Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385378/Gau-569603.inp" -scrdir="/scratch/webmo-1704971/385378/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 569604. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Jun-2026 ****************************************** ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=413000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C8H6O3 piperonal 413 K ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 C 7 B9 6 A8 5 D7 0 O 10 B10 7 A9 6 D8 0 H 10 B11 7 A10 6 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 O 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4454 B2 1.37291 B3 1.39442 B4 1.37698 B5 1.39875 B6 1.39495 B7 1.36767 B8 1.0818 B9 1.47229 B10 1.2118 B11 1.11 B12 1.08416 B13 1.08159 B14 1.36362 B15 1.11667 B16 1.12144 A1 105.96037 A2 109.48226 A3 122.24368 A4 116.41439 A5 121.6041 A6 122.0656 A7 123.01906 A8 119.05998 A9 125.05028 A10 114.49857 A11 119.38051 A12 121.42323 A13 109.87292 A14 109.74608 A15 110.24854 D1 -9.63537 D2 -177.72861 D3 -0.70046 D4 0.45834 D5 0.51733 D6 -179.52902 D7 179.49055 D8 -179.91805 D9 0.13507 D10 -179.59689 D11 179.52398 D12 178.37392 D13 133.24686 D14 -103.54657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4454 estimate D2E/DX2 ! ! R2 R(1,15) 1.45 estimate D2E/DX2 ! ! R3 R(1,16) 1.1167 estimate D2E/DX2 ! ! R4 R(1,17) 1.1214 estimate D2E/DX2 ! ! R5 R(2,3) 1.3729 estimate D2E/DX2 ! ! R6 R(3,4) 1.3944 estimate D2E/DX2 ! ! R7 R(3,8) 1.3677 estimate D2E/DX2 ! ! R8 R(4,5) 1.377 estimate D2E/DX2 ! ! R9 R(4,15) 1.3636 estimate D2E/DX2 ! ! R10 R(5,6) 1.3987 estimate D2E/DX2 ! ! R11 R(5,14) 1.0816 estimate D2E/DX2 ! ! R12 R(6,7) 1.395 estimate D2E/DX2 ! ! R13 R(6,13) 1.0842 estimate D2E/DX2 ! ! R14 R(7,8) 1.4118 estimate D2E/DX2 ! ! R15 R(7,10) 1.4723 estimate D2E/DX2 ! ! R16 R(8,9) 1.0818 estimate D2E/DX2 ! ! R17 R(10,11) 1.2118 estimate D2E/DX2 ! ! R18 R(10,12) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,15) 106.2326 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.7461 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.2485 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4074 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.5527 estimate D2E/DX2 ! ! A6 A(16,1,17) 111.5106 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.9604 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.4823 estimate D2E/DX2 ! ! A9 A(2,3,8) 128.4248 estimate D2E/DX2 ! ! A10 A(4,3,8) 122.0656 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.2437 estimate D2E/DX2 ! ! A12 A(3,4,15) 109.8729 estimate D2E/DX2 ! ! A13 A(5,4,15) 127.843 estimate D2E/DX2 ! ! A14 A(4,5,6) 116.4144 estimate D2E/DX2 ! ! A15 A(4,5,14) 121.4232 estimate D2E/DX2 ! ! A16 A(6,5,14) 122.162 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.6041 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.3805 estimate D2E/DX2 ! ! A19 A(7,6,13) 119.0154 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.0023 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.06 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.9359 estimate D2E/DX2 ! ! A23 A(3,8,7) 116.6666 estimate D2E/DX2 ! ! A24 A(3,8,9) 123.0191 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.3123 estimate D2E/DX2 ! ! A26 A(7,10,11) 125.0503 estimate D2E/DX2 ! ! A27 A(7,10,12) 114.4986 estimate D2E/DX2 ! ! A28 A(11,10,12) 120.4511 estimate D2E/DX2 ! ! A29 A(1,15,4) 106.036 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 15.069 estimate D2E/DX2 ! ! D2 D(16,1,2,3) 133.2469 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -103.5466 estimate D2E/DX2 ! ! D4 D(2,1,15,4) -15.0185 estimate D2E/DX2 ! ! D5 D(16,1,15,4) -133.4201 estimate D2E/DX2 ! ! D6 D(17,1,15,4) 104.0545 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -9.6354 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 172.2621 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -177.7286 estimate D2E/DX2 ! ! D10 D(2,3,4,15) 0.128 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 0.5173 estimate D2E/DX2 ! ! D12 D(8,3,4,15) 178.3739 estimate D2E/DX2 ! ! D13 D(2,3,8,7) 177.8398 estimate D2E/DX2 ! ! D14 D(2,3,8,9) -1.6399 estimate D2E/DX2 ! ! D15 D(4,3,8,7) -0.0492 estimate D2E/DX2 ! ! D16 D(4,3,8,9) -179.529 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.7005 estimate D2E/DX2 ! ! D18 D(3,4,5,14) 179.524 estimate D2E/DX2 ! ! D19 D(15,4,5,6) -178.1476 estimate D2E/DX2 ! ! D20 D(15,4,5,14) 2.0768 estimate D2E/DX2 ! ! D21 D(3,4,15,1) 9.4104 estimate D2E/DX2 ! ! D22 D(5,4,15,1) -172.8854 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.4583 estimate D2E/DX2 ! ! D24 D(4,5,6,13) -179.5969 estimate D2E/DX2 ! ! D25 D(14,5,6,7) -179.7679 estimate D2E/DX2 ! ! D26 D(14,5,6,13) 0.1769 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.0242 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 179.4906 estimate D2E/DX2 ! ! D29 D(13,6,7,8) -179.9691 estimate D2E/DX2 ! ! D30 D(13,6,7,10) -0.4544 estimate D2E/DX2 ! ! D31 D(6,7,8,3) -0.1864 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 179.3083 estimate D2E/DX2 ! ! D33 D(10,7,8,3) -179.6969 estimate D2E/DX2 ! ! D34 D(10,7,8,9) -0.2022 estimate D2E/DX2 ! ! D35 D(6,7,10,11) -179.9181 estimate D2E/DX2 ! ! D36 D(6,7,10,12) 0.1351 estimate D2E/DX2 ! ! D37 D(8,7,10,11) -0.3981 estimate D2E/DX2 ! ! D38 D(8,7,10,12) 179.6551 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 95 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.445401 3 6 0 1.319990 0.000000 1.822914 4 6 0 2.123499 -0.220032 0.704712 5 6 0 3.494286 -0.316500 0.792579 6 6 0 4.048123 -0.166633 2.068233 7 6 0 3.249932 0.058485 3.189885 8 6 0 1.845273 0.144265 3.077423 9 1 0 1.236148 0.308041 3.956309 10 6 0 3.891282 0.196711 4.507916 11 8 0 3.304800 0.392046 5.550193 12 1 0 4.997669 0.108490 4.492959 13 1 0 5.123528 -0.227268 2.191684 14 1 0 4.104267 -0.494976 -0.082584 15 8 0 1.344301 -0.361940 -0.405323 16 1 0 -0.720093 -0.765565 -0.377270 17 1 0 -0.246448 1.022865 -0.388123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445401 0.000000 3 C 2.250641 1.372913 0.000000 4 C 2.248173 2.259708 1.394423 0.000000 5 C 3.596998 3.568807 2.426794 1.376984 0.000000 6 C 4.548918 4.099145 2.744205 2.359284 1.398746 7 C 4.554212 3.688998 2.365737 2.742719 2.438729 8 C 3.591153 2.467659 1.367673 2.416585 2.855182 9 H 4.156360 2.815601 2.157150 3.411618 3.936804 10 C 5.958362 4.955782 3.722832 4.214629 3.771567 11 O 6.471479 5.284384 4.240964 5.024818 4.813817 12 H 6.721246 5.854577 4.546013 4.766508 4.016663 13 H 5.577246 5.182579 3.828126 3.348330 2.149392 14 H 4.134831 4.407351 3.410003 2.149156 1.081591 15 O 1.449977 2.315885 2.257572 1.363622 2.461599 16 H 1.116672 2.103985 3.096584 3.091004 4.396726 17 H 1.121440 2.113953 2.896318 2.890627 4.145003 6 7 8 9 10 6 C 0.000000 7 C 1.394951 0.000000 8 C 2.442882 1.411763 0.000000 9 H 3.420139 2.169104 1.081802 0.000000 10 C 2.471572 1.472291 2.497041 2.714112 0.000000 11 O 3.603983 2.384392 2.882048 2.612823 1.211800 12 H 2.618515 2.180616 3.455810 3.804846 1.109999 13 H 1.084164 2.142060 3.416069 4.302579 2.657653 14 H 2.176459 3.427136 3.936665 5.018326 4.647202 15 O 3.669779 4.090685 3.554819 4.414114 5.562295 16 H 5.392132 5.400440 4.398159 4.874363 6.786442 17 H 5.088411 5.094786 4.142130 4.645767 6.463322 11 12 13 14 15 11 O 0.000000 12 H 2.015925 0.000000 13 H 3.869225 2.329043 0.000000 14 H 5.757962 4.700843 2.506562 0.000000 15 O 6.315078 6.128749 4.587498 2.781954 0.000000 16 H 7.257729 7.561474 6.406028 4.840920 2.103669 17 H 6.947869 7.222312 6.087271 4.617999 2.109138 16 17 16 H 0.000000 17 H 1.850119 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921160 -0.685788 0.117965 2 8 0 -1.730983 -1.480503 -0.084735 3 6 0 -0.676510 -0.603413 -0.023981 4 6 0 -1.159541 0.704645 -0.014989 5 6 0 -0.321502 1.797194 -0.004394 6 6 0 1.051080 1.528435 0.012239 7 6 0 1.540293 0.222088 0.008238 8 6 0 0.662195 -0.883169 -0.012368 9 1 0 1.053855 -1.891483 -0.026545 10 6 0 2.996280 0.003686 0.014984 11 8 0 3.537378 -1.080590 0.010973 12 1 0 3.601261 0.934272 0.025360 13 1 0 1.754448 2.353327 0.027747 14 1 0 -0.710613 2.806367 -0.005166 15 8 0 -2.522166 0.695966 -0.066409 16 1 0 -3.689443 -0.955287 -0.646277 17 1 0 -3.310157 -0.828254 1.160085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8758008 0.7490506 0.5972787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.9171934929 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.02D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.87D-07 NBFU= 332 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.266738969 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0040 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19501 -19.18946 -19.11921 -10.31852 -10.26159 Alpha occ. eigenvalues -- -10.25978 -10.25510 -10.20208 -10.20069 -10.19767 Alpha occ. eigenvalues -- -10.19644 -1.14956 -1.05982 -1.04885 -0.88847 Alpha occ. eigenvalues -- -0.79381 -0.78082 -0.71146 -0.66112 -0.64864 Alpha occ. eigenvalues -- -0.59956 -0.55005 -0.54549 -0.53722 -0.50942 Alpha occ. eigenvalues -- -0.46851 -0.46427 -0.45781 -0.42733 -0.42653 Alpha occ. eigenvalues -- -0.41541 -0.41151 -0.39929 -0.38848 -0.37574 Alpha occ. eigenvalues -- -0.33679 -0.27317 -0.26469 -0.23866 Alpha virt. eigenvalues -- -0.07177 -0.02884 -0.00255 0.00574 0.01607 Alpha virt. eigenvalues -- 0.02015 0.02304 0.03192 0.03239 0.04452 Alpha virt. eigenvalues -- 0.05756 0.06092 0.06313 0.07894 0.08188 Alpha virt. eigenvalues -- 0.09781 0.10026 0.10845 0.11172 0.11671 Alpha virt. eigenvalues -- 0.12137 0.13472 0.13600 0.13954 0.14682 Alpha virt. eigenvalues -- 0.14987 0.15569 0.15716 0.16988 0.17890 Alpha virt. eigenvalues -- 0.17917 0.18459 0.19020 0.19627 0.20019 Alpha virt. eigenvalues -- 0.20746 0.21150 0.21916 0.22654 0.23366 Alpha virt. eigenvalues -- 0.23944 0.24166 0.25983 0.26329 0.27108 Alpha virt. eigenvalues -- 0.27451 0.27738 0.28109 0.28610 0.29774 Alpha virt. eigenvalues -- 0.30625 0.31171 0.31240 0.32418 0.33461 Alpha virt. eigenvalues -- 0.34225 0.34463 0.35547 0.38194 0.39819 Alpha virt. eigenvalues -- 0.41028 0.43121 0.43324 0.44797 0.45824 Alpha virt. eigenvalues -- 0.47760 0.48207 0.48934 0.49831 0.51279 Alpha virt. eigenvalues -- 0.52628 0.53854 0.53949 0.56602 0.57669 Alpha virt. eigenvalues -- 0.58066 0.58818 0.59610 0.61234 0.61895 Alpha virt. eigenvalues -- 0.61944 0.62139 0.64833 0.65847 0.66856 Alpha virt. eigenvalues -- 0.67402 0.68152 0.69032 0.69746 0.71503 Alpha virt. eigenvalues -- 0.73594 0.74755 0.75468 0.76635 0.77064 Alpha virt. eigenvalues -- 0.78344 0.78845 0.79787 0.81402 0.82730 Alpha virt. eigenvalues -- 0.83768 0.86121 0.87032 0.87447 0.89683 Alpha virt. eigenvalues -- 0.90930 0.92389 0.93854 0.95199 0.97118 Alpha virt. eigenvalues -- 0.98292 1.00555 1.03554 1.04855 1.05517 Alpha virt. eigenvalues -- 1.07747 1.09124 1.09502 1.11175 1.13702 Alpha virt. eigenvalues -- 1.13997 1.15158 1.16822 1.18131 1.18603 Alpha virt. eigenvalues -- 1.19508 1.20585 1.21665 1.22680 1.25010 Alpha virt. eigenvalues -- 1.26175 1.29674 1.31056 1.31326 1.33449 Alpha virt. eigenvalues -- 1.34258 1.35750 1.38756 1.42078 1.44009 Alpha virt. eigenvalues -- 1.45643 1.46652 1.48608 1.52802 1.55493 Alpha virt. eigenvalues -- 1.56126 1.57094 1.60774 1.61682 1.63470 Alpha virt. eigenvalues -- 1.69686 1.70487 1.71648 1.73196 1.73467 Alpha virt. eigenvalues -- 1.75595 1.79363 1.79929 1.81743 1.84868 Alpha virt. eigenvalues -- 1.87939 1.94114 1.95595 1.96589 2.00050 Alpha virt. eigenvalues -- 2.01394 2.06966 2.07786 2.13266 2.15765 Alpha virt. eigenvalues -- 2.17087 2.17557 2.19485 2.21595 2.33200 Alpha virt. eigenvalues -- 2.34956 2.39433 2.39729 2.44102 2.47868 Alpha virt. eigenvalues -- 2.50808 2.54880 2.57712 2.59005 2.61557 Alpha virt. eigenvalues -- 2.62322 2.66576 2.69090 2.71023 2.72241 Alpha virt. eigenvalues -- 2.73059 2.74198 2.84207 2.84691 2.87156 Alpha virt. eigenvalues -- 2.89105 2.90731 2.91612 2.93857 3.04379 Alpha virt. eigenvalues -- 3.06308 3.09398 3.10388 3.13138 3.14481 Alpha virt. eigenvalues -- 3.17510 3.21718 3.23217 3.24526 3.28863 Alpha virt. eigenvalues -- 3.29901 3.30655 3.32420 3.32941 3.33450 Alpha virt. eigenvalues -- 3.35534 3.36253 3.38266 3.39483 3.40311 Alpha virt. eigenvalues -- 3.43071 3.46407 3.47048 3.48253 3.54449 Alpha virt. eigenvalues -- 3.56157 3.56532 3.57442 3.58023 3.58954 Alpha virt. eigenvalues -- 3.61626 3.64608 3.65022 3.66688 3.67637 Alpha virt. eigenvalues -- 3.70418 3.76132 3.77142 3.78277 3.82900 Alpha virt. eigenvalues -- 3.86235 3.91353 3.92011 3.96730 4.00007 Alpha virt. eigenvalues -- 4.01936 4.03612 4.05057 4.09167 4.10504 Alpha virt. eigenvalues -- 4.16296 4.18242 4.41528 4.48433 4.65254 Alpha virt. eigenvalues -- 4.75920 4.86163 5.00076 5.03893 5.04851 Alpha virt. eigenvalues -- 5.23831 5.26866 5.38007 5.52834 5.68547 Alpha virt. eigenvalues -- 5.91701 6.04753 6.79477 6.86693 6.93303 Alpha virt. eigenvalues -- 6.95189 6.98245 7.01466 7.04544 7.07963 Alpha virt. eigenvalues -- 7.09982 7.21990 7.24937 7.29253 7.32552 Alpha virt. eigenvalues -- 7.42308 7.51125 23.68328 23.90393 23.96833 Alpha virt. eigenvalues -- 24.05165 24.08311 24.12951 24.16320 24.22320 Alpha virt. eigenvalues -- 49.99482 50.00189 50.03876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834783 0.224893 0.054437 -0.077130 -0.315140 0.136450 2 O 0.224893 8.402479 0.189027 0.079993 -0.013613 0.006255 3 C 0.054437 0.189027 7.976066 0.052662 -2.703076 0.727824 4 C -0.077130 0.079993 0.052662 9.286024 -2.468451 1.354082 5 C -0.315140 -0.013613 -2.703076 -2.468451 11.218004 -1.942873 6 C 0.136450 0.006255 0.727824 1.354082 -1.942873 8.891566 7 C -0.061505 -0.047702 -0.748314 -1.863108 1.530562 -1.324435 8 C -0.060079 -0.263049 0.110339 -1.148131 0.971133 -1.403169 9 H 0.003708 -0.002966 -0.027451 -0.015066 -0.020158 0.045680 10 C -0.014394 0.000937 -0.156698 -0.204996 0.388434 -0.607632 11 O 0.000084 0.000383 -0.005493 0.007622 -0.002828 0.045697 12 H 0.000192 0.000030 0.000002 0.021341 0.033715 0.191994 13 H 0.000331 0.000218 -0.001478 0.026112 -0.027463 0.423241 14 H 0.000620 0.000062 -0.014525 -0.025558 0.418075 -0.041735 15 O 0.276738 -0.020184 0.281752 0.391189 -0.763866 0.053176 16 H 0.444560 -0.044430 0.029262 -0.013548 -0.034127 0.006385 17 H 0.387519 -0.057039 -0.026930 0.016887 0.051324 -0.009075 7 8 9 10 11 12 1 C -0.061505 -0.060079 0.003708 -0.014394 0.000084 0.000192 2 O -0.047702 -0.263049 -0.002966 0.000937 0.000383 0.000030 3 C -0.748314 0.110339 -0.027451 -0.156698 -0.005493 0.000002 4 C -1.863108 -1.148131 -0.015066 -0.204996 0.007622 0.021341 5 C 1.530562 0.971133 -0.020158 0.388434 -0.002828 0.033715 6 C -1.324435 -1.403169 0.045680 -0.607632 0.045697 0.191994 7 C 7.382105 1.222117 0.009603 -0.216487 -0.073417 -0.247191 8 C 1.222117 6.334463 0.378399 0.255375 -0.082170 -0.071181 9 H 0.009603 0.378399 0.515976 -0.025943 0.004378 0.000277 10 C -0.216487 0.255375 -0.025943 5.603541 0.430785 0.397233 11 O -0.073417 -0.082170 0.004378 0.430785 8.156168 -0.068003 12 H -0.247191 -0.071181 0.000277 0.397233 -0.068003 0.654217 13 H -0.083075 -0.001920 -0.000322 -0.006451 0.000401 0.008859 14 H 0.007188 -0.003964 0.000089 0.004294 -0.000004 0.000065 15 O -0.055759 -0.024546 0.000271 -0.008060 -0.000072 -0.000020 16 H -0.006811 -0.003380 -0.000014 -0.000849 0.000000 0.000000 17 H 0.009958 0.009953 0.000013 0.001270 0.000003 0.000000 13 14 15 16 17 1 C 0.000331 0.000620 0.276738 0.444560 0.387519 2 O 0.000218 0.000062 -0.020184 -0.044430 -0.057039 3 C -0.001478 -0.014525 0.281752 0.029262 -0.026930 4 C 0.026112 -0.025558 0.391189 -0.013548 0.016887 5 C -0.027463 0.418075 -0.763866 -0.034127 0.051324 6 C 0.423241 -0.041735 0.053176 0.006385 -0.009075 7 C -0.083075 0.007188 -0.055759 -0.006811 0.009958 8 C -0.001920 -0.003964 -0.024546 -0.003380 0.009953 9 H -0.000322 0.000089 0.000271 -0.000014 0.000013 10 C -0.006451 0.004294 -0.008060 -0.000849 0.001270 11 O 0.000401 -0.000004 -0.000072 0.000000 0.000003 12 H 0.008859 0.000065 -0.000020 0.000000 0.000000 13 H 0.572231 -0.005087 -0.000451 -0.000001 -0.000000 14 H -0.005087 0.558304 -0.000867 0.000006 -0.000011 15 O -0.000451 -0.000867 8.426887 -0.039153 -0.061888 16 H -0.000001 0.000006 -0.039153 0.580810 -0.059201 17 H -0.000000 -0.000011 -0.061888 -0.059201 0.602875 Mulliken charges: 1 1 C 0.163934 2 O -0.455295 3 C 0.262592 4 C 0.580076 5 C -0.319650 6 C -0.553432 7 C 0.566271 8 C -0.220190 9 H 0.133527 10 C 0.159640 11 O -0.413534 12 H 0.078469 13 H 0.094855 14 H 0.103050 15 O -0.455146 16 H 0.140491 17 H 0.134342 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.438768 2 O -0.455295 3 C 0.262592 4 C 0.580076 5 C -0.216600 6 C -0.458577 7 C 0.566271 8 C -0.086663 10 C 0.238109 11 O -0.413534 15 O -0.455146 Electronic spatial extent (au): = 1770.1194 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6865 Y= 2.1388 Z= 0.3328 Tot= 4.2750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0528 YY= -62.2149 ZZ= -63.7164 XY= 10.8707 XZ= -0.9234 YZ= -0.1687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0581 YY= 1.7799 ZZ= 0.2783 XY= 10.8707 XZ= -0.9234 YZ= -0.1687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.6442 YYY= 9.0114 ZZZ= 0.0002 XYY= -3.7206 XXY= 14.1588 XXZ= 1.6302 XZZ= -6.0457 YZZ= -5.6589 YYZ= 0.0566 XYZ= 0.5710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1773.0639 YYYY= -485.4423 ZZZZ= -75.1339 XXXY= 168.1981 XXXZ= -0.7390 YYYX= -7.5451 YYYZ= -0.0367 ZZZX= -0.8903 ZZZY= -0.4170 XXYY= -395.0314 XXZZ= -284.3698 YYZZ= -104.8187 XXYZ= 0.9951 YYXZ= -0.1121 ZZXY= -0.7686 N-N= 5.729171934929D+02 E-N=-2.394496370025D+03 KE= 5.321479403080D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003704964 -0.001696484 -0.001376768 2 8 -0.002555364 0.001714840 -0.009266518 3 6 -0.001005772 0.000443408 -0.000754770 4 6 -0.000886728 -0.001320450 -0.000245719 5 6 0.000177268 0.000741997 -0.000029224 6 6 -0.000003994 -0.000282655 -0.000229381 7 6 -0.000422963 -0.000213047 0.000085747 8 6 0.000238365 -0.000269474 0.000286186 9 1 0.000042448 0.000026075 -0.000052286 10 6 0.000038206 0.000529580 0.000107382 11 8 0.000059311 -0.000118041 -0.000105942 12 1 -0.000034169 -0.000087663 0.000029882 13 1 -0.000055606 -0.000008327 -0.000031441 14 1 0.000026550 -0.000083196 0.000027817 15 8 -0.007597337 0.003282169 -0.001040681 16 1 0.011419783 0.011442924 0.006299370 17 1 0.004264964 -0.014101657 0.006296346 ------------------------------------------------------------------- Cartesian Forces: Max 0.014101657 RMS 0.003827186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017337623 RMS 0.003040075 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01132 0.01132 0.01337 0.01781 0.02046 Eigenvalues --- 0.02113 0.02131 0.02206 0.02238 0.02249 Eigenvalues --- 0.02291 0.02359 0.07618 0.09976 0.11476 Eigenvalues --- 0.11731 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22448 0.23491 0.23705 0.24546 Eigenvalues --- 0.24844 0.24999 0.31418 0.31904 0.32600 Eigenvalues --- 0.35467 0.35496 0.35655 0.35777 0.35803 Eigenvalues --- 0.37460 0.41047 0.42073 0.44972 0.45978 Eigenvalues --- 0.47801 0.48559 0.50466 0.51182 0.99111 RFO step: Lambda=-2.48523734D-03 EMin= 1.13247890D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01281076 RMS(Int)= 0.00006713 Iteration 2 RMS(Cart)= 0.00005339 RMS(Int)= 0.00003245 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73141 -0.00979 0.00000 -0.02636 -0.02633 2.70508 R2 2.74006 -0.00812 0.00000 -0.02225 -0.02221 2.71785 R3 2.11020 -0.01734 0.00000 -0.05392 -0.05392 2.05628 R4 2.11922 -0.01598 0.00000 -0.05046 -0.05046 2.06876 R5 2.59443 -0.00110 0.00000 -0.00187 -0.00188 2.59255 R6 2.63508 -0.00010 0.00000 0.00130 0.00125 2.63633 R7 2.58453 0.00008 0.00000 0.00026 0.00026 2.58478 R8 2.60212 -0.00004 0.00000 0.00002 0.00002 2.60214 R9 2.57687 -0.00084 0.00000 -0.00112 -0.00114 2.57573 R10 2.64325 -0.00010 0.00000 -0.00033 -0.00032 2.64292 R11 2.04391 0.00001 0.00000 0.00002 0.00002 2.04393 R12 2.63608 0.00032 0.00000 0.00047 0.00048 2.63655 R13 2.04877 -0.00006 0.00000 -0.00016 -0.00016 2.04861 R14 2.66785 -0.00022 0.00000 -0.00061 -0.00061 2.66724 R15 2.78223 0.00009 0.00000 0.00024 0.00024 2.78247 R16 2.04431 -0.00006 0.00000 -0.00017 -0.00017 2.04414 R17 2.28997 -0.00014 0.00000 -0.00014 -0.00014 2.28983 R18 2.09759 -0.00003 0.00000 -0.00008 -0.00008 2.09751 A1 1.85411 0.00607 0.00000 0.02397 0.02403 1.87814 A2 1.91543 -0.00158 0.00000 -0.00354 -0.00358 1.91185 A3 1.92420 -0.00217 0.00000 -0.01323 -0.01323 1.91097 A4 1.90952 -0.00140 0.00000 -0.00159 -0.00161 1.90791 A5 1.91206 -0.00171 0.00000 -0.00941 -0.00939 1.90266 A6 1.94623 0.00101 0.00000 0.00467 0.00463 1.95086 A7 1.84936 -0.00194 0.00000 -0.00855 -0.00858 1.84078 A8 1.91083 -0.00071 0.00000 -0.00008 -0.00016 1.91067 A9 2.24143 0.00058 0.00000 0.00008 0.00014 2.24157 A10 2.13045 0.00013 0.00000 0.00001 0.00003 2.13048 A11 2.13355 0.00013 0.00000 -0.00006 -0.00006 2.13349 A12 1.91764 -0.00077 0.00000 0.00015 0.00004 1.91768 A13 2.23128 0.00066 0.00000 0.00038 0.00042 2.23170 A14 2.03181 -0.00021 0.00000 -0.00028 -0.00030 2.03152 A15 2.11924 0.00014 0.00000 0.00037 0.00038 2.11961 A16 2.13213 0.00007 0.00000 -0.00008 -0.00007 2.13205 A17 2.12239 0.00010 0.00000 0.00044 0.00044 2.12283 A18 2.08358 -0.00008 0.00000 -0.00039 -0.00039 2.08319 A19 2.07721 -0.00002 0.00000 -0.00005 -0.00005 2.07716 A20 2.11189 0.00004 0.00000 0.00014 0.00014 2.11203 A21 2.07799 -0.00001 0.00000 0.00001 0.00000 2.07799 A22 2.09328 -0.00003 0.00000 -0.00011 -0.00011 2.09316 A23 2.03622 -0.00019 0.00000 -0.00019 -0.00020 2.03601 A24 2.14709 0.00010 0.00000 0.00015 0.00015 2.14724 A25 2.09985 0.00009 0.00000 0.00007 0.00008 2.09992 A26 2.18254 -0.00001 0.00000 -0.00005 -0.00008 2.18246 A27 1.99838 0.00002 0.00000 0.00014 0.00011 1.99849 A28 2.10227 -0.00001 0.00000 -0.00008 -0.00010 2.10217 A29 1.85068 -0.00243 0.00000 -0.00957 -0.00961 1.84107 D1 0.26300 -0.00014 0.00000 -0.01514 -0.01525 0.24775 D2 2.32560 0.00079 0.00000 -0.00537 -0.00538 2.32021 D3 -1.80723 -0.00046 0.00000 -0.01075 -0.01071 -1.81794 D4 -0.26212 0.00026 0.00000 0.01846 0.01856 -0.24356 D5 -2.32862 -0.00054 0.00000 0.01009 0.01007 -2.31854 D6 1.81609 0.00022 0.00000 0.01139 0.01138 1.82747 D7 -0.16817 0.00070 0.00000 0.00888 0.00882 -0.15934 D8 3.00654 0.00054 0.00000 0.00844 0.00842 3.01496 D9 -3.10195 -0.00035 0.00000 -0.00732 -0.00729 -3.10924 D10 0.00223 0.00011 0.00000 0.00538 0.00539 0.00763 D11 0.00903 -0.00019 0.00000 -0.00692 -0.00691 0.00212 D12 3.11321 0.00028 0.00000 0.00578 0.00578 3.11899 D13 3.10389 0.00022 0.00000 0.00358 0.00356 3.10745 D14 -0.02862 0.00010 0.00000 -0.00077 -0.00079 -0.02942 D15 -0.00086 0.00005 0.00000 0.00310 0.00310 0.00225 D16 -3.13337 -0.00007 0.00000 -0.00125 -0.00125 -3.13462 D17 -0.01223 0.00025 0.00000 0.00809 0.00808 -0.00415 D18 3.13328 0.00015 0.00000 0.00463 0.00462 3.13791 D19 -3.10926 -0.00026 0.00000 -0.00703 -0.00702 -3.11629 D20 0.03625 -0.00036 0.00000 -0.01049 -0.01048 0.02577 D21 0.16424 -0.00100 0.00000 -0.01747 -0.01738 0.14686 D22 -3.01742 -0.00052 0.00000 -0.00388 -0.00380 -3.02122 D23 0.00800 -0.00020 0.00000 -0.00610 -0.00609 0.00190 D24 -3.13456 -0.00005 0.00000 -0.00119 -0.00119 -3.13574 D25 -3.13754 -0.00010 0.00000 -0.00261 -0.00261 -3.14015 D26 0.00309 0.00004 0.00000 0.00230 0.00229 0.00538 D27 -0.00042 0.00008 0.00000 0.00282 0.00282 0.00240 D28 3.13270 0.00022 0.00000 0.00865 0.00865 3.14135 D29 -3.14105 -0.00007 0.00000 -0.00208 -0.00207 3.14006 D30 -0.00793 0.00007 0.00000 0.00376 0.00376 -0.00417 D31 -0.00325 0.00000 0.00000 -0.00115 -0.00116 -0.00441 D32 3.12952 0.00012 0.00000 0.00308 0.00307 3.13259 D33 -3.13630 -0.00014 0.00000 -0.00704 -0.00704 3.13984 D34 -0.00353 -0.00002 0.00000 -0.00281 -0.00282 -0.00635 D35 -3.14016 0.00002 0.00000 0.00370 0.00370 -3.13646 D36 0.00236 -0.00016 0.00000 -0.00937 -0.00936 -0.00701 D37 -0.00695 0.00016 0.00000 0.00947 0.00947 0.00252 D38 3.13557 -0.00002 0.00000 -0.00359 -0.00360 3.13198 Item Value Threshold Converged? Maximum Force 0.017338 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.057913 0.001800 NO RMS Displacement 0.012809 0.001200 NO Predicted change in Energy=-1.255180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010772 -0.003403 0.009250 2 8 0 -0.002753 0.007967 1.440609 3 6 0 1.315920 0.001907 1.819057 4 6 0 2.119673 -0.221123 0.700801 5 6 0 3.490634 -0.315345 0.788548 6 6 0 4.043456 -0.170051 2.064983 7 6 0 3.245130 0.055734 3.186717 8 6 0 1.840928 0.143526 3.074131 9 1 0 1.232108 0.310588 3.952496 10 6 0 3.886952 0.199919 4.504023 11 8 0 3.300210 0.392711 5.546541 12 1 0 4.992838 0.105996 4.490078 13 1 0 5.118794 -0.230284 2.188459 14 1 0 4.101243 -0.491895 -0.086579 15 8 0 1.341462 -0.352017 -0.410538 16 1 0 -0.689446 -0.752244 -0.355404 17 1 0 -0.231363 0.996004 -0.366264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431469 0.000000 3 C 2.231332 1.371918 0.000000 4 C 2.230047 2.259313 1.395083 0.000000 5 C 3.579672 3.568399 2.427340 1.376994 0.000000 6 C 4.529498 4.097968 2.743994 2.358928 1.398574 7 C 4.534410 3.687807 2.365427 2.742824 2.439096 8 C 3.572752 2.466968 1.367809 2.417305 2.855868 9 H 4.139981 2.815321 2.157283 3.412332 3.937423 10 C 5.938779 4.954912 3.722695 4.214860 3.771912 11 O 6.452821 5.283585 4.240787 5.025102 4.814156 12 H 6.701550 5.853615 4.545868 4.766624 4.016898 13 H 5.558085 5.181340 3.827822 3.347825 2.148927 14 H 4.120650 4.407375 3.410764 2.149396 1.081600 15 O 1.438224 2.315870 2.257656 1.363019 2.461320 16 H 1.088137 2.067639 3.052624 3.047755 4.355753 17 H 1.094740 2.072021 2.856211 2.854364 4.111750 6 7 8 9 10 6 C 0.000000 7 C 1.395203 0.000000 8 C 2.442916 1.411441 0.000000 9 H 3.420146 2.168784 1.081710 0.000000 10 C 2.471899 1.472419 2.496795 2.713784 0.000000 11 O 3.604214 2.384398 2.881737 2.612426 1.211726 12 H 2.618896 2.180770 3.455554 3.804464 1.109955 13 H 1.084078 2.142182 3.415926 4.302406 2.657884 14 H 2.176268 3.427433 3.937368 5.018968 4.647381 15 O 3.669072 4.090289 3.554989 4.414416 5.562110 16 H 5.347671 5.355403 4.355101 4.835285 6.742704 17 H 5.054179 5.059030 4.105779 4.611207 6.427593 11 12 13 14 15 11 O 0.000000 12 H 2.015765 0.000000 13 H 3.869378 2.329464 0.000000 14 H 5.758144 4.700873 2.505922 0.000000 15 O 6.314911 6.128488 4.586703 2.782248 0.000000 16 H 7.215347 7.516890 6.362337 4.805284 2.070703 17 H 6.913554 7.188077 6.054301 4.589503 2.071932 16 17 16 H 0.000000 17 H 1.807299 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903841 -0.684916 0.110979 2 8 0 -1.730864 -1.482993 -0.079553 3 6 0 -0.678026 -0.605151 -0.024025 4 6 0 -1.162994 0.702909 -0.017493 5 6 0 -0.326333 1.796489 -0.003645 6 6 0 1.046377 1.529060 0.008815 7 6 0 1.537451 0.223141 0.004986 8 6 0 0.661194 -0.883184 -0.014612 9 1 0 1.054231 -1.890901 -0.025799 10 6 0 2.993807 0.006656 0.018354 11 8 0 3.536299 -1.076826 0.011461 12 1 0 3.597652 0.937968 0.023725 13 1 0 1.748597 2.354793 0.025505 14 1 0 -0.716337 2.805327 -0.002115 15 8 0 -2.525356 0.692229 -0.058461 16 1 0 -3.648667 -0.948163 -0.637336 17 1 0 -3.281922 -0.828332 1.128300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8799104 0.7512794 0.5986861 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.9354830299 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.00D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.67D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000054 -0.000618 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.267960697 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001453796 0.000457661 -0.000413991 2 8 0.000798592 -0.000152486 -0.002171457 3 6 0.000616466 -0.000095901 0.001408852 4 6 0.001380328 -0.000274281 0.000298512 5 6 -0.000042776 0.000091634 0.000246062 6 6 0.000069928 0.000163312 0.000013781 7 6 0.000018873 0.000292088 -0.000016408 8 6 0.000285211 -0.000083910 -0.000103102 9 1 -0.000017945 0.000008784 -0.000013257 10 6 -0.000033346 -0.001262257 0.000198086 11 8 0.000019813 0.000473066 -0.000089510 12 1 0.000033869 0.000432875 -0.000060461 13 1 0.000003604 -0.000016174 0.000023993 14 1 -0.000009455 -0.000069185 0.000013348 15 8 -0.001474354 0.000421056 0.001016202 16 1 -0.000150382 -0.000361634 -0.000141772 17 1 -0.000044629 -0.000024647 -0.000208879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171457 RMS 0.000598523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743906 RMS 0.000436268 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-03 DEPred=-1.26D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 5.0454D-01 2.9950D-01 Trust test= 9.73D-01 RLast= 9.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.01141 0.01316 0.01781 0.02047 Eigenvalues --- 0.02112 0.02131 0.02206 0.02238 0.02248 Eigenvalues --- 0.02291 0.02358 0.07499 0.09919 0.11645 Eigenvalues --- 0.11890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22451 0.23516 0.24315 0.24565 Eigenvalues --- 0.24865 0.25000 0.31468 0.32600 0.32773 Eigenvalues --- 0.34928 0.35467 0.35496 0.35777 0.35803 Eigenvalues --- 0.37483 0.40953 0.42057 0.44966 0.45975 Eigenvalues --- 0.47850 0.48561 0.50468 0.51678 0.99111 RFO step: Lambda=-1.16212385D-04 EMin= 1.13247616D-02 Quartic linear search produced a step of -0.03487. Iteration 1 RMS(Cart)= 0.00794701 RMS(Int)= 0.00022437 Iteration 2 RMS(Cart)= 0.00018954 RMS(Int)= 0.00013981 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70508 -0.00062 0.00092 -0.00369 -0.00277 2.70231 R2 2.71785 -0.00030 0.00077 -0.00253 -0.00176 2.71609 R3 2.05628 0.00039 0.00188 -0.00334 -0.00146 2.05482 R4 2.06876 0.00006 0.00176 -0.00406 -0.00230 2.06646 R5 2.59255 0.00111 0.00007 0.00193 0.00199 2.59454 R6 2.63633 -0.00033 -0.00004 -0.00064 -0.00068 2.63564 R7 2.58478 0.00004 -0.00001 0.00010 0.00009 2.58487 R8 2.60214 0.00003 -0.00000 0.00007 0.00007 2.60221 R9 2.57573 0.00119 0.00004 0.00209 0.00213 2.57787 R10 2.64292 0.00006 0.00001 0.00010 0.00012 2.64304 R11 2.04393 -0.00000 -0.00000 -0.00001 -0.00001 2.04392 R12 2.63655 -0.00002 -0.00002 -0.00001 -0.00002 2.63653 R13 2.04861 0.00001 0.00001 0.00001 0.00001 2.04862 R14 2.66724 0.00004 0.00002 0.00003 0.00006 2.66729 R15 2.78247 0.00002 -0.00001 0.00007 0.00006 2.78253 R16 2.04414 0.00000 0.00001 -0.00001 -0.00001 2.04413 R17 2.28983 -0.00001 0.00000 -0.00002 -0.00002 2.28981 R18 2.09751 -0.00000 0.00000 -0.00001 -0.00001 2.09750 A1 1.87814 -0.00169 -0.00084 -0.00493 -0.00578 1.87235 A2 1.91185 0.00047 0.00012 0.00094 0.00106 1.91291 A3 1.91097 0.00055 0.00046 0.00204 0.00250 1.91347 A4 1.90791 0.00034 0.00006 0.00000 0.00006 1.90797 A5 1.90266 0.00031 0.00033 0.00027 0.00060 1.90327 A6 1.95086 -0.00004 -0.00016 0.00142 0.00126 1.95212 A7 1.84078 0.00174 0.00030 0.00673 0.00703 1.84780 A8 1.91067 -0.00084 0.00001 -0.00299 -0.00299 1.90768 A9 2.24157 0.00081 -0.00000 0.00296 0.00296 2.24453 A10 2.13048 0.00004 -0.00000 0.00006 0.00006 2.13054 A11 2.13349 0.00001 0.00000 -0.00006 -0.00005 2.13344 A12 1.91768 -0.00076 -0.00000 -0.00261 -0.00261 1.91508 A13 2.23170 0.00075 -0.00001 0.00272 0.00270 2.23440 A14 2.03152 0.00003 0.00001 0.00015 0.00016 2.03168 A15 2.11961 -0.00001 -0.00001 -0.00007 -0.00008 2.11953 A16 2.13205 -0.00001 0.00000 -0.00008 -0.00008 2.13197 A17 2.12283 -0.00005 -0.00002 -0.00013 -0.00014 2.12268 A18 2.08319 0.00005 0.00001 0.00018 0.00019 2.08339 A19 2.07716 0.00000 0.00000 -0.00005 -0.00004 2.07711 A20 2.11203 -0.00004 -0.00000 -0.00013 -0.00014 2.11189 A21 2.07799 -0.00001 -0.00000 -0.00005 -0.00005 2.07794 A22 2.09316 0.00005 0.00000 0.00019 0.00019 2.09336 A23 2.03601 0.00002 0.00001 0.00011 0.00011 2.03613 A24 2.14724 -0.00003 -0.00001 -0.00018 -0.00019 2.14705 A25 2.09992 0.00001 -0.00000 0.00008 0.00008 2.10000 A26 2.18246 -0.00003 0.00000 0.00001 -0.00073 2.18174 A27 1.99849 0.00003 -0.00000 0.00040 -0.00034 1.99815 A28 2.10217 0.00002 0.00000 0.00033 -0.00041 2.10176 A29 1.84107 0.00157 0.00034 0.00607 0.00640 1.84747 D1 0.24775 -0.00011 0.00053 -0.00779 -0.00725 0.24051 D2 2.32021 -0.00042 0.00019 -0.01012 -0.00993 2.31028 D3 -1.81794 0.00019 0.00037 -0.00641 -0.00603 -1.82397 D4 -0.24356 0.00011 -0.00065 0.00766 0.00700 -0.23656 D5 -2.31854 0.00033 -0.00035 0.00938 0.00902 -2.30952 D6 1.82747 -0.00002 -0.00040 0.00745 0.00705 1.83452 D7 -0.15934 -0.00006 -0.00031 0.00463 0.00434 -0.15501 D8 3.01496 -0.00005 -0.00029 0.00344 0.00316 3.01812 D9 -3.10924 -0.00003 0.00025 -0.00260 -0.00235 -3.11159 D10 0.00763 -0.00004 -0.00019 -0.00040 -0.00059 0.00704 D11 0.00212 -0.00002 0.00024 -0.00143 -0.00119 0.00093 D12 3.11899 -0.00002 -0.00020 0.00077 0.00057 3.11955 D13 3.10745 0.00002 -0.00012 0.00228 0.00216 3.10961 D14 -0.02942 -0.00001 0.00003 0.00088 0.00091 -0.02850 D15 0.00225 0.00003 -0.00011 0.00100 0.00089 0.00314 D16 -3.13462 0.00001 0.00004 -0.00040 -0.00036 -3.13498 D17 -0.00415 -0.00002 -0.00028 0.00049 0.00021 -0.00394 D18 3.13791 -0.00004 -0.00016 -0.00051 -0.00067 3.13724 D19 -3.11629 0.00001 0.00024 -0.00204 -0.00180 -3.11809 D20 0.02577 -0.00001 0.00037 -0.00304 -0.00268 0.02309 D21 0.14686 0.00008 0.00061 -0.00415 -0.00355 0.14331 D22 -3.02122 0.00005 0.00013 -0.00185 -0.00172 -3.02294 D23 0.00190 0.00005 0.00021 0.00079 0.00100 0.00290 D24 -3.13574 -0.00000 0.00004 -0.00050 -0.00046 -3.13620 D25 -3.14015 0.00006 0.00009 0.00179 0.00188 -3.13827 D26 0.00538 0.00001 -0.00008 0.00051 0.00043 0.00581 D27 0.00240 -0.00003 -0.00010 -0.00119 -0.00129 0.00111 D28 3.14135 -0.00003 -0.00030 0.00027 -0.00003 3.14132 D29 3.14006 0.00002 0.00007 0.00009 0.00016 3.14022 D30 -0.00417 0.00003 -0.00013 0.00155 0.00142 -0.00275 D31 -0.00441 -0.00001 0.00004 0.00027 0.00031 -0.00410 D32 3.13259 0.00001 -0.00011 0.00163 0.00153 3.13411 D33 3.13984 -0.00002 0.00025 -0.00120 -0.00096 3.13888 D34 -0.00635 0.00001 0.00010 0.00016 0.00026 -0.00609 D35 -3.13646 -0.00045 -0.00013 -0.03784 -0.03795 3.10878 D36 -0.00701 0.00041 0.00033 0.03362 0.03393 0.02692 D37 0.00252 -0.00045 -0.00033 -0.03639 -0.03670 -0.03418 D38 3.13198 0.00042 0.00013 0.03507 0.03517 -3.11603 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.035494 0.001800 NO RMS Displacement 0.007938 0.001200 NO Predicted change in Energy=-6.004074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007273 0.000417 0.006418 2 8 0 -0.001386 0.011259 1.436354 3 6 0 1.316875 0.000282 1.819918 4 6 0 2.120609 -0.219816 0.701517 5 6 0 3.491475 -0.315714 0.789531 6 6 0 4.044111 -0.175466 2.066678 7 6 0 3.245454 0.046011 3.189019 8 6 0 1.841395 0.135877 3.075913 9 1 0 1.232214 0.300953 3.954399 10 6 0 3.886946 0.184959 4.507082 11 8 0 3.302497 0.410831 5.544221 12 1 0 4.995099 0.124779 4.488008 13 1 0 5.119305 -0.237623 2.190505 14 1 0 4.102154 -0.490604 -0.085872 15 8 0 1.339256 -0.343652 -0.409812 16 1 0 -0.688743 -0.751866 -0.356893 17 1 0 -0.237975 0.997363 -0.370077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430004 0.000000 3 C 2.236926 1.372973 0.000000 4 C 2.235588 2.257487 1.394723 0.000000 5 C 3.585090 3.567264 2.427022 1.377032 0.000000 6 C 4.535600 4.098564 2.744010 2.359129 1.398635 7 C 4.540577 3.689853 2.365575 2.742920 2.439040 8 C 3.578289 2.469722 1.367856 2.417072 2.855563 9 H 4.144557 2.818907 2.157215 3.411992 3.937122 10 C 5.944905 4.957688 3.722932 4.214987 3.771903 11 O 6.457105 5.286764 4.240481 5.024575 4.813591 12 H 6.706603 5.855796 4.545717 4.766441 4.016672 13 H 5.564150 5.181908 3.827846 3.348071 2.149106 14 H 4.125248 4.405461 3.410394 2.149378 1.081594 15 O 1.437292 2.309029 2.256211 1.364148 2.463991 16 H 1.087365 2.066532 3.053971 3.048896 4.356460 17 H 1.093525 2.071610 2.864927 2.862299 4.120395 6 7 8 9 10 6 C 0.000000 7 C 1.395190 0.000000 8 C 2.442836 1.411471 0.000000 9 H 3.420122 2.168856 1.081707 0.000000 10 C 2.471877 1.472449 2.496984 2.714133 0.000000 11 O 3.603753 2.383972 2.881486 2.612601 1.211716 12 H 2.618658 2.180559 3.455428 3.804614 1.109950 13 H 1.084084 2.142148 3.415866 4.302425 2.657783 14 H 2.176270 3.427361 3.937054 5.018656 4.647357 15 O 3.671176 4.091090 3.554205 4.412857 5.562913 16 H 5.348443 5.356119 4.355898 4.835880 6.743354 17 H 5.064539 5.070159 4.115918 4.620339 6.439072 11 12 13 14 15 11 O 0.000000 12 H 2.015518 0.000000 13 H 3.868939 2.329224 0.000000 14 H 5.757602 4.700684 2.506090 0.000000 15 O 6.314592 6.129704 4.589299 2.785702 0.000000 16 H 7.218380 7.519817 6.362948 4.805664 2.069352 17 H 6.917939 7.193571 6.064834 4.596905 2.070641 16 17 16 H 0.000000 17 H 1.806424 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908544 -0.685141 0.111728 2 8 0 -1.734484 -1.478779 -0.079670 3 6 0 -0.677429 -0.604149 -0.027588 4 6 0 -1.161459 0.703838 -0.015882 5 6 0 -0.324017 1.796859 -0.001262 6 6 0 1.048652 1.528711 0.006231 7 6 0 1.538876 0.222523 -0.004220 8 6 0 0.661680 -0.883088 -0.024199 9 1 0 1.053809 -1.891106 -0.039130 10 6 0 2.995168 0.005147 0.004110 11 8 0 3.536014 -1.078884 0.028984 12 1 0 3.598947 0.935581 0.045728 13 1 0 1.751496 2.353921 0.022858 14 1 0 -0.713423 2.805911 0.003690 15 8 0 -2.525094 0.690488 -0.050820 16 1 0 -3.649959 -0.943222 -0.640642 17 1 0 -3.289919 -0.831884 1.126033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8826920 0.7504982 0.5983148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8780873321 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.00D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.62D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 0.000026 0.000310 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.267853537 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052510 -0.000013396 0.001097952 2 8 -0.000119618 0.000240163 0.000137747 3 6 -0.000177624 -0.000045867 0.000221106 4 6 0.000072345 -0.000130116 -0.000261003 5 6 -0.000105753 0.000145282 -0.000177798 6 6 -0.000077002 -0.000173072 0.000099187 7 6 -0.000117321 -0.001929402 0.000152835 8 6 -0.000194209 -0.000126567 -0.000060196 9 1 0.000008269 -0.000003235 0.000015111 10 6 0.000483273 0.006793239 -0.001115274 11 8 -0.000213372 -0.002400635 0.000498560 12 1 -0.000109733 -0.002315848 0.000365240 13 1 -0.000011296 -0.000081180 -0.000002498 14 1 0.000025950 0.000016382 0.000007134 15 8 0.000400303 0.000080851 -0.000271217 16 1 -0.000596086 -0.000724895 -0.000314293 17 1 -0.000320637 0.000668295 -0.000392592 ------------------------------------------------------------------- Cartesian Forces: Max 0.006793239 RMS 0.001151526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330546 RMS 0.000522507 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.07D-04 DEPred=-6.00D-05 R=-1.78D+00 Trust test=-1.78D+00 RLast= 7.63D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.01130 0.01162 0.01776 0.02044 0.02110 Eigenvalues --- 0.02130 0.02204 0.02229 0.02244 0.02290 Eigenvalues --- 0.02352 0.06240 0.07543 0.09912 0.11573 Eigenvalues --- 0.11848 0.15985 0.16000 0.16000 0.16002 Eigenvalues --- 0.17764 0.22010 0.22456 0.23518 0.24570 Eigenvalues --- 0.24872 0.25000 0.29829 0.31786 0.32600 Eigenvalues --- 0.34672 0.35468 0.35496 0.35778 0.35803 Eigenvalues --- 0.37474 0.40844 0.42041 0.44968 0.45978 Eigenvalues --- 0.47840 0.48566 0.50485 0.51532 0.99113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.95021844D-04. DidBck=T Rises=T En-DIIS coefs: 0.38178 0.61822 Iteration 1 RMS(Cart)= 0.00716075 RMS(Int)= 0.00014665 Iteration 2 RMS(Cart)= 0.00015242 RMS(Int)= 0.00002908 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 -0.00006 0.00171 -0.00360 -0.00188 2.70043 R2 2.71609 0.00020 0.00109 -0.00230 -0.00121 2.71488 R3 2.05482 0.00099 0.00090 -0.00224 -0.00133 2.05349 R4 2.06646 0.00082 0.00142 -0.00311 -0.00169 2.06477 R5 2.59454 -0.00017 -0.00123 0.00190 0.00067 2.59521 R6 2.63564 0.00037 0.00042 -0.00046 -0.00004 2.63561 R7 2.58487 -0.00018 -0.00006 0.00002 -0.00003 2.58484 R8 2.60221 -0.00016 -0.00004 0.00000 -0.00004 2.60217 R9 2.57787 -0.00022 -0.00132 0.00204 0.00072 2.57859 R10 2.64304 0.00002 -0.00007 0.00012 0.00004 2.64308 R11 2.04392 0.00001 0.00001 -0.00001 -0.00000 2.04392 R12 2.63653 -0.00002 0.00002 -0.00003 -0.00001 2.63651 R13 2.04862 -0.00001 -0.00001 0.00000 -0.00000 2.04862 R14 2.66729 0.00002 -0.00003 0.00004 0.00001 2.66730 R15 2.78253 0.00004 -0.00004 0.00009 0.00006 2.78258 R16 2.04413 0.00001 0.00000 -0.00001 -0.00000 2.04413 R17 2.28981 0.00008 0.00001 -0.00000 0.00001 2.28982 R18 2.09750 0.00001 0.00001 -0.00001 0.00000 2.09750 A1 1.87235 0.00034 0.00358 -0.00483 -0.00125 1.87110 A2 1.91291 -0.00010 -0.00065 0.00081 0.00016 1.91307 A3 1.91347 -0.00000 -0.00155 0.00235 0.00080 1.91428 A4 1.90797 -0.00012 -0.00004 -0.00021 -0.00024 1.90773 A5 1.90327 -0.00004 -0.00037 0.00043 0.00006 1.90332 A6 1.95212 -0.00006 -0.00078 0.00117 0.00039 1.95251 A7 1.84780 -0.00023 -0.00434 0.00676 0.00241 1.85022 A8 1.90768 0.00009 0.00185 -0.00293 -0.00108 1.90660 A9 2.24453 -0.00011 -0.00183 0.00289 0.00106 2.24559 A10 2.13054 0.00002 -0.00004 0.00009 0.00005 2.13059 A11 2.13344 0.00001 0.00003 -0.00004 -0.00001 2.13343 A12 1.91508 0.00009 0.00161 -0.00255 -0.00093 1.91414 A13 2.23440 -0.00010 -0.00167 0.00264 0.00097 2.23537 A14 2.03168 -0.00007 -0.00010 0.00009 -0.00001 2.03166 A15 2.11953 0.00006 0.00005 0.00000 0.00005 2.11959 A16 2.13197 0.00001 0.00005 -0.00009 -0.00004 2.13193 A17 2.12268 0.00006 0.00009 -0.00008 0.00001 2.12269 A18 2.08339 -0.00004 -0.00012 0.00014 0.00002 2.08340 A19 2.07711 -0.00002 0.00003 -0.00005 -0.00003 2.07709 A20 2.11189 0.00005 0.00008 -0.00010 -0.00001 2.11188 A21 2.07794 -0.00002 0.00003 -0.00007 -0.00004 2.07790 A22 2.09336 -0.00003 -0.00012 0.00017 0.00005 2.09340 A23 2.03613 -0.00007 -0.00007 0.00004 -0.00003 2.03610 A24 2.14705 0.00005 0.00012 -0.00013 -0.00001 2.14704 A25 2.10000 0.00002 -0.00005 0.00009 0.00004 2.10004 A26 2.18174 0.00018 0.00045 0.00015 0.00045 2.18218 A27 1.99815 0.00009 0.00021 0.00060 0.00065 1.99880 A28 2.10176 -0.00004 0.00025 0.00033 0.00043 2.10219 A29 1.84747 -0.00027 -0.00396 0.00604 0.00208 1.84955 D1 0.24051 -0.00004 0.00448 -0.00884 -0.00436 0.23615 D2 2.31028 -0.00004 0.00614 -0.01141 -0.00527 2.30501 D3 -1.82397 -0.00019 0.00373 -0.00787 -0.00415 -1.82812 D4 -0.23656 0.00004 -0.00433 0.00856 0.00423 -0.23233 D5 -2.30952 0.00002 -0.00558 0.01046 0.00488 -2.30464 D6 1.83452 0.00020 -0.00436 0.00887 0.00451 1.83903 D7 -0.15501 0.00006 -0.00268 0.00547 0.00278 -0.15222 D8 3.01812 0.00002 -0.00196 0.00383 0.00187 3.01999 D9 -3.11159 -0.00001 0.00145 -0.00266 -0.00121 -3.11280 D10 0.00704 -0.00001 0.00036 -0.00066 -0.00029 0.00675 D11 0.00093 0.00002 0.00074 -0.00109 -0.00035 0.00058 D12 3.11955 0.00002 -0.00035 0.00092 0.00057 3.12012 D13 3.10961 0.00006 -0.00134 0.00285 0.00151 3.11112 D14 -0.02850 -0.00001 -0.00056 0.00086 0.00030 -0.02821 D15 0.00314 0.00001 -0.00055 0.00106 0.00051 0.00365 D16 -3.13498 -0.00005 0.00022 -0.00092 -0.00070 -3.13568 D17 -0.00394 0.00001 -0.00013 0.00043 0.00031 -0.00363 D18 3.13724 -0.00001 0.00041 -0.00067 -0.00025 3.13699 D19 -3.11809 0.00001 0.00111 -0.00188 -0.00077 -3.11885 D20 0.02309 -0.00001 0.00166 -0.00298 -0.00132 0.02177 D21 0.14331 -0.00005 0.00220 -0.00458 -0.00238 0.14093 D22 -3.02294 -0.00005 0.00106 -0.00248 -0.00141 -3.02435 D23 0.00290 -0.00007 -0.00062 0.00015 -0.00047 0.00243 D24 -3.13620 -0.00001 0.00028 -0.00058 -0.00030 -3.13650 D25 -3.13827 -0.00005 -0.00116 0.00126 0.00009 -3.13818 D26 0.00581 0.00001 -0.00026 0.00053 0.00027 0.00608 D27 0.00111 0.00011 0.00080 -0.00012 0.00067 0.00178 D28 3.14132 0.00016 0.00002 0.00185 0.00187 -3.13999 D29 3.14022 0.00005 -0.00010 0.00060 0.00050 3.14072 D30 -0.00275 0.00010 -0.00088 0.00258 0.00170 -0.00105 D31 -0.00410 -0.00007 -0.00019 -0.00047 -0.00067 -0.00477 D32 3.13411 -0.00001 -0.00094 0.00145 0.00051 3.13462 D33 3.13888 -0.00012 0.00059 -0.00247 -0.00188 3.13701 D34 -0.00609 -0.00006 -0.00016 -0.00054 -0.00070 -0.00679 D35 3.10878 0.00228 0.02346 0.00874 0.03220 3.14098 D36 0.02692 -0.00227 -0.02098 -0.01213 -0.03311 -0.00619 D37 -0.03418 0.00233 0.02269 0.01070 0.03339 -0.00079 D38 -3.11603 -0.00222 -0.02175 -0.01018 -0.03193 3.13523 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.036441 0.001800 NO RMS Displacement 0.007156 0.001200 NO Predicted change in Energy=-1.483443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005796 -0.002305 0.005882 2 8 0 -0.000764 0.014926 1.434769 3 6 0 1.317451 0.003799 1.819751 4 6 0 2.120901 -0.218927 0.701690 5 6 0 3.491784 -0.314389 0.789575 6 6 0 4.044699 -0.171274 2.066309 7 6 0 3.246317 0.053037 3.188275 8 6 0 1.842194 0.142180 3.075329 9 1 0 1.233214 0.309947 3.953443 10 6 0 3.888342 0.197292 4.505541 11 8 0 3.301770 0.394519 5.547319 12 1 0 4.994401 0.105495 4.491482 13 1 0 5.119908 -0.233242 2.190079 14 1 0 4.102286 -0.491570 -0.085490 15 8 0 1.338071 -0.344323 -0.408894 16 1 0 -0.687383 -0.758339 -0.352925 17 1 0 -0.242429 0.991162 -0.375229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429006 0.000000 3 C 2.238437 1.373327 0.000000 4 C 2.237129 2.256891 1.394704 0.000000 5 C 3.586598 3.566878 2.426979 1.377010 0.000000 6 C 4.537251 4.098693 2.743961 2.359121 1.398658 7 C 4.542209 3.690497 2.365545 2.742923 2.439060 8 C 3.579768 2.470653 1.367838 2.417073 2.855569 9 H 4.145757 2.820188 2.157189 3.411978 3.937130 10 C 5.946506 4.958633 3.722954 4.215017 3.771933 11 O 6.459755 5.288089 4.240866 5.025026 4.814019 12 H 6.709576 5.856908 4.546256 4.767051 4.017247 13 H 5.565806 5.182023 3.827794 3.348066 2.149136 14 H 4.126616 4.404855 3.410372 2.149388 1.081594 15 O 1.436653 2.306650 2.255765 1.364531 2.464895 16 H 1.086659 2.065245 3.052989 3.047891 4.355208 17 H 1.092629 2.070636 2.868109 2.865205 4.123782 6 7 8 9 10 6 C 0.000000 7 C 1.395184 0.000000 8 C 2.442827 1.411476 0.000000 9 H 3.420131 2.168887 1.081705 0.000000 10 C 2.471871 1.472480 2.497051 2.714260 0.000000 11 O 3.604095 2.384277 2.881800 2.612760 1.211721 12 H 2.619161 2.181032 3.455900 3.804972 1.109950 13 H 1.084082 2.142124 3.415848 4.302429 2.657721 14 H 2.176268 3.427363 3.937059 5.018664 4.647351 15 O 3.671841 4.091323 3.553961 4.412375 5.563174 16 H 5.346956 5.354664 4.354610 4.834743 6.742047 17 H 5.068711 5.074444 4.119803 4.623741 6.443246 11 12 13 14 15 11 O 0.000000 12 H 2.015769 0.000000 13 H 3.869208 2.329582 0.000000 14 H 5.757996 4.701174 2.506094 0.000000 15 O 6.314941 6.130643 4.590130 2.786962 0.000000 16 H 7.214937 7.516460 6.361386 4.804541 2.068092 17 H 6.927763 7.203726 6.069154 4.599890 2.069452 16 17 16 H 0.000000 17 H 1.805335 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910276 -0.684929 0.107561 2 8 0 -1.735539 -1.477668 -0.075785 3 6 0 -0.677210 -0.603973 -0.024574 4 6 0 -1.161051 0.704095 -0.017226 5 6 0 -0.323478 1.796992 -0.003021 6 6 0 1.049144 1.528617 0.008295 7 6 0 1.539161 0.222330 0.002409 8 6 0 0.661812 -0.883170 -0.017449 9 1 0 1.053745 -1.891315 -0.028342 10 6 0 2.995405 0.004761 0.017025 11 8 0 3.536755 -1.079305 0.014279 12 1 0 3.600189 0.935433 0.025791 13 1 0 1.752112 2.353728 0.024496 14 1 0 -0.712669 2.806138 -0.001705 15 8 0 -2.524995 0.689574 -0.054527 16 1 0 -3.646349 -0.943295 -0.648925 17 1 0 -3.297839 -0.829838 1.118815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8842127 0.7501853 0.5981342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8710650056 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.00D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.63D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000021 0.000032 0.000072 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.267983164 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001831667 -0.000176761 0.001477782 2 8 -0.000333221 0.000320873 0.001210309 3 6 -0.000399707 -0.000120983 -0.000202813 4 6 -0.000393426 -0.000014985 -0.000413654 5 6 -0.000135213 -0.000095496 -0.000274075 6 6 -0.000092563 0.000017729 0.000094805 7 6 0.000122353 0.000160959 -0.000137990 8 6 -0.000345991 0.000081988 -0.000068429 9 1 0.000017598 -0.000011746 0.000027656 10 6 -0.000105868 -0.000603666 0.000103591 11 8 0.000026981 0.000208303 -0.000026688 12 1 0.000002054 0.000197284 -0.000057331 13 1 -0.000005532 0.000006770 -0.000023578 14 1 0.000030035 0.000006734 0.000010013 15 8 0.001252522 -0.000104859 -0.000646412 16 1 -0.000969798 -0.001054516 -0.000504162 17 1 -0.000501892 0.001182371 -0.000569024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831667 RMS 0.000539723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001518501 RMS 0.000328188 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.30D-04 DEPred=-1.48D-04 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 2.5227D-01 2.0035D-01 Trust test= 8.74D-01 RLast= 6.68D-02 DXMaxT set to 2.00D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.01021 0.01133 0.01781 0.02044 0.02109 Eigenvalues --- 0.02130 0.02205 0.02240 0.02247 0.02290 Eigenvalues --- 0.02358 0.07524 0.07578 0.10066 0.11574 Eigenvalues --- 0.11844 0.15997 0.16000 0.16001 0.16008 Eigenvalues --- 0.22000 0.22429 0.23501 0.24568 0.24869 Eigenvalues --- 0.24999 0.30153 0.31153 0.32371 0.32605 Eigenvalues --- 0.35128 0.35480 0.35500 0.35778 0.35804 Eigenvalues --- 0.37612 0.41114 0.42142 0.45093 0.46034 Eigenvalues --- 0.47850 0.48606 0.50436 0.54831 0.99113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.61462286D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03093 0.06398 -0.09492 Iteration 1 RMS(Cart)= 0.00132939 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70043 0.00044 -0.00032 0.00174 0.00142 2.70185 R2 2.71488 0.00059 -0.00020 0.00168 0.00148 2.71636 R3 2.05349 0.00152 -0.00018 0.00412 0.00394 2.05743 R4 2.06477 0.00139 -0.00027 0.00401 0.00374 2.06851 R5 2.59521 -0.00057 0.00021 -0.00094 -0.00073 2.59448 R6 2.63561 0.00055 -0.00007 0.00077 0.00070 2.63631 R7 2.58484 -0.00023 0.00001 -0.00026 -0.00025 2.58459 R8 2.60217 -0.00019 0.00001 -0.00022 -0.00021 2.60196 R9 2.57859 -0.00068 0.00022 -0.00108 -0.00086 2.57773 R10 2.64308 0.00001 0.00001 -0.00001 -0.00000 2.64308 R11 2.04392 0.00001 -0.00000 0.00001 0.00001 2.04393 R12 2.63651 -0.00003 -0.00000 -0.00007 -0.00007 2.63645 R13 2.04862 -0.00001 0.00000 -0.00001 -0.00001 2.04861 R14 2.66730 0.00002 0.00001 0.00002 0.00003 2.66733 R15 2.78258 -0.00004 0.00001 -0.00007 -0.00006 2.78252 R16 2.04413 0.00001 -0.00000 0.00002 0.00002 2.04415 R17 2.28982 -0.00000 -0.00000 0.00001 0.00000 2.28983 R18 2.09750 -0.00001 -0.00000 -0.00002 -0.00002 2.09748 A1 1.87110 0.00082 -0.00059 0.00283 0.00224 1.87335 A2 1.91307 -0.00021 0.00011 -0.00071 -0.00061 1.91246 A3 1.91428 -0.00015 0.00026 -0.00026 0.00001 1.91428 A4 1.90773 -0.00021 -0.00000 -0.00056 -0.00057 1.90716 A5 1.90332 -0.00011 0.00006 0.00022 0.00028 1.90360 A6 1.95251 -0.00010 0.00013 -0.00133 -0.00120 1.95131 A7 1.85022 -0.00082 0.00074 -0.00274 -0.00200 1.84822 A8 1.90660 0.00042 -0.00032 0.00155 0.00123 1.90783 A9 2.24559 -0.00043 0.00031 -0.00158 -0.00127 2.24432 A10 2.13059 0.00001 0.00001 0.00004 0.00004 2.13064 A11 2.13343 0.00000 -0.00001 0.00006 0.00005 2.13348 A12 1.91414 0.00040 -0.00028 0.00140 0.00113 1.91527 A13 2.23537 -0.00040 0.00029 -0.00147 -0.00119 2.23418 A14 2.03166 -0.00009 0.00001 -0.00022 -0.00021 2.03146 A15 2.11959 0.00008 -0.00001 0.00021 0.00021 2.11979 A16 2.13193 0.00001 -0.00001 0.00001 0.00000 2.13194 A17 2.12269 0.00008 -0.00001 0.00017 0.00016 2.12285 A18 2.08340 -0.00006 0.00002 -0.00018 -0.00016 2.08324 A19 2.07709 -0.00002 -0.00001 0.00001 0.00000 2.07709 A20 2.11188 0.00009 -0.00001 0.00017 0.00016 2.11204 A21 2.07790 -0.00002 -0.00001 -0.00001 -0.00001 2.07789 A22 2.09340 -0.00007 0.00002 -0.00017 -0.00015 2.09326 A23 2.03610 -0.00009 0.00001 -0.00021 -0.00020 2.03590 A24 2.14704 0.00007 -0.00002 0.00023 0.00021 2.14725 A25 2.10004 0.00001 0.00001 -0.00002 -0.00002 2.10003 A26 2.18218 0.00004 -0.00006 0.00019 0.00017 2.18235 A27 1.99880 -0.00005 -0.00001 -0.00020 -0.00017 1.99863 A28 2.10219 0.00001 -0.00003 0.00001 0.00002 2.10221 A29 1.84955 -0.00080 0.00067 -0.00258 -0.00191 1.84764 D1 0.23615 -0.00003 -0.00082 -0.00164 -0.00246 0.23369 D2 2.30501 0.00007 -0.00111 -0.00108 -0.00218 2.30282 D3 -1.82812 -0.00029 -0.00070 -0.00338 -0.00408 -1.83220 D4 -0.23233 0.00002 0.00080 0.00158 0.00238 -0.22995 D5 -2.30464 -0.00007 0.00101 0.00113 0.00213 -2.30251 D6 1.83903 0.00025 0.00081 0.00299 0.00380 1.84283 D7 -0.15222 0.00007 0.00050 0.00126 0.00176 -0.15047 D8 3.01999 0.00006 0.00036 0.00102 0.00138 3.02137 D9 -3.11280 0.00001 -0.00026 0.00058 0.00032 -3.11248 D10 0.00675 0.00000 -0.00006 -0.00004 -0.00011 0.00664 D11 0.00058 0.00002 -0.00012 0.00077 0.00064 0.00122 D12 3.12012 0.00001 0.00007 0.00014 0.00021 3.12034 D13 3.11112 -0.00001 0.00025 -0.00065 -0.00040 3.11072 D14 -0.02821 0.00002 0.00010 0.00040 0.00050 -0.02771 D15 0.00365 -0.00003 0.00010 -0.00094 -0.00084 0.00281 D16 -3.13568 0.00000 -0.00006 0.00011 0.00006 -3.13562 D17 -0.00363 0.00000 0.00003 -0.00013 -0.00010 -0.00373 D18 3.13699 0.00000 -0.00007 0.00004 -0.00003 3.13696 D19 -3.11885 0.00000 -0.00019 0.00057 0.00038 -3.11848 D20 0.02177 0.00000 -0.00030 0.00074 0.00045 0.02221 D21 0.14093 -0.00008 -0.00041 -0.00115 -0.00156 0.13937 D22 -3.02435 -0.00008 -0.00021 -0.00179 -0.00200 -3.02635 D23 0.00243 -0.00001 0.00008 -0.00027 -0.00019 0.00225 D24 -3.13650 -0.00001 -0.00005 -0.00008 -0.00013 -3.13663 D25 -3.13818 -0.00001 0.00018 -0.00044 -0.00026 -3.13844 D26 0.00608 -0.00001 0.00005 -0.00025 -0.00020 0.00587 D27 0.00178 -0.00001 -0.00010 0.00006 -0.00004 0.00174 D28 -3.13999 -0.00002 0.00006 -0.00065 -0.00059 -3.14058 D29 3.14072 -0.00001 0.00003 -0.00012 -0.00009 3.14063 D30 -0.00105 -0.00002 0.00019 -0.00083 -0.00065 -0.00170 D31 -0.00477 0.00003 0.00001 0.00053 0.00054 -0.00423 D32 3.13462 -0.00001 0.00016 -0.00049 -0.00033 3.13430 D33 3.13701 0.00004 -0.00015 0.00125 0.00110 3.13811 D34 -0.00679 0.00001 0.00000 0.00023 0.00024 -0.00655 D35 3.14098 -0.00019 -0.00261 0.00044 -0.00217 3.13881 D36 -0.00619 0.00020 0.00220 0.00061 0.00281 -0.00338 D37 -0.00079 -0.00020 -0.00245 -0.00027 -0.00272 -0.00351 D38 3.13523 0.00019 0.00235 -0.00009 0.00226 3.13749 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.006189 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-1.307557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006885 -0.002592 0.006745 2 8 0 -0.000870 0.016571 1.436353 3 6 0 1.317404 0.004743 1.819724 4 6 0 2.121108 -0.217889 0.701361 5 6 0 3.491823 -0.314066 0.789305 6 6 0 4.044447 -0.171693 2.066246 7 6 0 3.246074 0.052791 3.188138 8 6 0 1.842001 0.142984 3.075233 9 1 0 1.233134 0.310585 3.953470 10 6 0 3.887950 0.195447 4.505615 11 8 0 3.301708 0.394787 5.547180 12 1 0 4.994118 0.105164 4.491144 13 1 0 5.119596 -0.234367 2.190140 14 1 0 4.102494 -0.491144 -0.085672 15 8 0 1.339847 -0.343070 -0.409795 16 1 0 -0.686505 -0.761614 -0.351667 17 1 0 -0.244657 0.991352 -0.376613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429757 0.000000 3 C 2.237053 1.372938 0.000000 4 C 2.235795 2.257869 1.395077 0.000000 5 C 3.585277 3.567478 2.427242 1.376897 0.000000 6 C 4.535642 4.098390 2.743842 2.358873 1.398657 7 C 4.540559 3.689541 2.365298 2.742787 2.439135 8 C 3.578332 2.469429 1.367705 2.417312 2.855920 9 H 4.144684 2.818704 2.157201 3.412330 3.937488 10 C 5.944890 4.957347 3.722645 4.214847 3.771934 11 O 6.458342 5.286679 4.240699 5.025053 4.814145 12 H 6.707752 5.855724 4.545855 4.766656 4.016996 13 H 5.564238 5.181731 3.827668 3.347785 2.149031 14 H 4.125680 4.405897 3.410742 2.149414 1.081601 15 O 1.437434 2.309789 2.256598 1.364077 2.463673 16 H 1.088744 2.067046 3.052522 3.047489 4.354370 17 H 1.094606 2.072794 2.870074 2.867252 4.126108 6 7 8 9 10 6 C 0.000000 7 C 1.395147 0.000000 8 C 2.442918 1.411490 0.000000 9 H 3.420189 2.168899 1.081716 0.000000 10 C 2.471802 1.472447 2.496929 2.714070 0.000000 11 O 3.604089 2.384352 2.881783 2.612662 1.211723 12 H 2.618903 2.180877 3.455731 3.804773 1.109940 13 H 1.084076 2.142088 3.415905 4.302429 2.657652 14 H 2.176274 3.427412 3.937419 5.019031 4.647295 15 O 3.670833 4.090909 3.554410 4.413246 5.562742 16 H 5.345673 5.353378 4.353766 4.834131 6.740533 17 H 5.071159 5.076766 4.121785 4.625682 6.445779 11 12 13 14 15 11 O 0.000000 12 H 2.015774 0.000000 13 H 3.869142 2.329301 0.000000 14 H 5.758051 4.700832 2.505943 0.000000 15 O 6.314973 6.129749 4.588898 2.785535 0.000000 16 H 7.213841 7.514891 6.359998 4.804000 2.069941 17 H 6.929929 7.205911 6.071723 4.602192 2.071820 16 17 16 H 0.000000 17 H 1.807966 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909003 -0.685136 0.106198 2 8 0 -1.734012 -1.479277 -0.075301 3 6 0 -0.677216 -0.604333 -0.024188 4 6 0 -1.161429 0.703994 -0.016601 5 6 0 -0.324178 1.797002 -0.002778 6 6 0 1.048456 1.528667 0.008017 7 6 0 1.538699 0.222504 0.002234 8 6 0 0.661714 -0.883314 -0.016947 9 1 0 1.054011 -1.891327 -0.028070 10 6 0 2.994968 0.005237 0.015522 11 8 0 3.536693 -1.078648 0.014881 12 1 0 3.599380 0.936120 0.026119 13 1 0 1.751270 2.353909 0.023777 14 1 0 -0.713402 2.806141 -0.001299 15 8 0 -2.524935 0.690770 -0.053779 16 1 0 -3.644844 -0.943483 -0.653510 17 1 0 -3.300448 -0.831839 1.117836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8826421 0.7504533 0.5982325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8507160814 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.99D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.62D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000016 0.000011 -0.000094 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.267998391 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196563 -0.000140008 0.000308029 2 8 0.000036438 0.000235338 0.000108854 3 6 -0.000078641 -0.000092666 -0.000013274 4 6 -0.000114585 -0.000075637 -0.000112434 5 6 -0.000067784 -0.000036676 -0.000086469 6 6 -0.000018215 0.000017718 0.000084035 7 6 0.000091126 0.000007173 -0.000034820 8 6 -0.000131975 -0.000001804 -0.000044139 9 1 0.000009440 -0.000005336 0.000005466 10 6 -0.000007123 -0.000020977 0.000008358 11 8 -0.000004983 0.000005141 -0.000007175 12 1 -0.000001534 0.000004499 -0.000012638 13 1 0.000000652 -0.000001706 -0.000001795 14 1 0.000006608 0.000002331 0.000007908 15 8 0.000299309 0.000163057 -0.000057666 16 1 -0.000106512 -0.000107621 -0.000070392 17 1 -0.000108784 0.000047175 -0.000081850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308029 RMS 0.000097763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192908 RMS 0.000052976 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.52D-05 DEPred=-1.31D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 3.3695D-01 3.6723D-02 Trust test= 1.16D+00 RLast= 1.22D-02 DXMaxT set to 2.00D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00739 0.01133 0.01779 0.02044 0.02109 Eigenvalues --- 0.02130 0.02202 0.02239 0.02246 0.02290 Eigenvalues --- 0.02357 0.07540 0.07603 0.09938 0.11589 Eigenvalues --- 0.11860 0.15995 0.16000 0.16001 0.16005 Eigenvalues --- 0.22003 0.22426 0.23497 0.24571 0.24872 Eigenvalues --- 0.24999 0.29891 0.31566 0.32601 0.34092 Eigenvalues --- 0.35444 0.35495 0.35717 0.35789 0.35867 Eigenvalues --- 0.37347 0.41296 0.42125 0.44950 0.46272 Eigenvalues --- 0.47863 0.48597 0.50420 0.53505 0.99113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.29246592D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.18156 -0.20481 -0.61363 Iteration 1 RMS(Cart)= 0.00552854 RMS(Int)= 0.00003936 Iteration 2 RMS(Cart)= 0.00003561 RMS(Int)= 0.00002687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70185 -0.00001 -0.00040 -0.00020 -0.00061 2.70124 R2 2.71636 0.00011 0.00088 -0.00042 0.00045 2.71681 R3 2.05743 0.00017 0.00589 -0.00459 0.00130 2.05873 R4 2.06851 0.00010 0.00468 -0.00411 0.00056 2.06907 R5 2.59448 -0.00014 0.00030 -0.00060 -0.00029 2.59418 R6 2.63631 0.00007 0.00096 -0.00067 0.00030 2.63661 R7 2.58459 -0.00007 -0.00048 0.00015 -0.00033 2.58426 R8 2.60196 -0.00005 -0.00042 0.00017 -0.00025 2.60171 R9 2.57773 -0.00019 0.00019 -0.00067 -0.00049 2.57725 R10 2.64308 0.00004 0.00010 0.00014 0.00025 2.64333 R11 2.04393 -0.00000 0.00002 -0.00004 -0.00002 2.04391 R12 2.63645 -0.00005 -0.00016 -0.00013 -0.00029 2.63616 R13 2.04861 0.00000 -0.00002 0.00002 0.00000 2.04861 R14 2.66733 0.00005 0.00010 0.00017 0.00027 2.66760 R15 2.78252 -0.00002 -0.00004 -0.00006 -0.00010 2.78242 R16 2.04415 -0.00000 0.00004 -0.00005 -0.00001 2.04414 R17 2.28983 -0.00000 0.00001 -0.00001 -0.00001 2.28982 R18 2.09748 -0.00000 -0.00004 0.00003 -0.00001 2.09747 A1 1.87335 0.00011 -0.00009 0.00136 0.00121 1.87456 A2 1.91246 0.00001 -0.00044 0.00084 0.00041 1.91287 A3 1.91428 -0.00003 0.00221 -0.00193 0.00029 1.91457 A4 1.90716 -0.00001 -0.00129 0.00113 -0.00015 1.90701 A5 1.90360 -0.00002 0.00097 -0.00098 0.00001 1.90361 A6 1.95131 -0.00006 -0.00131 -0.00035 -0.00166 1.94965 A7 1.84822 -0.00010 0.00229 -0.00090 0.00133 1.84955 A8 1.90783 0.00006 -0.00025 0.00059 0.00031 1.90814 A9 2.24432 -0.00007 0.00015 -0.00056 -0.00039 2.24393 A10 2.13064 0.00001 0.00017 -0.00004 0.00013 2.13076 A11 2.13348 -0.00000 0.00006 -0.00010 -0.00004 2.13344 A12 1.91527 0.00006 -0.00011 0.00055 0.00042 1.91569 A13 2.23418 -0.00006 0.00007 -0.00044 -0.00035 2.23383 A14 2.03146 -0.00001 -0.00033 0.00027 -0.00006 2.03139 A15 2.11979 0.00002 0.00041 -0.00021 0.00020 2.11999 A16 2.13194 -0.00000 -0.00008 -0.00006 -0.00014 2.13180 A17 2.12285 0.00001 0.00023 -0.00019 0.00005 2.12290 A18 2.08324 -0.00001 -0.00019 0.00015 -0.00004 2.08320 A19 2.07709 -0.00000 -0.00004 0.00004 -0.00001 2.07708 A20 2.11204 0.00001 0.00023 -0.00018 0.00004 2.11208 A21 2.07789 -0.00000 -0.00009 0.00008 -0.00001 2.07788 A22 2.09326 -0.00001 -0.00014 0.00011 -0.00003 2.09323 A23 2.03590 -0.00002 -0.00035 0.00024 -0.00012 2.03578 A24 2.14725 0.00002 0.00030 -0.00009 0.00021 2.14746 A25 2.10003 -0.00000 0.00005 -0.00014 -0.00009 2.09994 A26 2.18235 -0.00000 0.00025 -0.00021 -0.00008 2.18227 A27 1.99863 -0.00001 -0.00002 0.00002 -0.00013 1.99849 A28 2.10221 0.00001 0.00014 0.00019 0.00021 2.10242 A29 1.84764 -0.00011 0.00181 -0.00075 0.00100 1.84865 D1 0.23369 -0.00009 -0.01294 -0.00284 -0.01577 0.21791 D2 2.30282 -0.00002 -0.01478 -0.00024 -0.01503 2.28779 D3 -1.83220 -0.00011 -0.01526 -0.00139 -0.01664 -1.84884 D4 -0.22995 0.00009 0.01251 0.00318 0.01568 -0.21427 D5 -2.30251 0.00001 0.01380 0.00078 0.01458 -2.28792 D6 1.84283 0.00010 0.01562 0.00111 0.01672 1.85955 D7 -0.15047 0.00006 0.00845 0.00152 0.00999 -0.14048 D8 3.02137 0.00005 0.00622 0.00178 0.00802 3.02939 D9 -3.11248 -0.00000 -0.00179 0.00018 -0.00160 -3.11408 D10 0.00664 -0.00000 -0.00082 0.00060 -0.00021 0.00643 D11 0.00122 0.00000 0.00027 -0.00007 0.00020 0.00142 D12 3.12034 0.00001 0.00124 0.00034 0.00159 3.12193 D13 3.11072 0.00001 0.00177 -0.00004 0.00173 3.11245 D14 -0.02771 0.00001 0.00179 -0.00008 0.00172 -0.02599 D15 0.00281 -0.00000 -0.00071 0.00025 -0.00046 0.00235 D16 -3.13562 -0.00000 -0.00068 0.00021 -0.00047 -3.13609 D17 -0.00373 -0.00000 0.00018 -0.00000 0.00017 -0.00356 D18 3.13696 0.00000 -0.00068 0.00080 0.00012 3.13708 D19 -3.11848 -0.00001 -0.00098 -0.00052 -0.00150 -3.11998 D20 0.02221 -0.00001 -0.00183 0.00029 -0.00155 0.02066 D21 0.13937 -0.00006 -0.00725 -0.00241 -0.00967 0.12970 D22 -3.02635 -0.00006 -0.00621 -0.00196 -0.00817 -3.03452 D23 0.00225 -0.00000 -0.00015 -0.00011 -0.00026 0.00199 D24 -3.13663 -0.00000 -0.00079 0.00038 -0.00041 -3.13704 D25 -3.13844 -0.00000 0.00072 -0.00092 -0.00021 -3.13865 D26 0.00587 -0.00000 0.00007 -0.00043 -0.00036 0.00551 D27 0.00174 0.00000 -0.00031 0.00030 -0.00001 0.00174 D28 -3.14058 -0.00000 0.00033 -0.00031 0.00002 -3.14056 D29 3.14063 0.00000 0.00033 -0.00019 0.00014 3.14077 D30 -0.00170 -0.00000 0.00097 -0.00080 0.00017 -0.00153 D31 -0.00423 0.00000 0.00073 -0.00036 0.00037 -0.00386 D32 3.13430 -0.00000 0.00070 -0.00033 0.00038 3.13467 D33 3.13811 0.00001 0.00008 0.00026 0.00034 3.13844 D34 -0.00655 0.00000 0.00005 0.00029 0.00035 -0.00621 D35 3.13881 -0.00000 -0.00127 0.00088 -0.00039 3.13842 D36 -0.00338 0.00001 -0.00066 0.00068 0.00002 -0.00335 D37 -0.00351 -0.00001 -0.00063 0.00027 -0.00036 -0.00387 D38 3.13749 0.00000 -0.00002 0.00008 0.00005 3.13754 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.022378 0.001800 NO RMS Displacement 0.005527 0.001200 NO Predicted change in Energy=-2.139484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006152 -0.004070 0.006712 2 8 0 0.000221 0.026144 1.435816 3 6 0 1.318200 0.009342 1.819458 4 6 0 2.121921 -0.213810 0.701016 5 6 0 3.492290 -0.312653 0.789339 6 6 0 4.044691 -0.172689 2.066785 7 6 0 3.246433 0.052355 3.188458 8 6 0 1.842454 0.145661 3.075130 9 1 0 1.233738 0.314033 3.953318 10 6 0 3.888075 0.192370 4.506272 11 8 0 3.301803 0.392308 5.547701 12 1 0 4.994047 0.099779 4.491991 13 1 0 5.119646 -0.237899 2.191073 14 1 0 4.103108 -0.489967 -0.085473 15 8 0 1.341500 -0.334777 -0.410881 16 1 0 -0.681220 -0.772437 -0.345419 17 1 0 -0.256499 0.984298 -0.384388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429435 0.000000 3 C 2.237789 1.372783 0.000000 4 C 2.236633 2.258123 1.395234 0.000000 5 C 3.586208 3.567529 2.427240 1.376765 0.000000 6 C 4.536754 4.098219 2.743732 2.358827 1.398787 7 C 4.541598 3.689219 2.365184 2.742761 2.439149 8 C 3.579052 2.468898 1.367529 2.417382 2.856020 9 H 4.145341 2.818202 2.157157 3.412471 3.937582 10 C 5.945919 4.956888 3.722462 4.214766 3.771907 11 O 6.459178 5.286031 4.240417 5.024923 4.814069 12 H 6.708771 5.855248 4.545598 4.766438 4.016840 13 H 5.565422 5.181568 3.827560 3.347716 2.149124 14 H 4.126699 4.406174 3.410834 2.149402 1.081589 15 O 1.437674 2.310754 2.256851 1.363820 2.463111 16 H 1.089433 2.067581 3.048861 3.043795 4.349398 17 H 1.094905 2.072946 2.878742 2.875838 4.136803 6 7 8 9 10 6 C 0.000000 7 C 1.394995 0.000000 8 C 2.442940 1.411633 0.000000 9 H 3.420141 2.168969 1.081711 0.000000 10 C 2.471617 1.472393 2.496981 2.714049 0.000000 11 O 3.603870 2.384252 2.881691 2.612485 1.211719 12 H 2.618613 2.180734 3.455740 3.804733 1.109933 13 H 1.084079 2.141950 3.415942 4.302373 2.657451 14 H 2.176303 3.427336 3.937511 5.019117 4.647144 15 O 3.670470 4.090707 3.554441 4.413480 5.562492 16 H 5.339725 5.347432 4.348792 4.829764 6.734108 17 H 5.084005 5.089625 4.132454 4.635273 6.459350 11 12 13 14 15 11 O 0.000000 12 H 2.015883 0.000000 13 H 3.868936 2.328953 0.000000 14 H 5.757877 4.700505 2.505903 0.000000 15 O 6.314756 6.129281 4.588457 2.785041 0.000000 16 H 7.207633 7.507992 6.353705 4.799703 2.070562 17 H 6.942740 7.220088 6.085203 4.611831 2.072260 16 17 16 H 0.000000 17 H 1.807768 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910028 -0.685450 0.098869 2 8 0 -1.733538 -1.479469 -0.070514 3 6 0 -0.677012 -0.604263 -0.022563 4 6 0 -1.161234 0.704230 -0.015312 5 6 0 -0.323982 1.797083 -0.002539 6 6 0 1.048753 1.528553 0.007325 7 6 0 1.538834 0.222489 0.001978 8 6 0 0.661704 -0.883420 -0.015785 9 1 0 1.054041 -1.891419 -0.026230 10 6 0 2.995045 0.005138 0.014261 11 8 0 3.536606 -1.078825 0.014263 12 1 0 3.599403 0.936058 0.023821 13 1 0 1.751654 2.353747 0.021855 14 1 0 -0.712936 2.806315 -0.001194 15 8 0 -2.524558 0.691578 -0.049840 16 1 0 -3.636999 -0.940387 -0.671446 17 1 0 -3.315721 -0.836745 1.104522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8826275 0.7504382 0.5981598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8354619023 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.98D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.57D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000065 0.000031 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.268005801 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202565 -0.000000859 -0.000252470 2 8 0.000093561 0.000136279 0.000174558 3 6 -0.000025372 -0.000080347 -0.000160709 4 6 -0.000191088 -0.000032904 0.000004661 5 6 0.000041028 -0.000028493 0.000019135 6 6 0.000005328 0.000002241 -0.000011716 7 6 0.000017837 0.000007647 0.000015496 8 6 0.000000878 -0.000013064 0.000027703 9 1 -0.000000190 -0.000002815 -0.000002935 10 6 -0.000021632 0.000020047 -0.000036140 11 8 0.000006854 -0.000009330 0.000031215 12 1 0.000004314 -0.000004542 0.000013987 13 1 0.000000040 -0.000001398 -0.000004887 14 1 -0.000005628 0.000005398 -0.000005548 15 8 0.000145274 0.000108454 0.000060545 16 1 0.000116725 0.000054269 0.000073278 17 1 0.000014634 -0.000160582 0.000053828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252470 RMS 0.000080285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167317 RMS 0.000038150 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.41D-06 DEPred=-2.14D-06 R= 3.46D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 3.3695D-01 1.2880D-01 Trust test= 3.46D+00 RLast= 4.29D-02 DXMaxT set to 2.00D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00177 0.01133 0.01778 0.02044 0.02108 Eigenvalues --- 0.02130 0.02200 0.02239 0.02246 0.02291 Eigenvalues --- 0.02357 0.07529 0.07582 0.10117 0.11613 Eigenvalues --- 0.11871 0.15999 0.16001 0.16001 0.16032 Eigenvalues --- 0.22017 0.22444 0.23513 0.24578 0.24887 Eigenvalues --- 0.25001 0.29548 0.31524 0.32601 0.33815 Eigenvalues --- 0.35470 0.35497 0.35777 0.35803 0.37081 Eigenvalues --- 0.40449 0.41821 0.43319 0.45586 0.46924 Eigenvalues --- 0.47935 0.48977 0.51704 0.54365 0.99130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.01783204D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66914 -1.60106 0.03549 -0.02506 -0.07851 Iteration 1 RMS(Cart)= 0.00974151 RMS(Int)= 0.00009916 Iteration 2 RMS(Cart)= 0.00011115 RMS(Int)= 0.00004223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70124 0.00012 -0.00133 0.00101 -0.00034 2.70090 R2 2.71681 0.00004 0.00059 0.00002 0.00059 2.71740 R3 2.05873 -0.00014 0.00219 -0.00131 0.00088 2.05961 R4 2.06907 -0.00017 0.00084 -0.00119 -0.00035 2.06872 R5 2.59418 -0.00009 -0.00032 -0.00022 -0.00052 2.59366 R6 2.63661 -0.00009 0.00049 -0.00056 -0.00006 2.63656 R7 2.58426 0.00004 -0.00057 0.00032 -0.00026 2.58400 R8 2.60171 0.00004 -0.00043 0.00030 -0.00014 2.60157 R9 2.57725 -0.00010 -0.00063 -0.00019 -0.00080 2.57644 R10 2.64333 -0.00000 0.00042 -0.00017 0.00026 2.64359 R11 2.04391 0.00000 -0.00004 0.00002 -0.00002 2.04389 R12 2.63616 0.00001 -0.00049 0.00020 -0.00027 2.63589 R13 2.04861 -0.00000 0.00001 -0.00001 -0.00000 2.04861 R14 2.66760 0.00001 0.00046 -0.00013 0.00033 2.66793 R15 2.78242 0.00000 -0.00016 0.00009 -0.00008 2.78234 R16 2.04414 -0.00000 -0.00002 -0.00001 -0.00002 2.04411 R17 2.28982 0.00002 -0.00001 0.00005 0.00004 2.28986 R18 2.09747 0.00000 -0.00003 0.00003 0.00001 2.09748 A1 1.87456 -0.00005 0.00159 -0.00028 0.00112 1.87568 A2 1.91287 0.00001 0.00074 -0.00070 0.00009 1.91295 A3 1.91457 -0.00000 0.00076 -0.00010 0.00071 1.91528 A4 1.90701 0.00001 -0.00031 -0.00042 -0.00068 1.90633 A5 1.90361 0.00001 0.00009 0.00023 0.00036 1.90397 A6 1.94965 0.00002 -0.00271 0.00121 -0.00150 1.94815 A7 1.84955 -0.00002 0.00288 -0.00024 0.00244 1.85199 A8 1.90814 0.00004 0.00026 0.00023 0.00042 1.90856 A9 2.24393 -0.00004 -0.00040 -0.00018 -0.00052 2.24341 A10 2.13076 0.00000 0.00023 -0.00006 0.00017 2.13094 A11 2.13344 -0.00001 -0.00006 -0.00005 -0.00010 2.13335 A12 1.91569 0.00004 0.00048 0.00021 0.00061 1.91630 A13 2.23383 -0.00004 -0.00036 -0.00016 -0.00046 2.23336 A14 2.03139 0.00002 -0.00011 0.00015 0.00003 2.03143 A15 2.11999 -0.00002 0.00034 -0.00026 0.00009 2.12008 A16 2.13180 0.00000 -0.00024 0.00011 -0.00012 2.13168 A17 2.12290 -0.00001 0.00008 -0.00007 0.00001 2.12291 A18 2.08320 -0.00000 -0.00006 -0.00004 -0.00011 2.08309 A19 2.07708 0.00001 -0.00002 0.00011 0.00009 2.07718 A20 2.11208 -0.00002 0.00007 -0.00015 -0.00008 2.11200 A21 2.07788 0.00002 -0.00003 0.00015 0.00012 2.07799 A22 2.09323 0.00000 -0.00004 0.00001 -0.00004 2.09319 A23 2.03578 0.00001 -0.00021 0.00018 -0.00004 2.03574 A24 2.14746 -0.00001 0.00035 -0.00019 0.00016 2.14763 A25 2.09994 -0.00001 -0.00014 0.00001 -0.00012 2.09982 A26 2.18227 0.00002 -0.00013 0.00029 0.00015 2.18242 A27 1.99849 0.00000 -0.00019 0.00014 -0.00007 1.99843 A28 2.10242 -0.00003 0.00036 -0.00043 -0.00008 2.10233 A29 1.84865 0.00000 0.00226 0.00002 0.00208 1.85073 D1 0.21791 -0.00006 -0.02752 0.00016 -0.02737 0.19054 D2 2.28779 -0.00007 -0.02656 -0.00089 -0.02748 2.26031 D3 -1.84884 -0.00004 -0.02896 0.00010 -0.02884 -1.87768 D4 -0.21427 0.00005 0.02733 -0.00028 0.02704 -0.18723 D5 -2.28792 0.00006 0.02570 0.00094 0.02667 -2.26125 D6 1.85955 0.00003 0.02918 -0.00043 0.02872 1.88827 D7 -0.14048 0.00003 0.01742 0.00000 0.01745 -0.12303 D8 3.02939 0.00003 0.01393 0.00022 0.01417 3.04356 D9 -3.11408 -0.00000 -0.00296 -0.00001 -0.00298 -3.11706 D10 0.00643 -0.00000 -0.00044 -0.00019 -0.00062 0.00581 D11 0.00142 -0.00000 0.00024 -0.00022 0.00003 0.00145 D12 3.12193 -0.00000 0.00277 -0.00039 0.00239 3.12432 D13 3.11245 0.00000 0.00319 0.00008 0.00327 3.11572 D14 -0.02599 0.00000 0.00301 -0.00007 0.00294 -0.02306 D15 0.00235 0.00000 -0.00070 0.00032 -0.00038 0.00197 D16 -3.13609 0.00000 -0.00088 0.00017 -0.00071 -3.13681 D17 -0.00356 -0.00000 0.00033 -0.00007 0.00026 -0.00330 D18 3.13708 0.00000 0.00012 0.00028 0.00040 3.13748 D19 -3.11998 -0.00000 -0.00270 0.00014 -0.00257 -3.12255 D20 0.02066 0.00000 -0.00291 0.00048 -0.00243 0.01823 D21 0.12970 -0.00002 -0.01677 0.00035 -0.01644 0.11326 D22 -3.03452 -0.00002 -0.01406 0.00016 -0.01390 -3.04842 D23 0.00199 0.00000 -0.00042 0.00023 -0.00018 0.00180 D24 -3.13704 0.00000 -0.00076 0.00016 -0.00060 -3.13764 D25 -3.13865 -0.00000 -0.00021 -0.00012 -0.00033 -3.13898 D26 0.00551 -0.00000 -0.00055 -0.00019 -0.00074 0.00477 D27 0.00174 -0.00000 -0.00005 -0.00012 -0.00017 0.00157 D28 -3.14056 -0.00000 0.00019 -0.00035 -0.00016 -3.14073 D29 3.14077 0.00000 0.00029 -0.00005 0.00024 3.14101 D30 -0.00153 -0.00000 0.00052 -0.00027 0.00025 -0.00128 D31 -0.00386 -0.00000 0.00060 -0.00016 0.00045 -0.00342 D32 3.13467 -0.00000 0.00078 -0.00001 0.00077 3.13544 D33 3.13844 0.00000 0.00037 0.00007 0.00044 3.13889 D34 -0.00621 0.00000 0.00054 0.00022 0.00077 -0.00544 D35 3.13842 0.00001 -0.00044 0.00072 0.00028 3.13870 D36 -0.00335 -0.00000 -0.00054 0.00071 0.00017 -0.00318 D37 -0.00387 0.00001 -0.00021 0.00050 0.00028 -0.00359 D38 3.13754 -0.00001 -0.00030 0.00048 0.00018 3.13772 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.038419 0.001800 NO RMS Displacement 0.009735 0.001200 NO Predicted change in Energy=-5.123891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004621 -0.006317 0.006162 2 8 0 0.002178 0.043227 1.434553 3 6 0 1.319549 0.017532 1.818799 4 6 0 2.123062 -0.206706 0.700460 5 6 0 3.492964 -0.310272 0.789456 6 6 0 4.045130 -0.174312 2.067588 7 6 0 3.247082 0.051692 3.189041 8 6 0 1.843357 0.150318 3.074886 9 1 0 1.234817 0.320109 3.952907 10 6 0 3.888240 0.187118 4.507523 11 8 0 3.302056 0.387133 5.549012 12 1 0 4.993896 0.090697 4.493794 13 1 0 5.119752 -0.243905 2.192358 14 1 0 4.103816 -0.488011 -0.085237 15 8 0 1.343924 -0.320527 -0.412570 16 1 0 -0.671057 -0.791079 -0.333678 17 1 0 -0.276830 0.971295 -0.398148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429253 0.000000 3 C 2.239477 1.372506 0.000000 4 C 2.238302 2.258209 1.395205 0.000000 5 C 3.588102 3.567450 2.427084 1.376691 0.000000 6 C 4.539098 4.097990 2.743628 2.358906 1.398926 7 C 4.543967 3.688862 2.365188 2.742850 2.439157 8 C 3.580859 2.468218 1.367392 2.417353 2.855965 9 H 4.146894 2.817475 2.157116 3.412466 3.937516 10 C 5.948291 4.956342 3.722387 4.214817 3.771958 11 O 6.461506 5.285474 4.240451 5.025050 4.814166 12 H 6.711268 5.854781 4.545522 4.766500 4.016926 13 H 5.567807 5.181340 3.827458 3.347730 2.149181 14 H 4.128411 4.406292 3.410728 2.149381 1.081581 15 O 1.437984 2.311810 2.256964 1.363395 2.462386 16 H 1.089900 2.067838 3.041303 3.036121 4.339548 17 H 1.094717 2.073150 2.893604 2.890347 4.155016 6 7 8 9 10 6 C 0.000000 7 C 1.394853 0.000000 8 C 2.442916 1.411808 0.000000 9 H 3.420050 2.169044 1.081699 0.000000 10 C 2.471544 1.472351 2.497068 2.714027 0.000000 11 O 3.603844 2.384325 2.881871 2.612570 1.211741 12 H 2.618561 2.180656 3.455828 3.804716 1.109937 13 H 1.084077 2.141879 3.415996 4.302368 2.657516 14 H 2.176351 3.427268 3.937449 5.019045 4.647119 15 O 3.670024 4.090496 3.554360 4.413582 5.562244 16 H 5.328124 5.335881 4.338988 4.820986 6.721703 17 H 5.106036 5.111903 4.151043 4.651967 6.482927 11 12 13 14 15 11 O 0.000000 12 H 2.015857 0.000000 13 H 3.869024 2.329035 0.000000 14 H 5.757903 4.700496 2.505824 0.000000 15 O 6.314707 6.128932 4.587854 2.784277 0.000000 16 H 7.195822 7.494912 6.341430 4.790927 2.070698 17 H 6.965513 7.244798 6.108235 4.627909 2.072644 16 17 16 H 0.000000 17 H 1.807079 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912272 -0.685891 0.086256 2 8 0 -1.732921 -1.479593 -0.061838 3 6 0 -0.676794 -0.604046 -0.019567 4 6 0 -1.160962 0.704441 -0.013172 5 6 0 -0.323603 1.797139 -0.002230 6 6 0 1.049253 1.528460 0.006343 7 6 0 1.539172 0.222484 0.001761 8 6 0 0.661736 -0.883441 -0.013683 9 1 0 1.054014 -1.891462 -0.022838 10 6 0 2.995313 0.004865 0.012392 11 8 0 3.536835 -1.079141 0.012576 12 1 0 3.599806 0.935718 0.020352 13 1 0 1.752162 2.353679 0.018847 14 1 0 -0.712337 2.806447 -0.001161 15 8 0 -2.523970 0.692588 -0.043416 16 1 0 -3.621887 -0.934584 -0.702719 17 1 0 -3.342357 -0.844702 1.080345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8829871 0.7502892 0.5979814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8039642778 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.97D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.49D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 0.000115 0.000053 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.268012319 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293484 -0.000044516 -0.000559586 2 8 0.000038416 0.000095371 0.000277887 3 6 -0.000011866 -0.000050824 -0.000250426 4 6 -0.000166539 0.000003392 0.000108987 5 6 0.000129874 -0.000005010 0.000110487 6 6 0.000021730 -0.000022105 -0.000111168 7 6 -0.000090314 0.000024752 0.000068321 8 6 0.000137923 -0.000007818 0.000088454 9 1 -0.000013793 -0.000002185 -0.000008394 10 6 0.000000793 0.000001587 -0.000042873 11 8 -0.000008174 -0.000005033 0.000019357 12 1 0.000006236 0.000002060 0.000009757 13 1 0.000000165 0.000002257 -0.000001099 14 1 -0.000014022 0.000005689 -0.000013580 15 8 0.000011002 0.000068803 0.000047211 16 1 0.000147304 0.000096890 0.000110104 17 1 0.000104748 -0.000163307 0.000146560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559586 RMS 0.000124414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240171 RMS 0.000053525 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.52D-06 DEPred=-5.12D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 3.3695D-01 2.2533D-01 Trust test= 1.27D+00 RLast= 7.51D-02 DXMaxT set to 2.25D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.01134 0.01780 0.02044 0.02107 Eigenvalues --- 0.02130 0.02201 0.02239 0.02248 0.02292 Eigenvalues --- 0.02357 0.07533 0.07625 0.10242 0.11674 Eigenvalues --- 0.11888 0.16000 0.16001 0.16010 0.16043 Eigenvalues --- 0.22027 0.22471 0.23526 0.24604 0.24922 Eigenvalues --- 0.25002 0.30072 0.31522 0.32602 0.33862 Eigenvalues --- 0.35480 0.35496 0.35778 0.35803 0.36757 Eigenvalues --- 0.40702 0.41207 0.42277 0.45631 0.46168 Eigenvalues --- 0.48002 0.48841 0.51159 0.54704 0.99132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.50901917D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.45400 -0.34608 -0.17422 0.06630 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00490200 RMS(Int)= 0.00003163 Iteration 2 RMS(Cart)= 0.00002834 RMS(Int)= 0.00002236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70090 0.00024 -0.00032 0.00079 0.00046 2.70136 R2 2.71740 -0.00002 0.00022 -0.00001 0.00020 2.71759 R3 2.05961 -0.00020 0.00028 -0.00033 -0.00005 2.05956 R4 2.06872 -0.00023 -0.00035 -0.00043 -0.00078 2.06794 R5 2.59366 -0.00002 -0.00022 -0.00004 -0.00025 2.59341 R6 2.63656 -0.00013 -0.00004 -0.00025 -0.00029 2.63627 R7 2.58400 0.00011 -0.00014 0.00023 0.00009 2.58409 R8 2.60157 0.00011 -0.00008 0.00022 0.00014 2.60171 R9 2.57644 0.00001 -0.00036 0.00004 -0.00031 2.57613 R10 2.64359 -0.00007 0.00015 -0.00022 -0.00007 2.64352 R11 2.04389 0.00000 -0.00001 0.00001 0.00000 2.04389 R12 2.63589 0.00005 -0.00015 0.00016 0.00001 2.63590 R13 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R14 2.66793 -0.00006 0.00018 -0.00019 -0.00001 2.66792 R15 2.78234 -0.00001 -0.00004 -0.00005 -0.00010 2.78224 R16 2.04411 0.00000 -0.00001 0.00001 -0.00000 2.04411 R17 2.28986 0.00002 0.00002 0.00002 0.00003 2.28989 R18 2.09748 0.00001 0.00000 0.00002 0.00002 2.09750 A1 1.87568 -0.00008 0.00049 -0.00007 0.00032 1.87600 A2 1.91295 0.00001 0.00012 -0.00012 0.00002 1.91298 A3 1.91528 -0.00005 0.00035 -0.00076 -0.00038 1.91489 A4 1.90633 0.00004 -0.00029 0.00024 -0.00003 1.90630 A5 1.90397 0.00000 0.00015 -0.00023 -0.00006 1.90391 A6 1.94815 0.00007 -0.00078 0.00092 0.00014 1.94829 A7 1.85199 -0.00003 0.00138 -0.00022 0.00105 1.85304 A8 1.90856 0.00005 0.00014 0.00024 0.00034 1.90890 A9 2.24341 -0.00002 -0.00019 -0.00011 -0.00027 2.24315 A10 2.13094 -0.00003 0.00009 -0.00013 -0.00004 2.13090 A11 2.13335 -0.00000 -0.00005 0.00002 -0.00003 2.13331 A12 1.91630 0.00003 0.00025 0.00008 0.00028 1.91658 A13 2.23336 -0.00002 -0.00017 -0.00009 -0.00023 2.23314 A14 2.03143 0.00003 0.00002 0.00009 0.00010 2.03153 A15 2.12008 -0.00003 0.00005 -0.00018 -0.00013 2.11995 A16 2.13168 0.00001 -0.00007 0.00009 0.00002 2.13170 A17 2.12291 -0.00002 0.00000 -0.00008 -0.00007 2.12284 A18 2.08309 0.00001 -0.00004 0.00003 -0.00001 2.08308 A19 2.07718 0.00001 0.00004 0.00004 0.00008 2.07726 A20 2.11200 -0.00001 -0.00004 -0.00002 -0.00006 2.11195 A21 2.07799 0.00001 0.00005 -0.00000 0.00005 2.07804 A22 2.09319 0.00001 -0.00001 0.00002 0.00001 2.09319 A23 2.03574 0.00003 -0.00002 0.00012 0.00010 2.03583 A24 2.14763 -0.00003 0.00008 -0.00018 -0.00010 2.14753 A25 2.09982 0.00000 -0.00006 0.00006 0.00000 2.09982 A26 2.18242 -0.00000 0.00005 -0.00004 0.00001 2.18243 A27 1.99843 0.00001 -0.00003 0.00007 0.00004 1.99847 A28 2.10233 -0.00001 -0.00002 -0.00003 -0.00004 2.10229 A29 1.85073 0.00004 0.00118 0.00004 0.00112 1.85184 D1 0.19054 -0.00004 -0.01396 -0.00033 -0.01430 0.17625 D2 2.26031 -0.00004 -0.01396 -0.00016 -0.01413 2.24617 D3 -1.87768 0.00002 -0.01462 0.00040 -0.01420 -1.89188 D4 -0.18723 0.00004 0.01381 0.00025 0.01406 -0.17317 D5 -2.26125 0.00006 0.01354 0.00031 0.01386 -2.24739 D6 1.88827 -0.00006 0.01459 -0.00083 0.01375 1.90202 D7 -0.12303 0.00002 0.00888 0.00028 0.00918 -0.11386 D8 3.04356 0.00002 0.00721 0.00026 0.00748 3.05104 D9 -3.11706 -0.00000 -0.00155 -0.00021 -0.00175 -3.11882 D10 0.00581 0.00000 -0.00030 -0.00012 -0.00041 0.00540 D11 0.00145 -0.00000 -0.00001 -0.00019 -0.00019 0.00125 D12 3.12432 0.00000 0.00124 -0.00010 0.00115 3.12547 D13 3.11572 0.00000 0.00170 0.00011 0.00181 3.11752 D14 -0.02306 0.00000 0.00149 0.00012 0.00160 -0.02145 D15 0.00197 0.00000 -0.00017 0.00008 -0.00009 0.00189 D16 -3.13681 0.00000 -0.00038 0.00009 -0.00029 -3.13709 D17 -0.00330 0.00000 0.00014 0.00016 0.00030 -0.00300 D18 3.13748 0.00001 0.00020 0.00021 0.00040 3.13788 D19 -3.12255 -0.00000 -0.00136 0.00005 -0.00131 -3.12386 D20 0.01823 -0.00000 -0.00130 0.00010 -0.00121 0.01703 D21 0.11326 -0.00001 -0.00840 -0.00005 -0.00847 0.10479 D22 -3.04842 -0.00001 -0.00706 0.00004 -0.00702 -3.05545 D23 0.00180 0.00000 -0.00010 -0.00004 -0.00014 0.00166 D24 -3.13764 0.00000 -0.00031 0.00002 -0.00029 -3.13793 D25 -3.13898 -0.00000 -0.00016 -0.00009 -0.00024 -3.13922 D26 0.00477 -0.00000 -0.00036 -0.00003 -0.00039 0.00438 D27 0.00157 -0.00000 -0.00008 -0.00005 -0.00013 0.00144 D28 -3.14073 -0.00000 -0.00003 -0.00011 -0.00014 -3.14087 D29 3.14101 -0.00000 0.00013 -0.00011 0.00002 3.14103 D30 -0.00128 -0.00000 0.00017 -0.00017 0.00000 -0.00128 D31 -0.00342 -0.00000 0.00021 0.00003 0.00024 -0.00318 D32 3.13544 -0.00000 0.00041 0.00002 0.00044 3.13588 D33 3.13889 0.00000 0.00016 0.00009 0.00026 3.13914 D34 -0.00544 0.00000 0.00037 0.00008 0.00045 -0.00499 D35 3.13870 0.00001 0.00023 0.00028 0.00051 3.13921 D36 -0.00318 0.00000 -0.00010 0.00054 0.00043 -0.00275 D37 -0.00359 0.00001 0.00027 0.00022 0.00049 -0.00310 D38 3.13772 -0.00000 -0.00006 0.00048 0.00042 3.13813 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.018260 0.001800 NO RMS Displacement 0.004900 0.001200 NO Predicted change in Energy=-1.255221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003768 -0.007629 0.005653 2 8 0 0.003092 0.052178 1.433897 3 6 0 1.320163 0.021756 1.818349 4 6 0 2.123519 -0.203162 0.700224 5 6 0 3.493295 -0.309060 0.789582 6 6 0 4.045382 -0.175136 2.067925 7 6 0 3.247384 0.051378 3.189320 8 6 0 1.843896 0.152733 3.074711 9 1 0 1.235366 0.323292 3.952589 10 6 0 3.888266 0.184416 4.508122 11 8 0 3.302017 0.384114 5.549655 12 1 0 4.993792 0.086356 4.494708 13 1 0 5.119837 -0.246890 2.192903 14 1 0 4.104038 -0.486955 -0.085155 15 8 0 1.345031 -0.313396 -0.413419 16 1 0 -0.665795 -0.800428 -0.327484 17 1 0 -0.286493 0.964423 -0.404674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429496 0.000000 3 C 2.240452 1.372371 0.000000 4 C 2.239198 2.258248 1.395054 0.000000 5 C 3.589179 3.567513 2.426995 1.376766 0.000000 6 C 4.540448 4.098021 2.743698 2.359015 1.398892 7 C 4.545356 3.688758 2.365295 2.742893 2.439084 8 C 3.582025 2.467983 1.367441 2.417238 2.855799 9 H 4.147848 2.817057 2.157102 3.412308 3.937350 10 C 5.949658 4.956100 3.722431 4.214812 3.771877 11 O 6.462806 5.285125 4.240482 5.025011 4.814081 12 H 6.712733 5.854641 4.545616 4.766592 4.016939 13 H 5.569153 5.181371 3.827530 3.347823 2.149142 14 H 4.129190 4.406352 3.410583 2.149375 1.081581 15 O 1.438089 2.312362 2.256931 1.363230 2.462168 16 H 1.089874 2.068045 3.037205 3.032027 4.334433 17 H 1.094306 2.072774 2.900310 2.896931 4.163508 6 7 8 9 10 6 C 0.000000 7 C 1.394861 0.000000 8 C 2.442879 1.411803 0.000000 9 H 3.420026 2.169040 1.081697 0.000000 10 C 2.471542 1.472300 2.497023 2.713998 0.000000 11 O 3.603858 2.384299 2.881840 2.612540 1.211759 12 H 2.618613 2.180643 3.455813 3.804708 1.109947 13 H 1.084076 2.141936 3.416002 4.302408 2.657636 14 H 2.176333 3.427221 3.937283 5.018880 4.647095 15 O 3.669889 4.090445 3.554321 4.413550 5.562143 16 H 5.322046 5.329771 4.333820 4.816241 6.715093 17 H 5.116394 5.122375 4.159750 4.659704 6.494043 11 12 13 14 15 11 O 0.000000 12 H 2.015857 0.000000 13 H 3.869162 2.329215 0.000000 14 H 5.757872 4.700584 2.505799 0.000000 15 O 6.314631 6.128864 4.587646 2.783882 0.000000 16 H 7.189397 7.488047 6.335005 4.786261 2.070750 17 H 6.976259 7.256470 6.119075 4.635229 2.072382 16 17 16 H 0.000000 17 H 1.806801 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913593 -0.685973 0.079675 2 8 0 -1.732625 -1.479729 -0.057162 3 6 0 -0.676773 -0.603919 -0.017954 4 6 0 -1.160804 0.704460 -0.012164 5 6 0 -0.323294 1.797145 -0.002067 6 6 0 1.049535 1.528490 0.005900 7 6 0 1.539374 0.222475 0.001731 8 6 0 0.661802 -0.883352 -0.012505 9 1 0 1.053950 -1.891428 -0.020944 10 6 0 2.995447 0.004706 0.011497 11 8 0 3.536868 -1.079371 0.011428 12 1 0 3.600084 0.935480 0.018952 13 1 0 1.752434 2.353729 0.017453 14 1 0 -0.712061 2.806440 -0.001089 15 8 0 -2.523696 0.693044 -0.040296 16 1 0 -3.613851 -0.931635 -0.718519 17 1 0 -3.355089 -0.848339 1.067715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8831363 0.7502086 0.5978901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7860365328 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.45D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000057 0.000032 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.268013977 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090921 0.000001479 -0.000374014 2 8 0.000009520 0.000035576 0.000241413 3 6 -0.000021941 -0.000032432 -0.000175998 4 6 -0.000081263 0.000014315 0.000106822 5 6 0.000088560 -0.000002042 0.000077507 6 6 0.000015774 -0.000015417 -0.000099953 7 6 -0.000092124 0.000022195 0.000050257 8 6 0.000119656 -0.000005095 0.000066735 9 1 -0.000012026 -0.000001990 -0.000006483 10 6 0.000005641 -0.000006076 -0.000019594 11 8 -0.000003452 -0.000000111 0.000012902 12 1 0.000000855 0.000003909 0.000005305 13 1 -0.000001073 0.000002450 0.000003024 14 1 -0.000011685 0.000002227 -0.000011560 15 8 -0.000031858 0.000009230 -0.000002400 16 1 0.000067489 0.000019750 0.000061501 17 1 0.000038850 -0.000047968 0.000064537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374014 RMS 0.000080698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206774 RMS 0.000034169 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.66D-06 DEPred=-1.26D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 3.7896D-01 1.1485D-01 Trust test= 1.32D+00 RLast= 3.83D-02 DXMaxT set to 2.25D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00090 0.01133 0.01779 0.02043 0.02106 Eigenvalues --- 0.02130 0.02201 0.02239 0.02248 0.02290 Eigenvalues --- 0.02358 0.07575 0.07658 0.10071 0.11616 Eigenvalues --- 0.11887 0.15999 0.16000 0.16009 0.16025 Eigenvalues --- 0.22030 0.22444 0.23513 0.24605 0.24921 Eigenvalues --- 0.25005 0.29600 0.31513 0.32602 0.33736 Eigenvalues --- 0.35474 0.35496 0.35777 0.35803 0.36906 Eigenvalues --- 0.38725 0.41196 0.42137 0.45089 0.46241 Eigenvalues --- 0.47966 0.48721 0.50524 0.54259 0.99119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.80910693D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.65697 -0.49596 -0.41337 0.25236 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00337486 RMS(Int)= 0.00001118 Iteration 2 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70136 0.00021 0.00040 0.00047 0.00087 2.70223 R2 2.71759 -0.00003 0.00011 -0.00005 0.00006 2.71766 R3 2.05956 -0.00007 -0.00022 0.00020 -0.00002 2.05954 R4 2.06794 -0.00008 -0.00071 0.00023 -0.00048 2.06746 R5 2.59341 -0.00002 -0.00018 -0.00004 -0.00022 2.59319 R6 2.63627 -0.00008 -0.00027 -0.00005 -0.00032 2.63595 R7 2.58409 0.00008 0.00010 0.00009 0.00020 2.58429 R8 2.60171 0.00006 0.00013 0.00004 0.00018 2.60189 R9 2.57613 0.00004 -0.00021 0.00010 -0.00011 2.57602 R10 2.64352 -0.00006 -0.00006 -0.00010 -0.00017 2.64336 R11 2.04389 0.00000 0.00000 0.00000 0.00001 2.04390 R12 2.63590 0.00005 0.00004 0.00009 0.00013 2.63603 R13 2.04861 -0.00000 -0.00000 -0.00000 -0.00001 2.04860 R14 2.66792 -0.00006 -0.00002 -0.00013 -0.00015 2.66777 R15 2.78224 -0.00000 -0.00005 -0.00000 -0.00005 2.78219 R16 2.04411 0.00000 -0.00000 0.00001 0.00000 2.04411 R17 2.28989 0.00001 0.00003 0.00000 0.00003 2.28992 R18 2.09750 0.00000 0.00002 -0.00001 0.00001 2.09750 A1 1.87600 -0.00004 0.00008 0.00008 0.00015 1.87616 A2 1.91298 -0.00001 -0.00007 -0.00022 -0.00030 1.91268 A3 1.91489 -0.00002 -0.00021 -0.00012 -0.00033 1.91457 A4 1.90630 0.00001 -0.00009 -0.00006 -0.00015 1.90616 A5 1.90391 0.00002 0.00002 0.00016 0.00018 1.90408 A6 1.94829 0.00005 0.00027 0.00017 0.00043 1.94872 A7 1.85304 -0.00003 0.00075 -0.00021 0.00052 1.85356 A8 1.90890 0.00004 0.00021 0.00014 0.00035 1.90925 A9 2.24315 -0.00002 -0.00016 -0.00007 -0.00022 2.24293 A10 2.13090 -0.00002 -0.00003 -0.00007 -0.00010 2.13080 A11 2.13331 0.00000 -0.00003 0.00004 0.00001 2.13333 A12 1.91658 0.00002 0.00018 0.00006 0.00024 1.91682 A13 2.23314 -0.00002 -0.00013 -0.00010 -0.00024 2.23290 A14 2.03153 0.00002 0.00009 0.00000 0.00009 2.03162 A15 2.11995 -0.00002 -0.00012 -0.00008 -0.00019 2.11976 A16 2.13170 0.00001 0.00003 0.00008 0.00011 2.13181 A17 2.12284 -0.00001 -0.00006 -0.00001 -0.00007 2.12277 A18 2.08308 0.00001 -0.00001 0.00005 0.00004 2.08312 A19 2.07726 0.00000 0.00007 -0.00004 0.00003 2.07729 A20 2.11195 -0.00001 -0.00006 0.00000 -0.00006 2.11189 A21 2.07804 -0.00000 0.00005 -0.00004 0.00002 2.07806 A22 2.09319 0.00001 0.00001 0.00004 0.00004 2.09323 A23 2.03583 0.00002 0.00009 0.00004 0.00013 2.03596 A24 2.14753 -0.00002 -0.00009 -0.00009 -0.00018 2.14735 A25 2.09982 0.00000 0.00000 0.00005 0.00005 2.09988 A26 2.18243 0.00000 0.00005 -0.00003 0.00002 2.18245 A27 1.99847 0.00001 0.00005 -0.00001 0.00004 1.99850 A28 2.10229 -0.00001 -0.00009 0.00004 -0.00005 2.10224 A29 1.85184 0.00002 0.00082 -0.00009 0.00071 1.85256 D1 0.17625 -0.00001 -0.00982 0.00005 -0.00977 0.16648 D2 2.24617 -0.00003 -0.00992 -0.00010 -0.01002 2.23616 D3 -1.89188 0.00001 -0.00977 -0.00012 -0.00989 -1.90176 D4 -0.17317 0.00001 0.00963 -0.00011 0.00952 -0.16365 D5 -2.24739 0.00004 0.00972 0.00015 0.00987 -2.23752 D6 1.90202 -0.00003 0.00944 -0.00012 0.00932 1.91134 D7 -0.11386 0.00001 0.00632 0.00003 0.00635 -0.10750 D8 3.05104 0.00001 0.00517 -0.00004 0.00513 3.05618 D9 -3.11882 -0.00000 -0.00123 -0.00008 -0.00131 -3.12013 D10 0.00540 0.00000 -0.00032 -0.00009 -0.00041 0.00499 D11 0.00125 -0.00000 -0.00017 -0.00002 -0.00019 0.00106 D12 3.12547 -0.00000 0.00074 -0.00002 0.00072 3.12618 D13 3.11752 0.00000 0.00128 0.00013 0.00141 3.11893 D14 -0.02145 0.00000 0.00109 0.00013 0.00122 -0.02023 D15 0.00189 0.00000 -0.00000 0.00005 0.00005 0.00193 D16 -3.13709 0.00000 -0.00018 0.00005 -0.00014 -3.13723 D17 -0.00300 -0.00000 0.00020 -0.00004 0.00016 -0.00284 D18 3.13788 0.00000 0.00030 -0.00000 0.00030 3.13818 D19 -3.12386 -0.00000 -0.00089 -0.00003 -0.00093 -3.12478 D20 0.01703 0.00000 -0.00079 0.00000 -0.00079 0.01624 D21 0.10479 0.00000 -0.00577 0.00013 -0.00565 0.09914 D22 -3.05545 0.00001 -0.00479 0.00012 -0.00467 -3.06012 D23 0.00166 0.00000 -0.00006 0.00006 -0.00000 0.00166 D24 -3.13793 0.00000 -0.00018 0.00004 -0.00015 -3.13808 D25 -3.13922 -0.00000 -0.00016 0.00002 -0.00014 -3.13936 D26 0.00438 -0.00000 -0.00029 -0.00000 -0.00029 0.00409 D27 0.00144 -0.00000 -0.00011 -0.00003 -0.00014 0.00130 D28 -3.14087 -0.00000 -0.00013 -0.00009 -0.00021 -3.14109 D29 3.14103 -0.00000 0.00002 -0.00001 0.00001 3.14104 D30 -0.00128 -0.00000 -0.00000 -0.00007 -0.00007 -0.00135 D31 -0.00318 -0.00000 0.00014 -0.00003 0.00011 -0.00307 D32 3.13588 -0.00000 0.00032 -0.00002 0.00029 3.13617 D33 3.13914 0.00000 0.00015 0.00003 0.00019 3.13933 D34 -0.00499 0.00000 0.00033 0.00004 0.00037 -0.00462 D35 3.13921 0.00000 0.00048 -0.00000 0.00048 3.13968 D36 -0.00275 0.00000 0.00031 0.00019 0.00050 -0.00225 D37 -0.00310 0.00000 0.00046 -0.00006 0.00040 -0.00270 D38 3.13813 0.00000 0.00029 0.00013 0.00042 3.13856 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.012404 0.001800 NO RMS Displacement 0.003374 0.001200 NO Predicted change in Energy=-3.832191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003245 -0.008426 0.005142 2 8 0 0.003676 0.058461 1.433533 3 6 0 1.320534 0.024642 1.818019 4 6 0 2.123769 -0.200771 0.700117 5 6 0 3.493497 -0.308279 0.789713 6 6 0 4.045548 -0.175668 2.068113 7 6 0 3.247557 0.051186 3.189529 8 6 0 1.844305 0.154346 3.074610 9 1 0 1.235726 0.325411 3.952357 10 6 0 3.888283 0.182539 4.508544 11 8 0 3.302014 0.381878 5.550156 12 1 0 4.993730 0.083544 4.495301 13 1 0 5.119885 -0.248854 2.193245 14 1 0 4.104062 -0.486293 -0.085130 15 8 0 1.345772 -0.308613 -0.414033 16 1 0 -0.661987 -0.806895 -0.323058 17 1 0 -0.293057 0.959784 -0.409252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429957 0.000000 3 C 2.241175 1.372257 0.000000 4 C 2.239778 2.258295 1.394885 0.000000 5 C 3.589892 3.567612 2.426936 1.376859 0.000000 6 C 4.541369 4.098078 2.743788 2.359085 1.398804 7 C 4.546364 3.688677 2.365409 2.742910 2.439020 8 C 3.582964 2.467842 1.367545 2.417111 2.855628 9 H 4.148610 2.816679 2.157093 3.412118 3.937183 10 C 5.950682 4.955932 3.722525 4.214802 3.771799 11 O 6.463852 5.284904 4.240604 5.024999 4.814021 12 H 6.713786 5.854545 4.545732 4.766648 4.016915 13 H 5.570063 5.181428 3.827618 3.347903 2.149085 14 H 4.129552 4.406388 3.410433 2.149347 1.081585 15 O 1.438123 2.312891 2.256934 1.363172 2.462058 16 H 1.089863 2.068226 3.034148 3.028979 4.330697 17 H 1.094051 2.072749 2.904979 2.901488 4.169352 6 7 8 9 10 6 C 0.000000 7 C 1.394929 0.000000 8 C 2.442830 1.411724 0.000000 9 H 3.420022 2.169001 1.081698 0.000000 10 C 2.471589 1.472272 2.496960 2.714003 0.000000 11 O 3.603932 2.384299 2.881842 2.612603 1.211776 12 H 2.618679 2.180645 3.455757 3.804718 1.109950 13 H 1.084072 2.142013 3.415963 4.302434 2.657736 14 H 2.176319 3.427225 3.937115 5.018715 4.647122 15 O 3.669811 4.090464 3.554362 4.413553 5.562136 16 H 5.317616 5.325326 4.330084 4.812754 6.710314 17 H 5.123483 5.129592 4.165854 4.665108 6.501725 11 12 13 14 15 11 O 0.000000 12 H 2.015844 0.000000 13 H 3.869281 2.329349 0.000000 14 H 5.757903 4.700699 2.505846 0.000000 15 O 6.314681 6.128861 4.587526 2.783507 0.000000 16 H 7.184784 7.483088 6.330343 4.782742 2.070667 17 H 6.983770 7.264472 6.126478 4.640134 2.072345 16 17 16 H 0.000000 17 H 1.806846 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914579 -0.685919 0.075249 2 8 0 -1.732360 -1.479938 -0.053859 3 6 0 -0.676801 -0.603857 -0.016863 4 6 0 -1.160696 0.704394 -0.011524 5 6 0 -0.323076 1.797117 -0.001989 6 6 0 1.049681 1.528542 0.005678 7 6 0 1.539509 0.222448 0.001770 8 6 0 0.661889 -0.883249 -0.011723 9 1 0 1.053897 -1.891384 -0.019695 10 6 0 2.995550 0.004627 0.010922 11 8 0 3.536957 -1.079476 0.010532 12 1 0 3.600261 0.935359 0.018242 13 1 0 1.752579 2.353786 0.016648 14 1 0 -0.711996 2.806358 -0.001081 15 8 0 -2.523560 0.693360 -0.038281 16 1 0 -3.608046 -0.929547 -0.729457 17 1 0 -3.363861 -0.850761 1.059079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8832163 0.7501364 0.5978188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7674278564 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000042 0.000039 0.000017 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.268014460 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039600 -0.000017316 -0.000114475 2 8 -0.000000269 0.000008997 0.000078947 3 6 -0.000023614 -0.000009025 -0.000060315 4 6 0.000014547 0.000007281 0.000065496 5 6 0.000022137 0.000004515 0.000019079 6 6 0.000008653 -0.000007394 -0.000038706 7 6 -0.000045956 0.000005663 0.000014080 8 6 0.000050666 0.000001014 0.000021404 9 1 -0.000006223 -0.000001260 -0.000002568 10 6 0.000005887 0.000000734 0.000003356 11 8 0.000000988 -0.000000728 -0.000000620 12 1 -0.000001530 0.000000976 0.000000540 13 1 -0.000000712 0.000001609 0.000004201 14 1 -0.000004212 -0.000000320 -0.000004055 15 8 -0.000061776 0.000005353 -0.000011548 16 1 0.000000488 0.000000143 0.000010308 17 1 0.000001327 -0.000000240 0.000014874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114475 RMS 0.000028851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067391 RMS 0.000012235 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.83D-07 DEPred=-3.83D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.65D-02 DXMaxT set to 2.25D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.01130 0.01778 0.02041 0.02104 Eigenvalues --- 0.02130 0.02201 0.02239 0.02247 0.02287 Eigenvalues --- 0.02358 0.07563 0.07697 0.09615 0.11427 Eigenvalues --- 0.11884 0.15872 0.16000 0.16003 0.16026 Eigenvalues --- 0.22033 0.22294 0.23353 0.24355 0.24863 Eigenvalues --- 0.25004 0.26993 0.31481 0.32600 0.33545 Eigenvalues --- 0.35286 0.35494 0.35544 0.35783 0.35816 Eigenvalues --- 0.37260 0.41178 0.42092 0.44541 0.46251 Eigenvalues --- 0.47701 0.48814 0.50259 0.53641 0.99117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.73594993D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.04013 -0.04013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013643 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70223 0.00007 0.00003 0.00023 0.00026 2.70249 R2 2.71766 -0.00004 0.00000 -0.00011 -0.00011 2.71755 R3 2.05954 -0.00000 -0.00000 -0.00002 -0.00002 2.05953 R4 2.06746 -0.00001 -0.00002 -0.00002 -0.00004 2.06742 R5 2.59319 -0.00001 -0.00001 -0.00003 -0.00004 2.59315 R6 2.63595 -0.00002 -0.00001 -0.00007 -0.00008 2.63587 R7 2.58429 0.00003 0.00001 0.00006 0.00007 2.58435 R8 2.60189 0.00001 0.00001 0.00003 0.00003 2.60192 R9 2.57602 0.00004 -0.00000 0.00008 0.00008 2.57610 R10 2.64336 -0.00002 -0.00001 -0.00005 -0.00006 2.64330 R11 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 R12 2.63603 0.00002 0.00001 0.00006 0.00006 2.63610 R13 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R14 2.66777 -0.00002 -0.00001 -0.00007 -0.00007 2.66770 R15 2.78219 0.00001 -0.00000 0.00001 0.00001 2.78220 R16 2.04411 0.00000 0.00000 0.00000 0.00000 2.04412 R17 2.28992 -0.00000 0.00000 -0.00000 0.00000 2.28993 R18 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A1 1.87616 -0.00001 0.00001 -0.00000 0.00000 1.87616 A2 1.91268 -0.00001 -0.00001 -0.00007 -0.00008 1.91260 A3 1.91457 -0.00001 -0.00001 -0.00015 -0.00016 1.91441 A4 1.90616 0.00001 -0.00001 0.00008 0.00007 1.90623 A5 1.90408 0.00001 0.00001 0.00005 0.00006 1.90414 A6 1.94872 0.00001 0.00002 0.00009 0.00011 1.94883 A7 1.85356 -0.00001 0.00002 -0.00007 -0.00005 1.85351 A8 1.90925 0.00001 0.00001 0.00007 0.00009 1.90934 A9 2.24293 -0.00000 -0.00001 -0.00001 -0.00002 2.24291 A10 2.13080 -0.00001 -0.00000 -0.00006 -0.00006 2.13073 A11 2.13333 0.00001 0.00000 0.00005 0.00005 2.13337 A12 1.91682 -0.00000 0.00001 -0.00001 -0.00000 1.91682 A13 2.23290 -0.00001 -0.00001 -0.00003 -0.00004 2.23286 A14 2.03162 -0.00000 0.00000 -0.00000 0.00000 2.03162 A15 2.11976 -0.00001 -0.00001 -0.00004 -0.00005 2.11971 A16 2.13181 0.00001 0.00000 0.00005 0.00005 2.13186 A17 2.12277 -0.00000 -0.00000 -0.00002 -0.00002 2.12275 A18 2.08312 0.00001 0.00000 0.00004 0.00004 2.08316 A19 2.07729 -0.00000 0.00000 -0.00002 -0.00002 2.07727 A20 2.11189 0.00000 -0.00000 0.00000 -0.00000 2.11189 A21 2.07806 -0.00001 0.00000 -0.00003 -0.00003 2.07803 A22 2.09323 0.00001 0.00000 0.00003 0.00003 2.09326 A23 2.03596 0.00001 0.00001 0.00003 0.00004 2.03600 A24 2.14735 -0.00001 -0.00001 -0.00006 -0.00007 2.14727 A25 2.09988 0.00000 0.00000 0.00003 0.00003 2.09991 A26 2.18245 0.00000 0.00000 0.00000 0.00001 2.18245 A27 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 A28 2.10224 -0.00000 -0.00000 -0.00001 -0.00001 2.10223 A29 1.85256 0.00001 0.00003 0.00002 0.00005 1.85260 D1 0.16648 -0.00000 -0.00039 -0.00003 -0.00042 0.16606 D2 2.23616 0.00000 -0.00040 0.00002 -0.00038 2.23578 D3 -1.90176 -0.00000 -0.00040 -0.00001 -0.00041 -1.90217 D4 -0.16365 0.00000 0.00038 0.00000 0.00038 -0.16327 D5 -2.23752 0.00001 0.00040 0.00005 0.00044 -2.23708 D6 1.91134 -0.00001 0.00037 -0.00015 0.00023 1.91156 D7 -0.10750 0.00000 0.00025 0.00005 0.00030 -0.10720 D8 3.05618 0.00000 0.00021 0.00002 0.00022 3.05640 D9 -3.12013 -0.00000 -0.00005 -0.00005 -0.00010 -3.12023 D10 0.00499 0.00000 -0.00002 -0.00004 -0.00006 0.00493 D11 0.00106 0.00000 -0.00001 -0.00002 -0.00003 0.00103 D12 3.12618 0.00000 0.00003 -0.00001 0.00002 3.12620 D13 3.11893 -0.00000 0.00006 0.00003 0.00008 3.11901 D14 -0.02023 0.00000 0.00005 0.00006 0.00011 -0.02013 D15 0.00193 -0.00000 0.00000 -0.00001 -0.00001 0.00193 D16 -3.13723 0.00000 -0.00001 0.00002 0.00002 -3.13721 D17 -0.00284 0.00000 0.00001 0.00004 0.00005 -0.00279 D18 3.13818 0.00000 0.00001 0.00001 0.00002 3.13820 D19 -3.12478 -0.00000 -0.00004 0.00003 -0.00001 -3.12479 D20 0.01624 -0.00000 -0.00003 -0.00000 -0.00004 0.01620 D21 0.09914 0.00000 -0.00023 0.00003 -0.00020 0.09895 D22 -3.06012 0.00000 -0.00019 0.00004 -0.00014 -3.06026 D23 0.00166 -0.00000 -0.00000 -0.00002 -0.00002 0.00163 D24 -3.13808 -0.00000 -0.00001 -0.00001 -0.00002 -3.13810 D25 -3.13936 -0.00000 -0.00001 0.00001 0.00000 -3.13936 D26 0.00409 0.00000 -0.00001 0.00002 0.00001 0.00410 D27 0.00130 0.00000 -0.00001 -0.00001 -0.00001 0.00129 D28 -3.14109 0.00000 -0.00001 -0.00001 -0.00002 -3.14110 D29 3.14104 -0.00000 0.00000 -0.00002 -0.00002 3.14102 D30 -0.00135 -0.00000 -0.00000 -0.00002 -0.00002 -0.00137 D31 -0.00307 0.00000 0.00000 0.00002 0.00003 -0.00304 D32 3.13617 -0.00000 0.00001 -0.00001 0.00000 3.13617 D33 3.13933 0.00000 0.00001 0.00003 0.00003 3.13937 D34 -0.00462 -0.00000 0.00001 -0.00000 0.00001 -0.00461 D35 3.13968 0.00000 0.00002 0.00005 0.00007 3.13976 D36 -0.00225 0.00000 0.00002 0.00006 0.00008 -0.00217 D37 -0.00270 0.00000 0.00002 0.00005 0.00006 -0.00263 D38 3.13856 0.00000 0.00002 0.00006 0.00007 3.13863 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.349793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0001 ! ! R2 R(1,15) 1.4381 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3723 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3675 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3632 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0816 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0841 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4117 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4723 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0817 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2118 -DE/DX = 0.0 ! ! R18 R(10,12) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.4959 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.5884 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.6967 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.2147 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.096 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.6534 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.2014 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.3921 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.5102 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0856 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.2306 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.8258 -DE/DX = 0.0 ! ! A13 A(5,4,15) 127.9358 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.4032 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.4532 -DE/DX = 0.0 ! ! A16 A(6,5,14) 122.1437 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.6259 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.3541 -DE/DX = 0.0 ! ! A19 A(7,6,13) 119.0199 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0025 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0641 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9334 -DE/DX = 0.0 ! ! A23 A(3,8,7) 116.652 -DE/DX = 0.0 ! ! A24 A(3,8,9) 123.0338 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.314 -DE/DX = 0.0 ! ! A26 A(7,10,11) 125.0451 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.5057 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.4492 -DE/DX = 0.0 ! ! A29 A(1,15,4) 106.1437 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 9.5386 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 128.1224 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -108.9629 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) -9.3765 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -128.2006 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 109.5115 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -6.1595 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 175.1061 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -178.7702 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) 0.2859 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.0609 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) 179.117 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 178.7017 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -1.1592 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) 0.1107 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) -179.7501 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.1628 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 179.8045 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) -179.0369 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) 0.9304 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) 5.6806 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) -175.3318 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0949 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) -179.7985 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) -179.8721 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.2344 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0747 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.971 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.9685 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) -0.0772 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.1756 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 179.6893 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.8704 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.2647 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) 179.8907 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) -0.1288 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) -0.1545 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) 179.8261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003245 -0.008426 0.005142 2 8 0 0.003676 0.058461 1.433533 3 6 0 1.320534 0.024642 1.818019 4 6 0 2.123769 -0.200771 0.700117 5 6 0 3.493497 -0.308279 0.789713 6 6 0 4.045548 -0.175668 2.068113 7 6 0 3.247557 0.051186 3.189529 8 6 0 1.844305 0.154346 3.074610 9 1 0 1.235726 0.325411 3.952357 10 6 0 3.888283 0.182539 4.508544 11 8 0 3.302014 0.381878 5.550156 12 1 0 4.993730 0.083544 4.495301 13 1 0 5.119885 -0.248854 2.193245 14 1 0 4.104062 -0.486293 -0.085130 15 8 0 1.345772 -0.308613 -0.414033 16 1 0 -0.661987 -0.806895 -0.323058 17 1 0 -0.293057 0.959784 -0.409252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429957 0.000000 3 C 2.241175 1.372257 0.000000 4 C 2.239778 2.258295 1.394885 0.000000 5 C 3.589892 3.567612 2.426936 1.376859 0.000000 6 C 4.541369 4.098078 2.743788 2.359085 1.398804 7 C 4.546364 3.688677 2.365409 2.742910 2.439020 8 C 3.582964 2.467842 1.367545 2.417111 2.855628 9 H 4.148610 2.816679 2.157093 3.412118 3.937183 10 C 5.950682 4.955932 3.722525 4.214802 3.771799 11 O 6.463852 5.284904 4.240604 5.024999 4.814021 12 H 6.713786 5.854545 4.545732 4.766648 4.016915 13 H 5.570063 5.181428 3.827618 3.347903 2.149085 14 H 4.129552 4.406388 3.410433 2.149347 1.081585 15 O 1.438123 2.312891 2.256934 1.363172 2.462058 16 H 1.089863 2.068226 3.034148 3.028979 4.330697 17 H 1.094051 2.072749 2.904979 2.901488 4.169352 6 7 8 9 10 6 C 0.000000 7 C 1.394929 0.000000 8 C 2.442830 1.411724 0.000000 9 H 3.420022 2.169001 1.081698 0.000000 10 C 2.471589 1.472272 2.496960 2.714003 0.000000 11 O 3.603932 2.384299 2.881842 2.612603 1.211776 12 H 2.618679 2.180645 3.455757 3.804718 1.109950 13 H 1.084072 2.142013 3.415963 4.302434 2.657736 14 H 2.176319 3.427225 3.937115 5.018715 4.647122 15 O 3.669811 4.090464 3.554362 4.413553 5.562136 16 H 5.317616 5.325326 4.330084 4.812754 6.710314 17 H 5.123483 5.129592 4.165854 4.665108 6.501725 11 12 13 14 15 11 O 0.000000 12 H 2.015844 0.000000 13 H 3.869281 2.329349 0.000000 14 H 5.757903 4.700699 2.505846 0.000000 15 O 6.314681 6.128861 4.587526 2.783507 0.000000 16 H 7.184784 7.483088 6.330343 4.782742 2.070667 17 H 6.983770 7.264472 6.126478 4.640134 2.072345 16 17 16 H 0.000000 17 H 1.806846 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914579 -0.685919 0.075249 2 8 0 -1.732360 -1.479938 -0.053859 3 6 0 -0.676801 -0.603857 -0.016863 4 6 0 -1.160696 0.704394 -0.011524 5 6 0 -0.323076 1.797117 -0.001989 6 6 0 1.049681 1.528542 0.005678 7 6 0 1.539509 0.222448 0.001770 8 6 0 0.661889 -0.883249 -0.011723 9 1 0 1.053897 -1.891384 -0.019695 10 6 0 2.995550 0.004627 0.010922 11 8 0 3.536957 -1.079476 0.010532 12 1 0 3.600261 0.935359 0.018242 13 1 0 1.752579 2.353786 0.016648 14 1 0 -0.711996 2.806358 -0.001081 15 8 0 -2.523560 0.693360 -0.038281 16 1 0 -3.608046 -0.929547 -0.729457 17 1 0 -3.363861 -0.850761 1.059079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8832163 0.7501364 0.5978188 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19480 -19.18914 -19.11898 -10.31120 -10.26214 Alpha occ. eigenvalues -- -10.25956 -10.25566 -10.20194 -10.20054 -10.19743 Alpha occ. eigenvalues -- -10.19623 -1.15391 -1.06290 -1.04866 -0.88904 Alpha occ. eigenvalues -- -0.79573 -0.78137 -0.71385 -0.66205 -0.64976 Alpha occ. eigenvalues -- -0.60078 -0.55162 -0.54656 -0.54176 -0.51147 Alpha occ. eigenvalues -- -0.46856 -0.46459 -0.45780 -0.42804 -0.42752 Alpha occ. eigenvalues -- -0.41519 -0.40949 -0.40004 -0.39388 -0.37615 Alpha occ. eigenvalues -- -0.33624 -0.27320 -0.26452 -0.23738 Alpha virt. eigenvalues -- -0.07146 -0.02840 -0.00223 0.00631 0.01803 Alpha virt. eigenvalues -- 0.02019 0.02373 0.03266 0.03332 0.04485 Alpha virt. eigenvalues -- 0.05807 0.06113 0.06331 0.07951 0.08225 Alpha virt. eigenvalues -- 0.09920 0.10127 0.10892 0.11237 0.11787 Alpha virt. eigenvalues -- 0.12157 0.13585 0.13675 0.13947 0.14845 Alpha virt. eigenvalues -- 0.15100 0.15652 0.15787 0.17039 0.17943 Alpha virt. eigenvalues -- 0.18011 0.18573 0.19462 0.19690 0.20043 Alpha virt. eigenvalues -- 0.20795 0.21177 0.22002 0.22891 0.23400 Alpha virt. eigenvalues -- 0.24005 0.24334 0.26042 0.26407 0.27239 Alpha virt. eigenvalues -- 0.27492 0.27847 0.28056 0.28798 0.29775 Alpha virt. eigenvalues -- 0.30648 0.31150 0.31230 0.32454 0.33689 Alpha virt. eigenvalues -- 0.34394 0.34862 0.35753 0.38320 0.39961 Alpha virt. eigenvalues -- 0.40938 0.42943 0.43299 0.45413 0.45694 Alpha virt. eigenvalues -- 0.47871 0.48101 0.49000 0.49846 0.51229 Alpha virt. eigenvalues -- 0.52600 0.53849 0.53941 0.56930 0.57526 Alpha virt. eigenvalues -- 0.58477 0.58913 0.60152 0.61304 0.61962 Alpha virt. eigenvalues -- 0.62330 0.62896 0.65077 0.66004 0.67085 Alpha virt. eigenvalues -- 0.67639 0.68480 0.69129 0.69753 0.71342 Alpha virt. eigenvalues -- 0.73207 0.74811 0.75557 0.76712 0.77287 Alpha virt. eigenvalues -- 0.78382 0.79166 0.79759 0.81493 0.82445 Alpha virt. eigenvalues -- 0.83784 0.86501 0.87199 0.87566 0.90020 Alpha virt. eigenvalues -- 0.91047 0.92509 0.93875 0.95340 0.96774 Alpha virt. eigenvalues -- 0.98400 1.00302 1.03865 1.04707 1.05287 Alpha virt. eigenvalues -- 1.07738 1.09455 1.09684 1.11701 1.13988 Alpha virt. eigenvalues -- 1.14387 1.14996 1.16744 1.18285 1.18643 Alpha virt. eigenvalues -- 1.19515 1.20283 1.22057 1.22225 1.24896 Alpha virt. eigenvalues -- 1.25992 1.29608 1.31074 1.31908 1.33387 Alpha virt. eigenvalues -- 1.34262 1.35840 1.39259 1.42277 1.44981 Alpha virt. eigenvalues -- 1.46391 1.47630 1.48653 1.53601 1.55779 Alpha virt. eigenvalues -- 1.56260 1.57213 1.60677 1.61305 1.63482 Alpha virt. eigenvalues -- 1.69871 1.70435 1.72420 1.73466 1.74877 Alpha virt. eigenvalues -- 1.75609 1.79583 1.79959 1.82926 1.85458 Alpha virt. eigenvalues -- 1.87816 1.93570 1.95923 1.96187 2.00192 Alpha virt. eigenvalues -- 2.01907 2.07442 2.08538 2.14350 2.16766 Alpha virt. eigenvalues -- 2.18203 2.19399 2.22246 2.22762 2.33930 Alpha virt. eigenvalues -- 2.35616 2.40411 2.40978 2.46107 2.51166 Alpha virt. eigenvalues -- 2.51897 2.55188 2.57783 2.59490 2.61600 Alpha virt. eigenvalues -- 2.62668 2.65908 2.67952 2.70989 2.72209 Alpha virt. eigenvalues -- 2.73113 2.74153 2.84447 2.84800 2.87334 Alpha virt. eigenvalues -- 2.88729 2.90594 2.91349 2.94134 3.04413 Alpha virt. eigenvalues -- 3.06619 3.09368 3.10000 3.13181 3.14463 Alpha virt. eigenvalues -- 3.17386 3.21846 3.23200 3.24284 3.27234 Alpha virt. eigenvalues -- 3.29153 3.30486 3.32712 3.33320 3.34289 Alpha virt. eigenvalues -- 3.35620 3.35880 3.38816 3.39509 3.40528 Alpha virt. eigenvalues -- 3.43137 3.46396 3.47088 3.48523 3.54656 Alpha virt. eigenvalues -- 3.56177 3.56637 3.57447 3.58187 3.58850 Alpha virt. eigenvalues -- 3.61547 3.64426 3.65288 3.67111 3.67578 Alpha virt. eigenvalues -- 3.70791 3.76393 3.77321 3.78568 3.83976 Alpha virt. eigenvalues -- 3.86196 3.91664 3.92619 3.96911 4.00353 Alpha virt. eigenvalues -- 4.02273 4.04182 4.06945 4.10930 4.15124 Alpha virt. eigenvalues -- 4.16686 4.18314 4.41450 4.48616 4.65343 Alpha virt. eigenvalues -- 4.75961 4.86225 5.00063 5.03593 5.04595 Alpha virt. eigenvalues -- 5.23858 5.27162 5.39814 5.55294 5.69253 Alpha virt. eigenvalues -- 5.93697 6.04797 6.79496 6.86742 6.92454 Alpha virt. eigenvalues -- 6.95325 6.98168 7.01548 7.06911 7.08253 Alpha virt. eigenvalues -- 7.10518 7.22018 7.25010 7.28433 7.34000 Alpha virt. eigenvalues -- 7.42454 7.51610 23.69115 23.93884 23.98056 Alpha virt. eigenvalues -- 24.05673 24.08498 24.13378 24.16677 24.22469 Alpha virt. eigenvalues -- 49.99621 50.00640 50.04106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752700 0.222125 0.015820 -0.086682 -0.260625 0.119989 2 O 0.222125 8.419743 0.157868 0.085820 -0.006766 0.002152 3 C 0.015820 0.157868 7.413668 0.056395 -2.280204 0.529319 4 C -0.086682 0.085820 0.056395 8.595759 -2.044784 1.140462 5 C -0.260625 -0.006766 -2.280204 -2.044784 10.636430 -1.727082 6 C 0.119989 0.002152 0.529319 1.140462 -1.727082 8.694747 7 C -0.048866 -0.044675 -0.664758 -1.688318 1.385288 -1.276066 8 C -0.035091 -0.249612 0.320322 -0.924400 0.707573 -1.171051 9 H 0.004158 -0.003003 -0.028637 -0.015646 -0.022012 0.047517 10 C -0.008247 0.002948 -0.055767 -0.117935 0.277890 -0.473902 11 O 0.000053 0.000389 -0.008406 0.007174 -0.002674 0.043851 12 H 0.000185 0.000028 -0.001027 0.021604 0.033287 0.191417 13 H 0.000360 0.000221 -0.001143 0.028067 -0.030035 0.425391 14 H 0.000312 0.000041 -0.016914 -0.032386 0.426722 -0.043649 15 O 0.277447 -0.016120 0.296501 0.372493 -0.781019 0.054724 16 H 0.444962 -0.049319 0.023282 -0.011299 -0.025760 0.005038 17 H 0.404941 -0.058352 -0.014348 0.010955 0.035242 -0.006030 7 8 9 10 11 12 1 C -0.048866 -0.035091 0.004158 -0.008247 0.000053 0.000185 2 O -0.044675 -0.249612 -0.003003 0.002948 0.000389 0.000028 3 C -0.664758 0.320322 -0.028637 -0.055767 -0.008406 -0.001027 4 C -1.688318 -0.924400 -0.015646 -0.117935 0.007174 0.021604 5 C 1.385288 0.707573 -0.022012 0.277890 -0.002674 0.033287 6 C -1.276066 -1.171051 0.047517 -0.473902 0.043851 0.191417 7 C 7.280268 1.142476 0.011183 -0.207654 -0.078879 -0.248708 8 C 1.142476 6.069330 0.380750 0.152051 -0.075430 -0.068564 9 H 0.011183 0.380750 0.515826 -0.028237 0.004308 0.000273 10 C -0.207654 0.152051 -0.028237 5.475992 0.434054 0.398017 11 O -0.078879 -0.075430 0.004308 0.434054 8.157236 -0.068013 12 H -0.248708 -0.068564 0.000273 0.398017 -0.068013 0.654222 13 H -0.084591 -0.001845 -0.000324 -0.006930 0.000401 0.008862 14 H 0.009069 -0.003115 0.000089 0.004570 -0.000004 0.000064 15 O -0.055082 -0.013939 0.000265 -0.007938 -0.000074 -0.000022 16 H -0.005132 -0.000750 -0.000013 -0.000661 0.000001 0.000000 17 H 0.006494 0.006849 0.000007 0.000709 0.000002 0.000000 13 14 15 16 17 1 C 0.000360 0.000312 0.277447 0.444962 0.404941 2 O 0.000221 0.000041 -0.016120 -0.049319 -0.058352 3 C -0.001143 -0.016914 0.296501 0.023282 -0.014348 4 C 0.028067 -0.032386 0.372493 -0.011299 0.010955 5 C -0.030035 0.426722 -0.781019 -0.025760 0.035242 6 C 0.425391 -0.043649 0.054724 0.005038 -0.006030 7 C -0.084591 0.009069 -0.055082 -0.005132 0.006494 8 C -0.001845 -0.003115 -0.013939 -0.000750 0.006849 9 H -0.000324 0.000089 0.000265 -0.000013 0.000007 10 C -0.006930 0.004570 -0.007938 -0.000661 0.000709 11 O 0.000401 -0.000004 -0.000074 0.000001 0.000002 12 H 0.008862 0.000064 -0.000022 0.000000 0.000000 13 H 0.572310 -0.005078 -0.000454 -0.000001 -0.000000 14 H -0.005078 0.558174 -0.000953 0.000004 -0.000009 15 O -0.000454 -0.000953 8.446747 -0.044363 -0.061144 16 H -0.000001 0.000004 -0.044363 0.596020 -0.065221 17 H -0.000000 -0.000009 -0.061144 -0.065221 0.610645 Mulliken charges: 1 1 C 0.196459 2 O -0.463488 3 C 0.258030 4 C 0.602720 5 C -0.321472 6 C -0.556827 7 C 0.567952 8 C -0.235552 9 H 0.133497 10 C 0.161043 11 O -0.413989 12 H 0.078373 13 H 0.094789 14 H 0.103061 15 O -0.467070 16 H 0.133213 17 H 0.129261 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.458933 2 O -0.463488 3 C 0.258030 4 C 0.602720 5 C -0.218410 6 C -0.462038 7 C 0.567952 8 C -0.102055 10 C 0.239416 11 O -0.413989 15 O -0.467070 Electronic spatial extent (au): = 1767.5851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6843 Y= 2.1388 Z= 0.2003 Tot= 4.2648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2899 YY= -62.1491 ZZ= -63.6432 XY= 10.7948 XZ= -0.5686 YZ= -0.0926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2625 YY= 1.8783 ZZ= 0.3842 XY= 10.7948 XZ= -0.5686 YZ= -0.0926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -83.7369 YYY= 8.8076 ZZZ= 0.0494 XYY= -3.8981 XXY= 14.5773 XXZ= 0.8388 XZZ= -6.2798 YZZ= -5.7222 YYZ= 0.0628 XYZ= 0.3893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1776.1349 YYYY= -484.6355 ZZZZ= -73.8768 XXXY= 166.1065 XXXZ= -0.3816 YYYX= -7.1263 YYYZ= 0.0257 ZZZX= -0.4812 ZZZY= -0.2511 XXYY= -394.2956 XXZZ= -283.2477 YYZZ= -104.4823 XXYZ= 0.8148 YYXZ= -0.1304 ZZXY= -0.6179 N-N= 5.737674278564D+02 E-N=-2.396260994449D+03 KE= 5.322713478934D+02 B after Tr= -0.004366 -0.058829 0.009704 Rot= 0.999994 0.001770 -0.000603 -0.003022 Ang= 0.41 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 C,7,B9,6,A8,5,D7,0 O,10,B10,7,A9,6,D8,0 H,10,B11,7,A10,6,D9,0 H,6,B12,5,A11,4,D10,0 H,5,B13,4,A12,3,D11,0 O,4,B14,3,A13,8,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.42995668 B2=1.37225675 B3=1.3948845 B4=1.37685939 B5=1.39880403 B6=1.39492894 B7=1.3675451 B8=1.08169782 B9=1.47227244 B10=1.21177612 B11=1.10995032 B12=1.08407246 B13=1.08158545 B14=1.36317194 B15=1.08986348 B16=1.0940512 A1=106.20138253 A2=109.39205166 A3=122.23057432 A4=116.40315311 A5=121.62588969 A6=122.08556602 A7=123.03382459 A8=119.06406075 A9=125.04510843 A10=114.50566186 A11=119.35414329 A12=121.45318685 A13=109.82580078 A14=109.58844318 A15=109.6967178 D1=-6.15946701 D2=-178.77021492 D3=-0.16275238 D4=0.09488776 D5=0.06092192 D6=-179.75014359 D7=-179.97096577 D8=179.89069024 D9=-0.12876942 D10=-179.7985468 D11=179.80452148 D12=179.11702854 D13=128.12237604 D14=-108.9629223 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\02-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413\\C8H6O3 pipero nal 413 K\\0,1\C,0.0032454804,-0.0084264179,0.005141807\O,0.0036757164 ,0.0584606088,1.433533223\C,1.3205339354,0.02464187,1.8180189977\C,2.1 237689686,-0.2007708845,0.700116788\C,3.4934974952,-0.3082792477,0.789 7130412\C,4.0455484119,-0.1756680289,2.0681131216\C,3.2475565262,0.051 18594,3.1895287287\C,1.8443047928,0.1543458969,3.0746098396\H,1.235726 4388,0.3254106621,3.9523566164\C,3.8882826064,0.1825394996,4.508544444 3\O,3.3020135527,0.3818778836,5.5501557728\H,4.9937301202,0.083543918, 4.4953012105\H,5.1198849557,-0.2488541566,2.1932446137\H,4.1040616574, -0.4862930968,-0.0851295551\O,1.3457721338,-0.3086130194,-0.4140325422 \H,-0.6619874731,-0.8068952946,-0.3230577799\H,-0.2930568399,0.9597837 875,-0.4092516918\\Version=ES64L-G16RevC.01\State=1-A\HF=-534.2680145\ RMSD=5.912e-09\RMSF=2.885e-05\Dipole=-0.1164777,-0.140099,-1.667983\Qu adrupole=7.7747186,0.1240314,-7.89875,-0.7911943,1.5577043,-1.5960686\ PG=C01 [X(C8H6O3)]\\@ The archive entry for this job was punched. CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 55 minutes 21.3 seconds. Elapsed time: 0 days 0 hours 55 minutes 33.2 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 11:44:08 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=413000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" ---------------------- C8H6O3 piperonal 413 K ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0032454804,-0.0084264179,0.005141807 O,0,0.0036757164,0.0584606088,1.433533223 C,0,1.3205339354,0.02464187,1.8180189977 C,0,2.1237689686,-0.2007708845,0.700116788 C,0,3.4934974952,-0.3082792477,0.7897130412 C,0,4.0455484119,-0.1756680289,2.0681131216 C,0,3.2475565262,0.05118594,3.1895287287 C,0,1.8443047928,0.1543458969,3.0746098396 H,0,1.2357264388,0.3254106621,3.9523566164 C,0,3.8882826064,0.1825394996,4.5085444443 O,0,3.3020135527,0.3818778836,5.5501557728 H,0,4.9937301202,0.083543918,4.4953012105 H,0,5.1198849557,-0.2488541566,2.1932446137 H,0,4.1040616574,-0.4862930968,-0.0851295551 O,0,1.3457721338,-0.3086130194,-0.4140325422 H,0,-0.6619874731,-0.8068952946,-0.3230577799 H,0,-0.2930568399,0.9597837875,-0.4092516918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4381 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3723 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3949 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3675 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3769 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3632 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3988 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0816 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3949 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4117 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.4723 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.2118 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 107.4959 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.5884 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.6967 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.2147 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.096 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 111.6534 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.2014 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.3921 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 128.5102 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 122.0856 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.2306 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 109.8258 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 127.9358 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 116.4032 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 121.4532 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 122.1437 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.6259 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.3541 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 119.0199 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.0025 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.0641 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.9334 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 116.652 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 123.0338 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.314 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 125.0451 calculate D2E/DX2 analytically ! ! A27 A(7,10,12) 114.5057 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 120.4492 calculate D2E/DX2 analytically ! ! A29 A(1,15,4) 106.1437 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 9.5386 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,3) 128.1224 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -108.9629 calculate D2E/DX2 analytically ! ! D4 D(2,1,15,4) -9.3765 calculate D2E/DX2 analytically ! ! D5 D(16,1,15,4) -128.2006 calculate D2E/DX2 analytically ! ! D6 D(17,1,15,4) 109.5115 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -6.1595 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 175.1061 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -178.7702 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,15) 0.2859 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) 0.0609 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,15) 179.117 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,7) 178.7017 calculate D2E/DX2 analytically ! ! D14 D(2,3,8,9) -1.1592 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,7) 0.1107 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,9) -179.7501 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.1628 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) 179.8045 calculate D2E/DX2 analytically ! ! D19 D(15,4,5,6) -179.0369 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,14) 0.9304 calculate D2E/DX2 analytically ! ! D21 D(3,4,15,1) 5.6806 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,1) -175.3318 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0949 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) -179.7985 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) -179.8721 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.2344 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0747 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -179.971 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 179.9685 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,10) -0.0772 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) -0.1756 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 179.6893 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 179.8704 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) -0.2647 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,11) 179.8907 calculate D2E/DX2 analytically ! ! D36 D(6,7,10,12) -0.1288 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) -0.1545 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) 179.8261 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003245 -0.008426 0.005142 2 8 0 0.003676 0.058461 1.433533 3 6 0 1.320534 0.024642 1.818019 4 6 0 2.123769 -0.200771 0.700117 5 6 0 3.493497 -0.308279 0.789713 6 6 0 4.045548 -0.175668 2.068113 7 6 0 3.247557 0.051186 3.189529 8 6 0 1.844305 0.154346 3.074610 9 1 0 1.235726 0.325411 3.952357 10 6 0 3.888283 0.182539 4.508544 11 8 0 3.302014 0.381878 5.550156 12 1 0 4.993730 0.083544 4.495301 13 1 0 5.119885 -0.248854 2.193245 14 1 0 4.104062 -0.486293 -0.085130 15 8 0 1.345772 -0.308613 -0.414033 16 1 0 -0.661987 -0.806895 -0.323058 17 1 0 -0.293057 0.959784 -0.409252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429957 0.000000 3 C 2.241175 1.372257 0.000000 4 C 2.239778 2.258295 1.394885 0.000000 5 C 3.589892 3.567612 2.426936 1.376859 0.000000 6 C 4.541369 4.098078 2.743788 2.359085 1.398804 7 C 4.546364 3.688677 2.365409 2.742910 2.439020 8 C 3.582964 2.467842 1.367545 2.417111 2.855628 9 H 4.148610 2.816679 2.157093 3.412118 3.937183 10 C 5.950682 4.955932 3.722525 4.214802 3.771799 11 O 6.463852 5.284904 4.240604 5.024999 4.814021 12 H 6.713786 5.854545 4.545732 4.766648 4.016915 13 H 5.570063 5.181428 3.827618 3.347903 2.149085 14 H 4.129552 4.406388 3.410433 2.149347 1.081585 15 O 1.438123 2.312891 2.256934 1.363172 2.462058 16 H 1.089863 2.068226 3.034148 3.028979 4.330697 17 H 1.094051 2.072749 2.904979 2.901488 4.169352 6 7 8 9 10 6 C 0.000000 7 C 1.394929 0.000000 8 C 2.442830 1.411724 0.000000 9 H 3.420022 2.169001 1.081698 0.000000 10 C 2.471589 1.472272 2.496960 2.714003 0.000000 11 O 3.603932 2.384299 2.881842 2.612603 1.211776 12 H 2.618679 2.180645 3.455757 3.804718 1.109950 13 H 1.084072 2.142013 3.415963 4.302434 2.657736 14 H 2.176319 3.427225 3.937115 5.018715 4.647122 15 O 3.669811 4.090464 3.554362 4.413553 5.562136 16 H 5.317616 5.325326 4.330084 4.812754 6.710314 17 H 5.123483 5.129592 4.165854 4.665108 6.501725 11 12 13 14 15 11 O 0.000000 12 H 2.015844 0.000000 13 H 3.869281 2.329349 0.000000 14 H 5.757903 4.700699 2.505846 0.000000 15 O 6.314681 6.128861 4.587526 2.783507 0.000000 16 H 7.184784 7.483088 6.330343 4.782742 2.070667 17 H 6.983770 7.264472 6.126478 4.640134 2.072345 16 17 16 H 0.000000 17 H 1.806846 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914579 -0.685919 0.075249 2 8 0 -1.732360 -1.479938 -0.053859 3 6 0 -0.676801 -0.603857 -0.016863 4 6 0 -1.160696 0.704394 -0.011524 5 6 0 -0.323076 1.797117 -0.001989 6 6 0 1.049681 1.528542 0.005678 7 6 0 1.539509 0.222448 0.001770 8 6 0 0.661889 -0.883249 -0.011723 9 1 0 1.053897 -1.891384 -0.019695 10 6 0 2.995550 0.004627 0.010922 11 8 0 3.536957 -1.079476 0.010532 12 1 0 3.600261 0.935359 0.018242 13 1 0 1.752579 2.353786 0.016648 14 1 0 -0.711996 2.806358 -0.001081 15 8 0 -2.523560 0.693360 -0.038281 16 1 0 -3.608046 -0.929547 -0.729457 17 1 0 -3.363861 -0.850761 1.059079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8832163 0.7501364 0.5978188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7674278564 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385378/Gau-569604.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -534.268014460 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 332 NBasis= 333 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 332 NOA= 39 NOB= 39 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16706698D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.12D-14 1.85D-09 XBig12= 2.27D+02 1.08D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.12D-14 1.85D-09 XBig12= 6.33D+01 1.25D+00. 51 vectors produced by pass 2 Test12= 2.12D-14 1.85D-09 XBig12= 8.29D-01 9.82D-02. 51 vectors produced by pass 3 Test12= 2.12D-14 1.85D-09 XBig12= 4.40D-03 9.83D-03. 51 vectors produced by pass 4 Test12= 2.12D-14 1.85D-09 XBig12= 1.59D-05 4.55D-04. 51 vectors produced by pass 5 Test12= 2.12D-14 1.85D-09 XBig12= 2.81D-08 2.35D-05. 21 vectors produced by pass 6 Test12= 2.12D-14 1.85D-09 XBig12= 3.92D-11 6.61D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.85D-09 XBig12= 7.25D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 330 with 54 vectors. Isotropic polarizability for W= 0.000000 106.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19480 -19.18914 -19.11898 -10.31120 -10.26213 Alpha occ. eigenvalues -- -10.25956 -10.25566 -10.20194 -10.20054 -10.19743 Alpha occ. eigenvalues -- -10.19623 -1.15391 -1.06290 -1.04866 -0.88904 Alpha occ. eigenvalues -- -0.79573 -0.78137 -0.71385 -0.66205 -0.64976 Alpha occ. eigenvalues -- -0.60078 -0.55162 -0.54656 -0.54176 -0.51147 Alpha occ. eigenvalues -- -0.46856 -0.46459 -0.45780 -0.42804 -0.42752 Alpha occ. eigenvalues -- -0.41519 -0.40949 -0.40004 -0.39388 -0.37615 Alpha occ. eigenvalues -- -0.33624 -0.27320 -0.26452 -0.23738 Alpha virt. eigenvalues -- -0.07146 -0.02840 -0.00223 0.00631 0.01803 Alpha virt. eigenvalues -- 0.02019 0.02373 0.03266 0.03332 0.04485 Alpha virt. eigenvalues -- 0.05807 0.06113 0.06331 0.07951 0.08225 Alpha virt. eigenvalues -- 0.09920 0.10127 0.10892 0.11237 0.11787 Alpha virt. eigenvalues -- 0.12158 0.13585 0.13675 0.13947 0.14845 Alpha virt. eigenvalues -- 0.15100 0.15652 0.15787 0.17039 0.17943 Alpha virt. eigenvalues -- 0.18011 0.18573 0.19462 0.19690 0.20043 Alpha virt. eigenvalues -- 0.20795 0.21177 0.22002 0.22891 0.23400 Alpha virt. eigenvalues -- 0.24005 0.24334 0.26042 0.26407 0.27239 Alpha virt. eigenvalues -- 0.27492 0.27847 0.28056 0.28798 0.29775 Alpha virt. eigenvalues -- 0.30648 0.31150 0.31230 0.32454 0.33689 Alpha virt. eigenvalues -- 0.34394 0.34862 0.35753 0.38320 0.39961 Alpha virt. eigenvalues -- 0.40938 0.42943 0.43299 0.45413 0.45694 Alpha virt. eigenvalues -- 0.47871 0.48101 0.49000 0.49846 0.51229 Alpha virt. eigenvalues -- 0.52600 0.53849 0.53941 0.56930 0.57526 Alpha virt. eigenvalues -- 0.58477 0.58913 0.60152 0.61304 0.61962 Alpha virt. eigenvalues -- 0.62330 0.62896 0.65077 0.66004 0.67085 Alpha virt. eigenvalues -- 0.67639 0.68480 0.69129 0.69753 0.71342 Alpha virt. eigenvalues -- 0.73207 0.74811 0.75557 0.76712 0.77287 Alpha virt. eigenvalues -- 0.78382 0.79166 0.79759 0.81493 0.82445 Alpha virt. eigenvalues -- 0.83784 0.86501 0.87199 0.87566 0.90020 Alpha virt. eigenvalues -- 0.91047 0.92509 0.93875 0.95340 0.96774 Alpha virt. eigenvalues -- 0.98400 1.00302 1.03865 1.04707 1.05287 Alpha virt. eigenvalues -- 1.07738 1.09455 1.09684 1.11701 1.13988 Alpha virt. eigenvalues -- 1.14387 1.14996 1.16744 1.18285 1.18643 Alpha virt. eigenvalues -- 1.19515 1.20283 1.22057 1.22225 1.24896 Alpha virt. eigenvalues -- 1.25992 1.29608 1.31074 1.31908 1.33387 Alpha virt. eigenvalues -- 1.34262 1.35840 1.39259 1.42277 1.44981 Alpha virt. eigenvalues -- 1.46391 1.47630 1.48653 1.53601 1.55779 Alpha virt. eigenvalues -- 1.56260 1.57213 1.60677 1.61305 1.63482 Alpha virt. eigenvalues -- 1.69871 1.70435 1.72420 1.73466 1.74877 Alpha virt. eigenvalues -- 1.75609 1.79583 1.79959 1.82926 1.85458 Alpha virt. eigenvalues -- 1.87816 1.93570 1.95923 1.96187 2.00192 Alpha virt. eigenvalues -- 2.01907 2.07442 2.08538 2.14350 2.16766 Alpha virt. eigenvalues -- 2.18203 2.19399 2.22246 2.22762 2.33930 Alpha virt. eigenvalues -- 2.35616 2.40411 2.40978 2.46107 2.51166 Alpha virt. eigenvalues -- 2.51897 2.55188 2.57783 2.59490 2.61600 Alpha virt. eigenvalues -- 2.62668 2.65908 2.67952 2.70989 2.72209 Alpha virt. eigenvalues -- 2.73113 2.74153 2.84447 2.84800 2.87334 Alpha virt. eigenvalues -- 2.88729 2.90594 2.91349 2.94134 3.04413 Alpha virt. eigenvalues -- 3.06619 3.09368 3.10000 3.13181 3.14463 Alpha virt. eigenvalues -- 3.17386 3.21846 3.23200 3.24284 3.27234 Alpha virt. eigenvalues -- 3.29153 3.30486 3.32712 3.33320 3.34289 Alpha virt. eigenvalues -- 3.35620 3.35880 3.38816 3.39509 3.40528 Alpha virt. eigenvalues -- 3.43137 3.46396 3.47088 3.48523 3.54656 Alpha virt. eigenvalues -- 3.56177 3.56637 3.57447 3.58187 3.58850 Alpha virt. eigenvalues -- 3.61547 3.64426 3.65288 3.67111 3.67578 Alpha virt. eigenvalues -- 3.70791 3.76393 3.77321 3.78568 3.83976 Alpha virt. eigenvalues -- 3.86196 3.91664 3.92619 3.96911 4.00353 Alpha virt. eigenvalues -- 4.02273 4.04182 4.06945 4.10930 4.15124 Alpha virt. eigenvalues -- 4.16686 4.18314 4.41450 4.48616 4.65343 Alpha virt. eigenvalues -- 4.75961 4.86225 5.00063 5.03593 5.04595 Alpha virt. eigenvalues -- 5.23858 5.27162 5.39814 5.55294 5.69253 Alpha virt. eigenvalues -- 5.93697 6.04797 6.79496 6.86742 6.92454 Alpha virt. eigenvalues -- 6.95325 6.98168 7.01548 7.06911 7.08253 Alpha virt. eigenvalues -- 7.10518 7.22018 7.25010 7.28433 7.34000 Alpha virt. eigenvalues -- 7.42454 7.51610 23.69115 23.93884 23.98056 Alpha virt. eigenvalues -- 24.05673 24.08498 24.13378 24.16677 24.22469 Alpha virt. eigenvalues -- 49.99621 50.00640 50.04106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752700 0.222125 0.015820 -0.086682 -0.260625 0.119989 2 O 0.222125 8.419743 0.157868 0.085820 -0.006766 0.002152 3 C 0.015820 0.157868 7.413668 0.056395 -2.280204 0.529319 4 C -0.086682 0.085820 0.056395 8.595758 -2.044783 1.140462 5 C -0.260625 -0.006766 -2.280204 -2.044783 10.636430 -1.727082 6 C 0.119989 0.002152 0.529319 1.140462 -1.727082 8.694746 7 C -0.048866 -0.044675 -0.664758 -1.688318 1.385288 -1.276066 8 C -0.035091 -0.249612 0.320322 -0.924401 0.707573 -1.171051 9 H 0.004158 -0.003003 -0.028637 -0.015646 -0.022012 0.047517 10 C -0.008247 0.002948 -0.055767 -0.117935 0.277890 -0.473903 11 O 0.000053 0.000389 -0.008406 0.007174 -0.002674 0.043851 12 H 0.000185 0.000028 -0.001027 0.021604 0.033287 0.191417 13 H 0.000360 0.000221 -0.001143 0.028067 -0.030035 0.425391 14 H 0.000312 0.000041 -0.016914 -0.032386 0.426722 -0.043649 15 O 0.277447 -0.016120 0.296501 0.372493 -0.781019 0.054724 16 H 0.444962 -0.049319 0.023282 -0.011299 -0.025760 0.005038 17 H 0.404941 -0.058352 -0.014348 0.010955 0.035242 -0.006030 7 8 9 10 11 12 1 C -0.048866 -0.035091 0.004158 -0.008247 0.000053 0.000185 2 O -0.044675 -0.249612 -0.003003 0.002948 0.000389 0.000028 3 C -0.664758 0.320322 -0.028637 -0.055767 -0.008406 -0.001027 4 C -1.688318 -0.924401 -0.015646 -0.117935 0.007174 0.021604 5 C 1.385288 0.707573 -0.022012 0.277890 -0.002674 0.033287 6 C -1.276066 -1.171051 0.047517 -0.473903 0.043851 0.191417 7 C 7.280268 1.142476 0.011183 -0.207654 -0.078879 -0.248708 8 C 1.142476 6.069330 0.380750 0.152051 -0.075430 -0.068564 9 H 0.011183 0.380750 0.515826 -0.028237 0.004308 0.000273 10 C -0.207654 0.152051 -0.028237 5.475992 0.434054 0.398017 11 O -0.078879 -0.075430 0.004308 0.434054 8.157236 -0.068013 12 H -0.248708 -0.068564 0.000273 0.398017 -0.068013 0.654222 13 H -0.084591 -0.001845 -0.000324 -0.006930 0.000401 0.008862 14 H 0.009069 -0.003115 0.000089 0.004570 -0.000004 0.000064 15 O -0.055082 -0.013939 0.000265 -0.007938 -0.000074 -0.000022 16 H -0.005132 -0.000750 -0.000013 -0.000661 0.000001 0.000000 17 H 0.006494 0.006849 0.000007 0.000709 0.000002 0.000000 13 14 15 16 17 1 C 0.000360 0.000312 0.277447 0.444962 0.404941 2 O 0.000221 0.000041 -0.016120 -0.049319 -0.058352 3 C -0.001143 -0.016914 0.296501 0.023282 -0.014348 4 C 0.028067 -0.032386 0.372493 -0.011299 0.010955 5 C -0.030035 0.426722 -0.781019 -0.025760 0.035242 6 C 0.425391 -0.043649 0.054724 0.005038 -0.006030 7 C -0.084591 0.009069 -0.055082 -0.005132 0.006494 8 C -0.001845 -0.003115 -0.013939 -0.000750 0.006849 9 H -0.000324 0.000089 0.000265 -0.000013 0.000007 10 C -0.006930 0.004570 -0.007938 -0.000661 0.000709 11 O 0.000401 -0.000004 -0.000074 0.000001 0.000002 12 H 0.008862 0.000064 -0.000022 0.000000 0.000000 13 H 0.572310 -0.005078 -0.000454 -0.000001 -0.000000 14 H -0.005078 0.558175 -0.000953 0.000004 -0.000009 15 O -0.000454 -0.000953 8.446746 -0.044363 -0.061144 16 H -0.000001 0.000004 -0.044363 0.596020 -0.065221 17 H -0.000000 -0.000009 -0.061144 -0.065221 0.610645 Mulliken charges: 1 1 C 0.196459 2 O -0.463488 3 C 0.258030 4 C 0.602721 5 C -0.321471 6 C -0.556827 7 C 0.567952 8 C -0.235552 9 H 0.133497 10 C 0.161043 11 O -0.413990 12 H 0.078373 13 H 0.094789 14 H 0.103061 15 O -0.467070 16 H 0.133213 17 H 0.129261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.458933 2 O -0.463488 3 C 0.258030 4 C 0.602721 5 C -0.218410 6 C -0.462038 7 C 0.567952 8 C -0.102055 10 C 0.239416 11 O -0.413990 15 O -0.467070 APT charges: 1 1 C 0.842353 2 O -0.761246 3 C 0.348096 4 C 0.584855 5 C -0.140406 6 C 0.050053 7 C -0.405092 8 C 0.006740 9 H 0.099236 10 C 1.043837 11 O -0.784518 12 H -0.062475 13 H 0.050771 14 H 0.064829 15 O -0.857696 16 H -0.028700 17 H -0.050638 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.763015 2 O -0.761246 3 C 0.348096 4 C 0.584855 5 C -0.075577 6 C 0.100824 7 C -0.405092 8 C 0.105977 10 C 0.981362 11 O -0.784518 15 O -0.857696 Electronic spatial extent (au): = 1767.5851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6843 Y= 2.1388 Z= 0.2003 Tot= 4.2648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2899 YY= -62.1491 ZZ= -63.6432 XY= 10.7948 XZ= -0.5686 YZ= -0.0926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2625 YY= 1.8783 ZZ= 0.3842 XY= 10.7948 XZ= -0.5686 YZ= -0.0926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -83.7370 YYY= 8.8076 ZZZ= 0.0494 XYY= -3.8981 XXY= 14.5774 XXZ= 0.8388 XZZ= -6.2798 YZZ= -5.7222 YYZ= 0.0628 XYZ= 0.3893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1776.1351 YYYY= -484.6356 ZZZZ= -73.8768 XXXY= 166.1065 XXXZ= -0.3815 YYYX= -7.1263 YYYZ= 0.0257 ZZZX= -0.4812 ZZZY= -0.2511 XXYY= -394.2957 XXZZ= -283.2477 YYZZ= -104.4823 XXYZ= 0.8148 YYXZ= -0.1304 ZZXY= -0.6179 N-N= 5.737674278564D+02 E-N=-2.396260989439D+03 KE= 5.322713472113D+02 Exact polarizability: 154.718 -1.037 105.638 -0.623 -0.069 58.060 Approx polarizability: 238.737 -14.653 185.819 -0.097 0.207 90.725 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9673 -2.9115 -0.0011 -0.0005 0.0006 4.3617 Low frequencies --- 61.7747 103.0316 182.0957 Diagonal vibrational polarizability: 37.6375649 6.2399164 66.4555429 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.7738 103.0315 182.0957 Red. masses -- 2.3654 8.2667 8.2595 Frc consts -- 0.0053 0.0517 0.1614 IR Inten -- 7.2126 6.7789 7.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.25 -0.01 -0.02 -0.03 -0.14 0.15 0.01 2 8 -0.01 0.01 -0.16 0.00 0.00 -0.06 -0.21 0.03 -0.00 3 6 -0.00 -0.00 -0.07 0.00 0.00 -0.15 -0.10 -0.08 -0.01 4 6 -0.00 0.00 -0.03 0.00 0.00 0.06 -0.01 -0.04 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.06 -0.10 0.01 6 6 -0.00 -0.00 0.01 0.00 0.00 -0.19 0.02 -0.20 0.00 7 6 -0.00 -0.00 -0.01 0.00 0.00 -0.27 -0.02 -0.21 -0.01 8 6 -0.00 -0.00 -0.06 0.00 0.00 -0.28 -0.10 -0.18 -0.01 9 1 -0.00 -0.00 -0.09 0.00 0.00 -0.33 -0.18 -0.22 -0.02 10 6 -0.00 -0.00 0.04 0.00 -0.00 -0.06 0.04 0.09 -0.00 11 8 -0.00 -0.00 0.06 -0.00 -0.00 0.43 0.43 0.30 0.01 12 1 -0.00 -0.00 0.06 0.01 -0.00 -0.31 -0.27 0.30 -0.00 13 1 -0.00 -0.00 0.05 0.00 0.00 -0.20 0.08 -0.25 0.01 14 1 -0.00 0.00 0.02 0.00 0.00 0.15 0.12 -0.08 0.01 15 8 -0.01 -0.01 -0.08 -0.00 0.01 0.37 -0.00 0.10 -0.00 16 1 -0.30 -0.09 0.58 0.10 0.18 -0.19 -0.17 0.21 0.01 17 1 0.46 0.12 0.47 -0.15 -0.27 -0.14 -0.14 0.19 0.01 4 5 6 A A A Frequencies -- 197.9125 228.5893 356.2762 Red. masses -- 3.0206 6.0801 4.6528 Frc consts -- 0.0697 0.1872 0.3480 IR Inten -- 4.9829 0.0379 1.1636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 -0.01 0.03 0.04 0.00 0.01 -0.05 2 8 0.00 -0.00 0.07 0.01 -0.02 0.35 -0.00 0.01 -0.06 3 6 0.00 0.00 -0.11 0.00 -0.00 -0.07 0.00 -0.01 0.27 4 6 0.00 0.00 -0.09 0.01 -0.01 -0.09 0.00 -0.01 0.31 5 6 0.00 0.00 -0.15 -0.00 -0.00 0.18 -0.00 -0.00 0.11 6 6 0.00 0.00 -0.03 -0.00 0.01 0.18 -0.00 0.00 -0.21 7 6 0.00 0.00 0.01 0.00 0.01 -0.16 -0.00 0.00 -0.21 8 6 0.00 0.00 -0.12 0.01 0.01 -0.32 0.00 -0.00 -0.06 9 1 0.00 0.00 -0.09 0.01 0.01 -0.43 0.01 -0.00 -0.23 10 6 -0.00 -0.00 0.28 -0.00 0.00 -0.02 -0.01 0.00 0.14 11 8 0.00 0.00 -0.12 -0.01 -0.00 0.07 -0.01 0.00 -0.03 12 1 -0.01 -0.00 0.88 0.01 -0.00 0.06 -0.01 0.00 0.69 13 1 0.00 -0.00 0.06 -0.01 0.01 0.43 0.00 0.00 -0.38 14 1 0.00 0.00 -0.16 -0.01 -0.01 0.37 -0.01 -0.00 -0.02 15 8 -0.00 0.00 0.13 0.01 -0.01 -0.24 0.01 -0.01 -0.14 16 1 0.04 0.04 -0.02 0.07 -0.15 0.02 -0.03 -0.02 -0.01 17 1 -0.06 -0.05 -0.00 -0.10 0.23 0.03 0.05 0.06 -0.02 7 8 9 A A A Frequencies -- 377.3913 434.1436 462.6035 Red. masses -- 8.2823 2.7727 5.1266 Frc consts -- 0.6950 0.3079 0.6464 IR Inten -- 1.8843 6.4730 8.4297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.20 0.00 -0.00 0.00 0.01 0.17 -0.09 -0.01 2 8 0.10 0.08 0.01 -0.00 -0.01 0.02 0.21 0.08 0.02 3 6 -0.07 0.26 0.02 0.00 0.00 -0.16 0.04 0.14 0.00 4 6 -0.24 0.18 0.01 0.00 0.00 -0.13 0.01 0.16 -0.00 5 6 -0.04 0.08 0.01 -0.00 -0.00 0.22 0.06 0.12 0.00 6 6 0.01 -0.03 -0.00 0.00 0.00 -0.14 -0.00 -0.17 0.00 7 6 0.12 -0.03 -0.01 0.00 0.00 -0.13 -0.15 -0.20 -0.01 8 6 -0.08 0.16 -0.01 -0.00 0.00 0.18 -0.10 -0.16 -0.00 9 1 -0.33 0.06 -0.02 -0.00 -0.00 0.59 -0.29 -0.23 0.01 10 6 0.22 -0.18 0.01 0.00 -0.00 0.04 -0.22 0.02 -0.00 11 8 0.31 -0.15 0.00 0.00 -0.00 -0.02 -0.08 0.10 0.00 12 1 0.20 -0.17 0.03 0.00 -0.00 0.26 -0.37 0.12 0.00 13 1 -0.04 0.01 -0.00 0.00 0.00 -0.20 0.18 -0.33 0.01 14 1 0.17 0.16 0.00 -0.00 -0.00 0.61 0.25 0.19 0.01 15 8 -0.31 -0.06 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.00 16 1 0.00 -0.34 0.01 -0.00 -0.00 0.01 0.21 -0.16 -0.02 17 1 -0.00 -0.26 0.01 0.00 0.01 0.01 0.17 -0.13 -0.02 10 11 12 A A A Frequencies -- 597.1426 599.7263 634.6905 Red. masses -- 3.9591 6.0257 8.5826 Frc consts -- 0.8318 1.2769 2.0370 IR Inten -- 6.2802 7.0692 29.4674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.12 -0.16 0.01 0.06 -0.07 -0.00 2 8 -0.00 -0.02 0.07 -0.10 -0.10 -0.02 -0.05 -0.19 -0.00 3 6 -0.02 0.00 -0.21 -0.13 0.01 0.04 -0.14 -0.06 0.01 4 6 0.00 0.01 0.14 0.01 0.04 -0.02 0.15 0.04 -0.00 5 6 0.04 -0.00 0.12 0.34 -0.06 -0.02 0.04 0.25 -0.01 6 6 0.05 0.01 -0.20 0.36 0.03 0.04 0.06 0.31 0.01 7 6 -0.00 -0.00 0.34 0.07 0.02 -0.07 -0.24 0.09 -0.02 8 6 -0.02 0.02 -0.12 -0.09 0.12 0.02 -0.21 0.11 0.01 9 1 -0.02 0.02 -0.27 -0.12 0.11 0.05 -0.06 0.17 0.02 10 6 -0.01 0.01 0.04 -0.02 0.12 -0.01 -0.24 -0.27 -0.01 11 8 -0.01 0.01 -0.02 -0.15 0.09 0.00 0.27 -0.05 0.00 12 1 -0.01 0.01 -0.31 -0.01 0.12 0.06 -0.42 -0.14 0.01 13 1 0.07 0.00 -0.74 0.43 -0.03 0.14 0.20 0.19 0.05 14 1 0.06 0.01 -0.05 0.49 -0.00 0.01 -0.18 0.17 -0.00 15 8 -0.01 -0.02 -0.06 -0.10 -0.08 -0.00 0.21 -0.09 0.00 16 1 -0.01 -0.02 0.01 -0.14 -0.15 0.02 0.01 0.07 -0.00 17 1 -0.02 0.00 0.01 -0.11 -0.15 0.02 0.04 0.00 -0.00 13 14 15 A A A Frequencies -- 735.7239 749.3484 797.0987 Red. masses -- 8.1586 4.0852 6.6805 Frc consts -- 2.6019 1.3516 2.5008 IR Inten -- 3.3405 0.1448 24.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.09 -0.03 -0.00 0.02 -0.00 -0.03 0.05 0.01 2 8 0.20 -0.30 0.00 0.01 -0.01 0.05 0.08 0.35 0.00 3 6 -0.11 -0.03 0.01 -0.00 0.01 -0.32 0.06 0.05 -0.01 4 6 -0.13 -0.07 0.00 -0.00 0.00 0.33 -0.00 -0.18 0.00 5 6 0.02 -0.30 0.00 -0.00 0.00 -0.09 0.06 -0.36 -0.01 6 6 0.01 -0.04 0.00 -0.00 -0.01 0.15 0.10 0.07 0.00 7 6 -0.01 0.02 -0.00 0.00 -0.00 -0.15 -0.08 0.05 -0.00 8 6 -0.13 0.21 0.00 -0.00 -0.00 0.10 0.03 0.14 0.00 9 1 -0.19 0.19 -0.03 -0.01 -0.01 0.55 0.19 0.20 0.03 10 6 -0.07 -0.03 -0.00 0.01 0.00 -0.03 -0.27 -0.14 -0.00 11 8 0.02 0.02 0.00 -0.00 -0.00 0.01 0.08 0.02 0.00 12 1 -0.12 0.00 0.01 0.01 0.00 0.12 -0.43 -0.03 -0.01 13 1 -0.14 0.08 -0.02 -0.00 -0.00 0.03 -0.05 0.19 0.01 14 1 -0.04 -0.33 -0.03 0.01 0.00 -0.63 -0.13 -0.44 0.01 15 8 -0.09 0.39 0.01 -0.00 -0.01 -0.05 -0.03 -0.12 -0.00 16 1 0.24 0.06 0.00 -0.01 0.02 0.01 0.05 -0.12 -0.02 17 1 0.39 0.13 0.01 0.01 0.01 0.00 -0.06 -0.09 -0.02 16 17 18 A A A Frequencies -- 821.5948 831.6266 905.8106 Red. masses -- 1.4223 5.3863 1.3947 Frc consts -- 0.5657 2.1948 0.6742 IR Inten -- 38.3559 2.4251 14.7291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.11 0.01 -0.00 0.01 -0.02 -0.00 2 8 0.00 -0.00 0.01 -0.04 0.06 0.00 -0.01 0.00 -0.01 3 6 -0.01 0.00 -0.03 -0.14 0.13 0.00 -0.00 -0.00 0.07 4 6 -0.00 -0.00 0.10 0.02 -0.02 -0.02 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.12 -0.04 -0.11 0.02 0.00 -0.00 0.02 6 6 -0.00 -0.01 -0.09 -0.10 -0.15 0.01 -0.00 0.00 -0.02 7 6 0.00 -0.00 0.04 0.06 -0.02 -0.00 -0.00 0.00 0.03 8 6 -0.01 0.01 0.00 -0.26 0.21 -0.00 0.00 0.00 -0.16 9 1 -0.03 0.00 0.03 -0.68 0.06 -0.02 -0.00 -0.01 0.95 10 6 0.01 0.00 0.02 0.15 0.08 -0.00 0.00 0.00 0.03 11 8 -0.00 0.00 -0.01 -0.05 -0.00 0.00 0.00 -0.00 -0.01 12 1 0.01 0.00 -0.15 0.22 0.04 0.02 0.00 0.00 -0.20 13 1 -0.01 -0.01 0.65 -0.22 -0.05 -0.10 -0.00 0.00 0.10 14 1 -0.00 -0.01 0.72 -0.03 -0.12 -0.09 -0.00 -0.00 -0.13 15 8 0.01 -0.01 -0.02 0.28 -0.17 0.01 0.00 0.01 0.00 16 1 -0.00 0.01 -0.00 0.07 0.17 -0.02 0.00 -0.02 0.00 17 1 0.01 0.01 -0.00 0.02 0.08 -0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 937.6138 947.9650 958.2848 Red. masses -- 1.3484 5.6657 4.2213 Frc consts -- 0.6984 2.9998 2.2839 IR Inten -- 0.9887 50.4639 8.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.16 0.38 0.01 0.03 0.22 -0.01 2 8 -0.00 0.00 0.00 0.16 -0.18 -0.03 0.15 0.03 -0.00 3 6 -0.00 0.00 -0.02 0.03 0.02 0.03 -0.09 -0.08 0.01 4 6 0.00 -0.00 -0.02 -0.01 0.03 -0.03 0.04 -0.04 -0.01 5 6 -0.00 -0.00 0.11 0.01 0.08 0.02 -0.03 -0.01 0.00 6 6 0.00 0.00 -0.12 -0.05 -0.17 -0.01 0.14 0.20 0.00 7 6 -0.00 0.00 -0.00 0.02 -0.03 0.00 -0.05 -0.01 0.00 8 6 -0.00 -0.00 0.04 0.08 0.19 -0.01 -0.16 -0.20 -0.01 9 1 -0.01 -0.00 -0.17 0.21 0.24 0.09 -0.51 -0.34 0.05 10 6 0.00 0.00 0.03 -0.09 -0.04 0.00 0.14 0.07 0.00 11 8 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.01 -0.00 12 1 0.00 0.00 -0.14 -0.17 0.01 -0.03 0.25 -0.00 -0.01 13 1 -0.01 -0.00 0.72 0.03 -0.24 0.05 0.16 0.18 -0.00 14 1 -0.01 -0.00 -0.63 0.39 0.22 -0.09 -0.42 -0.15 -0.02 15 8 0.00 0.00 0.01 -0.06 -0.23 0.02 -0.12 -0.11 0.02 16 1 0.01 -0.01 -0.00 -0.17 0.38 0.01 0.08 0.03 -0.00 17 1 -0.01 -0.01 -0.00 -0.09 0.17 0.00 0.12 -0.03 -0.01 22 23 24 A A A Frequencies -- 1021.2880 1057.9817 1111.5734 Red. masses -- 1.8079 4.3281 2.6426 Frc consts -- 1.1110 2.8543 1.9238 IR Inten -- 1.5765 118.6709 58.2232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.39 0.11 -0.09 -0.04 -0.02 0.03 2 8 -0.00 -0.00 -0.00 -0.20 0.05 0.04 0.07 0.09 -0.01 3 6 -0.00 -0.00 0.00 -0.05 -0.11 -0.00 -0.10 -0.15 -0.00 4 6 -0.00 -0.00 0.01 -0.10 0.04 0.00 0.15 -0.06 0.00 5 6 -0.00 0.00 0.01 0.01 0.02 0.00 0.01 0.07 0.00 6 6 0.00 0.00 -0.04 0.02 -0.04 -0.00 -0.04 -0.11 -0.00 7 6 -0.00 -0.00 0.11 -0.02 0.04 -0.00 -0.13 0.01 -0.00 8 6 0.00 0.00 -0.03 0.02 0.00 0.00 -0.07 0.11 0.00 9 1 0.00 -0.00 0.16 0.51 0.19 -0.01 0.48 0.33 0.01 10 6 0.00 0.00 -0.23 0.00 -0.00 0.00 0.10 0.03 0.00 11 8 -0.00 -0.00 0.06 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 12 1 -0.01 -0.00 0.93 0.02 -0.01 -0.01 0.19 -0.02 -0.00 13 1 -0.00 -0.00 0.21 0.05 -0.06 0.01 0.32 -0.42 -0.00 14 1 -0.00 0.00 -0.04 0.35 0.15 -0.00 -0.12 0.03 -0.00 15 8 -0.00 -0.00 -0.00 -0.11 -0.13 0.03 -0.05 0.05 -0.01 16 1 0.00 -0.00 -0.00 0.26 0.05 0.04 0.14 -0.32 -0.04 17 1 -0.00 0.00 -0.00 0.43 0.14 -0.05 -0.03 -0.24 -0.01 25 26 27 A A A Frequencies -- 1137.5670 1145.3543 1201.2134 Red. masses -- 1.4840 1.5480 1.2728 Frc consts -- 1.1314 1.1965 1.0820 IR Inten -- 8.7492 1.7895 3.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.18 -0.04 -0.00 -0.04 -0.01 -0.02 -0.00 2 8 -0.00 -0.01 -0.05 0.05 0.02 0.01 0.01 -0.01 0.03 3 6 -0.01 -0.01 -0.00 -0.04 -0.03 -0.00 -0.00 0.05 0.01 4 6 -0.02 0.02 -0.00 0.03 0.00 -0.00 -0.05 0.04 -0.01 5 6 0.02 -0.02 -0.00 0.10 -0.04 0.00 -0.00 -0.05 0.00 6 6 -0.02 0.01 0.00 -0.11 0.03 -0.00 0.02 0.00 0.00 7 6 -0.01 0.02 0.00 -0.07 0.04 -0.00 -0.09 0.01 -0.00 8 6 -0.01 -0.02 -0.00 -0.03 -0.06 -0.00 -0.00 -0.04 -0.00 9 1 0.04 -0.01 0.01 0.08 -0.02 -0.00 0.30 0.08 0.01 10 6 0.00 0.00 0.00 0.04 0.01 -0.00 0.04 0.01 -0.00 11 8 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 12 1 0.02 -0.01 -0.00 0.11 -0.04 0.00 0.11 -0.03 0.00 13 1 -0.13 0.10 -0.00 -0.48 0.34 -0.00 0.13 -0.10 0.00 14 1 0.20 0.05 0.00 0.70 0.18 0.00 -0.06 -0.07 -0.00 15 8 -0.01 -0.00 -0.05 0.01 0.00 0.01 0.03 -0.00 -0.03 16 1 0.56 0.24 -0.33 -0.15 -0.11 0.08 -0.28 0.68 0.02 17 1 -0.58 -0.23 -0.14 0.14 -0.00 0.04 0.20 -0.51 0.01 28 29 30 A A A Frequencies -- 1214.3500 1277.6285 1286.5291 Red. masses -- 1.7742 2.1043 2.4318 Frc consts -- 1.5415 2.0238 2.3715 IR Inten -- 0.7974 229.1054 271.1804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.00 2 8 0.02 -0.03 -0.03 0.07 0.03 -0.00 0.06 0.06 0.00 3 6 0.01 0.09 -0.00 -0.11 -0.08 -0.00 0.03 -0.17 -0.00 4 6 -0.11 0.06 0.00 -0.07 0.08 -0.00 -0.15 -0.02 -0.00 5 6 -0.00 -0.07 -0.00 -0.07 0.03 -0.00 -0.14 0.01 -0.00 6 6 0.04 0.01 -0.00 0.10 -0.02 0.00 0.08 -0.02 0.00 7 6 -0.14 0.03 -0.00 0.15 -0.08 0.00 0.06 0.15 0.00 8 6 -0.01 -0.06 -0.00 -0.08 -0.04 -0.00 -0.04 -0.01 -0.00 9 1 0.41 0.10 -0.00 0.66 0.24 0.01 -0.32 -0.12 0.00 10 6 0.06 0.02 0.00 -0.03 0.00 -0.00 -0.05 -0.02 -0.00 11 8 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.01 0.01 0.00 12 1 0.19 -0.06 -0.00 -0.23 0.13 -0.00 0.07 -0.09 0.00 13 1 0.24 -0.16 -0.00 -0.38 0.41 -0.00 0.42 -0.30 -0.00 14 1 -0.02 -0.08 0.00 -0.17 0.01 -0.00 0.61 0.30 0.01 15 8 0.07 -0.02 0.03 0.07 0.00 0.00 0.08 0.03 -0.00 16 1 0.09 -0.31 -0.00 -0.01 -0.05 -0.01 -0.05 0.06 -0.01 17 1 -0.25 0.68 0.01 0.02 -0.00 0.02 0.03 -0.02 0.03 31 32 33 A A A Frequencies -- 1381.7447 1430.7592 1432.5628 Red. masses -- 2.9894 1.3706 1.5910 Frc consts -- 3.3627 1.6531 1.9237 IR Inten -- 3.1179 0.0097 20.4800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 0.04 -0.10 -0.00 0.01 -0.01 0.00 2 8 -0.02 -0.03 -0.00 0.04 0.03 -0.00 0.01 0.01 0.00 3 6 0.04 -0.03 0.00 0.02 -0.06 -0.00 -0.07 0.02 -0.00 4 6 0.11 0.21 0.00 0.04 -0.01 0.00 -0.04 -0.08 -0.00 5 6 -0.00 -0.06 -0.00 0.02 0.03 0.00 0.02 0.04 0.00 6 6 0.03 -0.17 -0.00 -0.00 -0.03 -0.00 -0.02 0.05 0.00 7 6 0.04 0.23 0.00 0.01 0.02 0.00 0.04 -0.11 -0.00 8 6 -0.06 -0.07 -0.00 -0.04 0.01 -0.00 0.04 0.02 0.00 9 1 -0.03 -0.06 0.00 -0.02 0.02 0.00 0.07 0.02 0.00 10 6 -0.11 -0.04 -0.00 -0.00 0.00 -0.00 -0.08 -0.03 -0.00 11 8 0.03 0.05 0.00 0.00 -0.00 0.00 -0.01 0.09 0.00 12 1 0.52 -0.47 0.00 0.01 -0.01 0.00 0.75 -0.60 0.00 13 1 -0.26 0.06 -0.00 -0.11 0.05 -0.00 0.01 0.02 0.00 14 1 -0.38 -0.22 -0.00 -0.08 -0.01 -0.00 0.02 0.05 0.00 15 8 -0.03 -0.02 0.00 -0.07 -0.01 0.00 0.01 0.00 -0.00 16 1 0.01 -0.20 0.03 -0.24 0.64 0.01 0.02 0.06 -0.03 17 1 0.02 -0.16 -0.02 -0.24 0.65 0.00 0.02 0.05 0.02 34 35 36 A A A Frequencies -- 1474.5044 1518.2980 1544.2119 Red. masses -- 3.8513 3.0982 1.1455 Frc consts -- 4.9334 4.2079 1.6094 IR Inten -- 233.7175 135.2027 5.7614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.04 0.00 -0.00 -0.08 -0.03 0.01 2 8 -0.06 -0.03 0.00 -0.01 -0.04 -0.00 -0.02 -0.00 0.00 3 6 0.26 0.03 0.00 -0.02 0.19 0.00 0.02 0.03 0.00 4 6 0.07 -0.06 0.00 0.20 -0.08 0.00 0.04 -0.02 -0.00 5 6 -0.21 0.02 -0.00 -0.14 -0.08 -0.00 -0.03 -0.01 -0.00 6 6 0.24 -0.06 0.00 -0.05 0.07 0.00 0.01 -0.01 0.00 7 6 -0.17 -0.12 -0.00 0.17 0.04 0.00 0.01 0.01 0.00 8 6 -0.10 0.10 0.00 -0.15 -0.11 -0.00 -0.02 -0.01 -0.00 9 1 -0.02 0.16 -0.00 0.47 0.13 0.00 0.05 0.02 0.00 10 6 0.06 -0.01 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 11 8 -0.02 0.03 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 12 1 0.23 -0.13 0.00 -0.06 -0.00 -0.00 -0.01 0.01 -0.00 13 1 -0.41 0.51 -0.00 0.38 -0.27 0.00 0.00 0.00 0.00 14 1 0.32 0.23 0.00 0.47 0.14 0.00 0.06 0.02 0.00 15 8 -0.03 0.03 -0.00 -0.06 0.01 -0.00 -0.02 -0.01 0.00 16 1 -0.09 -0.10 0.10 -0.16 0.00 0.16 0.47 0.17 -0.49 17 1 -0.09 -0.13 -0.06 -0.22 -0.00 -0.11 0.59 0.21 0.32 37 38 39 A A A Frequencies -- 1631.7669 1655.1159 1750.5360 Red. masses -- 7.1133 7.3758 9.9502 Frc consts -- 11.1593 11.9046 17.9650 IR Inten -- 56.8455 24.1532 350.3605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.00 -0.05 0.00 -0.00 0.01 -0.00 -0.00 2 8 0.02 0.01 -0.00 -0.03 0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.29 -0.08 -0.00 0.35 -0.24 -0.00 -0.04 0.00 0.00 4 6 0.24 0.33 0.00 -0.02 0.31 0.00 0.04 0.02 0.00 5 6 -0.28 -0.22 -0.00 0.08 -0.16 0.00 -0.06 -0.02 -0.00 6 6 0.06 0.09 0.00 -0.23 0.26 -0.00 0.06 -0.00 0.00 7 6 -0.10 -0.15 -0.00 0.11 -0.26 -0.00 -0.01 -0.09 -0.00 8 6 0.32 0.09 0.00 -0.23 0.11 0.00 0.05 0.04 0.00 9 1 -0.34 -0.19 -0.00 0.09 0.27 0.00 -0.07 0.01 0.00 10 6 0.05 -0.06 0.00 -0.01 0.02 0.00 -0.35 0.61 0.00 11 8 -0.03 0.05 -0.00 -0.01 0.01 -0.00 0.21 -0.41 -0.00 12 1 -0.00 -0.02 -0.00 0.16 -0.10 0.00 0.50 -0.05 0.00 13 1 0.16 0.01 -0.00 0.41 -0.28 0.00 -0.01 0.04 -0.00 14 1 0.43 0.02 0.00 0.04 -0.20 -0.00 0.06 0.02 0.00 15 8 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.00 -0.00 16 1 -0.05 0.16 -0.02 0.02 -0.04 -0.06 -0.01 0.01 0.01 17 1 -0.06 0.22 0.02 0.08 -0.04 0.05 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 2886.2249 3026.0439 3101.4641 Red. masses -- 1.0828 1.0618 1.1097 Frc consts -- 5.3145 5.7284 6.2892 IR Inten -- 114.4437 100.2547 28.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.05 0.02 -0.05 -0.04 -0.01 -0.09 2 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.05 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 0.56 0.82 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 -0.23 -0.08 -0.30 0.58 0.20 0.69 17 1 0.00 0.00 -0.00 -0.36 -0.13 0.84 -0.15 -0.06 0.33 43 44 45 A A A Frequencies -- 3169.9263 3203.2529 3207.7659 Red. masses -- 1.0889 1.0934 1.0919 Frc consts -- 6.4467 6.6104 6.6199 IR Inten -- 4.0529 2.0475 4.0977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.02 0.00 0.03 -0.08 -0.00 -0.00 0.01 0.00 6 6 -0.05 -0.06 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.08 -0.00 9 1 0.00 -0.01 -0.00 -0.04 0.10 0.00 -0.36 0.92 0.01 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.63 0.75 0.01 0.13 0.14 0.00 -0.00 -0.01 -0.00 14 1 0.06 -0.18 -0.00 -0.34 0.91 0.00 0.04 -0.10 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 413.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 150.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 625.947217 2405.884063 3018.876472 X 0.999813 0.019273 -0.001282 Y -0.019274 0.999814 -0.000804 Z 0.001266 0.000828 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13837 0.03600 0.02869 Rotational constants (GHZ): 2.88322 0.75014 0.59782 Zero-point vibrational energy 327705.7 (Joules/Mol) 78.32353 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.88 148.24 262.00 284.75 328.89 (Kelvin) 512.60 542.98 624.64 665.58 859.15 862.87 913.18 1058.54 1078.15 1146.85 1182.09 1196.53 1303.26 1349.02 1363.91 1378.76 1469.41 1522.20 1599.31 1636.71 1647.91 1728.28 1747.18 1838.22 1851.03 1988.02 2058.54 2061.14 2121.48 2184.49 2221.78 2347.75 2381.34 2518.63 4152.63 4353.80 4462.32 4560.82 4608.77 4615.26 Zero-point correction= 0.124816 (Hartree/Particle) Thermal correction to Energy= 0.140311 Thermal correction to Enthalpy= 0.141619 Thermal correction to Gibbs Free Energy= 0.072437 Sum of electronic and zero-point Energies= -534.143198 Sum of electronic and thermal Energies= -534.127703 Sum of electronic and thermal Enthalpies= -534.126395 Sum of electronic and thermal Free Energies= -534.195578 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.047 43.405 105.115 Electronic 0.000 0.000 0.000 Translational 1.231 2.981 42.546 Rotational 1.231 2.981 30.869 Vibrational 85.585 37.444 31.700 Vibration 1 0.824 1.980 5.044 Vibration 2 0.830 1.966 4.034 Vibration 3 0.848 1.922 2.925 Vibration 4 0.853 1.910 2.765 Vibration 5 0.864 1.885 2.491 Vibration 6 0.923 1.751 1.681 Vibration 7 0.936 1.724 1.581 Vibration 8 0.972 1.648 1.344 Vibration 9 0.991 1.608 1.241 Vibration 10 1.097 1.403 0.855 Vibration 11 1.100 1.398 0.849 Vibration 12 1.131 1.343 0.771 Vibration 13 1.227 1.181 0.585 Vibration 14 1.241 1.159 0.563 Vibration 15 1.291 1.084 0.494 Vibration 16 1.317 1.046 0.462 Vibration 17 1.328 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.884878D-24 -24.053117 -55.384348 Total V=0 0.247183D+18 17.393018 40.048904 Vib (Bot) 0.435933D-38 -38.360580 -88.328501 Vib (Bot) 1 0.463783D+01 0.666315 1.534246 Vib (Bot) 2 0.277113D+01 0.442658 1.019257 Vib (Bot) 3 0.155024D+01 0.190399 0.438410 Vib (Bot) 4 0.142205D+01 0.152915 0.352100 Vib (Bot) 5 0.122317D+01 0.087485 0.201442 Vib (Bot) 6 0.756211D+00 -0.121357 -0.279435 Vib (Bot) 7 0.708476D+00 -0.149675 -0.344640 Vib (Bot) 8 0.602132D+00 -0.220308 -0.507278 Vib (Bot) 9 0.558119D+00 -0.253273 -0.583182 Vib (Bot) 10 0.403844D+00 -0.393787 -0.906727 Vib (Bot) 11 0.401517D+00 -0.396296 -0.912506 Vib (Bot) 12 0.371771D+00 -0.429725 -0.989479 Vib (Bot) 13 0.300794D+00 -0.521730 -1.201328 Vib (Bot) 14 0.292607D+00 -0.533715 -1.228923 Vib (Bot) 15 0.266021D+00 -0.575085 -1.324181 Vib (Bot) 16 0.253532D+00 -0.595966 -1.372264 Vib (Bot) 17 0.248623D+00 -0.604458 -1.391817 Vib (V=0) 0.121774D+04 3.085554 7.104751 Vib (V=0) 1 0.516470D+01 0.713045 1.641848 Vib (V=0) 2 0.331588D+01 0.520599 1.198723 Vib (V=0) 3 0.212888D+01 0.328151 0.755595 Vib (V=0) 4 0.200739D+01 0.302632 0.696836 Vib (V=0) 5 0.182141D+01 0.260409 0.599613 Vib (V=0) 6 0.140656D+01 0.148159 0.341148 Vib (V=0) 7 0.136714D+01 0.135814 0.312723 Vib (V=0) 8 0.128266D+01 0.108113 0.248939 Vib (V=0) 9 0.124933D+01 0.096678 0.222608 Vib (V=0) 10 0.114272D+01 0.057940 0.133412 Vib (V=0) 11 0.114126D+01 0.057385 0.132134 Vib (V=0) 12 0.112307D+01 0.050406 0.116064 Vib (V=0) 13 0.108350D+01 0.034831 0.080201 Vib (V=0) 14 0.107933D+01 0.033153 0.076337 Vib (V=0) 15 0.106636D+01 0.027905 0.064254 Vib (V=0) 16 0.106061D+01 0.025554 0.058840 Vib (V=0) 17 0.105840D+01 0.024651 0.056761 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163123D+09 8.212516 18.910018 Rotational 0.124436D+07 6.094947 14.034135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039636 -0.000017319 -0.000114529 2 8 -0.000000279 0.000008998 0.000078966 3 6 -0.000023442 -0.000009038 -0.000060396 4 6 0.000014408 0.000007308 0.000065481 5 6 0.000022009 0.000004508 0.000019175 6 6 0.000008666 -0.000007409 -0.000038851 7 6 -0.000045950 0.000005669 0.000014132 8 6 0.000050614 0.000001000 0.000021299 9 1 -0.000006230 -0.000001256 -0.000002549 10 6 0.000005917 0.000000717 0.000003259 11 8 0.000000929 -0.000000702 -0.000000490 12 1 -0.000001490 0.000000966 0.000000550 13 1 -0.000000677 0.000001607 0.000004211 14 1 -0.000004228 -0.000000314 -0.000004016 15 8 -0.000061687 0.000005358 -0.000011452 16 1 0.000000485 0.000000160 0.000010319 17 1 0.000001319 -0.000000254 0.000014891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114529 RMS 0.000028851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067393 RMS 0.000012235 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00066 0.00725 0.01527 0.01595 0.01708 Eigenvalues --- 0.01814 0.01913 0.02167 0.02438 0.02776 Eigenvalues --- 0.02968 0.07567 0.08010 0.09615 0.10050 Eigenvalues --- 0.10278 0.10794 0.11573 0.12125 0.13971 Eigenvalues --- 0.17053 0.18134 0.19024 0.19381 0.21489 Eigenvalues --- 0.22280 0.23420 0.26870 0.29011 0.29759 Eigenvalues --- 0.30273 0.30867 0.32632 0.34585 0.35383 Eigenvalues --- 0.35975 0.36338 0.37409 0.38325 0.40667 Eigenvalues --- 0.43172 0.44948 0.47543 0.51472 0.82116 Angle between quadratic step and forces= 44.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010097 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70223 0.00007 0.00000 0.00041 0.00041 2.70264 R2 2.71766 -0.00004 0.00000 -0.00030 -0.00030 2.71736 R3 2.05954 -0.00000 0.00000 -0.00002 -0.00002 2.05952 R4 2.06746 -0.00001 0.00000 -0.00002 -0.00002 2.06744 R5 2.59319 -0.00001 0.00000 -0.00009 -0.00009 2.59310 R6 2.63595 -0.00002 0.00000 -0.00011 -0.00011 2.63584 R7 2.58429 0.00003 0.00000 0.00011 0.00011 2.58440 R8 2.60189 0.00001 0.00000 0.00003 0.00003 2.60191 R9 2.57602 0.00004 0.00000 0.00018 0.00018 2.57620 R10 2.64336 -0.00002 0.00000 -0.00008 -0.00008 2.64328 R11 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 R12 2.63603 0.00002 0.00000 0.00009 0.00009 2.63613 R13 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R14 2.66777 -0.00002 0.00000 -0.00011 -0.00011 2.66766 R15 2.78219 0.00001 0.00000 0.00003 0.00003 2.78222 R16 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R17 2.28992 -0.00000 0.00000 -0.00001 -0.00001 2.28992 R18 2.09750 -0.00000 0.00000 -0.00001 -0.00001 2.09750 A1 1.87616 -0.00001 0.00000 -0.00002 -0.00002 1.87614 A2 1.91268 -0.00001 0.00000 -0.00016 -0.00016 1.91252 A3 1.91457 -0.00001 0.00000 -0.00023 -0.00023 1.91434 A4 1.90616 0.00001 0.00000 0.00014 0.00014 1.90630 A5 1.90408 0.00001 0.00000 0.00016 0.00016 1.90425 A6 1.94872 0.00001 0.00000 0.00010 0.00010 1.94882 A7 1.85356 -0.00001 0.00000 -0.00013 -0.00013 1.85343 A8 1.90925 0.00001 0.00000 0.00012 0.00012 1.90937 A9 2.24293 -0.00000 0.00000 0.00001 0.00001 2.24293 A10 2.13080 -0.00001 0.00000 -0.00012 -0.00012 2.13067 A11 2.13333 0.00001 0.00000 0.00012 0.00012 2.13344 A12 1.91682 -0.00000 0.00000 -0.00006 -0.00006 1.91676 A13 2.23290 -0.00001 0.00000 -0.00006 -0.00006 2.23284 A14 2.03162 -0.00000 0.00000 -0.00002 -0.00002 2.03160 A15 2.11976 -0.00001 0.00000 -0.00006 -0.00006 2.11969 A16 2.13181 0.00001 0.00000 0.00009 0.00009 2.13190 A17 2.12277 -0.00000 0.00000 -0.00004 -0.00004 2.12273 A18 2.08312 0.00001 0.00000 0.00007 0.00007 2.08320 A19 2.07729 -0.00000 0.00000 -0.00003 -0.00003 2.07725 A20 2.11189 0.00000 0.00000 0.00002 0.00002 2.11191 A21 2.07806 -0.00001 0.00000 -0.00006 -0.00006 2.07800 A22 2.09323 0.00001 0.00000 0.00004 0.00004 2.09328 A23 2.03596 0.00001 0.00000 0.00005 0.00005 2.03601 A24 2.14735 -0.00001 0.00000 -0.00010 -0.00010 2.14724 A25 2.09988 0.00000 0.00000 0.00005 0.00005 2.09993 A26 2.18245 0.00000 0.00000 0.00001 0.00001 2.18245 A27 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 A28 2.10224 -0.00000 0.00000 -0.00000 -0.00000 2.10223 A29 1.85256 0.00001 0.00000 0.00005 0.00005 1.85260 D1 0.16648 -0.00000 0.00000 0.00017 0.00017 0.16665 D2 2.23616 0.00000 0.00000 0.00024 0.00024 2.23640 D3 -1.90176 -0.00000 0.00000 0.00011 0.00011 -1.90165 D4 -0.16365 0.00000 0.00000 -0.00022 -0.00022 -0.16387 D5 -2.23752 0.00001 0.00000 -0.00010 -0.00010 -2.23762 D6 1.91134 -0.00001 0.00000 -0.00042 -0.00042 1.91092 D7 -0.10750 0.00000 0.00000 -0.00005 -0.00005 -0.10755 D8 3.05618 0.00000 0.00000 -0.00007 -0.00007 3.05611 D9 -3.12013 -0.00000 0.00000 -0.00006 -0.00006 -3.12019 D10 0.00499 0.00000 0.00000 -0.00008 -0.00008 0.00491 D11 0.00106 0.00000 0.00000 -0.00004 -0.00004 0.00102 D12 3.12618 0.00000 0.00000 -0.00006 -0.00006 3.12612 D13 3.11893 -0.00000 0.00000 0.00004 0.00004 3.11897 D14 -0.02023 0.00000 0.00000 0.00006 0.00006 -0.02017 D15 0.00193 -0.00000 0.00000 0.00002 0.00002 0.00195 D16 -3.13723 0.00000 0.00000 0.00004 0.00004 -3.13719 D17 -0.00284 0.00000 0.00000 0.00004 0.00004 -0.00280 D18 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D19 -3.12478 -0.00000 0.00000 0.00006 0.00006 -3.12472 D20 0.01624 -0.00000 0.00000 0.00002 0.00002 0.01626 D21 0.09914 0.00000 0.00000 0.00020 0.00020 0.09934 D22 -3.06012 0.00000 0.00000 0.00018 0.00018 -3.05993 D23 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00164 D24 -3.13808 -0.00000 0.00000 -0.00001 -0.00001 -3.13808 D25 -3.13936 -0.00000 0.00000 0.00002 0.00002 -3.13934 D26 0.00409 0.00000 0.00000 0.00003 0.00003 0.00412 D27 0.00130 0.00000 0.00000 -0.00001 -0.00001 0.00129 D28 -3.14109 0.00000 0.00000 -0.00001 -0.00001 -3.14110 D29 3.14104 -0.00000 0.00000 -0.00002 -0.00002 3.14102 D30 -0.00135 -0.00000 0.00000 -0.00002 -0.00002 -0.00137 D31 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00305 D32 3.13617 -0.00000 0.00000 -0.00001 -0.00001 3.13616 D33 3.13933 0.00000 0.00000 0.00001 0.00001 3.13934 D34 -0.00462 -0.00000 0.00000 -0.00001 -0.00001 -0.00463 D35 3.13968 0.00000 0.00000 0.00006 0.00006 3.13975 D36 -0.00225 0.00000 0.00000 0.00006 0.00006 -0.00219 D37 -0.00270 0.00000 0.00000 0.00006 0.00006 -0.00263 D38 3.13856 0.00000 0.00000 0.00006 0.00006 3.13861 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-4.139171D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0001 ! ! R2 R(1,15) 1.4381 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3723 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3675 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3632 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0816 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0841 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4117 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4723 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0817 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2118 -DE/DX = 0.0 ! ! R18 R(10,12) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.4959 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.5884 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.6967 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.2147 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.096 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.6534 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.2014 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.3921 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.5102 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0856 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.2306 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.8258 -DE/DX = 0.0 ! ! A13 A(5,4,15) 127.9358 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.4032 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.4532 -DE/DX = 0.0 ! ! A16 A(6,5,14) 122.1437 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.6259 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.3541 -DE/DX = 0.0 ! ! A19 A(7,6,13) 119.0199 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0025 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0641 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9334 -DE/DX = 0.0 ! ! A23 A(3,8,7) 116.652 -DE/DX = 0.0 ! ! A24 A(3,8,9) 123.0338 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.314 -DE/DX = 0.0 ! ! A26 A(7,10,11) 125.0451 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.5057 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.4492 -DE/DX = 0.0 ! ! A29 A(1,15,4) 106.1437 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 9.5386 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 128.1224 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -108.9629 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) -9.3765 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -128.2006 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 109.5115 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -6.1595 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 175.1061 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -178.7702 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) 0.2859 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.0609 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) 179.117 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 178.7017 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -1.1592 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) 0.1107 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) -179.7501 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.1628 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 179.8045 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) -179.0369 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) 0.9304 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) 5.6806 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) -175.3318 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0949 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) -179.7985 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) -179.8721 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.2344 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0747 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.971 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.9685 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) -0.0772 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.1756 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 179.6893 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.8704 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.2647 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) 179.8907 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) -0.1288 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) -0.1545 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) 179.8261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167791D+01 0.426482D+01 0.142259D+02 x -0.116479D+00 -0.296060D+00 -0.987550D+00 y -0.140100D+00 -0.356098D+00 -0.118781D+01 z -0.166799D+01 -0.423960D+01 -0.141418D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.106139D+03 0.157281D+02 0.174999D+02 aniso 0.837381D+02 0.124087D+02 0.138065D+02 xx 0.119711D+03 0.177394D+02 0.197377D+02 yx -0.306026D+01 -0.453484D+00 -0.504569D+00 yy 0.595104D+02 0.881852D+01 0.981193D+01 zx 0.229962D+02 0.340769D+01 0.379156D+01 zy 0.857935D+01 0.127133D+01 0.141454D+01 zz 0.139195D+03 0.206265D+02 0.229501D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00549001 0.01669708 -0.00875534 8 -0.18144716 0.11612280 -2.70267386 6 2.25078810 0.24770723 -3.59236403 6 3.91290217 0.50020955 -1.56213001 6 6.48389568 0.72432142 -1.89316326 6 7.35616669 0.67934418 -4.38804883 6 5.70346797 0.42471104 -6.42579817 6 3.07262366 0.20460805 -6.04211122 1 1.80927131 0.01762563 -7.63816099 6 6.73758461 0.38899776 -9.00841659 8 5.49463728 0.17475076 -10.91968229 1 8.82381035 0.57940078 -9.11293444 1 9.36544910 0.84280757 -4.75250201 1 7.75064879 0.92485894 -0.30173319 8 2.59300414 0.52321896 0.64993399 1 -1.20113992 1.46487001 0.82103905 1 -0.50404392 -1.87357115 0.65580483 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167791D+01 0.426482D+01 0.142259D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.167791D+01 0.426482D+01 0.142259D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.106139D+03 0.157281D+02 0.174999D+02 aniso 0.837381D+02 0.124087D+02 0.138065D+02 xx 0.116641D+03 0.172844D+02 0.192315D+02 yx 0.525714D+01 0.779028D+00 0.866786D+00 yy 0.586676D+02 0.869364D+01 0.967298D+01 zx -0.210355D+02 -0.311713D+01 -0.346828D+01 zy 0.140212D+01 0.207772D+00 0.231178D+00 zz 0.143108D+03 0.212064D+02 0.235953D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\02-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H6O3 piperonal 413 K\\0,1\C,0.0032454804,-0.0084264179, 0.005141807\O,0.0036757164,0.0584606088,1.433533223\C,1.3205339354,0.0 2464187,1.8180189977\C,2.1237689686,-0.2007708845,0.700116788\C,3.4934 974952,-0.3082792477,0.7897130412\C,4.0455484119,-0.1756680289,2.06811 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WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 50 minutes 28.3 seconds. Elapsed time: 0 days 0 hours 50 minutes 39.6 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 12:34:48 2026.