.4290781 1.3942626 Leave Link 202 at Sun May 4 22:57:46 2014, MaxMem= 67108864 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 104 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 252 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.4710604323 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 4 22:57:46 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 104 36 NBsUse= 140 1.00D-06 NBFU= 104 36 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 742 NPtTot= 94412 NUsed= 99775 NTot= 99807 NSgBfM= 140 140 140 140 140 NAtAll= 12 12. Leave Link 302 at Sun May 4 22:57:46 2014, MaxMem= 67108864 cpu: 0.6 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Sun May 4 22:57:46 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 4 22:57:46 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 016-o-benzoquinona.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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") (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") (A') (A') (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'. Leave Link 401 at Sun May 4 22:57:46 2014, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99654 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=50293471. IEnd= 178532 IEndB= 178532 NGot= 67108864 MDV= 18253300 LenX= 18253300 LenY= 18233259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -380.979308049872 DIIS: error= 2.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -380.979308049872 IErMin= 1 ErrMin= 2.08D-02 ErrMax= 2.08D-02 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 4.99D-02 IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.134 Goal= None Shift= 0.000 GapD= 0.134 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.50D-03 MaxDP=5.89D-02 OVMax= 8.17D-02 Cycle 2 Pass 1 IDiag 1: E= -380.995197089830 Delta-E= -0.015889039958 Rises=F Damp=T DIIS: error= 1.10D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -380.995197089830 IErMin= 2 ErrMin= 1.10D-02 ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 4.99D-02 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: -0.583D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.519D+00 0.152D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=3.91D-02 DE=-1.59D-02 OVMax= 7.26D-02 Cycle 3 Pass 1 IDiag 1: E= -380.994531702972 Delta-E= 0.000665386858 Rises=F Damp=F DIIS: error= 1.81D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -380.995197089830 IErMin= 2 ErrMin= 1.10D-02 ErrMax= 1.81D-02 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.518D+00 0.482D+00 Coeff: 0.000D+00 0.518D+00 0.482D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=4.66D-02 DE= 6.65D-04 OVMax= 7.94D-02 Cycle 4 Pass 1 IDiag 1: E= -380.998341194284 Delta-E= -0.003809491312 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -380.998341194284 IErMin= 2 ErrMin= 1.10D-02 ErrMax= 1.56D-02 EMaxC= 1.00D-01 BMatC= 2.02D-02 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.462D+00 0.538D+00 Coeff: 0.000D+00 0.000D+00 0.462D+00 0.538D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=9.07D-04 MaxDP=2.42D-02 DE=-3.81D-03 OVMax= 3.73D-02 Cycle 5 Pass 1 IDiag 1: E= -381.014419167659 Delta-E= -0.016077973375 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -381.014419167659 IErMin= 5 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 9.18D-05 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.437D-01-0.874D-01 0.882D-01 0.178D+00 0.778D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.432D-01-0.865D-01 0.872D-01 0.176D+00 0.780D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=8.49D-05 MaxDP=1.81D-03 DE=-1.61D-02 OVMax= 4.97D-03 Cycle 6 Pass 1 IDiag 1: E= -381.014491956685 Delta-E= -0.000072789026 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -381.014491956685 IErMin= 6 ErrMin= 3.01D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 9.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: 0.271D-01-0.542D-01 0.194D-01 0.685D-01 0.487D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.291D-01 0.971D+00 Coeff: 0.270D-01-0.540D-01 0.193D-01 0.682D-01 0.486D+00 0.453D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=5.33D-04 DE=-7.28D-05 OVMax= 1.23D-03 Cycle 7 Pass 1 IDiag 1: E= -381.014498437075 Delta-E= -0.000006480390 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -381.014498437075 IErMin= 7 ErrMin= 6.64D-05 ErrMax= 6.64D-05 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 5.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-02-0.109D-01-0.434D-02 0.350D-02 0.121D+00 0.220D+00 Coeff-Com: 0.665D+00 Coeff: 0.542D-02-0.109D-01-0.434D-02 0.350D-02 0.121D+00 0.220D+00 Coeff: 0.665D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=8.36D-05 DE=-6.48D-06 OVMax= 2.15D-04 Cycle 8 Pass 1 IDiag 1: E= -381.014498802676 Delta-E= -0.000000365601 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -381.014498802676 IErMin= 8 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.312D-02-0.303D-02-0.139D-02 0.371D-01 0.787D-01 Coeff-Com: 0.279D+00 0.612D+00 Coeff: 0.155D-02-0.312D-02-0.303D-02-0.139D-02 0.371D-01 0.787D-01 Coeff: 0.279D+00 0.612D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=8.42D-07 MaxDP=1.89D-05 DE=-3.66D-07 OVMax= 3.39D-05 Cycle 9 Pass 1 IDiag 1: E= -381.014498813739 Delta-E= -0.000000011063 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -381.014498813739 IErMin= 9 ErrMin= 2.82D-06 ErrMax= 2.82D-06 EMaxC= 1.00D-01 BMatC= 7.24D-10 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.263D-03-0.517D-03-0.953D-03-0.191D-02-0.113D-02 Coeff-Com: 0.118D-01 0.191D+00 0.802D+00 Coeff: -0.130D-03 0.263D-03-0.517D-03-0.953D-03-0.191D-02-0.113D-02 Coeff: 0.118D-01 0.191D+00 0.802D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=5.42D-06 DE=-1.11D-08 OVMax= 2.22D-05 Cycle 10 Pass 1 IDiag 1: E= -381.014498814743 Delta-E= -0.000000001004 Rises=F Damp=F DIIS: error= 6.79D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -381.014498814743 IErMin=10 ErrMin= 6.79D-07 ErrMax= 6.79D-07 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 7.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-04 0.142D-03 0.409D-04-0.644D-04-0.204D-02-0.413D-02 Coeff-Com: -0.117D-01-0.110D-01 0.129D+00 0.900D+00 Coeff: -0.697D-04 0.142D-03 0.409D-04-0.644D-04-0.204D-02-0.413D-02 Coeff: -0.117D-01-0.110D-01 0.129D+00 0.900D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=1.23D-06 DE=-1.00D-09 OVMax= 4.42D-06 Cycle 11 Pass 1 IDiag 1: E= -381.014498814780 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -381.014498814780 IErMin=11 ErrMin= 6.45D-08 ErrMax= 6.45D-08 EMaxC= 1.00D-01 BMatC= 3.90D-13 BMatP= 2.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-05 0.138D-04 0.115D-04 0.492D-05-0.295D-03-0.632D-03 Coeff-Com: -0.190D-02-0.603D-02 0.487D-02 0.130D+00 0.874D+00 Coeff: -0.663D-05 0.138D-04 0.115D-04 0.492D-05-0.295D-03-0.632D-03 Coeff: -0.190D-02-0.603D-02 0.487D-02 0.130D+00 0.874D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=8.87D-09 MaxDP=3.06D-07 DE=-3.68D-11 OVMax= 5.07D-07 SCF Done: E(RPBE1PBE) = -381.014498815 A.U. after 11 cycles Convg = 0.8875D-08 -V/T = 2.0085 KE= 3.777849274407D+02 PE=-1.540204755730D+03 EE= 4.559342690418D+02 Leave Link 502 at Sun May 4 22:58:07 2014, MaxMem= 67108864 cpu: 40.2 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.72D-05 Largest core mixing into a valence orbital is 1.58D-05 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Leave Link 801 at Sun May 4 22:58:07 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 100100000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: 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") (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') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 4480 Iteration 1 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 40 IRICut= 100 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 9 No map to state 8 New state 9 was old state 5 No map to state 10 Excitation Energies [eV] at current iteration: Root 1 : 1.837925541788732 Root 2 : 3.031062831137790 Root 3 : 3.581296202651479 Root 4 : 5.540236206416196 Root 5 : 5.682294555899081 Root 6 : 5.682726246735978 Root 7 : 6.074552874185538 Root 8 : 6.348310323559610 Root 9 : 6.718845104517490 Root 10 : 6.870932073130322 Iteration 2 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.017739098144095 Root 2 not converged, maximum delta is 0.010612076238009 Root 3 not converged, maximum delta is 0.050679767952970 Root 4 not converged, maximum delta is 0.047331556012174 Root 5 not converged, maximum delta is 0.055852155268861 Root 6 not converged, maximum delta is 0.010606180337628 Root 7 not converged, maximum delta is 0.026412703505125 Root 8 not converged, maximum delta is 0.030922134695438 Root 9 not converged, maximum delta is 0.104094816376737 Root 10 not converged, maximum delta is 0.020271228977642 Excitation Energies [eV] at current iteration: Root 1 : 1.792028028501718 Change is -0.045897513287014 Root 2 : 2.988095757571133 Change is -0.042967073566656 Root 3 : 3.233866036410828 Change is -0.347430166240651 Root 4 : 5.465650119198914 Change is -0.074586087217282 Root 5 : 5.572612970615617 Change is -0.109681585283465 Root 6 : 5.662761743070488 Change is -0.019964503665490 Root 7 : 6.023203687763397 Change is -0.051349186422142 Root 8 : 6.261647095249698 Change is -0.086663228309912 Root 9 : 6.366212264117347 Change is -0.352632840400143 Root 10 : 6.843485001705790 Change is -0.027447071424533 Iteration 3 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.002080399741987 Root 2 not converged, maximum delta is 0.001421472757782 Root 3 not converged, maximum delta is 0.006526405000219 Root 4 not converged, maximum delta is 0.003958057992718 Root 5 not converged, maximum delta is 0.016359941483462 Root 6 not converged, maximum delta is 0.001694089456841 Root 7 not converged, maximum delta is 0.002423491529571 Root 8 not converged, maximum delta is 0.003657760643429 Root 9 not converged, maximum delta is 0.033720698945707 Root 10 not converged, maximum delta is 0.003048279340687 Excitation Energies [eV] at current iteration: Root 1 : 1.791062154837241 Change is -0.000965873664477 Root 2 : 2.987194561237705 Change is -0.000901196333428 Root 3 : 3.224166117301118 Change is -0.009699919109710 Root 4 : 5.463188830517012 Change is -0.002461288681903 Root 5 : 5.563128748697039 Change is -0.009484221918577 Root 6 : 5.662302714441814 Change is -0.000459028628674 Root 7 : 6.022118724297859 Change is -0.001084963465538 Root 8 : 6.260089279708621 Change is -0.001557815541077 Root 9 : 6.346678547035425 Change is -0.019533717081922 Root 10 : 6.842802777652738 Change is -0.000682224053052 Iteration 4 Dimension 100 NMult 100 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001938552506938 Root 4 has converged. Root 5 not converged, maximum delta is 0.001327115909897 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.008635895666982 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.791052092684192 Change is -0.000010062153048 Root 2 : 2.987187694798100 Change is -0.000006866439606 Root 3 : 3.223662166865028 Change is -0.000503950436090 Root 4 : 5.463128806461643 Change is -0.000060024055369 Root 5 : 5.562560280518785 Change is -0.000568468178255 Root 6 : 5.662290028010208 Change is -0.000012686431606 Root 7 : 6.022084947278293 Change is -0.000033777019566 Root 8 : 6.260035240737730 Change is -0.000054038970892 Root 9 : 6.345030629329961 Change is -0.001647917705464 Root 10 : 6.842782926445527 Change is -0.000019851207210 Iteration 5 Dimension 106 NMult 106 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.791052092684211 Change is 0.000000000000019 Root 2 : 2.987187694798257 Change is 0.000000000000157 Root 3 : 3.223654330362931 Change is -0.000007836502097 Root 4 : 5.463128806461619 Change is -0.000000000000023 Root 5 : 5.562540799977289 Change is -0.000019480541495 Root 6 : 5.662290028010197 Change is -0.000000000000011 Root 7 : 6.022084947278289 Change is -0.000000000000004 Root 8 : 6.260035240737714 Change is -0.000000000000016 Root 9 : 6.344976793180888 Change is -0.000053836149073 Root 10 : 6.842782926445547 Change is 0.000000000000020 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0063 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.5323 -0.6178 0.0000 0.6651 0.0525 4 0.0000 0.0000 -0.0231 0.0005 0.0001 5 0.4883 0.4207 0.0000 0.4154 0.0566 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0510 0.0026 0.0004 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 -0.5093 0.5912 0.0000 0.6090 0.0947 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0061 0.0000 0.0004 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0765 0.0888 0.0000 0.0137 0.0772 4 0.0000 0.0000 0.0195 0.0004 0.0013 5 -0.0866 -0.0746 0.0000 0.0131 0.0426 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 -0.0146 0.0002 0.0006 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.1125 -0.1306 0.0000 0.0297 0.0849 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.2311 -0.2682 0.0000 2 0.6580 0.5668 0.0000 3 0.0000 0.0000 -1.2424 4 0.4440 -0.5153 0.0000 5 0.0000 0.0000 0.0000 6 -0.5577 -0.4805 0.0000 7 0.0747 -0.0868 0.0000 8 0.4388 0.3780 0.0000 9 0.0000 0.0000 0.5970 10 0.0487 0.0420 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.733717D+01 -0.851424D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.954837D+01 0.000000D+00 -0.592916D+01 3 0.000000D+00 0.000000D+00 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.609873D-02 -0.525400D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.424546D-02 0.000000D+00 0.683923D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 -0.323253D+03 2 0.000000D+00 0.000000D+00 0.375222D+03 3 0.714059D-03 0.615182D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 -0.420782D+03 0.000000D+00 2 -0.497100D-03 0.000000D+00 -0.800763D-03 3 0.000000D+00 0.261203D+03 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.145719D+02 0.169119D+02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.189657D+02 0.000000D+00 0.117752D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.199419D+02 2 0.000000D+00 0.000000D+00 -0.231471D+02 3 0.374918D+01 -0.435189D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 0.259578D+02 0.000000D+00 2 0.488030D+01 0.000000D+00 -0.302952D+01 3 0.000000D+00 -0.161141D+02 0.000000D+00 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.248684D-02 0.214258D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.173133D-02 0.000000D+00 -0.278882D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 7 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.913577D+00 -0.106174D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.119048D+01 0.000000D+00 -0.738014D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 8 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.177139D-02 0.152612D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.123319D-02 0.000000D+00 -0.198648D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 9 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 -0.162414D+03 2 0.000000D+00 0.000000D+00 0.188532D+03 3 -0.109309D-02 -0.941665D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 -0.211422D+03 0.000000D+00 2 0.760903D-03 0.000000D+00 0.122581D-02 3 0.000000D+00 0.131237D+03 0.000000D+00 10 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.291521D-03 -0.251292D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.203082D-03 0.000000D+00 0.326940D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0407 -0.0548 0.0000 0.0955 0.0637 4 0.0000 0.0000 -0.0005 0.0005 0.0003 5 -0.0423 -0.0314 0.0000 0.0737 0.0491 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 -0.0007 0.0007 0.0005 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 -0.0573 -0.0772 0.0000 0.1345 0.0897 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A" 1.7911 eV 692.24 nm f=0.0000 =0.000 28 -> 29 0.70232 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -380.948678859 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A" 2.9872 eV 415.05 nm f=0.0000 =0.000 26 -> 29 0.69399 Excited State 3: Singlet-A' 3.2237 eV 384.61 nm f=0.0525 =0.000 27 -> 29 0.70266 Excited State 4: Singlet-A" 5.4631 eV 226.95 nm f=0.0001 =0.000 23 -> 29 0.17059 28 -> 30 0.67125 Excited State 5: Singlet-A' 5.5625 eV 222.89 nm f=0.0566 =0.000 25 -> 29 0.62721 27 -> 31 0.32500 Excited State 6: Singlet-A" 5.6623 eV 218.96 nm f=0.0000 =0.000 26 -> 29 0.11155 28 -> 31 0.68452 Excited State 7: Singlet-A" 6.0221 eV 205.88 nm f=0.0004 =0.000 23 -> 29 0.67311 28 -> 30 -0.18523 Excited State 8: Singlet-A" 6.2600 eV 198.06 nm f=0.0000 =0.000 22 -> 29 0.67497 26 -> 30 0.17021 Excited State 9: Singlet-A' 6.3450 eV 195.41 nm f=0.0947 =0.000 24 -> 29 0.59927 27 -> 30 0.35297 Excited State 10: Singlet-A" 6.8428 eV 181.19 nm f=0.0000 =0.000 22 -> 29 -0.17687 26 -> 30 0.66305 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 190. Leave Link 914 at Sun May 4 23:03:29 2014, MaxMem= 67108864 cpu: 641.1 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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") (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') (A") (A') (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 -- -19.24117 -19.24116 -10.33947 -10.33926 -10.28957 Alpha occ. eigenvalues -- -10.28920 -10.27158 -10.27158 -1.09371 -1.06627 Alpha occ. eigenvalues -- -0.89423 -0.80044 -0.74410 -0.64400 -0.62604 Alpha occ. eigenvalues -- -0.54038 -0.52429 -0.49515 -0.46953 -0.45823 Alpha occ. eigenvalues -- -0.45530 -0.42319 -0.40880 -0.39257 -0.36565 Alpha occ. eigenvalues -- -0.30975 -0.27799 -0.26323 Alpha virt. eigenvalues -- -0.13110 -0.00166 0.00333 0.08495 0.13605 Alpha virt. eigenvalues -- 0.14729 0.16746 0.17321 0.20154 0.23220 Alpha virt. eigenvalues -- 0.29637 0.30583 0.32267 0.34457 0.46848 Alpha virt. eigenvalues -- 0.49635 0.49859 0.51388 0.52859 0.56285 Alpha virt. eigenvalues -- 0.58363 0.58915 0.60147 0.63904 0.65293 Alpha virt. eigenvalues -- 0.65660 0.66310 0.68405 0.75519 0.75719 Alpha virt. eigenvalues -- 0.81185 0.82746 0.83811 0.83897 0.88575 Alpha virt. eigenvalues -- 0.90427 0.91149 0.96025 0.98293 0.98876 Alpha virt. eigenvalues -- 1.01368 1.06112 1.06221 1.10592 1.15951 Alpha virt. eigenvalues -- 1.16137 1.20731 1.24562 1.30599 1.33372 Alpha virt. eigenvalues -- 1.37297 1.37501 1.38828 1.39897 1.40053 Alpha virt. eigenvalues -- 1.51865 1.64424 1.70441 1.72738 1.72977 Alpha virt. eigenvalues -- 1.79660 1.80161 1.82886 1.84520 1.87154 Alpha virt. eigenvalues -- 1.89599 1.90468 1.91536 1.95650 1.96018 Alpha virt. eigenvalues -- 2.02402 2.02852 2.02897 2.06555 2.22692 Alpha virt. eigenvalues -- 2.26324 2.27586 2.30717 2.35605 2.36088 Alpha virt. eigenvalues -- 2.38979 2.39313 2.45330 2.45731 2.47356 Alpha virt. eigenvalues -- 2.54268 2.56251 2.56837 2.60746 2.60884 Alpha virt. eigenvalues -- 2.64231 2.75808 2.78421 2.78827 2.91059 Alpha virt. eigenvalues -- 3.01415 3.05880 3.06708 3.13316 3.24269 Alpha virt. eigenvalues -- 3.30128 3.38897 3.47725 3.80491 3.84014 Alpha virt. eigenvalues -- 4.08932 4.09003 4.21503 4.29660 4.44528 Alpha virt. eigenvalues -- 4.65770 4.93647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.028129 0.519008 -0.068129 0.005094 -0.000180 0.004731 2 C 0.519008 4.721522 0.338933 -0.017561 -0.005048 -0.091895 3 C -0.068129 0.338933 5.140779 0.527053 -0.055316 0.003142 4 C 0.005094 -0.017561 0.527053 4.921560 0.435097 -0.055312 5 C -0.000180 -0.005048 -0.055316 0.435097 4.921575 0.527026 6 C 0.004731 -0.091895 0.003142 -0.055312 0.527026 5.140781 7 C -0.064736 0.252547 -0.091935 -0.005049 -0.017550 0.338922 8 H 0.001586 -0.025133 0.368648 -0.033212 0.004140 -0.000486 9 H -0.000074 0.002793 -0.026289 0.375623 -0.038083 0.004241 10 O -0.002757 -0.064702 0.004730 -0.000179 0.005097 -0.068127 11 H 0.000001 -0.000139 0.004241 -0.038084 0.375621 -0.026287 12 H -0.000044 0.003946 -0.000486 0.004140 -0.033206 0.368656 7 8 9 10 11 12 1 O -0.064736 0.001586 -0.000074 -0.002757 0.000001 -0.000044 2 C 0.252547 -0.025133 0.002793 -0.064702 -0.000139 0.003946 3 C -0.091935 0.368648 -0.026289 0.004730 0.004241 -0.000486 4 C -0.005049 -0.033212 0.375623 -0.000179 -0.038084 0.004140 5 C -0.017550 0.004140 -0.038083 0.005097 0.375621 -0.033206 6 C 0.338922 -0.000486 0.004241 -0.068127 -0.026287 0.368656 7 C 4.721584 0.003947 -0.000139 0.518945 0.002793 -0.025137 8 H 0.003947 0.521920 -0.005482 -0.000044 -0.000138 0.000013 9 H -0.000139 -0.005482 0.534329 0.000001 -0.003968 -0.000138 10 O 0.518945 -0.000044 0.000001 8.028175 -0.000074 0.001583 11 H 0.002793 -0.000138 -0.003968 -0.000074 0.534331 -0.005481 12 H -0.025137 0.000013 -0.000138 0.001583 -0.005481 0.521918 Mulliken atomic charges: 1 1 O -0.422628 2 C 0.365730 3 C -0.145371 4 C -0.119171 5 C -0.119174 6 C -0.145391 7 C 0.365807 8 H 0.164241 9 H 0.157185 10 O -0.422648 11 H 0.157185 12 H 0.164235 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.422628 2 C 0.365730 3 C 0.018870 4 C 0.038014 5 C 0.038011 6 C 0.018844 7 C 0.365807 10 O -0.422648 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 804.2027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1369 Y= -3.5639 Z= 0.0000 Tot= 5.4603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2781 YY= -44.6928 ZZ= -44.7375 XY= -1.9568 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3753 YY= 0.2100 ZZ= 0.1653 XY= -1.9568 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4374 YYY= -18.8589 ZZZ= 0.0000 XYY= -4.5096 XXY= -2.6332 XXZ= 0.0000 XZZ= 6.2987 YZZ= 5.4262 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -490.9709 YYYY= -472.0469 ZZZZ= -41.5846 XXXY= -28.0405 XXXZ= 0.0000 YYYX= -35.1931 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -144.9307 XXZZ= -91.5180 YYZZ= -88.6924 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.4393 N-N= 3.254710604323D+02 E-N=-1.540204754620D+03 KE= 3.777849274407D+02 Symmetry A' KE= 3.662741928835D+02 Symmetry A" KE= 1.151073455717D+01 Leave Link 601 at Sun May 4 23:03:29 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C6H4O2\LMC\04-May-2014\0\\# PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read\\o-benzoquinon a\\0,1\O,0,-0.028415692,0.,0.0026320616\C,0,0.0188101225,0.,1.23099851 21\C,0,1.2805764217,0.,1.9809635626\C,0,1.2713364966,0.,3.3313593693\C ,0,0.0324186405,0.,4.1004045217\C,0,-1.1818631371,0.,3.5094952189\C,0, -1.2940942179,0.,2.0459695298\H,0,2.1964052683,0.,1.4066260938\H,0,2.2 057394685,0.,3.8770417884\O,0,-2.3739639903,0.,1.4586058655\H,0,0.1068 365388,0.,5.1799136818\H,0,-2.1029332058,0.,4.0753891112\\Version=EM64 L-G09RevA.01\State=1-A'\HF=-381.0144988\RMSD=8.875e-09\PG=CS [SG(C6H4O 2)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 11 minutes 23.9 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sun May 4 23:03:29 2014.