Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556297/Gau-4602.inp" -scrdir="/scratch/webmo-13362/556297/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4603. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C8H9O2N phenacetin isomer 2 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 O 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 6 B13 5 A12 4 D11 0 H 5 B14 4 A13 9 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52636 B2 1.46729 B3 1.48861 B4 1.41538 B5 1.40975 B6 1.40413 B7 1.40632 B8 1.40745 B9 1.0885 B10 1.088 B11 1.4464 B12 1.01288 B13 1.08739 B14 1.08065 B15 1.0415 B16 1.24537 B17 1.08947 B18 1.0927 B19 1.0927 A1 116.64824 A2 127.10779 A3 123.99098 A4 120.00293 A5 120.04994 A6 120.35683 A7 119.68307 A8 119.61563 A9 120.23293 A10 118.64229 A11 114.56487 A12 120.05253 A13 120.34205 A14 116.31527 A15 120.05965 A16 108.5846 A17 109.96847 A18 109.96847 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 -60.05236 D17 60.05236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 estimate D2E/DX2 ! ! R2 R(1,18) 1.0895 estimate D2E/DX2 ! ! R3 R(1,19) 1.0927 estimate D2E/DX2 ! ! R4 R(1,20) 1.0927 estimate D2E/DX2 ! ! R5 R(2,3) 1.4673 estimate D2E/DX2 ! ! R6 R(2,17) 1.2454 estimate D2E/DX2 ! ! R7 R(3,4) 1.4886 estimate D2E/DX2 ! ! R8 R(3,16) 1.0415 estimate D2E/DX2 ! ! R9 R(4,5) 1.4154 estimate D2E/DX2 ! ! R10 R(4,9) 1.4114 estimate D2E/DX2 ! ! R11 R(5,6) 1.4097 estimate D2E/DX2 ! ! R12 R(5,15) 1.0807 estimate D2E/DX2 ! ! R13 R(6,7) 1.4041 estimate D2E/DX2 ! ! R14 R(6,14) 1.0874 estimate D2E/DX2 ! ! R15 R(7,8) 1.4063 estimate D2E/DX2 ! ! R16 R(7,12) 1.4464 estimate D2E/DX2 ! ! R17 R(8,9) 1.4074 estimate D2E/DX2 ! ! R18 R(8,11) 1.088 estimate D2E/DX2 ! ! R19 R(9,10) 1.0885 estimate D2E/DX2 ! ! R20 R(12,13) 1.0129 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.5846 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.9685 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.9685 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.6267 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.6267 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.0541 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.6482 estimate D2E/DX2 ! ! A8 A(1,2,17) 120.0596 estimate D2E/DX2 ! ! A9 A(3,2,17) 123.2921 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.1078 estimate D2E/DX2 ! ! A11 A(2,3,16) 116.5769 estimate D2E/DX2 ! ! A12 A(4,3,16) 116.3153 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.991 estimate D2E/DX2 ! ! A14 A(3,4,9) 116.6217 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.3873 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0029 estimate D2E/DX2 ! ! A17 A(4,5,15) 120.342 estimate D2E/DX2 ! ! A18 A(6,5,15) 119.655 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0499 estimate D2E/DX2 ! ! A20 A(5,6,14) 120.0525 estimate D2E/DX2 ! ! A21 A(7,6,14) 119.8975 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.3568 estimate D2E/DX2 ! ! A23 A(6,7,12) 118.6423 estimate D2E/DX2 ! ! A24 A(8,7,12) 121.0009 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.6831 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.2329 estimate D2E/DX2 ! ! A27 A(9,8,11) 120.084 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.52 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.8644 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.6156 estimate D2E/DX2 ! ! A31 A(7,12,13) 114.5649 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 0.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -60.0524 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 119.9476 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 60.0524 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -119.9476 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,16) 0.0 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D13 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(16,3,4,9) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,15) 0.0 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(9,4,5,15) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,14) 180.0 estimate D2E/DX2 ! ! D25 D(15,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(15,5,6,14) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D29 D(14,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(14,6,7,12) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(8,7,12,13) 180.0 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D39 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.526362 3 7 0 1.311427 0.000000 2.184457 4 6 0 1.581671 0.000000 3.648329 5 6 0 0.571294 0.000000 4.639511 6 6 0 0.923019 0.000000 6.004678 7 6 0 2.275412 0.000000 6.382332 8 6 0 3.286336 0.000000 5.404700 9 6 0 2.937324 0.000000 4.041213 10 1 0 3.720679 0.000000 3.285438 11 1 0 4.333614 0.000000 5.699593 12 8 0 2.601764 0.000000 7.791435 13 1 0 1.799325 0.000000 8.409504 14 1 0 0.147440 0.000000 6.766840 15 1 0 -0.471518 0.000000 4.356040 16 1 0 2.145666 0.000000 1.560939 17 8 0 -1.077876 0.000000 2.150171 18 1 0 -1.032654 0.000000 -0.347217 19 1 0 0.512692 0.889885 -0.373161 20 1 0 0.512692 -0.889885 -0.373161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526362 0.000000 3 N 2.547881 1.467287 0.000000 4 C 3.976429 2.646589 1.488608 0.000000 5 C 4.674552 3.165134 2.564193 1.415381 0.000000 6 C 6.075205 4.572448 3.839915 2.446671 1.409748 7 C 6.775814 5.362643 4.307136 2.820646 2.437507 8 C 6.325408 5.083455 3.777595 2.447595 2.820810 9 C 4.995926 3.866827 2.468011 1.411436 2.440503 10 H 4.963623 4.115556 2.648896 2.169572 3.428139 11 H 7.159998 6.016317 4.635708 3.432327 3.908814 12 O 8.214355 6.783828 5.753535 4.266839 3.749324 13 H 8.599844 7.114437 6.244137 4.766147 3.964960 14 H 6.768446 5.242552 4.727906 3.432510 2.169143 15 H 4.381485 2.868695 2.809745 2.171737 1.080654 16 H 2.653377 2.145944 1.041503 2.162242 3.457782 17 O 2.405213 1.245373 2.389550 3.052486 2.986064 18 H 1.089465 2.139316 3.450231 4.774840 5.238331 19 H 1.092702 2.159383 2.823346 4.255232 5.091386 20 H 1.092702 2.159383 2.823346 4.255232 5.091386 6 7 8 9 10 6 C 0.000000 7 C 1.404133 0.000000 8 C 2.438287 1.406319 0.000000 9 C 2.812938 2.432892 1.407446 0.000000 10 H 3.901431 3.417535 2.163313 1.088504 0.000000 11 H 3.424213 2.168485 1.088004 2.167914 2.490750 12 O 2.451670 1.446401 2.482971 3.765204 4.642841 13 H 2.559512 2.082327 3.352619 4.514090 5.472444 14 H 1.087388 2.162431 3.421709 3.900319 4.988806 15 H 2.159338 3.413427 3.901430 3.423349 4.326743 16 H 4.608870 4.823139 4.009442 2.603552 2.335501 17 O 4.342903 5.399604 5.444108 4.438228 4.931020 18 H 6.646144 7.498675 7.192929 5.917689 5.982505 19 H 6.452681 7.038164 6.470601 5.114434 4.946557 20 H 6.452681 7.038164 6.470601 5.114434 4.946557 11 12 13 14 15 11 H 0.000000 12 O 2.715715 0.000000 13 H 3.710288 1.012876 0.000000 14 H 4.320077 2.659605 2.329607 0.000000 15 H 4.989432 4.609447 4.646213 2.488989 0.000000 16 H 4.681407 6.247168 6.857317 5.576227 3.829131 17 O 6.471678 6.735251 6.888943 4.776509 2.287691 18 H 8.084600 8.913285 9.203275 7.211271 4.736613 19 H 7.229778 8.474476 8.920903 7.204506 4.911813 20 H 7.229778 8.474476 8.920903 7.204506 4.911813 16 17 18 19 20 16 H 0.000000 17 O 3.276952 0.000000 18 H 3.707125 2.497798 0.000000 19 H 2.683140 3.112716 1.783441 0.000000 20 H 2.683140 3.112716 1.783441 1.779770 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764463 1.686847 0.000000 2 6 0 -2.634270 0.660961 0.000000 3 7 0 -1.265557 1.189692 0.000000 4 6 0 0.000000 0.405908 0.000000 5 6 0 0.054833 -1.008410 0.000000 6 6 0 1.302068 -1.665521 0.000000 7 6 0 2.490662 -0.917969 0.000000 8 6 0 2.446229 0.487648 0.000000 9 6 0 1.202061 1.145638 0.000000 10 1 0 1.168951 2.233638 0.000000 11 1 0 3.368471 1.064902 0.000000 12 8 0 3.753376 -1.623397 0.000000 13 1 0 3.671696 -2.632974 0.000000 14 1 0 1.345135 -2.752056 0.000000 15 1 0 -0.855950 -1.590036 0.000000 16 1 0 -1.166539 2.226478 0.000000 17 8 0 -2.896825 -0.556421 0.000000 18 1 0 -4.715620 1.155588 0.000000 19 1 0 -3.696184 2.317275 0.889885 20 1 0 -3.696184 2.317275 -0.889885 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4730178 0.5157033 0.4503051 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 557.4908637754 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 183 RedAO= T EigKep= 4.56D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.458997116 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0110 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16893 -19.12586 -14.37862 -10.30647 -10.25183 Alpha occ. eigenvalues -- -10.24092 -10.20168 -10.20106 -10.19696 -10.19424 Alpha occ. eigenvalues -- -10.19147 -1.02242 -1.01392 -0.90786 -0.83783 Alpha occ. eigenvalues -- -0.75446 -0.74734 -0.71901 -0.62204 -0.60955 Alpha occ. eigenvalues -- -0.56262 -0.53049 -0.52272 -0.47968 -0.45299 Alpha occ. eigenvalues -- -0.45052 -0.44434 -0.42611 -0.42267 -0.40121 Alpha occ. eigenvalues -- -0.39424 -0.39365 -0.37066 -0.36586 -0.33696 Alpha occ. eigenvalues -- -0.33372 -0.27961 -0.25412 -0.25207 -0.20440 Alpha virt. eigenvalues -- -0.00775 -0.00702 0.03548 0.05334 0.06784 Alpha virt. eigenvalues -- 0.08828 0.12003 0.13745 0.15544 0.15806 Alpha virt. eigenvalues -- 0.17039 0.17259 0.17261 0.20815 0.21761 Alpha virt. eigenvalues -- 0.22883 0.27931 0.30825 0.31394 0.33098 Alpha virt. eigenvalues -- 0.34951 0.37778 0.49316 0.51667 0.52056 Alpha virt. eigenvalues -- 0.52167 0.53641 0.54633 0.54945 0.56330 Alpha virt. eigenvalues -- 0.58303 0.58867 0.59499 0.59792 0.60592 Alpha virt. eigenvalues -- 0.62252 0.62987 0.63373 0.65097 0.66943 Alpha virt. eigenvalues -- 0.70261 0.72702 0.75919 0.77342 0.80859 Alpha virt. eigenvalues -- 0.81453 0.82222 0.83177 0.85247 0.85980 Alpha virt. eigenvalues -- 0.86313 0.88592 0.89066 0.89832 0.94013 Alpha virt. eigenvalues -- 0.94480 0.96116 0.96567 0.97993 1.00175 Alpha virt. eigenvalues -- 1.01347 1.02660 1.06927 1.13169 1.15489 Alpha virt. eigenvalues -- 1.16853 1.23141 1.24047 1.24279 1.30260 Alpha virt. eigenvalues -- 1.30471 1.34298 1.35130 1.37214 1.38633 Alpha virt. eigenvalues -- 1.44584 1.44751 1.45324 1.48288 1.50688 Alpha virt. eigenvalues -- 1.50870 1.57188 1.63604 1.65504 1.71530 Alpha virt. eigenvalues -- 1.74666 1.75717 1.78118 1.80187 1.80527 Alpha virt. eigenvalues -- 1.81930 1.83089 1.86671 1.91149 1.93042 Alpha virt. eigenvalues -- 1.93228 1.94870 1.96855 2.00797 2.02969 Alpha virt. eigenvalues -- 2.03254 2.08109 2.11007 2.12249 2.13828 Alpha virt. eigenvalues -- 2.15851 2.21368 2.28600 2.29001 2.29094 Alpha virt. eigenvalues -- 2.31848 2.32455 2.37280 2.38314 2.39994 Alpha virt. eigenvalues -- 2.43994 2.48006 2.56153 2.59925 2.61462 Alpha virt. eigenvalues -- 2.62735 2.63721 2.68286 2.73086 2.75895 Alpha virt. eigenvalues -- 2.84077 2.88915 2.94111 2.95186 3.00813 Alpha virt. eigenvalues -- 3.18420 3.38344 3.89645 3.97270 4.04697 Alpha virt. eigenvalues -- 4.07675 4.10990 4.15081 4.19570 4.32477 Alpha virt. eigenvalues -- 4.38038 4.47089 4.73525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304620 0.339231 -0.106306 0.003446 0.000223 0.000003 2 C 0.339231 4.371347 0.227013 -0.018014 -0.001728 0.000221 3 N -0.106306 0.227013 7.279398 0.227339 -0.053759 0.004455 4 C 0.003446 -0.018014 0.227339 4.546212 0.550229 -0.019893 5 C 0.000223 -0.001728 -0.053759 0.550229 5.030956 0.437200 6 C 0.000003 0.000221 0.004455 -0.019893 0.437200 5.110480 7 C 0.000000 0.000001 0.000180 -0.033628 -0.009909 0.495818 8 C 0.000000 -0.000058 0.004385 -0.018074 -0.038381 -0.058955 9 C -0.000187 0.003324 -0.050762 0.507458 -0.052957 -0.040190 10 H -0.000001 0.000097 -0.008567 -0.043711 0.005772 0.000340 11 H -0.000000 0.000000 -0.000077 0.003917 0.000031 0.006194 12 O 0.000000 0.000000 -0.000000 0.000036 0.004609 -0.049305 13 H -0.000000 0.000000 -0.000000 -0.000028 0.000569 -0.001449 14 H -0.000000 -0.000000 -0.000073 0.003024 -0.034040 0.350428 15 H 0.000411 0.001777 -0.010491 -0.026875 0.338330 -0.035642 16 H 0.003483 -0.017338 0.289107 -0.025109 0.003657 -0.000028 17 O -0.074670 0.567832 -0.078116 -0.001566 -0.007922 0.000610 18 H 0.361426 -0.020783 0.003966 -0.000053 -0.000002 -0.000000 19 H 0.352264 -0.023869 0.003258 -0.000073 -0.000008 -0.000000 20 H 0.352264 -0.023869 0.003258 -0.000073 -0.000008 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000187 -0.000001 -0.000000 0.000000 2 C 0.000001 -0.000058 0.003324 0.000097 0.000000 0.000000 3 N 0.000180 0.004385 -0.050762 -0.008567 -0.000077 -0.000000 4 C -0.033628 -0.018074 0.507458 -0.043711 0.003917 0.000036 5 C -0.009909 -0.038381 -0.052957 0.005772 0.000031 0.004609 6 C 0.495818 -0.058955 -0.040190 0.000340 0.006194 -0.049305 7 C 4.498933 0.541072 -0.018943 0.003779 -0.033493 0.250839 8 C 0.541072 4.931564 0.522782 -0.035981 0.348518 -0.041289 9 C -0.018943 0.522782 5.014730 0.347612 -0.041753 0.002642 10 H 0.003779 -0.035981 0.347612 0.601983 -0.006014 -0.000036 11 H -0.033493 0.348518 -0.041753 -0.006014 0.577714 -0.001018 12 O 0.250839 -0.041289 0.002642 -0.000036 -0.001018 8.291046 13 H -0.024948 0.003645 -0.000109 0.000003 -0.000225 0.231384 14 H -0.043523 0.005087 0.000559 0.000012 -0.000162 -0.006156 15 H 0.003202 0.000172 0.005422 -0.000142 0.000009 -0.000037 16 H -0.000010 -0.000027 -0.002993 0.007044 -0.000008 -0.000000 17 O -0.000001 -0.000002 0.000246 0.000003 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000002 -0.000002 0.000000 -0.000000 20 H -0.000000 -0.000000 0.000002 -0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000411 0.003483 -0.074670 0.361426 2 C 0.000000 -0.000000 0.001777 -0.017338 0.567832 -0.020783 3 N -0.000000 -0.000073 -0.010491 0.289107 -0.078116 0.003966 4 C -0.000028 0.003024 -0.026875 -0.025109 -0.001566 -0.000053 5 C 0.000569 -0.034040 0.338330 0.003657 -0.007922 -0.000002 6 C -0.001449 0.350428 -0.035642 -0.000028 0.000610 -0.000000 7 C -0.024948 -0.043523 0.003202 -0.000010 -0.000001 -0.000000 8 C 0.003645 0.005087 0.000172 -0.000027 -0.000002 -0.000000 9 C -0.000109 0.000559 0.005422 -0.002993 0.000246 0.000001 10 H 0.000003 0.000012 -0.000142 0.007044 0.000003 0.000000 11 H -0.000225 -0.000162 0.000009 -0.000008 -0.000000 0.000000 12 O 0.231384 -0.006156 -0.000037 -0.000000 0.000000 -0.000000 13 H 0.381912 0.005621 -0.000008 0.000000 0.000000 0.000000 14 H 0.005621 0.596142 -0.005217 0.000002 -0.000003 0.000000 15 H -0.000008 -0.005217 0.518415 -0.000068 0.024731 0.000002 16 H 0.000000 0.000002 -0.000068 0.414635 0.002552 -0.000191 17 O 0.000000 -0.000003 0.024731 0.002552 8.041812 0.005219 18 H 0.000000 0.000000 0.000002 -0.000191 0.005219 0.494117 19 H -0.000000 0.000000 -0.000012 0.000383 0.001274 -0.020622 20 H -0.000000 0.000000 -0.000012 0.000383 0.001274 -0.020622 19 20 1 C 0.352264 0.352264 2 C -0.023869 -0.023869 3 N 0.003258 0.003258 4 C -0.000073 -0.000073 5 C -0.000008 -0.000008 6 C -0.000000 -0.000000 7 C -0.000000 -0.000000 8 C -0.000000 -0.000000 9 C 0.000002 0.000002 10 H -0.000002 -0.000002 11 H 0.000000 0.000000 12 O -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000000 0.000000 15 H -0.000012 -0.000012 16 H 0.000383 0.000383 17 O 0.001274 0.001274 18 H -0.020622 -0.020622 19 H 0.541321 -0.026814 20 H -0.026814 0.541321 Mulliken charges: 1 1 C -0.536209 2 C 0.594815 3 N -0.734207 4 C 0.345436 5 C -0.172863 6 C -0.200286 7 C 0.370631 8 C -0.164456 9 C -0.196885 10 H 0.127810 11 H 0.146369 12 O -0.682715 13 H 0.403634 14 H 0.128300 15 H 0.186032 16 H 0.324527 17 O -0.483272 18 H 0.197541 19 H 0.172899 20 H 0.172899 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007130 2 C 0.594815 3 N -0.409680 4 C 0.345436 5 C 0.013169 6 C -0.071986 7 C 0.370631 8 C -0.018088 9 C -0.069074 12 O -0.279081 17 O -0.483272 Electronic spatial extent (au): = 2357.7165 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2263 Y= 2.2042 Z= 0.0000 Tot= 2.2157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.2312 YY= -47.9437 ZZ= -66.6186 XY= -11.6974 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6333 YY= 12.6541 ZZ= -6.0207 XY= -11.6974 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.8457 YYY= -19.3726 ZZZ= 0.0000 XYY= 19.6499 XXY= 16.8389 XXZ= 0.0000 XZZ= -6.0783 YZZ= -0.5540 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2345.5328 YYYY= -520.7248 ZZZZ= -70.1893 XXXY= 215.6717 XXXZ= -0.0000 YYYX= 201.9506 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -381.1258 XXZZ= -399.6447 YYZZ= -124.7494 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 102.3416 N-N= 5.574908637754D+02 E-N=-2.315491382389D+03 KE= 5.098271639751D+02 Symmetry A' KE= 4.897745944366D+02 Symmetry A" KE= 2.005256953851D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009288636 -0.000000000 0.010339629 2 6 0.001267390 0.000000000 0.039287002 3 7 -0.028650494 0.000000000 0.000031309 4 6 -0.003202973 0.000000000 -0.029601185 5 6 0.007025120 -0.000000000 0.002474531 6 6 0.009628383 -0.000000000 -0.018133886 7 6 -0.012675788 -0.000000000 0.041849142 8 6 -0.003793081 0.000000000 0.002100761 9 6 -0.009547729 0.000000000 0.010298639 10 1 -0.000034531 -0.000000000 0.001572436 11 1 -0.002383939 0.000000000 0.000629771 12 8 -0.011032443 0.000000000 -0.020015742 13 1 0.021560246 0.000000000 -0.034364113 14 1 -0.000439189 0.000000000 -0.001413541 15 1 0.000166097 0.000000000 -0.002649449 16 1 -0.019066151 -0.000000000 0.015997910 17 8 0.038919602 0.000000000 -0.013678041 18 1 -0.000230417 -0.000000000 0.001536336 19 1 0.001600630 0.000740050 -0.003130755 20 1 0.001600630 -0.000740050 -0.003130755 ------------------------------------------------------------------- Cartesian Forces: Max 0.041849142 RMS 0.013282855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060882007 RMS 0.012952066 Search for a local minimum. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00520 0.00577 0.00661 0.00802 Eigenvalues --- 0.01078 0.01480 0.01846 0.01915 0.01927 Eigenvalues --- 0.01964 0.01975 0.01994 0.01998 0.02015 Eigenvalues --- 0.07266 0.07403 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22979 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.29762 Eigenvalues --- 0.33603 0.34502 0.34502 0.34874 0.34986 Eigenvalues --- 0.35044 0.35116 0.35915 0.36067 0.38720 Eigenvalues --- 0.40220 0.40572 0.41077 0.43583 0.44184 Eigenvalues --- 0.44269 0.44728 0.45494 0.84970 RFO step: Lambda=-3.78362060D-02 EMin= 4.17233779D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.08569836 RMS(Int)= 0.00095764 Iteration 2 RMS(Cart)= 0.00078787 RMS(Int)= 0.00002655 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00002651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002651 ClnCor: largest displacement from symmetrization is 1.21D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88441 -0.00561 0.00000 -0.01558 -0.01558 2.86883 R2 2.05879 -0.00027 0.00000 -0.00065 -0.00065 2.05814 R3 2.06491 0.00242 0.00000 0.00589 0.00589 2.07080 R4 2.06491 0.00242 0.00000 0.00589 0.00589 2.07080 R5 2.77277 -0.06088 0.00000 -0.14222 -0.14222 2.63055 R6 2.35341 -0.04054 0.00000 -0.04252 -0.04252 2.31090 R7 2.81306 -0.04733 0.00000 -0.11784 -0.11784 2.69522 R8 1.96816 -0.02485 0.00000 -0.05157 -0.05157 1.91659 R9 2.67468 -0.01659 0.00000 -0.03293 -0.03293 2.64175 R10 2.66723 -0.01020 0.00000 -0.02009 -0.02008 2.64715 R11 2.66404 -0.01422 0.00000 -0.02759 -0.02759 2.63644 R12 2.04214 0.00053 0.00000 0.00125 0.00125 2.04339 R13 2.65343 -0.00649 0.00000 -0.01228 -0.01229 2.64114 R14 2.05487 -0.00068 0.00000 -0.00162 -0.00162 2.05324 R15 2.65756 -0.01609 0.00000 -0.03094 -0.03094 2.62661 R16 2.73330 -0.05060 0.00000 -0.11083 -0.11083 2.62247 R17 2.65969 -0.01399 0.00000 -0.02711 -0.02711 2.63258 R18 2.05603 -0.00212 0.00000 -0.00509 -0.00509 2.05094 R19 2.05697 -0.00112 0.00000 -0.00268 -0.00268 2.05429 R20 1.91406 -0.03805 0.00000 -0.07188 -0.07188 1.84218 A1 1.89516 -0.00331 0.00000 -0.01609 -0.01603 1.87913 A2 1.91931 0.00339 0.00000 0.01620 0.01615 1.93547 A3 1.91931 0.00339 0.00000 0.01620 0.01615 1.93547 A4 1.91335 -0.00016 0.00000 -0.00127 -0.00121 1.91214 A5 1.91335 -0.00016 0.00000 -0.00127 -0.00121 1.91214 A6 1.90335 -0.00312 0.00000 -0.01371 -0.01385 1.88951 A7 2.03590 -0.01294 0.00000 -0.04184 -0.04184 1.99406 A8 2.09544 0.01548 0.00000 0.05006 0.05006 2.14549 A9 2.15185 -0.00254 0.00000 -0.00822 -0.00822 2.14364 A10 2.21845 -0.00025 0.00000 -0.00090 -0.00090 2.21755 A11 2.03465 0.00150 0.00000 0.00693 0.00693 2.04158 A12 2.03008 -0.00125 0.00000 -0.00603 -0.00603 2.02405 A13 2.16405 -0.00658 0.00000 -0.02127 -0.02128 2.14277 A14 2.03543 0.00345 0.00000 0.01117 0.01116 2.04659 A15 2.08370 0.00313 0.00000 0.01010 0.01012 2.09382 A16 2.09445 -0.00415 0.00000 -0.01460 -0.01460 2.07985 A17 2.10036 -0.00058 0.00000 -0.00519 -0.00520 2.09517 A18 2.08837 0.00473 0.00000 0.01980 0.01979 2.10817 A19 2.09527 0.00184 0.00000 0.00733 0.00732 2.10259 A20 2.09531 -0.00227 0.00000 -0.01003 -0.01003 2.08529 A21 2.09261 0.00043 0.00000 0.00270 0.00270 2.09531 A22 2.10062 0.00091 0.00000 0.00345 0.00343 2.10405 A23 2.07070 0.01686 0.00000 0.05429 0.05430 2.12499 A24 2.11186 -0.01777 0.00000 -0.05774 -0.05773 2.05414 A25 2.08886 -0.00294 0.00000 -0.01049 -0.01049 2.07837 A26 2.09846 0.00018 0.00000 -0.00082 -0.00082 2.09764 A27 2.09586 0.00276 0.00000 0.01130 0.01131 2.10717 A28 2.10347 0.00121 0.00000 0.00421 0.00422 2.10769 A29 2.09203 0.00054 0.00000 0.00326 0.00325 2.09528 A30 2.08769 -0.00174 0.00000 -0.00747 -0.00747 2.08022 A31 1.99953 -0.02693 0.00000 -0.12671 -0.12671 1.87282 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04811 -0.00021 0.00000 -0.00174 -0.00182 -1.04993 D4 2.09348 -0.00021 0.00000 -0.00174 -0.00182 2.09166 D5 1.04811 0.00021 0.00000 0.00174 0.00182 1.04993 D6 -2.09348 0.00021 0.00000 0.00174 0.00182 -2.09166 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060882 0.000450 NO RMS Force 0.012952 0.000300 NO Maximum Displacement 0.399255 0.001800 NO RMS Displacement 0.085879 0.001200 NO Predicted change in Energy=-2.053076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065540 0.000000 0.107236 2 6 0 0.022522 0.000000 1.624745 3 7 0 1.274998 0.000000 2.232234 4 6 0 1.551572 0.000000 3.631410 5 6 0 0.545175 0.000000 4.601692 6 6 0 0.901249 0.000000 5.950634 7 6 0 2.246851 0.000000 6.328424 8 6 0 3.250663 0.000000 5.367014 9 6 0 2.897578 0.000000 4.019400 10 1 0 3.681280 0.000000 3.266031 11 1 0 4.293667 0.000000 5.667074 12 8 0 2.631013 0.000000 7.661945 13 1 0 1.816942 0.000000 8.198227 14 1 0 0.123163 0.000000 6.709007 15 1 0 -0.494242 0.000000 4.303598 16 1 0 2.083375 0.000000 1.619731 17 8 0 -1.022329 0.000000 2.260123 18 1 0 -0.962435 0.000000 -0.252553 19 1 0 0.585861 0.888000 -0.268985 20 1 0 0.585861 -0.888000 -0.268985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518118 0.000000 3 N 2.445078 1.392027 0.000000 4 C 3.824669 2.522835 1.426249 0.000000 5 C 4.519976 3.022479 2.479308 1.397956 0.000000 6 C 5.902856 4.414236 3.737136 2.408676 1.395146 7 C 6.592518 5.203099 4.209902 2.785192 2.424316 8 C 6.149006 4.942213 3.705415 2.428834 2.811651 9 C 4.829644 3.741700 2.413862 1.400810 2.423399 10 H 4.801204 4.010029 2.618956 2.160824 3.408687 11 H 6.984902 5.880740 4.572799 3.415116 3.896952 12 O 7.978426 6.576626 5.596476 4.172578 3.703495 13 H 8.278378 6.814001 5.990557 4.574521 3.814769 14 H 6.602022 5.085258 4.622577 3.392927 2.149156 15 H 4.233534 2.728241 2.724107 2.153414 1.081318 16 H 2.521766 2.060859 1.014216 2.080785 3.355316 17 O 2.412132 1.222874 2.297496 2.916401 2.817803 18 H 1.089119 2.119997 3.343691 4.626597 5.082970 19 H 1.095820 2.166128 2.742180 4.115122 4.951131 20 H 1.095820 2.166128 2.742180 4.115122 4.951131 6 7 8 9 10 6 C 0.000000 7 C 1.397631 0.000000 8 C 2.420817 1.389945 0.000000 9 C 2.777588 2.398966 1.393102 0.000000 10 H 3.864669 3.381692 2.144659 1.087085 0.000000 11 H 3.404249 2.151009 1.085309 2.159606 2.477908 12 O 2.433243 1.387753 2.377115 3.652286 4.519638 13 H 2.426967 1.918590 3.173535 4.316292 5.272790 14 H 1.086530 2.157521 3.403263 3.864113 4.951191 15 H 2.158732 3.407861 3.892964 3.403706 4.302503 16 H 4.489336 4.711530 3.924881 2.534035 2.294254 17 O 4.161734 5.219063 5.283109 4.296595 4.809968 18 H 6.477102 7.321802 7.023513 5.757541 5.826193 19 H 6.290602 6.860994 6.297158 4.952053 4.781894 20 H 6.290602 6.860994 6.297158 4.952053 4.781894 11 12 13 14 15 11 H 0.000000 12 O 2.596908 0.000000 13 H 3.541314 0.974839 0.000000 14 H 4.298690 2.682798 2.255364 0.000000 15 H 4.978267 4.587561 4.528765 2.483381 0.000000 16 H 4.611548 6.066981 6.583889 5.453729 3.721190 17 O 6.314043 6.521242 6.581987 4.593988 2.110608 18 H 7.916350 8.692074 8.896102 7.045697 4.580144 19 H 7.055011 8.238377 8.602197 7.049469 4.781599 20 H 7.055011 8.238377 8.602197 7.049469 4.781599 16 17 18 19 20 16 H 0.000000 17 O 3.171041 0.000000 18 H 3.575249 2.513390 0.000000 19 H 2.568724 3.125893 1.784946 0.000000 20 H 2.568724 3.125893 1.784946 1.776000 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.492227 1.957397 0.000000 2 6 0 -2.487342 0.819465 0.000000 3 7 0 -1.157540 1.231006 0.000000 4 6 0 0.000000 0.397767 0.000000 5 6 0 -0.072575 -0.998303 0.000000 6 6 0 1.108736 -1.740555 0.000000 7 6 0 2.349705 -1.097619 0.000000 8 6 0 2.426451 0.290205 0.000000 9 6 0 1.248230 1.033528 0.000000 10 1 0 1.306255 2.119063 0.000000 11 1 0 3.393287 0.783278 0.000000 12 8 0 3.541004 -1.809425 0.000000 13 1 0 3.312545 -2.757115 0.000000 14 1 0 1.058231 -2.825911 0.000000 15 1 0 -1.035448 -1.490363 0.000000 16 1 0 -0.985292 2.230489 0.000000 17 8 0 -2.816715 -0.358216 0.000000 18 1 0 -4.488874 1.518220 0.000000 19 1 0 -3.369050 2.587559 0.888000 20 1 0 -3.369050 2.587559 -0.888000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5759206 0.5483278 0.4768524 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.5765487049 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 183 RedAO= T EigKep= 4.21D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556297/Gau-4603.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999257 0.000000 0.000000 0.038550 Ang= 4.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.478745252 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513654 -0.000000000 0.001084291 2 6 0.010765833 0.000000000 0.009233632 3 7 -0.009243049 0.000000000 0.000426389 4 6 0.000671625 0.000000000 -0.014356853 5 6 -0.001275512 0.000000000 0.006322112 6 6 0.003655763 -0.000000000 -0.004216086 7 6 -0.001249156 -0.000000000 0.018239063 8 6 0.001598769 -0.000000000 -0.007007596 9 6 0.000683089 -0.000000000 0.004255076 10 1 0.000206758 0.000000000 -0.000777341 11 1 -0.000630859 -0.000000000 0.001030577 12 8 -0.006814175 0.000000000 -0.007876534 13 1 0.004908085 0.000000000 -0.001267650 14 1 -0.000903095 0.000000000 0.000861579 15 1 0.001890285 0.000000000 0.000294270 16 1 -0.002005077 -0.000000000 0.002254363 17 8 -0.002394286 -0.000000000 -0.004811178 18 1 -0.000278336 0.000000000 -0.001704579 19 1 -0.000050157 0.000036718 -0.000991768 20 1 -0.000050157 -0.000036718 -0.000991768 ------------------------------------------------------------------- Cartesian Forces: Max 0.018239063 RMS 0.004390174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013109771 RMS 0.002981863 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-02 DEPred=-2.05D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0006D-01 Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00520 0.00571 0.00662 0.00802 Eigenvalues --- 0.01078 0.01486 0.01847 0.01915 0.01928 Eigenvalues --- 0.01963 0.01975 0.01995 0.01998 0.02015 Eigenvalues --- 0.07107 0.07430 0.15906 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16746 0.20893 0.22054 0.22985 0.23639 Eigenvalues --- 0.24519 0.25000 0.25000 0.26229 0.29775 Eigenvalues --- 0.34317 0.34502 0.34510 0.34858 0.34974 Eigenvalues --- 0.35045 0.35085 0.35792 0.36920 0.38205 Eigenvalues --- 0.40239 0.40586 0.41138 0.43642 0.44231 Eigenvalues --- 0.44676 0.44984 0.47741 0.85673 RFO step: Lambda=-3.23691677D-03 EMin= 4.17233779D-03 Quartic linear search produced a step of 0.06265. Iteration 1 RMS(Cart)= 0.07941787 RMS(Int)= 0.00168915 Iteration 2 RMS(Cart)= 0.00323210 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 ClnCor: largest displacement from symmetrization is 9.95D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 0.00261 -0.00098 0.00911 0.00813 2.87696 R2 2.05814 0.00083 -0.00004 0.00249 0.00245 2.06058 R3 2.07080 0.00035 0.00037 0.00111 0.00148 2.07228 R4 2.07080 0.00035 0.00037 0.00111 0.00148 2.07228 R5 2.63055 -0.00845 -0.00891 -0.02604 -0.03495 2.59560 R6 2.31090 -0.00045 -0.00266 -0.00144 -0.00410 2.30680 R7 2.69522 -0.00388 -0.00738 -0.01314 -0.02052 2.67470 R8 1.91659 -0.00296 -0.00323 -0.00821 -0.01144 1.90515 R9 2.64175 0.00429 -0.00206 0.01021 0.00815 2.64991 R10 2.64715 0.00167 -0.00126 0.00390 0.00265 2.64979 R11 2.63644 0.00077 -0.00173 0.00149 -0.00023 2.63621 R12 2.04339 -0.00190 0.00008 -0.00555 -0.00547 2.03792 R13 2.64114 -0.00112 -0.00077 -0.00293 -0.00370 2.63743 R14 2.05324 0.00125 -0.00010 0.00372 0.00362 2.05687 R15 2.62661 0.00412 -0.00194 0.00919 0.00724 2.63386 R16 2.62247 -0.00931 -0.00694 -0.02656 -0.03350 2.58897 R17 2.63258 -0.00085 -0.00170 -0.00240 -0.00410 2.62848 R18 2.05094 -0.00032 -0.00032 -0.00101 -0.00133 2.04961 R19 2.05429 0.00069 -0.00017 0.00204 0.00188 2.05617 R20 1.84218 -0.00480 -0.00450 -0.01210 -0.01660 1.82558 A1 1.87913 0.00182 -0.00100 0.01246 0.01142 1.89055 A2 1.93547 0.00081 0.00101 0.00485 0.00584 1.94130 A3 1.93547 0.00081 0.00101 0.00485 0.00584 1.94130 A4 1.91214 -0.00127 -0.00008 -0.00788 -0.00799 1.90414 A5 1.91214 -0.00127 -0.00008 -0.00788 -0.00799 1.90414 A6 1.88951 -0.00095 -0.00087 -0.00669 -0.00758 1.88193 A7 1.99406 -0.00497 -0.00262 -0.02092 -0.02354 1.97052 A8 2.14549 -0.00370 0.00314 -0.01544 -0.01231 2.13318 A9 2.14364 0.00867 -0.00051 0.03636 0.03585 2.17948 A10 2.21755 0.01311 -0.00006 0.06237 0.06232 2.27987 A11 2.04158 -0.00599 0.00043 -0.02762 -0.02719 2.01440 A12 2.02405 -0.00712 -0.00038 -0.03475 -0.03513 1.98892 A13 2.14277 0.00772 -0.00133 0.03250 0.03116 2.17394 A14 2.04659 -0.00290 0.00070 -0.01199 -0.01130 2.03530 A15 2.09382 -0.00483 0.00063 -0.02051 -0.01987 2.07395 A16 2.07985 0.00202 -0.00091 0.00910 0.00820 2.08805 A17 2.09517 -0.00125 -0.00033 -0.00597 -0.00630 2.08887 A18 2.10817 -0.00077 0.00124 -0.00314 -0.00190 2.10627 A19 2.10259 0.00232 0.00046 0.00992 0.01037 2.11296 A20 2.08529 -0.00117 -0.00063 -0.00496 -0.00559 2.07970 A21 2.09531 -0.00115 0.00017 -0.00496 -0.00479 2.09053 A22 2.10405 -0.00400 0.00021 -0.01801 -0.01780 2.08625 A23 2.12499 0.00443 0.00340 0.01928 0.02269 2.14769 A24 2.05414 -0.00043 -0.00362 -0.00128 -0.00489 2.04925 A25 2.07837 0.00220 -0.00066 0.00928 0.00861 2.08699 A26 2.09764 -0.00229 -0.00005 -0.01233 -0.01238 2.08527 A27 2.10717 0.00009 0.00071 0.00305 0.00376 2.11093 A28 2.10769 0.00229 0.00026 0.01022 0.01049 2.11817 A29 2.09528 -0.00157 0.00020 -0.00797 -0.00777 2.08751 A30 2.08022 -0.00071 -0.00047 -0.00225 -0.00272 2.07750 A31 1.87282 0.00302 -0.00794 0.02136 0.01343 1.88625 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04993 0.00006 -0.00011 0.00099 0.00088 -1.04906 D4 2.09166 0.00006 -0.00011 0.00099 0.00088 2.09254 D5 1.04993 -0.00006 0.00011 -0.00099 -0.00088 1.04906 D6 -2.09166 -0.00006 0.00011 -0.00099 -0.00088 -2.09254 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013110 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.222798 0.001800 NO RMS Displacement 0.079471 0.001200 NO Predicted change in Energy=-1.753545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138719 0.000000 0.086113 2 6 0 -0.017212 0.000000 1.600529 3 7 0 1.186644 0.000000 2.261836 4 6 0 1.477190 0.000000 3.647082 5 6 0 0.510211 0.000000 4.662618 6 6 0 0.912645 0.000000 5.998333 7 6 0 2.265091 0.000000 6.342988 8 6 0 3.230315 0.000000 5.337523 9 6 0 2.833078 0.000000 4.004521 10 1 0 3.594015 0.000000 3.226774 11 1 0 4.281065 0.000000 5.606394 12 8 0 2.705618 0.000000 7.640256 13 1 0 1.932377 0.000000 8.219359 14 1 0 0.155519 0.000000 6.780305 15 1 0 -0.536570 0.000000 4.403306 16 1 0 2.004302 0.000000 1.672070 17 8 0 -1.111143 0.000000 2.142223 18 1 0 -0.855875 0.000000 -0.360859 19 1 0 0.686157 0.886192 -0.256686 20 1 0 0.686157 -0.886192 -0.256686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522422 0.000000 3 N 2.414936 1.373534 0.000000 4 C 3.804209 2.534091 1.415388 0.000000 5 C 4.591558 3.107180 2.494256 1.402270 0.000000 6 C 5.962660 4.495033 3.746530 2.418076 1.395023 7 C 6.608323 5.263062 4.221237 2.808682 2.429659 8 C 6.093872 4.950915 3.692755 2.435372 2.802581 9 C 4.755364 3.728717 2.397435 1.402211 2.414291 10 H 4.669349 3.960509 2.593557 2.158149 3.401689 11 H 6.901633 5.875555 4.556480 3.420617 3.887165 12 O 7.978349 6.625112 5.588800 4.177855 3.699478 13 H 8.328679 6.899986 6.004015 4.594879 3.830530 14 H 6.694212 5.182655 4.634628 3.400573 2.147185 15 H 4.369688 2.850490 2.748701 2.151070 1.078422 16 H 2.448604 2.022780 1.008161 2.044143 3.343005 17 O 2.406189 1.220704 2.300898 2.994005 2.996862 18 H 1.090413 2.133167 3.324216 4.637541 5.205912 19 H 1.096602 2.174698 2.716390 4.080499 5.001584 20 H 1.096602 2.174698 2.716390 4.080499 5.001584 6 7 8 9 10 6 C 0.000000 7 C 1.395670 0.000000 8 C 2.410034 1.393778 0.000000 9 C 2.768276 2.406457 1.390932 0.000000 10 H 3.856330 3.387746 2.141854 1.088078 0.000000 11 H 3.391146 2.146327 1.084604 2.159320 2.476818 12 O 2.431185 1.370026 2.361755 3.637969 4.502007 13 H 2.443933 1.905641 3.160637 4.310003 5.261838 14 H 1.088448 2.154423 3.396467 3.856721 4.944778 15 H 2.155072 3.407590 3.881003 3.393163 4.294875 16 H 4.461868 4.678192 3.865055 2.475317 2.223576 17 O 4.354917 5.389376 5.390566 4.361770 4.828536 18 H 6.600530 7.394727 7.012026 5.715323 5.715998 19 H 6.321542 6.843541 6.209126 4.853090 4.623361 20 H 6.321542 6.843541 6.209126 4.853090 4.623361 11 12 13 14 15 11 H 0.000000 12 O 2.572669 0.000000 13 H 3.513392 0.966055 0.000000 14 H 4.289312 2.691193 2.286504 0.000000 15 H 4.965584 4.581444 4.545103 2.475704 0.000000 16 H 4.545608 6.009250 6.547684 5.432500 3.730372 17 O 6.409086 6.692984 6.796661 4.807934 2.332945 18 H 7.873771 8.757972 9.021890 7.212430 4.774854 19 H 6.934292 8.199101 8.612882 7.112393 4.898563 20 H 6.934292 8.199101 8.612882 7.112393 4.898563 16 17 18 19 20 16 H 0.000000 17 O 3.150721 0.000000 18 H 3.509047 2.516065 0.000000 19 H 2.498588 3.125762 1.781586 0.000000 20 H 2.498588 3.125762 1.781586 1.772384 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264962 2.294959 0.000000 2 6 0 -2.443784 1.012993 0.000000 3 7 0 -1.090047 1.245357 0.000000 4 6 0 0.000000 0.342517 -0.000000 5 6 0 -0.124073 -1.054253 0.000000 6 6 0 1.022666 -1.848658 -0.000000 7 6 0 2.295445 -1.276009 -0.000000 8 6 0 2.424418 0.111789 -0.000000 9 6 0 1.283435 0.907308 -0.000000 10 1 0 1.394399 1.989713 -0.000000 11 1 0 3.413959 0.555835 -0.000000 12 8 0 3.448043 -2.016609 -0.000000 13 1 0 3.203737 -2.951263 -0.000000 14 1 0 0.917314 -2.931995 0.000000 15 1 0 -1.104555 -1.503306 0.000000 16 1 0 -0.817631 2.216016 -0.000000 17 8 0 -2.962290 -0.092118 0.000000 18 1 0 -4.321488 2.025231 0.000000 19 1 0 -3.050151 2.904102 0.886192 20 1 0 -3.050151 2.904102 -0.886192 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6056482 0.5387969 0.4701314 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.4350286166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 183 RedAO= T EigKep= 4.19D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556297/Gau-4603.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999270 -0.000000 0.000000 0.038215 Ang= 4.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.479464134 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350908 0.000000000 -0.001862156 2 6 -0.000154840 0.000000000 -0.002174220 3 7 0.000300935 0.000000000 0.003635566 4 6 -0.000364478 0.000000000 -0.000673180 5 6 0.001655629 -0.000000000 -0.001913058 6 6 -0.001217985 0.000000000 -0.000549259 7 6 0.000483931 0.000000000 0.001932877 8 6 0.000562545 0.000000000 -0.004398995 9 6 0.001908134 -0.000000000 0.002406302 10 1 0.000339709 -0.000000000 -0.000195595 11 1 0.000300645 0.000000000 0.000281197 12 8 0.000961905 0.000000000 -0.001537996 13 1 -0.002075176 0.000000000 0.003430370 14 1 -0.000365218 0.000000000 0.000010513 15 1 -0.002350782 0.000000000 -0.001142210 16 1 0.002281750 -0.000000000 -0.001586172 17 8 -0.001860336 0.000000000 0.005094221 18 1 0.000167911 -0.000000000 -0.000275938 19 1 -0.000111684 0.000106164 -0.000241133 20 1 -0.000111684 -0.000106164 -0.000241133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005094221 RMS 0.001457997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009464231 RMS 0.002128871 Search for a local minimum. Step number 3 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.19D-04 DEPred=-1.75D-03 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.22D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00520 0.00577 0.00662 0.00802 Eigenvalues --- 0.01078 0.01476 0.01843 0.01915 0.01928 Eigenvalues --- 0.01963 0.01975 0.01995 0.01998 0.02015 Eigenvalues --- 0.07038 0.07325 0.15352 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16715 0.21483 0.22156 0.23017 0.23264 Eigenvalues --- 0.24840 0.25000 0.25671 0.29014 0.32430 Eigenvalues --- 0.34457 0.34502 0.34554 0.34911 0.35028 Eigenvalues --- 0.35045 0.35421 0.35584 0.37598 0.38577 Eigenvalues --- 0.40296 0.41031 0.42682 0.43852 0.44366 Eigenvalues --- 0.44688 0.46725 0.49103 0.86436 RFO step: Lambda=-3.24443023D-04 EMin= 4.17233779D-03 Quartic linear search produced a step of -0.36976. Iteration 1 RMS(Cart)= 0.03918763 RMS(Int)= 0.00037980 Iteration 2 RMS(Cart)= 0.00106079 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000322 ClnCor: largest displacement from symmetrization is 2.18D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87696 0.00257 -0.00301 0.00894 0.00593 2.88289 R2 2.06058 -0.00004 -0.00090 0.00094 0.00004 2.06062 R3 2.07228 0.00011 -0.00055 0.00072 0.00018 2.07245 R4 2.07228 0.00011 -0.00055 0.00072 0.00018 2.07245 R5 2.59560 0.00198 0.01292 -0.00902 0.00390 2.59950 R6 2.30680 0.00393 0.00152 0.00188 0.00340 2.31019 R7 2.67470 -0.00233 0.00759 -0.01126 -0.00367 2.67103 R8 1.90515 0.00278 0.00423 0.00025 0.00448 1.90963 R9 2.64991 -0.00175 -0.00301 0.00112 -0.00190 2.64801 R10 2.64979 0.00158 -0.00098 0.00360 0.00262 2.65242 R11 2.63621 -0.00038 0.00009 -0.00035 -0.00026 2.63595 R12 2.03792 0.00256 0.00202 0.00222 0.00425 2.04217 R13 2.63743 0.00130 0.00137 0.00055 0.00192 2.63936 R14 2.05687 0.00026 -0.00134 0.00199 0.00065 2.05751 R15 2.63386 0.00392 -0.00268 0.00925 0.00657 2.64043 R16 2.58897 0.00143 0.01239 -0.01000 0.00238 2.59136 R17 2.62848 -0.00081 0.00152 -0.00235 -0.00083 2.62765 R18 2.04961 0.00036 0.00049 0.00017 0.00066 2.05027 R19 2.05617 0.00038 -0.00069 0.00149 0.00080 2.05697 R20 1.82558 0.00372 0.00614 -0.00073 0.00541 1.83099 A1 1.89055 0.00032 -0.00422 0.00530 0.00110 1.89165 A2 1.94130 0.00021 -0.00216 0.00304 0.00089 1.94219 A3 1.94130 0.00021 -0.00216 0.00304 0.00089 1.94219 A4 1.90414 -0.00033 0.00296 -0.00458 -0.00161 1.90253 A5 1.90414 -0.00033 0.00296 -0.00458 -0.00161 1.90253 A6 1.88193 -0.00010 0.00280 -0.00259 0.00022 1.88214 A7 1.97052 0.00415 0.00870 0.00156 0.01027 1.98078 A8 2.13318 0.00224 0.00455 0.00020 0.00475 2.13793 A9 2.17948 -0.00639 -0.01326 -0.00176 -0.01502 2.16447 A10 2.27987 -0.00946 -0.02304 -0.00271 -0.02575 2.25412 A11 2.01440 0.00478 0.01005 0.00298 0.01303 2.02743 A12 1.98892 0.00469 0.01299 -0.00027 0.01272 2.00164 A13 2.17394 -0.00817 -0.01152 -0.00776 -0.01928 2.15466 A14 2.03530 0.00684 0.00418 0.01289 0.01707 2.05237 A15 2.07395 0.00133 0.00735 -0.00514 0.00221 2.07616 A16 2.08805 0.00060 -0.00303 0.00450 0.00147 2.08951 A17 2.08887 -0.00085 0.00233 -0.00518 -0.00285 2.08602 A18 2.10627 0.00025 0.00070 0.00068 0.00138 2.10765 A19 2.11296 -0.00029 -0.00384 0.00318 -0.00065 2.11231 A20 2.07970 -0.00012 0.00207 -0.00274 -0.00067 2.07903 A21 2.09053 0.00041 0.00177 -0.00044 0.00133 2.09185 A22 2.08625 -0.00083 0.00658 -0.00864 -0.00205 2.08420 A23 2.14769 -0.00037 -0.00839 0.00723 -0.00117 2.14652 A24 2.04925 0.00120 0.00181 0.00142 0.00322 2.05247 A25 2.08699 0.00045 -0.00319 0.00551 0.00233 2.08932 A26 2.08527 -0.00043 0.00458 -0.00653 -0.00195 2.08331 A27 2.11093 -0.00002 -0.00139 0.00102 -0.00037 2.11055 A28 2.11817 -0.00126 -0.00388 0.00058 -0.00329 2.11488 A29 2.08751 0.00074 0.00287 -0.00084 0.00204 2.08955 A30 2.07750 0.00052 0.00101 0.00025 0.00126 2.07875 A31 1.88625 0.00274 -0.00496 0.01659 0.01163 1.89788 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04906 -0.00007 -0.00032 -0.00041 -0.00074 -1.04980 D4 2.09254 -0.00007 -0.00032 -0.00041 -0.00074 2.09179 D5 1.04906 0.00007 0.00032 0.00041 0.00074 1.04980 D6 -2.09254 0.00007 0.00032 0.00041 0.00074 -2.09179 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009464 0.000450 NO RMS Force 0.002129 0.000300 NO Maximum Displacement 0.121580 0.001800 NO RMS Displacement 0.039943 0.001200 NO Predicted change in Energy=-4.612152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102226 0.000000 0.096690 2 6 0 0.002014 0.000000 1.618958 3 7 0 1.224868 0.000000 2.248955 4 6 0 1.516195 -0.000000 3.632055 5 6 0 0.531376 0.000000 4.628887 6 6 0 0.907125 0.000000 5.972209 7 6 0 2.253671 -0.000000 6.343084 8 6 0 3.238480 -0.000000 5.351886 9 6 0 2.867444 -0.000000 4.011811 10 1 0 3.642751 -0.000000 3.247789 11 1 0 4.284230 -0.000000 5.640908 12 8 0 2.668021 -0.000000 7.650272 13 1 0 1.887422 -0.000000 8.224265 14 1 0 0.133839 0.000000 6.738688 15 1 0 -0.511821 0.000000 4.346779 16 1 0 2.036351 -0.000000 1.646735 17 8 0 -1.070009 0.000000 2.206560 18 1 0 -0.907736 0.000000 -0.314433 19 1 0 0.635929 0.886337 -0.267048 20 1 0 0.635929 -0.886337 -0.267048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525562 0.000000 3 N 2.427461 1.375597 0.000000 4 C 3.807638 2.518988 1.413448 0.000000 5 C 4.552470 3.056125 2.478913 1.401265 0.000000 6 C 5.930394 4.446349 3.736787 2.418116 1.394883 7 C 6.606523 5.233290 4.221413 2.809546 2.429973 8 C 6.119899 4.940593 3.699028 2.433944 2.801988 9 C 4.793183 3.733153 2.409505 1.403599 2.416195 10 H 4.739698 3.988490 2.616071 2.160995 3.404128 11 H 6.944603 5.874816 4.567827 3.420163 3.886914 12 O 7.977462 6.594266 5.590788 4.180045 3.700543 13 H 8.321321 6.869122 6.011930 4.607190 3.842603 14 H 6.642072 5.121427 4.620394 3.400305 2.146926 15 H 4.294218 2.775795 2.723409 2.150274 1.080669 16 H 2.478604 2.034526 1.010531 2.052330 3.340387 17 O 2.413645 1.222501 2.295268 2.953046 2.903808 18 H 1.090433 2.136737 3.334510 4.631437 5.148539 19 H 1.096695 2.178178 2.731797 4.094321 4.976617 20 H 1.096695 2.178178 2.731797 4.094321 4.976617 6 7 8 9 10 6 C 0.000000 7 C 1.396687 0.000000 8 C 2.412471 1.397255 0.000000 9 C 2.772365 2.410716 1.390492 0.000000 10 H 3.860843 3.392697 2.142582 1.088499 0.000000 11 H 3.393317 2.148539 1.084955 2.158991 2.477603 12 O 2.432417 1.371286 2.368122 3.643922 4.509097 13 H 2.456163 1.916502 3.174259 4.324952 5.276977 14 H 1.088789 2.156431 3.400297 3.861147 4.949630 15 H 2.157645 3.410745 3.882654 3.395826 4.297470 16 H 4.470445 4.701375 3.895287 2.506851 2.268016 17 O 4.253136 5.306381 5.334430 4.331566 4.826412 18 H 6.543362 7.370008 7.021273 5.741809 5.778958 19 H 6.307731 6.862691 6.255500 4.906515 4.709634 20 H 6.307731 6.862691 6.255500 4.906515 4.709634 11 12 13 14 15 11 H 0.000000 12 O 2.578696 0.000000 13 H 3.523978 0.968918 0.000000 14 H 4.293119 2.693152 2.298259 0.000000 15 H 4.967583 4.585244 4.559743 2.477519 0.000000 16 H 4.583273 6.036677 6.579216 5.435765 3.712603 17 O 6.361024 6.603549 6.705159 4.689288 2.211811 18 H 7.900798 8.730553 8.984557 7.129613 4.677996 19 H 6.999975 8.221858 8.628686 7.079409 4.836355 20 H 6.999975 8.221858 8.628686 7.079409 4.836355 16 17 18 19 20 16 H 0.000000 17 O 3.156402 0.000000 18 H 3.537488 2.526210 0.000000 19 H 2.531667 3.132820 1.780658 0.000000 20 H 2.531667 3.132820 1.780658 1.772675 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.370200 2.149260 0.000000 2 6 0 -2.458476 0.926108 0.000000 3 7 0 -1.119278 1.240458 0.000000 4 6 0 0.000000 0.377294 -0.000000 5 6 0 -0.102281 -1.020233 0.000000 6 6 0 1.055408 -1.798344 -0.000000 7 6 0 2.320537 -1.206581 -0.000000 8 6 0 2.426467 0.186653 -0.000000 9 6 0 1.274471 0.965353 -0.000000 10 1 0 1.368454 2.049787 -0.000000 11 1 0 3.409633 0.645469 -0.000000 12 8 0 3.484141 -1.932150 -0.000000 13 1 0 3.262801 -2.875448 -0.000000 14 1 0 0.964556 -2.883336 0.000000 15 1 0 -1.079017 -1.482653 0.000000 16 1 0 -0.892762 2.225275 -0.000000 17 8 0 -2.892694 -0.216680 0.000000 18 1 0 -4.405382 1.806563 0.000000 19 1 0 -3.200237 2.772363 0.886337 20 1 0 -3.200237 2.772363 -0.886337 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5931982 0.5437046 0.4736483 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.1593313630 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 183 RedAO= T EigKep= 4.20D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556297/Gau-4603.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999866 0.000000 -0.000000 -0.016386 Ang= -1.88 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.479970616 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206477 -0.000000000 0.000071147 2 6 0.000258732 -0.000000000 -0.001049903 3 7 0.000777426 -0.000000000 0.000039822 4 6 0.000033863 -0.000000000 0.000373692 5 6 -0.000039961 0.000000000 0.000604975 6 6 0.000004658 -0.000000000 -0.000258539 7 6 -0.000087473 -0.000000000 0.001296727 8 6 -0.000255308 0.000000000 -0.001307227 9 6 0.000320476 -0.000000000 0.000815040 10 1 0.000039780 -0.000000000 -0.000054076 11 1 0.000113948 0.000000000 0.000183896 12 8 0.000514731 0.000000000 -0.000899541 13 1 -0.000535603 -0.000000000 0.000400398 14 1 -0.000040054 -0.000000000 -0.000016920 15 1 0.000009319 -0.000000000 -0.000044044 16 1 0.000484633 -0.000000000 -0.000530109 17 8 -0.001342024 -0.000000000 0.000248512 18 1 0.000010536 0.000000000 0.000027102 19 1 -0.000030602 0.000029181 0.000049524 20 1 -0.000030602 -0.000029181 0.000049524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342024 RMS 0.000420176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001467595 RMS 0.000300176 Search for a local minimum. Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.06D-04 DEPred=-4.61D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 8.4853D-01 1.4777D-01 Trust test= 1.10D+00 RLast= 4.93D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00520 0.00574 0.00662 0.00802 Eigenvalues --- 0.01078 0.01477 0.01843 0.01915 0.01928 Eigenvalues --- 0.01963 0.01975 0.01995 0.01998 0.02015 Eigenvalues --- 0.07023 0.07317 0.15592 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16704 0.21644 0.22295 0.22939 0.23066 Eigenvalues --- 0.24815 0.25000 0.25589 0.29181 0.31922 Eigenvalues --- 0.34493 0.34502 0.34842 0.34939 0.35038 Eigenvalues --- 0.35075 0.35384 0.36207 0.37033 0.39206 Eigenvalues --- 0.40391 0.41247 0.43132 0.43833 0.44508 Eigenvalues --- 0.44756 0.47121 0.48364 0.85564 RFO step: Lambda=-1.91005295D-05 EMin= 4.17233779D-03 Quartic linear search produced a step of 0.00287. Iteration 1 RMS(Cart)= 0.00186785 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88289 -0.00021 0.00002 -0.00071 -0.00069 2.88221 R2 2.06062 -0.00002 0.00000 -0.00007 -0.00007 2.06055 R3 2.07245 -0.00001 0.00000 -0.00000 -0.00000 2.07245 R4 2.07245 -0.00001 0.00000 -0.00000 -0.00000 2.07245 R5 2.59950 0.00147 0.00001 0.00367 0.00368 2.60318 R6 2.31019 0.00130 0.00001 0.00145 0.00146 2.31165 R7 2.67103 0.00109 -0.00001 0.00272 0.00271 2.67374 R8 1.90963 0.00071 0.00001 0.00163 0.00164 1.91127 R9 2.64801 0.00043 -0.00001 0.00080 0.00079 2.64880 R10 2.65242 0.00018 0.00001 0.00034 0.00035 2.65277 R11 2.63595 -0.00005 -0.00000 -0.00019 -0.00020 2.63575 R12 2.04217 0.00000 0.00001 0.00012 0.00013 2.04230 R13 2.63936 0.00005 0.00001 0.00012 0.00013 2.63948 R14 2.05751 0.00002 0.00000 0.00003 0.00004 2.05755 R15 2.64043 0.00046 0.00002 0.00097 0.00099 2.64142 R16 2.59136 -0.00048 0.00001 -0.00146 -0.00145 2.58991 R17 2.62765 -0.00060 -0.00000 -0.00147 -0.00147 2.62618 R18 2.05027 0.00016 0.00000 0.00044 0.00045 2.05071 R19 2.05697 0.00007 0.00000 0.00018 0.00018 2.05715 R20 1.83099 0.00067 0.00002 0.00136 0.00137 1.83236 A1 1.89165 -0.00002 0.00000 -0.00032 -0.00032 1.89133 A2 1.94219 -0.00005 0.00000 -0.00020 -0.00020 1.94199 A3 1.94219 -0.00005 0.00000 -0.00020 -0.00020 1.94199 A4 1.90253 0.00002 -0.00000 0.00007 0.00006 1.90260 A5 1.90253 0.00002 -0.00000 0.00007 0.00006 1.90260 A6 1.88214 0.00008 0.00000 0.00060 0.00060 1.88275 A7 1.98078 0.00013 0.00003 0.00061 0.00064 1.98142 A8 2.13793 -0.00056 0.00001 -0.00181 -0.00180 2.13614 A9 2.16447 0.00043 -0.00004 0.00120 0.00116 2.16563 A10 2.25412 -0.00002 -0.00007 -0.00085 -0.00093 2.25319 A11 2.02743 -0.00012 0.00004 -0.00035 -0.00032 2.02711 A12 2.00164 0.00014 0.00004 0.00121 0.00124 2.00288 A13 2.15466 0.00026 -0.00006 0.00043 0.00037 2.15503 A14 2.05237 0.00002 0.00005 0.00049 0.00054 2.05291 A15 2.07616 -0.00027 0.00001 -0.00092 -0.00091 2.07524 A16 2.08951 0.00016 0.00000 0.00067 0.00067 2.09019 A17 2.08602 -0.00012 -0.00001 -0.00072 -0.00073 2.08530 A18 2.10765 -0.00003 0.00000 0.00005 0.00005 2.10770 A19 2.11231 0.00003 -0.00000 0.00013 0.00013 2.11243 A20 2.07903 -0.00005 -0.00000 -0.00037 -0.00038 2.07865 A21 2.09185 0.00003 0.00000 0.00024 0.00025 2.09210 A22 2.08420 -0.00029 -0.00001 -0.00115 -0.00116 2.08304 A23 2.14652 0.00032 -0.00000 0.00142 0.00141 2.14793 A24 2.05247 -0.00003 0.00001 -0.00026 -0.00026 2.05221 A25 2.08932 0.00031 0.00001 0.00115 0.00115 2.09047 A26 2.08331 -0.00030 -0.00001 -0.00151 -0.00152 2.08179 A27 2.11055 -0.00000 -0.00000 0.00037 0.00037 2.11092 A28 2.11488 0.00008 -0.00001 0.00013 0.00012 2.11500 A29 2.08955 -0.00005 0.00001 -0.00008 -0.00007 2.08948 A30 2.07875 -0.00003 0.00000 -0.00005 -0.00004 2.07871 A31 1.89788 0.00001 0.00003 -0.00053 -0.00050 1.89738 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04980 -0.00001 -0.00000 -0.00024 -0.00025 -1.05004 D4 2.09179 -0.00001 -0.00000 -0.00024 -0.00025 2.09155 D5 1.04980 0.00001 0.00000 0.00024 0.00025 1.05004 D6 -2.09179 0.00001 0.00000 0.00024 0.00025 -2.09155 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.004794 0.001800 NO RMS Displacement 0.001867 0.001200 NO Predicted change in Energy=-9.560073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100336 0.000000 0.095321 2 6 0 0.001850 -0.000000 1.617335 3 7 0 1.226738 0.000000 2.247637 4 6 0 1.517741 0.000000 3.632272 5 6 0 0.532554 -0.000000 4.629329 6 6 0 0.907268 -0.000000 5.972832 7 6 0 2.253552 0.000000 6.344908 8 6 0 3.238450 0.000000 5.353064 9 6 0 2.868792 0.000000 4.013416 10 1 0 3.644868 0.000000 3.250037 11 1 0 4.284069 0.000000 5.643445 12 8 0 2.668369 -0.000000 7.651143 13 1 0 1.887205 -0.000000 8.225593 14 1 0 0.133106 -0.000000 6.738453 15 1 0 -0.510484 -0.000000 4.346366 16 1 0 2.038437 0.000000 1.644252 17 8 0 -1.071247 -0.000000 2.204578 18 1 0 -0.910181 -0.000000 -0.314337 19 1 0 0.633441 0.886532 -0.268821 20 1 0 0.633441 -0.886532 -0.268821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525197 0.000000 3 N 2.429248 1.377545 0.000000 4 C 3.810389 2.521487 1.414885 0.000000 5 C 4.554563 3.058391 2.480796 1.401684 0.000000 6 C 5.932645 4.448611 3.738869 2.418863 1.394780 7 C 6.610120 5.236421 4.223977 2.810660 2.430030 8 C 6.123040 4.942797 3.700089 2.433508 2.801011 9 C 4.797481 3.736383 2.411289 1.403783 2.416063 10 H 4.745096 3.992154 2.617662 2.161196 3.404254 11 H 6.948763 5.877666 4.569331 3.420144 3.886167 12 O 7.980304 6.596754 5.592511 4.180343 3.700414 13 H 8.324316 6.871946 6.014331 4.608156 3.842941 14 H 6.643213 5.122800 4.622062 3.400820 2.146616 15 H 4.294705 2.776706 2.724446 2.150262 1.080738 16 H 2.481013 2.036765 1.011400 2.055079 3.343407 17 O 2.412794 1.223272 2.298389 2.956548 2.907163 18 H 1.090396 2.136155 3.336185 4.633630 5.149885 19 H 1.096694 2.177712 2.733221 4.097128 4.978754 20 H 1.096694 2.177712 2.733221 4.097128 4.978754 6 7 8 9 10 6 C 0.000000 7 C 1.396753 0.000000 8 C 2.412161 1.397777 0.000000 9 C 2.772524 2.411302 1.389713 0.000000 10 H 3.861096 3.393227 2.141938 1.088596 0.000000 11 H 3.392827 2.148267 1.085191 2.158704 2.477293 12 O 2.432736 1.370519 2.367733 3.643244 4.508135 13 H 2.456666 1.916034 3.174475 4.325038 5.276888 14 H 1.088808 2.156657 3.400362 3.861322 4.949901 15 H 2.157640 3.410874 3.881745 3.395638 4.297544 16 H 4.473941 4.705576 3.898117 2.510464 2.271379 17 O 4.256085 5.310049 5.337270 4.335413 4.830603 18 H 6.544587 7.372567 7.023572 5.745440 5.783876 19 H 6.310242 6.866740 6.259201 4.911241 4.715611 20 H 6.310242 6.866740 6.259201 4.911241 4.715611 11 12 13 14 15 11 H 0.000000 12 O 2.577079 0.000000 13 H 3.523130 0.969645 0.000000 14 H 4.292963 2.694543 2.299663 0.000000 15 H 4.966905 4.585483 4.560407 2.477153 0.000000 16 H 4.586547 6.039831 6.583079 5.438858 3.714623 17 O 6.364371 6.606799 6.708581 4.691107 2.213981 18 H 7.904138 8.732405 8.986422 7.129537 4.677811 19 H 7.004849 8.225126 8.632087 7.080831 4.836781 20 H 7.004849 8.225126 8.632087 7.080831 4.836781 16 17 18 19 20 16 H 0.000000 17 O 3.159763 0.000000 18 H 3.539833 2.524060 0.000000 19 H 2.533732 3.132029 1.780668 0.000000 20 H 2.533732 3.132029 1.780668 1.773063 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.379378 2.138361 -0.000000 2 6 0 -2.462681 0.919389 -0.000000 3 7 0 -1.122733 1.239029 -0.000000 4 6 0 0.000000 0.378001 -0.000000 5 6 0 -0.098035 -1.020251 0.000000 6 6 0 1.061420 -1.795541 0.000000 7 6 0 2.325272 -1.200899 0.000000 8 6 0 2.426481 0.193209 0.000000 9 6 0 1.273375 0.968869 0.000000 10 1 0 1.364961 2.053605 -0.000000 11 1 0 3.408990 0.653988 0.000000 12 8 0 3.490878 -1.921790 0.000000 13 1 0 3.272364 -2.866492 0.000000 14 1 0 0.972745 -2.880732 0.000000 15 1 0 -1.073752 -1.484977 0.000000 16 1 0 -0.899899 2.225576 -0.000000 17 8 0 -2.894364 -0.225182 -0.000000 18 1 0 -4.412948 1.790948 -0.000000 19 1 0 -3.212085 2.761910 0.886532 20 1 0 -3.212085 2.761910 -0.886532 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5920961 0.5431695 0.4732236 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.9630065781 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 183 RedAO= T EigKep= 4.20D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556297/Gau-4603.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001529 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. 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) = -515.479979548 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001739 -0.000000000 0.000082929 2 6 0.000214826 -0.000000000 -0.000003787 3 7 -0.000134833 -0.000000000 0.000020723 4 6 -0.000168340 -0.000000000 -0.000091618 5 6 0.000029602 -0.000000000 -0.000057045 6 6 0.000069611 0.000000000 -0.000028255 7 6 -0.000017066 -0.000000000 0.000250583 8 6 -0.000030425 -0.000000000 -0.000326222 9 6 0.000087375 0.000000000 0.000035952 10 1 -0.000006057 0.000000000 -0.000018561 11 1 0.000008666 0.000000000 0.000066481 12 8 -0.000089882 0.000000000 -0.000041535 13 1 0.000048484 0.000000000 0.000068979 14 1 -0.000028068 -0.000000000 -0.000000609 15 1 0.000003894 -0.000000000 -0.000007268 16 1 -0.000102693 -0.000000000 0.000015119 17 8 0.000113122 -0.000000000 -0.000001367 18 1 -0.000000229 -0.000000000 0.000026119 19 1 0.000001876 -0.000007071 0.000004691 20 1 0.000001876 0.000007071 0.000004691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326222 RMS 0.000075781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345594 RMS 0.000057830 Search for a local minimum. Step number 5 out of a maximum of 101 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= -8.93D-06 DEPred=-9.56D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 7.25D-03 DXNew= 8.4853D-01 2.1760D-02 Trust test= 9.34D-01 RLast= 7.25D-03 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00417 0.00520 0.00575 0.00662 0.00802 Eigenvalues --- 0.01078 0.01477 0.01843 0.01915 0.01928 Eigenvalues --- 0.01963 0.01975 0.01995 0.01998 0.02015 Eigenvalues --- 0.07019 0.07321 0.15048 0.15892 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16024 Eigenvalues --- 0.17040 0.20669 0.22225 0.22842 0.23065 Eigenvalues --- 0.24837 0.25040 0.25577 0.29047 0.32489 Eigenvalues --- 0.34484 0.34502 0.34747 0.34874 0.35008 Eigenvalues --- 0.35074 0.35461 0.36210 0.37762 0.39604 Eigenvalues --- 0.40200 0.42041 0.43219 0.43417 0.44680 Eigenvalues --- 0.45230 0.46622 0.51038 0.86894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.46672055D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00829 -0.00829 Iteration 1 RMS(Cart)= 0.00036858 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.16D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88221 -0.00012 -0.00001 -0.00038 -0.00038 2.88182 R2 2.06055 -0.00001 -0.00000 -0.00002 -0.00002 2.06053 R3 2.07245 -0.00001 -0.00000 -0.00001 -0.00001 2.07244 R4 2.07245 -0.00001 -0.00000 -0.00001 -0.00001 2.07244 R5 2.60318 -0.00035 0.00003 -0.00082 -0.00079 2.60239 R6 2.31165 -0.00010 0.00001 -0.00005 -0.00004 2.31161 R7 2.67374 -0.00016 0.00002 -0.00040 -0.00037 2.67337 R8 1.91127 -0.00009 0.00001 -0.00016 -0.00014 1.91113 R9 2.64880 -0.00006 0.00001 -0.00007 -0.00006 2.64874 R10 2.65277 0.00001 0.00000 0.00005 0.00005 2.65282 R11 2.63575 0.00004 -0.00000 0.00008 0.00007 2.63583 R12 2.04230 -0.00000 0.00000 -0.00001 -0.00001 2.04229 R13 2.63948 -0.00000 0.00000 -0.00000 -0.00000 2.63948 R14 2.05755 0.00002 0.00000 0.00007 0.00007 2.05762 R15 2.64142 0.00018 0.00001 0.00047 0.00048 2.64189 R16 2.58991 0.00001 -0.00001 -0.00016 -0.00017 2.58973 R17 2.62618 -0.00006 -0.00001 -0.00023 -0.00025 2.62593 R18 2.05071 0.00003 0.00000 0.00009 0.00010 2.05081 R19 2.05715 0.00001 0.00000 0.00004 0.00004 2.05719 R20 1.83236 0.00000 0.00001 0.00002 0.00004 1.83240 A1 1.89133 -0.00003 -0.00000 -0.00019 -0.00020 1.89113 A2 1.94199 0.00000 -0.00000 0.00002 0.00002 1.94201 A3 1.94199 0.00000 -0.00000 0.00002 0.00002 1.94201 A4 1.90260 0.00002 0.00000 0.00007 0.00007 1.90267 A5 1.90260 0.00002 0.00000 0.00007 0.00007 1.90267 A6 1.88275 -0.00000 0.00000 0.00003 0.00003 1.88278 A7 1.98142 0.00005 0.00001 0.00016 0.00017 1.98159 A8 2.13614 0.00004 -0.00001 0.00002 0.00000 2.13614 A9 2.16563 -0.00008 0.00001 -0.00018 -0.00017 2.16546 A10 2.25319 -0.00003 -0.00001 -0.00006 -0.00006 2.25313 A11 2.02711 -0.00003 -0.00000 -0.00028 -0.00029 2.02683 A12 2.00288 0.00006 0.00001 0.00034 0.00035 2.00323 A13 2.15503 0.00003 0.00000 0.00019 0.00019 2.15522 A14 2.05291 -0.00004 0.00000 -0.00012 -0.00012 2.05279 A15 2.07524 0.00002 -0.00001 -0.00007 -0.00008 2.07517 A16 2.09019 0.00003 0.00001 0.00015 0.00015 2.09034 A17 2.08530 -0.00002 -0.00001 -0.00015 -0.00016 2.08514 A18 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10771 A19 2.11243 0.00002 0.00000 0.00014 0.00014 2.11257 A20 2.07865 -0.00003 -0.00000 -0.00021 -0.00021 2.07844 A21 2.09210 0.00001 0.00000 0.00007 0.00008 2.09218 A22 2.08304 -0.00011 -0.00001 -0.00050 -0.00051 2.08253 A23 2.14793 0.00007 0.00001 0.00039 0.00040 2.14833 A24 2.05221 0.00004 -0.00000 0.00011 0.00011 2.05232 A25 2.09047 0.00007 0.00001 0.00042 0.00043 2.09091 A26 2.08179 -0.00010 -0.00001 -0.00066 -0.00067 2.08112 A27 2.11092 0.00003 0.00000 0.00023 0.00024 2.11116 A28 2.11500 -0.00003 0.00000 -0.00014 -0.00014 2.11486 A29 2.08948 -0.00000 -0.00000 -0.00004 -0.00004 2.08943 A30 2.07871 0.00004 -0.00000 0.00018 0.00018 2.07889 A31 1.89738 0.00015 -0.00000 0.00096 0.00095 1.89833 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05004 -0.00000 -0.00000 -0.00003 -0.00003 -1.05008 D4 2.09155 -0.00000 -0.00000 -0.00003 -0.00003 2.09152 D5 1.05004 0.00000 0.00000 0.00003 0.00003 1.05008 D6 -2.09155 0.00000 0.00000 0.00003 0.00003 -2.09152 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-4.733367D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = -0.0001 ! ! R2 R(1,18) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3775 -DE/DX = -0.0003 ! ! R6 R(2,17) 1.2233 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4149 -DE/DX = -0.0002 ! ! R8 R(3,16) 1.0114 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.4017 -DE/DX = -0.0001 ! ! R10 R(4,9) 1.4038 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3948 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3978 -DE/DX = 0.0002 ! ! R16 R(7,12) 1.3705 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3897 -DE/DX = -0.0001 ! ! R18 R(8,11) 1.0852 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R20 R(12,13) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.3651 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.268 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.268 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.0108 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.0108 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8734 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5271 -DE/DX = 0.0 ! ! A8 A(1,2,17) 122.3916 -DE/DX = 0.0 ! ! A9 A(3,2,17) 124.0813 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 129.0983 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.1449 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.7568 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 123.4742 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.6231 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9027 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7588 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.4786 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.7625 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0336 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.0979 -DE/DX = 0.0 ! ! A21 A(7,6,14) 119.8685 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3493 -DE/DX = -0.0001 ! ! A23 A(6,7,12) 123.0675 -DE/DX = 0.0001 ! ! A24 A(8,7,12) 117.5832 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.7752 -DE/DX = 0.0001 ! ! A26 A(7,8,11) 119.278 -DE/DX = -0.0001 ! ! A27 A(9,8,11) 120.9468 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.1803 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.7183 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.1013 -DE/DX = 0.0 ! ! A31 A(7,12,13) 108.7117 -DE/DX = 0.0002 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -60.1631 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 119.8369 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 60.1631 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -119.8369 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) 180.0 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(14,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100336 0.000000 0.095321 2 6 0 0.001850 -0.000000 1.617335 3 7 0 1.226738 0.000000 2.247637 4 6 0 1.517741 0.000000 3.632272 5 6 0 0.532554 -0.000000 4.629329 6 6 0 0.907268 -0.000000 5.972832 7 6 0 2.253552 0.000000 6.344908 8 6 0 3.238450 0.000000 5.353064 9 6 0 2.868792 0.000000 4.013416 10 1 0 3.644868 0.000000 3.250037 11 1 0 4.284069 0.000000 5.643445 12 8 0 2.668369 -0.000000 7.651143 13 1 0 1.887205 -0.000000 8.225593 14 1 0 0.133106 -0.000000 6.738453 15 1 0 -0.510484 -0.000000 4.346366 16 1 0 2.038437 0.000000 1.644252 17 8 0 -1.071247 -0.000000 2.204578 18 1 0 -0.910181 -0.000000 -0.314337 19 1 0 0.633441 0.886532 -0.268821 20 1 0 0.633441 -0.886532 -0.268821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525197 0.000000 3 N 2.429248 1.377545 0.000000 4 C 3.810389 2.521487 1.414885 0.000000 5 C 4.554563 3.058391 2.480796 1.401684 0.000000 6 C 5.932645 4.448611 3.738869 2.418863 1.394780 7 C 6.610120 5.236421 4.223977 2.810660 2.430030 8 C 6.123040 4.942797 3.700089 2.433508 2.801011 9 C 4.797481 3.736383 2.411289 1.403783 2.416063 10 H 4.745096 3.992154 2.617662 2.161196 3.404254 11 H 6.948763 5.877666 4.569331 3.420144 3.886167 12 O 7.980304 6.596754 5.592511 4.180343 3.700414 13 H 8.324316 6.871946 6.014331 4.608156 3.842941 14 H 6.643213 5.122800 4.622062 3.400820 2.146616 15 H 4.294705 2.776706 2.724446 2.150262 1.080738 16 H 2.481013 2.036765 1.011400 2.055079 3.343407 17 O 2.412794 1.223272 2.298389 2.956548 2.907163 18 H 1.090396 2.136155 3.336185 4.633630 5.149885 19 H 1.096694 2.177712 2.733221 4.097128 4.978754 20 H 1.096694 2.177712 2.733221 4.097128 4.978754 6 7 8 9 10 6 C 0.000000 7 C 1.396753 0.000000 8 C 2.412161 1.397777 0.000000 9 C 2.772524 2.411302 1.389713 0.000000 10 H 3.861096 3.393227 2.141938 1.088596 0.000000 11 H 3.392827 2.148267 1.085191 2.158704 2.477293 12 O 2.432736 1.370519 2.367733 3.643244 4.508135 13 H 2.456666 1.916034 3.174475 4.325038 5.276888 14 H 1.088808 2.156657 3.400362 3.861322 4.949901 15 H 2.157640 3.410874 3.881745 3.395638 4.297544 16 H 4.473941 4.705576 3.898117 2.510464 2.271379 17 O 4.256085 5.310049 5.337270 4.335413 4.830603 18 H 6.544587 7.372567 7.023572 5.745440 5.783876 19 H 6.310242 6.866740 6.259201 4.911241 4.715611 20 H 6.310242 6.866740 6.259201 4.911241 4.715611 11 12 13 14 15 11 H 0.000000 12 O 2.577079 0.000000 13 H 3.523130 0.969645 0.000000 14 H 4.292963 2.694543 2.299663 0.000000 15 H 4.966905 4.585483 4.560407 2.477153 0.000000 16 H 4.586547 6.039831 6.583079 5.438858 3.714623 17 O 6.364371 6.606799 6.708581 4.691107 2.213981 18 H 7.904138 8.732405 8.986422 7.129537 4.677811 19 H 7.004849 8.225126 8.632087 7.080831 4.836781 20 H 7.004849 8.225126 8.632087 7.080831 4.836781 16 17 18 19 20 16 H 0.000000 17 O 3.159763 0.000000 18 H 3.539833 2.524060 0.000000 19 H 2.533732 3.132029 1.780668 0.000000 20 H 2.533732 3.132029 1.780668 1.773063 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.379378 2.138361 0.000000 2 6 0 -2.462681 0.919389 0.000000 3 7 0 -1.122733 1.239029 0.000000 4 6 0 0.000000 0.378001 0.000000 5 6 0 -0.098035 -1.020251 -0.000000 6 6 0 1.061420 -1.795541 -0.000000 7 6 0 2.325272 -1.200899 -0.000000 8 6 0 2.426481 0.193209 0.000000 9 6 0 1.273375 0.968869 0.000000 10 1 0 1.364961 2.053605 0.000000 11 1 0 3.408990 0.653988 0.000000 12 8 0 3.490878 -1.921790 -0.000000 13 1 0 3.272364 -2.866492 -0.000000 14 1 0 0.972745 -2.880732 -0.000000 15 1 0 -1.073752 -1.484977 -0.000000 16 1 0 -0.899899 2.225576 0.000000 17 8 0 -2.894364 -0.225182 -0.000000 18 1 0 -4.412948 1.790948 0.000000 19 1 0 -3.212085 2.761910 0.886532 20 1 0 -3.212085 2.761910 -0.886532 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5920961 0.5431695 0.4732236 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17615 -19.11695 -14.37504 -10.29404 -10.24527 Alpha occ. eigenvalues -- -10.23037 -10.19581 -10.19531 -10.18919 -10.18755 Alpha occ. eigenvalues -- -10.18460 -1.05557 -1.03546 -0.93867 -0.84400 Alpha occ. eigenvalues -- -0.75967 -0.74918 -0.71787 -0.63172 -0.62599 Alpha occ. eigenvalues -- -0.56982 -0.54358 -0.53723 -0.48163 -0.45973 Alpha occ. eigenvalues -- -0.45395 -0.44147 -0.42260 -0.41968 -0.40714 Alpha occ. eigenvalues -- -0.40211 -0.39488 -0.38547 -0.37521 -0.34186 Alpha occ. eigenvalues -- -0.34009 -0.28527 -0.25208 -0.25063 -0.20031 Alpha virt. eigenvalues -- -0.00207 -0.00044 0.05080 0.06370 0.07414 Alpha virt. eigenvalues -- 0.10036 0.12323 0.14785 0.15974 0.16373 Alpha virt. eigenvalues -- 0.17787 0.18312 0.19681 0.22125 0.23805 Alpha virt. eigenvalues -- 0.26069 0.29793 0.32163 0.33283 0.34436 Alpha virt. eigenvalues -- 0.37420 0.40042 0.49339 0.51335 0.52186 Alpha virt. eigenvalues -- 0.52937 0.53471 0.54472 0.55661 0.57272 Alpha virt. eigenvalues -- 0.58892 0.58940 0.59391 0.60828 0.61949 Alpha virt. eigenvalues -- 0.63691 0.63816 0.64962 0.67012 0.67255 Alpha virt. eigenvalues -- 0.71135 0.73147 0.75509 0.77741 0.81319 Alpha virt. eigenvalues -- 0.81941 0.82748 0.85060 0.85288 0.86111 Alpha virt. eigenvalues -- 0.87406 0.89036 0.89854 0.90731 0.94381 Alpha virt. eigenvalues -- 0.94986 0.96090 0.97080 0.98769 0.99847 Alpha virt. eigenvalues -- 1.02148 1.03778 1.06726 1.14927 1.16355 Alpha virt. eigenvalues -- 1.18462 1.24091 1.24762 1.25779 1.29507 Alpha virt. eigenvalues -- 1.30344 1.35001 1.36857 1.37684 1.38261 Alpha virt. eigenvalues -- 1.45031 1.45456 1.46028 1.49376 1.51279 Alpha virt. eigenvalues -- 1.53449 1.58089 1.65351 1.69993 1.73461 Alpha virt. eigenvalues -- 1.74690 1.78904 1.80631 1.81206 1.82547 Alpha virt. eigenvalues -- 1.83004 1.87168 1.87461 1.91532 1.94548 Alpha virt. eigenvalues -- 1.94829 1.97169 1.98318 2.02858 2.05981 Alpha virt. eigenvalues -- 2.06270 2.12855 2.12950 2.13269 2.15522 Alpha virt. eigenvalues -- 2.19677 2.25769 2.29570 2.31002 2.33577 Alpha virt. eigenvalues -- 2.34951 2.35520 2.40242 2.43316 2.43443 Alpha virt. eigenvalues -- 2.49971 2.53625 2.58192 2.64256 2.64659 Alpha virt. eigenvalues -- 2.67683 2.69640 2.72912 2.75465 2.82094 Alpha virt. eigenvalues -- 2.88352 2.94638 2.96279 2.99142 3.07184 Alpha virt. eigenvalues -- 3.29426 3.43517 3.93864 4.03657 4.09469 Alpha virt. eigenvalues -- 4.10247 4.11673 4.19439 4.24056 4.33147 Alpha virt. eigenvalues -- 4.39804 4.52235 4.77566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345084 0.340508 -0.129376 0.005461 0.000439 0.000005 2 C 0.340508 4.335692 0.240186 -0.025073 -0.003587 0.000432 3 N -0.129376 0.240186 7.281087 0.229212 -0.064263 0.005728 4 C 0.005461 -0.025073 0.229212 4.539169 0.566016 -0.018872 5 C 0.000439 -0.003587 -0.064263 0.566016 5.018741 0.444489 6 C 0.000005 0.000432 0.005728 -0.018872 0.444489 5.135254 7 C 0.000000 0.000002 0.000316 -0.035768 -0.007822 0.496384 8 C 0.000001 -0.000083 0.005017 -0.015104 -0.037789 -0.065002 9 C -0.000417 0.005001 -0.055641 0.501767 -0.060126 -0.042487 10 H -0.000007 0.000115 -0.009800 -0.047562 0.006323 0.000349 11 H -0.000000 0.000001 -0.000085 0.004021 0.000089 0.007025 12 O 0.000000 0.000000 -0.000000 0.000130 0.004530 -0.059898 13 H -0.000000 0.000000 -0.000000 -0.000048 0.000602 -0.004246 14 H -0.000000 -0.000002 -0.000110 0.003023 -0.031766 0.345361 15 H 0.000531 0.002395 -0.012697 -0.025214 0.335500 -0.035774 16 H 0.002251 -0.022328 0.295786 -0.028156 0.005282 -0.000034 17 O -0.075066 0.599088 -0.091436 -0.003680 -0.008871 0.000814 18 H 0.358554 -0.020510 0.004785 -0.000083 -0.000005 -0.000000 19 H 0.352299 -0.023001 0.002927 -0.000076 -0.000014 -0.000000 20 H 0.352299 -0.023001 0.002927 -0.000076 -0.000014 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000417 -0.000007 -0.000000 0.000000 2 C 0.000002 -0.000083 0.005001 0.000115 0.000001 0.000000 3 N 0.000316 0.005017 -0.055641 -0.009800 -0.000085 -0.000000 4 C -0.035768 -0.015104 0.501767 -0.047562 0.004021 0.000130 5 C -0.007822 -0.037789 -0.060126 0.006323 0.000089 0.004530 6 C 0.496384 -0.065002 -0.042487 0.000349 0.007025 -0.059898 7 C 4.488152 0.547263 -0.021798 0.004445 -0.034182 0.283026 8 C 0.547263 4.921636 0.536089 -0.036168 0.346535 -0.050619 9 C -0.021798 0.536089 5.030717 0.344595 -0.041328 0.003237 10 H 0.004445 -0.036168 0.344595 0.614648 -0.006689 -0.000059 11 H -0.034182 0.346535 -0.041328 -0.006689 0.585589 -0.001259 12 O 0.283026 -0.050619 0.003237 -0.000059 -0.001259 8.231548 13 H -0.031887 0.006166 -0.000171 0.000006 -0.000336 0.242949 14 H -0.046382 0.005235 0.000786 0.000015 -0.000187 -0.005498 15 H 0.003039 0.000207 0.005921 -0.000159 0.000010 -0.000036 16 H -0.000016 0.000011 -0.005594 0.008718 -0.000016 -0.000000 17 O -0.000002 -0.000004 0.000314 0.000004 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000003 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000004 -0.000005 0.000000 -0.000000 20 H -0.000000 -0.000000 0.000004 -0.000005 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000531 0.002251 -0.075066 0.358554 2 C 0.000000 -0.000002 0.002395 -0.022328 0.599088 -0.020510 3 N -0.000000 -0.000110 -0.012697 0.295786 -0.091436 0.004785 4 C -0.000048 0.003023 -0.025214 -0.028156 -0.003680 -0.000083 5 C 0.000602 -0.031766 0.335500 0.005282 -0.008871 -0.000005 6 C -0.004246 0.345361 -0.035774 -0.000034 0.000814 -0.000000 7 C -0.031887 -0.046382 0.003039 -0.000016 -0.000002 -0.000000 8 C 0.006166 0.005235 0.000207 0.000011 -0.000004 -0.000000 9 C -0.000171 0.000786 0.005921 -0.005594 0.000314 0.000003 10 H 0.000006 0.000015 -0.000159 0.008718 0.000004 0.000000 11 H -0.000336 -0.000187 0.000010 -0.000016 -0.000000 0.000000 12 O 0.242949 -0.005498 -0.000036 -0.000000 0.000000 -0.000000 13 H 0.372749 0.007075 -0.000011 0.000000 0.000000 0.000000 14 H 0.007075 0.605295 -0.005444 0.000004 -0.000003 0.000000 15 H -0.000011 -0.005444 0.516532 -0.000187 0.027213 0.000001 16 H 0.000000 0.000004 -0.000187 0.412932 0.003416 -0.000175 17 O 0.000000 -0.000003 0.027213 0.003416 8.031547 0.005401 18 H 0.000000 0.000000 0.000001 -0.000175 0.005401 0.500526 19 H -0.000000 0.000000 -0.000015 0.000767 0.001172 -0.020353 20 H -0.000000 0.000000 -0.000015 0.000767 0.001172 -0.020353 19 20 1 C 0.352299 0.352299 2 C -0.023001 -0.023001 3 N 0.002927 0.002927 4 C -0.000076 -0.000076 5 C -0.000014 -0.000014 6 C -0.000000 -0.000000 7 C -0.000000 -0.000000 8 C -0.000000 -0.000000 9 C 0.000004 0.000004 10 H -0.000005 -0.000005 11 H 0.000000 0.000000 12 O -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000000 0.000000 15 H -0.000015 -0.000015 16 H 0.000767 0.000767 17 O 0.001172 0.001172 18 H -0.020353 -0.020353 19 H 0.545977 -0.029042 20 H -0.029042 0.545977 Mulliken charges: 1 1 C -0.552566 2 C 0.594164 3 N -0.704561 4 C 0.350912 5 C -0.167756 6 C -0.209528 7 C 0.355230 8 C -0.163390 9 C -0.200875 10 H 0.121237 11 H 0.140811 12 O -0.648051 13 H 0.407153 14 H 0.122596 15 H 0.188202 16 H 0.326574 17 O -0.491079 18 H 0.192208 19 H 0.169359 20 H 0.169359 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021639 2 C 0.594164 3 N -0.377988 4 C 0.350912 5 C 0.020445 6 C -0.086932 7 C 0.355230 8 C -0.022579 9 C -0.079638 12 O -0.240898 17 O -0.491079 Electronic spatial extent (au): = 2251.0104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6077 Y= 2.0252 Z= 0.0000 Tot= 2.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.2743 YY= -46.4597 ZZ= -66.0956 XY= -9.3940 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3311 YY= 14.4835 ZZ= -5.1524 XY= -9.3940 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6333 YYY= -22.7500 ZZZ= 0.0000 XYY= 12.8541 XXY= 17.2566 XXZ= -0.0000 XZZ= -5.2898 YZZ= 0.2198 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2116.0876 YYYY= -633.2668 ZZZZ= -69.4432 XXXY= 325.9728 XXXZ= 0.0000 YYYX= 265.4417 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -377.8354 XXZZ= -352.5211 YYZZ= -146.2179 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 123.5531 N-N= 5.699630065781D+02 E-N=-2.340942446810D+03 KE= 5.106900211939D+02 Symmetry A' KE= 4.905729010486D+02 Symmetry A" KE= 2.011712014530D+01 B after Tr= 0.066844 -0.000000 -0.011718 Rot= 0.999995 0.000000 0.003284 0.000000 Ang= 0.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,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,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 H,8,B10,7,A9,6,D8,0 O,7,B11,6,A10,5,D9,0 H,12,B12,7,A11,6,D10,0 H,6,B13,5,A12,4,D11,0 H,5,B14,4,A13,9,D12,0 H,3,B15,4,A14,5,D13,0 O,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52519739 B2=1.37754525 B3=1.41488466 B4=1.40168358 B5=1.39478003 B6=1.39675316 B7=1.39777681 B8=1.38971348 B9=1.08859573 B10=1.0851913 B11=1.37051896 B12=0.96964502 B13=1.08880802 B14=1.08073818 B15=1.01139956 B16=1.22327157 B17=1.09039567 B18=1.09669432 B19=1.09669432 A1=113.52710779 A2=129.09829102 A3=123.47417851 A4=119.75881861 A5=121.03360455 A6=119.34929571 A7=119.77522829 A8=119.1013497 A9=119.27801046 A10=123.06751531 A11=108.71174366 A12=119.09792168 A13=119.47864069 A14=114.75677346 A15=122.39160049 A16=108.36506127 A17=111.26803556 A18=111.26803556 D1=180. D2=0. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=0. D11=180. D12=180. D13=180. D14=180. D15=180. D16=-60.16313872 D17=60.16313872 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C8H9N1O2\BESSELMAN\24-Dec-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H9O2N phenaceti n isomer 2\\0,1\C,0.1003357216,0.,0.0953206407\C,0.0018502047,0.,1.617 3349944\N,1.2267381921,0.,2.2476367729\C,1.5177414727,0.,3.6322723524\ C,0.5325538041,0.,4.62932908\C,0.9072684172,0.,5.9728320745\C,2.253551 6857,0.,6.3449083276\C,3.238449738,0.,5.3530636672\C,2.8687921123,0.,4 .0134156525\H,3.6448676274,0.,3.2500366845\H,4.2840685644,0.,5.6434451 759\O,2.6683693265,0.,7.6511428224\H,1.8872046619,0.,8.2255931978\H,0. 1331059348,0.,6.7384529646\H,-0.5104836334,0.,4.3463663466\H,2.0384372 85,0.,1.6442516165\O,-1.071247408,0.,2.2045784275\H,-0.9101806382,0.,- 0.3143370308\H,0.6334408766,0.8865315708,-0.2688209435\H,0.6334408766, -0.8865315708,-0.2688209435\\Version=ES64L-G16RevC.01\State=1-A'\HF=-5 15.4799795\RMSD=3.960e-09\RMSF=7.578e-05\Dipole=0.7004051,0.,-0.448798 8\Quadrupole=-6.3285923,-3.8306479,10.1592402,0.,-7.6934192,0.\PG=CS [ SG(C8H7N1O2),X(H2)]\\@ The archive entry for this job was punched. NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 11 minutes 45.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:40:06 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556297/Gau-4603.chk" --------------------------- C8H9O2N phenacetin isomer 2 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1003357216,0.,0.0953206407 C,0,0.0018502047,0.,1.6173349944 N,0,1.2267381921,0.,2.2476367729 C,0,1.5177414727,0.,3.6322723524 C,0,0.5325538041,0.,4.62932908 C,0,0.9072684172,0.,5.9728320745 C,0,2.2535516857,0.,6.3449083276 C,0,3.238449738,0.,5.3530636672 C,0,2.8687921123,0.,4.0134156525 H,0,3.6448676274,0.,3.2500366845 H,0,4.2840685644,0.,5.6434451759 O,0,2.6683693265,0.,7.6511428224 H,0,1.8872046619,0.,8.2255931978 H,0,0.1331059348,0.,6.7384529646 H,0,-0.5104836334,0.,4.3463663466 H,0,2.038437285,0.,1.6442516165 O,0,-1.071247408,0.,2.2045784275 H,0,-0.9101806382,0.,-0.3143370308 H,0,0.6334408766,0.8865315708,-0.2688209435 H,0,0.6334408766,-0.8865315708,-0.2688209435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3775 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.2233 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4149 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0114 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4017 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4038 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3948 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0807 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3968 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3978 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.3705 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3897 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(12,13) 0.9696 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.3651 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.268 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.268 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.0108 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.0108 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.8734 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5271 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 122.3916 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 124.0813 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.0983 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 116.1449 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 114.7568 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.4742 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.6231 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.9027 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7588 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 119.4786 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 120.7625 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.0336 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 119.0979 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 119.8685 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3493 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 123.0675 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 117.5832 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.7752 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.278 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 120.9468 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 121.1803 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.7183 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.1013 calculate D2E/DX2 analytically ! ! A31 A(7,12,13) 108.7117 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -60.1631 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 119.8369 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 60.1631 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -119.8369 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) 0.0 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,14) 180.0 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,14) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(14,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100336 0.000000 0.095321 2 6 0 0.001850 -0.000000 1.617335 3 7 0 1.226738 0.000000 2.247637 4 6 0 1.517741 0.000000 3.632272 5 6 0 0.532554 -0.000000 4.629329 6 6 0 0.907268 -0.000000 5.972832 7 6 0 2.253552 0.000000 6.344908 8 6 0 3.238450 0.000000 5.353064 9 6 0 2.868792 0.000000 4.013416 10 1 0 3.644868 0.000000 3.250037 11 1 0 4.284069 0.000000 5.643445 12 8 0 2.668369 -0.000000 7.651143 13 1 0 1.887205 -0.000000 8.225593 14 1 0 0.133106 -0.000000 6.738453 15 1 0 -0.510484 -0.000000 4.346366 16 1 0 2.038437 0.000000 1.644252 17 8 0 -1.071247 -0.000000 2.204578 18 1 0 -0.910181 -0.000000 -0.314337 19 1 0 0.633441 0.886532 -0.268821 20 1 0 0.633441 -0.886532 -0.268821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525197 0.000000 3 N 2.429248 1.377545 0.000000 4 C 3.810389 2.521487 1.414885 0.000000 5 C 4.554563 3.058391 2.480796 1.401684 0.000000 6 C 5.932645 4.448611 3.738869 2.418863 1.394780 7 C 6.610120 5.236421 4.223977 2.810660 2.430030 8 C 6.123040 4.942797 3.700089 2.433508 2.801011 9 C 4.797481 3.736383 2.411289 1.403783 2.416063 10 H 4.745096 3.992154 2.617662 2.161196 3.404254 11 H 6.948763 5.877666 4.569331 3.420144 3.886167 12 O 7.980304 6.596754 5.592511 4.180343 3.700414 13 H 8.324316 6.871946 6.014331 4.608156 3.842941 14 H 6.643213 5.122800 4.622062 3.400820 2.146616 15 H 4.294705 2.776706 2.724446 2.150262 1.080738 16 H 2.481013 2.036765 1.011400 2.055079 3.343407 17 O 2.412794 1.223272 2.298389 2.956548 2.907163 18 H 1.090396 2.136155 3.336185 4.633630 5.149885 19 H 1.096694 2.177712 2.733221 4.097128 4.978754 20 H 1.096694 2.177712 2.733221 4.097128 4.978754 6 7 8 9 10 6 C 0.000000 7 C 1.396753 0.000000 8 C 2.412161 1.397777 0.000000 9 C 2.772524 2.411302 1.389713 0.000000 10 H 3.861096 3.393227 2.141938 1.088596 0.000000 11 H 3.392827 2.148267 1.085191 2.158704 2.477293 12 O 2.432736 1.370519 2.367733 3.643244 4.508135 13 H 2.456666 1.916034 3.174475 4.325038 5.276888 14 H 1.088808 2.156657 3.400362 3.861322 4.949901 15 H 2.157640 3.410874 3.881745 3.395638 4.297544 16 H 4.473941 4.705576 3.898117 2.510464 2.271379 17 O 4.256085 5.310049 5.337270 4.335413 4.830603 18 H 6.544587 7.372567 7.023572 5.745440 5.783876 19 H 6.310242 6.866740 6.259201 4.911241 4.715611 20 H 6.310242 6.866740 6.259201 4.911241 4.715611 11 12 13 14 15 11 H 0.000000 12 O 2.577079 0.000000 13 H 3.523130 0.969645 0.000000 14 H 4.292963 2.694543 2.299663 0.000000 15 H 4.966905 4.585483 4.560407 2.477153 0.000000 16 H 4.586547 6.039831 6.583079 5.438858 3.714623 17 O 6.364371 6.606799 6.708581 4.691107 2.213981 18 H 7.904138 8.732405 8.986422 7.129537 4.677811 19 H 7.004849 8.225126 8.632087 7.080831 4.836781 20 H 7.004849 8.225126 8.632087 7.080831 4.836781 16 17 18 19 20 16 H 0.000000 17 O 3.159763 0.000000 18 H 3.539833 2.524060 0.000000 19 H 2.533732 3.132029 1.780668 0.000000 20 H 2.533732 3.132029 1.780668 1.773063 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.379378 2.138361 -0.000000 2 6 0 -2.462681 0.919389 -0.000000 3 7 0 -1.122733 1.239029 -0.000000 4 6 0 0.000000 0.378001 -0.000000 5 6 0 -0.098035 -1.020251 0.000000 6 6 0 1.061420 -1.795541 0.000000 7 6 0 2.325272 -1.200899 0.000000 8 6 0 2.426481 0.193209 0.000000 9 6 0 1.273375 0.968869 -0.000000 10 1 0 1.364961 2.053605 -0.000000 11 1 0 3.408990 0.653988 0.000000 12 8 0 3.490878 -1.921790 0.000000 13 1 0 3.272364 -2.866492 0.000000 14 1 0 0.972745 -2.880732 0.000000 15 1 0 -1.073752 -1.484977 0.000000 16 1 0 -0.899899 2.225576 -0.000000 17 8 0 -2.894364 -0.225182 -0.000000 18 1 0 -4.412948 1.790948 -0.000000 19 1 0 -3.212085 2.761910 0.886532 20 1 0 -3.212085 2.761910 -0.886532 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5920961 0.5431695 0.4732236 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.9630065781 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 183 RedAO= T EigKep= 4.20D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/556297/Gau-4603.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=217120852. 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) = -515.479979548 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 183 NBasis= 183 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 183 NOA= 40 NOB= 40 NVA= 143 NVB= 143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=217129294. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 9.53D-15 1.67D-09 XBig12= 1.69D+02 9.56D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.53D-15 1.67D-09 XBig12= 3.14D+01 1.22D+00. 60 vectors produced by pass 2 Test12= 9.53D-15 1.67D-09 XBig12= 2.44D-01 7.23D-02. 60 vectors produced by pass 3 Test12= 9.53D-15 1.67D-09 XBig12= 6.58D-04 4.06D-03. 60 vectors produced by pass 4 Test12= 9.53D-15 1.67D-09 XBig12= 8.57D-07 2.04D-04. 43 vectors produced by pass 5 Test12= 9.53D-15 1.67D-09 XBig12= 6.84D-10 3.20D-06. 3 vectors produced by pass 6 Test12= 9.53D-15 1.67D-09 XBig12= 5.29D-13 1.16D-07. 1 vectors produced by pass 7 Test12= 9.53D-15 1.67D-09 XBig12= 4.44D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 347 with 60 vectors. Isotropic polarizability for W= 0.000000 95.95 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17615 -19.11695 -14.37504 -10.29404 -10.24527 Alpha occ. eigenvalues -- -10.23037 -10.19581 -10.19531 -10.18919 -10.18755 Alpha occ. eigenvalues -- -10.18460 -1.05557 -1.03546 -0.93867 -0.84400 Alpha occ. eigenvalues -- -0.75967 -0.74918 -0.71787 -0.63172 -0.62599 Alpha occ. eigenvalues -- -0.56982 -0.54358 -0.53723 -0.48163 -0.45973 Alpha occ. eigenvalues -- -0.45395 -0.44147 -0.42260 -0.41968 -0.40714 Alpha occ. eigenvalues -- -0.40211 -0.39488 -0.38547 -0.37521 -0.34186 Alpha occ. eigenvalues -- -0.34009 -0.28527 -0.25208 -0.25063 -0.20031 Alpha virt. eigenvalues -- -0.00207 -0.00044 0.05080 0.06370 0.07414 Alpha virt. eigenvalues -- 0.10036 0.12323 0.14785 0.15974 0.16373 Alpha virt. eigenvalues -- 0.17787 0.18312 0.19681 0.22125 0.23805 Alpha virt. eigenvalues -- 0.26069 0.29793 0.32163 0.33283 0.34436 Alpha virt. eigenvalues -- 0.37420 0.40042 0.49339 0.51335 0.52186 Alpha virt. eigenvalues -- 0.52937 0.53471 0.54472 0.55661 0.57272 Alpha virt. eigenvalues -- 0.58892 0.58940 0.59391 0.60828 0.61949 Alpha virt. eigenvalues -- 0.63691 0.63816 0.64962 0.67012 0.67255 Alpha virt. eigenvalues -- 0.71135 0.73147 0.75509 0.77741 0.81319 Alpha virt. eigenvalues -- 0.81941 0.82748 0.85060 0.85288 0.86111 Alpha virt. eigenvalues -- 0.87406 0.89036 0.89854 0.90731 0.94381 Alpha virt. eigenvalues -- 0.94986 0.96090 0.97080 0.98769 0.99847 Alpha virt. eigenvalues -- 1.02148 1.03778 1.06726 1.14927 1.16355 Alpha virt. eigenvalues -- 1.18462 1.24091 1.24762 1.25779 1.29507 Alpha virt. eigenvalues -- 1.30344 1.35001 1.36857 1.37684 1.38261 Alpha virt. eigenvalues -- 1.45031 1.45456 1.46028 1.49376 1.51279 Alpha virt. eigenvalues -- 1.53449 1.58089 1.65351 1.69993 1.73461 Alpha virt. eigenvalues -- 1.74690 1.78904 1.80631 1.81206 1.82546 Alpha virt. eigenvalues -- 1.83004 1.87168 1.87461 1.91532 1.94548 Alpha virt. eigenvalues -- 1.94829 1.97169 1.98318 2.02858 2.05981 Alpha virt. eigenvalues -- 2.06270 2.12855 2.12950 2.13269 2.15522 Alpha virt. eigenvalues -- 2.19677 2.25769 2.29570 2.31002 2.33577 Alpha virt. eigenvalues -- 2.34951 2.35520 2.40242 2.43316 2.43443 Alpha virt. eigenvalues -- 2.49971 2.53625 2.58192 2.64256 2.64659 Alpha virt. eigenvalues -- 2.67683 2.69640 2.72912 2.75465 2.82094 Alpha virt. eigenvalues -- 2.88352 2.94638 2.96279 2.99142 3.07184 Alpha virt. eigenvalues -- 3.29426 3.43517 3.93864 4.03657 4.09469 Alpha virt. eigenvalues -- 4.10247 4.11673 4.19439 4.24056 4.33147 Alpha virt. eigenvalues -- 4.39804 4.52235 4.77566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345084 0.340508 -0.129376 0.005461 0.000439 0.000005 2 C 0.340508 4.335692 0.240186 -0.025073 -0.003587 0.000432 3 N -0.129376 0.240186 7.281087 0.229213 -0.064263 0.005728 4 C 0.005461 -0.025073 0.229213 4.539168 0.566016 -0.018872 5 C 0.000439 -0.003587 -0.064263 0.566016 5.018741 0.444489 6 C 0.000005 0.000432 0.005728 -0.018872 0.444489 5.135255 7 C 0.000000 0.000002 0.000316 -0.035768 -0.007822 0.496384 8 C 0.000001 -0.000083 0.005017 -0.015104 -0.037789 -0.065002 9 C -0.000417 0.005001 -0.055641 0.501767 -0.060126 -0.042487 10 H -0.000007 0.000115 -0.009800 -0.047562 0.006323 0.000349 11 H -0.000000 0.000001 -0.000085 0.004021 0.000089 0.007025 12 O 0.000000 0.000000 -0.000000 0.000130 0.004530 -0.059898 13 H -0.000000 0.000000 -0.000000 -0.000048 0.000602 -0.004246 14 H -0.000000 -0.000002 -0.000110 0.003023 -0.031766 0.345361 15 H 0.000531 0.002395 -0.012697 -0.025214 0.335500 -0.035774 16 H 0.002251 -0.022328 0.295786 -0.028156 0.005282 -0.000034 17 O -0.075066 0.599088 -0.091436 -0.003680 -0.008871 0.000814 18 H 0.358554 -0.020510 0.004785 -0.000083 -0.000005 -0.000000 19 H 0.352299 -0.023001 0.002927 -0.000076 -0.000014 -0.000000 20 H 0.352299 -0.023001 0.002927 -0.000076 -0.000014 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000417 -0.000007 -0.000000 0.000000 2 C 0.000002 -0.000083 0.005001 0.000115 0.000001 0.000000 3 N 0.000316 0.005017 -0.055641 -0.009800 -0.000085 -0.000000 4 C -0.035768 -0.015104 0.501767 -0.047562 0.004021 0.000130 5 C -0.007822 -0.037789 -0.060126 0.006323 0.000089 0.004530 6 C 0.496384 -0.065002 -0.042487 0.000349 0.007025 -0.059898 7 C 4.488153 0.547263 -0.021798 0.004445 -0.034182 0.283025 8 C 0.547263 4.921636 0.536089 -0.036168 0.346535 -0.050619 9 C -0.021798 0.536089 5.030717 0.344595 -0.041328 0.003237 10 H 0.004445 -0.036168 0.344595 0.614647 -0.006689 -0.000059 11 H -0.034182 0.346535 -0.041328 -0.006689 0.585589 -0.001259 12 O 0.283025 -0.050619 0.003237 -0.000059 -0.001259 8.231548 13 H -0.031887 0.006166 -0.000171 0.000006 -0.000336 0.242949 14 H -0.046382 0.005235 0.000786 0.000015 -0.000187 -0.005498 15 H 0.003039 0.000207 0.005921 -0.000159 0.000010 -0.000036 16 H -0.000016 0.000011 -0.005594 0.008718 -0.000016 -0.000000 17 O -0.000002 -0.000004 0.000314 0.000004 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000003 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000004 -0.000005 0.000000 -0.000000 20 H -0.000000 -0.000000 0.000004 -0.000005 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000531 0.002251 -0.075066 0.358554 2 C 0.000000 -0.000002 0.002395 -0.022328 0.599088 -0.020510 3 N -0.000000 -0.000110 -0.012697 0.295786 -0.091436 0.004785 4 C -0.000048 0.003023 -0.025214 -0.028156 -0.003680 -0.000083 5 C 0.000602 -0.031766 0.335500 0.005282 -0.008871 -0.000005 6 C -0.004246 0.345361 -0.035774 -0.000034 0.000814 -0.000000 7 C -0.031887 -0.046382 0.003039 -0.000016 -0.000002 -0.000000 8 C 0.006166 0.005235 0.000207 0.000011 -0.000004 -0.000000 9 C -0.000171 0.000786 0.005921 -0.005594 0.000314 0.000003 10 H 0.000006 0.000015 -0.000159 0.008718 0.000004 0.000000 11 H -0.000336 -0.000187 0.000010 -0.000016 -0.000000 0.000000 12 O 0.242949 -0.005498 -0.000036 -0.000000 0.000000 -0.000000 13 H 0.372749 0.007074 -0.000011 0.000000 0.000000 0.000000 14 H 0.007074 0.605295 -0.005444 0.000004 -0.000003 0.000000 15 H -0.000011 -0.005444 0.516532 -0.000187 0.027213 0.000001 16 H 0.000000 0.000004 -0.000187 0.412933 0.003416 -0.000175 17 O 0.000000 -0.000003 0.027213 0.003416 8.031547 0.005401 18 H 0.000000 0.000000 0.000001 -0.000175 0.005401 0.500526 19 H -0.000000 0.000000 -0.000015 0.000767 0.001172 -0.020353 20 H -0.000000 0.000000 -0.000015 0.000767 0.001172 -0.020353 19 20 1 C 0.352299 0.352299 2 C -0.023001 -0.023001 3 N 0.002927 0.002927 4 C -0.000076 -0.000076 5 C -0.000014 -0.000014 6 C -0.000000 -0.000000 7 C -0.000000 -0.000000 8 C -0.000000 -0.000000 9 C 0.000004 0.000004 10 H -0.000005 -0.000005 11 H 0.000000 0.000000 12 O -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000000 0.000000 15 H -0.000015 -0.000015 16 H 0.000767 0.000767 17 O 0.001172 0.001172 18 H -0.020353 -0.020353 19 H 0.545977 -0.029042 20 H -0.029042 0.545977 Mulliken charges: 1 1 C -0.552566 2 C 0.594164 3 N -0.704561 4 C 0.350913 5 C -0.167756 6 C -0.209528 7 C 0.355229 8 C -0.163390 9 C -0.200875 10 H 0.121237 11 H 0.140812 12 O -0.648051 13 H 0.407153 14 H 0.122596 15 H 0.188202 16 H 0.326574 17 O -0.491079 18 H 0.192208 19 H 0.169360 20 H 0.169360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021639 2 C 0.594164 3 N -0.377987 4 C 0.350913 5 C 0.020445 6 C -0.086932 7 C 0.355229 8 C -0.022579 9 C -0.079638 12 O -0.240898 17 O -0.491079 APT charges: 1 1 C -0.072408 2 C 1.125792 3 N -0.862234 4 C 0.345130 5 C -0.055138 6 C -0.092028 7 C 0.549140 8 C -0.083999 9 C -0.014356 10 H 0.014637 11 H 0.038840 12 O -0.760326 13 H 0.286633 14 H 0.008231 15 H 0.112268 16 H 0.168469 17 O -0.714538 18 H 0.020861 19 H -0.007488 20 H -0.007488 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066522 2 C 1.125792 3 N -0.693764 4 C 0.345130 5 C 0.057130 6 C -0.083797 7 C 0.549140 8 C -0.045159 9 C 0.000282 12 O -0.473693 17 O -0.714538 Electronic spatial extent (au): = 2251.0104 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6077 Y= 2.0252 Z= -0.0000 Tot= 2.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.2743 YY= -46.4597 ZZ= -66.0955 XY= -9.3940 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3311 YY= 14.4835 ZZ= -5.1524 XY= -9.3940 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6333 YYY= -22.7501 ZZZ= 0.0000 XYY= 12.8541 XXY= 17.2566 XXZ= 0.0000 XZZ= -5.2898 YZZ= 0.2198 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2116.0876 YYYY= -633.2667 ZZZZ= -69.4432 XXXY= 325.9729 XXXZ= -0.0000 YYYX= 265.4416 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -377.8353 XXZZ= -352.5211 YYZZ= -146.2179 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 123.5531 N-N= 5.699630065781D+02 E-N=-2.340942452107D+03 KE= 5.106900232746D+02 Symmetry A' KE= 4.905729025270D+02 Symmetry A" KE= 2.011712074755D+01 Exact polarizability: 136.932 -19.165 110.382 0.000 -0.000 40.538 Approx polarizability: 204.461 -8.264 181.476 -0.000 -0.000 60.644 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -69.9704 -2.9676 -0.0006 0.0007 0.0009 4.4903 Low frequencies --- 6.8002 50.9875 74.8061 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.8793457 7.2506456 119.4730215 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 -- -69.9701 50.9803 74.8037 Red. masses -- 1.0760 5.5771 3.6675 Frc consts -- 0.0031 0.0085 0.0121 IR Inten -- 0.1705 5.0546 5.6423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 0.31 2 6 0.00 0.00 0.01 -0.00 -0.00 0.06 -0.00 0.00 -0.00 3 7 0.00 0.00 0.05 -0.00 -0.00 -0.23 0.00 0.00 -0.08 4 6 -0.00 0.00 0.02 -0.00 -0.00 -0.15 0.00 0.00 -0.12 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.29 0.00 0.00 -0.06 6 6 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 -0.00 0.03 7 6 0.00 -0.00 -0.01 0.00 0.00 0.03 0.00 -0.00 0.05 8 6 0.00 -0.00 0.01 0.00 0.00 0.15 0.00 -0.00 -0.07 9 6 0.00 -0.00 0.02 -0.00 -0.00 0.07 0.00 -0.00 -0.15 10 1 -0.00 -0.00 0.03 -0.00 -0.00 0.18 0.00 -0.00 -0.22 11 1 0.00 0.00 0.01 -0.00 0.00 0.33 0.00 -0.00 -0.07 12 8 0.00 -0.00 -0.02 0.00 0.00 0.14 0.00 -0.00 0.18 13 1 0.00 -0.00 -0.02 0.00 0.00 0.05 0.00 -0.00 0.26 14 1 0.00 0.00 -0.02 0.00 -0.00 -0.30 -0.00 0.00 0.09 15 1 0.00 -0.00 -0.00 -0.00 0.00 -0.44 0.00 -0.00 -0.07 16 1 0.00 0.00 0.08 0.00 0.00 -0.36 0.00 0.00 0.06 17 8 0.00 0.00 -0.02 -0.00 0.00 0.33 0.00 -0.00 -0.17 18 1 -0.00 -0.00 0.50 0.00 0.00 0.18 -0.00 -0.00 0.59 19 1 0.35 0.35 -0.35 0.10 0.11 -0.08 0.26 -0.03 0.28 20 1 -0.35 -0.35 -0.35 -0.10 -0.11 -0.08 -0.26 0.03 0.28 4 5 6 A' A" A' Frequencies -- 155.1379 179.6176 314.9995 Red. masses -- 4.9164 5.3628 7.5075 Frc consts -- 0.0697 0.1019 0.4389 IR Inten -- 8.7351 0.0009 0.0383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.21 -0.00 0.00 -0.00 -0.12 0.23 0.00 0.00 2 6 0.08 -0.03 -0.00 0.00 0.00 0.10 0.19 0.00 0.00 3 7 0.04 0.14 0.00 -0.00 -0.00 0.35 0.10 0.03 -0.00 4 6 0.06 0.16 -0.00 -0.00 -0.00 0.02 -0.10 -0.12 -0.00 5 6 -0.03 0.17 -0.00 -0.00 -0.00 -0.14 -0.16 -0.12 -0.00 6 6 -0.11 0.08 -0.00 0.00 0.00 -0.21 -0.14 -0.09 0.00 7 6 -0.07 -0.02 -0.00 0.00 0.00 -0.07 -0.19 0.04 0.00 8 6 0.04 -0.03 0.00 -0.00 0.00 -0.20 -0.20 0.02 -0.00 9 6 0.09 0.08 -0.00 -0.00 -0.00 -0.14 -0.17 -0.04 0.00 10 1 0.18 0.07 -0.00 -0.00 -0.00 -0.15 -0.27 -0.03 0.00 11 1 0.07 -0.10 -0.00 -0.00 0.00 -0.22 -0.19 -0.00 0.00 12 8 -0.15 -0.15 0.00 0.00 0.00 0.27 -0.07 0.26 -0.00 13 1 -0.26 -0.12 -0.00 0.00 0.00 0.37 0.14 0.21 0.00 14 1 -0.19 0.09 -0.00 0.00 0.00 -0.25 -0.06 -0.09 0.00 15 1 -0.06 0.23 -0.00 0.00 -0.00 -0.13 -0.16 -0.11 0.00 16 1 -0.04 0.16 -0.00 0.00 -0.00 0.37 0.20 0.00 0.00 17 8 0.25 -0.10 0.00 -0.00 0.00 0.03 0.36 -0.06 -0.00 18 1 -0.08 -0.44 -0.00 0.00 0.00 -0.35 0.20 0.10 0.00 19 1 -0.29 -0.18 0.00 -0.21 0.03 -0.10 0.29 -0.01 -0.00 20 1 -0.29 -0.18 -0.00 0.21 -0.03 -0.10 0.29 -0.01 0.00 7 8 9 A' A" A" Frequencies -- 318.4923 341.4640 378.6838 Red. masses -- 3.9385 1.0880 6.0413 Frc consts -- 0.2354 0.0747 0.5104 IR Inten -- 0.7648 120.0369 1.8324 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 2 6 0.00 -0.18 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.11 3 7 -0.02 -0.11 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.20 4 6 0.06 0.07 0.00 -0.00 0.00 0.01 -0.00 0.00 0.28 5 6 -0.00 0.09 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.20 6 6 -0.04 0.10 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.18 7 6 -0.05 0.09 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.27 8 6 0.03 0.09 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.25 9 6 0.04 0.11 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.26 10 1 0.02 0.12 0.00 0.00 -0.00 0.04 0.00 -0.00 0.38 11 1 0.05 0.05 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.30 12 8 -0.15 -0.06 -0.00 0.00 -0.00 -0.07 0.00 0.00 0.19 13 1 -0.30 -0.02 0.00 0.00 -0.00 0.99 0.00 0.00 0.04 14 1 -0.03 0.10 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 -0.21 15 1 -0.03 0.14 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.23 16 1 -0.15 -0.08 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.37 17 8 -0.11 -0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 0.16 0.33 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.17 19 1 0.47 -0.05 -0.00 0.01 -0.00 0.00 0.14 -0.08 0.07 20 1 0.47 -0.05 0.00 -0.01 0.00 0.00 -0.14 0.08 0.07 10 11 12 A" A' A' Frequencies -- 422.7682 428.7925 507.6172 Red. masses -- 3.2846 3.9068 4.6748 Frc consts -- 0.3459 0.4232 0.7097 IR Inten -- 0.1497 8.5637 23.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.04 0.15 -0.00 2 6 0.00 0.00 -0.02 -0.01 -0.06 -0.00 -0.14 -0.04 0.00 3 7 0.00 -0.00 -0.02 -0.00 0.01 0.00 -0.18 0.12 -0.00 4 6 -0.00 -0.00 0.02 0.09 0.12 0.00 -0.16 0.12 -0.00 5 6 0.00 -0.00 0.24 -0.02 0.14 0.00 0.01 0.09 0.00 6 6 0.00 0.00 -0.24 -0.15 -0.10 -0.00 0.03 0.06 0.00 7 6 0.00 0.00 -0.01 -0.11 -0.16 0.00 0.12 -0.10 -0.00 8 6 0.00 0.00 0.21 -0.03 -0.18 0.00 -0.08 -0.07 -0.00 9 6 -0.00 0.00 -0.21 0.13 0.04 -0.00 -0.10 -0.03 0.00 10 1 -0.00 0.00 -0.44 0.31 0.02 -0.00 0.03 -0.04 0.00 11 1 -0.00 0.00 0.40 0.06 -0.37 0.00 -0.14 0.06 0.00 12 8 -0.00 -0.00 0.02 0.12 0.20 0.00 0.18 -0.12 0.00 13 1 -0.00 -0.00 -0.12 0.52 0.11 -0.00 0.17 -0.12 -0.00 14 1 0.00 0.00 -0.46 -0.33 -0.08 -0.00 -0.12 0.07 0.00 15 1 0.00 -0.00 0.46 -0.09 0.29 0.00 0.08 -0.03 0.00 16 1 0.00 -0.00 0.03 -0.11 0.04 -0.00 -0.23 0.13 0.00 17 8 0.00 -0.00 0.01 -0.11 -0.03 -0.00 0.17 -0.16 -0.00 18 1 0.00 -0.00 0.03 0.02 0.01 0.00 -0.11 0.58 -0.00 19 1 0.02 -0.02 0.01 0.06 -0.05 -0.00 0.30 0.08 -0.01 20 1 -0.02 0.02 0.01 0.06 -0.05 0.00 0.30 0.08 0.01 13 14 15 A" A" A" Frequencies -- 523.7312 530.8057 613.3896 Red. masses -- 1.4192 2.3250 1.9592 Frc consts -- 0.2293 0.3860 0.4343 IR Inten -- 79.0556 1.0404 7.8156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.03 2 6 0.00 0.00 0.12 -0.00 -0.00 -0.02 0.00 0.00 0.25 3 7 0.00 -0.00 -0.13 -0.00 0.00 -0.07 0.00 0.00 -0.05 4 6 0.00 -0.00 -0.02 -0.00 0.00 0.23 0.00 -0.00 0.01 5 6 -0.00 -0.00 0.02 -0.00 0.00 -0.05 -0.00 -0.00 0.03 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.00 -0.00 -0.02 7 6 -0.00 0.00 -0.05 0.00 -0.00 0.23 0.00 0.00 0.03 8 6 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.01 9 6 0.00 0.00 0.02 -0.00 -0.00 -0.03 0.00 -0.00 0.00 10 1 -0.00 0.00 0.02 0.00 -0.00 -0.47 -0.00 -0.00 -0.01 11 1 0.00 -0.00 0.04 -0.00 0.00 -0.47 0.00 0.00 -0.06 12 8 -0.00 0.00 0.01 0.00 -0.00 -0.05 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.02 0.00 -0.00 -0.04 -0.00 0.00 -0.02 14 1 0.00 -0.00 0.07 -0.00 0.00 -0.45 0.00 -0.00 -0.13 15 1 -0.00 0.00 0.07 0.00 -0.00 -0.42 -0.00 0.00 -0.05 16 1 0.00 -0.00 0.92 -0.00 0.00 0.23 0.00 0.00 -0.70 17 8 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.11 18 1 0.00 -0.00 -0.13 0.00 0.00 0.02 -0.00 -0.00 -0.23 19 1 -0.14 0.13 -0.07 0.02 -0.02 0.01 -0.26 0.30 -0.14 20 1 0.14 -0.13 -0.07 -0.02 0.02 0.01 0.26 -0.30 -0.14 16 17 18 A' A' A" Frequencies -- 634.9919 660.7954 712.8510 Red. masses -- 5.4244 6.2263 4.2942 Frc consts -- 1.2886 1.6018 1.2857 IR Inten -- 0.1976 0.0395 0.1740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.25 0.00 -0.11 0.14 -0.00 -0.00 0.00 0.01 2 6 -0.13 0.00 0.00 -0.10 -0.03 0.00 -0.00 0.00 0.02 3 7 -0.06 -0.11 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 -0.03 4 6 0.14 -0.01 -0.00 0.00 -0.09 0.00 0.00 -0.00 0.31 5 6 0.22 -0.07 0.00 -0.26 -0.04 -0.00 0.00 -0.00 -0.17 6 6 0.07 -0.24 -0.00 -0.11 0.20 0.00 0.00 -0.00 0.16 7 6 -0.11 0.00 0.00 -0.00 0.09 -0.00 -0.00 -0.00 -0.30 8 6 -0.01 0.01 -0.00 0.37 -0.01 0.00 -0.00 -0.00 0.17 9 6 0.10 0.16 0.00 0.20 -0.28 -0.00 0.00 0.00 -0.16 10 1 0.12 0.16 0.00 0.11 -0.27 -0.00 0.00 0.00 -0.43 11 1 0.09 -0.21 -0.00 0.38 -0.05 -0.00 0.00 -0.00 0.40 12 8 -0.16 0.07 0.00 -0.03 0.12 0.00 -0.00 0.00 0.03 13 1 -0.14 0.07 -0.00 0.07 0.10 -0.00 -0.00 0.00 0.06 14 1 0.13 -0.24 -0.00 0.04 0.18 -0.00 0.00 -0.00 0.42 15 1 0.17 0.05 0.00 -0.25 -0.08 0.00 0.00 0.00 -0.39 16 1 -0.04 -0.11 0.00 -0.02 -0.03 0.00 -0.00 0.00 -0.16 17 8 0.15 -0.10 -0.00 0.06 -0.10 -0.00 0.00 -0.00 -0.01 18 1 -0.26 0.45 -0.00 -0.18 0.35 -0.00 -0.00 0.00 -0.01 19 1 -0.09 0.23 -0.00 0.00 0.12 -0.00 -0.02 0.03 -0.01 20 1 -0.09 0.23 0.00 0.00 0.12 0.00 0.02 -0.03 -0.01 19 20 21 A' A" A" Frequencies -- 800.0711 817.1520 835.4748 Red. masses -- 4.8185 1.2604 1.6791 Frc consts -- 1.8173 0.4959 0.6906 IR Inten -- 12.9220 0.0023 58.1295 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.15 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.06 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 3 7 -0.08 0.29 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 4 6 -0.09 0.06 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.11 5 6 0.18 -0.05 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 -0.05 6 6 0.15 -0.09 -0.00 0.00 -0.00 -0.09 -0.00 -0.00 -0.11 7 6 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.13 8 6 0.07 -0.09 -0.00 0.00 -0.00 0.07 0.00 0.00 -0.08 9 6 0.03 -0.20 -0.00 0.00 -0.00 0.08 0.00 0.00 -0.09 10 1 0.17 -0.21 0.00 0.00 -0.00 -0.50 -0.00 0.00 0.48 11 1 0.08 -0.12 0.00 0.00 -0.00 -0.50 0.00 0.00 0.46 12 8 -0.20 0.12 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 13 1 -0.16 0.12 0.00 -0.00 0.00 0.05 0.00 -0.00 -0.02 14 1 0.27 -0.10 0.00 0.00 -0.00 0.60 -0.00 -0.00 0.64 15 1 0.28 -0.26 0.00 0.00 -0.00 0.34 -0.00 0.00 0.30 16 1 -0.12 0.30 0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.01 17 8 -0.06 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 0.00 0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.27 -0.18 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 1 0.27 -0.18 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 22 23 24 A' A" A" Frequencies -- 868.6213 931.0184 958.8792 Red. masses -- 5.3953 1.2906 1.2819 Frc consts -- 2.3984 0.6591 0.6944 IR Inten -- 7.7281 0.0002 2.7352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.06 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 3 7 0.04 -0.22 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 4 6 -0.02 0.01 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.04 5 6 0.21 0.22 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.13 6 6 0.08 0.26 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.08 7 6 0.02 -0.03 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 8 6 -0.16 -0.19 -0.00 0.00 0.00 -0.11 -0.00 0.00 -0.01 9 6 -0.07 -0.24 -0.00 -0.00 -0.00 0.11 -0.00 -0.00 0.00 10 1 0.13 -0.26 0.00 -0.00 0.00 -0.68 0.00 -0.00 -0.01 11 1 -0.23 -0.06 0.00 0.00 0.00 0.71 -0.00 0.00 0.02 12 8 -0.12 0.09 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 13 1 -0.07 0.08 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.01 14 1 -0.14 0.29 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.46 15 1 0.30 0.07 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.87 16 1 0.08 -0.23 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.02 17 8 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 1 0.09 -0.22 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.24 0.13 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.24 0.13 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 26 27 A' A' A' Frequencies -- 966.5862 1014.0520 1033.8685 Red. masses -- 6.4062 1.7268 2.3380 Frc consts -- 3.5264 1.0462 1.4724 IR Inten -- 3.6078 30.0958 4.1831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.20 -0.00 -0.11 -0.11 0.00 0.05 0.03 -0.00 2 6 0.16 -0.22 0.00 -0.06 0.03 -0.00 0.01 -0.01 0.00 3 7 0.32 0.27 -0.00 0.09 -0.02 0.00 -0.04 0.02 -0.00 4 6 0.09 -0.00 -0.00 0.06 -0.05 0.00 -0.01 0.01 -0.00 5 6 -0.03 -0.04 0.00 -0.01 -0.01 -0.00 -0.11 -0.14 0.00 6 6 0.02 0.01 -0.00 0.02 0.09 0.00 0.09 0.14 -0.00 7 6 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 8 6 -0.14 -0.01 0.00 -0.08 -0.04 0.00 -0.09 -0.13 -0.00 9 6 -0.06 -0.06 -0.00 0.01 0.03 0.00 0.08 0.15 -0.00 10 1 -0.11 -0.06 -0.00 0.05 0.02 -0.00 0.37 0.13 -0.00 11 1 -0.23 0.18 -0.00 -0.06 -0.09 -0.00 0.07 -0.48 0.00 12 8 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 13 1 -0.08 0.01 -0.00 -0.02 0.00 0.00 -0.02 0.01 -0.00 14 1 0.10 0.01 0.00 0.05 0.09 -0.00 0.42 0.11 0.00 15 1 -0.02 -0.06 -0.00 -0.01 -0.02 0.00 0.02 -0.42 -0.00 16 1 0.21 0.30 -0.00 0.25 -0.05 0.00 -0.12 0.03 -0.00 17 8 -0.18 -0.22 -0.00 0.01 0.05 0.00 -0.00 -0.01 -0.00 18 1 -0.17 0.25 0.00 -0.34 0.57 -0.00 0.13 -0.21 0.00 19 1 -0.23 0.25 -0.01 0.42 -0.17 -0.06 -0.14 0.05 0.02 20 1 -0.23 0.25 0.01 0.42 -0.17 0.06 -0.14 0.05 -0.02 28 29 30 A" A' A' Frequencies -- 1058.4290 1140.5402 1203.9462 Red. masses -- 1.6873 1.3310 1.1690 Frc consts -- 1.1137 1.0201 0.9983 IR Inten -- 4.4863 28.2355 47.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.16 0.01 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.18 -0.01 0.01 0.00 0.00 -0.00 -0.00 3 7 0.00 -0.00 -0.02 -0.03 -0.02 -0.00 0.01 -0.01 0.00 4 6 0.00 -0.00 -0.00 0.05 0.03 -0.00 -0.03 0.01 -0.00 5 6 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.03 0.00 6 6 -0.00 -0.00 -0.00 0.03 -0.06 -0.00 -0.02 0.01 -0.00 7 6 -0.00 -0.00 -0.00 0.04 0.04 0.00 0.00 -0.06 -0.00 8 6 0.00 0.00 0.00 -0.08 -0.01 -0.00 -0.00 0.05 0.00 9 6 -0.00 -0.00 0.00 0.04 -0.06 0.00 0.06 0.02 0.00 10 1 -0.00 -0.00 -0.01 0.46 -0.10 -0.00 0.44 -0.01 -0.00 11 1 -0.00 0.00 -0.00 -0.29 0.42 0.00 -0.24 0.55 -0.00 12 8 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.04 0.01 0.00 13 1 0.00 -0.00 0.00 -0.21 0.05 -0.00 0.27 -0.06 0.00 14 1 -0.00 -0.00 0.00 0.41 -0.10 0.00 -0.32 0.04 0.00 15 1 -0.00 0.00 -0.02 -0.28 0.42 -0.00 0.21 -0.45 -0.00 16 1 0.00 -0.00 -0.03 -0.08 -0.01 0.00 0.05 -0.02 -0.00 17 8 0.00 0.00 -0.03 0.01 0.01 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 0.32 0.02 -0.03 0.00 -0.01 0.01 -0.00 19 1 0.33 -0.53 0.17 0.00 -0.01 0.00 0.00 0.00 -0.00 20 1 -0.33 0.53 0.17 0.00 -0.01 -0.00 0.00 0.00 0.00 31 32 33 A' A' A' Frequencies -- 1210.9359 1254.9451 1275.9742 Red. masses -- 1.3358 3.5186 2.0487 Frc consts -- 1.1540 3.2649 1.9652 IR Inten -- 140.6275 19.6234 207.9999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.12 -0.01 0.00 0.02 0.01 -0.00 2 6 0.02 -0.00 -0.00 0.29 -0.11 -0.00 -0.11 0.03 0.00 3 7 -0.00 0.00 0.00 -0.00 -0.11 -0.00 0.10 -0.01 -0.00 4 6 -0.02 -0.02 0.00 -0.21 0.15 0.00 -0.17 0.00 -0.00 5 6 -0.02 0.05 -0.00 -0.05 0.04 -0.00 0.01 0.09 0.00 6 6 0.07 0.03 -0.00 0.02 -0.10 0.00 0.02 -0.04 -0.00 7 6 -0.03 -0.10 0.00 0.01 0.02 -0.00 -0.11 0.04 -0.00 8 6 0.02 0.03 -0.00 0.08 0.00 0.00 0.01 0.07 -0.00 9 6 -0.01 0.02 -0.00 -0.04 0.01 -0.00 0.02 -0.01 -0.00 10 1 -0.23 0.04 0.00 0.32 -0.01 -0.00 0.45 -0.04 0.00 11 1 -0.01 0.12 0.00 0.18 -0.21 -0.00 0.16 -0.25 0.00 12 8 -0.08 -0.01 -0.00 0.00 0.01 -0.00 0.05 -0.03 0.00 13 1 0.75 -0.19 0.00 -0.12 0.03 0.00 -0.02 -0.02 -0.00 14 1 0.51 -0.01 0.00 0.26 -0.13 -0.00 0.27 -0.06 0.00 15 1 -0.10 0.20 0.00 0.05 -0.18 0.00 0.06 -0.00 -0.00 16 1 0.00 0.00 -0.00 -0.33 -0.05 -0.00 0.69 -0.15 0.00 17 8 -0.00 -0.00 0.00 -0.01 0.08 0.00 -0.01 -0.05 -0.00 18 1 -0.01 0.02 -0.00 -0.28 0.46 -0.00 0.08 -0.15 0.00 19 1 0.01 0.00 -0.00 0.10 0.11 -0.11 -0.03 -0.03 0.03 20 1 0.01 0.00 0.00 0.10 0.11 0.11 -0.03 -0.03 -0.03 34 35 36 A' A' A' Frequencies -- 1310.3873 1353.3350 1384.1777 Red. masses -- 2.8485 2.0990 2.5453 Frc consts -- 2.8818 2.2650 2.8732 IR Inten -- 42.3145 86.1937 13.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 2 6 -0.01 0.02 -0.00 -0.10 0.02 -0.00 0.02 -0.02 0.00 3 7 0.04 0.00 -0.00 0.09 -0.06 0.00 -0.03 0.01 -0.00 4 6 -0.12 -0.05 0.00 0.02 0.20 0.00 -0.03 -0.11 -0.00 5 6 -0.09 0.02 -0.00 -0.05 0.01 -0.00 -0.08 0.16 0.00 6 6 0.11 -0.05 -0.00 -0.07 -0.05 -0.00 0.12 -0.02 0.00 7 6 0.25 -0.14 0.00 0.07 -0.03 0.00 -0.10 -0.14 -0.00 8 6 0.05 -0.03 -0.00 0.06 -0.10 -0.00 -0.06 0.07 0.00 9 6 -0.01 0.11 -0.00 -0.04 0.02 -0.00 0.19 -0.01 -0.00 10 1 0.02 0.12 -0.00 -0.51 0.06 0.00 -0.50 0.05 -0.00 11 1 0.08 -0.06 0.00 -0.12 0.28 0.00 -0.11 0.17 -0.00 12 8 -0.11 0.09 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 13 1 -0.26 0.12 -0.00 -0.20 0.07 -0.00 -0.60 0.16 0.00 14 1 -0.55 -0.01 0.00 0.43 -0.11 0.00 0.10 -0.02 -0.00 15 1 -0.30 0.43 0.00 0.16 -0.45 -0.00 0.15 -0.31 0.00 16 1 0.39 -0.08 0.00 0.18 -0.08 -0.00 -0.17 0.04 -0.00 17 8 -0.01 -0.04 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 18 1 0.01 -0.03 0.00 0.05 -0.13 0.00 -0.02 0.08 -0.00 19 1 -0.00 -0.00 0.00 0.03 -0.07 0.05 -0.05 0.04 -0.03 20 1 -0.00 -0.00 -0.00 0.03 -0.07 -0.05 -0.05 0.04 0.03 37 38 39 A' A' A' Frequencies -- 1414.3389 1470.0342 1502.2694 Red. masses -- 1.2931 2.5052 1.0938 Frc consts -- 1.5240 3.1897 1.4544 IR Inten -- 19.6871 30.8609 18.1084 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.12 0.00 -0.03 0.01 0.00 -0.04 -0.03 0.00 2 6 -0.04 0.01 0.00 0.10 -0.00 0.00 -0.01 0.02 0.00 3 7 0.01 -0.00 -0.00 -0.09 0.05 -0.00 -0.01 -0.00 -0.00 4 6 0.00 0.01 -0.00 -0.07 -0.10 -0.00 0.02 0.02 -0.00 5 6 0.01 -0.01 0.00 0.13 -0.05 -0.00 -0.02 0.01 0.00 6 6 -0.02 0.00 0.00 -0.12 0.09 0.00 0.01 -0.02 0.00 7 6 0.01 0.01 -0.00 -0.07 -0.07 -0.00 0.01 0.02 0.00 8 6 0.01 -0.02 -0.00 0.12 -0.12 0.00 -0.02 0.02 -0.00 9 6 -0.01 0.01 -0.00 -0.03 0.11 -0.00 0.01 -0.02 -0.00 10 1 -0.01 0.01 -0.00 0.02 0.12 -0.00 -0.04 -0.02 -0.00 11 1 -0.01 0.04 -0.00 -0.15 0.47 -0.00 0.01 -0.06 -0.00 12 8 -0.00 0.00 0.00 0.05 0.02 0.00 -0.01 -0.00 0.00 13 1 0.00 0.00 0.00 -0.36 0.10 0.00 0.06 -0.02 0.00 14 1 0.04 -0.00 -0.00 0.37 0.06 -0.00 -0.05 -0.01 0.00 15 1 -0.00 0.01 0.00 -0.01 0.27 0.00 0.01 -0.07 0.00 16 1 0.11 -0.02 0.00 0.40 -0.07 0.00 0.04 -0.01 0.00 17 8 0.00 -0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.02 -0.00 18 1 -0.13 0.52 -0.00 0.01 -0.12 -0.00 0.09 -0.38 -0.00 19 1 -0.41 0.35 -0.22 0.14 0.10 -0.09 0.30 0.43 -0.37 20 1 -0.41 0.35 0.22 0.14 0.10 0.09 0.30 0.43 0.37 40 41 42 A" A' A' Frequencies -- 1513.7297 1564.6041 1579.8301 Red. masses -- 1.0460 2.8044 1.9607 Frc consts -- 1.4122 4.0448 2.8832 IR Inten -- 8.5433 350.5097 256.5839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 -0.02 0.03 0.00 0.00 0.12 -0.01 0.00 3 7 -0.00 0.00 0.00 -0.07 0.04 0.00 -0.16 0.02 0.00 4 6 0.00 0.00 0.00 0.14 -0.14 -0.00 0.04 0.04 0.00 5 6 -0.00 0.00 -0.00 -0.02 0.16 0.00 -0.04 0.02 -0.00 6 6 -0.00 -0.00 -0.00 -0.16 -0.03 -0.00 0.01 -0.04 -0.00 7 6 0.00 0.00 0.00 0.17 -0.09 -0.00 0.04 0.12 -0.00 8 6 -0.00 0.00 -0.00 -0.01 0.11 0.00 -0.07 -0.03 0.00 9 6 0.00 -0.00 0.00 -0.13 -0.01 -0.00 0.10 -0.03 0.00 10 1 -0.00 -0.00 -0.00 0.44 -0.07 0.00 -0.29 0.00 0.00 11 1 0.00 -0.00 0.00 0.20 -0.31 -0.00 -0.08 -0.03 -0.00 12 8 -0.00 -0.00 0.00 -0.03 0.03 0.00 -0.01 -0.02 -0.00 13 1 0.00 -0.00 0.00 -0.10 0.04 0.00 0.22 -0.07 0.00 14 1 -0.00 -0.00 0.00 0.47 -0.11 -0.00 -0.11 -0.04 -0.00 15 1 0.00 -0.00 0.00 0.27 -0.41 -0.00 0.03 -0.13 0.00 16 1 0.00 -0.00 -0.02 0.11 -0.01 -0.00 0.81 -0.21 -0.00 17 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 18 1 0.00 -0.00 0.73 -0.00 0.02 -0.00 -0.04 0.11 -0.00 19 1 -0.48 -0.00 0.06 -0.01 -0.02 0.02 -0.04 -0.09 0.07 20 1 0.48 0.00 0.06 -0.01 -0.02 -0.02 -0.04 -0.09 -0.07 43 44 45 A' A' A' Frequencies -- 1660.1444 1681.4999 1790.9483 Red. masses -- 4.9258 6.0698 8.2949 Frc consts -- 7.9987 10.1116 15.6757 IR Inten -- 7.3339 7.4806 213.6483 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 -0.01 -0.05 -0.00 2 6 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.22 0.63 0.00 3 7 0.10 0.02 -0.00 0.02 -0.02 -0.00 0.01 -0.08 -0.00 4 6 -0.20 -0.24 0.00 -0.15 0.14 -0.00 -0.02 0.03 0.00 5 6 0.05 0.15 0.00 0.18 -0.23 0.00 0.00 0.01 -0.00 6 6 -0.18 -0.09 -0.00 -0.27 0.10 -0.00 -0.00 -0.01 0.00 7 6 0.18 0.27 0.00 0.17 -0.17 0.00 -0.00 0.01 -0.00 8 6 -0.06 -0.17 -0.00 -0.20 0.26 -0.00 -0.00 0.00 0.00 9 6 0.18 0.09 -0.00 0.27 -0.11 -0.00 0.01 -0.01 0.00 10 1 -0.22 0.13 0.00 -0.34 -0.06 0.00 -0.02 -0.01 -0.00 11 1 -0.19 0.07 0.00 0.10 -0.37 0.00 -0.00 -0.01 -0.00 12 8 -0.04 -0.03 -0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 13 1 0.36 -0.10 0.00 -0.12 0.04 0.00 0.00 -0.00 -0.00 14 1 0.17 -0.13 0.00 0.35 0.05 0.00 0.01 -0.01 -0.00 15 1 0.15 -0.01 0.00 -0.09 0.35 0.00 0.06 -0.12 -0.00 16 1 -0.55 0.16 0.00 0.03 -0.02 0.00 -0.49 0.05 0.00 17 8 0.01 0.01 0.00 -0.00 0.01 0.00 -0.13 -0.37 -0.00 18 1 0.02 -0.05 0.00 -0.00 0.00 -0.00 -0.09 0.26 0.00 19 1 0.02 0.02 -0.02 0.00 -0.00 0.00 0.03 -0.15 0.08 20 1 0.02 0.02 0.02 0.00 -0.00 -0.00 0.03 -0.15 -0.08 46 47 48 A' A" A' Frequencies -- 3052.8950 3111.7753 3167.6750 Red. masses -- 1.0396 1.1014 1.0893 Frc consts -- 5.7085 6.2834 6.4400 IR Inten -- 7.2664 13.4030 40.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.00 -0.00 0.00 -0.09 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 7 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 -0.01 -0.05 -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 0.01 0.01 -0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 0.75 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.05 0.00 12 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.63 0.00 15 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 -0.31 -0.12 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 19 1 0.10 0.37 0.55 0.11 0.41 0.56 -0.00 -0.00 -0.00 20 1 0.10 0.37 -0.55 -0.11 -0.41 0.56 -0.00 -0.00 0.00 49 50 51 A' A' A' Frequencies -- 3169.7032 3179.4138 3217.8628 Red. masses -- 1.0900 1.0995 1.0927 Frc consts -- 6.4522 6.5483 6.6662 IR Inten -- 0.7466 5.7777 7.5285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.08 -0.04 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 7 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 -0.01 -0.07 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.04 -0.00 9 6 0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 1 -0.06 -0.63 0.00 0.00 0.01 -0.00 0.01 0.16 -0.00 11 1 0.10 0.05 0.00 -0.00 -0.00 -0.00 0.89 0.42 -0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.07 0.76 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 15 1 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 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 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 0.89 0.30 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 0.03 0.12 0.19 -0.00 0.00 0.00 20 1 0.00 -0.00 0.00 0.03 0.12 -0.19 -0.00 0.00 -0.00 52 53 54 A' A' A' Frequencies -- 3272.7660 3601.7550 3752.1825 Red. masses -- 1.0919 1.0766 1.0659 Frc consts -- 6.8906 8.2289 8.8420 IR Inten -- 4.2276 14.3268 46.2890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 7 -0.00 -0.00 0.00 -0.02 -0.07 -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 -0.08 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.01 -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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.00 13 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.21 0.98 0.00 14 1 0.00 0.05 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 15 1 0.89 0.44 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.00 -0.00 0.22 0.97 0.00 -0.00 -0.00 0.00 17 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 151.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 502.420082 3322.611695 3813.717384 X 0.909700 0.415265 0.000000 Y -0.415265 0.909700 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17239 0.02607 0.02271 Rotational constants (GHZ): 3.59210 0.54317 0.47322 1 imaginary frequencies ignored. Zero-point vibrational energy 418524.0 (Joules/Mol) 100.02963 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.35 107.63 223.21 258.43 453.21 (Kelvin) 458.24 491.29 544.84 608.27 616.94 730.35 753.53 763.71 882.53 913.61 950.74 1025.63 1151.12 1175.70 1202.06 1249.75 1339.53 1379.61 1390.70 1458.99 1487.51 1522.84 1640.98 1732.21 1742.27 1805.59 1835.84 1885.36 1947.15 1991.52 2034.92 2115.05 2161.43 2177.92 2251.12 2273.02 2388.58 2419.30 2576.78 4392.43 4477.15 4557.58 4560.50 4574.47 4629.79 4708.78 5182.12 5398.55 Zero-point correction= 0.159407 (Hartree/Particle) Thermal correction to Energy= 0.168969 Thermal correction to Enthalpy= 0.169913 Thermal correction to Gibbs Free Energy= 0.124045 Sum of electronic and zero-point Energies= -515.320572 Sum of electronic and thermal Energies= -515.311011 Sum of electronic and thermal Enthalpies= -515.310066 Sum of electronic and thermal Free Energies= -515.355935 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.030 36.818 96.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.948 Rotational 0.889 2.981 30.233 Vibrational 104.252 30.856 25.358 Vibration 1 0.595 1.977 4.779 Vibration 2 0.599 1.966 4.023 Vibration 3 0.620 1.897 2.608 Vibration 4 0.629 1.867 2.332 Vibration 5 0.702 1.645 1.336 Vibration 6 0.705 1.638 1.318 Vibration 7 0.721 1.593 1.205 Vibration 8 0.749 1.516 1.044 Vibration 9 0.785 1.421 0.883 Vibration 10 0.790 1.408 0.863 Vibration 11 0.863 1.233 0.639 Vibration 12 0.879 1.197 0.601 Vibration 13 0.886 1.182 0.585 Vibration 14 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.877790D-57 -57.056610 -131.377699 Total V=0 0.184341D+17 16.265621 37.452977 Vib (Bot) 0.133170D-70 -70.875595 -163.197089 Vib (Bot) 1 0.405456D+01 0.607944 1.399843 Vib (Bot) 2 0.275526D+01 0.440163 1.013513 Vib (Bot) 3 0.130505D+01 0.115628 0.266244 Vib (Bot) 4 0.111836D+01 0.048581 0.111863 Vib (Bot) 5 0.598543D+00 -0.222905 -0.513257 Vib (Bot) 6 0.590756D+00 -0.228592 -0.526352 Vib (Bot) 7 0.543286D+00 -0.264971 -0.610119 Vib (Bot) 8 0.477896D+00 -0.320666 -0.738362 Vib (Bot) 9 0.414452D+00 -0.382526 -0.880799 Vib (Bot) 10 0.406729D+00 -0.390694 -0.899607 Vib (Bot) 11 0.321578D+00 -0.492714 -1.134516 Vib (Bot) 12 0.307144D+00 -0.512659 -1.180440 Vib (Bot) 13 0.301068D+00 -0.521335 -1.200419 Vib (Bot) 14 0.240075D+00 -0.619653 -1.426803 Vib (V=0) 0.279663D+03 2.446636 5.633587 Vib (V=0) 1 0.458528D+01 0.661365 1.522850 Vib (V=0) 2 0.330026D+01 0.518549 1.194002 Vib (V=0) 3 0.189756D+01 0.278195 0.640567 Vib (V=0) 4 0.172504D+01 0.236800 0.545251 Vib (V=0) 5 0.127991D+01 0.107178 0.246787 Vib (V=0) 6 0.127395D+01 0.105151 0.242119 Vib (V=0) 7 0.123835D+01 0.092843 0.213779 Vib (V=0) 8 0.119165D+01 0.076150 0.175342 Vib (V=0) 9 0.114944D+01 0.060486 0.139273 Vib (V=0) 10 0.114454D+01 0.058630 0.135001 Vib (V=0) 11 0.109448D+01 0.039210 0.090284 Vib (V=0) 12 0.108680D+01 0.036151 0.083240 Vib (V=0) 13 0.108365D+01 0.034887 0.080331 Vib (V=0) 14 0.105465D+01 0.023108 0.053209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729781D+08 7.863192 18.105670 Rotational 0.903219D+06 5.955793 13.713721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001731 0.000000000 0.000082924 2 6 0.000214804 -0.000000000 -0.000003731 3 7 -0.000134829 0.000000000 0.000020731 4 6 -0.000168374 0.000000000 -0.000091654 5 6 0.000029594 0.000000000 -0.000057139 6 6 0.000069529 -0.000000000 -0.000028216 7 6 -0.000017092 0.000000000 0.000250566 8 6 -0.000030335 0.000000000 -0.000326297 9 6 0.000087383 0.000000000 0.000035935 10 1 -0.000006069 0.000000000 -0.000018542 11 1 0.000008658 0.000000000 0.000066490 12 8 -0.000089844 0.000000000 -0.000041426 13 1 0.000048487 0.000000000 0.000068973 14 1 -0.000028064 0.000000000 -0.000000600 15 1 0.000003906 0.000000000 -0.000007257 16 1 -0.000102706 0.000000000 0.000015130 17 8 0.000113169 -0.000000000 -0.000001390 18 1 -0.000000226 0.000000000 0.000026119 19 1 0.000001870 -0.000007078 0.000004692 20 1 0.000001870 0.000007078 0.000004692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326297 RMS 0.000075785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345631 RMS 0.000057840 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 --- -0.00036 0.00274 0.00575 0.00589 0.01400 Eigenvalues --- 0.01620 0.01748 0.01868 0.02183 0.02308 Eigenvalues --- 0.02424 0.02651 0.02781 0.02947 0.03890 Eigenvalues --- 0.05868 0.05886 0.11008 0.11304 0.12031 Eigenvalues --- 0.12476 0.12721 0.13098 0.13383 0.14080 Eigenvalues --- 0.16989 0.17384 0.18778 0.19427 0.19860 Eigenvalues --- 0.22090 0.22760 0.23259 0.28838 0.31800 Eigenvalues --- 0.33663 0.34177 0.34794 0.35474 0.35631 Eigenvalues --- 0.35689 0.36532 0.36676 0.39189 0.41490 Eigenvalues --- 0.41939 0.44686 0.46400 0.47080 0.47980 Eigenvalues --- 0.50823 0.51528 0.54578 0.82768 Eigenvalue 1 is -3.63D-04 should be greater than 0.000000 Eigenvector: D4 D6 D2 D3 D5 1 -0.43126 -0.43126 -0.40264 -0.39979 -0.39979 D1 D7 D8 D9 A2 1 -0.37117 -0.06234 -0.03869 -0.03026 -0.02612 Angle between quadratic step and forces= 31.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037005 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.80D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88221 -0.00012 0.00000 -0.00040 -0.00040 2.88181 R2 2.06055 -0.00001 0.00000 -0.00003 -0.00003 2.06052 R3 2.07245 -0.00001 0.00000 -0.00001 -0.00001 2.07244 R4 2.07245 -0.00001 0.00000 -0.00001 -0.00001 2.07244 R5 2.60318 -0.00035 0.00000 -0.00075 -0.00075 2.60243 R6 2.31165 -0.00010 0.00000 -0.00001 -0.00001 2.31164 R7 2.67374 -0.00016 0.00000 -0.00041 -0.00041 2.67334 R8 1.91127 -0.00009 0.00000 -0.00019 -0.00019 1.91108 R9 2.64880 -0.00006 0.00000 -0.00023 -0.00023 2.64857 R10 2.65277 0.00001 0.00000 0.00021 0.00021 2.65297 R11 2.63575 0.00004 0.00000 0.00018 0.00018 2.63593 R12 2.04230 -0.00000 0.00000 -0.00002 -0.00002 2.04228 R13 2.63948 -0.00000 0.00000 -0.00010 -0.00010 2.63938 R14 2.05755 0.00002 0.00000 0.00006 0.00006 2.05761 R15 2.64142 0.00018 0.00000 0.00052 0.00052 2.64194 R16 2.58991 0.00001 0.00000 -0.00018 -0.00018 2.58972 R17 2.62618 -0.00006 0.00000 -0.00032 -0.00032 2.62586 R18 2.05071 0.00003 0.00000 0.00011 0.00011 2.05082 R19 2.05715 0.00001 0.00000 0.00002 0.00002 2.05716 R20 1.83236 0.00000 0.00000 -0.00002 -0.00002 1.83235 A1 1.89133 -0.00003 0.00000 -0.00022 -0.00022 1.89111 A2 1.94199 0.00000 0.00000 0.00007 0.00007 1.94206 A3 1.94199 0.00000 0.00000 0.00007 0.00007 1.94206 A4 1.90260 0.00002 0.00000 0.00007 0.00007 1.90267 A5 1.90260 0.00002 0.00000 0.00007 0.00007 1.90267 A6 1.88275 -0.00000 0.00000 -0.00005 -0.00005 1.88269 A7 1.98142 0.00005 0.00000 0.00030 0.00030 1.98172 A8 2.13614 0.00004 0.00000 -0.00003 -0.00003 2.13610 A9 2.16563 -0.00008 0.00000 -0.00026 -0.00026 2.16537 A10 2.25319 -0.00003 0.00000 -0.00003 -0.00003 2.25316 A11 2.02711 -0.00003 0.00000 -0.00024 -0.00024 2.02687 A12 2.00288 0.00006 0.00000 0.00027 0.00027 2.00316 A13 2.15503 0.00003 0.00000 0.00028 0.00028 2.15532 A14 2.05291 -0.00004 0.00000 -0.00026 -0.00026 2.05265 A15 2.07524 0.00002 0.00000 -0.00002 -0.00002 2.07522 A16 2.09019 0.00003 0.00000 0.00012 0.00012 2.09031 A17 2.08530 -0.00002 0.00000 -0.00006 -0.00006 2.08523 A18 2.10770 -0.00000 0.00000 -0.00006 -0.00006 2.10764 A19 2.11243 0.00002 0.00000 0.00012 0.00012 2.11256 A20 2.07865 -0.00003 0.00000 -0.00030 -0.00030 2.07835 A21 2.09210 0.00001 0.00000 0.00018 0.00018 2.09228 A22 2.08304 -0.00011 0.00000 -0.00045 -0.00045 2.08259 A23 2.14793 0.00007 0.00000 0.00046 0.00046 2.14839 A24 2.05221 0.00004 0.00000 -0.00001 -0.00001 2.05221 A25 2.09047 0.00007 0.00000 0.00040 0.00040 2.09087 A26 2.08179 -0.00010 0.00000 -0.00082 -0.00082 2.08097 A27 2.11092 0.00003 0.00000 0.00042 0.00042 2.11134 A28 2.11500 -0.00003 0.00000 -0.00017 -0.00017 2.11483 A29 2.08948 -0.00000 0.00000 -0.00007 -0.00007 2.08941 A30 2.07871 0.00004 0.00000 0.00024 0.00024 2.07895 A31 1.89738 0.00015 0.00000 0.00082 0.00082 1.89820 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05004 -0.00000 0.00000 -0.00001 -0.00001 -1.05006 D4 2.09155 -0.00000 0.00000 -0.00001 -0.00001 2.09153 D5 1.05004 0.00000 0.00000 0.00001 0.00001 1.05006 D6 -2.09155 0.00000 0.00000 0.00001 0.00001 -2.09153 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.901045D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = -0.0001 ! ! R2 R(1,18) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3775 -DE/DX = -0.0003 ! ! R6 R(2,17) 1.2233 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4149 -DE/DX = -0.0002 ! ! R8 R(3,16) 1.0114 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.4017 -DE/DX = -0.0001 ! ! R10 R(4,9) 1.4038 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3948 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3978 -DE/DX = 0.0002 ! ! R16 R(7,12) 1.3705 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3897 -DE/DX = -0.0001 ! ! R18 R(8,11) 1.0852 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R20 R(12,13) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.3651 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.268 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.268 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.0108 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.0108 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.8734 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5271 -DE/DX = 0.0 ! ! A8 A(1,2,17) 122.3916 -DE/DX = 0.0 ! ! A9 A(3,2,17) 124.0813 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 129.0983 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.1449 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.7568 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 123.4742 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.6231 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9027 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7588 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.4786 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.7625 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0336 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.0979 -DE/DX = 0.0 ! ! A21 A(7,6,14) 119.8685 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3493 -DE/DX = -0.0001 ! ! A23 A(6,7,12) 123.0675 -DE/DX = 0.0001 ! ! A24 A(8,7,12) 117.5832 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.7752 -DE/DX = 0.0001 ! ! A26 A(7,8,11) 119.278 -DE/DX = -0.0001 ! ! A27 A(9,8,11) 120.9468 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.1803 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.7183 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.1013 -DE/DX = 0.0 ! ! A31 A(7,12,13) 108.7117 -DE/DX = 0.0002 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -60.1631 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 119.8369 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 60.1631 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -119.8369 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 0.0 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) 180.0 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(14,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.831859D+00 0.211437D+01 0.705279D+01 x 0.700405D+00 0.178025D+01 0.593828D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.448801D+00 -0.114074D+01 -0.380509D+01 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 0.959507D+02 0.142184D+02 0.158201D+02 aniso 0.924084D+02 0.136935D+02 0.152361D+02 xx 0.106723D+03 0.158147D+02 0.175962D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.405381D+02 0.600713D+01 0.668384D+01 zx 0.160236D+02 0.237445D+01 0.264193D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.140591D+03 0.208335D+02 0.231804D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.25396096 -0.00000000 0.06246153 6 2.57523290 -0.00000000 -1.64598933 7 4.82692681 -0.00000000 -0.33968250 6 7.32671329 -0.00000000 -1.28835379 6 7.90869775 -0.00000000 -3.87242526 6 10.42838487 -0.00000000 -4.64596700 6 12.39298238 -0.00000000 -2.88323725 6 11.81899558 -0.00000000 -0.30494049 6 9.31059792 -0.00000000 0.47271715 1 8.88722122 -0.00000000 2.48582648 1 13.34706976 -0.00000000 1.06269200 8 14.89425801 -0.00000000 -3.55497432 1 15.01184128 -0.00000000 -5.38356128 1 10.85727911 -0.00000000 -6.65831822 1 6.39505943 -0.00000000 -5.24351421 1 4.69443631 -0.00000000 1.56698797 8 2.41553474 -0.00000000 -3.95211467 1 -1.42810561 0.00000000 -1.12771284 1 0.21809473 -1.67530187 1.28194262 1 0.21809473 1.67530187 1.28194262 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.831859D+00 0.211437D+01 0.705279D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.831859D+00 0.211437D+01 0.705279D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.959507D+02 0.142184D+02 0.158201D+02 aniso 0.924084D+02 0.136935D+02 0.152361D+02 xx 0.145291D+03 0.215298D+02 0.239552D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.405381D+02 0.600713D+01 0.668384D+01 zx -0.868969D+01 -0.128768D+01 -0.143274D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.102023D+03 0.151183D+02 0.168214D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C8H9N1O2\BESSELMAN\24-Dec-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H9O2N phenacetin isomer 2\\0,1\C,0.1003357216,0.,0.0953206407 \C,0.0018502047,0.,1.6173349944\N,1.2267381921,0.,2.2476367729\C,1.517 7414727,0.,3.6322723524\C,0.5325538041,0.,4.62932908\C,0.9072684172,0. ,5.9728320745\C,2.2535516857,0.,6.3449083276\C,3.238449738,0.,5.353063 6672\C,2.8687921123,0.,4.0134156525\H,3.6448676274,0.,3.2500366845\H,4 .2840685644,0.,5.6434451759\O,2.6683693265,0.,7.6511428224\H,1.8872046 619,0.,8.2255931978\H,0.1331059348,0.,6.7384529646\H,-0.5104836334,0., 4.3463663466\H,2.038437285,0.,1.6442516165\O,-1.071247408,0.,2.2045784 275\H,-0.9101806382,0.,-0.3143370308\H,0.6334408766,0.8865315708,-0.26 88209435\H,0.6334408766,-0.8865315708,-0.2688209435\\Version=ES64L-G16 RevC.01\State=1-A'\HF=-515.4799795\RMSD=2.635e-09\RMSF=7.579e-05\ZeroP oint=0.1594074\Thermal=0.168969\ETot=-515.3110106\HTot=-515.3100664\GT ot=-515.3559347\Dipole=0.7004047,0.,-0.448801\DipoleDeriv=0.0386544,0. ,0.0263298,0.,0.0893489,0.,-0.0193173,0.,-0.3452259,1.7957018,0.,0.986 3356,0.,0.2349828,0.,0.1767786,0.,1.3466903,-0.8845688,0.,-0.8688888,0 .,-0.3601629,0.,-0.6776361,0.,-1.3419689,-0.0977264,0.,0.227361,0.,0.1 113556,0.,0.4774451,0.,1.0217613,0.0182808,0.,0.1060171,0.,-0.1113446, 0.,-0.1938234,0.,-0.07235,0.0196049,0.,-0.3951696,0.,-0.1721698,0.,0.0 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THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 17 minutes 27.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:41:35 2020.