Entering Gaussian System, Link 0=g09 Input=010-azuleno.com Output=010-azuleno.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-2177.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= 2178. 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 29-Apr-2014 ****************************************** %chk=010-azuleno Default route: MaxDisk=10GB ---------------- #4-31g** MP2 opt ---------------- 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=9,16=1,25=1,30=1,71=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=9,16=1,25=1,30=1,71=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; ------------------------------------ azuleno (optimizado con 4-31G** MP2) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r2 C 1 r3 2 a3 C 2 r4 1 a4 3 d4 0 C 3 r5 1 a5 2 d5 0 C 4 r6 2 a6 1 d6 0 C 5 r7 3 a7 1 d7 0 C 6 r8 4 a8 2 d8 0 C 8 r9 6 a9 4 d9 0 C 9 r10 8 a10 6 d10 0 H 1 r11 2 a11 3 d11 0 H 2 r12 1 a12 3 d12 0 H 3 r13 1 a13 2 d13 0 H 4 r14 2 a14 1 d14 0 H 5 r15 3 a15 1 d15 0 H 8 r16 6 a16 4 d16 0 H 9 r17 8 a17 6 d17 0 H 10 r18 9 a18 8 d18 0 Variables: r2 1.39481 r3 1.39486 a3 129.70603 r4 1.39504 a4 128.94509 d4 0. r5 1.39499 a5 128.92571 d5 0. r6 1.38789 a6 128.73642 d6 0. r7 1.38784 a7 128.73995 d7 0. r8 1.40107 a8 126.05471 d8 180. r9 1.40119 a9 108.47685 d9 180. r10 1.40114 a10 110.07869 d10 0. r11 1.08478 a11 115.14905 d11 180. r12 1.08374 a12 115.50196 d12 180. r13 1.08372 a13 115.49841 d13 180. r14 1.08671 a14 115.86278 d14 180. r15 1.08673 a15 115.88434 d15 180. r16 1.07957 a16 125.1244 d16 0. r17 1.0811 a17 124.95776 d17 180. r18 1.07957 a18 126.39799 d18 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 estimate D2E/DX2 ! ! R2 R(1,3) 1.3949 estimate D2E/DX2 ! ! R3 R(1,11) 1.0848 estimate D2E/DX2 ! ! R4 R(2,4) 1.395 estimate D2E/DX2 ! ! R5 R(2,12) 1.0837 estimate D2E/DX2 ! ! R6 R(3,5) 1.395 estimate D2E/DX2 ! ! R7 R(3,13) 1.0837 estimate D2E/DX2 ! ! R8 R(4,6) 1.3879 estimate D2E/DX2 ! ! R9 R(4,14) 1.0867 estimate D2E/DX2 ! ! R10 R(5,7) 1.3878 estimate D2E/DX2 ! ! R11 R(5,15) 1.0867 estimate D2E/DX2 ! ! R12 R(6,7) 1.5015 estimate D2E/DX2 ! ! R13 R(6,8) 1.4011 estimate D2E/DX2 ! ! R14 R(7,10) 1.4012 estimate D2E/DX2 ! ! R15 R(8,9) 1.4012 estimate D2E/DX2 ! ! R16 R(8,16) 1.0796 estimate D2E/DX2 ! ! R17 R(9,10) 1.4011 estimate D2E/DX2 ! ! R18 R(9,17) 1.0811 estimate D2E/DX2 ! ! R19 R(10,18) 1.0796 estimate D2E/DX2 ! ! A1 A(2,1,3) 129.706 estimate D2E/DX2 ! ! A2 A(2,1,11) 115.149 estimate D2E/DX2 ! ! A3 A(3,1,11) 115.1449 estimate D2E/DX2 ! ! A4 A(1,2,4) 128.9451 estimate D2E/DX2 ! ! A5 A(1,2,12) 115.502 estimate D2E/DX2 ! ! A6 A(4,2,12) 115.553 estimate D2E/DX2 ! ! A7 A(1,3,5) 128.9257 estimate D2E/DX2 ! ! A8 A(1,3,13) 115.4984 estimate D2E/DX2 ! ! A9 A(5,3,13) 115.5759 estimate D2E/DX2 ! ! A10 A(2,4,6) 128.7364 estimate D2E/DX2 ! ! A11 A(2,4,14) 115.8628 estimate D2E/DX2 ! ! A12 A(6,4,14) 115.4008 estimate D2E/DX2 ! ! A13 A(3,5,7) 128.7399 estimate D2E/DX2 ! ! A14 A(3,5,15) 115.8843 estimate D2E/DX2 ! ! A15 A(7,5,15) 115.3757 estimate D2E/DX2 ! ! A16 A(4,6,7) 127.4584 estimate D2E/DX2 ! ! A17 A(4,6,8) 126.0547 estimate D2E/DX2 ! ! A18 A(7,6,8) 106.4869 estimate D2E/DX2 ! ! A19 A(5,7,6) 127.4884 estimate D2E/DX2 ! ! A20 A(5,7,10) 126.0302 estimate D2E/DX2 ! ! A21 A(6,7,10) 106.4814 estimate D2E/DX2 ! ! A22 A(6,8,9) 108.4768 estimate D2E/DX2 ! ! A23 A(6,8,16) 125.1244 estimate D2E/DX2 ! ! A24 A(9,8,16) 126.3988 estimate D2E/DX2 ! ! A25 A(8,9,10) 110.0787 estimate D2E/DX2 ! ! A26 A(8,9,17) 124.9578 estimate D2E/DX2 ! ! A27 A(10,9,17) 124.9636 estimate D2E/DX2 ! ! A28 A(7,10,9) 108.4762 estimate D2E/DX2 ! ! A29 A(7,10,18) 125.1258 estimate D2E/DX2 ! ! A30 A(9,10,18) 126.398 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,3,13) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,3,5) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,3,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,4,14) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,4,6) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,4,14) 0.0 estimate D2E/DX2 ! ! D13 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D14 D(1,3,5,15) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,5,7) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,5,15) 0.0 estimate D2E/DX2 ! ! D17 D(2,4,6,7) 0.0 estimate D2E/DX2 ! ! D18 D(2,4,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(14,4,6,7) 180.0 estimate D2E/DX2 ! ! D20 D(14,4,6,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,5,7,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,5,7,10) 180.0 estimate D2E/DX2 ! ! D23 D(15,5,7,6) 180.0 estimate D2E/DX2 ! ! D24 D(15,5,7,10) 0.0 estimate D2E/DX2 ! ! D25 D(4,6,7,5) 0.0 estimate D2E/DX2 ! ! D26 D(4,6,7,10) 180.0 estimate D2E/DX2 ! ! D27 D(8,6,7,5) 180.0 estimate D2E/DX2 ! ! D28 D(8,6,7,10) 0.0 estimate D2E/DX2 ! ! D29 D(4,6,8,9) 180.0 estimate D2E/DX2 ! ! D30 D(4,6,8,16) 0.0 estimate D2E/DX2 ! ! D31 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(7,6,8,16) 180.0 estimate D2E/DX2 ! ! D33 D(5,7,10,9) 180.0 estimate D2E/DX2 ! ! D34 D(5,7,10,18) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,10,9) 0.0 estimate D2E/DX2 ! ! D36 D(6,7,10,18) 180.0 estimate D2E/DX2 ! ! D37 D(6,8,9,10) 0.0 estimate D2E/DX2 ! ! D38 D(6,8,9,17) 180.0 estimate D2E/DX2 ! ! D39 D(16,8,9,10) 180.0 estimate D2E/DX2 ! ! D40 D(16,8,9,17) 0.0 estimate D2E/DX2 ! ! D41 D(8,9,10,7) 0.0 estimate D2E/DX2 ! ! D42 D(8,9,10,18) 180.0 estimate D2E/DX2 ! ! D43 D(17,9,10,7) 180.0 estimate D2E/DX2 ! ! D44 D(17,9,10,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 103 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.394810 3 6 0 1.073108 0.000000 -0.891102 4 6 0 1.084989 0.000000 2.271696 5 6 0 2.440728 0.000000 -0.616130 6 6 0 2.440920 0.000000 1.975596 7 6 0 3.078803 0.000000 0.616330 8 6 0 3.488201 0.000000 2.906292 9 6 0 4.702930 0.000000 2.207894 10 6 0 4.464017 0.000000 0.827271 11 1 0 -0.981946 0.000000 -0.461003 12 1 0 -0.978150 0.000000 1.861404 13 1 0 0.807124 0.000000 -1.941674 14 1 0 0.839011 0.000000 3.330204 15 1 0 3.098557 0.000000 -1.481137 16 1 0 3.365945 0.000000 3.978920 17 1 0 5.681577 0.000000 2.667282 18 1 0 5.211023 0.000000 0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 1.394856 2.525263 0.000000 4 C 2.517499 1.395038 3.162820 0.000000 5 C 2.517294 3.162441 1.394989 3.190230 0.000000 6 C 3.140235 2.509065 3.176298 1.387885 2.591726 7 C 3.139887 3.175698 2.509016 2.591434 1.387839 8 C 4.540273 3.801595 4.500319 2.485587 3.674868 9 C 5.195416 4.772699 4.772775 3.618504 3.618379 10 C 4.540024 4.499949 3.801456 3.674805 2.485377 11 H 1.084777 2.099585 2.099579 3.426348 3.426188 12 H 2.102761 1.083738 3.432776 2.103540 4.222192 13 H 2.102748 3.432721 1.083720 4.222523 2.103742 14 H 3.434268 2.109429 4.227792 1.086713 4.258996 15 H 3.434359 4.227543 2.109641 4.258897 1.086727 16 H 5.211659 4.243491 5.382770 2.849101 4.687271 17 H 6.276521 5.822328 5.822378 4.613579 4.613447 18 H 5.211243 5.382286 4.243114 4.687168 2.848760 6 7 8 9 10 6 C 0.000000 7 C 1.501499 0.000000 8 C 1.401068 2.326270 0.000000 9 C 2.273906 2.273954 1.401187 0.000000 10 C 2.326278 1.401183 2.296637 1.401142 0.000000 11 H 4.201551 4.201229 5.596506 6.280193 5.596263 12 H 3.420977 4.243710 4.586947 5.691637 5.539550 13 H 4.244326 3.421098 5.539941 5.691768 4.586929 14 H 2.097874 3.518775 2.682892 4.023612 4.405149 15 H 3.518734 2.097560 4.404696 4.022805 2.682019 16 H 2.206576 3.374828 1.079573 2.219023 3.337462 17 H 3.313651 3.313735 2.206360 1.081105 2.206376 18 H 3.374846 2.206696 3.337465 2.218975 1.079574 11 12 13 14 15 11 H 0.000000 12 H 2.322410 0.000000 13 H 2.322318 4.201263 0.000000 14 H 4.205845 2.336546 5.271975 0.000000 15 H 4.206088 5.271823 2.337255 5.315500 0.000000 16 H 6.214263 4.832705 6.449884 2.608875 5.466600 17 H 7.361298 6.708309 6.708410 4.887731 4.886857 18 H 6.213841 6.449400 4.832456 5.467009 2.607755 16 17 18 16 H 0.000000 17 H 2.661306 0.000000 18 H 4.342516 2.661338 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 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 6 0 2.011363 -1.479324 0.000000 2 6 0 0.785758 -2.145197 0.000000 3 6 0 2.282070 -0.110989 0.000000 4 6 0 -0.502719 -1.610448 0.000000 5 6 0 1.387562 0.959455 0.000000 6 6 0 -0.889852 -0.277649 0.000000 7 6 0 0.000000 0.931756 0.000000 8 6 0 -2.207610 0.198278 0.000000 9 6 0 -2.173839 1.599058 0.000000 10 6 0 -0.846644 2.048227 0.000000 11 1 0 2.885216 -2.122070 0.000000 12 1 0 0.842729 -3.227437 0.000000 13 1 0 3.332176 0.156830 0.000000 14 1 0 -1.315391 -2.331911 0.000000 15 1 0 1.833592 1.950431 0.000000 16 1 0 -3.091753 -0.421213 0.000000 17 1 0 -3.044698 2.239676 0.000000 18 1 0 -0.518411 3.076694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8530556 1.2596676 0.8738497 Standard basis: 4-31G** (6D, 7F) There are 142 symmetry adapted basis functions of A' symmetry. There are 48 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. 190 basis functions, 316 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4702306068 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 190 RedAO= T NBF= 142 48 NBsUse= 190 1.00D-06 NBFU= 142 48 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+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') (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') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -382.908989574 A.U. after 15 cycles Convg = 0.9842D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+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: 11 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Disk-based method using ON**2 memory for 24 occupieds at a time. Estimated scratch disk usage= 320387630 words. Actual scratch disk usage= 272144942 words. JobTyp=1 Pass 1: I= 11 to 34 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7023666956D-01 E2= -0.1762837401D+00 alpha-beta T2 = 0.3571196271D+00 E2= -0.9755798300D+00 beta-beta T2 = 0.7023666956D-01 E2= -0.1762837401D+00 ANorm= 0.1223761809D+01 E2 = -0.1328147310D+01 EUMP2 = -0.38423713688461D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.08D-03 Max=1.08D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=2.08D-02 LinEq1: Iter= 2 NonCon= 1 RMS=4.08D-04 Max=1.76D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=1.06D-02 LinEq1: Iter= 4 NonCon= 1 RMS=8.39D-05 Max=3.32D-03 LinEq1: Iter= 5 NonCon= 1 RMS=3.04D-05 Max=1.04D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.53D-05 Max=4.18D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.98D-06 Max=1.38D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.26D-06 Max=2.09D-05 LinEq1: Iter= 9 NonCon= 1 RMS=4.28D-07 Max=1.60D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-07 Max=1.74D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.10D-08 Max=9.24D-07 LinEq1: Iter= 12 NonCon= 1 RMS=9.21D-09 Max=1.16D-07 LinEq1: Iter= 13 NonCon= 1 RMS=2.02D-09 Max=7.48D-08 LinEq1: Iter= 14 NonCon= 1 RMS=6.50D-10 Max=2.75D-08 LinEq1: Iter= 15 NonCon= 1 RMS=1.39D-10 Max=2.67D-09 LinEq1: Iter= 16 NonCon= 0 RMS=4.81D-11 Max=9.74D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 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") (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') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (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 -- -11.24573 -11.24572 -11.24398 -11.22694 -11.22689 Alpha occ. eigenvalues -- -11.22283 -11.22221 -11.21072 -11.19299 -11.19294 Alpha occ. eigenvalues -- -1.16497 -1.10374 -1.06083 -0.99387 -0.95194 Alpha occ. eigenvalues -- -0.87356 -0.83912 -0.74265 -0.73713 -0.70060 Alpha occ. eigenvalues -- -0.67218 -0.62202 -0.61818 -0.56529 -0.54811 Alpha occ. eigenvalues -- -0.52230 -0.52181 -0.51984 -0.50438 -0.46983 Alpha occ. eigenvalues -- -0.44227 -0.39884 -0.28999 -0.25066 Alpha virt. eigenvalues -- 0.06086 0.09199 0.22161 0.25998 0.26839 Alpha virt. eigenvalues -- 0.27848 0.30331 0.31615 0.32819 0.32969 Alpha virt. eigenvalues -- 0.35404 0.35562 0.35892 0.40585 0.46105 Alpha virt. eigenvalues -- 0.48125 0.50375 0.55107 0.56177 0.59615 Alpha virt. eigenvalues -- 0.63417 0.66080 0.68897 0.78920 0.80362 Alpha virt. eigenvalues -- 0.81634 0.82282 0.85516 0.87657 0.87948 Alpha virt. eigenvalues -- 0.88043 0.88752 0.89424 0.89890 0.91010 Alpha virt. eigenvalues -- 0.91124 0.93418 0.94593 0.95068 1.00621 Alpha virt. eigenvalues -- 1.02589 1.02957 1.07572 1.11504 1.11875 Alpha virt. eigenvalues -- 1.12536 1.13154 1.13573 1.14261 1.15540 Alpha virt. eigenvalues -- 1.15830 1.17918 1.24710 1.26203 1.31648 Alpha virt. eigenvalues -- 1.33314 1.34141 1.35857 1.38103 1.41495 Alpha virt. eigenvalues -- 1.42952 1.49784 1.51042 1.52236 1.53445 Alpha virt. eigenvalues -- 1.54570 1.57939 1.60976 1.62456 1.66619 Alpha virt. eigenvalues -- 1.67336 1.67474 1.70455 1.70606 1.73547 Alpha virt. eigenvalues -- 1.73973 1.77792 1.85473 1.97429 2.02449 Alpha virt. eigenvalues -- 2.04315 2.08222 2.12332 2.12652 2.14277 Alpha virt. eigenvalues -- 2.19010 2.19406 2.21769 2.22467 2.22972 Alpha virt. eigenvalues -- 2.27395 2.27445 2.28153 2.31308 2.33436 Alpha virt. eigenvalues -- 2.36555 2.38856 2.40417 2.45592 2.47428 Alpha virt. eigenvalues -- 2.50372 2.54043 2.59879 2.65888 2.67601 Alpha virt. eigenvalues -- 2.69358 2.69708 2.70175 2.71999 2.76328 Alpha virt. eigenvalues -- 2.77443 2.78134 2.81330 2.81800 2.82634 Alpha virt. eigenvalues -- 2.83323 2.85628 2.86685 2.88526 2.92867 Alpha virt. eigenvalues -- 2.96816 2.98453 3.01119 3.01272 3.02702 Alpha virt. eigenvalues -- 3.07390 3.09803 3.10355 3.10956 3.21519 Alpha virt. eigenvalues -- 3.24953 3.35830 3.39327 3.48616 3.48680 Alpha virt. eigenvalues -- 3.59675 3.59914 3.60822 3.61580 3.65660 Alpha virt. eigenvalues -- 3.72276 3.74513 3.91492 4.03004 4.14999 Alpha virt. eigenvalues -- 4.15357 4.32143 4.39642 4.42853 4.45297 Alpha virt. eigenvalues -- 4.50172 4.60129 4.68615 4.99795 5.09673 Alpha virt. eigenvalues -- 5.13665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.792353 0.532124 0.532153 -0.047551 -0.047576 -0.004454 2 C 0.532124 4.875141 -0.051864 0.523747 -0.004126 -0.050928 3 C 0.532153 -0.051864 4.875120 -0.004122 0.523704 -0.000421 4 C -0.047551 0.523747 -0.004122 4.796009 -0.001165 0.523230 5 C -0.047576 -0.004126 0.523704 -0.001165 4.795949 -0.031837 6 C -0.004454 -0.050928 -0.000421 0.523230 -0.031837 4.800731 7 C -0.004462 -0.000426 -0.050930 -0.031869 0.523316 0.443122 8 C -0.000018 0.001120 0.000031 -0.047184 0.003590 0.557058 9 C 0.000017 -0.000078 -0.000078 0.001922 0.001921 -0.081570 10 C -0.000018 0.000031 0.001122 0.003590 -0.047200 -0.081220 11 H 0.406013 -0.035551 -0.035556 0.002631 0.002632 -0.000038 12 H -0.035790 0.407756 0.002663 -0.034969 -0.000061 0.002451 13 H -0.035789 0.002663 0.407749 -0.000061 -0.034942 0.000007 14 H 0.002581 -0.034278 -0.000047 0.401694 -0.000095 -0.035421 15 H 0.002581 -0.000047 -0.034256 -0.000095 0.401699 0.002588 16 H 0.000001 -0.000019 -0.000001 -0.000558 -0.000083 -0.031039 17 H 0.000000 0.000001 0.000001 -0.000061 -0.000061 0.002949 18 H 0.000001 -0.000001 -0.000019 -0.000083 -0.000561 0.002528 7 8 9 10 11 12 1 C -0.004462 -0.000018 0.000017 -0.000018 0.406013 -0.035790 2 C -0.000426 0.001120 -0.000078 0.000031 -0.035551 0.407756 3 C -0.050930 0.000031 -0.000078 0.001122 -0.035556 0.002663 4 C -0.031869 -0.047184 0.001922 0.003590 0.002631 -0.034969 5 C 0.523316 0.003590 0.001921 -0.047200 0.002632 -0.000061 6 C 0.443122 0.557058 -0.081570 -0.081220 -0.000038 0.002451 7 C 4.800859 -0.081208 -0.081578 0.556970 -0.000038 0.000007 8 C -0.081208 4.907723 0.556924 -0.094069 0.000001 -0.000078 9 C -0.081578 0.556924 4.827480 0.557005 0.000000 0.000001 10 C 0.556970 -0.094069 0.557005 4.907761 0.000001 0.000001 11 H -0.000038 0.000001 0.000000 0.000001 0.524518 -0.004807 12 H 0.000007 -0.000078 0.000001 0.000001 -0.004807 0.529920 13 H 0.002450 0.000001 0.000001 -0.000078 -0.004806 -0.000117 14 H 0.002587 -0.002624 -0.000004 -0.000075 -0.000115 -0.004378 15 H -0.035449 -0.000075 -0.000004 -0.002637 -0.000115 0.000002 16 H 0.002528 0.399800 -0.024634 0.002846 0.000000 0.000000 17 H 0.002950 -0.026870 0.395675 -0.026863 0.000000 0.000000 18 H -0.031037 0.002846 -0.024633 0.399798 0.000000 0.000000 13 14 15 16 17 18 1 C -0.035789 0.002581 0.002581 0.000001 0.000000 0.000001 2 C 0.002663 -0.034278 -0.000047 -0.000019 0.000001 -0.000001 3 C 0.407749 -0.000047 -0.034256 -0.000001 0.000001 -0.000019 4 C -0.000061 0.401694 -0.000095 -0.000558 -0.000061 -0.000083 5 C -0.034942 -0.000095 0.401699 -0.000083 -0.000061 -0.000561 6 C 0.000007 -0.035421 0.002588 -0.031039 0.002949 0.002528 7 C 0.002450 0.002587 -0.035449 0.002528 0.002950 -0.031037 8 C 0.000001 -0.002624 -0.000075 0.399800 -0.026870 0.002846 9 C 0.000001 -0.000004 -0.000004 -0.024634 0.395675 -0.024633 10 C -0.000078 -0.000075 -0.002637 0.002846 -0.026863 0.399798 11 H -0.004806 -0.000115 -0.000115 0.000000 0.000000 0.000000 12 H -0.000117 -0.004378 0.000002 0.000000 0.000000 0.000000 13 H 0.529860 0.000002 -0.004369 0.000000 0.000000 0.000000 14 H 0.000002 0.517231 0.000003 0.002408 -0.000004 0.000002 15 H -0.004369 0.000003 0.517236 0.000002 -0.000004 0.002412 16 H 0.000000 0.002408 0.000002 0.522588 -0.000888 -0.000064 17 H 0.000000 -0.000004 -0.000004 -0.000888 0.518692 -0.000888 18 H 0.000000 0.000002 0.002412 -0.000064 -0.000888 0.522594 Mulliken atomic charges: 1 1 C -0.092167 2 C -0.165265 3 C -0.165249 4 C -0.085104 5 C -0.085104 6 C -0.017735 7 C -0.017792 8 C -0.176967 9 C -0.128366 10 C -0.176964 11 H 0.145231 12 H 0.137399 13 H 0.137430 14 H 0.150533 15 H 0.150530 16 H 0.127113 17 H 0.135370 18 H 0.127107 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053064 2 C -0.027865 3 C -0.027819 4 C 0.065429 5 C 0.065426 6 C -0.017735 7 C -0.017792 8 C -0.049855 9 C 0.007005 10 C -0.049857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1302.8091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1865 Y= -0.8727 Z= 0.0000 Tot= 1.4728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8407 YY= -50.4446 ZZ= -63.8916 XY= 0.6352 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2183 YY= 4.6144 ZZ= -8.8326 XY= 0.6352 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7880 YYY= -4.8279 ZZZ= 0.0000 XYY= 2.3598 XXY= -1.9010 XXZ= 0.0000 XZZ= 0.9808 YZZ= -0.7214 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.4156 YYYY= -704.3033 ZZZZ= -67.1093 XXXY= 126.2184 XXXZ= 0.0000 YYYX= 135.1107 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -253.4040 XXZZ= -191.0378 YYZZ= -156.7275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 54.9661 N-N= 4.544702306068D+02 E-N=-1.798091577553D+03 KE= 3.800232721404D+02 Symmetry A' KE= 3.700746116016D+02 Symmetry A" KE= 9.948660538827D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007627 0.000000000 -0.000043704 2 6 -0.000051079 0.000000000 0.000073105 3 6 -0.000038622 0.000000000 -0.000025541 4 6 0.000002377 0.000000000 0.000012259 5 6 0.000041506 0.000000000 -0.000034431 6 6 -0.000029104 0.000000000 -0.000043664 7 6 0.000105700 0.000000000 0.000054993 8 6 0.000008314 0.000000000 0.000042911 9 6 -0.000022239 0.000000000 0.000010229 10 6 -0.000025750 0.000000000 -0.000026874 11 1 0.000014493 0.000000000 0.000013222 12 1 0.000020092 0.000000000 -0.000025690 13 1 0.000017951 0.000000000 0.000017156 14 1 0.000025085 0.000000000 -0.000010797 15 1 -0.000033815 0.000000000 0.000005792 16 1 -0.000000793 0.000000000 -0.000005876 17 1 -0.000017637 0.000000000 -0.000012818 18 1 -0.000008851 0.000000000 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105700 RMS 0.000027404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056627 RMS 0.000014843 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.01541 0.01799 0.01834 0.02073 0.02073 Eigenvalues --- 0.02074 0.02074 0.02156 0.02156 0.02157 Eigenvalues --- 0.02157 0.02171 0.02201 0.02207 0.02222 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22200 0.22925 0.24016 0.24739 0.30497 Eigenvalues --- 0.35194 0.35195 0.35423 0.35546 0.35549 Eigenvalues --- 0.35861 0.36046 0.36046 0.40467 0.42505 Eigenvalues --- 0.43522 0.44392 0.45426 0.45438 0.46459 Eigenvalues --- 0.46483 0.47331 0.474261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.35954474D-08 EMin= 1.54064013D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008856 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63581 0.00004 0.00000 0.00008 0.00008 2.63589 R2 2.63590 0.00001 0.00000 0.00003 0.00003 2.63592 R3 2.04993 -0.00002 0.00000 -0.00005 -0.00005 2.04988 R4 2.63624 0.00001 0.00000 0.00001 0.00001 2.63625 R5 2.04797 -0.00003 0.00000 -0.00008 -0.00008 2.04789 R6 2.63615 0.00003 0.00000 0.00006 0.00006 2.63621 R7 2.04793 -0.00002 0.00000 -0.00006 -0.00006 2.04788 R8 2.62272 -0.00001 0.00000 -0.00002 -0.00002 2.62270 R9 2.05359 -0.00002 0.00000 -0.00005 -0.00005 2.05354 R10 2.62263 0.00004 0.00000 0.00008 0.00008 2.62271 R11 2.05362 -0.00003 0.00000 -0.00007 -0.00007 2.05354 R12 2.83742 0.00000 0.00000 0.00001 0.00001 2.83743 R13 2.64763 0.00001 0.00000 0.00002 0.00002 2.64765 R14 2.64785 -0.00006 0.00000 -0.00013 -0.00013 2.64772 R15 2.64786 -0.00001 0.00000 -0.00002 -0.00002 2.64784 R16 2.04010 -0.00001 0.00000 -0.00002 -0.00002 2.04008 R17 2.64778 0.00001 0.00000 0.00002 0.00002 2.64779 R18 2.04299 -0.00002 0.00000 -0.00006 -0.00006 2.04293 R19 2.04010 -0.00001 0.00000 -0.00002 -0.00002 2.04008 A1 2.26380 0.00001 0.00000 0.00003 0.00003 2.26383 A2 2.00973 -0.00001 0.00000 -0.00005 -0.00005 2.00968 A3 2.00966 0.00000 0.00000 0.00002 0.00002 2.00968 A4 2.25052 -0.00003 0.00000 -0.00012 -0.00012 2.25039 A5 2.01589 0.00000 0.00000 -0.00003 -0.00003 2.01586 A6 2.01678 0.00003 0.00000 0.00015 0.00015 2.01693 A7 2.25018 0.00001 0.00000 0.00006 0.00006 2.25023 A8 2.01583 0.00001 0.00000 0.00006 0.00006 2.01588 A9 2.01718 -0.00002 0.00000 -0.00011 -0.00011 2.01707 A10 2.24687 0.00001 0.00000 0.00004 0.00004 2.24691 A11 2.02219 0.00002 0.00000 0.00012 0.00012 2.02231 A12 2.01412 -0.00003 0.00000 -0.00016 -0.00016 2.01397 A13 2.24694 0.00000 0.00000 -0.00002 -0.00002 2.24692 A14 2.02256 -0.00002 0.00000 -0.00014 -0.00014 2.02242 A15 2.01369 0.00003 0.00000 0.00016 0.00016 2.01384 A16 2.22457 0.00004 0.00000 0.00014 0.00014 2.22471 A17 2.20007 -0.00003 0.00000 -0.00014 -0.00014 2.19993 A18 1.85855 0.00000 0.00000 0.00000 0.00000 1.85855 A19 2.22509 -0.00003 0.00000 -0.00012 -0.00012 2.22497 A20 2.19964 0.00001 0.00000 0.00006 0.00006 2.19970 A21 1.85845 0.00002 0.00000 0.00006 0.00006 1.85851 A22 1.89328 -0.00002 0.00000 -0.00009 -0.00009 1.89319 A23 2.18383 0.00001 0.00000 0.00003 0.00003 2.18387 A24 2.20607 0.00001 0.00000 0.00005 0.00005 2.20613 A25 1.92124 0.00002 0.00000 0.00009 0.00009 1.92133 A26 2.18092 -0.00001 0.00000 -0.00002 -0.00002 2.18090 A27 2.18103 -0.00001 0.00000 -0.00007 -0.00007 2.18095 A28 1.89327 -0.00001 0.00000 -0.00007 -0.00007 1.89320 A29 2.18386 0.00000 0.00000 -0.00001 -0.00001 2.18385 A30 2.20606 0.00001 0.00000 0.00008 0.00008 2.20614 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-3.679774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3949 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,4) 1.395 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,5) 1.395 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3879 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3878 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5015 -DE/DX = 0.0 ! ! R13 R(6,8) 1.4011 -DE/DX = 0.0 ! ! R14 R(7,10) 1.4012 -DE/DX = -0.0001 ! ! R15 R(8,9) 1.4012 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0796 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4011 -DE/DX = 0.0 ! ! R18 R(9,17) 1.0811 -DE/DX = 0.0 ! ! R19 R(10,18) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.706 -DE/DX = 0.0 ! ! A2 A(2,1,11) 115.149 -DE/DX = 0.0 ! ! A3 A(3,1,11) 115.1449 -DE/DX = 0.0 ! ! A4 A(1,2,4) 128.9451 -DE/DX = 0.0 ! ! A5 A(1,2,12) 115.502 -DE/DX = 0.0 ! ! A6 A(4,2,12) 115.553 -DE/DX = 0.0 ! ! A7 A(1,3,5) 128.9257 -DE/DX = 0.0 ! ! A8 A(1,3,13) 115.4984 -DE/DX = 0.0 ! ! A9 A(5,3,13) 115.5759 -DE/DX = 0.0 ! ! A10 A(2,4,6) 128.7364 -DE/DX = 0.0 ! ! A11 A(2,4,14) 115.8628 -DE/DX = 0.0 ! ! A12 A(6,4,14) 115.4008 -DE/DX = 0.0 ! ! A13 A(3,5,7) 128.7399 -DE/DX = 0.0 ! ! A14 A(3,5,15) 115.8843 -DE/DX = 0.0 ! ! A15 A(7,5,15) 115.3757 -DE/DX = 0.0 ! ! A16 A(4,6,7) 127.4584 -DE/DX = 0.0 ! ! A17 A(4,6,8) 126.0547 -DE/DX = 0.0 ! ! A18 A(7,6,8) 106.4869 -DE/DX = 0.0 ! ! A19 A(5,7,6) 127.4884 -DE/DX = 0.0 ! ! A20 A(5,7,10) 126.0302 -DE/DX = 0.0 ! ! A21 A(6,7,10) 106.4814 -DE/DX = 0.0 ! ! A22 A(6,8,9) 108.4768 -DE/DX = 0.0 ! ! A23 A(6,8,16) 125.1244 -DE/DX = 0.0 ! ! A24 A(9,8,16) 126.3988 -DE/DX = 0.0 ! ! A25 A(8,9,10) 110.0787 -DE/DX = 0.0 ! ! A26 A(8,9,17) 124.9578 -DE/DX = 0.0 ! ! A27 A(10,9,17) 124.9636 -DE/DX = 0.0 ! ! A28 A(7,10,9) 108.4762 -DE/DX = 0.0 ! ! A29 A(7,10,18) 125.1258 -DE/DX = 0.0 ! ! A30 A(9,10,18) 126.398 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,3,13) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,3,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,4,14) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,4,6) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,4,14) 0.0 -DE/DX = 0.0 ! ! D13 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D14 D(1,3,5,15) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,5,7) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,5,15) 0.0 -DE/DX = 0.0 ! ! D17 D(2,4,6,7) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,6,8) 180.0 -DE/DX = 0.0 ! ! D19 D(14,4,6,7) 180.0 -DE/DX = 0.0 ! ! D20 D(14,4,6,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,5,7,10) 180.0 -DE/DX = 0.0 ! ! D23 D(15,5,7,6) 180.0 -DE/DX = 0.0 ! ! D24 D(15,5,7,10) 0.0 -DE/DX = 0.0 ! ! D25 D(4,6,7,5) 0.0 -DE/DX = 0.0 ! ! D26 D(4,6,7,10) 180.0 -DE/DX = 0.0 ! ! D27 D(8,6,7,5) 180.0 -DE/DX = 0.0 ! ! D28 D(8,6,7,10) 0.0 -DE/DX = 0.0 ! ! D29 D(4,6,8,9) 180.0 -DE/DX = 0.0 ! ! D30 D(4,6,8,16) 0.0 -DE/DX = 0.0 ! ! D31 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(7,6,8,16) 180.0 -DE/DX = 0.0 ! ! D33 D(5,7,10,9) 180.0 -DE/DX = 0.0 ! ! D34 D(5,7,10,18) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,10,9) 0.0 -DE/DX = 0.0 ! ! D36 D(6,7,10,18) 180.0 -DE/DX = 0.0 ! ! D37 D(6,8,9,10) 0.0 -DE/DX = 0.0 ! ! D38 D(6,8,9,17) 180.0 -DE/DX = 0.0 ! ! D39 D(16,8,9,10) 180.0 -DE/DX = 0.0 ! ! D40 D(16,8,9,17) 0.0 -DE/DX = 0.0 ! ! D41 D(8,9,10,7) 0.0 -DE/DX = 0.0 ! ! D42 D(8,9,10,18) 180.0 -DE/DX = 0.0 ! ! D43 D(17,9,10,7) 180.0 -DE/DX = 0.0 ! ! D44 D(17,9,10,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.394810 3 6 0 1.073108 0.000000 -0.891102 4 6 0 1.084989 0.000000 2.271696 5 6 0 2.440728 0.000000 -0.616130 6 6 0 2.440920 0.000000 1.975596 7 6 0 3.078803 0.000000 0.616330 8 6 0 3.488201 0.000000 2.906292 9 6 0 4.702930 0.000000 2.207894 10 6 0 4.464017 0.000000 0.827271 11 1 0 -0.981946 0.000000 -0.461003 12 1 0 -0.978150 0.000000 1.861404 13 1 0 0.807124 0.000000 -1.941674 14 1 0 0.839011 0.000000 3.330204 15 1 0 3.098557 0.000000 -1.481137 16 1 0 3.365945 0.000000 3.978920 17 1 0 5.681577 0.000000 2.667282 18 1 0 5.211023 0.000000 0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 1.394856 2.525263 0.000000 4 C 2.517499 1.395038 3.162820 0.000000 5 C 2.517294 3.162441 1.394989 3.190230 0.000000 6 C 3.140235 2.509065 3.176298 1.387885 2.591726 7 C 3.139887 3.175698 2.509016 2.591434 1.387839 8 C 4.540273 3.801595 4.500319 2.485587 3.674868 9 C 5.195416 4.772699 4.772775 3.618504 3.618379 10 C 4.540024 4.499949 3.801456 3.674805 2.485377 11 H 1.084777 2.099585 2.099579 3.426348 3.426188 12 H 2.102761 1.083738 3.432776 2.103540 4.222192 13 H 2.102748 3.432721 1.083720 4.222523 2.103742 14 H 3.434268 2.109429 4.227792 1.086713 4.258996 15 H 3.434359 4.227543 2.109641 4.258897 1.086727 16 H 5.211659 4.243491 5.382770 2.849101 4.687271 17 H 6.276521 5.822328 5.822378 4.613579 4.613447 18 H 5.211243 5.382286 4.243114 4.687168 2.848760 6 7 8 9 10 6 C 0.000000 7 C 1.501499 0.000000 8 C 1.401068 2.326270 0.000000 9 C 2.273906 2.273954 1.401187 0.000000 10 C 2.326278 1.401183 2.296637 1.401142 0.000000 11 H 4.201551 4.201229 5.596506 6.280193 5.596263 12 H 3.420977 4.243710 4.586947 5.691637 5.539550 13 H 4.244326 3.421098 5.539941 5.691768 4.586929 14 H 2.097874 3.518775 2.682892 4.023612 4.405149 15 H 3.518734 2.097560 4.404696 4.022805 2.682019 16 H 2.206576 3.374828 1.079573 2.219023 3.337462 17 H 3.313651 3.313735 2.206360 1.081105 2.206376 18 H 3.374846 2.206696 3.337465 2.218975 1.079574 11 12 13 14 15 11 H 0.000000 12 H 2.322410 0.000000 13 H 2.322318 4.201263 0.000000 14 H 4.205845 2.336546 5.271975 0.000000 15 H 4.206088 5.271823 2.337255 5.315500 0.000000 16 H 6.214263 4.832705 6.449884 2.608875 5.466600 17 H 7.361298 6.708309 6.708410 4.887731 4.886857 18 H 6.213841 6.449400 4.832456 5.467009 2.607755 16 17 18 16 H 0.000000 17 H 2.661306 0.000000 18 H 4.342516 2.661338 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 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 6 0 2.011363 -1.479324 0.000000 2 6 0 0.785758 -2.145197 0.000000 3 6 0 2.282070 -0.110989 0.000000 4 6 0 -0.502719 -1.610448 0.000000 5 6 0 1.387562 0.959455 0.000000 6 6 0 -0.889852 -0.277649 0.000000 7 6 0 0.000000 0.931756 0.000000 8 6 0 -2.207610 0.198278 0.000000 9 6 0 -2.173839 1.599058 0.000000 10 6 0 -0.846644 2.048227 0.000000 11 1 0 2.885216 -2.122070 0.000000 12 1 0 0.842729 -3.227437 0.000000 13 1 0 3.332176 0.156830 0.000000 14 1 0 -1.315391 -2.331911 0.000000 15 1 0 1.833592 1.950431 0.000000 16 1 0 -3.091753 -0.421213 0.000000 17 1 0 -3.044698 2.239676 0.000000 18 1 0 -0.518411 3.076694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8530556 1.2596676 0.8738497 B after Tr= 4.270929 0.000000 2.005272 Rot= -0.361458 0.361458 0.607740 -0.607740 Ang= 222.38 deg. Final structure in terms of initial Z-matrix: C C,1,r2 C,1,r3,2,a3 C,2,r4,1,a4,3,d4,0 C,3,r5,1,a5,2,d5,0 C,4,r6,2,a6,1,d6,0 C,5,r7,3,a7,1,d7,0 C,6,r8,4,a8,2,d8,0 C,8,r9,6,a9,4,d9,0 C,9,r10,8,a10,6,d10,0 H,1,r11,2,a11,3,d11,0 H,2,r12,1,a12,3,d12,0 H,3,r13,1,a13,2,d13,0 H,4,r14,2,a14,1,d14,0 H,5,r15,3,a15,1,d15,0 H,8,r16,6,a16,4,d16,0 H,9,r17,8,a17,6,d17,0 H,10,r18,9,a18,8,d18,0 Variables: r2=1.39480958 r3=1.39485624 a3=129.70602777 r4=1.39503761 a4=128.94508532 d4=0. r5=1.39498931 a5=128.92571362 d5=0. r6=1.38788529 a6=128.7364191 d6=0. r7=1.38783857 a7=128.73994996 d7=0. r8=1.40106755 a8=126.05471296 d8=180. r9=1.40118743 a9=108.4768462 d9=180. r10=1.40114239 a10=110.0786868 d10=0. r11=1.08477705 a11=115.14904613 d11=180. r12=1.08373817 a12=115.50196404 d12=180. r13=1.08372028 a13=115.49841082 d13=180. r14=1.08671268 a14=115.86278404 d14=180. r15=1.08672664 a15=115.884343 d15=180. r16=1.07957313 a16=125.12440107 d16=0. r17=1.08110454 a17=124.95776068 d17=180. r18=1.07957373 a18=126.39798813 d18=180. 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C10H8\LMC\29-Apr-2014\0\\#4-31g** M P2 opt\\azuleno (optimizado con 4-31G** MP2)\\0,1\C,0.,0.,0.\C,0.,0.,1 .39480958\C,1.0731080284,0.,-0.8911021768\C,1.0849887874,0.,2.27169569 84\C,2.4407283802,0.,-0.6161299081\C,2.4409204549,0.,1.9755962369\C,3. 0788025366,0.,0.616329936\C,3.4882010156,0.,2.9062915183\C,4.702930186 5,0.,2.2078938841\C,4.4640165134,0.,0.8272707444\H,-0.9819459844,0.,-0 .4610025291\H,-0.9781501305,0.,1.8614044185\H,0.8071237732,0.,-1.94167 4412\H,0.8390109,0.,3.3302037653\H,3.0985567598,0.,-1.4811366209\H,3.3 659451175,0.,3.9789198968\H,5.6815772064,0.,2.66728156\H,5.2110230555, 0.,0.047873115\\Version=EM64L-G09RevA.01\State=1-A'\HF=-382.9089896\MP 2=-384.2371369\RMSD=9.842e-09\RMSF=2.740e-05\Dipole=-0.3477903,0.,-0.1 633464\PG=CS [SG(C10H8)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 13 minutes 11.5 seconds. File lengths (MBytes): RWF= 2102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 29 17:16:39 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-2177.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= 2213. 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 29-Apr-2014 ****************************************** %chk=010-azuleno 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 Tue Apr 29 17:16:40 2014, MaxMem= 0 cpu: 0.2 (Enter /usr/local/g09/l101.exe) ------------------------------------ azuleno (optimizado con 4-31G** MP2) ------------------------------------ Redundant internal coordinates taken from checkpoint file: 010-azuleno.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0. C,0,0.,0.,1.39480958 C,0,1.0731080284,0.,-0.8911021768 C,0,1.0849887874,0.,2.2716956984 C,0,2.4407283802,0.,-0.6161299081 C,0,2.4409204549,0.,1.9755962369 C,0,3.0788025366,0.,0.616329936 C,0,3.4882010156,0.,2.9062915183 C,0,4.7029301865,0.,2.2078938841 C,0,4.4640165134,0.,0.8272707444 H,0,-0.9819459844,0.,-0.4610025291 H,0,-0.9781501305,0.,1.8614044185 H,0,0.8071237732,0.,-1.941674412 H,0,0.8390109,0.,3.3302037653 H,0,3.0985567598,0.,-1.4811366209 H,0,3.3659451175,0.,3.9789198968 H,0,5.6815772064,0.,2.66728156 H,0,5.2110230555,0.,0.047873115 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= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 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 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Tue Apr 29 17:16:40 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.394810 3 6 0 1.073108 0.000000 -0.891102 4 6 0 1.084989 0.000000 2.271696 5 6 0 2.440728 0.000000 -0.616130 6 6 0 2.440920 0.000000 1.975596 7 6 0 3.078803 0.000000 0.616330 8 6 0 3.488201 0.000000 2.906292 9 6 0 4.702930 0.000000 2.207894 10 6 0 4.464017 0.000000 0.827271 11 1 0 -0.981946 0.000000 -0.461003 12 1 0 -0.978150 0.000000 1.861404 13 1 0 0.807124 0.000000 -1.941674 14 1 0 0.839011 0.000000 3.330204 15 1 0 3.098557 0.000000 -1.481137 16 1 0 3.365945 0.000000 3.978920 17 1 0 5.681577 0.000000 2.667282 18 1 0 5.211023 0.000000 0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 1.394856 2.525263 0.000000 4 C 2.517499 1.395038 3.162820 0.000000 5 C 2.517294 3.162441 1.394989 3.190230 0.000000 6 C 3.140235 2.509065 3.176298 1.387885 2.591726 7 C 3.139887 3.175698 2.509016 2.591434 1.387839 8 C 4.540273 3.801595 4.500319 2.485587 3.674868 9 C 5.195416 4.772699 4.772775 3.618504 3.618379 10 C 4.540024 4.499949 3.801456 3.674805 2.485377 11 H 1.084777 2.099585 2.099579 3.426348 3.426188 12 H 2.102761 1.083738 3.432776 2.103540 4.222192 13 H 2.102748 3.432721 1.083720 4.222523 2.103742 14 H 3.434268 2.109429 4.227792 1.086713 4.258996 15 H 3.434359 4.227543 2.109641 4.258897 1.086727 16 H 5.211659 4.243491 5.382770 2.849101 4.687271 17 H 6.276521 5.822328 5.822378 4.613579 4.613447 18 H 5.211243 5.382286 4.243114 4.687168 2.848760 6 7 8 9 10 6 C 0.000000 7 C 1.501499 0.000000 8 C 1.401068 2.326270 0.000000 9 C 2.273906 2.273954 1.401187 0.000000 10 C 2.326278 1.401183 2.296637 1.401142 0.000000 11 H 4.201551 4.201229 5.596506 6.280193 5.596263 12 H 3.420977 4.243710 4.586947 5.691637 5.539550 13 H 4.244326 3.421098 5.539941 5.691768 4.586929 14 H 2.097874 3.518775 2.682892 4.023612 4.405149 15 H 3.518734 2.097560 4.404696 4.022805 2.682019 16 H 2.206576 3.374828 1.079573 2.219023 3.337462 17 H 3.313651 3.313735 2.206360 1.081105 2.206376 18 H 3.374846 2.206696 3.337465 2.218975 1.079574 11 12 13 14 15 11 H 0.000000 12 H 2.322410 0.000000 13 H 2.322318 4.201263 0.000000 14 H 4.205845 2.336546 5.271975 0.000000 15 H 4.206088 5.271823 2.337255 5.315500 0.000000 16 H 6.214263 4.832705 6.449884 2.608875 5.466600 17 H 7.361298 6.708309 6.708410 4.887731 4.886857 18 H 6.213841 6.449400 4.832456 5.467009 2.607755 16 17 18 16 H 0.000000 17 H 2.661306 0.000000 18 H 4.342516 2.661338 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 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 6 0 2.011363 -1.479324 0.000000 2 6 0 0.785758 -2.145197 0.000000 3 6 0 2.282070 -0.110989 0.000000 4 6 0 -0.502719 -1.610448 0.000000 5 6 0 1.387562 0.959455 0.000000 6 6 0 -0.889852 -0.277649 0.000000 7 6 0 0.000000 0.931756 0.000000 8 6 0 -2.207610 0.198278 0.000000 9 6 0 -2.173839 1.599058 0.000000 10 6 0 -0.846644 2.048227 0.000000 11 1 0 2.885216 -2.122070 0.000000 12 1 0 0.842729 -3.227437 0.000000 13 1 0 3.332176 0.156830 0.000000 14 1 0 -1.315391 -2.331911 0.000000 15 1 0 1.833592 1.950431 0.000000 16 1 0 -3.091753 -0.421213 0.000000 17 1 0 -3.044698 2.239676 0.000000 18 1 0 -0.518411 3.076694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8530556 1.2596676 0.8738497 Leave Link 202 at Tue Apr 29 17:16:40 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 142 symmetry adapted basis functions of A' symmetry. There are 48 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. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4702306068 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Apr 29 17:16:40 2014, MaxMem= 67108864 cpu: 0.2 (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= 190 RedAO= T NBF= 142 48 NBsUse= 190 1.00D-06 NBFU= 142 48 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1122 NPtTot= 142592 NUsed= 150693 NTot= 150725 NSgBfM= 190 190 190 190 190 NAtAll= 18 18. Leave Link 302 at Tue Apr 29 17:16:41 2014, MaxMem= 67108864 cpu: 0.9 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Tue Apr 29 17:16:41 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 29 17:16:41 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 010-azuleno.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") (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') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (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 Tue Apr 29 17:16:42 2014, MaxMem= 67108864 cpu: 0.7 (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. 150518 words used for storage of precomputed grid. IEnd= 279598 IEndB= 279598 NGot= 67108864 MDV= 66882197 LenX= 66882197 LenY= 66845656 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -385.352559894313 DIIS: error= 2.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.352559894313 IErMin= 1 ErrMin= 2.20D-02 ErrMax= 2.20D-02 EMaxC= 1.00D-01 BMatC= 5.72D-02 BMatP= 5.72D-02 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-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=3.34D-03 MaxDP=5.72D-02 OVMax= 4.93D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-03 CP: 1.01D+00 E= -385.369135138625 Delta-E= -0.016575244312 Rises=F Damp=T DIIS: error= 1.16D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.369135138625 IErMin= 2 ErrMin= 1.16D-02 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 5.72D-02 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: -0.898D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.793D+00 0.179D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.99D-03 MaxDP=2.96D-02 DE=-1.66D-02 OVMax= 4.01D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.84D-04 CP: 1.01D+00 2.12D+00 E= -385.382867540718 Delta-E= -0.013732402092 Rises=F Damp=F DIIS: error= 6.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.382867540718 IErMin= 3 ErrMin= 6.13D-03 ErrMax= 6.13D-03 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.13D-02 Coeff-Com: -0.522D+00 0.104D+01 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.490D+00 0.974D+00 0.516D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.91D-04 MaxDP=8.68D-03 DE=-1.37D-02 OVMax= 4.39D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-04 CP: 1.01D+00 2.14D+00 3.75D-01 E= -385.385556983777 Delta-E= -0.002689443059 Rises=F Damp=F DIIS: error= 4.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.385556983777 IErMin= 4 ErrMin= 4.31D-03 ErrMax= 4.31D-03 EMaxC= 1.00D-01 BMatC= 8.20D-04 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.31D-02 Coeff-Com: -0.287D+00 0.563D+00 0.363D+00 0.361D+00 Coeff-En: 0.000D+00 0.000D+00 0.243D+00 0.757D+00 Coeff: -0.275D+00 0.539D+00 0.358D+00 0.378D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=4.71D-03 DE=-2.69D-03 OVMax= 1.94D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.39D-05 CP: 1.01D+00 2.13D+00 5.10D-01 3.29D-01 E= -385.386605948827 Delta-E= -0.001048965050 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.386605948827 IErMin= 5 ErrMin= 5.46D-04 ErrMax= 5.46D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 8.20D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 Coeff-Com: -0.931D-01 0.181D+00 0.133D+00 0.189D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.926D-01 0.180D+00 0.132D+00 0.188D+00 0.592D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=6.32D-04 DE=-1.05D-03 OVMax= 2.83D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.01D+00 2.14D+00 5.11D-01 4.05D-01 6.33D-01 E= -385.386622698061 Delta-E= -0.000016749233 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.386622698061 IErMin= 6 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 1.58D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.168D-01 0.322D-01 0.313D-01 0.634D-01 0.360D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.123D+00 0.877D+00 Coeff: -0.168D-01 0.321D-01 0.313D-01 0.633D-01 0.360D+00 0.530D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=3.30D-04 DE=-1.67D-05 OVMax= 6.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 1.01D+00 2.14D+00 5.11D-01 4.00D-01 7.16D-01 CP: 5.54D-01 E= -385.386625662824 Delta-E= -0.000002964764 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.386625662824 IErMin= 7 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.455D-02 0.426D-03 0.674D-02 0.892D-01 0.223D+00 Coeff-Com: 0.683D+00 Coeff: 0.219D-02-0.455D-02 0.426D-03 0.674D-02 0.892D-01 0.223D+00 Coeff: 0.683D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=8.32D-05 DE=-2.96D-06 OVMax= 1.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.87D-07 CP: 1.01D+00 2.14D+00 5.12D-01 4.01D-01 7.17D-01 CP: 6.41D-01 7.18D-01 E= -385.386625770037 Delta-E= -0.000000107213 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.386625770037 IErMin= 8 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.501D-02-0.193D-02-0.755D-03 0.255D-01 0.880D-01 Coeff-Com: 0.390D+00 0.502D+00 Coeff: 0.251D-02-0.501D-02-0.193D-02-0.755D-03 0.255D-01 0.880D-01 Coeff: 0.390D+00 0.502D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=2.24D-05 DE=-1.07D-07 OVMax= 4.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.01D+00 2.14D+00 5.12D-01 4.01D-01 7.21D-01 CP: 6.35D-01 7.82D-01 6.33D-01 E= -385.386625789587 Delta-E= -0.000000019550 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -385.386625789587 IErMin= 9 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-03-0.133D-02-0.642D-03-0.864D-03 0.107D-02 0.910D-02 Coeff-Com: 0.721D-01 0.134D+00 0.786D+00 Coeff: 0.675D-03-0.133D-02-0.642D-03-0.864D-03 0.107D-02 0.910D-02 Coeff: 0.721D-01 0.134D+00 0.786D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=3.80D-06 DE=-1.95D-08 OVMax= 5.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.41D-08 CP: 1.01D+00 2.14D+00 5.12D-01 4.01D-01 7.21D-01 CP: 6.38D-01 7.90D-01 6.69D-01 9.32D-01 E= -385.386625789849 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -385.386625789849 IErMin= 9 ErrMin= 1.17D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-05-0.269D-05-0.133D-04-0.258D-03-0.184D-02-0.523D-02 Coeff-Com: -0.614D-02 0.863D-02 0.396D+00 0.609D+00 Coeff: 0.464D-05-0.269D-05-0.133D-04-0.258D-03-0.184D-02-0.523D-02 Coeff: -0.614D-02 0.863D-02 0.396D+00 0.609D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=2.66D-06 DE=-2.62D-10 OVMax= 7.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.01D+00 2.14D+00 5.12D-01 4.01D-01 7.21D-01 CP: 6.38D-01 7.93D-01 6.73D-01 1.04D+00 7.14D-01 E= -385.386625790004 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -385.386625790004 IErMin=11 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-04 0.141D-03 0.587D-04-0.177D-04-0.975D-03-0.357D-02 Coeff-Com: -0.113D-01-0.131D-01 0.265D-01 0.252D+00 0.750D+00 Coeff: -0.698D-04 0.141D-03 0.587D-04-0.177D-04-0.975D-03-0.357D-02 Coeff: -0.113D-01-0.131D-01 0.265D-01 0.252D+00 0.750D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=4.79D-07 DE=-1.55D-10 OVMax= 1.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.02D-09 CP: 1.01D+00 2.14D+00 5.12D-01 4.01D-01 7.22D-01 CP: 6.38D-01 7.94D-01 6.78D-01 1.06D+00 8.14D-01 CP: 9.15D-01 E= -385.386625790013 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -385.386625790013 IErMin=12 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-05 0.150D-04 0.589D-05 0.244D-04 0.113D-04-0.123D-03 Coeff-Com: -0.601D-03-0.113D-02-0.283D-01 0.465D-02 0.609D-01 0.965D+00 Coeff: -0.765D-05 0.150D-04 0.589D-05 0.244D-04 0.113D-04-0.123D-03 Coeff: -0.601D-03-0.113D-02-0.283D-01 0.465D-02 0.609D-01 0.965D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=9.46D-08 DE=-8.87D-12 OVMax= 5.80D-07 SCF Done: E(RPBE1PBE) = -385.386625790 A.U. after 12 cycles Convg = 0.5334D-08 -V/T = 2.0089 KE= 3.820054731609D+02 PE=-1.801699554936D+03 EE= 5.798372253788D+02 Leave Link 502 at Tue Apr 29 17:18:33 2014, MaxMem= 67108864 cpu: 217.5 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 7.39D-05 Largest core mixing into a valence orbital is 1.60D-05 Range of M.O.s used for correlation: 11 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.12435758D+02 Leave Link 801 at Tue Apr 29 17:18:33 2014, MaxMem= 67108864 cpu: 0.4 (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 463800000 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') (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') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (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: 7488 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 3 was old state 4 New state 4 was old state 6 New state 5 was old state 3 No map to state 6 New state 8 was old state 5 No map to state 10 Excitation Energies [eV] at current iteration: Root 1 : 2.602040368552021 Root 2 : 4.216149841510251 Root 3 : 5.086448191427615 Root 4 : 6.010974253327145 Root 5 : 6.189317328842943 Root 6 : 6.660387612895550 Root 7 : 6.772169488435880 Root 8 : 6.772669089097326 Root 9 : 6.864707987016824 Root 10 : 6.896115643794654 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 0.040918874874299 Root 2 not converged, maximum delta is 0.035012095395012 Root 3 not converged, maximum delta is 0.059068094185955 New state 4 was old state 5 Root 4 not converged, maximum delta is 0.057796292670204 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.018033384975155 New state 6 was old state 8 Root 6 not converged, maximum delta is 0.145353509406469 Root 7 not converged, maximum delta is 0.076193288675064 New state 8 was old state 6 Root 8 not converged, maximum delta is 0.023379944734692 Root 9 not converged, maximum delta is 0.027618603903118 Root 10 not converged, maximum delta is 0.027421902346180 Excitation Energies [eV] at current iteration: Root 1 : 2.486673257558929 Change is -0.115367110993093 Root 2 : 3.778291376263521 Change is -0.437858465246729 Root 3 : 4.810246297200131 Change is -0.276201894227484 Root 4 : 5.277438486348965 Change is -0.911878842493978 Root 5 : 5.960448264420882 Change is -0.050525988906263 Root 6 : 6.211292468465529 Change is -0.561376620631797 Root 7 : 6.481789886275668 Change is -0.290379602160212 Root 8 : 6.612338596946347 Change is -0.048049015949203 Root 9 : 6.822240301147658 Change is -0.042467685869166 Root 10 : 6.870757146085055 Change is -0.025358497709599 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 0.004434005047121 Root 2 not converged, maximum delta is 0.002950674963312 Root 3 not converged, maximum delta is 0.005079436842483 Root 4 not converged, maximum delta is 0.011837699415532 Root 5 not converged, maximum delta is 0.003207538052068 Root 6 not converged, maximum delta is 0.020925622517055 Root 7 not converged, maximum delta is 0.006756169428004 Root 8 not converged, maximum delta is 0.001726443321107 Root 9 not converged, maximum delta is 0.002253528466384 Root 10 not converged, maximum delta is 0.001960293604882 Excitation Energies [eV] at current iteration: Root 1 : 2.483375190586203 Change is -0.003298066972726 Root 2 : 3.773797384700414 Change is -0.004493991563107 Root 3 : 4.804244166737381 Change is -0.006002130462751 Root 4 : 5.234850303417463 Change is -0.042588182931502 Root 5 : 5.957867858607652 Change is -0.002580405813230 Root 6 : 6.180983632548660 Change is -0.030308835916868 Root 7 : 6.476206076755497 Change is -0.005583809520172 Root 8 : 6.611371752132923 Change is -0.000966844813423 Root 9 : 6.821430483954372 Change is -0.000809817193286 Root 10 : 6.869976125721286 Change is -0.000781020363769 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 has converged. Root 4 not converged, maximum delta is 0.001251256698500 Root 5 has converged. Root 6 not converged, maximum delta is 0.002673511507528 Root 7 not converged, maximum delta is 0.001881588389388 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.483271497589597 Change is -0.000103692996606 Root 2 : 3.773472973127610 Change is -0.000324411572804 Root 3 : 4.804095332601250 Change is -0.000148834136131 Root 4 : 5.233458171809137 Change is -0.001392131608326 Root 5 : 5.957729742622210 Change is -0.000138115985442 Root 6 : 6.179740819288223 Change is -0.001242813260438 Root 7 : 6.475922923387869 Change is -0.000283153367627 Root 8 : 6.611336095464933 Change is -0.000035656667991 Root 9 : 6.821397386039338 Change is -0.000033097915034 Root 10 : 6.869925909540945 Change is -0.000050216180341 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 : 2.483271138370851 Change is -0.000000359218746 Root 2 : 3.773471999417198 Change is -0.000000973710412 Root 3 : 4.804094046234451 Change is -0.000001286366799 Root 4 : 5.233422094444216 Change is -0.000036077364922 Root 5 : 5.957729742622231 Change is 0.000000000000020 Root 6 : 6.179696259870516 Change is -0.000044559417707 Root 7 : 6.475910288895975 Change is -0.000012634491895 Root 8 : 6.611336095464941 Change is 0.000000000000008 Root 9 : 6.821397386039350 Change is 0.000000000000012 Root 10 : 6.869925909540923 Change is -0.000000000000023 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 0.2210 0.3002 0.0000 0.1389 0.0085 2 0.1242 -0.0910 0.0000 0.0237 0.0022 3 0.4200 0.5720 0.0000 0.5036 0.0593 4 -2.3253 1.7103 0.0000 8.3322 1.0683 5 0.0000 0.0000 -0.0228 0.0005 0.0001 6 -0.7608 -1.0334 0.0000 1.6467 0.2493 7 0.2140 -0.1572 0.0000 0.0705 0.0112 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 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0263 -0.0358 0.0000 0.0020 0.0144 2 -0.0139 0.0102 0.0000 0.0003 0.0014 3 -0.0744 -0.1014 0.0000 0.0158 0.0597 4 0.4298 -0.3161 0.0000 0.2847 0.9867 5 0.0000 0.0000 -0.0094 0.0001 0.0003 6 0.1677 0.2278 0.0000 0.0800 0.2348 7 -0.0476 0.0350 0.0000 0.0035 0.0098 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 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 -0.5784 2 0.0000 0.0000 -0.0002 3 0.0000 0.0000 -0.1266 4 0.0000 0.0000 0.0002 5 -0.0242 -0.0329 0.0000 6 0.0000 0.0000 0.6438 7 0.0000 0.0000 0.0000 8 -0.1240 0.0911 0.0000 9 -0.0854 0.0629 0.0000 10 0.1109 -0.0816 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 -0.536422D+02 2 0.000000D+00 0.000000D+00 -0.728733D+02 3 -0.130907D-03 0.963462D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.384245D+02 0.000000D+00 2 -0.147153D-03 0.000000D+00 -0.690316D-04 3 0.000000D+00 -0.819241D+02 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 0.378032D+01 2 0.000000D+00 0.000000D+00 0.514557D+01 3 0.644727D-01 0.879692D-01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 -0.271666D+01 0.000000D+00 2 -0.465188D-01 0.000000D+00 0.986474D-01 3 0.000000D+00 0.577819D+01 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 -0.206777D+02 2 0.000000D+00 0.000000D+00 -0.281313D+02 3 0.958946D-03 -0.704057D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 0.148473D+02 0.000000D+00 2 0.107644D-02 0.000000D+00 0.506504D-03 3 0.000000D+00 -0.315990D+02 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 -0.976705D+02 2 0.000000D+00 0.000000D+00 -0.132491D+03 3 0.451615D+00 0.613998D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.697916D+02 0.000000D+00 2 -0.323915D+00 0.000000D+00 0.689948D+00 3 0.000000D+00 -0.149073D+03 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 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.324559D+00 -0.440474D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.232098D+00 0.000000D+00 -0.495466D+00 3 0.000000D+00 0.000000D+00 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 -0.481886D+02 2 0.000000D+00 0.000000D+00 -0.654123D+02 3 0.367277D-02 -0.270406D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.344722D+02 0.000000D+00 2 0.412938D-02 0.000000D+00 0.193632D-02 3 0.000000D+00 -0.735702D+02 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 -0.114002D+02 2 0.000000D+00 0.000000D+00 -0.154635D+02 3 0.264666D+00 0.360163D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 0.814519D+01 0.000000D+00 2 -0.190122D+00 0.000000D+00 0.404499D+00 3 0.000000D+00 -0.173994D+02 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 0.136437D-02 -0.100318D-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 0.153282D-02 0.000000D+00 0.719952D-03 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 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.102556D-02 0.756833D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.115462D-02 0.000000D+00 -0.539842D-03 3 0.000000D+00 0.000000D+00 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 0.931166D-03 -0.684893D-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 0.104634D-02 0.000000D+00 0.491242D-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 -0.0058 -0.0107 0.0000 0.0166 0.0110 2 -0.0017 -0.0009 0.0000 0.0027 0.0018 3 -0.0313 -0.0580 0.0000 0.0892 0.0595 4 -0.9994 -0.5407 0.0000 1.5401 1.0267 5 0.0000 0.0000 0.0002 -0.0002 -0.0001 6 -0.1276 -0.2354 0.0000 0.3629 0.2419 7 -0.0102 -0.0055 0.0000 0.0157 0.0105 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 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A' 2.4833 eV 499.28 nm f=0.0085 =0.000 33 -> 36 -0.10778 34 -> 35 0.69885 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -385.295367251 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 3.7735 eV 328.57 nm f=0.0022 =0.000 33 -> 35 0.48011 34 -> 36 0.51725 Excited State 3: Singlet-A' 4.8041 eV 258.08 nm f=0.0593 =0.000 32 -> 35 0.27005 33 -> 36 0.64311 Excited State 4: Singlet-A' 5.2334 eV 236.91 nm f=1.0683 =0.000 33 -> 35 0.52123 34 -> 36 -0.48434 33 <- 35 -0.10964 34 <- 36 0.11109 Excited State 5: Singlet-A" 5.9577 eV 208.11 nm f=0.0001 =0.000 31 -> 35 0.70490 Excited State 6: Singlet-A' 6.1797 eV 200.63 nm f=0.2493 =0.000 30 -> 36 0.12372 32 -> 35 0.63379 33 -> 36 -0.24862 Excited State 7: Singlet-A' 6.4759 eV 191.45 nm f=0.0112 =0.000 30 -> 35 0.55704 32 -> 36 -0.42217 Excited State 8: Singlet-A" 6.6113 eV 187.53 nm f=0.0000 =0.000 29 -> 35 0.70330 Excited State 9: Singlet-A" 6.8214 eV 181.76 nm f=0.0000 =0.000 31 -> 36 0.69762 Excited State 10: Singlet-A" 6.8699 eV 180.47 nm f=0.0000 =0.000 34 -> 37 0.69737 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 190. Leave Link 914 at Tue Apr 29 17:29:58 2014, MaxMem= 67108864 cpu: 1352.4 (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') (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') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.25664 -10.25663 -10.25504 -10.24531 -10.24529 Alpha occ. eigenvalues -- -10.24418 -10.24390 -10.23315 -10.21931 -10.21930 Alpha occ. eigenvalues -- -0.89747 -0.84537 -0.80895 -0.75680 -0.72298 Alpha occ. eigenvalues -- -0.66380 -0.63472 -0.56449 -0.55993 -0.52630 Alpha occ. eigenvalues -- -0.50679 -0.46514 -0.46192 -0.41661 -0.40203 Alpha occ. eigenvalues -- -0.39904 -0.38339 -0.37994 -0.36433 -0.34050 Alpha occ. eigenvalues -- -0.33874 -0.31037 -0.23880 -0.20033 Alpha virt. eigenvalues -- -0.06467 -0.03194 0.09226 0.09429 0.12695 Alpha virt. eigenvalues -- 0.13765 0.14199 0.16324 0.16780 0.18178 Alpha virt. eigenvalues -- 0.19149 0.21252 0.21484 0.23103 0.27897 Alpha virt. eigenvalues -- 0.29602 0.30973 0.34692 0.37165 0.39399 Alpha virt. eigenvalues -- 0.43231 0.45520 0.46832 0.52400 0.53221 Alpha virt. eigenvalues -- 0.55941 0.57726 0.57899 0.58923 0.60047 Alpha virt. eigenvalues -- 0.61493 0.62871 0.63236 0.63634 0.64207 Alpha virt. eigenvalues -- 0.64776 0.64789 0.65695 0.68021 0.69797 Alpha virt. eigenvalues -- 0.71558 0.72100 0.76714 0.82111 0.82922 Alpha virt. eigenvalues -- 0.84370 0.85231 0.85692 0.86316 0.87133 Alpha virt. eigenvalues -- 0.87185 0.88947 0.92469 0.93814 0.98300 Alpha virt. eigenvalues -- 1.02119 1.02969 1.04277 1.05247 1.07813 Alpha virt. eigenvalues -- 1.08575 1.17647 1.18344 1.20700 1.26457 Alpha virt. eigenvalues -- 1.28905 1.30739 1.32119 1.34897 1.36264 Alpha virt. eigenvalues -- 1.36312 1.40404 1.40408 1.41004 1.43448 Alpha virt. eigenvalues -- 1.43874 1.46581 1.48439 1.61552 1.66433 Alpha virt. eigenvalues -- 1.67663 1.74540 1.77868 1.82334 1.82806 Alpha virt. eigenvalues -- 1.86770 1.86924 1.88417 1.90751 1.91985 Alpha virt. eigenvalues -- 1.96191 1.97125 1.97287 1.98802 2.01101 Alpha virt. eigenvalues -- 2.05488 2.05532 2.07172 2.13551 2.14188 Alpha virt. eigenvalues -- 2.16980 2.22244 2.27005 2.32281 2.34109 Alpha virt. eigenvalues -- 2.36016 2.38754 2.39102 2.41362 2.43818 Alpha virt. eigenvalues -- 2.44676 2.46236 2.46537 2.48114 2.49817 Alpha virt. eigenvalues -- 2.50367 2.50844 2.53143 2.56110 2.56385 Alpha virt. eigenvalues -- 2.60786 2.63253 2.66056 2.67528 2.69479 Alpha virt. eigenvalues -- 2.72565 2.72835 2.76811 2.76938 2.85377 Alpha virt. eigenvalues -- 2.88235 2.98474 3.04052 3.12072 3.14586 Alpha virt. eigenvalues -- 3.21039 3.25585 3.27312 3.28246 3.32219 Alpha virt. eigenvalues -- 3.38498 3.40065 3.55854 3.66821 3.78676 Alpha virt. eigenvalues -- 3.79156 4.10172 4.17144 4.20045 4.21177 Alpha virt. eigenvalues -- 4.25161 4.34788 4.42665 4.70891 4.80045 Alpha virt. eigenvalues -- 4.83762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843986 0.527925 0.527904 -0.039844 -0.039833 -0.012799 2 C 0.527925 4.900796 -0.044906 0.488139 -0.007354 -0.017329 3 C 0.527904 -0.044906 4.900816 -0.007338 0.488106 -0.006288 4 C -0.039844 0.488139 -0.007338 5.001055 -0.022140 0.479082 5 C -0.039833 -0.007354 0.488106 -0.022140 5.001013 -0.046943 6 C -0.012799 -0.017329 -0.006288 0.479082 -0.046943 4.801544 7 C -0.012807 -0.006295 -0.017351 -0.046951 0.479132 0.417910 8 C 0.000057 0.005908 -0.000410 -0.084574 0.015054 0.500766 9 C 0.000016 -0.000267 -0.000267 0.006476 0.006475 -0.048389 10 C 0.000056 -0.000409 0.005910 0.015057 -0.084540 -0.055766 11 H 0.377022 -0.040199 -0.040210 0.005446 0.005447 -0.000050 12 H -0.040785 0.377167 0.005476 -0.037068 -0.000072 0.004784 13 H -0.040786 0.005476 0.377169 -0.000072 -0.037060 0.000016 14 H 0.005494 -0.044203 -0.000079 0.374607 -0.000239 -0.039975 15 H 0.005491 -0.000079 -0.044200 -0.000239 0.374621 0.005040 16 H 0.000004 0.000071 -0.000002 -0.004754 -0.000169 -0.040881 17 H 0.000000 0.000003 0.000003 -0.000148 -0.000148 0.004876 18 H 0.000004 -0.000002 0.000071 -0.000169 -0.004757 0.004657 7 8 9 10 11 12 1 C -0.012807 0.000057 0.000016 0.000056 0.377022 -0.040785 2 C -0.006295 0.005908 -0.000267 -0.000409 -0.040199 0.377167 3 C -0.017351 -0.000410 -0.000267 0.005910 -0.040210 0.005476 4 C -0.046951 -0.084574 0.006476 0.015057 0.005446 -0.037068 5 C 0.479132 0.015054 0.006475 -0.084540 0.005447 -0.000072 6 C 0.417910 0.500766 -0.048389 -0.055766 -0.000050 0.004784 7 C 4.801660 -0.055762 -0.048410 0.500700 -0.000050 0.000016 8 C -0.055762 5.037067 0.522841 -0.111841 0.000002 -0.000181 9 C -0.048410 0.522841 4.882864 0.522935 0.000000 0.000003 10 C 0.500700 -0.111841 0.522935 5.037021 0.000002 0.000001 11 H -0.000050 0.000002 0.000000 0.000002 0.576917 -0.008546 12 H 0.000016 -0.000181 0.000003 0.000001 -0.008546 0.578644 13 H 0.004782 0.000001 0.000003 -0.000181 -0.008543 -0.000181 14 H 0.005040 -0.009104 0.000096 -0.000115 -0.000184 -0.007642 15 H -0.039987 -0.000115 0.000097 -0.009118 -0.000184 0.000003 16 H 0.004657 0.380570 -0.039867 0.005076 0.000000 -0.000001 17 H 0.004877 -0.037676 0.374593 -0.037671 0.000000 0.000000 18 H -0.040878 0.005076 -0.039864 0.380561 0.000000 0.000000 13 14 15 16 17 18 1 C -0.040786 0.005494 0.005491 0.000004 0.000000 0.000004 2 C 0.005476 -0.044203 -0.000079 0.000071 0.000003 -0.000002 3 C 0.377169 -0.000079 -0.044200 -0.000002 0.000003 0.000071 4 C -0.000072 0.374607 -0.000239 -0.004754 -0.000148 -0.000169 5 C -0.037060 -0.000239 0.374621 -0.000169 -0.000148 -0.004757 6 C 0.000016 -0.039975 0.005040 -0.040881 0.004876 0.004657 7 C 0.004782 0.005040 -0.039987 0.004657 0.004877 -0.040878 8 C 0.000001 -0.009104 -0.000115 0.380570 -0.037676 0.005076 9 C 0.000003 0.000096 0.000097 -0.039867 0.374593 -0.039864 10 C -0.000181 -0.000115 -0.009118 0.005076 -0.037671 0.380561 11 H -0.008543 -0.000184 -0.000184 0.000000 0.000000 0.000000 12 H -0.000181 -0.007642 0.000003 -0.000001 0.000000 0.000000 13 H 0.578603 0.000003 -0.007630 0.000000 0.000000 -0.000001 14 H 0.000003 0.578399 0.000005 0.004059 -0.000006 0.000003 15 H -0.007630 0.000005 0.578396 0.000003 -0.000006 0.004065 16 H 0.000000 0.004059 0.000003 0.575256 -0.002249 -0.000100 17 H 0.000000 -0.000006 -0.000006 -0.002249 0.571716 -0.002250 18 H -0.000001 0.000003 0.004065 -0.000100 -0.002250 0.575256 Mulliken atomic charges: 1 1 C -0.101104 2 C -0.144441 3 C -0.144403 4 C -0.126563 5 C -0.126594 6 C 0.049745 7 C 0.049717 8 C -0.167679 9 C -0.139334 10 C -0.167678 11 H 0.133129 12 H 0.128382 13 H 0.128400 14 H 0.133842 15 H 0.133838 16 H 0.118329 17 H 0.124086 18 H 0.118328 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032025 2 C -0.016060 3 C -0.016003 4 C 0.007279 5 C 0.007244 6 C 0.049745 7 C 0.049717 8 C -0.049350 9 C -0.015248 10 C -0.049349 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1301.0325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8678 Y= -0.6383 Z= 0.0000 Tot= 1.0772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1949 YY= -49.9398 ZZ= -62.6528 XY= 0.4088 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0676 YY= 4.3227 ZZ= -8.3903 XY= 0.4088 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3680 YYY= -3.9019 ZZZ= 0.0000 XYY= 1.8145 XXY= -1.3821 XXZ= 0.0000 XZZ= 0.7198 YZZ= -0.5294 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.1035 YYYY= -699.6522 ZZZZ= -65.3840 XXXY= 126.3084 XXXZ= 0.0000 YYYX= 132.3553 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -254.3188 XXZZ= -187.9758 YYZZ= -154.3696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 53.8384 N-N= 4.544702306068D+02 E-N=-1.801699554985D+03 KE= 3.820054731609D+02 Symmetry A' KE= 3.714684287706D+02 Symmetry A" KE= 1.053704439030D+01 Leave Link 601 at Tue Apr 29 17:29:58 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C10H8\LMC\29-Apr-2014\0\\#P BE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read\\azuleno (optim izado con 4-31G** MP2)\\0,1\C,0,0.,0.,0.\C,0,0.,0.,1.39480958\C,0,1.07 31080284,0.,-0.8911021768\C,0,1.0849887874,0.,2.2716956984\C,0,2.44072 83802,0.,-0.6161299081\C,0,2.4409204549,0.,1.9755962369\C,0,3.07880253 66,0.,0.616329936\C,0,3.4882010156,0.,2.9062915183\C,0,4.7029301865,0. ,2.2078938841\C,0,4.4640165134,0.,0.8272707444\H,0,-0.9819459844,0.,-0 .4610025291\H,0,-0.9781501305,0.,1.8614044185\H,0,0.8071237732,0.,-1.9 41674412\H,0,0.8390109,0.,3.3302037653\H,0,3.0985567598,0.,-1.48113662 09\H,0,3.3659451175,0.,3.9789198968\H,0,5.6815772064,0.,2.66728156\H,0 ,5.2110230555,0.,0.047873115\\Version=EM64L-G09RevA.01\State=1-A'\HF=- 385.3866258\RMSD=5.334e-09\PG=CS [SG(C10H8)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 26 minutes 14.0 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 29 17:29:59 2014.