Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198785/Gau-1503048.inp" -scrdir="/scratch/webmo-1704971/198785/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1503050. 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 17-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- C6H5O2NCl(+1) ortho arenium nitration chlorobenzene --------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 Cl 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 O 12 B12 1 A11 2 D10 0 O 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.5091 B2 1.34258 B3 1.34218 B4 1.33991 B5 1.54111 B6 1.76283 B7 1.10288 B8 1.10406 B9 1.10424 B10 1.10413 B11 1.51615 B12 1.22321 B13 1.21913 B14 1.11571 A1 124.91846 A2 124.30519 A3 122.72531 A4 119.03661 A5 120.55976 A6 120.68746 A7 118.82863 A8 117.82086 A9 116.33594 A10 110.93689 A11 118.42897 A12 110.63836 A13 108.51487 D1 0.50072 D2 0.61034 D3 9.71286 D4 145.76326 D5 -179.08682 D6 -179.29096 D7 -179.23389 D8 170.3376 D9 112.30828 D10 64.79304 D11 -119.56746 D12 -127.83743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5091 estimate D2E/DX2 ! ! R2 R(1,6) 1.5978 estimate D2E/DX2 ! ! R3 R(1,12) 1.5161 estimate D2E/DX2 ! ! R4 R(1,15) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3426 estimate D2E/DX2 ! ! R6 R(2,11) 1.1041 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,10) 1.1042 estimate D2E/DX2 ! ! R9 R(4,5) 1.3399 estimate D2E/DX2 ! ! R10 R(4,9) 1.1041 estimate D2E/DX2 ! ! R11 R(5,6) 1.5411 estimate D2E/DX2 ! ! R12 R(5,8) 1.1029 estimate D2E/DX2 ! ! R13 R(6,7) 1.7628 estimate D2E/DX2 ! ! R14 R(12,13) 1.2232 estimate D2E/DX2 ! ! R15 R(12,14) 1.2191 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.6833 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.9369 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.5149 estimate D2E/DX2 ! ! A4 A(6,1,12) 111.3955 estimate D2E/DX2 ! ! A5 A(6,1,15) 108.1144 estimate D2E/DX2 ! ! A6 A(12,1,15) 109.1105 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9185 estimate D2E/DX2 ! ! A8 A(1,2,11) 116.3359 estimate D2E/DX2 ! ! A9 A(3,2,11) 118.7406 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.3052 estimate D2E/DX2 ! ! A11 A(2,3,10) 117.8209 estimate D2E/DX2 ! ! A12 A(4,3,10) 117.8734 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.7253 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.8286 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.446 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.0366 estimate D2E/DX2 ! ! A17 A(4,5,8) 120.6875 estimate D2E/DX2 ! ! A18 A(6,5,8) 119.6905 estimate D2E/DX2 ! ! A19 A(1,6,5) 117.1477 estimate D2E/DX2 ! ! A20 A(1,6,7) 120.7352 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.5598 estimate D2E/DX2 ! ! A22 A(1,12,13) 118.429 estimate D2E/DX2 ! ! A23 A(1,12,14) 110.6384 estimate D2E/DX2 ! ! A24 A(13,12,14) 130.7523 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.491 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 170.3376 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 112.3083 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -66.8631 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -127.8374 estimate D2E/DX2 ! ! D6 D(15,1,2,11) 52.9912 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 19.0462 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -146.8011 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -103.4762 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 90.6765 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 136.6475 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -29.1998 estimate D2E/DX2 ! ! D13 D(2,1,12,13) 64.793 estimate D2E/DX2 ! ! D14 D(2,1,12,14) -119.5675 estimate D2E/DX2 ! ! D15 D(6,1,12,13) -173.9905 estimate D2E/DX2 ! ! D16 D(6,1,12,14) 1.649 estimate D2E/DX2 ! ! D17 D(15,1,12,13) -54.7051 estimate D2E/DX2 ! ! D18 D(15,1,12,14) 120.9344 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.5007 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -179.2339 estimate D2E/DX2 ! ! D21 D(11,2,3,4) 179.6537 estimate D2E/DX2 ! ! D22 D(11,2,3,10) -0.0809 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.6103 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -179.291 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -179.6552 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.4435 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 9.7129 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -179.0868 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -170.3855 estimate D2E/DX2 ! ! D30 D(9,4,5,8) 0.8148 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -20.1103 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 145.7633 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 168.6001 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -25.5264 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= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509099 3 6 0 1.100872 0.000000 2.277605 4 6 0 2.355752 0.009689 1.801539 5 6 0 2.633103 0.032477 0.490850 6 6 0 1.488328 0.275605 -0.511844 7 17 0 1.777088 1.172836 -2.001532 8 1 0 3.677411 0.024710 0.136288 9 1 0 3.196636 -0.003200 2.516873 10 1 0 0.964483 -0.013058 3.373309 11 1 0 -0.989429 -0.014311 1.998929 12 7 0 -0.537517 -1.310061 -0.541780 13 8 0 -1.706534 -1.595250 -0.321989 14 8 0 0.304554 -1.871917 -1.221132 15 1 0 -0.648977 0.835528 -0.354294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509099 0.000000 3 C 2.529705 1.342580 0.000000 4 C 2.965671 2.373854 1.342184 0.000000 5 C 2.678660 2.823316 2.353993 1.339907 0.000000 6 C 1.597831 2.524934 2.829683 2.484930 1.541108 7 Cl 2.922280 4.105864 4.488188 4.018845 2.871436 8 H 3.680018 3.925375 3.350284 2.126046 1.102885 9 H 4.068555 3.351731 2.109381 1.104062 2.103239 10 H 3.508506 2.098970 1.104237 2.099193 3.330907 11 H 2.230446 1.104132 2.108844 3.351085 3.924184 12 N 1.516150 2.492246 3.514187 3.950176 3.594657 13 O 2.358126 2.968159 4.145388 4.856684 4.705598 14 O 2.255657 3.324303 4.047142 4.109063 3.461175 15 H 1.115707 2.142781 3.269093 3.789198 3.482988 6 7 8 9 10 6 C 0.000000 7 Cl 1.762833 0.000000 8 H 2.296759 3.082157 0.000000 9 H 3.488434 4.879976 2.428808 0.000000 10 H 3.930923 5.563775 4.223709 2.390835 0.000000 11 H 3.539394 5.006658 5.024972 4.218000 2.388868 12 N 2.572796 3.695004 4.472919 5.000714 4.389322 13 O 3.707194 4.755922 5.641024 5.885137 4.826271 14 O 2.552697 3.471009 4.100725 5.082216 4.999975 15 H 2.215042 2.951773 4.428964 4.871940 4.149503 11 12 13 14 15 11 H 0.000000 12 N 2.887628 0.000000 13 O 2.898322 1.223210 0.000000 14 O 3.936227 1.219133 2.220243 0.000000 15 H 2.525033 2.156647 2.651067 2.998481 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593992 -0.083445 -0.604849 2 6 0 -0.917404 1.381390 -0.769291 3 6 0 -0.193581 2.390256 -0.258614 4 6 0 0.926595 2.228102 0.462751 5 6 0 1.443874 1.022723 0.736311 6 6 0 0.868560 -0.217193 0.024530 7 17 0 1.914473 -1.569314 -0.406066 8 1 0 2.358454 0.927738 1.345307 9 1 0 1.444885 3.122908 0.849599 10 1 0 -0.545664 3.420888 -0.440756 11 1 0 -1.828825 1.620169 -1.344968 12 7 0 -1.632432 -0.774077 0.257346 13 8 0 -2.779949 -0.847827 -0.159797 14 8 0 -1.116299 -1.248009 1.254983 15 1 0 -0.582201 -0.559129 -1.614001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3293137 1.1455268 0.7218546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.7361001169 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 3.03D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.720207215 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0034 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.79084 -19.35891 -19.35363 -14.74995 -10.53236 Alpha occ. eigenvalues -- -10.46934 -10.41775 -10.41611 -10.41508 -10.38273 Alpha occ. eigenvalues -- -9.70175 -7.46676 -7.45812 -7.45502 -1.42484 Alpha occ. eigenvalues -- -1.26272 -1.10808 -1.06732 -1.01924 -0.95727 Alpha occ. eigenvalues -- -0.88992 -0.82670 -0.80599 -0.74946 -0.74563 Alpha occ. eigenvalues -- -0.72451 -0.70826 -0.68302 -0.67305 -0.65031 Alpha occ. eigenvalues -- -0.63920 -0.59511 -0.57570 -0.57005 -0.55648 Alpha occ. eigenvalues -- -0.52629 -0.50811 -0.49886 -0.49554 -0.45726 Alpha virt. eigenvalues -- -0.35515 -0.26351 -0.24750 -0.20069 -0.14706 Alpha virt. eigenvalues -- -0.13354 -0.12617 -0.11497 -0.10311 -0.09400 Alpha virt. eigenvalues -- -0.08919 -0.08856 -0.06903 -0.05816 -0.05629 Alpha virt. eigenvalues -- -0.05321 -0.04480 -0.04054 -0.02475 -0.02298 Alpha virt. eigenvalues -- -0.01898 -0.01388 -0.00511 0.00141 0.00454 Alpha virt. eigenvalues -- 0.00784 0.01716 0.01873 0.02667 0.03284 Alpha virt. eigenvalues -- 0.04476 0.04814 0.05357 0.06134 0.06605 Alpha virt. eigenvalues -- 0.06991 0.07462 0.07612 0.08177 0.08566 Alpha virt. eigenvalues -- 0.09490 0.09996 0.10512 0.11585 0.12745 Alpha virt. eigenvalues -- 0.13378 0.13797 0.14608 0.16096 0.17128 Alpha virt. eigenvalues -- 0.19052 0.19590 0.19970 0.21480 0.22072 Alpha virt. eigenvalues -- 0.23259 0.23802 0.23921 0.26096 0.26870 Alpha virt. eigenvalues -- 0.27573 0.28329 0.28944 0.29710 0.31316 Alpha virt. eigenvalues -- 0.32216 0.32457 0.33738 0.34657 0.35168 Alpha virt. eigenvalues -- 0.36086 0.36222 0.37608 0.37870 0.40612 Alpha virt. eigenvalues -- 0.41352 0.43758 0.44863 0.45518 0.46499 Alpha virt. eigenvalues -- 0.47441 0.47833 0.49498 0.49875 0.50428 Alpha virt. eigenvalues -- 0.51569 0.54607 0.56150 0.57276 0.58198 Alpha virt. eigenvalues -- 0.60489 0.60820 0.61920 0.62259 0.63976 Alpha virt. eigenvalues -- 0.64252 0.66607 0.67342 0.67702 0.72205 Alpha virt. eigenvalues -- 0.73810 0.76501 0.78795 0.79671 0.83419 Alpha virt. eigenvalues -- 0.84058 0.86336 0.88182 0.91203 0.92897 Alpha virt. eigenvalues -- 0.94892 0.96776 0.97372 0.97899 0.99908 Alpha virt. eigenvalues -- 1.00538 1.02887 1.04577 1.05201 1.05341 Alpha virt. eigenvalues -- 1.08044 1.09082 1.10775 1.11683 1.13178 Alpha virt. eigenvalues -- 1.13647 1.14566 1.19320 1.20370 1.26950 Alpha virt. eigenvalues -- 1.27632 1.28430 1.31073 1.33671 1.34074 Alpha virt. eigenvalues -- 1.36875 1.38283 1.39858 1.41205 1.45100 Alpha virt. eigenvalues -- 1.46232 1.46469 1.51194 1.53358 1.55722 Alpha virt. eigenvalues -- 1.57156 1.59243 1.62578 1.69497 1.73805 Alpha virt. eigenvalues -- 1.75770 1.83638 1.84250 1.88934 1.92699 Alpha virt. eigenvalues -- 1.99246 2.02025 2.06195 2.08862 2.09553 Alpha virt. eigenvalues -- 2.10936 2.16595 2.17747 2.18782 2.22884 Alpha virt. eigenvalues -- 2.23411 2.28648 2.29728 2.30728 2.34604 Alpha virt. eigenvalues -- 2.40818 2.42013 2.42527 2.48153 2.49745 Alpha virt. eigenvalues -- 2.52795 2.53544 2.56068 2.57078 2.58010 Alpha virt. eigenvalues -- 2.59602 2.64665 2.66366 2.68834 2.70987 Alpha virt. eigenvalues -- 2.76213 2.83839 2.87633 2.88523 2.93208 Alpha virt. eigenvalues -- 2.93569 2.96811 2.97941 3.02722 3.05012 Alpha virt. eigenvalues -- 3.06054 3.11829 3.14511 3.18764 3.24382 Alpha virt. eigenvalues -- 3.25419 3.26317 3.27773 3.31210 3.32793 Alpha virt. eigenvalues -- 3.34236 3.36045 3.39374 3.41264 3.42302 Alpha virt. eigenvalues -- 3.43548 3.47142 3.49410 3.52289 3.53612 Alpha virt. eigenvalues -- 3.54452 3.57316 3.57645 3.62985 3.63330 Alpha virt. eigenvalues -- 3.66210 3.69084 3.71540 3.77682 3.81684 Alpha virt. eigenvalues -- 3.92132 4.09270 4.17792 4.22281 4.37265 Alpha virt. eigenvalues -- 4.44246 4.51370 4.64596 4.69096 4.73482 Alpha virt. eigenvalues -- 4.81732 4.86434 4.87264 4.92596 4.94122 Alpha virt. eigenvalues -- 5.11099 5.21530 5.74863 6.13266 6.54597 Alpha virt. eigenvalues -- 6.59178 6.61628 6.67289 6.75537 6.78745 Alpha virt. eigenvalues -- 6.82463 6.99199 7.07735 7.09853 9.61849 Alpha virt. eigenvalues -- 23.36157 23.44764 23.69984 23.80007 23.92991 Alpha virt. eigenvalues -- 23.99944 25.68962 25.97121 26.99514 35.33135 Alpha virt. eigenvalues -- 49.76423 49.81695 215.61146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.316827 -2.645937 1.159738 -1.373412 -0.387838 -1.903373 2 C -2.645937 7.784231 -0.866338 0.737507 -0.271805 0.718981 3 C 1.159738 -0.866338 6.635877 -0.408830 0.066077 -0.848307 4 C -1.373412 0.737507 -0.408830 6.353100 0.201953 -0.012029 5 C -0.387838 -0.271805 0.066077 0.201953 6.846820 0.064272 6 C -1.903373 0.718981 -0.848307 -0.012029 0.064272 7.146684 7 Cl 0.383814 0.016220 0.087812 -0.068206 -0.191638 -0.194838 8 H 0.013603 -0.009460 0.024024 -0.044585 0.388845 -0.027275 9 H 0.001083 0.014020 -0.057291 0.421751 -0.050812 0.018064 10 H 0.008630 -0.026650 0.404397 -0.061601 0.019877 0.003890 11 H -0.002956 0.384909 -0.037776 0.023928 -0.009930 -0.001655 12 N -0.355724 0.204156 0.061807 -0.008149 -0.067950 0.025733 13 O -0.022909 -0.014113 -0.012001 0.009475 0.014703 0.048474 14 O -0.128798 -0.034767 -0.010708 -0.017991 0.048916 0.202707 15 H 0.405414 -0.021501 0.035631 0.002983 -0.018386 -0.079978 7 8 9 10 11 12 1 C 0.383814 0.013603 0.001083 0.008630 -0.002956 -0.355724 2 C 0.016220 -0.009460 0.014020 -0.026650 0.384909 0.204156 3 C 0.087812 0.024024 -0.057291 0.404397 -0.037776 0.061807 4 C -0.068206 -0.044585 0.421751 -0.061601 0.023928 -0.008149 5 C -0.191638 0.388845 -0.050812 0.019877 -0.009930 -0.067950 6 C -0.194838 -0.027275 0.018064 0.003890 -0.001655 0.025733 7 Cl 16.565889 0.003365 -0.000507 0.000044 0.000370 0.077269 8 H 0.003365 0.477900 -0.005548 -0.000221 0.000039 -0.000625 9 H -0.000507 -0.005548 0.493414 -0.006099 -0.000203 0.000145 10 H 0.000044 -0.000221 -0.006099 0.511269 -0.007070 -0.000019 11 H 0.000370 0.000039 -0.000203 -0.007070 0.475236 -0.008673 12 N 0.077269 -0.000625 0.000145 -0.000019 -0.008673 6.181741 13 O -0.013126 0.000050 -0.000011 -0.000005 0.002768 0.445236 14 O -0.048429 -0.000115 -0.000056 0.000018 -0.000613 0.299444 15 H 0.009539 -0.000044 0.000030 -0.000137 -0.003130 0.004628 13 14 15 1 C -0.022909 -0.128798 0.405414 2 C -0.014113 -0.034767 -0.021501 3 C -0.012001 -0.010708 0.035631 4 C 0.009475 -0.017991 0.002983 5 C 0.014703 0.048916 -0.018386 6 C 0.048474 0.202707 -0.079978 7 Cl -0.013126 -0.048429 0.009539 8 H 0.000050 -0.000115 -0.000044 9 H -0.000011 -0.000056 0.000030 10 H -0.000005 0.000018 -0.000137 11 H 0.002768 -0.000613 -0.003130 12 N 0.445236 0.299444 0.004628 13 O 7.671345 -0.035723 -0.016858 14 O -0.035723 7.828206 0.002418 15 H -0.016858 0.002418 0.459400 Mulliken charges: 1 1 C -0.468162 2 C 0.030546 3 C -0.234111 4 C 0.244106 5 C -0.653105 6 C 0.838651 7 Cl 0.372420 8 H 0.180044 9 H 0.172021 10 H 0.153677 11 H 0.184755 12 N 0.140982 13 O -0.077306 14 O -0.104510 15 H 0.219992 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.248170 2 C 0.215301 3 C -0.080434 4 C 0.416126 5 C -0.473060 6 C 0.838651 7 Cl 0.372420 12 N 0.140982 13 O -0.077306 14 O -0.104510 Electronic spatial extent (au): = 1539.8113 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3772 Y= 4.6768 Z= -1.7824 Tot= 6.0377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9044 YY= -41.3552 ZZ= -57.9272 XY= -2.6828 XZ= 5.4446 YZ= 3.9069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1755 YY= 9.3738 ZZ= -7.1983 XY= -2.6828 XZ= 5.4446 YZ= 3.9069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.1680 YYY= 28.5221 ZZZ= -3.5930 XYY= 13.4891 XXY= 1.1647 XXZ= 2.1461 XZZ= 0.3625 YZZ= -1.3700 YYZ= -1.0119 XYZ= 9.9063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -866.8577 YYYY= -640.2314 ZZZZ= -199.1132 XXXY= -29.5136 XXXZ= 7.8294 YYYX= -3.4086 YYYZ= 16.1992 ZZZX= 6.7168 ZZZY= 6.2481 XXYY= -238.9714 XXZZ= -166.0069 YYZZ= -165.6656 XXYZ= 12.9397 YYXZ= 16.2530 ZZXY= -3.1516 N-N= 5.817361001169D+02 E-N=-3.261271654229D+03 KE= 8.936511130184D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036645005 0.046565222 0.010988686 2 6 -0.026950286 -0.005857225 0.003628215 3 6 -0.069218085 0.003845153 0.052957784 4 6 0.060549128 -0.008977709 0.006513212 5 6 -0.023940837 0.018428737 -0.099440753 6 6 0.033406094 0.001577006 0.035401280 7 17 -0.008219632 -0.031889907 0.036395416 8 1 -0.014887636 0.004166340 -0.001317827 9 1 -0.007198550 -0.000666553 -0.008887602 10 1 -0.000822758 0.001215809 -0.012670209 11 1 0.009426641 -0.004754634 -0.008873180 12 7 -0.014398649 0.003162227 -0.010990809 13 8 0.030767373 0.003262824 -0.003188629 14 8 -0.010372161 -0.016918449 -0.001189305 15 1 0.005214356 -0.013158841 0.000673721 ------------------------------------------------------------------- Cartesian Forces: Max 0.099440753 RMS 0.027493016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084153489 RMS 0.018252818 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00268 0.00294 0.00695 0.01509 Eigenvalues --- 0.01548 0.01646 0.02718 0.02851 0.02869 Eigenvalues --- 0.05384 0.05798 0.06602 0.15088 0.15819 Eigenvalues --- 0.15999 0.16000 0.16000 0.19590 0.21972 Eigenvalues --- 0.22407 0.23826 0.24115 0.25000 0.25000 Eigenvalues --- 0.27944 0.29278 0.30740 0.30757 0.32003 Eigenvalues --- 0.33218 0.33229 0.33237 0.33365 0.53355 Eigenvalues --- 0.54085 0.56866 0.93975 0.95769 RFO step: Lambda=-6.39835776D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.05875632 RMS(Int)= 0.00161739 Iteration 2 RMS(Cart)= 0.00184763 RMS(Int)= 0.00049409 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00049409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85178 -0.00327 0.00000 -0.01206 -0.01145 2.84033 R2 3.01946 -0.03119 0.00000 -0.08834 -0.08785 2.93161 R3 2.86511 0.01243 0.00000 0.02513 0.02513 2.89024 R4 2.10838 -0.01310 0.00000 -0.02562 -0.02562 2.08277 R5 2.53711 -0.00062 0.00000 0.00142 0.00156 2.53867 R6 2.08651 -0.01232 0.00000 -0.02335 -0.02335 2.06316 R7 2.53636 0.07707 0.00000 0.09749 0.09702 2.63338 R8 2.08671 -0.01249 0.00000 -0.02366 -0.02366 2.06304 R9 2.53206 0.03830 0.00000 0.04943 0.04879 2.58084 R10 2.08638 -0.01123 0.00000 -0.02128 -0.02128 2.06510 R11 2.91227 -0.08415 0.00000 -0.18472 -0.18495 2.72732 R12 2.08415 -0.01370 0.00000 -0.02587 -0.02587 2.05828 R13 3.33127 -0.04833 0.00000 -0.10172 -0.10172 3.22955 R14 2.31153 -0.03074 0.00000 -0.02299 -0.02299 2.28854 R15 2.30383 0.00129 0.00000 0.00095 0.00095 2.30478 A1 1.89688 0.02170 0.00000 0.05180 0.05246 1.94934 A2 1.93621 -0.00687 0.00000 -0.02081 -0.02111 1.91510 A3 1.89394 -0.00253 0.00000 0.01286 0.01206 1.90601 A4 1.94422 -0.01221 0.00000 -0.02759 -0.02739 1.91682 A5 1.88695 -0.00065 0.00000 0.00516 0.00355 1.89050 A6 1.90434 0.00089 0.00000 -0.01969 -0.01959 1.88475 A7 2.18024 -0.01296 0.00000 -0.04088 -0.04004 2.14020 A8 2.03045 0.00254 0.00000 0.00720 0.00677 2.03722 A9 2.07241 0.01043 0.00000 0.03356 0.03311 2.10552 A10 2.16953 -0.02208 0.00000 -0.04389 -0.04413 2.12541 A11 2.05636 0.00857 0.00000 0.01364 0.01374 2.07011 A12 2.05728 0.01351 0.00000 0.03023 0.03034 2.08762 A13 2.14196 -0.00248 0.00000 0.01303 0.01201 2.15397 A14 2.07395 0.00343 0.00000 0.00082 0.00132 2.07528 A15 2.06727 -0.00095 0.00000 -0.01384 -0.01334 2.05394 A16 2.07758 -0.00530 0.00000 -0.01218 -0.01314 2.06444 A17 2.10639 0.00991 0.00000 0.03064 0.03105 2.13745 A18 2.08899 -0.00414 0.00000 -0.01606 -0.01569 2.07331 A19 2.04461 0.02331 0.00000 0.04223 0.04239 2.08700 A20 2.10723 -0.01339 0.00000 -0.01985 -0.02061 2.08662 A21 2.10416 -0.00819 0.00000 -0.01036 -0.01120 2.09296 A22 2.06698 -0.01118 0.00000 -0.02521 -0.02616 2.04081 A23 1.93100 0.02840 0.00000 0.06944 0.06848 1.99949 A24 2.28206 -0.01663 0.00000 -0.03823 -0.03919 2.24287 D1 -0.18310 0.00757 0.00000 0.02623 0.02606 -0.15704 D2 2.97295 0.00717 0.00000 0.03537 0.03541 3.00836 D3 1.96015 0.00243 0.00000 0.01305 0.01266 1.97280 D4 -1.16698 0.00203 0.00000 0.02219 0.02201 -1.14497 D5 -2.23118 -0.00224 0.00000 -0.01563 -0.01647 -2.24765 D6 0.92487 -0.00263 0.00000 -0.00649 -0.00711 0.91776 D7 0.33242 0.00001 0.00000 -0.01633 -0.01732 0.31510 D8 -2.56216 -0.00667 0.00000 -0.06879 -0.06943 -2.63159 D9 -1.80600 0.00182 0.00000 -0.00747 -0.00776 -1.81376 D10 1.58260 -0.00486 0.00000 -0.05994 -0.05987 1.52274 D11 2.38495 0.00849 0.00000 0.03009 0.02986 2.41481 D12 -0.50963 0.00181 0.00000 -0.02238 -0.02224 -0.53188 D13 1.13085 -0.01037 0.00000 -0.05088 -0.05126 1.07960 D14 -2.08685 -0.00409 0.00000 0.01987 0.01950 -2.06734 D15 -3.03671 0.00417 0.00000 -0.01815 -0.01775 -3.05446 D16 0.02878 0.01045 0.00000 0.05260 0.05301 0.08179 D17 -0.95478 -0.00360 0.00000 -0.04145 -0.04149 -0.99627 D18 2.11070 0.00268 0.00000 0.02930 0.02927 2.13997 D19 0.00874 -0.00156 0.00000 -0.01141 -0.01155 -0.00281 D20 -3.12822 -0.00178 0.00000 -0.00504 -0.00486 -3.13308 D21 3.13555 -0.00122 0.00000 -0.02096 -0.02149 3.11406 D22 -0.00141 -0.00144 0.00000 -0.01460 -0.01480 -0.01621 D23 0.01065 -0.00087 0.00000 0.00699 0.00738 0.01803 D24 -3.12922 -0.00081 0.00000 0.00211 0.00248 -3.12674 D25 -3.13557 -0.00067 0.00000 0.00058 0.00059 -3.13499 D26 0.00774 -0.00060 0.00000 -0.00429 -0.00432 0.00343 D27 0.16952 -0.00297 0.00000 -0.02034 -0.02008 0.14944 D28 -3.12565 0.00015 0.00000 -0.00385 -0.00373 -3.12939 D29 -2.97379 -0.00303 0.00000 -0.01547 -0.01522 -2.98901 D30 0.01422 0.00009 0.00000 0.00102 0.00112 0.01535 D31 -0.35099 0.00485 0.00000 0.03006 0.02963 -0.32136 D32 2.54405 0.01073 0.00000 0.08100 0.08056 2.62461 D33 2.94263 0.00050 0.00000 0.00956 0.00970 2.95232 D34 -0.44552 0.00638 0.00000 0.06049 0.06063 -0.38489 Item Value Threshold Converged? Maximum Force 0.084153 0.000450 NO RMS Force 0.018253 0.000300 NO Maximum Displacement 0.186993 0.001800 NO RMS Displacement 0.059036 0.001200 NO Predicted change in Energy=-3.400072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047063 0.039503 0.030599 2 6 0 -0.032360 0.004999 1.531143 3 6 0 1.059223 -0.008304 2.314092 4 6 0 2.346025 0.005882 1.779440 5 6 0 2.602993 0.054555 0.438992 6 6 0 1.498194 0.282237 -0.461291 7 17 0 1.761472 1.081737 -1.948631 8 1 0 3.615422 0.053788 0.037336 9 1 0 3.200939 -0.020122 2.459632 10 1 0 0.925374 -0.041681 3.397057 11 1 0 -1.031718 -0.032349 1.969167 12 7 0 -0.482672 -1.274855 -0.544780 13 8 0 -1.640959 -1.545726 -0.317566 14 8 0 0.334905 -1.913670 -1.185869 15 1 0 -0.588130 0.857052 -0.347399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503040 0.000000 3 C 2.498219 1.343406 0.000000 4 C 2.888737 2.391310 1.393525 0.000000 5 C 2.588395 2.853127 2.429645 1.365724 0.000000 6 C 1.551341 2.527696 2.824865 2.411652 1.443236 7 Cl 2.818297 4.060298 4.455575 3.923988 2.732033 8 H 3.568394 3.942100 3.423686 2.156059 1.089193 9 H 3.981293 3.364067 2.146688 1.092802 2.108578 10 H 3.480095 2.097873 1.091715 2.153415 3.402031 11 H 2.219680 1.091777 2.119336 3.383283 3.944630 12 N 1.529450 2.479972 3.486365 3.878636 3.500924 13 O 2.341706 2.900011 4.071889 4.764553 4.598305 14 O 2.318950 3.346390 4.050283 4.064769 3.414427 15 H 1.102152 2.136303 3.247483 3.722526 3.383146 6 7 8 9 10 6 C 0.000000 7 Cl 1.709004 0.000000 8 H 2.187114 2.904802 0.000000 9 H 3.394489 4.766439 2.458613 0.000000 10 H 3.914064 5.526075 4.305020 2.461184 0.000000 11 H 3.522293 4.938850 5.033418 4.260997 2.422636 12 N 2.520980 3.544080 4.347244 4.916283 4.363645 13 O 3.635435 4.597876 5.505809 5.786560 4.758849 14 O 2.588487 3.404315 4.016082 5.008928 4.985601 15 H 2.167056 2.852202 4.296871 4.796446 4.137555 11 12 13 14 15 11 H 0.000000 12 N 2.857482 0.000000 13 O 2.809027 1.211043 0.000000 14 O 3.919347 1.219636 2.189377 0.000000 15 H 2.520770 2.143620 2.623486 3.038408 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541783 -0.061858 -0.620546 2 6 0 -0.995229 1.364623 -0.757185 3 6 0 -0.315981 2.394599 -0.225667 4 6 0 0.861069 2.203424 0.495387 5 6 0 1.425682 0.977169 0.702061 6 6 0 0.880054 -0.155223 -0.007098 7 17 0 1.889786 -1.471987 -0.416083 8 1 0 2.340652 0.844308 1.277839 9 1 0 1.368110 3.073740 0.919268 10 1 0 -0.709485 3.404276 -0.358141 11 1 0 -1.929146 1.533365 -1.296910 12 7 0 -1.533331 -0.837846 0.247723 13 8 0 -2.668822 -0.928134 -0.163536 14 8 0 -1.059338 -1.293209 1.275092 15 1 0 -0.520777 -0.532647 -1.616867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3582632 1.1966225 0.7516424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 589.4528515765 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.90D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999839 -0.007355 -0.003876 -0.015927 Ang= -2.06 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.755626280 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029116496 0.030700253 0.005420352 2 6 -0.012943365 -0.005414750 -0.001966553 3 6 -0.023402518 0.003101157 0.022022492 4 6 0.022988980 -0.008884307 0.006159060 5 6 -0.022680504 0.010049389 -0.050062092 6 6 0.016583323 0.002026274 0.023380077 7 17 -0.004764040 -0.016979429 0.012506978 8 1 -0.004206542 0.003838932 0.002692354 9 1 -0.003784636 -0.000356314 -0.002536331 10 1 0.002009028 0.001167774 -0.005544609 11 1 0.003837441 -0.003501563 -0.004171725 12 7 -0.007519763 -0.011999327 -0.009040336 13 8 0.010524020 0.004279628 -0.000525457 14 8 -0.005765090 -0.000584994 0.002314176 15 1 0.000007171 -0.007442724 -0.000648386 ------------------------------------------------------------------- Cartesian Forces: Max 0.050062092 RMS 0.013960450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042434725 RMS 0.008151721 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.54D-02 DEPred=-3.40D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0563D+00 Trust test= 1.04D+00 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00275 0.00611 0.01487 Eigenvalues --- 0.01566 0.01635 0.02707 0.02851 0.02870 Eigenvalues --- 0.05097 0.06176 0.06391 0.15538 0.15931 Eigenvalues --- 0.15940 0.16000 0.16101 0.19523 0.21201 Eigenvalues --- 0.22045 0.22901 0.24427 0.24861 0.25458 Eigenvalues --- 0.26936 0.29501 0.30661 0.31013 0.32040 Eigenvalues --- 0.33199 0.33232 0.33252 0.33451 0.53239 Eigenvalues --- 0.54016 0.57781 0.93755 0.96030 RFO step: Lambda=-1.13705092D-02 EMin= 2.29997146D-03 Quartic linear search produced a step of 0.71227. Iteration 1 RMS(Cart)= 0.09610483 RMS(Int)= 0.02446415 Iteration 2 RMS(Cart)= 0.02631577 RMS(Int)= 0.00434408 Iteration 3 RMS(Cart)= 0.00085478 RMS(Int)= 0.00424317 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00424317 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00424317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84033 -0.00232 -0.00816 -0.00755 -0.01452 2.82581 R2 2.93161 -0.01924 -0.06258 -0.05025 -0.11114 2.82047 R3 2.89024 0.01082 0.01790 0.03257 0.05047 2.94071 R4 2.08277 -0.00530 -0.01825 -0.00209 -0.02033 2.06243 R5 2.53867 0.00193 0.00111 0.00638 0.00700 2.54567 R6 2.06316 -0.00507 -0.01663 -0.00236 -0.01899 2.04416 R7 2.63338 0.02495 0.06911 -0.00599 0.06143 2.69481 R8 2.06304 -0.00578 -0.01685 -0.00558 -0.02243 2.04061 R9 2.58084 0.01729 0.03475 0.01185 0.04534 2.62618 R10 2.06510 -0.00453 -0.01516 -0.00172 -0.01688 2.04821 R11 2.72732 -0.04243 -0.13174 -0.06064 -0.19198 2.53534 R12 2.05828 -0.00491 -0.01843 0.00093 -0.01750 2.04078 R13 3.22955 -0.01956 -0.07245 -0.00748 -0.07993 3.14961 R14 2.28854 -0.01112 -0.01638 -0.00085 -0.01723 2.27131 R15 2.30478 -0.00478 0.00068 -0.00909 -0.00841 2.29637 A1 1.94934 0.01013 0.03736 0.01694 0.05561 2.00495 A2 1.91510 -0.00566 -0.01504 -0.03229 -0.04825 1.86686 A3 1.90601 0.00044 0.00859 0.02438 0.02864 1.93464 A4 1.91682 -0.00313 -0.01951 0.01229 -0.00607 1.91075 A5 1.89050 -0.00015 0.00253 0.02370 0.02175 1.91225 A6 1.88475 -0.00191 -0.01395 -0.04639 -0.05963 1.82512 A7 2.14020 -0.00545 -0.02852 -0.00611 -0.03309 2.10712 A8 2.03722 0.00043 0.00482 -0.00382 0.00021 2.03743 A9 2.10552 0.00501 0.02358 0.00974 0.03241 2.13793 A10 2.12541 -0.01027 -0.03143 -0.01083 -0.04359 2.08182 A11 2.07011 0.00650 0.00979 0.02868 0.03911 2.10921 A12 2.08762 0.00377 0.02161 -0.01787 0.00437 2.09199 A13 2.15397 -0.00268 0.00855 -0.00837 -0.00184 2.15213 A14 2.07528 0.00094 0.00094 -0.00849 -0.00669 2.06859 A15 2.05394 0.00174 -0.00950 0.01679 0.00809 2.06202 A16 2.06444 0.00015 -0.00936 0.01856 0.00915 2.07359 A17 2.13745 -0.00020 0.02212 -0.03928 -0.01734 2.12011 A18 2.07331 0.00029 -0.01117 0.02279 0.01128 2.08459 A19 2.08700 0.00938 0.03019 0.01026 0.03602 2.12302 A20 2.08662 -0.00841 -0.01468 -0.00905 -0.03357 2.05304 A21 2.09296 -0.00005 -0.00798 0.03165 0.01368 2.10665 A22 2.04081 -0.00663 -0.01864 -0.01530 -0.05133 1.98949 A23 1.99949 0.00789 0.04878 -0.01949 0.01193 2.01142 A24 2.24287 -0.00126 -0.02791 0.03276 -0.01375 2.22912 D1 -0.15704 0.00383 0.01856 0.03605 0.05433 -0.10272 D2 3.00836 0.00399 0.02522 0.04488 0.07010 3.07846 D3 1.97280 0.00274 0.00901 0.04063 0.04881 2.02161 D4 -1.14497 0.00290 0.01568 0.04946 0.06457 -1.08040 D5 -2.24765 -0.00265 -0.01173 -0.02017 -0.03421 -2.28186 D6 0.91776 -0.00249 -0.00507 -0.01135 -0.01844 0.89931 D7 0.31510 -0.00178 -0.01234 -0.06502 -0.08029 0.23481 D8 -2.63159 -0.00710 -0.04945 -0.25926 -0.30808 -2.93967 D9 -1.81376 0.00076 -0.00553 -0.04396 -0.05173 -1.86549 D10 1.52274 -0.00456 -0.04264 -0.23820 -0.27952 1.24322 D11 2.41481 0.00491 0.02127 -0.00885 0.01083 2.42565 D12 -0.53188 -0.00041 -0.01584 -0.20309 -0.21695 -0.74883 D13 1.07960 -0.00384 -0.03651 0.19218 0.15322 1.23282 D14 -2.06734 -0.00314 0.01389 -0.17389 -0.15841 -2.22575 D15 -3.05446 0.00301 -0.01264 0.20010 0.18671 -2.86775 D16 0.08179 0.00372 0.03776 -0.16597 -0.12492 -0.04314 D17 -0.99627 -0.00003 -0.02955 0.20851 0.17611 -0.82017 D18 2.13997 0.00067 0.02085 -0.15756 -0.13553 2.00445 D19 -0.00281 -0.00109 -0.00822 -0.01189 -0.02123 -0.02403 D20 -3.13308 -0.00086 -0.00346 -0.00971 -0.01296 3.13714 D21 3.11406 -0.00133 -0.01530 -0.02124 -0.03842 3.07564 D22 -0.01621 -0.00109 -0.01054 -0.01907 -0.03015 -0.04636 D23 0.01803 0.00040 0.00526 0.01682 0.02281 0.04084 D24 -3.12674 -0.00016 0.00177 -0.00999 -0.00684 -3.13358 D25 -3.13499 0.00018 0.00042 0.01493 0.01485 -3.12014 D26 0.00343 -0.00038 -0.00307 -0.01189 -0.01480 -0.01138 D27 0.14944 -0.00229 -0.01430 -0.04856 -0.06124 0.08820 D28 -3.12939 -0.00021 -0.00266 -0.02892 -0.03075 3.12304 D29 -2.98901 -0.00173 -0.01084 -0.02201 -0.03167 -3.02068 D30 0.01535 0.00035 0.00080 -0.00237 -0.00118 0.01416 D31 -0.32136 0.00339 0.02111 0.07332 0.09304 -0.22832 D32 2.62461 0.00778 0.05738 0.26366 0.32254 2.94715 D33 2.95232 0.00142 0.00691 0.05940 0.06548 3.01780 D34 -0.38489 0.00582 0.04318 0.24975 0.29498 -0.08991 Item Value Threshold Converged? Maximum Force 0.042435 0.000450 NO RMS Force 0.008152 0.000300 NO Maximum Displacement 0.716648 0.001800 NO RMS Displacement 0.116272 0.001200 NO Predicted change in Energy=-1.940520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110013 0.071898 0.085246 2 6 0 -0.037552 -0.022948 1.570277 3 6 0 1.045992 -0.029533 2.370654 4 6 0 2.345413 0.025383 1.785795 5 6 0 2.562437 0.133698 0.417409 6 6 0 1.506027 0.293331 -0.394083 7 17 0 1.717549 0.702503 -1.995876 8 1 0 3.559942 0.189946 0.007437 9 1 0 3.208799 0.011794 2.440891 10 1 0 0.941532 -0.093837 3.443508 11 1 0 -1.044016 -0.122857 1.953915 12 7 0 -0.438889 -1.256430 -0.511312 13 8 0 -1.632479 -1.372116 -0.430175 14 8 0 0.314099 -1.833828 -1.270454 15 1 0 -0.543097 0.846043 -0.321308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495356 0.000000 3 C 2.471727 1.347113 0.000000 4 C 2.809100 2.393179 1.426033 0.000000 5 C 2.475587 2.848435 2.478188 1.389717 0.000000 6 C 1.492529 2.518210 2.821284 2.351220 1.341642 7 Cl 2.704238 4.040310 4.478107 3.892781 2.619412 8 H 3.452824 3.928072 3.457297 2.159796 1.079934 9 H 3.892962 3.361245 2.164342 1.083869 2.127704 10 H 3.463642 2.114858 1.079844 2.175571 3.440404 11 H 2.204912 1.081725 2.133194 3.396832 3.928508 12 N 1.556159 2.452664 3.466392 3.830415 3.435540 13 O 2.321015 2.892378 4.101387 4.763103 4.536870 14 O 2.347630 3.387137 4.129021 4.113826 3.431481 15 H 1.091393 2.142152 3.246304 3.668358 3.270700 6 7 8 9 10 6 C 0.000000 7 Cl 1.666704 0.000000 8 H 2.095345 2.769547 0.000000 9 H 3.319002 4.731364 2.465104 0.000000 10 H 3.898161 5.551870 4.329340 2.481310 0.000000 11 H 3.491279 4.889613 5.008298 4.282723 2.482364 12 N 2.489619 3.269798 4.283894 4.861021 4.347158 13 O 3.553201 4.240065 5.439924 5.796223 4.823375 14 O 2.591047 2.988124 4.032885 5.055660 5.063860 15 H 2.123604 2.816967 4.168148 4.733121 4.154676 11 12 13 14 15 11 H 0.000000 12 N 2.780020 0.000000 13 O 2.755144 1.201925 0.000000 14 O 3.894670 1.215186 2.169888 0.000000 15 H 2.523158 2.113612 2.473628 2.969406 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045485 0.518633 -0.608810 2 6 0 1.216560 1.320706 -0.612159 3 6 0 2.356060 0.813170 -0.103571 4 6 0 2.343347 -0.492859 0.468877 5 6 0 1.215929 -1.305087 0.491831 6 6 0 0.106914 -0.889696 -0.138675 7 17 0 -1.173957 -1.928290 -0.380740 8 1 0 1.244062 -2.296804 0.918403 9 1 0 3.265308 -0.886157 0.881279 10 1 0 3.269476 1.389110 -0.108690 11 1 0 1.152680 2.326869 -1.004186 12 7 0 -1.055784 1.265693 0.309245 13 8 0 -1.467757 2.295491 -0.153808 14 8 0 -1.561073 0.588597 1.182687 15 1 0 -0.513077 0.526149 -1.594934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3655568 1.3346942 0.7766822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 600.6048776389 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.36D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.768382 -0.022555 -0.010806 0.639503 Ang= -79.58 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.761950497 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012120865 0.011458522 0.021733474 2 6 -0.001830032 -0.000430124 -0.006482056 3 6 0.005797079 0.001285632 0.000192630 4 6 -0.002486705 -0.001349764 0.008083686 5 6 0.022019109 0.002691457 0.014926828 6 6 -0.021693318 -0.004114207 -0.011886477 7 17 0.000775612 0.003832875 -0.012873292 8 1 0.002837758 0.001100743 0.002290023 9 1 0.000593638 -0.002070322 0.000864048 10 1 0.000734007 -0.000236642 0.001582898 11 1 -0.001372474 -0.001119711 0.000405847 12 7 -0.009341040 0.014766166 -0.050365124 13 8 -0.005234572 -0.010650897 0.016756867 14 8 0.000678118 -0.012851833 0.015789175 15 1 -0.003598045 -0.002311895 -0.001018528 ------------------------------------------------------------------- Cartesian Forces: Max 0.050365124 RMS 0.011693880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033454806 RMS 0.006870492 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.32D-03 DEPred=-1.94D-02 R= 3.26D-01 Trust test= 3.26D-01 RLast= 8.34D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00274 0.00455 0.01341 0.01488 Eigenvalues --- 0.01587 0.01685 0.02744 0.02855 0.02875 Eigenvalues --- 0.04730 0.05986 0.06732 0.14360 0.15973 Eigenvalues --- 0.15990 0.16000 0.16345 0.19560 0.20722 Eigenvalues --- 0.22061 0.23243 0.24606 0.24993 0.26304 Eigenvalues --- 0.27479 0.29338 0.30659 0.31997 0.33126 Eigenvalues --- 0.33227 0.33237 0.33358 0.36921 0.51408 Eigenvalues --- 0.54053 0.58263 0.93800 0.96096 RFO step: Lambda=-2.07855590D-02 EMin= 2.30087828D-03 Quartic linear search produced a step of -0.35191. Iteration 1 RMS(Cart)= 0.06851383 RMS(Int)= 0.03130245 Iteration 2 RMS(Cart)= 0.03027328 RMS(Int)= 0.01189065 Iteration 3 RMS(Cart)= 0.00188193 RMS(Int)= 0.01170874 Iteration 4 RMS(Cart)= 0.00004497 RMS(Int)= 0.01170868 Iteration 5 RMS(Cart)= 0.00000209 RMS(Int)= 0.01170868 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01170868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82581 -0.00067 0.00511 -0.01582 -0.01088 2.81493 R2 2.82047 0.00494 0.03911 -0.08982 -0.05128 2.76919 R3 2.94071 0.01919 -0.01776 0.08543 0.06767 3.00839 R4 2.06243 0.00089 0.00715 -0.01535 -0.00819 2.05424 R5 2.54567 0.00657 -0.00247 0.01366 0.01162 2.55730 R6 2.04416 0.00152 0.00668 -0.01326 -0.00658 2.03759 R7 2.69481 -0.00367 -0.02162 0.04324 0.02222 2.71704 R8 2.04061 0.00152 0.00789 -0.01686 -0.00896 2.03165 R9 2.62618 0.00536 -0.01596 0.04552 0.02974 2.65592 R10 2.04821 0.00102 0.00594 -0.01228 -0.00634 2.04187 R11 2.53534 0.03345 0.06756 -0.10089 -0.03378 2.50155 R12 2.04078 0.00181 0.00616 -0.01073 -0.00458 2.03620 R13 3.14961 0.01341 0.02813 -0.04002 -0.01189 3.13772 R14 2.27131 0.00735 0.00606 -0.00909 -0.00303 2.26828 R15 2.29637 -0.00334 0.00296 -0.01149 -0.00853 2.28784 A1 2.00495 -0.00105 -0.01957 0.05062 0.03030 2.03526 A2 1.86686 -0.00480 0.01698 -0.05953 -0.04303 1.82383 A3 1.93464 0.00137 -0.01008 0.02486 0.01407 1.94871 A4 1.91075 0.00806 0.00214 0.02613 0.02880 1.93956 A5 1.91225 0.00024 -0.00765 0.02550 0.01862 1.93087 A6 1.82512 -0.00405 0.02099 -0.08235 -0.06178 1.76333 A7 2.10712 0.00547 0.01164 -0.01712 -0.00593 2.10118 A8 2.03743 -0.00285 -0.00007 -0.00679 -0.00667 2.03076 A9 2.13793 -0.00263 -0.01141 0.02316 0.01195 2.14988 A10 2.08182 0.00288 0.01534 -0.03282 -0.01714 2.06468 A11 2.10921 -0.00055 -0.01376 0.03806 0.02413 2.13334 A12 2.09199 -0.00233 -0.00154 -0.00535 -0.00706 2.08493 A13 2.15213 -0.00120 0.00065 -0.00598 -0.00533 2.14680 A14 2.06859 0.00010 0.00235 -0.00743 -0.00506 2.06353 A15 2.06202 0.00110 -0.00285 0.01283 0.01003 2.07205 A16 2.07359 -0.00082 -0.00322 0.01187 0.00738 2.08097 A17 2.12011 -0.00264 0.00610 -0.03202 -0.02556 2.09456 A18 2.08459 0.00360 -0.00397 0.02436 0.02088 2.10547 A19 2.12302 -0.00489 -0.01268 0.01532 0.00340 2.12642 A20 2.05304 0.00108 0.01182 -0.03603 -0.02070 2.03234 A21 2.10665 0.00387 -0.00482 0.01895 0.01768 2.12433 A22 1.98949 0.00066 0.01806 0.01757 -0.02061 1.96887 A23 2.01142 0.01237 -0.00420 0.09534 0.03510 2.04652 A24 2.22912 -0.00335 0.00484 0.05421 0.00005 2.22917 D1 -0.10272 -0.00116 -0.01912 0.04608 0.02709 -0.07562 D2 3.07846 -0.00090 -0.02467 0.06646 0.04199 3.12045 D3 2.02161 0.00493 -0.01718 0.06844 0.05112 2.07273 D4 -1.08040 0.00520 -0.02272 0.08883 0.06602 -1.01438 D5 -2.28186 -0.00180 0.01204 -0.04894 -0.03702 -2.31888 D6 0.89931 -0.00153 0.00649 -0.02855 -0.02212 0.87719 D7 0.23481 -0.00217 0.02826 -0.09937 -0.07071 0.16410 D8 -2.93967 -0.00002 0.10842 -0.15998 -0.05238 -2.99205 D9 -1.86549 -0.00123 0.01821 -0.07616 -0.05765 -1.92314 D10 1.24322 0.00092 0.09837 -0.13678 -0.03932 1.20390 D11 2.42565 -0.00094 -0.00381 -0.00611 -0.00970 2.41595 D12 -0.74883 0.00121 0.07635 -0.06673 0.00863 -0.74020 D13 1.23282 -0.01463 -0.05392 -0.26723 -0.31445 0.91837 D14 -2.22575 0.01241 0.05575 0.22282 0.27433 -1.95142 D15 -2.86775 -0.01402 -0.06570 -0.22725 -0.28784 3.12760 D16 -0.04314 0.01302 0.04396 0.26280 0.30094 0.25781 D17 -0.82017 -0.01207 -0.06197 -0.22903 -0.28642 -1.10659 D18 2.00445 0.01498 0.04769 0.26102 0.30236 2.30681 D19 -0.02403 0.00091 0.00747 -0.00850 -0.00078 -0.02481 D20 3.13714 0.00064 0.00456 -0.00154 0.00302 3.14017 D21 3.07564 0.00064 0.01352 -0.03085 -0.01719 3.05845 D22 -0.04636 0.00037 0.01061 -0.02390 -0.01339 -0.05976 D23 0.04084 -0.00001 -0.00803 0.02036 0.01220 0.05304 D24 -3.13358 0.00021 0.00241 -0.00075 0.00119 -3.13239 D25 -3.12014 0.00027 -0.00522 0.01397 0.00887 -3.11127 D26 -0.01138 0.00049 0.00521 -0.00713 -0.00214 -0.01352 D27 0.08820 -0.00211 0.02155 -0.07749 -0.05637 0.03183 D28 3.12304 -0.00041 0.01082 -0.03011 -0.02024 3.10280 D29 -3.02068 -0.00232 0.01115 -0.05610 -0.04504 -3.06572 D30 0.01416 -0.00062 0.00042 -0.00873 -0.00891 0.00525 D31 -0.22832 0.00307 -0.03274 0.11886 0.08627 -0.14205 D32 2.94715 0.00092 -0.11350 0.18234 0.06771 3.01486 D33 3.01780 0.00179 -0.02304 0.07597 0.05281 3.07061 D34 -0.08991 -0.00037 -0.10381 0.13945 0.03425 -0.05566 Item Value Threshold Converged? Maximum Force 0.033455 0.000450 NO RMS Force 0.006870 0.000300 NO Maximum Displacement 0.408507 0.001800 NO RMS Displacement 0.090253 0.001200 NO Predicted change in Energy=-2.125770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154045 0.134128 0.049396 2 6 0 -0.043009 -0.025449 1.517255 3 6 0 1.022724 -0.072601 2.349909 4 6 0 2.339215 0.003747 1.776957 5 6 0 2.566297 0.186874 0.402111 6 6 0 1.531302 0.332140 -0.410315 7 17 0 1.726881 0.727842 -2.010981 8 1 0 3.573481 0.273094 0.029048 9 1 0 3.189553 -0.042720 2.441994 10 1 0 0.914770 -0.185651 3.413587 11 1 0 -1.060021 -0.150663 1.852848 12 7 0 -0.478289 -1.182862 -0.583105 13 8 0 -1.602845 -1.382643 -0.214003 14 8 0 0.282445 -1.969998 -1.100243 15 1 0 -0.500779 0.897809 -0.362538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489599 0.000000 3 C 2.467732 1.353264 0.000000 4 C 2.788626 2.396516 1.437793 0.000000 5 C 2.438473 2.845541 2.498772 1.405455 0.000000 6 C 1.465394 2.514330 2.835719 2.354724 1.323765 7 Cl 2.659222 4.018508 4.489310 3.904836 2.611566 8 H 3.422319 3.922103 3.465871 2.156652 1.077512 9 H 3.869123 3.362276 2.168991 1.080513 2.145293 10 H 3.463920 2.130511 1.075102 2.177951 3.454750 11 H 2.192602 1.078246 2.142660 3.403587 3.920300 12 N 1.591969 2.437332 3.476822 3.862158 3.480852 13 O 2.335944 2.696724 3.896597 4.628805 4.497191 14 O 2.401146 3.276963 4.006455 4.050216 3.482117 15 H 1.087057 2.143731 3.258854 3.666381 3.239918 6 7 8 9 10 6 C 0.000000 7 Cl 1.660410 0.000000 8 H 2.089742 2.788986 0.000000 9 H 3.320540 4.749964 2.463625 0.000000 10 H 3.907741 5.560569 4.328313 2.477712 0.000000 11 H 3.474185 4.844354 4.997516 4.291576 2.517326 12 N 2.522607 3.248445 4.348722 4.889194 4.348401 13 O 3.577974 4.332477 5.440119 5.640638 4.574996 14 O 2.708410 3.192832 4.139767 4.971229 4.894731 15 H 2.109885 2.776458 4.140435 4.729540 4.175738 11 12 13 14 15 11 H 0.000000 12 N 2.708822 0.000000 13 O 2.466639 1.200323 0.000000 14 O 3.719267 1.210674 2.164423 0.000000 15 H 2.513957 2.092450 2.537139 3.062999 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375514 0.202222 -0.650052 2 6 0 1.585342 -0.666813 -0.651187 3 6 0 1.537147 -1.908020 -0.114154 4 6 0 0.303295 -2.346216 0.479851 5 6 0 -0.868142 -1.569697 0.472342 6 6 0 -0.860427 -0.393929 -0.135821 7 17 0 -2.249117 0.493710 -0.337311 8 1 0 -1.776435 -1.960395 0.900585 9 1 0 0.268551 -3.334165 0.916037 10 1 0 2.391634 -2.560325 -0.100204 11 1 0 2.487589 -0.230669 -1.049110 12 7 0 0.799374 1.474301 0.208158 13 8 0 1.818098 1.977906 -0.178313 14 8 0 0.260098 1.623585 1.281763 15 1 0 0.206095 0.655172 -1.623615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3857636 1.3049535 0.7813609 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 600.3639279778 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.03D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.809801 0.007305 -0.013383 0.586507 Ang= 71.85 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.764102972 A.U. after 16 cycles NFock= 16 Conv=0.75D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008728202 0.005872384 0.004909236 2 6 0.004697647 -0.000143131 -0.002308112 3 6 0.013116487 0.002295771 -0.012310012 4 6 -0.012982531 0.001756320 0.001194472 5 6 0.035203557 -0.002966365 0.038597032 6 6 -0.029732511 0.000273928 -0.020346899 7 17 0.003627732 0.003987177 -0.020840568 8 1 0.003737917 0.000660697 -0.000007084 9 1 0.002863796 -0.002227721 0.001095936 10 1 -0.001331758 -0.000680815 0.004395744 11 1 -0.002583570 -0.000049765 0.002124274 12 7 0.011561915 -0.032048552 0.024117563 13 8 -0.014035114 0.006713061 -0.011356020 14 8 -0.002570510 0.011262130 -0.010393502 15 1 -0.002844856 0.005294883 0.001127940 ------------------------------------------------------------------- Cartesian Forces: Max 0.038597032 RMS 0.013010454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049809581 RMS 0.008009148 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.15D-03 DEPred=-2.13D-02 R= 1.01D-01 Trust test= 1.01D-01 RLast= 7.69D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00250 0.00440 0.01374 0.01525 Eigenvalues --- 0.01614 0.02676 0.02845 0.02853 0.04205 Eigenvalues --- 0.05831 0.07137 0.08025 0.12557 0.15661 Eigenvalues --- 0.15987 0.16011 0.16070 0.16903 0.19873 Eigenvalues --- 0.22032 0.22151 0.23487 0.24696 0.25000 Eigenvalues --- 0.26778 0.28563 0.29692 0.30687 0.32050 Eigenvalues --- 0.33182 0.33231 0.33244 0.33416 0.51536 Eigenvalues --- 0.53983 0.57448 0.93410 0.95873 RFO step: Lambda=-1.89718610D-02 EMin= 2.29956777D-03 Quartic linear search produced a step of -0.45773. Iteration 1 RMS(Cart)= 0.08039795 RMS(Int)= 0.01209714 Iteration 2 RMS(Cart)= 0.01468900 RMS(Int)= 0.00353304 Iteration 3 RMS(Cart)= 0.00006838 RMS(Int)= 0.00353246 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00353246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81493 -0.00111 0.00498 -0.00167 0.00370 2.81864 R2 2.76919 0.01349 0.02347 0.08939 0.11331 2.88251 R3 3.00839 0.01270 -0.03098 0.06932 0.03834 3.04673 R4 2.05424 0.00501 0.00375 0.01559 0.01934 2.07358 R5 2.55730 0.00237 -0.00532 0.01167 0.00623 2.56353 R6 2.03759 0.00310 0.00301 0.01480 0.01781 2.05539 R7 2.71704 -0.01102 -0.01017 -0.03014 -0.04084 2.67620 R8 2.03165 0.00455 0.00410 0.01872 0.02282 2.05447 R9 2.65592 -0.00514 -0.01361 -0.00629 -0.02032 2.63561 R10 2.04187 0.00302 0.00290 0.01217 0.01507 2.05694 R11 2.50155 0.04981 0.01546 0.28190 0.29750 2.79905 R12 2.03620 0.00355 0.00210 0.01482 0.01692 2.05312 R13 3.13772 0.02147 0.00544 0.10635 0.11179 3.24951 R14 2.26828 0.00854 0.00139 0.01966 0.02104 2.28933 R15 2.28784 -0.00450 0.00390 -0.00166 0.00224 2.29008 A1 2.03526 -0.00316 -0.01387 -0.01975 -0.03319 2.00206 A2 1.82383 0.00287 0.01970 0.00060 0.02080 1.84463 A3 1.94871 0.00011 -0.00644 -0.01041 -0.01679 1.93192 A4 1.93956 0.00005 -0.01318 0.04656 0.03263 1.97219 A5 1.93087 0.00081 -0.00852 0.00582 -0.00346 1.92741 A6 1.76333 -0.00014 0.02828 -0.02124 0.00734 1.77067 A7 2.10118 0.00455 0.00272 0.03782 0.04120 2.14239 A8 2.03076 -0.00108 0.00305 -0.01128 -0.00857 2.02218 A9 2.14988 -0.00347 -0.00547 -0.02679 -0.03253 2.11735 A10 2.06468 0.00840 0.00785 0.04065 0.04823 2.11290 A11 2.13334 -0.00511 -0.01104 -0.03078 -0.04171 2.09164 A12 2.08493 -0.00330 0.00323 -0.00979 -0.00642 2.07851 A13 2.14680 0.00160 0.00244 0.00419 0.00593 2.15273 A14 2.06353 -0.00010 0.00232 0.00415 0.00666 2.07019 A15 2.07205 -0.00147 -0.00459 -0.00749 -0.01189 2.06016 A16 2.08097 -0.00291 -0.00338 -0.01448 -0.01778 2.06319 A17 2.09456 0.00020 0.01170 0.00152 0.01326 2.10781 A18 2.10547 0.00273 -0.00956 0.01506 0.00550 2.11097 A19 2.12642 -0.00847 -0.00156 -0.04254 -0.04327 2.08315 A20 2.03234 0.00586 0.00948 0.02983 0.03873 2.07107 A21 2.12433 0.00262 -0.00809 0.01319 0.00454 2.12887 A22 1.96887 0.00580 0.00943 0.00437 0.03108 1.99995 A23 2.04652 -0.00264 -0.01607 0.03409 0.03530 2.08182 A24 2.22917 0.00293 -0.00002 -0.04564 -0.02837 2.20079 D1 -0.07562 -0.00074 -0.01240 -0.00952 -0.02108 -0.09670 D2 3.12045 -0.00076 -0.01922 -0.00367 -0.02203 3.09842 D3 2.07273 -0.00048 -0.02340 0.03829 0.01516 2.08789 D4 -1.01438 -0.00050 -0.03022 0.04414 0.01421 -1.00017 D5 -2.31888 0.00085 0.01694 0.00997 0.02702 -2.29186 D6 0.87719 0.00083 0.01013 0.01582 0.02607 0.90326 D7 0.16410 -0.00099 0.03236 -0.04065 -0.00839 0.15571 D8 -2.99205 -0.00011 0.02398 -0.00323 0.02075 -2.97129 D9 -1.92314 -0.00256 0.02639 -0.06410 -0.03726 -1.96041 D10 1.20390 -0.00168 0.01800 -0.02668 -0.00812 1.19578 D11 2.41595 -0.00288 0.00444 -0.06760 -0.06274 2.35321 D12 -0.74020 -0.00199 -0.00395 -0.03018 -0.03360 -0.77379 D13 0.91837 0.01272 0.14393 -0.00666 0.13599 1.05436 D14 -1.95142 -0.00869 -0.12557 0.02607 -0.10039 -2.05182 D15 3.12760 0.01079 0.13175 -0.00226 0.12974 -3.02584 D16 0.25781 -0.01062 -0.13775 0.03047 -0.10664 0.15117 D17 -1.10659 0.01167 0.13110 0.01260 0.14415 -0.96243 D18 2.30681 -0.00974 -0.13840 0.04533 -0.09223 2.21458 D19 -0.02481 -0.00012 0.00035 0.02495 0.02599 0.00118 D20 3.14017 0.00031 -0.00138 0.02121 0.02036 -3.12265 D21 3.05845 -0.00000 0.00787 0.01939 0.02794 3.08639 D22 -0.05976 0.00043 0.00613 0.01565 0.02231 -0.03745 D23 0.05304 0.00029 -0.00558 -0.00763 -0.01290 0.04014 D24 -3.13239 0.00112 -0.00054 0.01504 0.01476 -3.11764 D25 -3.11127 -0.00016 -0.00406 -0.00431 -0.00780 -3.11907 D26 -0.01352 0.00067 0.00098 0.01836 0.01985 0.00633 D27 0.03183 -0.00042 0.02580 -0.03324 -0.00746 0.02436 D28 3.10280 0.00002 0.00927 0.00123 0.01072 3.11353 D29 -3.06572 -0.00130 0.02062 -0.05629 -0.03541 -3.10113 D30 0.00525 -0.00085 0.00408 -0.02182 -0.01722 -0.01197 D31 -0.14205 0.00094 -0.03949 0.05734 0.01768 -0.12437 D32 3.01486 -0.00001 -0.03099 0.01786 -0.01273 3.00213 D33 3.07061 0.00059 -0.02417 0.02323 -0.00086 3.06975 D34 -0.05566 -0.00035 -0.01568 -0.01626 -0.03127 -0.08694 Item Value Threshold Converged? Maximum Force 0.049810 0.000450 NO RMS Force 0.008009 0.000300 NO Maximum Displacement 0.295170 0.001800 NO RMS Displacement 0.089687 0.001200 NO Predicted change in Energy=-1.638880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112768 0.092087 0.035972 2 6 0 -0.008538 -0.036168 1.517047 3 6 0 1.067840 -0.057652 2.342399 4 6 0 2.383983 0.043879 1.829535 5 6 0 2.667652 0.217182 0.475025 6 6 0 1.532142 0.330434 -0.469285 7 17 0 1.760400 0.745654 -2.122284 8 1 0 3.693170 0.316031 0.130143 9 1 0 3.219566 -0.000448 2.525698 10 1 0 0.925500 -0.170793 3.414262 11 1 0 -1.018009 -0.164753 1.901046 12 7 0 -0.557136 -1.241771 -0.573483 13 8 0 -1.725772 -1.392694 -0.292157 14 8 0 0.126248 -2.006294 -1.219311 15 1 0 -0.564044 0.868353 -0.342684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491559 0.000000 3 C 2.500838 1.356561 0.000000 4 C 2.894410 2.414169 1.416182 0.000000 5 C 2.595352 2.883052 2.474271 1.394704 0.000000 6 C 1.525357 2.540395 2.876066 2.468263 1.481193 7 Cl 2.792832 4.121301 4.588936 4.061800 2.801501 8 H 3.588635 3.968651 3.453415 2.162399 1.086463 9 H 3.982398 3.382204 2.160277 1.088488 2.134767 10 H 3.484607 2.118956 1.087177 2.164398 3.438712 11 H 2.196162 1.087668 2.134720 3.409133 3.970329 12 N 1.612260 2.474824 3.541900 4.009685 3.691500 13 O 2.385891 2.839415 4.065402 4.843079 4.741566 14 O 2.445224 3.374495 4.167682 4.312312 3.778009 15 H 1.097289 2.141342 3.275699 3.753553 3.396548 6 7 8 9 10 6 C 0.000000 7 Cl 1.719569 0.000000 8 H 2.242669 2.998934 0.000000 9 H 3.453521 4.928445 2.462345 0.000000 10 H 3.962472 5.673648 4.322319 2.466030 0.000000 11 H 3.516667 4.973488 5.055933 4.286517 2.463145 12 N 2.616823 3.423392 4.581150 5.040762 4.387176 13 O 3.689789 4.480546 5.697633 5.859610 4.718033 14 O 2.828316 3.325512 4.465104 5.255199 5.047560 15 H 2.167805 2.930029 4.318854 4.826814 4.172914 11 12 13 14 15 11 H 0.000000 12 N 2.737821 0.000000 13 O 2.611304 1.211459 0.000000 14 O 3.799635 1.211859 2.160115 0.000000 15 H 2.511518 2.122720 2.542538 3.083597 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380690 -0.287318 -0.630191 2 6 0 0.033894 -1.737997 -0.627138 3 6 0 -1.127806 -2.213740 -0.112961 4 6 0 -2.086994 -1.340600 0.455507 5 6 0 -1.937732 0.045718 0.487778 6 6 0 -0.727652 0.634294 -0.131267 7 17 0 -0.539090 2.332235 -0.327112 8 1 0 -2.712588 0.678447 0.911636 9 1 0 -2.995333 -1.767364 0.876932 10 1 0 -1.324582 -3.282940 -0.119525 11 1 0 0.795453 -2.408703 -1.018549 12 7 0 1.738861 -0.161910 0.229477 13 8 0 2.677016 -0.785405 -0.216340 14 8 0 1.735601 0.489931 1.251091 15 1 0 0.722220 0.027571 -1.624297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2860588 1.2319847 0.7199320 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.3118361921 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.44D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.844764 -0.000034 -0.004355 0.535122 Ang= -64.71 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.761302304 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020444917 0.008184804 0.000170938 2 6 -0.000720800 -0.003521791 0.000834762 3 6 -0.008016016 0.000791801 0.002618453 4 6 0.003061506 0.000596934 -0.009008573 5 6 -0.048268387 0.007116144 -0.037993513 6 6 0.034717505 -0.007368430 0.028809431 7 17 -0.002180316 -0.007891230 0.023187523 8 1 -0.004744410 0.000938419 -0.002147222 9 1 -0.001447449 -0.000832255 -0.001829282 10 1 0.000310671 0.000648579 -0.003163327 11 1 0.002461349 -0.000242283 -0.001202558 12 7 -0.012022402 -0.027211210 -0.008944025 13 8 0.009128396 0.013334145 0.002729954 14 8 0.005212756 0.016486765 0.006016142 15 1 0.002062678 -0.001030393 -0.000078703 ------------------------------------------------------------------- Cartesian Forces: Max 0.048268387 RMS 0.013988724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069333309 RMS 0.010117654 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 2.80D-03 DEPred=-1.64D-02 R=-1.71D-01 Trust test=-1.71D-01 RLast= 4.89D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00251 0.00453 0.01419 0.01539 Eigenvalues --- 0.01587 0.02694 0.02850 0.02853 0.04432 Eigenvalues --- 0.05577 0.05796 0.06972 0.15407 0.15972 Eigenvalues --- 0.15999 0.16017 0.16318 0.19811 0.21940 Eigenvalues --- 0.22100 0.23377 0.24468 0.24779 0.26322 Eigenvalues --- 0.28194 0.29450 0.30663 0.32002 0.33151 Eigenvalues --- 0.33230 0.33241 0.33396 0.38263 0.51826 Eigenvalues --- 0.54197 0.57664 0.93689 0.95823 RFO step: Lambda=-3.94136011D-03 EMin= 2.29505141D-03 Quartic linear search produced a step of -0.57452. Iteration 1 RMS(Cart)= 0.07114286 RMS(Int)= 0.00269434 Iteration 2 RMS(Cart)= 0.00270122 RMS(Int)= 0.00123654 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00123653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81864 -0.00565 -0.00213 -0.00736 -0.00971 2.80892 R2 2.88251 -0.02123 -0.06510 -0.00685 -0.07222 2.81029 R3 3.04673 -0.00305 -0.02203 0.00944 -0.01259 3.03414 R4 2.07358 -0.00197 -0.01111 0.00543 -0.00567 2.06790 R5 2.56353 -0.00946 -0.00358 -0.00648 -0.01000 2.55353 R6 2.05539 -0.00268 -0.01023 0.00146 -0.00877 2.04663 R7 2.67620 0.00234 0.02346 -0.01021 0.01356 2.68976 R8 2.05447 -0.00323 -0.01311 0.00313 -0.00998 2.04449 R9 2.63561 -0.00546 0.01167 -0.01182 0.00008 2.63569 R10 2.05694 -0.00225 -0.00866 0.00191 -0.00675 2.05019 R11 2.79905 -0.06933 -0.17092 -0.01876 -0.18975 2.60930 R12 2.05312 -0.00371 -0.00972 0.00059 -0.00913 2.04399 R13 3.24951 -0.02448 -0.06423 -0.00049 -0.06472 3.18479 R14 2.28933 -0.00983 -0.01209 0.00064 -0.01145 2.27788 R15 2.29008 -0.01067 -0.00129 -0.00592 -0.00721 2.28287 A1 2.00206 0.00440 0.01907 0.00650 0.02466 2.02673 A2 1.84463 0.00122 -0.01195 0.00808 -0.00408 1.84055 A3 1.93192 -0.00065 0.00965 0.00979 0.02002 1.95194 A4 1.97219 -0.00595 -0.01875 -0.02635 -0.04429 1.92790 A5 1.92741 -0.00047 0.00199 0.00256 0.00398 1.93138 A6 1.77067 0.00101 -0.00422 -0.00142 -0.00589 1.76478 A7 2.14239 -0.00892 -0.02367 -0.00529 -0.02972 2.11266 A8 2.02218 0.00424 0.00493 0.00580 0.01107 2.03326 A9 2.11735 0.00469 0.01869 0.00030 0.01928 2.13663 A10 2.11290 -0.00844 -0.02771 0.00148 -0.02646 2.08644 A11 2.09164 0.00412 0.02396 -0.00347 0.02062 2.11225 A12 2.07851 0.00432 0.00369 0.00204 0.00585 2.08436 A13 2.15273 0.00050 -0.00341 0.00333 -0.00011 2.15261 A14 2.07019 0.00013 -0.00383 0.00112 -0.00270 2.06749 A15 2.06016 -0.00063 0.00683 -0.00454 0.00230 2.06245 A16 2.06319 0.00351 0.01021 0.00176 0.01158 2.07477 A17 2.10781 0.00205 -0.00762 0.00670 -0.00071 2.10710 A18 2.11097 -0.00553 -0.00316 -0.00757 -0.01051 2.10045 A19 2.08315 0.00927 0.02486 0.00392 0.02765 2.11080 A20 2.07107 -0.00317 -0.02225 0.00533 -0.01684 2.05423 A21 2.12887 -0.00609 -0.00261 -0.00881 -0.01128 2.11759 A22 1.99995 -0.00847 -0.01785 -0.00317 -0.01534 1.98461 A23 2.08182 -0.01263 -0.02028 -0.03122 -0.04581 2.03601 A24 2.20079 0.02116 0.01630 0.03902 0.06102 2.26182 D1 -0.09670 0.00272 0.01211 0.06098 0.07200 -0.02470 D2 3.09842 0.00229 0.01266 0.04393 0.05594 -3.12883 D3 2.08789 -0.00108 -0.00871 0.03753 0.02807 2.11596 D4 -1.00017 -0.00151 -0.00816 0.02049 0.01201 -0.98816 D5 -2.29186 0.00041 -0.01553 0.04410 0.02779 -2.26407 D6 0.90326 -0.00002 -0.01498 0.02705 0.01172 0.91499 D7 0.15571 -0.00145 0.00482 -0.09277 -0.08891 0.06680 D8 -2.97129 -0.00179 -0.01192 -0.12642 -0.13896 -3.11025 D9 -1.96041 -0.00176 0.02141 -0.08772 -0.06691 -2.02732 D10 1.19578 -0.00211 0.00466 -0.12138 -0.11696 1.07882 D11 2.35321 0.00076 0.03605 -0.07219 -0.03702 2.31619 D12 -0.77379 0.00042 0.01930 -0.10584 -0.08707 -0.86087 D13 1.05436 0.00042 -0.07813 0.08920 0.01132 1.06568 D14 -2.05182 -0.00188 0.05768 -0.04477 0.01331 -2.03851 D15 -3.02584 0.00297 -0.07454 0.08600 0.01110 -3.01474 D16 0.15117 0.00068 0.06127 -0.04797 0.01309 0.16426 D17 -0.96243 0.00028 -0.08282 0.07612 -0.00681 -0.96924 D18 2.21458 -0.00201 0.05299 -0.05784 -0.00482 2.20976 D19 0.00118 -0.00074 -0.01493 -0.01537 -0.03088 -0.02970 D20 -3.12265 -0.00056 -0.01170 -0.01932 -0.03105 3.12948 D21 3.08639 -0.00034 -0.01605 0.00273 -0.01422 3.07218 D22 -0.03745 -0.00016 -0.01282 -0.00121 -0.01439 -0.05183 D23 0.04014 -0.00020 0.00741 0.00025 0.00808 0.04823 D24 -3.11764 0.00034 -0.00848 -0.00635 -0.01442 -3.13205 D25 -3.11907 -0.00038 0.00448 0.00412 0.00841 -3.11067 D26 0.00633 0.00016 -0.01141 -0.00248 -0.01409 -0.00776 D27 0.02436 -0.00037 0.00429 -0.03506 -0.03031 -0.00595 D28 3.11353 0.00019 -0.00616 -0.01608 -0.02232 3.09121 D29 -3.10113 -0.00091 0.02034 -0.02854 -0.00783 -3.10896 D30 -0.01197 -0.00035 0.00989 -0.00957 0.00016 -0.01181 D31 -0.12437 0.00124 -0.01016 0.08277 0.07223 -0.05214 D32 3.00213 0.00163 0.00731 0.11771 0.12408 3.12621 D33 3.06975 0.00044 0.00050 0.06331 0.06397 3.13372 D34 -0.08694 0.00083 0.01797 0.09825 0.11582 0.02888 Item Value Threshold Converged? Maximum Force 0.069333 0.000450 NO RMS Force 0.010118 0.000300 NO Maximum Displacement 0.376521 0.001800 NO RMS Displacement 0.071727 0.001200 NO Predicted change in Energy=-7.381828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136071 0.113817 0.071891 2 6 0 -0.020506 -0.059560 1.539837 3 6 0 1.054477 -0.074082 2.358450 4 6 0 2.360323 0.042424 1.804243 5 6 0 2.601495 0.229426 0.443293 6 6 0 1.526828 0.299870 -0.420816 7 17 0 1.745999 0.546407 -2.073537 8 1 0 3.609599 0.359013 0.073345 9 1 0 3.211306 0.019657 2.476811 10 1 0 0.939328 -0.189158 3.428028 11 1 0 -1.029660 -0.207773 1.903966 12 7 0 -0.522158 -1.194508 -0.586107 13 8 0 -1.694061 -1.325467 -0.336133 14 8 0 0.216449 -1.915515 -1.213786 15 1 0 -0.519722 0.898497 -0.317563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486419 0.000000 3 C 2.471260 1.351269 0.000000 4 C 2.820183 2.397635 1.423359 0.000000 5 C 2.495921 2.856713 2.480565 1.394746 0.000000 6 C 1.487139 2.523409 2.843813 2.389953 1.380781 7 Cl 2.716959 4.067457 4.528323 3.958354 2.677085 8 H 3.482172 3.937444 3.455130 2.157991 1.081632 9 H 3.905071 3.365829 2.162107 1.084915 2.133323 10 H 3.464198 2.122108 1.081897 2.170146 3.441897 11 H 2.195188 1.083028 2.137301 3.400665 3.938273 12 N 1.605596 2.461585 3.523002 3.943661 3.583917 13 O 2.363768 2.814706 4.047370 4.784387 4.634328 14 O 2.403667 3.329138 4.105367 4.187865 3.610420 15 H 1.094286 2.148726 3.253469 3.678257 3.281548 6 7 8 9 10 6 C 0.000000 7 Cl 1.685320 0.000000 8 H 2.141408 2.849075 0.000000 9 H 3.363365 4.809393 2.459765 0.000000 10 H 3.924016 5.608832 4.322585 2.471903 0.000000 11 H 3.492556 4.908524 5.019477 4.285519 2.489985 12 N 2.541422 3.223006 4.463151 4.979399 4.388616 13 O 3.608741 4.284448 5.579781 5.812455 4.732319 14 O 2.693293 3.023203 4.282949 5.131722 5.004928 15 H 2.134803 2.888062 4.182720 4.743570 4.164285 11 12 13 14 15 11 H 0.000000 12 N 2.726109 0.000000 13 O 2.590118 1.205402 0.000000 14 O 3.766902 1.208045 2.183685 0.000000 15 H 2.533587 2.110164 2.515041 3.043655 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066915 -0.477527 -0.638098 2 6 0 -1.072168 -1.427999 -0.545732 3 6 0 -2.264828 -1.039675 -0.043046 4 6 0 -2.423837 0.290054 0.439124 5 6 0 -1.418488 1.254557 0.373378 6 6 0 -0.200525 0.911568 -0.179326 7 17 0 1.049807 2.034045 -0.309780 8 1 0 -1.600152 2.266108 0.710559 9 1 0 -3.386221 0.580369 0.847259 10 1 0 -3.096991 -1.728719 0.013735 11 1 0 -0.880593 -2.444447 -0.866797 12 7 0 1.246316 -1.137583 0.228665 13 8 0 1.606504 -2.212156 -0.181886 14 8 0 1.612957 -0.522842 1.201825 15 1 0 0.514935 -0.474884 -1.636464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3462844 1.3189707 0.7561705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.7635923335 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.91D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.619606 0.009151 0.007351 0.784825 Ang= 103.43 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.943401 0.014613 0.003961 0.331309 Ang= 38.74 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.772854760 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004669886 0.001067111 0.002526082 2 6 -0.001209388 0.000904798 -0.003681019 3 6 0.004198705 0.000067278 -0.000334747 4 6 -0.002484032 0.003974159 0.001979539 5 6 -0.005436487 0.003220682 -0.002755441 6 6 0.003939888 -0.002973761 0.003018185 7 17 0.000897663 0.002476055 -0.000412826 8 1 0.000268581 -0.000987180 -0.000212438 9 1 0.000223351 -0.001904064 -0.000119720 10 1 -0.000139660 -0.000729103 0.000022275 11 1 -0.000269854 0.000548505 0.000408421 12 7 -0.002319407 -0.011297323 -0.002154608 13 8 0.003655313 0.001675528 -0.002348225 14 8 -0.005911148 0.002911878 0.002679752 15 1 -0.000083412 0.001045436 0.001384768 ------------------------------------------------------------------- Cartesian Forces: Max 0.011297323 RMS 0.002965422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008090873 RMS 0.001944806 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -8.75D-03 DEPred=-7.38D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 4.2426D-01 1.4371D+00 Trust test= 1.19D+00 RLast= 4.79D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00301 0.00463 0.01393 0.01540 Eigenvalues --- 0.01597 0.02696 0.02837 0.02853 0.04304 Eigenvalues --- 0.05457 0.06250 0.07255 0.15758 0.15987 Eigenvalues --- 0.16003 0.16077 0.17246 0.19723 0.22031 Eigenvalues --- 0.22378 0.23409 0.24089 0.24700 0.26551 Eigenvalues --- 0.28005 0.29301 0.30642 0.31933 0.33100 Eigenvalues --- 0.33231 0.33238 0.33386 0.42178 0.51175 Eigenvalues --- 0.54249 0.57777 0.94064 0.94889 RFO step: Lambda=-3.88362767D-03 EMin= 2.28379498D-03 Quartic linear search produced a step of 0.00307. Iteration 1 RMS(Cart)= 0.07911524 RMS(Int)= 0.00870199 Iteration 2 RMS(Cart)= 0.00807002 RMS(Int)= 0.00302404 Iteration 3 RMS(Cart)= 0.00005824 RMS(Int)= 0.00302342 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00302342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80892 -0.00228 -0.00002 -0.01297 -0.01294 2.79599 R2 2.81029 0.00085 0.00013 -0.00958 -0.00779 2.80250 R3 3.03414 0.00809 0.00008 0.04945 0.04953 3.08367 R4 2.06790 0.00031 0.00004 0.00068 0.00072 2.06863 R5 2.55353 0.00139 -0.00001 0.00337 0.00181 2.55534 R6 2.04663 0.00031 0.00003 -0.00039 -0.00036 2.04626 R7 2.68976 -0.00338 -0.00008 -0.00012 -0.00182 2.68794 R8 2.04449 0.00011 0.00004 -0.00053 -0.00049 2.04399 R9 2.63569 0.00013 -0.00006 0.00446 0.00424 2.63993 R10 2.05019 0.00014 0.00003 -0.00075 -0.00073 2.04947 R11 2.60930 -0.00507 0.00033 -0.02519 -0.02334 2.58595 R12 2.04399 0.00020 0.00002 -0.00092 -0.00090 2.04309 R13 3.18479 0.00088 0.00014 0.00056 0.00071 3.18550 R14 2.27788 -0.00422 0.00003 -0.00506 -0.00503 2.27285 R15 2.28287 -0.00674 -0.00002 -0.01097 -0.01098 2.27189 A1 2.02673 -0.00053 -0.00003 0.00913 0.01134 2.03807 A2 1.84055 -0.00204 0.00005 -0.00532 -0.00676 1.83379 A3 1.95194 -0.00038 0.00001 -0.01670 -0.01755 1.93439 A4 1.92790 0.00447 -0.00004 0.03557 0.03469 1.96258 A5 1.93138 -0.00084 0.00000 -0.00831 -0.00894 1.92244 A6 1.76478 -0.00052 0.00000 -0.01568 -0.01523 1.74955 A7 2.11266 0.00012 0.00004 -0.00312 -0.00297 2.10970 A8 2.03326 0.00014 0.00001 0.00208 0.00199 2.03525 A9 2.13663 -0.00026 -0.00004 0.00149 0.00135 2.13798 A10 2.08644 -0.00030 0.00007 -0.00422 -0.00569 2.08075 A11 2.11225 -0.00003 -0.00006 0.00150 0.00219 2.11444 A12 2.08436 0.00034 -0.00000 0.00285 0.00360 2.08796 A13 2.15261 -0.00043 0.00002 -0.00100 -0.00110 2.15152 A14 2.06749 0.00022 0.00001 0.00164 0.00146 2.06895 A15 2.06245 0.00024 -0.00003 0.00047 0.00025 2.06271 A16 2.07477 0.00130 -0.00002 0.00354 0.00627 2.08104 A17 2.10710 -0.00067 0.00004 -0.00100 -0.00310 2.10401 A18 2.10045 -0.00060 -0.00002 -0.00026 -0.00240 2.09805 A19 2.11080 -0.00014 -0.00005 0.00173 -0.00670 2.10410 A20 2.05423 0.00161 0.00007 0.00937 -0.00695 2.04728 A21 2.11759 -0.00141 -0.00002 -0.00154 -0.01757 2.10002 A22 1.98461 -0.00200 0.00005 -0.01485 -0.01739 1.96722 A23 2.03601 0.00356 -0.00003 0.01639 0.01377 2.04979 A24 2.26182 -0.00149 0.00010 0.00322 0.00072 2.26253 D1 -0.02470 -0.00126 0.00016 0.03778 0.03800 0.01330 D2 -3.12883 -0.00140 0.00010 0.02445 0.02459 -3.10424 D3 2.11596 0.00259 0.00013 0.08534 0.08533 2.20129 D4 -0.98816 0.00246 0.00008 0.07201 0.07192 -0.91624 D5 -2.26407 0.00077 0.00017 0.05719 0.05709 -2.20698 D6 0.91499 0.00063 0.00012 0.04386 0.04369 0.95867 D7 0.06680 0.00026 -0.00030 -0.10238 -0.10233 -0.03552 D8 -3.11025 0.00185 -0.00036 0.20094 0.20041 -2.90984 D9 -2.02732 -0.00015 -0.00032 -0.12965 -0.12996 -2.15728 D10 1.07882 0.00143 -0.00038 0.17367 0.17278 1.25159 D11 2.31619 -0.00153 -0.00031 -0.12581 -0.12559 2.19060 D12 -0.86087 0.00006 -0.00037 0.17751 0.17714 -0.68372 D13 1.06568 0.00068 0.00045 0.12591 0.12531 1.19099 D14 -2.03851 -0.00104 -0.00027 0.00629 0.00513 -2.03338 D15 -3.01474 0.00142 0.00043 0.15553 0.15696 -2.85779 D16 0.16426 -0.00030 -0.00029 0.03591 0.03677 0.20103 D17 -0.96924 0.00203 0.00042 0.15254 0.15279 -0.81645 D18 2.20976 0.00032 -0.00030 0.03292 0.03260 2.24236 D19 -0.02970 0.00139 -0.00001 0.02074 0.02038 -0.00932 D20 3.12948 0.00095 -0.00003 0.01235 0.01220 -3.14150 D21 3.07218 0.00155 0.00004 0.03487 0.03460 3.10678 D22 -0.05183 0.00111 0.00002 0.02648 0.02642 -0.02541 D23 0.04823 -0.00051 -0.00001 -0.02078 -0.02080 0.02743 D24 -3.13205 0.00046 0.00000 0.01376 0.01399 -3.11806 D25 -3.11067 -0.00007 0.00000 -0.01253 -0.01276 -3.12342 D26 -0.00776 0.00089 0.00002 0.02200 0.02203 0.01427 D27 -0.00595 -0.00049 -0.00012 -0.04404 -0.04384 -0.04979 D28 3.09121 0.00030 -0.00004 0.01478 0.01511 3.10631 D29 -3.10896 -0.00145 -0.00013 -0.07850 -0.07853 3.09569 D30 -0.01181 -0.00066 -0.00005 -0.01968 -0.01959 -0.03139 D31 -0.05214 0.00054 0.00028 0.10566 0.10505 0.05291 D32 3.12621 -0.00117 0.00034 -0.20897 -0.20706 2.91916 D33 3.13372 -0.00024 0.00019 0.04710 0.04633 -3.10314 D34 0.02888 -0.00195 0.00026 -0.26754 -0.26578 -0.23689 Item Value Threshold Converged? Maximum Force 0.008091 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.293950 0.001800 NO RMS Displacement 0.079185 0.001200 NO Predicted change in Energy=-2.621771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173523 0.047416 0.069638 2 6 0 0.001796 -0.094434 1.532348 3 6 0 1.069149 -0.068166 2.362157 4 6 0 2.372007 0.086932 1.812867 5 6 0 2.613490 0.247534 0.446313 6 6 0 1.562111 0.199849 -0.428286 7 17 0 1.760089 0.701959 -2.025238 8 1 0 3.619899 0.394443 0.079629 9 1 0 3.222033 0.084284 2.486408 10 1 0 0.948694 -0.171535 3.432082 11 1 0 -1.009651 -0.241429 1.889978 12 7 0 -0.580312 -1.248982 -0.573695 13 8 0 -1.773874 -1.210580 -0.430463 14 8 0 0.094148 -2.036898 -1.181690 15 1 0 -0.457330 0.852655 -0.320126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479572 0.000000 3 C 2.463970 1.352226 0.000000 4 C 2.806019 2.393635 1.422397 0.000000 5 C 2.476968 2.849098 2.480950 1.396988 0.000000 6 C 1.483017 2.522949 2.846298 2.385676 1.368428 7 Cl 2.708158 4.047500 4.507740 3.934940 2.653933 8 H 3.463818 3.929385 3.454021 2.157756 1.081156 9 H 3.890443 3.363346 2.161848 1.084531 2.135172 10 H 3.457580 2.124040 1.081635 2.171286 3.444122 11 H 2.190199 1.082835 2.138781 3.398438 3.930700 12 N 1.631806 2.471284 3.568511 4.024491 3.671559 13 O 2.371711 2.872528 4.145674 4.889213 4.705720 14 O 2.432383 3.338817 4.169578 4.320494 3.770425 15 H 1.094670 2.130596 3.220666 3.625072 3.222350 6 7 8 9 10 6 C 0.000000 7 Cl 1.685694 0.000000 8 H 2.128459 2.825584 0.000000 9 H 3.356208 4.782651 2.459081 0.000000 10 H 3.926403 5.586026 4.323726 2.475442 0.000000 11 H 3.490420 4.887776 5.011430 4.285904 2.493609 12 N 2.590411 3.374999 4.557351 5.059609 4.420972 13 O 3.621893 4.323194 5.650583 5.928229 4.838517 14 O 2.779492 3.314856 4.464669 5.266690 5.049427 15 H 2.125087 2.801261 4.122325 4.690921 4.135811 11 12 13 14 15 11 H 0.000000 12 N 2.696141 0.000000 13 O 2.628257 1.202739 0.000000 14 O 3.725214 1.202234 2.176384 0.000000 15 H 2.527180 2.120448 2.449980 3.065280 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291139 -0.352709 -0.555766 2 6 0 -0.226111 -1.738887 -0.545992 3 6 0 -1.467946 -2.012963 -0.086380 4 6 0 -2.277335 -0.950597 0.402988 5 6 0 -1.868376 0.385184 0.407239 6 6 0 -0.608680 0.699840 -0.024910 7 17 0 -0.191669 2.303062 -0.336908 8 1 0 -2.532373 1.162082 0.759994 9 1 0 -3.262986 -1.185771 0.789504 10 1 0 -1.850464 -3.024659 -0.077148 11 1 0 0.446218 -2.509987 -0.900830 12 7 0 1.709478 -0.423493 0.248036 13 8 0 2.552613 -1.037405 -0.350976 14 8 0 1.796006 0.195948 1.274764 15 1 0 0.646535 -0.076828 -1.553707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3447470 1.2479277 0.7389375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.3975610340 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.76D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.965498 -0.013393 -0.005386 -0.260011 Ang= -30.19 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.770295219 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117778 -0.007043052 0.003243504 2 6 0.000272079 0.000223950 -0.002806773 3 6 0.005465256 0.001120185 0.000098424 4 6 -0.002849494 -0.002919550 0.002307771 5 6 0.003635520 -0.009544896 0.002837630 6 6 -0.006270971 0.021263165 0.004142701 7 17 0.001040243 -0.007081202 -0.007313587 8 1 0.000750383 0.001620130 0.000338432 9 1 0.000198227 0.001126530 0.000369186 10 1 0.000036879 -0.000123602 0.000252232 11 1 -0.000620426 -0.000677677 0.000388052 12 7 -0.006109213 0.005098336 -0.014024008 13 8 0.001142318 -0.002905217 0.004923608 14 8 0.002761039 0.000355927 0.005398941 15 1 0.000665938 -0.000513028 -0.000156114 ------------------------------------------------------------------- Cartesian Forces: Max 0.021263165 RMS 0.005130234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006093337 RMS 0.002330905 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 2.56D-03 DEPred=-2.62D-03 R=-9.76D-01 Trust test=-9.76D-01 RLast= 6.13D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00488 0.01333 0.01472 0.01595 Eigenvalues --- 0.02077 0.02707 0.02848 0.02951 0.04086 Eigenvalues --- 0.05531 0.06795 0.07271 0.15781 0.15891 Eigenvalues --- 0.16000 0.16088 0.16223 0.19774 0.21948 Eigenvalues --- 0.22127 0.22926 0.23353 0.24207 0.26026 Eigenvalues --- 0.26353 0.29302 0.30650 0.31937 0.33081 Eigenvalues --- 0.33231 0.33238 0.33377 0.42889 0.50366 Eigenvalues --- 0.54276 0.57594 0.92711 0.94206 RFO step: Lambda=-1.32413127D-03 EMin= 2.27819421D-03 Quartic linear search produced a step of -0.70506. Iteration 1 RMS(Cart)= 0.04619588 RMS(Int)= 0.00549212 Iteration 2 RMS(Cart)= 0.00514595 RMS(Int)= 0.00058905 Iteration 3 RMS(Cart)= 0.00003604 RMS(Int)= 0.00058793 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00058793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79599 -0.00023 0.00912 -0.01001 -0.00086 2.79513 R2 2.80250 0.00022 0.00549 0.00335 0.00916 2.81166 R3 3.08367 0.00045 -0.03492 0.03834 0.00342 3.08709 R4 2.06863 -0.00071 -0.00051 0.00071 0.00020 2.06882 R5 2.55534 0.00312 -0.00128 0.00490 0.00336 2.55869 R6 2.04626 0.00080 0.00026 0.00183 0.00209 2.04835 R7 2.68794 -0.00397 0.00128 -0.00841 -0.00743 2.68051 R8 2.04399 0.00026 0.00035 0.00083 0.00118 2.04517 R9 2.63993 0.00062 -0.00299 0.00150 -0.00154 2.63839 R10 2.04947 0.00038 0.00051 0.00081 0.00132 2.05079 R11 2.58595 0.00609 0.01646 -0.01011 0.00661 2.59256 R12 2.04309 0.00080 0.00063 0.00138 0.00201 2.04510 R13 3.18550 0.00494 -0.00050 0.01047 0.00997 3.19548 R14 2.27285 -0.00064 0.00355 -0.00541 -0.00186 2.27099 R15 2.27189 -0.00142 0.00774 -0.00975 -0.00200 2.26989 A1 2.03807 -0.00103 -0.00800 -0.00192 -0.00943 2.02864 A2 1.83379 0.00175 0.00477 0.00324 0.00796 1.84175 A3 1.93439 0.00065 0.01238 -0.02452 -0.01226 1.92213 A4 1.96258 -0.00113 -0.02446 0.04503 0.02057 1.98315 A5 1.92244 0.00031 0.00630 -0.01654 -0.01082 1.91163 A6 1.74955 -0.00042 0.01074 -0.00401 0.00694 1.75649 A7 2.10970 0.00133 0.00209 0.00226 0.00446 2.11415 A8 2.03525 -0.00045 -0.00141 0.00089 -0.00056 2.03469 A9 2.13798 -0.00088 -0.00095 -0.00314 -0.00413 2.13384 A10 2.08075 0.00053 0.00401 -0.00025 0.00351 2.08426 A11 2.11444 -0.00021 -0.00154 -0.00154 -0.00300 2.11144 A12 2.08796 -0.00033 -0.00254 0.00171 -0.00074 2.08722 A13 2.15152 -0.00040 0.00077 -0.00311 -0.00229 2.14923 A14 2.06895 0.00018 -0.00103 0.00194 0.00094 2.06990 A15 2.06271 0.00022 -0.00018 0.00133 0.00118 2.06389 A16 2.08104 0.00060 -0.00442 0.00422 0.00073 2.08177 A17 2.10401 -0.00083 0.00218 -0.00352 -0.00130 2.10271 A18 2.09805 0.00024 0.00169 -0.00108 0.00066 2.09871 A19 2.10410 -0.00093 0.00472 -0.00051 0.00279 2.10689 A20 2.04728 0.00055 0.00490 0.01472 0.01673 2.06401 A21 2.10002 0.00211 0.01239 0.00261 0.01214 2.11216 A22 1.96722 0.00293 0.01226 -0.00770 0.00495 1.97217 A23 2.04979 -0.00505 -0.00971 0.01185 0.00253 2.05232 A24 2.26253 0.00273 -0.00051 -0.00375 -0.00386 2.25867 D1 0.01330 -0.00047 -0.02679 -0.02368 -0.05047 -0.03717 D2 -3.10424 -0.00006 -0.01734 -0.02404 -0.04123 3.13772 D3 2.20129 -0.00125 -0.06016 0.03683 -0.02344 2.17785 D4 -0.91624 -0.00083 -0.05071 0.03646 -0.01419 -0.93044 D5 -2.20698 -0.00062 -0.04026 0.02396 -0.01667 -2.22365 D6 0.95867 -0.00020 -0.03080 0.02360 -0.00742 0.95125 D7 -0.03552 0.00257 0.07215 0.02040 0.09234 0.05682 D8 -2.90984 -0.00487 -0.14130 -0.04928 -0.19160 -3.10144 D9 -2.15728 0.00194 0.09163 -0.02062 0.07140 -2.08587 D10 1.25159 -0.00550 -0.12182 -0.09030 -0.21254 1.03905 D11 2.19060 0.00289 0.08855 -0.03091 0.05802 2.24862 D12 -0.68372 -0.00455 -0.12490 -0.10059 -0.22592 -0.90964 D13 1.19099 -0.00334 -0.08835 0.06677 -0.02183 1.16916 D14 -2.03338 0.00379 -0.00362 0.07106 0.06721 -1.96617 D15 -2.85779 -0.00411 -0.11066 0.09665 -0.01385 -2.87164 D16 0.20103 0.00301 -0.02593 0.10094 0.07519 0.27622 D17 -0.81645 -0.00445 -0.10773 0.09386 -0.01380 -0.83025 D18 2.24236 0.00267 -0.02299 0.09816 0.07524 2.31760 D19 -0.00932 -0.00106 -0.01437 0.01889 0.00467 -0.00465 D20 -3.14150 -0.00006 -0.00860 0.02866 0.02019 -3.12132 D21 3.10678 -0.00150 -0.02440 0.01934 -0.00505 3.10172 D22 -0.02541 -0.00049 -0.01863 0.02911 0.01047 -0.01495 D23 0.02743 0.00072 0.01466 -0.01072 0.00412 0.03155 D24 -3.11806 0.00050 -0.00986 0.03802 0.02813 -3.08993 D25 -3.12342 -0.00027 0.00899 -0.02035 -0.01120 -3.13462 D26 0.01427 -0.00048 -0.01553 0.02839 0.01282 0.02709 D27 -0.04979 0.00134 0.03091 0.00736 0.03815 -0.01164 D28 3.10631 0.00031 -0.01065 0.03774 0.02677 3.13309 D29 3.09569 0.00156 0.05537 -0.04122 0.01422 3.10991 D30 -0.03139 0.00052 0.01381 -0.01084 0.00284 -0.02856 D31 0.05291 -0.00294 -0.07407 -0.01264 -0.08656 -0.03365 D32 2.91916 0.00448 0.14599 0.06097 0.20592 3.12507 D33 -3.10314 -0.00192 -0.03266 -0.04293 -0.07522 3.10482 D34 -0.23689 0.00550 0.18739 0.03068 0.21725 -0.01964 Item Value Threshold Converged? Maximum Force 0.006093 0.000450 NO RMS Force 0.002331 0.000300 NO Maximum Displacement 0.279143 0.001800 NO RMS Displacement 0.048356 0.001200 NO Predicted change in Energy=-1.217043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158153 0.077943 0.072068 2 6 0 -0.001167 -0.086313 1.533377 3 6 0 1.071203 -0.076499 2.359964 4 6 0 2.370049 0.088562 1.814258 5 6 0 2.606781 0.280897 0.451809 6 6 0 1.545442 0.300878 -0.417292 7 17 0 1.779435 0.554243 -2.072720 8 1 0 3.615959 0.410086 0.082926 9 1 0 3.223711 0.045695 2.482950 10 1 0 0.953482 -0.215522 3.426781 11 1 0 -1.010049 -0.245346 1.896405 12 7 0 -0.570750 -1.222407 -0.596130 13 8 0 -1.761242 -1.229198 -0.432129 14 8 0 0.125882 -2.021705 -1.160616 15 1 0 -0.491117 0.881732 -0.289730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479118 0.000000 3 C 2.468194 1.354001 0.000000 4 C 2.815639 2.394189 1.418464 0.000000 5 C 2.486196 2.847109 2.475234 1.396175 0.000000 6 C 1.487866 2.519331 2.842616 2.388487 1.371924 7 Cl 2.730482 4.072443 4.533002 3.959076 2.670668 8 H 3.473738 3.928590 3.449268 2.157124 1.082222 9 H 3.900133 3.364366 2.159479 1.085231 2.135757 10 H 3.460170 2.124389 1.082260 2.167800 3.439519 11 H 2.190301 1.083938 2.138926 3.397543 3.930044 12 N 1.633615 2.479907 3.570379 4.022053 3.668079 13 O 2.376323 2.875285 4.140923 4.883678 4.705461 14 O 2.434968 3.319561 4.131820 4.282451 3.749233 15 H 1.094773 2.121529 3.221790 3.638977 3.241582 6 7 8 9 10 6 C 0.000000 7 Cl 1.690973 0.000000 8 H 2.132881 2.835562 0.000000 9 H 3.360522 4.806110 2.459016 0.000000 10 H 3.923517 5.614201 4.319900 2.472446 0.000000 11 H 3.490285 4.916759 5.011810 4.284094 2.489657 12 N 2.613551 3.295477 4.544742 5.048441 4.418249 13 O 3.643558 4.290524 5.645070 5.913780 4.825811 14 O 2.821715 3.194006 4.431776 5.210208 4.999143 15 H 2.121612 2.905462 4.150831 4.710272 4.135613 11 12 13 14 15 11 H 0.000000 12 N 2.713000 0.000000 13 O 2.637106 1.201755 0.000000 14 O 3.713646 1.201173 2.172556 0.000000 15 H 2.513719 2.127822 2.467696 3.093393 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214238 -0.422862 -0.595190 2 6 0 -0.537619 -1.694171 -0.515999 3 6 0 -1.802558 -1.730547 -0.034412 4 6 0 -2.414898 -0.529561 0.406848 5 6 0 -1.788752 0.716445 0.338182 6 6 0 -0.515240 0.800500 -0.165085 7 17 0 0.275633 2.289863 -0.290417 8 1 0 -2.299572 1.607038 0.680396 9 1 0 -3.410591 -0.581197 0.835399 10 1 0 -2.343686 -2.664871 0.039782 11 1 0 -0.012719 -2.588516 -0.831515 12 7 0 1.600328 -0.682525 0.229448 13 8 0 2.321988 -1.481186 -0.304932 14 8 0 1.758286 -0.079118 1.255979 15 1 0 0.605285 -0.278835 -1.607547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3420529 1.2692865 0.7399758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.8548526811 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.85D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985179 -0.008299 -0.001899 -0.171319 Ang= -19.75 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995855 0.004628 0.003590 0.090767 Ang= 10.44 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773596208 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002973967 0.004420752 0.001259223 2 6 -0.000707375 -0.001669274 -0.001260766 3 6 0.001791648 0.000782596 0.000708964 4 6 -0.001132783 -0.002095124 0.001007055 5 6 0.001335988 0.000950635 0.000657114 6 6 -0.002837873 -0.005707033 -0.001778058 7 17 -0.001087588 0.000046120 0.000575301 8 1 -0.000043443 0.000803303 0.000226497 9 1 -0.000064643 0.000592093 -0.000079106 10 1 -0.000148417 0.000445455 -0.000080171 11 1 0.000143544 -0.000091074 0.000230116 12 7 -0.002716602 -0.002634341 -0.004537595 13 8 0.000120944 0.001696548 0.002168620 14 8 0.003292632 0.002803499 0.001678929 15 1 -0.000919997 -0.000344155 -0.000776125 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707033 RMS 0.001892932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005387723 RMS 0.001233385 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 DE= -7.41D-04 DEPred=-1.22D-03 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 3.5676D-01 1.0770D+00 Trust test= 6.09D-01 RLast= 3.59D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00437 0.01333 0.01556 0.01596 Eigenvalues --- 0.02618 0.02718 0.02857 0.02987 0.04394 Eigenvalues --- 0.05515 0.06866 0.07216 0.15758 0.15867 Eigenvalues --- 0.15995 0.16065 0.16929 0.20025 0.20880 Eigenvalues --- 0.22071 0.22889 0.23555 0.24723 0.25401 Eigenvalues --- 0.29148 0.30615 0.31334 0.31994 0.33101 Eigenvalues --- 0.33226 0.33238 0.33354 0.37325 0.49639 Eigenvalues --- 0.54178 0.57595 0.90705 0.94171 RFO step: Lambda=-4.02567922D-04 EMin= 2.62273042D-03 Quartic linear search produced a step of -0.28615. Iteration 1 RMS(Cart)= 0.02475279 RMS(Int)= 0.00040986 Iteration 2 RMS(Cart)= 0.00054511 RMS(Int)= 0.00014685 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79513 -0.00005 0.00395 -0.00488 -0.00100 2.79412 R2 2.81166 -0.00348 -0.00039 -0.00906 -0.00958 2.80208 R3 3.08709 -0.00152 -0.01515 0.01483 -0.00032 3.08676 R4 2.06882 0.00055 -0.00026 0.00098 0.00072 2.06954 R5 2.55869 0.00105 -0.00148 0.00345 0.00202 2.56072 R6 2.04835 -0.00004 -0.00049 0.00028 -0.00021 2.04814 R7 2.68051 -0.00106 0.00265 -0.00337 -0.00060 2.67991 R8 2.04517 -0.00012 -0.00020 -0.00031 -0.00051 2.04467 R9 2.63839 0.00083 -0.00077 0.00260 0.00190 2.64029 R10 2.05079 -0.00012 -0.00017 -0.00025 -0.00042 2.05036 R11 2.59256 0.00182 0.00479 -0.00349 0.00125 2.59381 R12 2.04510 -0.00002 -0.00032 0.00017 -0.00015 2.04495 R13 3.19548 -0.00071 -0.00306 0.00171 -0.00135 3.19413 R14 2.27099 0.00017 0.00197 -0.00282 -0.00085 2.27014 R15 2.26989 -0.00075 0.00372 -0.00500 -0.00129 2.26860 A1 2.02864 0.00071 -0.00055 0.00395 0.00329 2.03192 A2 1.84175 0.00148 -0.00034 0.00098 0.00100 1.84275 A3 1.92213 -0.00006 0.00853 -0.00276 0.00591 1.92804 A4 1.98315 -0.00307 -0.01581 0.00133 -0.01432 1.96883 A5 1.91163 0.00090 0.00565 0.00204 0.00780 1.91942 A6 1.75649 -0.00009 0.00237 -0.00729 -0.00502 1.75147 A7 2.11415 -0.00004 -0.00043 0.00036 -0.00044 2.11372 A8 2.03469 0.00032 -0.00041 0.00174 0.00143 2.03612 A9 2.13384 -0.00027 0.00080 -0.00148 -0.00058 2.13326 A10 2.08426 -0.00029 0.00062 -0.00196 -0.00146 2.08280 A11 2.11144 0.00003 0.00023 -0.00004 0.00025 2.11169 A12 2.08722 0.00026 -0.00082 0.00212 0.00135 2.08857 A13 2.14923 -0.00006 0.00097 -0.00134 -0.00036 2.14887 A14 2.06990 0.00015 -0.00069 0.00125 0.00073 2.07063 A15 2.06389 -0.00008 -0.00041 0.00000 -0.00023 2.06366 A16 2.08177 -0.00032 -0.00200 0.00214 -0.00005 2.08172 A17 2.10271 0.00003 0.00126 -0.00215 -0.00066 2.10205 A18 2.09871 0.00029 0.00050 -0.00003 0.00071 2.09942 A19 2.10689 0.00006 0.00112 -0.00019 0.00015 2.10704 A20 2.06401 -0.00159 -0.00280 -0.00106 -0.00392 2.06009 A21 2.11216 0.00154 0.00155 0.00201 0.00350 2.11566 A22 1.97217 -0.00043 0.00356 -0.00458 -0.00104 1.97113 A23 2.05232 -0.00497 -0.00467 -0.00715 -0.01183 2.04049 A24 2.25867 0.00539 0.00090 0.01166 0.01254 2.27121 D1 -0.03717 0.00139 0.00357 0.04272 0.04625 0.00908 D2 3.13772 0.00109 0.00476 0.02248 0.02722 -3.11824 D3 2.17785 -0.00094 -0.01771 0.04813 0.03047 2.20832 D4 -0.93044 -0.00125 -0.01652 0.02789 0.01143 -0.91900 D5 -2.22365 -0.00036 -0.01157 0.03915 0.02763 -2.19601 D6 0.95125 -0.00067 -0.01038 0.01891 0.00860 0.95985 D7 0.05682 -0.00135 0.00286 -0.06843 -0.06558 -0.00876 D8 -3.10144 -0.00030 -0.00252 -0.01628 -0.01892 -3.12036 D9 -2.08587 -0.00135 0.01676 -0.07427 -0.05736 -2.14323 D10 1.03905 -0.00030 0.01138 -0.02211 -0.01071 1.02835 D11 2.24862 -0.00010 0.01934 -0.06733 -0.04799 2.20063 D12 -0.90964 0.00095 0.01396 -0.01518 -0.00134 -0.91097 D13 1.16916 -0.00055 -0.02961 -0.02143 -0.05084 1.11833 D14 -1.96617 0.00044 -0.02070 -0.01116 -0.03166 -1.99783 D15 -2.87164 -0.00063 -0.04095 -0.01459 -0.05576 -2.92740 D16 0.27622 0.00036 -0.03204 -0.00433 -0.03658 0.23963 D17 -0.83025 -0.00095 -0.03977 -0.01589 -0.05564 -0.88589 D18 2.31760 0.00004 -0.03086 -0.00562 -0.03646 2.28114 D19 -0.00465 -0.00084 -0.00717 -0.00554 -0.01261 -0.01726 D20 -3.12132 -0.00075 -0.00927 -0.01110 -0.02030 3.14157 D21 3.10172 -0.00051 -0.00846 0.01593 0.00754 3.10926 D22 -0.01495 -0.00041 -0.01056 0.01037 -0.00015 -0.01509 D23 0.03155 0.00011 0.00477 -0.01028 -0.00546 0.02608 D24 -3.08993 -0.00030 -0.01205 -0.00478 -0.01685 -3.10678 D25 -3.13462 0.00001 0.00685 -0.00483 0.00211 -3.13251 D26 0.02709 -0.00040 -0.00997 0.00067 -0.00928 0.01781 D27 -0.01164 -0.00008 0.00163 -0.01575 -0.01415 -0.02579 D28 3.13309 -0.00041 -0.01198 -0.00438 -0.01640 3.11668 D29 3.10991 0.00033 0.01840 -0.02121 -0.00280 3.10711 D30 -0.02856 0.00000 0.00479 -0.00984 -0.00505 -0.03361 D31 -0.03365 0.00072 -0.00529 0.05578 0.05049 0.01684 D32 3.12507 -0.00032 0.00033 0.00221 0.00241 3.12749 D33 3.10482 0.00105 0.00827 0.04443 0.05274 -3.12562 D34 -0.01964 0.00000 0.01389 -0.00914 0.00466 -0.01498 Item Value Threshold Converged? Maximum Force 0.005388 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.093452 0.001800 NO RMS Displacement 0.024688 0.001200 NO Predicted change in Energy=-3.320232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163546 0.075908 0.073752 2 6 0 0.001928 -0.103002 1.532549 3 6 0 1.072252 -0.081733 2.363317 4 6 0 2.370215 0.094483 1.819830 5 6 0 2.607884 0.280212 0.455595 6 6 0 1.549489 0.265119 -0.418226 7 17 0 1.778359 0.504790 -2.075680 8 1 0 3.614950 0.433566 0.090448 9 1 0 3.222059 0.076934 2.491612 10 1 0 0.951812 -0.212836 3.430561 11 1 0 -1.007115 -0.263975 1.893936 12 7 0 -0.581791 -1.206280 -0.610795 13 8 0 -1.764206 -1.228073 -0.399721 14 8 0 0.111683 -1.981769 -1.209872 15 1 0 -0.475295 0.889704 -0.285381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478587 0.000000 3 C 2.468341 1.355072 0.000000 4 C 2.813986 2.393807 1.418146 0.000000 5 C 2.482404 2.845644 2.475596 1.397183 0.000000 6 C 1.482795 2.517138 2.843421 2.389896 1.372585 7 Cl 2.722428 4.067485 4.532912 3.961521 2.673182 8 H 3.469925 3.927020 3.449171 2.157569 1.082142 9 H 3.898788 3.364732 2.159469 1.085006 2.136328 10 H 3.460188 2.125274 1.081991 2.168125 3.440363 11 H 2.190671 1.083827 2.139462 3.397108 3.928509 12 N 1.633444 2.480297 3.584105 4.039092 3.677074 13 O 2.375031 2.849330 4.122374 4.875346 4.703367 14 O 2.425781 3.326061 4.159388 4.311714 3.757839 15 H 1.095152 2.125577 3.217793 3.627839 3.229012 6 7 8 9 10 6 C 0.000000 7 Cl 1.690260 0.000000 8 H 2.133835 2.840818 0.000000 9 H 3.361557 4.809105 2.459093 0.000000 10 H 3.924133 5.613988 4.320474 2.473786 0.000000 11 H 3.487443 4.909961 5.010251 4.284781 2.490226 12 N 2.597009 3.262508 4.559986 5.073544 4.435248 13 O 3.634631 4.285023 5.651250 5.909796 4.804011 14 O 2.782534 3.116153 4.449444 5.254872 5.036721 15 H 2.123088 2.903840 4.132724 4.694967 4.130430 11 12 13 14 15 11 H 0.000000 12 N 2.709708 0.000000 13 O 2.600679 1.201305 0.000000 14 O 3.719698 1.200493 2.177927 0.000000 15 H 2.522545 2.123766 2.481802 3.073204 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173920 -0.443451 -0.590580 2 6 0 -0.661969 -1.658232 -0.481880 3 6 0 -1.932239 -1.594442 -0.014371 4 6 0 -2.459416 -0.343641 0.396383 5 6 0 -1.739902 0.851373 0.316638 6 6 0 -0.449900 0.828129 -0.151706 7 17 0 0.458423 2.247080 -0.287736 8 1 0 -2.193199 1.785604 0.621213 9 1 0 -3.466220 -0.310767 0.799499 10 1 0 -2.542271 -2.484591 0.064367 11 1 0 -0.202286 -2.593199 -0.780559 12 7 0 1.551524 -0.784978 0.217942 13 8 0 2.180454 -1.676696 -0.284472 14 8 0 1.769907 -0.148805 1.212314 15 1 0 0.564259 -0.336971 -1.608252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3536408 1.2770612 0.7394814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.9132650097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.76D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999269 0.004596 -0.000786 0.037941 Ang= 4.38 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773909594 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001317819 -0.000590581 0.000934444 2 6 -0.000336632 0.000549463 -0.000355873 3 6 0.001236468 0.000349370 -0.000413946 4 6 -0.001155632 -0.000544499 0.000413258 5 6 0.000989242 -0.000419251 0.000735309 6 6 -0.001259064 0.000907394 -0.001036706 7 17 0.000004842 -0.000036350 0.000108378 8 1 0.000032867 -0.000172515 0.000009600 9 1 0.000054179 0.000348083 -0.000039930 10 1 -0.000117503 -0.000066397 0.000010505 11 1 0.000104887 -0.000155529 0.000103366 12 7 -0.000640566 -0.001360628 0.000330283 13 8 -0.000367662 0.000271147 -0.000306097 14 8 0.000400231 0.000623615 -0.000236897 15 1 -0.000263475 0.000296679 -0.000255692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360628 RMS 0.000597010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090118 RMS 0.000293266 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 DE= -3.13D-04 DEPred=-3.32D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 6.0000D-01 5.6346D-01 Trust test= 9.44D-01 RLast= 1.88D-01 DXMaxT set to 5.63D-01 ITU= 1 1 -1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00570 0.01340 0.01552 0.01591 Eigenvalues --- 0.02620 0.02711 0.02856 0.03187 0.04431 Eigenvalues --- 0.05410 0.07008 0.07459 0.15598 0.15808 Eigenvalues --- 0.15999 0.16076 0.16856 0.19063 0.20324 Eigenvalues --- 0.22068 0.22707 0.23483 0.24629 0.25147 Eigenvalues --- 0.29191 0.30044 0.30632 0.31943 0.33086 Eigenvalues --- 0.33232 0.33237 0.33351 0.37079 0.49384 Eigenvalues --- 0.54184 0.56796 0.90682 0.94109 RFO step: Lambda=-5.39045333D-05 EMin= 2.54904801D-03 Quartic linear search produced a step of -0.06563. Iteration 1 RMS(Cart)= 0.00841163 RMS(Int)= 0.00003858 Iteration 2 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79412 -0.00027 0.00007 -0.00160 -0.00153 2.79259 R2 2.80208 -0.00025 0.00063 -0.00297 -0.00235 2.79973 R3 3.08676 0.00073 0.00002 0.00332 0.00334 3.09010 R4 2.06954 0.00046 -0.00005 0.00166 0.00161 2.07115 R5 2.56072 0.00016 -0.00013 0.00049 0.00037 2.56108 R6 2.04814 -0.00004 0.00001 0.00001 0.00002 2.04816 R7 2.67991 -0.00105 0.00004 -0.00260 -0.00255 2.67736 R8 2.04467 0.00003 0.00003 0.00017 0.00020 2.04487 R9 2.64029 -0.00004 -0.00013 -0.00020 -0.00032 2.63997 R10 2.05036 0.00001 0.00003 0.00007 0.00010 2.05046 R11 2.59381 0.00109 -0.00008 0.00281 0.00272 2.59653 R12 2.04495 0.00000 0.00001 0.00005 0.00006 2.04501 R13 3.19413 -0.00011 0.00009 -0.00045 -0.00036 3.19376 R14 2.27014 0.00030 0.00006 0.00011 0.00016 2.27030 R15 2.26860 -0.00005 0.00008 -0.00074 -0.00065 2.26795 A1 2.03192 0.00007 -0.00022 0.00166 0.00144 2.03336 A2 1.84275 0.00039 -0.00007 0.00389 0.00383 1.84658 A3 1.92804 -0.00010 -0.00039 -0.00018 -0.00056 1.92748 A4 1.96883 -0.00028 0.00094 -0.00204 -0.00110 1.96773 A5 1.91942 -0.00003 -0.00051 -0.00101 -0.00152 1.91791 A6 1.75147 -0.00007 0.00033 -0.00286 -0.00254 1.74893 A7 2.11372 0.00002 0.00003 -0.00063 -0.00060 2.11311 A8 2.03612 0.00014 -0.00009 0.00154 0.00145 2.03757 A9 2.13326 -0.00016 0.00004 -0.00092 -0.00088 2.13238 A10 2.08280 0.00019 0.00010 0.00014 0.00024 2.08303 A11 2.11169 -0.00022 -0.00002 -0.00117 -0.00119 2.11050 A12 2.08857 0.00002 -0.00009 0.00095 0.00086 2.08943 A13 2.14887 0.00011 0.00002 0.00040 0.00041 2.14928 A14 2.07063 0.00006 -0.00005 0.00072 0.00068 2.07131 A15 2.06366 -0.00017 0.00002 -0.00109 -0.00107 2.06258 A16 2.08172 -0.00012 0.00000 -0.00034 -0.00037 2.08135 A17 2.10205 0.00003 0.00004 0.00033 0.00038 2.10243 A18 2.09942 0.00009 -0.00005 0.00002 -0.00003 2.09939 A19 2.10704 -0.00027 -0.00001 -0.00114 -0.00116 2.10587 A20 2.06009 0.00017 0.00026 0.00053 0.00082 2.06091 A21 2.11566 0.00011 -0.00023 0.00067 0.00047 2.11613 A22 1.97113 0.00041 0.00007 0.00070 0.00076 1.97189 A23 2.04049 -0.00090 0.00078 -0.00586 -0.00510 2.03539 A24 2.27121 0.00050 -0.00082 0.00541 0.00457 2.27578 D1 0.00908 -0.00008 -0.00304 -0.00317 -0.00622 0.00286 D2 -3.11824 -0.00001 -0.00179 -0.00193 -0.00373 -3.12197 D3 2.20832 -0.00008 -0.00200 -0.00152 -0.00351 2.20481 D4 -0.91900 -0.00001 -0.00075 -0.00027 -0.00102 -0.92002 D5 -2.19601 -0.00002 -0.00181 -0.00299 -0.00480 -2.20082 D6 0.95985 0.00005 -0.00056 -0.00175 -0.00231 0.95754 D7 -0.00876 0.00028 0.00430 0.01499 0.01930 0.01054 D8 -3.12036 0.00010 0.00124 0.01270 0.01395 -3.10641 D9 -2.14323 -0.00007 0.00376 0.01001 0.01378 -2.12945 D10 1.02835 -0.00026 0.00070 0.00772 0.00843 1.03678 D11 2.20063 0.00019 0.00315 0.01522 0.01836 2.21899 D12 -0.91097 0.00000 0.00009 0.01293 0.01301 -0.89796 D13 1.11833 0.00025 0.00334 -0.00636 -0.00302 1.11530 D14 -1.99783 -0.00038 0.00208 -0.01572 -0.01364 -2.01147 D15 -2.92740 0.00044 0.00366 -0.00269 0.00097 -2.92643 D16 0.23963 -0.00018 0.00240 -0.01205 -0.00965 0.22998 D17 -0.88589 0.00025 0.00365 -0.00633 -0.00268 -0.88858 D18 2.28114 -0.00038 0.00239 -0.01569 -0.01330 2.26784 D19 -0.01726 -0.00010 0.00083 -0.00619 -0.00538 -0.02263 D20 3.14157 0.00000 0.00133 -0.00118 0.00014 -3.14147 D21 3.10926 -0.00017 -0.00049 -0.00749 -0.00799 3.10127 D22 -0.01509 -0.00007 0.00001 -0.00247 -0.00247 -0.01756 D23 0.02608 0.00010 0.00036 0.00472 0.00508 0.03116 D24 -3.10678 -0.00005 0.00111 0.00070 0.00180 -3.10497 D25 -3.13251 -0.00001 -0.00014 -0.00025 -0.00040 -3.13291 D26 0.01781 -0.00016 0.00061 -0.00427 -0.00367 0.01414 D27 -0.02579 0.00011 0.00093 0.00714 0.00808 -0.01771 D28 3.11668 -0.00001 0.00108 -0.00053 0.00055 3.11723 D29 3.10711 0.00026 0.00018 0.01116 0.01134 3.11845 D30 -0.03361 0.00014 0.00033 0.00349 0.00382 -0.02979 D31 0.01684 -0.00030 -0.00331 -0.01690 -0.02020 -0.00336 D32 3.12749 -0.00011 -0.00016 -0.01454 -0.01468 3.11280 D33 -3.12562 -0.00018 -0.00346 -0.00923 -0.01269 -3.13831 D34 -0.01498 0.00001 -0.00031 -0.00687 -0.00717 -0.02215 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.033679 0.001800 NO RMS Displacement 0.008414 0.001200 NO Predicted change in Energy=-2.871338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162934 0.074649 0.075567 2 6 0 0.001134 -0.098316 1.534240 3 6 0 1.072085 -0.074860 2.364456 4 6 0 2.369435 0.091106 1.819801 5 6 0 2.607651 0.270533 0.454993 6 6 0 1.546410 0.268582 -0.417768 7 17 0 1.772455 0.522241 -2.073331 8 1 0 3.615446 0.415744 0.088444 9 1 0 3.221980 0.073753 2.490782 10 1 0 0.950822 -0.201883 3.432209 11 1 0 -1.007283 -0.259256 1.897421 12 7 0 -0.578323 -1.211465 -0.610264 13 8 0 -1.760815 -1.238564 -0.399743 14 8 0 0.121189 -1.974456 -1.217620 15 1 0 -0.479348 0.885238 -0.287267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477777 0.000000 3 C 2.467371 1.355265 0.000000 4 C 2.812698 2.392964 1.416796 0.000000 5 C 2.481728 2.845129 2.474532 1.397012 0.000000 6 C 1.481551 2.516511 2.843186 2.390729 1.374027 7 Cl 2.721885 4.066601 4.532218 3.962164 2.674571 8 H 3.469344 3.926555 3.448131 2.157668 1.082171 9 H 3.897567 3.364288 2.158726 1.085057 2.135546 10 H 3.458943 2.124834 1.082098 2.167525 3.439778 11 H 2.190903 1.083839 2.139134 3.395733 3.927980 12 N 1.635211 2.484707 3.586736 4.036234 3.671719 13 O 2.377238 2.853931 4.125570 4.873742 4.700154 14 O 2.423408 3.332724 4.164605 4.306632 3.744342 15 H 1.096007 2.125118 3.218752 3.631246 3.233942 6 7 8 9 10 6 C 0.000000 7 Cl 1.690067 0.000000 8 H 2.135139 2.842750 0.000000 9 H 3.362314 4.809718 2.458251 0.000000 10 H 3.924078 5.613413 4.320005 2.473948 0.000000 11 H 3.487128 4.909639 5.009755 4.283648 2.488583 12 N 2.596552 3.266873 4.552329 5.070559 4.438370 13 O 3.634495 4.287812 5.646171 5.908093 4.807447 14 O 2.775290 3.113264 4.430428 5.249982 5.044920 15 H 2.121554 2.896966 4.138710 4.698499 4.130584 11 12 13 14 15 11 H 0.000000 12 N 2.716467 0.000000 13 O 2.608413 1.201392 0.000000 14 O 3.730797 1.200148 2.180000 0.000000 15 H 2.522190 2.123744 2.483011 3.066603 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169631 -0.445781 -0.588808 2 6 0 -0.680601 -1.650413 -0.489859 3 6 0 -1.950780 -1.573694 -0.023486 4 6 0 -2.460239 -0.321654 0.400964 5 6 0 -1.726210 0.864939 0.331397 6 6 0 -0.439844 0.831443 -0.150363 7 17 0 0.479090 2.242453 -0.295054 8 1 0 -2.166504 1.801699 0.647175 9 1 0 -3.466522 -0.278727 0.804574 10 1 0 -2.571205 -2.457375 0.048053 11 1 0 -0.232403 -2.589886 -0.791880 12 7 0 1.543329 -0.802387 0.223411 13 8 0 2.165008 -1.699972 -0.277785 14 8 0 1.766289 -0.158745 1.211525 15 1 0 0.566676 -0.340008 -1.604878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3524369 1.2772028 0.7399496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.9165435837 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.77D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.000261 -0.000031 0.004842 Ang= 0.56 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773934276 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119514 0.000964095 0.000731460 2 6 -0.000205990 0.000102161 -0.000240583 3 6 0.000303203 -0.000051645 0.000037011 4 6 -0.000186912 -0.000313875 0.000175022 5 6 0.000086849 0.000078965 -0.000226597 6 6 0.000303004 0.000065436 -0.000067750 7 17 0.000043672 -0.000095289 0.000074176 8 1 -0.000017394 -0.000002192 0.000042604 9 1 0.000001146 0.000144713 -0.000018326 10 1 -0.000030640 0.000042007 -0.000031492 11 1 0.000062367 -0.000097999 0.000005289 12 7 -0.000483892 0.000068032 -0.000175840 13 8 0.000519422 -0.000403415 -0.000215233 14 8 -0.000420767 -0.000374947 -0.000072860 15 1 -0.000093579 -0.000126050 -0.000016880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964095 RMS 0.000265370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928534 RMS 0.000181215 Search for a local minimum. Step number 10 out of a maximum of 83 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 5 7 6 8 9 10 DE= -2.47D-05 DEPred=-2.87D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 9.4763D-01 1.6995D-01 Trust test= 8.60D-01 RLast= 5.67D-02 DXMaxT set to 5.63D-01 ITU= 1 1 1 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00246 0.00616 0.01362 0.01560 0.01600 Eigenvalues --- 0.02595 0.02709 0.02861 0.03078 0.04620 Eigenvalues --- 0.05031 0.06973 0.07733 0.14878 0.15828 Eigenvalues --- 0.15998 0.16085 0.16790 0.17851 0.20235 Eigenvalues --- 0.22065 0.22657 0.23506 0.24570 0.25017 Eigenvalues --- 0.28803 0.30615 0.31879 0.33073 0.33225 Eigenvalues --- 0.33236 0.33337 0.35363 0.38998 0.49138 Eigenvalues --- 0.54198 0.56277 0.90659 0.95144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.01889398D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94369 0.05631 Iteration 1 RMS(Cart)= 0.00349257 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79259 -0.00016 0.00009 -0.00116 -0.00107 2.79152 R2 2.79973 0.00035 0.00013 0.00022 0.00035 2.80008 R3 3.09010 0.00093 -0.00019 0.00485 0.00466 3.09476 R4 2.07115 -0.00003 -0.00009 0.00033 0.00024 2.07139 R5 2.56108 0.00015 -0.00002 0.00054 0.00052 2.56160 R6 2.04816 -0.00004 -0.00000 -0.00013 -0.00013 2.04803 R7 2.67736 -0.00015 0.00014 -0.00093 -0.00079 2.67657 R8 2.04487 -0.00003 -0.00001 -0.00009 -0.00011 2.04476 R9 2.63997 0.00012 0.00002 0.00039 0.00040 2.64037 R10 2.05046 -0.00001 -0.00001 -0.00005 -0.00006 2.05041 R11 2.59653 -0.00005 -0.00015 0.00010 -0.00006 2.59648 R12 2.04501 -0.00003 -0.00000 -0.00008 -0.00008 2.04492 R13 3.19376 -0.00008 0.00002 -0.00029 -0.00027 3.19349 R14 2.27030 -0.00054 -0.00001 -0.00065 -0.00066 2.26964 R15 2.26795 0.00003 0.00004 -0.00045 -0.00042 2.26753 A1 2.03336 -0.00004 -0.00008 0.00043 0.00035 2.03370 A2 1.84658 -0.00003 -0.00022 0.00014 -0.00007 1.84651 A3 1.92748 0.00003 0.00003 -0.00009 -0.00006 1.92742 A4 1.96773 0.00003 0.00006 0.00034 0.00040 1.96813 A5 1.91791 0.00009 0.00009 0.00091 0.00099 1.91890 A6 1.74893 -0.00008 0.00014 -0.00212 -0.00198 1.74695 A7 2.11311 -0.00000 0.00003 -0.00016 -0.00013 2.11298 A8 2.03757 0.00004 -0.00008 0.00059 0.00051 2.03808 A9 2.13238 -0.00003 0.00005 -0.00045 -0.00040 2.13198 A10 2.08303 0.00005 -0.00001 0.00009 0.00008 2.08311 A11 2.11050 -0.00005 0.00007 -0.00043 -0.00036 2.11014 A12 2.08943 0.00001 -0.00005 0.00034 0.00030 2.08973 A13 2.14928 0.00003 -0.00002 0.00011 0.00009 2.14936 A14 2.07131 0.00002 -0.00004 0.00036 0.00032 2.07163 A15 2.06258 -0.00005 0.00006 -0.00046 -0.00040 2.06219 A16 2.08135 -0.00005 0.00002 -0.00013 -0.00011 2.08124 A17 2.10243 -0.00001 -0.00002 -0.00027 -0.00029 2.10213 A18 2.09939 0.00006 0.00000 0.00041 0.00041 2.09980 A19 2.10587 0.00001 0.00007 -0.00031 -0.00025 2.10563 A20 2.06091 0.00007 -0.00005 0.00038 0.00033 2.06124 A21 2.11613 -0.00008 -0.00003 -0.00005 -0.00008 2.11605 A22 1.97189 0.00020 -0.00004 0.00050 0.00046 1.97235 A23 2.03539 0.00053 0.00029 0.00075 0.00103 2.03643 A24 2.27578 -0.00074 -0.00026 -0.00123 -0.00149 2.27430 D1 0.00286 0.00003 0.00035 0.00194 0.00229 0.00515 D2 -3.12197 0.00006 0.00021 0.00330 0.00351 -3.11846 D3 2.20481 0.00002 0.00020 0.00281 0.00301 2.20781 D4 -0.92002 0.00005 0.00006 0.00417 0.00423 -0.91579 D5 -2.20082 -0.00008 0.00027 0.00041 0.00068 -2.20014 D6 0.95754 -0.00005 0.00013 0.00177 0.00190 0.95944 D7 0.01054 -0.00004 -0.00109 -0.00254 -0.00363 0.00691 D8 -3.10641 -0.00008 -0.00079 -0.00309 -0.00388 -3.11029 D9 -2.12945 0.00001 -0.00078 -0.00338 -0.00415 -2.13361 D10 1.03678 -0.00003 -0.00047 -0.00393 -0.00441 1.03238 D11 2.21899 0.00004 -0.00103 -0.00152 -0.00255 2.21644 D12 -0.89796 0.00000 -0.00073 -0.00207 -0.00280 -0.90076 D13 1.11530 -0.00007 0.00017 -0.00693 -0.00676 1.10855 D14 -2.01147 0.00006 0.00077 -0.00801 -0.00724 -2.01870 D15 -2.92643 -0.00012 -0.00005 -0.00603 -0.00609 -2.93252 D16 0.22998 0.00001 0.00054 -0.00711 -0.00657 0.22341 D17 -0.88858 -0.00005 0.00015 -0.00603 -0.00588 -0.89446 D18 2.26784 0.00008 0.00075 -0.00711 -0.00637 2.26147 D19 -0.02263 -0.00001 0.00030 -0.00069 -0.00038 -0.02302 D20 -3.14147 -0.00003 -0.00001 -0.00093 -0.00094 3.14078 D21 3.10127 -0.00004 0.00045 -0.00212 -0.00167 3.09961 D22 -0.01756 -0.00007 0.00014 -0.00236 -0.00222 -0.01978 D23 0.03116 -0.00000 -0.00029 -0.00010 -0.00038 0.03078 D24 -3.10497 -0.00007 -0.00010 -0.00263 -0.00273 -3.10771 D25 -3.13291 0.00002 0.00002 0.00013 0.00016 -3.13275 D26 0.01414 -0.00005 0.00021 -0.00240 -0.00219 0.01194 D27 -0.01771 -0.00001 -0.00045 -0.00051 -0.00097 -0.01868 D28 3.11723 0.00000 -0.00003 -0.00024 -0.00028 3.11696 D29 3.11845 0.00006 -0.00064 0.00201 0.00137 3.11983 D30 -0.02979 0.00007 -0.00021 0.00228 0.00207 -0.02772 D31 -0.00336 0.00003 0.00114 0.00187 0.00300 -0.00036 D32 3.11280 0.00007 0.00083 0.00244 0.00327 3.11607 D33 -3.13831 0.00002 0.00071 0.00160 0.00232 -3.13600 D34 -0.02215 0.00006 0.00040 0.00218 0.00258 -0.01957 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.016637 0.001800 NO RMS Displacement 0.003492 0.001200 NO Predicted change in Energy=-5.096142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164000 0.074899 0.076049 2 6 0 0.001778 -0.098919 1.533999 3 6 0 1.072658 -0.074859 2.364736 4 6 0 2.369726 0.092105 1.820798 5 6 0 2.608550 0.271591 0.455885 6 6 0 1.547814 0.267454 -0.417434 7 17 0 1.774951 0.516362 -2.073421 8 1 0 3.616458 0.417842 0.090195 9 1 0 3.222004 0.077844 2.492144 10 1 0 0.950705 -0.201712 3.432374 11 1 0 -1.006249 -0.262193 1.897019 12 7 0 -0.580943 -1.211104 -0.611877 13 8 0 -1.761989 -1.240443 -0.395610 14 8 0 0.114779 -1.971452 -1.226424 15 1 0 -0.478470 0.885634 -0.286511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477209 0.000000 3 C 2.467017 1.355540 0.000000 4 C 2.812414 2.392890 1.416379 0.000000 5 C 2.481690 2.845149 2.474410 1.397226 0.000000 6 C 1.481736 2.516456 2.843136 2.390810 1.373996 7 Cl 2.722181 4.066472 4.532107 3.962158 2.674358 8 H 3.469478 3.926516 3.447784 2.157646 1.082126 9 H 3.897295 3.364393 2.158527 1.085028 2.135465 10 H 3.458372 2.124819 1.082042 2.167285 3.439761 11 H 2.190672 1.083771 2.139090 3.395371 3.927921 12 N 1.637677 2.486222 3.589662 4.040137 3.675781 13 O 2.379500 2.852603 4.124721 4.874343 4.702436 14 O 2.426192 3.337527 4.172653 4.316088 3.752373 15 H 1.096134 2.124674 3.218331 3.630793 3.233867 6 7 8 9 10 6 C 0.000000 7 Cl 1.689922 0.000000 8 H 2.135320 2.842901 0.000000 9 H 3.362218 4.809432 2.457754 0.000000 10 H 3.923988 5.613269 4.319751 2.474062 0.000000 11 H 3.487185 4.909747 5.009639 4.283447 2.488100 12 N 2.599144 3.266571 4.556813 5.075306 4.440808 13 O 3.637173 4.290845 5.649213 5.909077 4.805324 14 O 2.778625 3.108503 4.438915 5.261388 5.053232 15 H 2.122525 2.899536 4.138741 4.697548 4.129766 11 12 13 14 15 11 H 0.000000 12 N 2.715856 0.000000 13 O 2.604662 1.201042 0.000000 14 O 3.732850 1.199927 2.178734 0.000000 15 H 2.522669 2.124305 2.485865 3.065668 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168459 -0.446055 -0.588703 2 6 0 -0.678313 -1.652160 -0.486548 3 6 0 -1.948902 -1.577316 -0.020190 4 6 0 -2.461218 -0.325902 0.401265 5 6 0 -1.729882 0.862467 0.329371 6 6 0 -0.442932 0.830672 -0.150853 7 17 0 0.474326 2.242771 -0.293860 8 1 0 -2.172843 1.798698 0.642828 9 1 0 -3.468464 -0.283713 0.802464 10 1 0 -2.567094 -2.462371 0.052823 11 1 0 -0.227814 -2.591641 -0.784855 12 7 0 1.547070 -0.799261 0.221643 13 8 0 2.166065 -1.700456 -0.275546 14 8 0 1.775845 -0.149778 1.204322 15 1 0 0.564630 -0.341615 -1.605389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532862 1.2761224 0.7389670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8240362007 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.77D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000415 -0.000492 -0.000921 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773940803 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040157 0.000624438 0.000398133 2 6 -0.000003750 -0.000036160 -0.000020009 3 6 -0.000008518 -0.000087018 -0.000003881 4 6 0.000026151 0.000059014 0.000002513 5 6 0.000007759 -0.000044966 -0.000012725 6 6 0.000078870 0.000027952 -0.000021758 7 17 0.000036626 0.000015636 -0.000003635 8 1 -0.000006771 -0.000034417 -0.000010120 9 1 0.000006259 0.000021809 0.000002861 10 1 -0.000010658 0.000000603 0.000005236 11 1 0.000000958 0.000013559 0.000002047 12 7 -0.000338825 -0.000203414 -0.000311232 13 8 0.000152058 -0.000008363 0.000077876 14 8 0.000021451 -0.000202732 -0.000045490 15 1 -0.000001767 -0.000145941 -0.000059815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624438 RMS 0.000143598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518425 RMS 0.000078870 Search for a local minimum. Step number 11 out of a maximum of 83 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 5 7 6 8 9 10 11 DE= -6.53D-06 DEPred=-5.10D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 9.4763D-01 6.5463D-02 Trust test= 1.28D+00 RLast= 2.18D-02 DXMaxT set to 5.63D-01 ITU= 1 1 1 1 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00223 0.00681 0.01348 0.01576 0.01621 Eigenvalues --- 0.02629 0.02676 0.02880 0.03039 0.04301 Eigenvalues --- 0.04697 0.07075 0.07612 0.12864 0.15811 Eigenvalues --- 0.15999 0.16084 0.16612 0.17657 0.20172 Eigenvalues --- 0.22079 0.22559 0.23578 0.24857 0.25860 Eigenvalues --- 0.28772 0.30700 0.31947 0.32975 0.33224 Eigenvalues --- 0.33238 0.33281 0.33411 0.38029 0.49494 Eigenvalues --- 0.54192 0.57176 0.91616 0.93938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-4.53845986D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68372 -0.45002 -0.23370 Iteration 1 RMS(Cart)= 0.00269928 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79152 -0.00001 -0.00109 0.00019 -0.00090 2.79062 R2 2.80008 0.00012 -0.00031 0.00030 -0.00001 2.80006 R3 3.09476 0.00052 0.00397 0.00150 0.00547 3.10023 R4 2.07139 -0.00009 0.00054 -0.00061 -0.00006 2.07133 R5 2.56160 0.00001 0.00044 -0.00004 0.00040 2.56200 R6 2.04803 -0.00000 -0.00008 0.00002 -0.00007 2.04796 R7 2.67657 0.00004 -0.00113 0.00060 -0.00053 2.67604 R8 2.04476 0.00001 -0.00003 0.00001 -0.00001 2.04475 R9 2.64037 0.00000 0.00020 0.00011 0.00031 2.64068 R10 2.05041 0.00001 -0.00002 0.00001 -0.00001 2.05040 R11 2.59648 -0.00001 0.00060 -0.00048 0.00012 2.59659 R12 2.04492 -0.00001 -0.00004 -0.00002 -0.00006 2.04486 R13 3.19349 0.00001 -0.00027 0.00026 -0.00002 3.19347 R14 2.26964 -0.00014 -0.00041 -0.00011 -0.00052 2.26912 R15 2.26753 0.00016 -0.00044 0.00020 -0.00024 2.26729 A1 2.03370 -0.00002 0.00057 -0.00014 0.00043 2.03413 A2 1.84651 -0.00004 0.00085 -0.00123 -0.00038 1.84613 A3 1.92742 0.00005 -0.00017 0.00123 0.00106 1.92848 A4 1.96813 0.00003 0.00002 -0.00014 -0.00012 1.96801 A5 1.91890 0.00002 0.00032 0.00074 0.00106 1.91996 A6 1.74695 -0.00005 -0.00195 -0.00057 -0.00251 1.74444 A7 2.11298 0.00001 -0.00023 0.00012 -0.00011 2.11287 A8 2.03808 -0.00000 0.00069 -0.00027 0.00042 2.03850 A9 2.13198 -0.00001 -0.00048 0.00017 -0.00031 2.13167 A10 2.08311 0.00001 0.00011 -0.00008 0.00003 2.08314 A11 2.11014 -0.00001 -0.00053 0.00019 -0.00033 2.10980 A12 2.08973 0.00000 0.00040 -0.00009 0.00031 2.09004 A13 2.14936 -0.00001 0.00015 -0.00016 -0.00001 2.14935 A14 2.07163 0.00001 0.00038 -0.00007 0.00031 2.07194 A15 2.06219 -0.00000 -0.00052 0.00023 -0.00030 2.06189 A16 2.08124 0.00001 -0.00016 0.00019 0.00002 2.08125 A17 2.10213 0.00000 -0.00011 -0.00002 -0.00013 2.10200 A18 2.09980 -0.00002 0.00027 -0.00016 0.00012 2.09991 A19 2.10563 -0.00001 -0.00044 0.00011 -0.00034 2.10528 A20 2.06124 0.00006 0.00042 0.00006 0.00048 2.06172 A21 2.11605 -0.00005 0.00006 -0.00018 -0.00012 2.11593 A22 1.97235 -0.00015 0.00049 -0.00140 -0.00092 1.97143 A23 2.03643 0.00019 -0.00048 0.00102 0.00053 2.03696 A24 2.27430 -0.00005 0.00005 0.00034 0.00039 2.27468 D1 0.00515 0.00002 0.00011 0.00012 0.00023 0.00538 D2 -3.11846 0.00001 0.00153 -0.00090 0.00063 -3.11783 D3 2.20781 0.00001 0.00123 -0.00117 0.00007 2.20788 D4 -0.91579 0.00001 0.00265 -0.00219 0.00047 -0.91533 D5 -2.20014 -0.00004 -0.00066 -0.00190 -0.00256 -2.20269 D6 0.95944 -0.00005 0.00076 -0.00291 -0.00215 0.95729 D7 0.00691 -0.00002 0.00203 -0.00106 0.00097 0.00788 D8 -3.11029 -0.00003 0.00061 -0.00036 0.00025 -3.11004 D9 -2.13361 0.00003 0.00038 0.00087 0.00125 -2.13236 D10 1.03238 0.00002 -0.00104 0.00156 0.00052 1.03290 D11 2.21644 0.00006 0.00255 0.00119 0.00374 2.22018 D12 -0.90076 0.00005 0.00113 0.00189 0.00302 -0.89774 D13 1.10855 -0.00005 -0.00532 -0.00208 -0.00740 1.10115 D14 -2.01870 0.00007 -0.00814 0.00087 -0.00726 -2.02597 D15 -2.93252 -0.00008 -0.00394 -0.00328 -0.00722 -2.93974 D16 0.22341 0.00004 -0.00675 -0.00033 -0.00708 0.21632 D17 -0.89446 -0.00007 -0.00465 -0.00279 -0.00744 -0.90190 D18 2.26147 0.00005 -0.00746 0.00016 -0.00730 2.25417 D19 -0.02302 0.00001 -0.00152 0.00112 -0.00040 -0.02341 D20 3.14078 -0.00001 -0.00061 0.00007 -0.00055 3.14023 D21 3.09961 0.00001 -0.00301 0.00219 -0.00081 3.09879 D22 -0.01978 -0.00001 -0.00209 0.00113 -0.00096 -0.02074 D23 0.03078 -0.00003 0.00093 -0.00156 -0.00064 0.03014 D24 -3.10771 -0.00001 -0.00145 0.00063 -0.00082 -3.10853 D25 -3.13275 -0.00002 0.00002 -0.00051 -0.00050 -3.13325 D26 0.01194 0.00000 -0.00236 0.00168 -0.00068 0.01127 D27 -0.01868 0.00003 0.00123 0.00062 0.00184 -0.01684 D28 3.11696 0.00003 -0.00006 0.00147 0.00141 3.11837 D29 3.11983 0.00001 0.00359 -0.00157 0.00202 3.12185 D30 -0.02772 0.00002 0.00231 -0.00072 0.00159 -0.02614 D31 -0.00036 -0.00001 -0.00267 0.00071 -0.00196 -0.00231 D32 3.11607 0.00001 -0.00120 -0.00001 -0.00121 3.11487 D33 -3.13600 -0.00001 -0.00138 -0.00014 -0.00152 -3.13752 D34 -0.01957 0.00000 0.00009 -0.00086 -0.00077 -0.02034 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.013413 0.001800 NO RMS Displacement 0.002699 0.001200 NO Predicted change in Energy=-2.270222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164595 0.075943 0.076327 2 6 0 0.001841 -0.097990 1.533721 3 6 0 1.072659 -0.074104 2.364888 4 6 0 2.369693 0.092303 1.821430 5 6 0 2.609075 0.270726 0.456309 6 6 0 1.548424 0.268177 -0.417217 7 17 0 1.776296 0.517623 -2.073013 8 1 0 3.617286 0.415302 0.090887 9 1 0 3.221897 0.078714 2.492877 10 1 0 0.949992 -0.200603 3.432478 11 1 0 -1.006105 -0.261623 1.896699 12 7 0 -0.581750 -1.212337 -0.612710 13 8 0 -1.761114 -1.244910 -0.389365 14 8 0 0.112167 -1.969033 -1.233522 15 1 0 -0.479185 0.884859 -0.287867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476733 0.000000 3 C 2.466700 1.355751 0.000000 4 C 2.812136 2.392846 1.416098 0.000000 5 C 2.481494 2.845073 2.474299 1.397389 0.000000 6 C 1.481729 2.516377 2.843170 2.391016 1.374058 7 Cl 2.722558 4.066472 4.532131 3.962285 2.674313 8 H 3.469359 3.926408 3.447567 2.157683 1.082092 9 H 3.897027 3.364516 2.158462 1.085024 2.135423 10 H 3.457901 2.124805 1.082034 2.167215 3.439810 11 H 2.190489 1.083736 2.139071 3.395135 3.927804 12 N 1.640570 2.487873 3.591481 4.042047 3.677451 13 O 2.381150 2.849859 4.121524 4.872301 4.702220 14 O 2.429069 3.342246 4.178738 4.321835 3.755875 15 H 1.096100 2.124985 3.219463 3.632271 3.235477 6 7 8 9 10 6 C 0.000000 7 Cl 1.689914 0.000000 8 H 2.135417 2.842917 0.000000 9 H 3.362299 4.809340 2.457474 0.000000 10 H 3.924032 5.613293 4.319725 2.474353 0.000000 11 H 3.487192 4.909948 5.009483 4.283370 2.487701 12 N 2.601496 3.268888 4.558087 5.077324 4.442227 13 O 3.639127 4.295865 5.649259 5.906750 4.800745 14 O 2.781060 3.107656 4.441280 5.267802 5.059728 15 H 2.123258 2.899793 4.140654 4.698981 4.130586 11 12 13 14 15 11 H 0.000000 12 N 2.716811 0.000000 13 O 2.600572 1.200767 0.000000 14 O 3.736852 1.199799 2.178563 0.000000 15 H 2.522775 2.124682 2.487883 3.064092 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168534 -0.445196 -0.589452 2 6 0 -0.674136 -1.653560 -0.486969 3 6 0 -1.944811 -1.582596 -0.019627 4 6 0 -2.460360 -0.333140 0.402753 5 6 0 -1.732157 0.857390 0.331662 6 6 0 -0.445884 0.829794 -0.150805 7 17 0 0.466668 2.244863 -0.294464 8 1 0 -2.177270 1.791887 0.647122 9 1 0 -3.467695 -0.293628 0.803990 10 1 0 -2.560179 -2.469631 0.053092 11 1 0 -0.221195 -2.591822 -0.785288 12 7 0 1.551059 -0.795476 0.221349 13 8 0 2.167268 -1.699999 -0.272579 14 8 0 1.782998 -0.140942 1.199770 15 1 0 0.566319 -0.339782 -1.605371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3524726 1.2758370 0.7383382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.7092444979 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.77D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000199 -0.000416 -0.001364 Ang= 0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773944015 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008878 0.000483738 0.000053859 2 6 0.000134053 -0.000066646 0.000113432 3 6 -0.000235342 -0.000073628 -0.000018975 4 6 0.000196820 0.000103482 -0.000159077 5 6 -0.000070959 -0.000054338 0.000088881 6 6 -0.000004892 -0.000073969 0.000115850 7 17 -0.000001563 0.000021671 -0.000027188 8 1 0.000003167 0.000011480 -0.000022581 9 1 -0.000006761 -0.000022991 0.000017744 10 1 0.000015161 -0.000007159 0.000011714 11 1 -0.000018309 0.000038013 -0.000010490 12 7 -0.000070304 -0.000321519 -0.000208849 13 8 0.000008742 0.000063918 0.000056501 14 8 0.000006132 0.000023154 0.000035277 15 1 0.000035176 -0.000125206 -0.000046096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483738 RMS 0.000118152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258996 RMS 0.000049406 Search for a local minimum. Step number 12 out of a maximum of 83 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 5 7 6 8 9 10 11 12 DE= -3.21D-06 DEPred=-2.27D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 9.4763D-01 6.1718D-02 Trust test= 1.41D+00 RLast= 2.06D-02 DXMaxT set to 5.63D-01 ITU= 1 1 1 1 1 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00219 0.00617 0.01401 0.01578 0.01623 Eigenvalues --- 0.02488 0.02688 0.02870 0.02967 0.03612 Eigenvalues --- 0.04848 0.07121 0.07680 0.11104 0.15808 Eigenvalues --- 0.15999 0.16092 0.16354 0.17753 0.20117 Eigenvalues --- 0.22091 0.22650 0.23691 0.24821 0.25738 Eigenvalues --- 0.29077 0.30409 0.31764 0.33050 0.33225 Eigenvalues --- 0.33237 0.33360 0.36067 0.38141 0.49631 Eigenvalues --- 0.54195 0.59817 0.91352 0.94887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-2.67262025D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43254 -0.31389 0.00475 -0.12339 Iteration 1 RMS(Cart)= 0.00198362 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79062 0.00005 -0.00071 0.00014 -0.00057 2.79006 R2 2.80006 -0.00006 -0.00025 -0.00026 -0.00052 2.79955 R3 3.10023 0.00026 0.00333 0.00168 0.00501 3.10524 R4 2.07133 -0.00010 0.00020 -0.00047 -0.00027 2.07106 R5 2.56200 -0.00009 0.00028 -0.00012 0.00016 2.56216 R6 2.04796 0.00001 -0.00004 -0.00002 -0.00006 2.04791 R7 2.67604 0.00016 -0.00064 0.00051 -0.00013 2.67591 R8 2.04475 0.00001 0.00001 -0.00001 -0.00001 2.04474 R9 2.64068 -0.00011 0.00014 -0.00008 0.00006 2.64074 R10 2.05040 0.00001 0.00000 -0.00001 -0.00001 2.05039 R11 2.59659 -0.00004 0.00038 -0.00042 -0.00004 2.59656 R12 2.04486 0.00001 -0.00003 0.00001 -0.00002 2.04484 R13 3.19347 0.00003 -0.00008 0.00010 0.00001 3.19349 R14 2.26912 0.00000 -0.00028 -0.00012 -0.00040 2.26872 R15 2.26729 -0.00003 -0.00023 -0.00010 -0.00033 2.26696 A1 2.03413 -0.00003 0.00040 -0.00022 0.00018 2.03431 A2 1.84613 -0.00001 0.00030 -0.00103 -0.00073 1.84540 A3 1.92848 0.00006 0.00038 0.00145 0.00183 1.93031 A4 1.96801 -0.00000 -0.00014 -0.00064 -0.00078 1.96724 A5 1.91996 0.00001 0.00039 0.00089 0.00128 1.92124 A6 1.74444 -0.00002 -0.00163 -0.00052 -0.00216 1.74228 A7 2.11287 0.00001 -0.00014 0.00010 -0.00004 2.11283 A8 2.03850 -0.00002 0.00042 -0.00024 0.00018 2.03868 A9 2.13167 0.00002 -0.00029 0.00013 -0.00016 2.13150 A10 2.08314 -0.00000 0.00005 -0.00003 0.00002 2.08315 A11 2.10980 0.00002 -0.00033 0.00022 -0.00011 2.10969 A12 2.09004 -0.00001 0.00027 -0.00017 0.00010 2.09014 A13 2.14935 -0.00003 0.00006 -0.00022 -0.00016 2.14919 A14 2.07194 -0.00001 0.00025 -0.00008 0.00018 2.07211 A15 2.06189 0.00004 -0.00031 0.00029 -0.00001 2.06188 A16 2.08125 0.00001 -0.00005 0.00006 -0.00000 2.08125 A17 2.10200 0.00001 -0.00005 0.00002 -0.00003 2.10197 A18 2.09991 -0.00003 0.00010 -0.00007 0.00002 2.09994 A19 2.10528 0.00004 -0.00032 0.00034 0.00001 2.10529 A20 2.06172 -0.00003 0.00035 -0.00027 0.00008 2.06181 A21 2.11593 -0.00001 -0.00000 -0.00008 -0.00008 2.11585 A22 1.97143 -0.00011 -0.00025 -0.00053 -0.00079 1.97065 A23 2.03696 0.00003 -0.00028 0.00057 0.00029 2.03725 A24 2.27468 0.00008 0.00055 -0.00005 0.00050 2.27519 D1 0.00538 0.00001 -0.00040 -0.00076 -0.00115 0.00422 D2 -3.11783 0.00001 0.00023 -0.00043 -0.00020 -3.11803 D3 2.20788 -0.00003 -0.00005 -0.00262 -0.00266 2.20521 D4 -0.91533 -0.00003 0.00058 -0.00229 -0.00171 -0.91703 D5 -2.20269 -0.00003 -0.00162 -0.00311 -0.00473 -2.20743 D6 0.95729 -0.00003 -0.00099 -0.00279 -0.00378 0.95351 D7 0.00788 -0.00002 0.00237 -0.00060 0.00177 0.00965 D8 -3.11004 -0.00002 0.00137 -0.00030 0.00107 -3.10897 D9 -2.13236 0.00002 0.00175 0.00156 0.00331 -2.12905 D10 1.03290 0.00003 0.00074 0.00186 0.00261 1.03551 D11 2.22018 0.00004 0.00358 0.00203 0.00561 2.22579 D12 -0.89774 0.00005 0.00258 0.00232 0.00490 -0.89284 D13 1.10115 0.00002 -0.00438 0.00114 -0.00324 1.09791 D14 -2.02597 0.00005 -0.00568 0.00191 -0.00377 -2.02974 D15 -2.93974 -0.00003 -0.00373 -0.00038 -0.00410 -2.94385 D16 0.21632 -0.00000 -0.00503 0.00040 -0.00464 0.21168 D17 -0.90190 -0.00003 -0.00425 0.00010 -0.00414 -0.90604 D18 2.25417 -0.00000 -0.00556 0.00087 -0.00468 2.24949 D19 -0.02341 0.00001 -0.00088 0.00136 0.00048 -0.02293 D20 3.14023 0.00000 -0.00033 0.00047 0.00014 3.14037 D21 3.09879 0.00001 -0.00153 0.00101 -0.00052 3.09827 D22 -0.02074 0.00001 -0.00098 0.00012 -0.00087 -0.02161 D23 0.03014 -0.00002 0.00031 -0.00067 -0.00036 0.02978 D24 -3.10853 0.00000 -0.00045 -0.00048 -0.00094 -3.10946 D25 -3.13325 -0.00001 -0.00025 0.00022 -0.00002 -3.13328 D26 0.01127 0.00001 -0.00101 0.00040 -0.00060 0.01066 D27 -0.01684 0.00001 0.00168 -0.00070 0.00098 -0.01585 D28 3.11837 0.00001 0.00064 -0.00061 0.00003 3.11840 D29 3.12185 -0.00001 0.00244 -0.00088 0.00156 3.12341 D30 -0.02614 -0.00001 0.00140 -0.00079 0.00061 -0.02553 D31 -0.00231 0.00001 -0.00298 0.00129 -0.00169 -0.00400 D32 3.11487 0.00001 -0.00195 0.00098 -0.00096 3.11390 D33 -3.13752 0.00001 -0.00195 0.00120 -0.00075 -3.13827 D34 -0.02034 0.00000 -0.00091 0.00089 -0.00002 -0.02036 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007355 0.001800 NO RMS Displacement 0.001984 0.001200 NO Predicted change in Energy=-1.317734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164722 0.077800 0.076541 2 6 0 0.001651 -0.096018 1.533611 3 6 0 1.072547 -0.073806 2.364861 4 6 0 2.369735 0.091318 1.821554 5 6 0 2.609193 0.269696 0.456408 6 6 0 1.548371 0.269530 -0.416883 7 17 0 1.776367 0.520425 -2.072449 8 1 0 3.617527 0.413250 0.090953 9 1 0 3.221945 0.077301 2.492976 10 1 0 0.949558 -0.200374 3.432402 11 1 0 -1.006351 -0.259115 1.896584 12 7 0 -0.581385 -1.213959 -0.612563 13 8 0 -1.759811 -1.248802 -0.385779 14 8 0 0.112348 -1.968303 -1.236096 15 1 0 -0.480644 0.884105 -0.290198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476434 0.000000 3 C 2.466483 1.355835 0.000000 4 C 2.811999 2.392871 1.416031 0.000000 5 C 2.481242 2.844888 2.474159 1.397420 0.000000 6 C 1.481456 2.516027 2.842953 2.391024 1.374038 7 Cl 2.722402 4.066114 4.531908 3.962256 2.674244 8 H 3.469092 3.926217 3.447434 2.157685 1.082083 9 H 3.896893 3.364627 2.158508 1.085019 2.135436 10 H 3.457622 2.124812 1.082030 2.167215 3.439752 11 H 2.190315 1.083706 2.139028 3.395054 3.927583 12 N 1.643222 2.489133 3.591725 4.042002 3.677461 13 O 2.382738 2.848809 4.119331 4.870461 4.701416 14 O 2.431521 3.344993 4.180668 4.322853 3.755987 15 H 1.095958 2.125918 3.221697 3.634923 3.237593 6 7 8 9 10 6 C 0.000000 7 Cl 1.689920 0.000000 8 H 2.135406 2.842827 0.000000 9 H 3.362303 4.809278 2.457450 0.000000 10 H 3.923822 5.613069 4.319708 2.474544 0.000000 11 H 3.486861 4.909626 5.009254 4.283380 2.487522 12 N 2.602862 3.270833 4.557807 5.077110 4.442171 13 O 3.640106 4.298788 5.648492 5.904547 4.797748 14 O 2.782296 3.108410 4.440623 5.268782 5.061755 15 H 2.123829 2.898754 4.142702 4.701718 4.132714 11 12 13 14 15 11 H 0.000000 12 N 2.718114 0.000000 13 O 2.599300 1.200555 0.000000 14 O 3.739853 1.199623 2.178463 0.000000 15 H 2.522962 2.125074 2.488916 3.063102 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168718 -0.443987 -0.591193 2 6 0 -0.671125 -1.654018 -0.489481 3 6 0 -1.941290 -1.586421 -0.020011 4 6 0 -2.458906 -0.338694 0.404720 5 6 0 -1.733108 0.853377 0.334260 6 6 0 -0.447833 0.829116 -0.150981 7 17 0 0.461136 2.246436 -0.295234 8 1 0 -2.179651 1.786556 0.651561 9 1 0 -3.465990 -0.301575 0.806800 10 1 0 -2.554606 -2.474910 0.052240 11 1 0 -0.216597 -2.591034 -0.789184 12 7 0 1.553329 -0.792964 0.221979 13 8 0 2.168898 -1.698499 -0.270378 14 8 0 1.785602 -0.136124 1.198557 15 1 0 0.569499 -0.336962 -1.605610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3515961 1.2758434 0.7382195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.6441712011 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.77D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000002 -0.000177 -0.001005 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773945805 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031709 0.000309775 -0.000108600 2 6 0.000150002 -0.000104890 0.000129289 3 6 -0.000281278 -0.000054495 -0.000018706 4 6 0.000213366 0.000144523 -0.000192366 5 6 -0.000047251 -0.000023662 0.000135430 6 6 -0.000027494 -0.000104502 0.000137779 7 17 -0.000010963 0.000022966 -0.000070543 8 1 0.000007196 0.000014303 -0.000024571 9 1 -0.000010688 -0.000062052 0.000020522 10 1 0.000023989 -0.000013238 0.000012767 11 1 -0.000031735 0.000058713 -0.000001372 12 7 0.000021157 -0.000329665 -0.000161879 13 8 -0.000040451 0.000092372 0.000060992 14 8 0.000021466 0.000131885 0.000089618 15 1 0.000044392 -0.000082033 -0.000008360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329665 RMS 0.000115156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184114 RMS 0.000049003 Search for a local minimum. Step number 13 out of a maximum of 83 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 5 7 6 8 9 10 11 12 13 DE= -1.79D-06 DEPred=-1.32D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 9.4763D-01 4.9882D-02 Trust test= 1.36D+00 RLast= 1.66D-02 DXMaxT set to 5.63D-01 ITU= 1 1 1 1 1 1 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00219 0.00459 0.01414 0.01584 0.01628 Eigenvalues --- 0.02448 0.02709 0.02811 0.02975 0.03387 Eigenvalues --- 0.04929 0.07092 0.07762 0.10357 0.15774 Eigenvalues --- 0.15999 0.16085 0.16169 0.17749 0.20090 Eigenvalues --- 0.22079 0.22643 0.23571 0.24836 0.25921 Eigenvalues --- 0.29189 0.30156 0.31692 0.33054 0.33226 Eigenvalues --- 0.33237 0.33351 0.35548 0.41437 0.49559 Eigenvalues --- 0.54207 0.58305 0.91635 0.96954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.84180527D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53566 -2.00000 0.09819 0.26590 0.10025 Iteration 1 RMS(Cart)= 0.00348347 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79006 0.00007 0.00010 -0.00034 -0.00024 2.78982 R2 2.79955 -0.00007 -0.00068 0.00001 -0.00067 2.79888 R3 3.10524 0.00009 0.00312 0.00226 0.00537 3.11061 R4 2.07106 -0.00008 -0.00063 -0.00001 -0.00064 2.07042 R5 2.56216 -0.00011 -0.00017 0.00001 -0.00016 2.56200 R6 2.04791 0.00002 -0.00001 0.00004 0.00003 2.04794 R7 2.67591 0.00018 0.00060 -0.00017 0.00043 2.67634 R8 2.04474 0.00001 0.00002 0.00000 0.00002 2.04476 R9 2.64074 -0.00012 -0.00017 -0.00010 -0.00027 2.64047 R10 2.05039 0.00001 -0.00000 -0.00001 -0.00001 2.05038 R11 2.59656 -0.00001 -0.00036 0.00036 -0.00001 2.59655 R12 2.04484 0.00002 0.00003 0.00001 0.00004 2.04488 R13 3.19349 0.00007 0.00016 0.00025 0.00041 3.19389 R14 2.26872 0.00005 -0.00015 -0.00020 -0.00035 2.26837 R15 2.26696 -0.00012 -0.00018 -0.00039 -0.00057 2.26639 A1 2.03431 -0.00001 -0.00020 0.00012 -0.00009 2.03422 A2 1.84540 -0.00002 -0.00131 -0.00049 -0.00180 1.84360 A3 1.93031 0.00004 0.00240 0.00043 0.00282 1.93312 A4 1.96724 -0.00001 -0.00117 -0.00056 -0.00173 1.96550 A5 1.92124 0.00000 0.00126 0.00073 0.00198 1.92322 A6 1.74228 0.00002 -0.00117 -0.00034 -0.00150 1.74078 A7 2.11283 -0.00000 0.00010 -0.00011 -0.00000 2.11283 A8 2.03868 -0.00001 -0.00025 0.00030 0.00005 2.03873 A9 2.13150 0.00002 0.00013 -0.00019 -0.00006 2.13144 A10 2.08315 -0.00000 -0.00004 0.00013 0.00009 2.08324 A11 2.10969 0.00003 0.00024 -0.00011 0.00012 2.10981 A12 2.09014 -0.00002 -0.00018 -0.00002 -0.00020 2.08994 A13 2.14919 -0.00002 -0.00032 0.00009 -0.00022 2.14897 A14 2.07211 -0.00002 -0.00005 -0.00005 -0.00011 2.07200 A15 2.06188 0.00004 0.00037 -0.00004 0.00033 2.06221 A16 2.08125 0.00000 0.00007 -0.00022 -0.00014 2.08111 A17 2.10197 0.00002 0.00009 0.00015 0.00024 2.10221 A18 2.09994 -0.00002 -0.00016 0.00007 -0.00009 2.09985 A19 2.10529 0.00004 0.00038 -0.00001 0.00037 2.10566 A20 2.06181 -0.00005 -0.00030 -0.00003 -0.00033 2.06148 A21 2.11585 0.00001 -0.00008 0.00006 -0.00002 2.11583 A22 1.97065 -0.00008 -0.00102 0.00009 -0.00093 1.96972 A23 2.03725 -0.00009 0.00033 -0.00057 -0.00023 2.03702 A24 2.27519 0.00016 0.00068 0.00049 0.00117 2.27635 D1 0.00422 0.00001 -0.00209 -0.00100 -0.00310 0.00113 D2 -3.11803 0.00000 -0.00151 -0.00085 -0.00236 -3.12038 D3 2.20521 -0.00004 -0.00487 -0.00206 -0.00693 2.19828 D4 -0.91703 -0.00005 -0.00429 -0.00190 -0.00619 -0.92323 D5 -2.20743 -0.00001 -0.00585 -0.00251 -0.00836 -2.21579 D6 0.95351 -0.00002 -0.00527 -0.00236 -0.00762 0.94589 D7 0.00965 -0.00003 0.00166 0.00094 0.00260 0.01225 D8 -3.10897 -0.00002 0.00154 -0.00014 0.00140 -3.10758 D9 -2.12905 0.00003 0.00464 0.00200 0.00664 -2.12241 D10 1.03551 0.00004 0.00453 0.00091 0.00544 1.04094 D11 2.22579 0.00001 0.00597 0.00229 0.00826 2.23404 D12 -0.89284 0.00003 0.00585 0.00121 0.00706 -0.88578 D13 1.09791 0.00003 0.00124 -0.00013 0.00111 1.09902 D14 -2.02974 0.00003 0.00160 -0.00094 0.00066 -2.02908 D15 -2.94385 -0.00001 -0.00082 -0.00074 -0.00155 -2.94540 D16 0.21168 -0.00001 -0.00046 -0.00154 -0.00200 0.20968 D17 -0.90604 -0.00001 -0.00049 -0.00031 -0.00079 -0.90684 D18 2.24949 -0.00000 -0.00013 -0.00111 -0.00124 2.24825 D19 -0.02293 0.00001 0.00160 0.00041 0.00201 -0.02093 D20 3.14037 0.00001 0.00079 0.00063 0.00143 -3.14139 D21 3.09827 0.00002 0.00098 0.00025 0.00123 3.09950 D22 -0.02161 0.00002 0.00018 0.00047 0.00065 -0.02096 D23 0.02978 -0.00002 -0.00063 0.00032 -0.00031 0.02947 D24 -3.10946 0.00002 -0.00024 0.00047 0.00023 -3.10923 D25 -3.13328 -0.00002 0.00018 0.00009 0.00027 -3.13300 D26 0.01066 0.00002 0.00056 0.00025 0.00081 0.01147 D27 -0.01585 0.00000 0.00020 -0.00037 -0.00018 -0.01603 D28 3.11840 0.00001 -0.00055 0.00068 0.00012 3.11852 D29 3.12341 -0.00004 -0.00019 -0.00053 -0.00072 3.12269 D30 -0.02553 -0.00002 -0.00094 0.00052 -0.00042 -0.02594 D31 -0.00400 0.00002 -0.00076 -0.00029 -0.00105 -0.00505 D32 3.11390 0.00001 -0.00064 0.00083 0.00019 3.11409 D33 -3.13827 0.00001 -0.00001 -0.00133 -0.00135 -3.13962 D34 -0.02036 -0.00000 0.00010 -0.00022 -0.00011 -0.02047 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011774 0.001800 NO RMS Displacement 0.003485 0.001200 NO Predicted change in Energy=-4.598032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164090 0.081354 0.076523 2 6 0 0.000890 -0.092431 1.533454 3 6 0 1.072054 -0.074237 2.364320 4 6 0 2.369675 0.089081 1.820910 5 6 0 2.608870 0.269218 0.456095 6 6 0 1.547557 0.272489 -0.416587 7 17 0 1.775184 0.525411 -2.072116 8 1 0 3.617279 0.411184 0.090168 9 1 0 3.221966 0.071603 2.492141 10 1 0 0.949229 -0.202079 3.431739 11 1 0 -1.007468 -0.252884 1.896664 12 7 0 -0.579300 -1.216442 -0.610959 13 8 0 -1.757459 -1.253147 -0.384061 14 8 0 0.116833 -1.969716 -1.232528 15 1 0 -0.483630 0.883644 -0.293841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476307 0.000000 3 C 2.466298 1.355752 0.000000 4 C 2.812037 2.393056 1.416258 0.000000 5 C 2.481193 2.844829 2.474083 1.397277 0.000000 6 C 1.481104 2.515552 2.842493 2.390797 1.374035 7 Cl 2.722032 4.065708 4.531659 3.962254 2.674419 8 H 3.468932 3.926191 3.447546 2.157716 1.082103 9 H 3.896910 3.364716 2.158640 1.085014 2.135514 10 H 3.457493 2.124820 1.082041 2.167304 3.439620 11 H 2.190246 1.083722 2.138932 3.395257 3.927560 12 N 1.646067 2.489684 3.589414 4.039162 3.675625 13 O 2.384403 2.848844 4.116986 4.867926 4.699817 14 O 2.433668 3.344891 4.176435 4.317109 3.751603 15 H 1.095618 2.127555 3.225448 3.639348 3.240907 6 7 8 9 10 6 C 0.000000 7 Cl 1.690136 0.000000 8 H 2.135366 2.842857 0.000000 9 H 3.362246 4.809528 2.457857 0.000000 10 H 3.923369 5.612830 4.319801 2.474485 0.000000 11 H 3.486445 4.909186 5.009261 4.283455 2.487509 12 N 2.603500 3.273015 4.555439 5.073255 4.439453 13 O 3.640295 4.300275 5.646476 5.901031 4.794917 14 O 2.782124 3.111381 4.435238 5.261368 5.056957 15 H 2.124687 2.897038 4.145858 4.706649 4.136645 11 12 13 14 15 11 H 0.000000 12 N 2.720284 0.000000 13 O 2.600907 1.200370 0.000000 14 O 3.742113 1.199322 2.178609 0.000000 15 H 2.522780 2.126047 2.489308 3.063226 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169426 -0.441989 -0.594959 2 6 0 -0.667938 -1.653738 -0.495113 3 6 0 -1.936642 -1.590090 -0.021401 4 6 0 -2.456069 -0.344262 0.407428 5 6 0 -1.733182 0.849417 0.337068 6 6 0 -0.449271 0.828682 -0.151925 7 17 0 0.456519 2.248306 -0.296048 8 1 0 -2.180568 1.781126 0.657550 9 1 0 -3.461855 -0.310569 0.813034 10 1 0 -2.547859 -2.480045 0.050756 11 1 0 -0.212562 -2.588987 -0.799078 12 7 0 1.554104 -0.791052 0.223793 13 8 0 2.171579 -1.695064 -0.268521 14 8 0 1.782213 -0.135058 1.201551 15 1 0 0.575013 -0.332513 -1.606835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3500376 1.2765653 0.7387207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.6161344033 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.78D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000267 0.000129 -0.000935 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773947710 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031496 0.000077287 -0.000090518 2 6 0.000026260 -0.000044266 0.000028024 3 6 -0.000077949 0.000000176 0.000013683 4 6 0.000048511 0.000032072 -0.000058001 5 6 -0.000000688 -0.000025483 0.000030043 6 6 -0.000035888 -0.000033074 0.000049328 7 17 -0.000013390 0.000001863 -0.000021001 8 1 -0.000001421 0.000027538 -0.000001638 9 1 -0.000005280 -0.000028975 0.000010386 10 1 0.000015195 -0.000001159 0.000003817 11 1 -0.000005692 0.000023134 0.000005106 12 7 -0.000009875 -0.000113111 -0.000027388 13 8 0.000003255 0.000028892 0.000000139 14 8 0.000010926 0.000062939 0.000044022 15 1 0.000014537 -0.000007832 0.000013997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113111 RMS 0.000037162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062025 RMS 0.000018904 Search for a local minimum. Step number 14 out of a maximum of 83 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 5 7 6 8 9 10 11 12 13 14 DE= -1.91D-06 DEPred=-4.60D-07 R= 4.14D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 9.4763D-01 6.7522D-02 Trust test= 4.14D+00 RLast= 2.25D-02 DXMaxT set to 5.63D-01 ITU= 1 1 1 1 1 1 1 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00266 0.00297 0.01288 0.01592 0.01630 Eigenvalues --- 0.02602 0.02726 0.02754 0.03009 0.03127 Eigenvalues --- 0.04733 0.07127 0.07845 0.09839 0.15715 Eigenvalues --- 0.15904 0.16000 0.16174 0.17677 0.20195 Eigenvalues --- 0.22089 0.22654 0.23592 0.24856 0.26439 Eigenvalues --- 0.28980 0.30142 0.31684 0.33063 0.33225 Eigenvalues --- 0.33238 0.33344 0.34663 0.40928 0.48996 Eigenvalues --- 0.54155 0.55188 0.91601 0.95668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-5.21701512D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19158 0.65731 -1.64628 0.69568 0.06316 RFO-DIIS coefs: 0.03854 Iteration 1 RMS(Cart)= 0.00221637 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78982 0.00003 0.00036 -0.00027 0.00009 2.78991 R2 2.79888 -0.00006 -0.00050 0.00013 -0.00037 2.79852 R3 3.11061 0.00001 0.00032 0.00108 0.00140 3.11202 R4 2.07042 -0.00002 -0.00039 0.00013 -0.00026 2.07016 R5 2.56200 -0.00002 -0.00028 0.00017 -0.00012 2.56188 R6 2.04794 0.00000 0.00002 -0.00000 0.00002 2.04796 R7 2.67634 0.00005 0.00058 -0.00030 0.00028 2.67662 R8 2.04476 0.00000 0.00001 -0.00001 0.00000 2.04476 R9 2.64047 -0.00003 -0.00028 0.00013 -0.00014 2.64033 R10 2.05038 0.00000 -0.00000 0.00000 -0.00000 2.05038 R11 2.59655 0.00000 -0.00023 0.00024 0.00002 2.59657 R12 2.04488 0.00000 0.00005 -0.00004 0.00001 2.04489 R13 3.19389 0.00002 0.00014 0.00005 0.00019 3.19409 R14 2.26837 -0.00000 0.00007 -0.00017 -0.00010 2.26827 R15 2.26639 -0.00006 -0.00013 -0.00010 -0.00023 2.26616 A1 2.03422 0.00001 -0.00030 0.00025 -0.00006 2.03416 A2 1.84360 -0.00001 -0.00080 -0.00007 -0.00088 1.84273 A3 1.93312 0.00000 0.00128 -0.00035 0.00093 1.93405 A4 1.96550 -0.00002 -0.00089 0.00002 -0.00088 1.96462 A5 1.92322 -0.00000 0.00057 0.00017 0.00075 1.92397 A6 1.74078 0.00002 0.00018 -0.00009 0.00010 1.74088 A7 2.11283 -0.00001 0.00010 -0.00012 -0.00003 2.11281 A8 2.03873 0.00001 -0.00028 0.00032 0.00005 2.03877 A9 2.13144 0.00000 0.00017 -0.00019 -0.00002 2.13142 A10 2.08324 -0.00001 -0.00001 0.00001 0.00000 2.08324 A11 2.10981 0.00002 0.00028 -0.00008 0.00019 2.11001 A12 2.08994 -0.00001 -0.00026 0.00007 -0.00019 2.08975 A13 2.14897 0.00000 -0.00020 0.00017 -0.00002 2.14895 A14 2.07200 -0.00002 -0.00017 -0.00001 -0.00019 2.07182 A15 2.06221 0.00001 0.00037 -0.00016 0.00021 2.06242 A16 2.08111 -0.00001 -0.00002 -0.00013 -0.00014 2.08097 A17 2.10221 0.00001 0.00014 0.00001 0.00015 2.10236 A18 2.09985 -0.00000 -0.00013 0.00011 -0.00002 2.09983 A19 2.10566 0.00001 0.00042 -0.00019 0.00023 2.10590 A20 2.06148 -0.00003 -0.00044 0.00014 -0.00031 2.06117 A21 2.11583 0.00002 0.00002 0.00007 0.00008 2.11592 A22 1.96972 0.00000 -0.00019 0.00006 -0.00013 1.96959 A23 2.03702 -0.00006 -0.00013 -0.00025 -0.00037 2.03665 A24 2.27635 0.00006 0.00032 0.00018 0.00050 2.27685 D1 0.00113 0.00000 -0.00175 0.00016 -0.00159 -0.00047 D2 -3.12038 -0.00000 -0.00134 -0.00023 -0.00157 -3.12195 D3 2.19828 -0.00002 -0.00381 0.00030 -0.00351 2.19477 D4 -0.92323 -0.00002 -0.00340 -0.00009 -0.00349 -0.92672 D5 -2.21579 0.00000 -0.00347 0.00002 -0.00344 -2.21923 D6 0.94589 -0.00000 -0.00305 -0.00037 -0.00342 0.94246 D7 0.01225 -0.00001 0.00085 0.00029 0.00115 0.01340 D8 -3.10758 -0.00000 0.00083 -0.00041 0.00043 -3.10715 D9 -2.12241 0.00001 0.00298 0.00018 0.00315 -2.11926 D10 1.04094 0.00002 0.00296 -0.00053 0.00243 1.04338 D11 2.23404 -0.00000 0.00291 0.00017 0.00308 2.23713 D12 -0.88578 0.00000 0.00289 -0.00053 0.00236 -0.88342 D13 1.09902 0.00001 0.00417 0.00000 0.00417 1.10319 D14 -2.02908 0.00001 0.00398 0.00028 0.00425 -2.02483 D15 -2.94540 0.00001 0.00256 0.00028 0.00284 -2.94256 D16 0.20968 -0.00000 0.00237 0.00055 0.00292 0.21260 D17 -0.90684 0.00001 0.00297 0.00044 0.00340 -0.90343 D18 2.24825 0.00000 0.00277 0.00071 0.00348 2.25173 D19 -0.02093 -0.00000 0.00135 -0.00043 0.00093 -0.02000 D20 -3.14139 0.00000 0.00091 -0.00018 0.00073 -3.14066 D21 3.09950 0.00000 0.00092 -0.00001 0.00090 3.10041 D22 -0.02096 0.00001 0.00048 0.00023 0.00071 -0.02025 D23 0.02947 0.00000 -0.00001 0.00027 0.00026 0.02973 D24 -3.10923 0.00001 0.00011 0.00031 0.00041 -3.10882 D25 -3.13300 -0.00000 0.00043 0.00003 0.00046 -3.13255 D26 0.01147 0.00001 0.00055 0.00007 0.00061 0.01209 D27 -0.01603 -0.00001 -0.00088 0.00018 -0.00070 -0.01673 D28 3.11852 -0.00001 -0.00106 0.00017 -0.00089 3.11763 D29 3.12269 -0.00001 -0.00100 0.00015 -0.00086 3.12183 D30 -0.02594 -0.00002 -0.00118 0.00014 -0.00104 -0.02699 D31 -0.00505 0.00001 0.00040 -0.00046 -0.00006 -0.00511 D32 3.11409 0.00000 0.00041 0.00027 0.00068 3.11477 D33 -3.13962 0.00001 0.00058 -0.00045 0.00013 -3.13949 D34 -0.02047 0.00001 0.00059 0.00028 0.00087 -0.01960 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010201 0.001800 NO RMS Displacement 0.002217 0.001200 NO Predicted change in Energy=-1.904509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163598 0.082940 0.076487 2 6 0 0.000490 -0.090976 1.533461 3 6 0 1.071874 -0.074774 2.363986 4 6 0 2.369642 0.087700 1.820294 5 6 0 2.608559 0.269233 0.455693 6 6 0 1.546892 0.273976 -0.416566 7 17 0 1.773958 0.527650 -2.072162 8 1 0 3.616873 0.411295 0.089523 9 1 0 3.222019 0.068208 2.491360 10 1 0 0.949420 -0.203353 3.431360 11 1 0 -1.008026 -0.249886 1.896941 12 7 0 -0.578015 -1.217365 -0.609953 13 8 0 -1.756781 -1.253371 -0.386415 14 8 0 0.120305 -1.972031 -1.227130 15 1 0 -0.485037 0.883802 -0.294957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476355 0.000000 3 C 2.466271 1.355691 0.000000 4 C 2.812031 2.393132 1.416405 0.000000 5 C 2.481196 2.844883 2.474131 1.397201 0.000000 6 C 1.480911 2.515384 2.842312 2.390640 1.374044 7 Cl 2.721712 4.065514 4.531583 3.962273 2.674582 8 H 3.468874 3.926252 3.447675 2.157745 1.082108 9 H 3.896892 3.364693 2.158655 1.085014 2.135576 10 H 3.457551 2.124881 1.082043 2.167321 3.439575 11 H 2.190327 1.083732 2.138873 3.395362 3.927642 12 N 1.646809 2.489507 3.587751 4.037076 3.674211 13 O 2.384923 2.850454 4.117655 4.867793 4.699325 14 O 2.433967 3.342691 4.171472 4.311473 3.747875 15 H 1.095481 2.128154 3.226890 3.641052 3.242145 6 7 8 9 10 6 C 0.000000 7 Cl 1.690238 0.000000 8 H 2.135369 2.843019 0.000000 9 H 3.362206 4.809751 2.458137 0.000000 10 H 3.923182 5.612752 4.319835 2.474278 0.000000 11 H 3.486310 4.908949 5.009352 4.283433 2.487610 12 N 2.603214 3.273363 4.553996 5.070611 4.437735 13 O 3.639773 4.298825 5.645687 5.900560 4.795985 14 O 2.781494 3.114009 4.431681 5.254557 5.051454 15 H 2.124950 2.896266 4.146897 4.708611 4.138238 11 12 13 14 15 11 H 0.000000 12 N 2.721295 0.000000 13 O 2.604099 1.200314 0.000000 14 O 3.741489 1.199199 2.178698 0.000000 15 H 2.522535 2.126680 2.488615 3.064501 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169790 -0.441142 -0.596748 2 6 0 -0.667210 -1.653289 -0.497977 3 6 0 -1.935234 -1.590741 -0.022478 4 6 0 -2.454765 -0.345453 0.408274 5 6 0 -1.732717 0.848634 0.337746 6 6 0 -0.449294 0.828721 -0.152585 7 17 0 0.456177 2.248722 -0.296197 8 1 0 -2.180268 1.780034 0.658918 9 1 0 -3.459882 -0.312923 0.815630 10 1 0 -2.546115 -2.480935 0.049597 11 1 0 -0.212070 -2.587924 -0.804213 12 7 0 1.553466 -0.790905 0.224889 13 8 0 2.173780 -1.691963 -0.269135 14 8 0 1.777267 -0.138010 1.205563 15 1 0 0.577266 -0.330787 -1.607621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3495000 1.2768521 0.7392220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.6292742962 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.78D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000267 0.000252 -0.000174 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773948076 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022859 0.000008431 -0.000002789 2 6 -0.000033817 0.000004193 -0.000028262 3 6 0.000048969 0.000001082 0.000011288 4 6 -0.000044013 -0.000014704 0.000033867 5 6 -0.000005478 0.000007372 -0.000040557 6 6 0.000010489 -0.000002479 -0.000001206 7 17 -0.000003819 -0.000001752 0.000005723 8 1 0.000000749 -0.000000299 0.000006352 9 1 0.000003440 -0.000000940 -0.000000113 10 1 0.000000325 0.000004215 0.000000608 11 1 0.000002082 -0.000003015 0.000003398 12 7 -0.000058161 0.000041164 0.000037681 13 8 0.000032644 -0.000010023 -0.000013670 14 8 0.000024402 -0.000036614 -0.000022772 15 1 -0.000000671 0.000003368 0.000010452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058161 RMS 0.000021503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048920 RMS 0.000010422 Search for a local minimum. Step number 15 out of a maximum of 83 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 5 7 6 8 9 10 11 12 13 14 15 DE= -3.66D-07 DEPred=-1.90D-07 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.32D-02 DXMaxT set to 5.63D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00208 0.00313 0.01217 0.01619 0.01633 Eigenvalues --- 0.02444 0.02626 0.02741 0.02936 0.03105 Eigenvalues --- 0.04649 0.07163 0.07815 0.09747 0.15730 Eigenvalues --- 0.15889 0.16002 0.16202 0.17699 0.20207 Eigenvalues --- 0.22107 0.22635 0.23694 0.24868 0.25995 Eigenvalues --- 0.29012 0.30403 0.31755 0.33059 0.33224 Eigenvalues --- 0.33237 0.33361 0.33976 0.38652 0.49396 Eigenvalues --- 0.54178 0.56900 0.91381 0.95341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-2.72738635D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21647 -0.27762 0.06418 -0.01308 0.01496 RFO-DIIS coefs: -0.00026 -0.00464 Iteration 1 RMS(Cart)= 0.00036003 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78991 -0.00000 0.00003 -0.00003 -0.00000 2.78991 R2 2.79852 -0.00001 -0.00005 0.00000 -0.00005 2.79847 R3 3.11202 0.00000 -0.00003 0.00005 0.00003 3.11204 R4 2.07016 -0.00000 -0.00001 -0.00001 -0.00002 2.07014 R5 2.56188 0.00003 -0.00001 0.00005 0.00004 2.56192 R6 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R7 2.67662 -0.00003 0.00002 -0.00006 -0.00004 2.67658 R8 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R9 2.64033 0.00003 -0.00002 0.00007 0.00005 2.64038 R10 2.05038 0.00000 0.00000 0.00001 0.00001 2.05039 R11 2.59657 -0.00002 0.00001 -0.00007 -0.00005 2.59652 R12 2.04489 -0.00000 0.00000 -0.00001 -0.00000 2.04488 R13 3.19409 -0.00001 0.00001 -0.00003 -0.00002 3.19407 R14 2.26827 -0.00003 0.00000 -0.00004 -0.00004 2.26823 R15 2.26616 0.00005 -0.00002 0.00007 0.00005 2.26621 A1 2.03416 0.00001 -0.00000 0.00005 0.00005 2.03421 A2 1.84273 -0.00001 -0.00006 -0.00004 -0.00010 1.84262 A3 1.93405 -0.00001 0.00002 -0.00005 -0.00003 1.93403 A4 1.96462 -0.00001 -0.00009 -0.00004 -0.00013 1.96450 A5 1.92397 -0.00000 0.00003 0.00005 0.00008 1.92405 A6 1.74088 0.00001 0.00011 0.00001 0.00012 1.74100 A7 2.11281 -0.00001 -0.00001 -0.00002 -0.00003 2.11278 A8 2.03877 0.00001 0.00001 0.00003 0.00005 2.03882 A9 2.13142 -0.00000 -0.00000 -0.00001 -0.00002 2.13141 A10 2.08324 -0.00001 -0.00000 -0.00003 -0.00003 2.08321 A11 2.11001 0.00000 0.00003 0.00001 0.00004 2.11005 A12 2.08975 0.00000 -0.00003 0.00002 -0.00001 2.08974 A13 2.14895 0.00001 0.00001 0.00003 0.00004 2.14898 A14 2.07182 -0.00000 -0.00003 0.00002 -0.00001 2.07181 A15 2.06242 -0.00001 0.00002 -0.00005 -0.00003 2.06239 A16 2.08097 -0.00000 -0.00002 0.00000 -0.00002 2.08095 A17 2.10236 -0.00000 0.00002 -0.00005 -0.00003 2.10233 A18 2.09983 0.00001 0.00000 0.00005 0.00005 2.09988 A19 2.10590 -0.00001 0.00002 -0.00003 -0.00001 2.10589 A20 2.06117 -0.00000 -0.00005 0.00000 -0.00004 2.06113 A21 2.11592 0.00001 0.00002 0.00003 0.00005 2.11597 A22 1.96959 0.00002 0.00004 0.00003 0.00007 1.96966 A23 2.03665 -0.00000 -0.00009 0.00004 -0.00005 2.03660 A24 2.27685 -0.00001 0.00005 -0.00007 -0.00002 2.27683 D1 -0.00047 0.00000 -0.00018 0.00001 -0.00017 -0.00064 D2 -3.12195 0.00000 -0.00020 0.00013 -0.00007 -3.12203 D3 2.19477 -0.00000 -0.00035 -0.00004 -0.00039 2.19438 D4 -0.92672 -0.00000 -0.00037 0.00008 -0.00029 -0.92701 D5 -2.21923 -0.00000 -0.00024 -0.00007 -0.00031 -2.21954 D6 0.94246 0.00000 -0.00027 0.00005 -0.00021 0.94225 D7 0.01340 -0.00000 0.00016 -0.00001 0.00014 0.01354 D8 -3.10715 -0.00000 0.00005 -0.00003 0.00003 -3.10712 D9 -2.11926 0.00000 0.00032 0.00003 0.00035 -2.11891 D10 1.04338 0.00000 0.00021 0.00002 0.00024 1.04361 D11 2.23713 -0.00000 0.00021 0.00001 0.00023 2.23735 D12 -0.88342 -0.00000 0.00011 0.00000 0.00011 -0.88331 D13 1.10319 -0.00000 0.00085 -0.00005 0.00081 1.10400 D14 -2.02483 -0.00000 0.00084 0.00008 0.00092 -2.02391 D15 -2.94256 0.00000 0.00074 -0.00004 0.00071 -2.94185 D16 0.21260 0.00000 0.00073 0.00009 0.00082 0.21343 D17 -0.90343 0.00000 0.00081 0.00001 0.00082 -0.90261 D18 2.25173 0.00001 0.00080 0.00014 0.00093 2.25267 D19 -0.02000 -0.00000 0.00006 -0.00001 0.00005 -0.01995 D20 -3.14066 -0.00000 0.00007 -0.00005 0.00002 -3.14064 D21 3.10041 -0.00000 0.00008 -0.00014 -0.00005 3.10035 D22 -0.02025 -0.00000 0.00010 -0.00018 -0.00008 -0.02033 D23 0.02973 0.00000 0.00010 0.00002 0.00012 0.02985 D24 -3.10882 0.00000 0.00008 -0.00002 0.00005 -3.10877 D25 -3.13255 0.00000 0.00009 0.00006 0.00014 -3.13240 D26 0.01209 0.00000 0.00006 0.00002 0.00008 0.01216 D27 -0.01673 -0.00000 -0.00012 -0.00002 -0.00015 -0.01688 D28 3.11763 -0.00000 -0.00021 0.00014 -0.00007 3.11756 D29 3.12183 -0.00000 -0.00010 0.00002 -0.00008 3.12175 D30 -0.02699 0.00000 -0.00019 0.00018 -0.00001 -0.02699 D31 -0.00511 0.00000 -0.00001 0.00002 0.00001 -0.00510 D32 3.11477 0.00000 0.00009 0.00003 0.00013 3.11490 D33 -3.13949 0.00000 0.00008 -0.00014 -0.00006 -3.13955 D34 -0.01960 0.00000 0.00018 -0.00013 0.00005 -0.01955 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.325163D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163544 0.083131 0.076496 2 6 0 0.000422 -0.090823 1.533464 3 6 0 1.071861 -0.074837 2.363957 4 6 0 2.369595 0.087501 1.820191 5 6 0 2.608483 0.269253 0.455587 6 6 0 1.546793 0.274179 -0.416601 7 17 0 1.773717 0.527925 -2.072196 8 1 0 3.616806 0.411262 0.089430 9 1 0 3.222017 0.067790 2.491199 10 1 0 0.949474 -0.203460 3.431334 11 1 0 -1.008088 -0.249674 1.896985 12 7 0 -0.577817 -1.217398 -0.609823 13 8 0 -1.756711 -1.253224 -0.387045 14 8 0 0.120869 -1.972482 -1.226129 15 1 0 -0.485194 0.883908 -0.294925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476355 0.000000 3 C 2.466267 1.355712 0.000000 4 C 2.811965 2.393113 1.416386 0.000000 5 C 2.481144 2.844900 2.474163 1.397228 0.000000 6 C 1.480885 2.515401 2.842336 2.390625 1.374017 7 Cl 2.721650 4.065490 4.531598 3.962287 2.674590 8 H 3.468841 3.926265 3.447682 2.157751 1.082106 9 H 3.896829 3.364682 2.158634 1.085018 2.135586 10 H 3.457565 2.124922 1.082042 2.167299 3.439599 11 H 2.190356 1.083732 2.138883 3.395339 3.927659 12 N 1.646823 2.489420 3.587514 4.036702 3.673927 13 O 2.384973 2.850798 4.117940 4.867837 4.699243 14 O 2.433967 3.342230 4.170631 4.310494 3.747234 15 H 1.095472 2.128129 3.226960 3.641126 3.242207 6 7 8 9 10 6 C 0.000000 7 Cl 1.690230 0.000000 8 H 2.135373 2.843100 0.000000 9 H 3.362183 4.809768 2.458114 0.000000 10 H 3.923204 5.612766 4.319822 2.474244 0.000000 11 H 3.486333 4.908920 5.009365 4.283417 2.487652 12 N 2.603095 3.273285 4.553719 5.070186 4.437526 13 O 3.639639 4.298389 5.645550 5.900602 4.796401 14 O 2.781380 3.114445 4.431084 5.253413 5.050543 15 H 2.124981 2.896221 4.146991 4.708710 4.138315 11 12 13 14 15 11 H 0.000000 12 N 2.721343 0.000000 13 O 2.604677 1.200294 0.000000 14 O 3.741183 1.199228 2.178693 0.000000 15 H 2.522478 2.126788 2.488488 3.064868 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169723 -0.441078 -0.596954 2 6 0 -0.667476 -1.653100 -0.498342 3 6 0 -1.935448 -1.590390 -0.022663 4 6 0 -2.454648 -0.345070 0.408337 5 6 0 -1.732431 0.848944 0.337780 6 6 0 -0.449089 0.828848 -0.152680 7 17 0 0.456714 2.248636 -0.296204 8 1 0 -2.179821 1.780364 0.659108 9 1 0 -3.459689 -0.312406 0.815876 10 1 0 -2.546523 -2.480455 0.049344 11 1 0 -0.212547 -2.587787 -0.804732 12 7 0 1.553135 -0.791200 0.225002 13 8 0 2.173847 -1.691780 -0.269344 14 8 0 1.776325 -0.139005 1.206315 15 1 0 0.577335 -0.330772 -1.607768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3494575 1.2768912 0.7393136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.6346803009 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.78D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000047 0.000091 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773948092 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000241 0.000004672 0.000001314 2 6 -0.000011972 -0.000002660 -0.000012209 3 6 0.000029357 0.000000667 0.000000358 4 6 -0.000026273 -0.000003526 0.000023220 5 6 0.000002429 0.000000991 -0.000016997 6 6 0.000008154 -0.000001617 -0.000003000 7 17 -0.000000161 0.000000393 -0.000001640 8 1 0.000001451 -0.000000003 0.000004059 9 1 0.000001925 -0.000001212 -0.000001445 10 1 -0.000002305 0.000001724 0.000000227 11 1 -0.000000367 0.000000349 0.000001139 12 7 -0.000030515 0.000019450 0.000019955 13 8 0.000015691 -0.000003510 -0.000006248 14 8 0.000013236 -0.000016230 -0.000011903 15 1 -0.000000892 0.000000511 0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030515 RMS 0.000010991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023999 RMS 0.000005111 Search for a local minimum. Step number 16 out of a maximum of 83 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 5 7 6 8 9 10 11 12 13 14 15 16 DE= -1.60D-08 DEPred=-1.33D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.26D-03 DXMaxT set to 5.63D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 1 -1 0 0 1 0 Eigenvalues --- 0.00192 0.00299 0.01217 0.01631 0.01651 Eigenvalues --- 0.02387 0.02623 0.02744 0.02916 0.03128 Eigenvalues --- 0.04553 0.06966 0.07748 0.09843 0.15312 Eigenvalues --- 0.15835 0.16007 0.16142 0.17736 0.18970 Eigenvalues --- 0.21871 0.22786 0.23986 0.24643 0.25463 Eigenvalues --- 0.29072 0.30194 0.31734 0.33034 0.33225 Eigenvalues --- 0.33239 0.33361 0.34133 0.37979 0.47833 Eigenvalues --- 0.51622 0.54302 0.88472 0.92044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.46497174D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.43040 -0.43275 0.00236 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014651 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78991 -0.00000 -0.00000 -0.00001 -0.00001 2.78990 R2 2.79847 0.00001 -0.00002 0.00005 0.00003 2.79850 R3 3.11204 0.00000 0.00001 -0.00002 -0.00001 3.11203 R4 2.07014 -0.00000 -0.00001 0.00000 -0.00001 2.07014 R5 2.56192 0.00001 0.00002 0.00001 0.00003 2.56195 R6 2.04796 0.00000 -0.00000 0.00000 0.00000 2.04796 R7 2.67658 -0.00002 -0.00002 -0.00004 -0.00005 2.67653 R8 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R9 2.64038 0.00002 0.00002 0.00002 0.00004 2.64042 R10 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R11 2.59652 -0.00000 -0.00002 0.00001 -0.00001 2.59650 R12 2.04488 0.00000 -0.00000 0.00000 -0.00000 2.04488 R13 3.19407 0.00000 -0.00001 0.00001 0.00000 3.19408 R14 2.26823 -0.00002 -0.00002 -0.00001 -0.00003 2.26820 R15 2.26621 0.00002 0.00002 0.00002 0.00004 2.26626 A1 2.03421 0.00000 0.00002 -0.00000 0.00002 2.03423 A2 1.84262 -0.00000 -0.00004 -0.00002 -0.00006 1.84256 A3 1.93403 -0.00000 -0.00001 -0.00001 -0.00002 1.93401 A4 1.96450 -0.00000 -0.00005 0.00000 -0.00005 1.96444 A5 1.92405 0.00000 0.00003 0.00002 0.00005 1.92411 A6 1.74100 0.00000 0.00005 0.00002 0.00007 1.74106 A7 2.11278 -0.00000 -0.00001 0.00000 -0.00001 2.11277 A8 2.03882 0.00000 0.00002 0.00000 0.00002 2.03884 A9 2.13141 -0.00000 -0.00001 -0.00000 -0.00001 2.13140 A10 2.08321 -0.00000 -0.00001 0.00000 -0.00001 2.08320 A11 2.11005 -0.00000 0.00002 -0.00002 -0.00000 2.11004 A12 2.08974 0.00000 -0.00000 0.00002 0.00001 2.08976 A13 2.14898 0.00000 0.00002 0.00001 0.00003 2.14901 A14 2.07181 0.00000 -0.00000 0.00002 0.00001 2.07182 A15 2.06239 -0.00000 -0.00001 -0.00003 -0.00004 2.06235 A16 2.08095 -0.00000 -0.00001 -0.00000 -0.00001 2.08094 A17 2.10233 -0.00000 -0.00001 -0.00002 -0.00003 2.10231 A18 2.09988 0.00000 0.00002 0.00002 0.00004 2.09992 A19 2.10589 -0.00000 -0.00000 -0.00001 -0.00002 2.10587 A20 2.06113 0.00000 -0.00002 0.00001 -0.00001 2.06112 A21 2.11597 0.00000 0.00002 0.00001 0.00003 2.11600 A22 1.96966 0.00001 0.00003 0.00002 0.00005 1.96971 A23 2.03660 -0.00000 -0.00002 -0.00002 -0.00003 2.03656 A24 2.27683 -0.00000 -0.00001 -0.00001 -0.00002 2.27681 D1 -0.00064 0.00000 -0.00007 0.00006 -0.00001 -0.00065 D2 -3.12203 0.00000 -0.00003 -0.00002 -0.00004 -3.12207 D3 2.19438 -0.00000 -0.00016 0.00004 -0.00012 2.19426 D4 -0.92701 -0.00000 -0.00012 -0.00003 -0.00015 -0.92716 D5 -2.21954 -0.00000 -0.00013 0.00004 -0.00009 -2.21963 D6 0.94225 -0.00000 -0.00008 -0.00003 -0.00011 0.94214 D7 0.01354 -0.00000 0.00006 -0.00003 0.00003 0.01357 D8 -3.10712 -0.00000 0.00001 -0.00001 0.00001 -3.10712 D9 -2.11891 0.00000 0.00014 0.00000 0.00015 -2.11876 D10 1.04361 0.00000 0.00010 0.00003 0.00012 1.04374 D11 2.23735 -0.00000 0.00009 -0.00003 0.00006 2.23742 D12 -0.88331 -0.00000 0.00004 -0.00000 0.00004 -0.88327 D13 1.10400 -0.00000 0.00034 0.00001 0.00035 1.10435 D14 -2.02391 -0.00000 0.00039 0.00001 0.00039 -2.02352 D15 -2.94185 -0.00000 0.00030 -0.00001 0.00029 -2.94156 D16 0.21343 0.00000 0.00035 -0.00001 0.00033 0.21376 D17 -0.90261 0.00000 0.00034 0.00002 0.00037 -0.90225 D18 2.25267 0.00000 0.00039 0.00002 0.00041 2.25308 D19 -0.01995 -0.00000 0.00002 -0.00003 -0.00001 -0.01996 D20 -3.14064 -0.00000 0.00001 -0.00006 -0.00005 -3.14068 D21 3.10035 -0.00000 -0.00003 0.00004 0.00002 3.10037 D22 -0.02033 -0.00000 -0.00004 0.00002 -0.00002 -0.02035 D23 0.02985 -0.00000 0.00005 -0.00002 0.00003 0.02988 D24 -3.10877 0.00000 0.00002 0.00002 0.00004 -3.10873 D25 -3.13240 0.00000 0.00006 0.00000 0.00006 -3.13234 D26 0.01216 0.00000 0.00003 0.00004 0.00007 0.01224 D27 -0.01688 0.00000 -0.00006 0.00005 -0.00001 -0.01690 D28 3.11756 -0.00000 -0.00003 -0.00001 -0.00004 3.11752 D29 3.12175 -0.00000 -0.00003 0.00001 -0.00003 3.12173 D30 -0.02699 -0.00000 -0.00000 -0.00005 -0.00005 -0.02704 D31 -0.00510 0.00000 0.00000 -0.00002 -0.00002 -0.00512 D32 3.11490 -0.00000 0.00005 -0.00004 0.00001 3.11491 D33 -3.13955 0.00000 -0.00003 0.00004 0.00001 -3.13954 D34 -0.01955 0.00000 0.00002 0.00001 0.00003 -0.01952 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-3.661344D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4764 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4809 -DE/DX = 0.0 ! ! R3 R(1,12) 1.6468 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3557 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4164 -DE/DX = 0.0 ! ! R8 R(3,10) 1.082 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R10 R(4,9) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.374 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0821 -DE/DX = 0.0 ! ! R13 R(6,7) 1.6902 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2003 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1992 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5519 -DE/DX = 0.0 ! ! A2 A(2,1,12) 105.5745 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.8117 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.5574 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.2401 -DE/DX = 0.0 ! ! A6 A(12,1,15) 99.7518 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0531 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.8156 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.1207 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.359 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.8968 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.7334 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.1277 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7058 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1663 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2294 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.4549 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.3144 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.6586 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.0943 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.236 -DE/DX = 0.0 ! ! A22 A(1,12,13) 112.8532 -DE/DX = 0.0 ! ! A23 A(1,12,14) 116.6885 -DE/DX = 0.0 ! ! A24 A(13,12,14) 130.4525 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0365 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.879 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 125.7288 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -53.1136 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -127.1704 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 53.9871 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.7758 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -178.025 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -121.4046 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 59.7946 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.1909 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.6099 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 63.2545 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -115.9613 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -168.5558 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 12.2284 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -51.716 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 129.0682 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -1.143 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -179.9451 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.6372 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -1.1649 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 1.7103 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.1193 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.4734 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.697 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.9672 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 178.6229 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.8632 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -1.5466 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.2923 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 178.4705 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -179.883 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -1.1202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163544 0.083131 0.076496 2 6 0 0.000422 -0.090823 1.533464 3 6 0 1.071861 -0.074837 2.363957 4 6 0 2.369595 0.087501 1.820191 5 6 0 2.608483 0.269253 0.455587 6 6 0 1.546793 0.274179 -0.416601 7 17 0 1.773717 0.527925 -2.072196 8 1 0 3.616806 0.411262 0.089430 9 1 0 3.222017 0.067790 2.491199 10 1 0 0.949474 -0.203460 3.431334 11 1 0 -1.008088 -0.249674 1.896985 12 7 0 -0.577817 -1.217398 -0.609823 13 8 0 -1.756711 -1.253224 -0.387045 14 8 0 0.120869 -1.972482 -1.226129 15 1 0 -0.485194 0.883908 -0.294925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476355 0.000000 3 C 2.466267 1.355712 0.000000 4 C 2.811965 2.393113 1.416386 0.000000 5 C 2.481144 2.844900 2.474163 1.397228 0.000000 6 C 1.480885 2.515401 2.842336 2.390625 1.374017 7 Cl 2.721650 4.065490 4.531598 3.962287 2.674590 8 H 3.468841 3.926265 3.447682 2.157751 1.082106 9 H 3.896829 3.364682 2.158634 1.085018 2.135586 10 H 3.457565 2.124922 1.082042 2.167299 3.439599 11 H 2.190356 1.083732 2.138883 3.395339 3.927659 12 N 1.646823 2.489420 3.587514 4.036702 3.673927 13 O 2.384973 2.850798 4.117940 4.867837 4.699243 14 O 2.433967 3.342230 4.170631 4.310494 3.747234 15 H 1.095472 2.128129 3.226960 3.641126 3.242207 6 7 8 9 10 6 C 0.000000 7 Cl 1.690230 0.000000 8 H 2.135373 2.843100 0.000000 9 H 3.362183 4.809768 2.458114 0.000000 10 H 3.923204 5.612766 4.319822 2.474244 0.000000 11 H 3.486333 4.908920 5.009365 4.283417 2.487652 12 N 2.603095 3.273285 4.553719 5.070186 4.437526 13 O 3.639639 4.298389 5.645550 5.900602 4.796401 14 O 2.781380 3.114445 4.431084 5.253413 5.050543 15 H 2.124981 2.896221 4.146991 4.708710 4.138315 11 12 13 14 15 11 H 0.000000 12 N 2.721343 0.000000 13 O 2.604677 1.200294 0.000000 14 O 3.741183 1.199228 2.178693 0.000000 15 H 2.522478 2.126788 2.488488 3.064868 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169723 -0.441078 -0.596954 2 6 0 -0.667476 -1.653100 -0.498342 3 6 0 -1.935448 -1.590390 -0.022663 4 6 0 -2.454648 -0.345070 0.408337 5 6 0 -1.732431 0.848944 0.337780 6 6 0 -0.449089 0.828848 -0.152680 7 17 0 0.456714 2.248636 -0.296204 8 1 0 -2.179821 1.780364 0.659108 9 1 0 -3.459689 -0.312406 0.815876 10 1 0 -2.546523 -2.480455 0.049344 11 1 0 -0.212547 -2.587787 -0.804732 12 7 0 1.553135 -0.791200 0.225002 13 8 0 2.173847 -1.691780 -0.269344 14 8 0 1.776325 -0.139005 1.206315 15 1 0 0.577335 -0.330772 -1.607768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3494575 1.2768912 0.7393136 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.76901 -19.36424 -19.36206 -14.75330 -10.48427 Alpha occ. eigenvalues -- -10.45220 -10.43492 -10.42268 -10.40343 -10.39655 Alpha occ. eigenvalues -- -9.68279 -7.44735 -7.43877 -7.43622 -1.44158 Alpha occ. eigenvalues -- -1.27924 -1.12539 -1.06471 -1.00598 -0.96574 Alpha occ. eigenvalues -- -0.88225 -0.83084 -0.81169 -0.75482 -0.74596 Alpha occ. eigenvalues -- -0.72643 -0.71404 -0.69429 -0.68472 -0.65717 Alpha occ. eigenvalues -- -0.64911 -0.60150 -0.58030 -0.57927 -0.55170 Alpha occ. eigenvalues -- -0.52070 -0.51277 -0.50075 -0.49506 -0.47095 Alpha virt. eigenvalues -- -0.34516 -0.25585 -0.22900 -0.17306 -0.15810 Alpha virt. eigenvalues -- -0.14088 -0.12238 -0.11421 -0.09483 -0.09289 Alpha virt. eigenvalues -- -0.08702 -0.08616 -0.07770 -0.05833 -0.05044 Alpha virt. eigenvalues -- -0.04589 -0.04478 -0.02787 -0.01869 -0.01453 Alpha virt. eigenvalues -- -0.01006 -0.00738 -0.00349 0.00278 0.00760 Alpha virt. eigenvalues -- 0.01548 0.02121 0.02416 0.03566 0.04017 Alpha virt. eigenvalues -- 0.04243 0.04853 0.05207 0.05798 0.06844 Alpha virt. eigenvalues -- 0.07179 0.07721 0.08190 0.08532 0.10115 Alpha virt. eigenvalues -- 0.10305 0.11032 0.11528 0.11818 0.12962 Alpha virt. eigenvalues -- 0.13311 0.14526 0.15101 0.15227 0.16746 Alpha virt. eigenvalues -- 0.18269 0.18892 0.20550 0.20816 0.21761 Alpha virt. eigenvalues -- 0.24112 0.24677 0.24943 0.27268 0.27964 Alpha virt. eigenvalues -- 0.29032 0.29313 0.30811 0.31532 0.31963 Alpha virt. eigenvalues -- 0.32608 0.32791 0.33173 0.35147 0.36847 Alpha virt. eigenvalues -- 0.37146 0.37464 0.37970 0.39405 0.40522 Alpha virt. eigenvalues -- 0.41211 0.44081 0.45617 0.46324 0.46386 Alpha virt. eigenvalues -- 0.47109 0.48197 0.48621 0.49448 0.51621 Alpha virt. eigenvalues -- 0.52006 0.54568 0.56914 0.58771 0.59024 Alpha virt. eigenvalues -- 0.59264 0.61193 0.61513 0.63274 0.64006 Alpha virt. eigenvalues -- 0.65499 0.66604 0.67912 0.71371 0.71959 Alpha virt. eigenvalues -- 0.73240 0.78547 0.79542 0.81518 0.84063 Alpha virt. eigenvalues -- 0.85138 0.88414 0.90000 0.91411 0.93360 Alpha virt. eigenvalues -- 0.94485 0.96591 0.97432 0.98598 0.99463 Alpha virt. eigenvalues -- 1.01962 1.02889 1.02960 1.04593 1.06846 Alpha virt. eigenvalues -- 1.07972 1.08592 1.10206 1.11445 1.12163 Alpha virt. eigenvalues -- 1.13701 1.16059 1.18354 1.20970 1.24648 Alpha virt. eigenvalues -- 1.28517 1.29267 1.32141 1.32931 1.35425 Alpha virt. eigenvalues -- 1.36380 1.37997 1.42190 1.43275 1.43902 Alpha virt. eigenvalues -- 1.46748 1.49515 1.51577 1.53891 1.55107 Alpha virt. eigenvalues -- 1.57858 1.62322 1.63954 1.69919 1.74644 Alpha virt. eigenvalues -- 1.75507 1.87099 1.90269 1.92652 1.94418 Alpha virt. eigenvalues -- 2.01869 2.04898 2.06686 2.11036 2.12051 Alpha virt. eigenvalues -- 2.16082 2.19222 2.20495 2.22641 2.23696 Alpha virt. eigenvalues -- 2.30399 2.31378 2.34692 2.37285 2.40220 Alpha virt. eigenvalues -- 2.41580 2.42434 2.44380 2.47685 2.48423 Alpha virt. eigenvalues -- 2.53083 2.56008 2.56221 2.58782 2.60674 Alpha virt. eigenvalues -- 2.63821 2.63956 2.67180 2.69760 2.71880 Alpha virt. eigenvalues -- 2.78051 2.84775 2.89356 2.92777 2.95147 Alpha virt. eigenvalues -- 2.96324 2.99210 2.99538 3.05535 3.06561 Alpha virt. eigenvalues -- 3.07885 3.10344 3.11614 3.15677 3.19499 Alpha virt. eigenvalues -- 3.20634 3.24439 3.26498 3.29217 3.31284 Alpha virt. eigenvalues -- 3.35615 3.36644 3.37295 3.39084 3.39417 Alpha virt. eigenvalues -- 3.44173 3.44898 3.49838 3.50904 3.53991 Alpha virt. eigenvalues -- 3.58291 3.58458 3.61163 3.64054 3.66986 Alpha virt. eigenvalues -- 3.69663 3.71039 3.77209 3.81158 3.86119 Alpha virt. eigenvalues -- 4.08067 4.17469 4.22342 4.24427 4.37745 Alpha virt. eigenvalues -- 4.46593 4.53307 4.60917 4.62107 4.74608 Alpha virt. eigenvalues -- 4.78679 4.86032 4.88465 4.93317 4.93507 Alpha virt. eigenvalues -- 5.10309 5.22826 5.78362 6.15921 6.54544 Alpha virt. eigenvalues -- 6.58398 6.61406 6.62651 6.75485 6.78695 Alpha virt. eigenvalues -- 6.83741 6.97278 7.08028 7.08980 9.70485 Alpha virt. eigenvalues -- 23.39714 23.66748 23.68594 23.80130 23.81730 Alpha virt. eigenvalues -- 23.97570 25.73663 26.16125 27.30599 35.35413 Alpha virt. eigenvalues -- 49.73892 49.81596 215.70471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.303706 -2.492662 0.334460 -1.337959 -0.889652 -1.843722 2 C -2.492662 8.949337 -0.512020 0.448509 -2.272469 1.178619 3 C 0.334460 -0.512020 6.455024 0.250620 0.804553 -1.669959 4 C -1.337959 0.448509 0.250620 6.043315 0.712240 -0.471904 5 C -0.889652 -2.272469 0.804553 0.712240 12.838960 -4.306216 6 C -1.843722 1.178619 -1.669959 -0.471904 -4.306216 12.161583 7 Cl 0.510185 0.306462 0.047695 -0.104158 -0.278224 -0.522911 8 H -0.006433 0.005665 0.013242 -0.032962 0.379201 -0.015488 9 H 0.005343 0.010183 -0.050865 0.417054 -0.058983 0.026066 10 H 0.015455 -0.049784 0.423000 -0.056147 0.017067 0.004344 11 H -0.009923 0.396053 -0.044355 0.014905 -0.001730 0.004400 12 N -0.268153 0.279933 0.016969 0.014042 -0.299757 0.146663 13 O -0.153993 0.017618 0.060263 -0.000836 -0.000667 0.047211 14 O -0.022135 -0.107316 -0.038790 0.030927 0.032187 0.187277 15 H 0.474435 -0.043766 0.026949 -0.008121 -0.012245 -0.092055 7 8 9 10 11 12 1 C 0.510185 -0.006433 0.005343 0.015455 -0.009923 -0.268153 2 C 0.306462 0.005665 0.010183 -0.049784 0.396053 0.279933 3 C 0.047695 0.013242 -0.050865 0.423000 -0.044355 0.016969 4 C -0.104158 -0.032962 0.417054 -0.056147 0.014905 0.014042 5 C -0.278224 0.379201 -0.058983 0.017067 -0.001730 -0.299757 6 C -0.522911 -0.015488 0.026066 0.004344 0.004400 0.146663 7 Cl 16.772144 0.001270 -0.000121 0.000395 -0.000272 0.067542 8 H 0.001270 0.481347 -0.003845 -0.000172 0.000034 0.001062 9 H -0.000121 -0.003845 0.482466 -0.003522 -0.000163 0.000060 10 H 0.000395 -0.000172 -0.003522 0.494586 -0.004295 -0.000333 11 H -0.000272 0.000034 -0.000163 -0.004295 0.458674 -0.008667 12 N 0.067542 0.001062 0.000060 -0.000333 -0.008667 5.929490 13 O 0.008232 0.000010 -0.000006 0.000047 0.006383 0.426798 14 O -0.055664 0.000031 -0.000064 0.000057 -0.000066 0.391398 15 H -0.002655 0.000017 0.000016 -0.000185 -0.002341 0.000608 13 14 15 1 C -0.153993 -0.022135 0.474435 2 C 0.017618 -0.107316 -0.043766 3 C 0.060263 -0.038790 0.026949 4 C -0.000836 0.030927 -0.008121 5 C -0.000667 0.032187 -0.012245 6 C 0.047211 0.187277 -0.092055 7 Cl 0.008232 -0.055664 -0.002655 8 H 0.000010 0.000031 0.000017 9 H -0.000006 -0.000064 0.000016 10 H 0.000047 0.000057 -0.000185 11 H 0.006383 -0.000066 -0.002341 12 N 0.426798 0.391398 0.000608 13 O 7.742621 -0.045917 -0.015646 14 O -0.045917 7.756005 -0.000839 15 H -0.015646 -0.000839 0.445507 Mulliken charges: 1 1 C -0.618951 2 C -0.114362 3 C -0.116785 4 C 0.080475 5 C -0.664264 6 C 1.166092 7 Cl 0.250080 8 H 0.177022 9 H 0.176379 10 H 0.159488 11 H 0.191365 12 N 0.302347 13 O -0.092118 14 O -0.127092 15 H 0.230323 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.388627 2 C 0.077003 3 C 0.042703 4 C 0.256855 5 C -0.487242 6 C 1.166092 7 Cl 0.250080 12 N 0.302347 13 O -0.092118 14 O -0.127092 Electronic spatial extent (au): = 1480.2235 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0668 Y= -0.7844 Z= -1.2813 Tot= 6.2500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8725 YY= -46.4166 ZZ= -59.4006 XY= 5.4134 XZ= -5.3932 YZ= 1.0657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3574 YY= 3.8133 ZZ= -9.1707 XY= 5.4134 XZ= -5.3932 YZ= 1.0657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.2994 YYY= 1.9340 ZZZ= -2.7223 XYY= -7.8924 XXY= -0.8774 XXZ= 10.8007 XZZ= 4.8629 YZZ= 0.4001 YYZ= -1.8837 XYZ= -2.7244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -735.9949 YYYY= -687.4664 ZZZZ= -154.0580 XXXY= 29.2278 XXXZ= -40.3514 YYYX= 35.1193 YYYZ= 4.7203 ZZZX= -3.3202 ZZZY= -0.1759 XXYY= -245.5731 XXZZ= -172.3922 YYZZ= -157.3059 XXYZ= -2.0012 YYXZ= -2.7651 ZZXY= -5.1492 N-N= 5.926346803009D+02 E-N=-3.283535117074D+03 KE= 8.940879339171D+02 B after Tr= -0.006497 0.013777 0.074437 Rot= 0.998223 -0.043346 -0.006965 -0.040289 Ang= -6.83 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 Cl,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 N,1,B11,2,A10,3,D9,0 O,12,B12,1,A11,2,D10,0 O,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.47635491 B2=1.35571225 B3=1.41638599 B4=1.39722782 B5=1.37401664 B6=1.69022986 B7=1.08210579 B8=1.08501769 B9=1.08204188 B10=1.08373172 B11=1.64682309 B12=1.20029388 B13=1.19922751 B14=1.09547226 A1=121.05314951 A2=119.35903995 A3=123.12769927 A4=119.22942964 A5=121.23600716 A6=120.45486195 A7=118.70576135 A8=120.8967822 A9=116.815622 A10=105.57449339 A11=112.85318251 A12=116.68848042 A13=110.81166654 D1=-1.14301168 D2=1.7103025 D3=-0.96720097 D4=178.47049096 D5=178.62294358 D6=-178.11927703 D7=-179.94513342 D8=-178.87895903 D9=125.72880942 D10=63.25445105 D11=-115.96134596 D12=-127.17043522 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Cl1N1O2(1+)\BESSELM AN\17-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 6H5O2NCl(+1) ortho arenium nitration chlorobenzene\\1,1\C,0.163544104, 0.0831306555,0.0764962245\C,0.0004223149,-0.0908233253,1.5334640062\C, 1.0718610893,-0.0748374393,2.3639572936\C,2.3695949828,0.0875013376,1. 8201906697\C,2.6084831078,0.2692530415,0.4555865603\C,1.5467927182,0.2 741786318,-0.4166009024\Cl,1.7737167596,0.5279246615,-2.072196082\H,3. 6168064854,0.4112616594,0.0894302245\H,3.2220167734,0.0677898141,2.491 19882\H,0.9494737735,-0.2034601603,3.4313336002\H,-1.0080881217,-0.249 6744141,1.8969849339\N,-0.5778167607,-1.2173984654,-0.6098232037\O,-1. 7567111207,-1.2532244939,-0.387045334\O,0.1208694298,-1.9724820539,-1. 2261291375\H,-0.485194455,0.8839075705,-0.29492549\\Version=ES64L-G16R evC.01\State=1-A\HF=-896.7739481\RMSD=5.597e-09\RMSF=1.099e-05\Dipole= 1.125621,1.1524567,1.8577433\Quadrupole=0.9238511,-8.3656822,7.4418311 ,0.4605022,1.6560539,-1.4265296\PG=C01 [X(C6H5Cl1N1O2)]\\@ The archive entry for this job was punched. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 1 hours 39 minutes 40.4 seconds. Elapsed time: 0 days 1 hours 40 minutes 0.8 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 12:10:19 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" --------------------------------------------------- C6H5O2NCl(+1) ortho arenium nitration chlorobenzene --------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.163544104,0.0831306555,0.0764962245 C,0,0.0004223149,-0.0908233253,1.5334640062 C,0,1.0718610893,-0.0748374393,2.3639572936 C,0,2.3695949828,0.0875013376,1.8201906697 C,0,2.6084831078,0.2692530415,0.4555865603 C,0,1.5467927182,0.2741786318,-0.4166009024 Cl,0,1.7737167596,0.5279246615,-2.072196082 H,0,3.6168064854,0.4112616594,0.0894302245 H,0,3.2220167734,0.0677898141,2.49119882 H,0,0.9494737735,-0.2034601603,3.4313336002 H,0,-1.0080881217,-0.2496744141,1.8969849339 N,0,-0.5778167607,-1.2173984654,-0.6098232037 O,0,-1.7567111207,-1.2532244939,-0.387045334 O,0,0.1208694298,-1.9724820539,-1.2261291375 H,0,-0.485194455,0.8839075705,-0.29492549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4764 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4809 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.6468 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3557 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0837 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4164 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.082 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.374 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.6902 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.2003 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1992 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.5519 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 105.5745 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.8117 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 112.5574 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 110.2401 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 99.7518 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0531 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 116.8156 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.1207 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.359 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.8968 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.7334 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.1277 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.7058 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.1663 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.2294 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.4549 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.3144 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.6586 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.0943 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.236 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 112.8532 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 116.6885 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 130.4525 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0365 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -178.879 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 125.7288 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -53.1136 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -127.1704 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) 53.9871 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.7758 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -178.025 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -121.4046 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 59.7946 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 128.1909 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -50.6099 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) 63.2545 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) -115.9613 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) -168.5558 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) 12.2284 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -51.716 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 129.0682 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -1.143 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -179.9451 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 177.6372 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -1.1649 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 1.7103 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -178.1193 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.4734 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) 0.697 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.9672 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 178.6229 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 178.8632 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) -1.5466 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.2923 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 178.4705 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -179.883 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) -1.1202 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 0.163544 0.083131 0.076496 2 6 0 0.000422 -0.090823 1.533464 3 6 0 1.071861 -0.074837 2.363957 4 6 0 2.369595 0.087501 1.820191 5 6 0 2.608483 0.269253 0.455587 6 6 0 1.546793 0.274179 -0.416601 7 17 0 1.773717 0.527925 -2.072196 8 1 0 3.616806 0.411262 0.089430 9 1 0 3.222017 0.067790 2.491199 10 1 0 0.949474 -0.203460 3.431334 11 1 0 -1.008088 -0.249674 1.896985 12 7 0 -0.577817 -1.217398 -0.609823 13 8 0 -1.756711 -1.253224 -0.387045 14 8 0 0.120869 -1.972482 -1.226129 15 1 0 -0.485194 0.883908 -0.294925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476355 0.000000 3 C 2.466267 1.355712 0.000000 4 C 2.811965 2.393113 1.416386 0.000000 5 C 2.481144 2.844900 2.474163 1.397228 0.000000 6 C 1.480885 2.515401 2.842336 2.390625 1.374017 7 Cl 2.721650 4.065490 4.531598 3.962287 2.674590 8 H 3.468841 3.926265 3.447682 2.157751 1.082106 9 H 3.896829 3.364682 2.158634 1.085018 2.135586 10 H 3.457565 2.124922 1.082042 2.167299 3.439599 11 H 2.190356 1.083732 2.138883 3.395339 3.927659 12 N 1.646823 2.489420 3.587514 4.036702 3.673927 13 O 2.384973 2.850798 4.117940 4.867837 4.699243 14 O 2.433967 3.342230 4.170631 4.310494 3.747234 15 H 1.095472 2.128129 3.226960 3.641126 3.242207 6 7 8 9 10 6 C 0.000000 7 Cl 1.690230 0.000000 8 H 2.135373 2.843100 0.000000 9 H 3.362183 4.809768 2.458114 0.000000 10 H 3.923204 5.612766 4.319822 2.474244 0.000000 11 H 3.486333 4.908920 5.009365 4.283417 2.487652 12 N 2.603095 3.273285 4.553719 5.070186 4.437526 13 O 3.639639 4.298389 5.645550 5.900602 4.796401 14 O 2.781380 3.114445 4.431084 5.253413 5.050543 15 H 2.124981 2.896221 4.146991 4.708710 4.138315 11 12 13 14 15 11 H 0.000000 12 N 2.721343 0.000000 13 O 2.604677 1.200294 0.000000 14 O 3.741183 1.199228 2.178693 0.000000 15 H 2.522478 2.126788 2.488488 3.064868 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169723 -0.441078 -0.596954 2 6 0 -0.667476 -1.653100 -0.498342 3 6 0 -1.935448 -1.590390 -0.022663 4 6 0 -2.454648 -0.345070 0.408337 5 6 0 -1.732431 0.848944 0.337780 6 6 0 -0.449089 0.828848 -0.152680 7 17 0 0.456714 2.248636 -0.296204 8 1 0 -2.179821 1.780364 0.659108 9 1 0 -3.459689 -0.312406 0.815876 10 1 0 -2.546523 -2.480455 0.049344 11 1 0 -0.212547 -2.587787 -0.804732 12 7 0 1.553135 -0.791200 0.225002 13 8 0 2.173847 -1.691780 -0.269344 14 8 0 1.776325 -0.139005 1.206315 15 1 0 0.577335 -0.330772 -1.607768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3494575 1.2768912 0.7393136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.6346803009 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.78D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198785/Gau-1503050.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.773948092 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 308 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 308 NOA= 40 NOB= 40 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.15715669D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.23D-14 2.08D-09 XBig12= 2.37D+02 1.21D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.23D-14 2.08D-09 XBig12= 8.10D+01 2.45D+00. 45 vectors produced by pass 2 Test12= 2.23D-14 2.08D-09 XBig12= 1.17D+00 1.68D-01. 45 vectors produced by pass 3 Test12= 2.23D-14 2.08D-09 XBig12= 8.28D-03 1.69D-02. 45 vectors produced by pass 4 Test12= 2.23D-14 2.08D-09 XBig12= 3.48D-05 5.71D-04. 45 vectors produced by pass 5 Test12= 2.23D-14 2.08D-09 XBig12= 9.34D-08 2.73D-05. 21 vectors produced by pass 6 Test12= 2.23D-14 2.08D-09 XBig12= 1.44D-10 1.03D-06. 3 vectors produced by pass 7 Test12= 2.23D-14 2.08D-09 XBig12= 1.61D-13 4.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 294 with 48 vectors. Isotropic polarizability for W= 0.000000 102.23 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.76901 -19.36424 -19.36206 -14.75330 -10.48427 Alpha occ. eigenvalues -- -10.45220 -10.43492 -10.42268 -10.40343 -10.39655 Alpha occ. eigenvalues -- -9.68279 -7.44735 -7.43877 -7.43622 -1.44158 Alpha occ. eigenvalues -- -1.27924 -1.12539 -1.06471 -1.00598 -0.96574 Alpha occ. eigenvalues -- -0.88225 -0.83084 -0.81169 -0.75482 -0.74596 Alpha occ. eigenvalues -- -0.72643 -0.71404 -0.69429 -0.68472 -0.65717 Alpha occ. eigenvalues -- -0.64911 -0.60150 -0.58030 -0.57927 -0.55170 Alpha occ. eigenvalues -- -0.52070 -0.51277 -0.50075 -0.49506 -0.47095 Alpha virt. eigenvalues -- -0.34516 -0.25585 -0.22900 -0.17306 -0.15810 Alpha virt. eigenvalues -- -0.14088 -0.12238 -0.11421 -0.09483 -0.09289 Alpha virt. eigenvalues -- -0.08702 -0.08616 -0.07770 -0.05833 -0.05044 Alpha virt. eigenvalues -- -0.04589 -0.04478 -0.02787 -0.01869 -0.01453 Alpha virt. eigenvalues -- -0.01006 -0.00738 -0.00349 0.00278 0.00760 Alpha virt. eigenvalues -- 0.01548 0.02121 0.02416 0.03566 0.04017 Alpha virt. eigenvalues -- 0.04243 0.04853 0.05207 0.05798 0.06844 Alpha virt. eigenvalues -- 0.07179 0.07721 0.08190 0.08532 0.10115 Alpha virt. eigenvalues -- 0.10305 0.11032 0.11528 0.11818 0.12962 Alpha virt. eigenvalues -- 0.13311 0.14526 0.15101 0.15227 0.16746 Alpha virt. eigenvalues -- 0.18269 0.18892 0.20550 0.20816 0.21761 Alpha virt. eigenvalues -- 0.24112 0.24677 0.24943 0.27268 0.27964 Alpha virt. eigenvalues -- 0.29032 0.29313 0.30811 0.31532 0.31963 Alpha virt. eigenvalues -- 0.32608 0.32791 0.33173 0.35147 0.36847 Alpha virt. eigenvalues -- 0.37146 0.37464 0.37970 0.39405 0.40522 Alpha virt. eigenvalues -- 0.41211 0.44081 0.45617 0.46324 0.46386 Alpha virt. eigenvalues -- 0.47109 0.48197 0.48621 0.49448 0.51621 Alpha virt. eigenvalues -- 0.52006 0.54568 0.56914 0.58771 0.59024 Alpha virt. eigenvalues -- 0.59264 0.61193 0.61513 0.63274 0.64006 Alpha virt. eigenvalues -- 0.65499 0.66604 0.67912 0.71371 0.71959 Alpha virt. eigenvalues -- 0.73240 0.78547 0.79542 0.81518 0.84063 Alpha virt. eigenvalues -- 0.85138 0.88414 0.90000 0.91411 0.93360 Alpha virt. eigenvalues -- 0.94485 0.96591 0.97432 0.98598 0.99463 Alpha virt. eigenvalues -- 1.01962 1.02889 1.02960 1.04593 1.06846 Alpha virt. eigenvalues -- 1.07972 1.08592 1.10206 1.11445 1.12163 Alpha virt. eigenvalues -- 1.13701 1.16059 1.18354 1.20970 1.24648 Alpha virt. eigenvalues -- 1.28517 1.29267 1.32141 1.32931 1.35425 Alpha virt. eigenvalues -- 1.36380 1.37997 1.42190 1.43275 1.43902 Alpha virt. eigenvalues -- 1.46748 1.49515 1.51577 1.53891 1.55107 Alpha virt. eigenvalues -- 1.57858 1.62322 1.63954 1.69919 1.74644 Alpha virt. eigenvalues -- 1.75507 1.87099 1.90269 1.92652 1.94418 Alpha virt. eigenvalues -- 2.01869 2.04898 2.06686 2.11036 2.12051 Alpha virt. eigenvalues -- 2.16082 2.19222 2.20495 2.22641 2.23696 Alpha virt. eigenvalues -- 2.30399 2.31378 2.34692 2.37285 2.40220 Alpha virt. eigenvalues -- 2.41580 2.42434 2.44380 2.47685 2.48423 Alpha virt. eigenvalues -- 2.53083 2.56008 2.56221 2.58782 2.60674 Alpha virt. eigenvalues -- 2.63821 2.63956 2.67180 2.69760 2.71880 Alpha virt. eigenvalues -- 2.78051 2.84775 2.89356 2.92777 2.95147 Alpha virt. eigenvalues -- 2.96324 2.99210 2.99538 3.05535 3.06561 Alpha virt. eigenvalues -- 3.07885 3.10344 3.11614 3.15677 3.19499 Alpha virt. eigenvalues -- 3.20634 3.24439 3.26498 3.29217 3.31284 Alpha virt. eigenvalues -- 3.35615 3.36644 3.37295 3.39084 3.39417 Alpha virt. eigenvalues -- 3.44173 3.44898 3.49838 3.50904 3.53991 Alpha virt. eigenvalues -- 3.58291 3.58458 3.61163 3.64054 3.66986 Alpha virt. eigenvalues -- 3.69663 3.71039 3.77209 3.81158 3.86119 Alpha virt. eigenvalues -- 4.08067 4.17469 4.22342 4.24427 4.37745 Alpha virt. eigenvalues -- 4.46593 4.53307 4.60917 4.62107 4.74608 Alpha virt. eigenvalues -- 4.78679 4.86032 4.88465 4.93317 4.93507 Alpha virt. eigenvalues -- 5.10309 5.22826 5.78362 6.15921 6.54544 Alpha virt. eigenvalues -- 6.58398 6.61406 6.62651 6.75485 6.78695 Alpha virt. eigenvalues -- 6.83741 6.97278 7.08028 7.08980 9.70485 Alpha virt. eigenvalues -- 23.39714 23.66748 23.68594 23.80130 23.81730 Alpha virt. eigenvalues -- 23.97570 25.73663 26.16125 27.30599 35.35413 Alpha virt. eigenvalues -- 49.73892 49.81596 215.70471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.303708 -2.492662 0.334460 -1.337959 -0.889653 -1.843722 2 C -2.492662 8.949338 -0.512020 0.448510 -2.272469 1.178619 3 C 0.334460 -0.512020 6.455024 0.250620 0.804553 -1.669959 4 C -1.337959 0.448510 0.250620 6.043315 0.712240 -0.471904 5 C -0.889653 -2.272469 0.804553 0.712240 12.838961 -4.306217 6 C -1.843722 1.178619 -1.669959 -0.471904 -4.306217 12.161584 7 Cl 0.510185 0.306462 0.047695 -0.104158 -0.278224 -0.522911 8 H -0.006433 0.005665 0.013242 -0.032962 0.379201 -0.015488 9 H 0.005343 0.010183 -0.050865 0.417054 -0.058983 0.026066 10 H 0.015455 -0.049784 0.423000 -0.056147 0.017067 0.004344 11 H -0.009923 0.396053 -0.044355 0.014905 -0.001730 0.004400 12 N -0.268153 0.279933 0.016969 0.014042 -0.299757 0.146663 13 O -0.153993 0.017618 0.060263 -0.000836 -0.000667 0.047211 14 O -0.022135 -0.107316 -0.038790 0.030927 0.032187 0.187277 15 H 0.474435 -0.043766 0.026949 -0.008121 -0.012245 -0.092055 7 8 9 10 11 12 1 C 0.510185 -0.006433 0.005343 0.015455 -0.009923 -0.268153 2 C 0.306462 0.005665 0.010183 -0.049784 0.396053 0.279933 3 C 0.047695 0.013242 -0.050865 0.423000 -0.044355 0.016969 4 C -0.104158 -0.032962 0.417054 -0.056147 0.014905 0.014042 5 C -0.278224 0.379201 -0.058983 0.017067 -0.001730 -0.299757 6 C -0.522911 -0.015488 0.026066 0.004344 0.004400 0.146663 7 Cl 16.772144 0.001270 -0.000121 0.000395 -0.000272 0.067542 8 H 0.001270 0.481347 -0.003845 -0.000172 0.000034 0.001062 9 H -0.000121 -0.003845 0.482466 -0.003522 -0.000163 0.000060 10 H 0.000395 -0.000172 -0.003522 0.494585 -0.004295 -0.000333 11 H -0.000272 0.000034 -0.000163 -0.004295 0.458674 -0.008667 12 N 0.067542 0.001062 0.000060 -0.000333 -0.008667 5.929490 13 O 0.008232 0.000010 -0.000006 0.000047 0.006383 0.426798 14 O -0.055664 0.000031 -0.000064 0.000057 -0.000066 0.391398 15 H -0.002655 0.000017 0.000016 -0.000185 -0.002341 0.000608 13 14 15 1 C -0.153993 -0.022135 0.474435 2 C 0.017618 -0.107316 -0.043766 3 C 0.060263 -0.038790 0.026949 4 C -0.000836 0.030927 -0.008121 5 C -0.000667 0.032187 -0.012245 6 C 0.047211 0.187277 -0.092055 7 Cl 0.008232 -0.055664 -0.002655 8 H 0.000010 0.000031 0.000017 9 H -0.000006 -0.000064 0.000016 10 H 0.000047 0.000057 -0.000185 11 H 0.006383 -0.000066 -0.002341 12 N 0.426798 0.391398 0.000608 13 O 7.742621 -0.045917 -0.015646 14 O -0.045917 7.756005 -0.000839 15 H -0.015646 -0.000839 0.445507 Mulliken charges: 1 1 C -0.618951 2 C -0.114363 3 C -0.116785 4 C 0.080475 5 C -0.664264 6 C 1.166093 7 Cl 0.250080 8 H 0.177022 9 H 0.176380 10 H 0.159488 11 H 0.191365 12 N 0.302347 13 O -0.092118 14 O -0.127092 15 H 0.230324 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.388628 2 C 0.077003 3 C 0.042703 4 C 0.256854 5 C -0.487242 6 C 1.166093 7 Cl 0.250080 12 N 0.302347 13 O -0.092118 14 O -0.127092 APT charges: 1 1 C -0.403471 2 C 0.098640 3 C -0.237755 4 C 0.558869 5 C -0.413416 6 C 0.635356 7 Cl -0.202266 8 H 0.116739 9 H 0.112598 10 H 0.113453 11 H 0.114345 12 N 1.515130 13 O -0.637589 14 O -0.553566 15 H 0.182935 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.220537 2 C 0.212985 3 C -0.124302 4 C 0.671467 5 C -0.296677 6 C 0.635356 7 Cl -0.202266 12 N 1.515130 13 O -0.637589 14 O -0.553566 Electronic spatial extent (au): = 1480.2235 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0667 Y= -0.7844 Z= -1.2813 Tot= 6.2500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8725 YY= -46.4166 ZZ= -59.4006 XY= 5.4134 XZ= -5.3932 YZ= 1.0657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3574 YY= 3.8133 ZZ= -9.1707 XY= 5.4134 XZ= -5.3932 YZ= 1.0657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.2994 YYY= 1.9340 ZZZ= -2.7223 XYY= -7.8924 XXY= -0.8774 XXZ= 10.8007 XZZ= 4.8629 YZZ= 0.4001 YYZ= -1.8837 XYZ= -2.7244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -735.9948 YYYY= -687.4664 ZZZZ= -154.0580 XXXY= 29.2278 XXXZ= -40.3514 YYYX= 35.1193 YYYZ= 4.7203 ZZZX= -3.3202 ZZZY= -0.1759 XXYY= -245.5731 XXZZ= -172.3922 YYZZ= -157.3059 XXYZ= -2.0012 YYXZ= -2.7651 ZZXY= -5.1492 N-N= 5.926346803009D+02 E-N=-3.283535116051D+03 KE= 8.940879330583D+02 Exact polarizability: 124.182 5.018 118.350 -6.033 5.153 64.151 Approx polarizability: 225.231 12.993 220.788 -16.745 22.162 119.870 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0385 -5.9135 0.0018 0.0025 0.0028 2.6365 Low frequencies --- 45.7886 70.9862 155.1401 Diagonal vibrational polarizability: 94.5959766 18.8480525 9.8587214 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 -- 45.7837 70.9805 155.1400 Red. masses -- 12.9787 5.4839 12.9895 Frc consts -- 0.0160 0.0163 0.1842 IR Inten -- 0.0628 9.8078 0.5233 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.09 -0.02 -0.07 0.13 -0.10 -0.06 -0.20 2 6 0.01 -0.01 0.05 -0.02 -0.07 0.27 -0.09 -0.07 -0.14 3 6 -0.05 -0.01 -0.11 -0.07 0.00 0.10 -0.01 -0.06 0.06 4 6 -0.10 -0.01 -0.18 -0.14 0.07 -0.17 0.05 -0.05 0.13 5 6 -0.09 -0.02 -0.08 -0.11 0.05 -0.21 0.03 -0.04 0.01 6 6 -0.03 -0.01 0.06 -0.02 -0.02 0.01 -0.03 -0.07 -0.12 7 17 -0.04 0.00 0.15 0.05 -0.07 0.08 0.24 -0.23 0.15 8 1 -0.12 -0.02 -0.13 -0.14 0.10 -0.38 0.09 -0.05 0.14 9 1 -0.15 -0.00 -0.30 -0.20 0.14 -0.35 0.13 -0.06 0.32 10 1 -0.05 -0.01 -0.17 -0.08 0.01 0.16 -0.01 -0.05 0.15 11 1 0.06 -0.02 0.14 0.02 -0.11 0.44 -0.14 -0.06 -0.24 12 7 0.08 0.01 -0.03 0.04 0.05 -0.07 -0.15 0.19 -0.09 13 8 -0.22 -0.33 0.20 0.12 0.17 -0.20 0.01 0.19 0.13 14 8 0.46 0.37 -0.36 0.04 -0.03 -0.01 -0.29 0.41 -0.19 15 1 -0.04 0.00 0.07 -0.20 -0.15 0.05 -0.10 -0.08 -0.20 4 5 6 A A A Frequencies -- 178.8610 269.7990 286.8923 Red. masses -- 5.3509 6.5743 7.2506 Frc consts -- 0.1009 0.2820 0.3516 IR Inten -- 1.9710 43.6553 5.1824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.14 -0.11 -0.01 -0.15 0.09 -0.20 -0.07 2 6 -0.09 -0.01 -0.01 -0.18 0.07 -0.20 -0.08 -0.11 0.09 3 6 -0.18 0.06 -0.27 -0.10 0.08 0.08 -0.11 0.07 -0.00 4 6 -0.09 0.03 -0.04 -0.07 0.07 0.14 0.03 0.14 -0.04 5 6 0.05 -0.03 0.28 -0.10 0.05 -0.13 0.23 -0.00 0.03 6 6 0.01 -0.06 0.17 -0.11 -0.03 -0.17 0.19 -0.09 -0.04 7 17 0.01 -0.09 -0.11 -0.06 -0.05 0.05 -0.14 0.13 0.08 8 1 0.13 -0.05 0.42 -0.03 0.10 -0.17 0.38 0.05 0.08 9 1 -0.12 0.05 -0.14 0.02 0.06 0.36 0.02 0.29 -0.09 10 1 -0.30 0.12 -0.54 -0.09 0.08 0.14 -0.22 0.15 0.00 11 1 -0.12 -0.03 -0.02 -0.36 0.06 -0.42 -0.17 -0.20 0.22 12 7 0.05 0.05 0.05 0.23 -0.07 0.12 0.02 -0.10 -0.12 13 8 0.12 0.12 -0.01 0.26 0.01 0.07 0.24 -0.08 0.10 14 8 0.08 0.08 0.02 0.19 -0.02 0.06 -0.20 0.04 -0.15 15 1 -0.06 -0.01 0.12 0.21 -0.03 -0.01 -0.08 -0.32 -0.16 7 8 9 A A A Frequencies -- 394.2028 422.3577 437.3095 Red. masses -- 3.5547 10.0661 4.5090 Frc consts -- 0.3255 1.0580 0.5081 IR Inten -- 21.4841 26.2425 31.3453 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.17 -0.24 0.03 -0.03 0.08 0.01 0.21 2 6 -0.06 -0.09 0.00 -0.17 -0.05 0.02 -0.01 0.07 -0.15 3 6 -0.12 -0.04 -0.16 -0.18 -0.29 0.08 0.06 0.02 0.04 4 6 0.12 -0.06 0.18 -0.14 -0.25 -0.07 0.01 -0.01 0.08 5 6 0.02 -0.01 -0.19 -0.07 -0.17 0.07 -0.14 0.07 -0.11 6 6 0.05 0.00 -0.08 -0.04 0.14 0.05 0.03 0.01 0.31 7 17 0.02 0.07 0.01 0.23 0.28 -0.05 0.00 -0.02 -0.04 8 1 -0.02 -0.01 -0.25 -0.27 -0.29 0.15 -0.31 0.12 -0.49 9 1 0.31 -0.07 0.65 -0.19 -0.14 -0.21 -0.01 -0.07 0.05 10 1 -0.22 0.02 -0.29 -0.11 -0.34 0.11 0.06 0.02 -0.04 11 1 -0.07 -0.08 -0.03 -0.04 0.03 -0.04 -0.10 0.12 -0.45 12 7 -0.07 0.02 0.04 0.06 -0.10 0.02 -0.02 -0.09 -0.08 13 8 -0.07 0.06 -0.05 0.16 -0.03 0.06 0.14 -0.06 0.04 14 8 0.05 0.02 0.03 -0.02 0.00 -0.06 -0.12 0.02 -0.12 15 1 -0.02 -0.19 0.12 -0.17 -0.05 -0.01 -0.12 0.30 0.15 10 11 12 A A A Frequencies -- 477.1476 603.3944 662.7940 Red. masses -- 3.6113 6.9583 5.3537 Frc consts -- 0.4844 1.4927 1.3857 IR Inten -- 2.6502 2.0948 44.2742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.02 0.26 0.13 -0.04 -0.06 -0.01 -0.06 2 6 -0.12 -0.08 -0.18 -0.09 0.34 0.07 -0.05 -0.16 -0.01 3 6 0.02 -0.08 0.18 -0.15 0.02 0.06 -0.04 -0.07 0.01 4 6 0.03 0.04 -0.11 -0.26 -0.10 0.10 0.08 0.02 0.01 5 6 0.13 -0.03 -0.01 0.11 -0.32 -0.12 -0.01 0.06 -0.03 6 6 0.14 -0.08 0.09 0.18 -0.11 0.01 0.03 0.00 0.11 7 17 -0.02 0.03 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.01 8 1 0.10 0.02 -0.18 0.20 -0.23 -0.27 -0.10 0.07 -0.17 9 1 -0.12 0.20 -0.48 -0.25 0.13 0.11 0.05 0.06 -0.09 10 1 -0.04 -0.03 0.25 0.12 -0.18 -0.09 -0.24 0.05 -0.13 11 1 -0.27 -0.03 -0.54 -0.17 0.32 0.04 -0.15 -0.10 -0.32 12 7 -0.08 0.01 0.10 0.06 0.12 -0.08 0.18 0.33 -0.25 13 8 -0.10 0.10 -0.06 -0.06 -0.02 0.01 -0.06 -0.05 0.15 14 8 0.09 0.05 0.05 -0.03 -0.01 0.04 0.02 -0.13 0.12 15 1 0.14 -0.01 0.09 0.11 0.03 -0.12 -0.57 0.04 -0.27 13 14 15 A A A Frequencies -- 707.6410 744.7867 786.5981 Red. masses -- 3.7677 2.4216 7.1509 Frc consts -- 1.1116 0.7914 2.6068 IR Inten -- 38.4557 16.8523 229.9881 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.14 0.08 0.04 -0.07 -0.14 -0.17 -0.03 -0.10 2 6 0.06 -0.10 -0.04 0.02 -0.10 -0.08 0.09 -0.05 0.08 3 6 0.10 0.10 0.07 0.01 0.08 -0.06 0.03 0.07 -0.03 4 6 -0.18 0.01 0.07 -0.12 0.02 0.03 0.01 -0.00 0.08 5 6 -0.12 -0.01 0.11 -0.08 0.00 -0.02 -0.00 -0.01 -0.03 6 6 -0.13 -0.04 -0.16 0.03 -0.10 0.16 0.03 -0.14 0.11 7 17 0.05 0.06 0.00 0.03 0.04 -0.01 0.01 0.04 -0.00 8 1 -0.03 0.03 0.13 0.03 0.04 0.02 -0.08 0.10 -0.46 9 1 -0.32 -0.10 -0.25 0.01 -0.13 0.36 -0.08 -0.02 -0.14 10 1 -0.02 0.14 -0.35 0.21 -0.01 0.48 -0.13 0.15 -0.44 11 1 -0.32 -0.14 -0.50 0.09 -0.28 0.56 -0.06 -0.04 -0.19 12 7 0.00 0.05 -0.05 -0.03 0.02 0.01 0.36 -0.04 0.15 13 8 -0.02 -0.02 -0.01 -0.02 0.03 0.01 -0.12 -0.15 -0.25 14 8 -0.01 -0.01 0.01 0.04 -0.01 0.02 -0.21 0.22 0.11 15 1 0.14 -0.21 0.03 0.13 0.16 -0.08 0.14 -0.00 0.05 16 17 18 A A A Frequencies -- 822.6274 906.5181 932.3854 Red. masses -- 2.3495 1.6030 3.2639 Frc consts -- 0.9367 0.7761 1.6718 IR Inten -- 57.3591 12.3539 22.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.16 -0.11 -0.03 0.02 0.23 0.05 -0.19 2 6 -0.07 0.00 -0.11 0.05 0.03 0.04 -0.03 -0.05 0.10 3 6 -0.04 -0.05 0.01 0.07 0.05 0.03 -0.09 -0.15 0.06 4 6 0.00 0.02 -0.11 -0.04 0.01 -0.05 0.03 -0.00 -0.02 5 6 -0.00 0.03 0.00 -0.02 -0.03 -0.12 -0.11 0.13 -0.06 6 6 -0.03 0.04 -0.06 0.03 -0.06 0.05 0.02 0.11 0.11 7 17 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 8 1 0.15 -0.08 0.52 0.36 -0.13 0.68 -0.02 -0.04 0.58 9 1 0.17 -0.02 0.29 0.09 -0.08 0.29 0.08 0.03 0.10 10 1 0.14 -0.13 0.61 0.05 0.06 -0.17 -0.32 -0.03 -0.38 11 1 0.04 -0.04 0.18 -0.07 0.11 -0.36 -0.21 -0.05 -0.19 12 7 0.13 0.04 -0.03 -0.01 -0.00 0.00 -0.02 -0.04 0.04 13 8 -0.02 -0.08 -0.06 -0.00 0.02 0.02 0.00 -0.02 -0.05 14 8 -0.07 0.05 0.04 0.01 -0.01 -0.01 0.00 0.05 0.02 15 1 0.09 0.06 0.17 -0.21 -0.10 -0.03 0.30 0.03 -0.15 19 20 21 A A A Frequencies -- 1014.5807 1025.7648 1051.3251 Red. masses -- 1.5027 2.0922 2.3142 Frc consts -- 0.9114 1.2970 1.5070 IR Inten -- 4.0149 2.9127 19.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.04 0.01 -0.02 -0.00 0.02 -0.12 -0.02 2 6 -0.02 0.06 0.10 -0.09 0.02 -0.03 -0.07 0.18 -0.06 3 6 -0.01 0.05 -0.08 0.03 0.17 0.07 0.04 -0.08 0.08 4 6 0.06 -0.03 -0.06 0.16 -0.06 -0.03 0.04 -0.02 -0.09 5 6 -0.03 0.00 0.05 -0.04 -0.13 -0.05 -0.03 0.11 0.07 6 6 -0.01 0.00 0.02 -0.03 0.04 0.03 -0.03 -0.13 0.01 7 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 8 1 -0.26 -0.04 -0.15 -0.31 -0.37 0.25 -0.04 0.19 -0.13 9 1 0.13 -0.17 0.10 0.07 -0.12 -0.30 0.17 -0.22 0.24 10 1 0.23 -0.06 0.51 -0.25 0.36 -0.12 0.00 -0.10 -0.53 11 1 -0.34 0.09 -0.44 -0.26 -0.20 0.43 0.15 0.14 0.43 12 7 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.02 -0.00 13 8 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 14 8 0.01 0.01 0.02 0.00 0.00 0.01 0.01 -0.00 0.01 15 1 -0.18 -0.34 -0.17 0.05 0.02 0.01 -0.13 -0.38 -0.11 22 23 24 A A A Frequencies -- 1051.8329 1092.6294 1132.8201 Red. masses -- 1.5960 2.0123 1.6385 Frc consts -- 1.0403 1.4154 1.2388 IR Inten -- 4.1950 83.4820 79.1420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.00 -0.01 0.03 0.01 -0.08 -0.07 -0.01 2 6 0.01 -0.07 0.01 0.00 0.03 0.08 -0.00 0.01 -0.00 3 6 0.02 0.03 0.07 -0.06 -0.02 -0.01 0.03 0.01 -0.01 4 6 -0.06 0.03 -0.14 0.09 -0.00 -0.03 -0.05 -0.02 0.02 5 6 0.04 -0.08 0.07 -0.02 0.02 0.00 0.01 0.03 -0.01 6 6 0.00 0.05 -0.01 -0.09 -0.19 0.01 0.09 0.14 0.04 7 17 -0.00 -0.01 -0.00 0.02 0.03 -0.00 -0.01 -0.02 0.00 8 1 -0.19 -0.05 -0.36 0.09 0.07 -0.00 -0.13 -0.04 0.02 9 1 0.29 -0.08 0.71 0.10 -0.01 -0.03 -0.05 -0.09 0.02 10 1 -0.20 0.16 -0.21 -0.13 0.04 0.14 0.20 -0.11 -0.10 11 1 -0.10 -0.09 -0.11 -0.11 0.07 -0.19 -0.06 -0.03 0.04 12 7 -0.00 -0.00 0.00 0.02 0.03 -0.03 0.03 0.04 -0.03 13 8 0.00 -0.00 0.00 -0.02 0.04 0.04 -0.02 0.02 0.02 14 8 -0.00 -0.00 -0.01 -0.02 -0.06 -0.07 -0.02 -0.04 -0.03 15 1 0.10 0.18 0.05 0.74 0.35 0.36 0.71 -0.52 0.28 25 26 27 A A A Frequencies -- 1195.3964 1204.5551 1310.6977 Red. masses -- 1.2207 1.1226 1.4823 Frc consts -- 1.0277 0.9597 1.5003 IR Inten -- 12.5434 16.2441 33.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 -0.04 -0.00 -0.02 -0.12 -0.01 2 6 0.05 0.01 -0.03 -0.01 0.02 0.02 -0.01 0.02 0.03 3 6 -0.03 -0.01 0.01 0.03 -0.03 -0.02 -0.02 0.01 0.01 4 6 0.02 0.07 0.01 0.02 0.06 0.00 -0.03 0.02 0.01 5 6 -0.04 -0.06 0.00 -0.00 -0.02 -0.00 -0.01 0.05 0.02 6 6 -0.03 -0.02 0.03 -0.03 -0.00 -0.00 0.13 -0.00 -0.07 7 17 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 8 1 -0.31 -0.22 0.07 -0.23 -0.16 0.06 -0.50 -0.23 0.16 9 1 0.06 0.50 0.07 0.07 0.59 0.08 -0.06 -0.32 -0.04 10 1 -0.24 0.13 0.12 0.44 -0.32 -0.23 -0.01 -0.00 -0.01 11 1 0.53 0.26 -0.12 -0.33 -0.15 0.08 0.28 0.21 -0.11 12 7 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.06 -0.34 -0.03 -0.03 0.25 0.03 -0.03 0.62 0.06 28 29 30 A A A Frequencies -- 1340.1651 1382.8294 1442.5894 Red. masses -- 5.3814 3.1158 1.6891 Frc consts -- 5.6946 3.5104 2.0710 IR Inten -- 222.7992 19.5742 27.6591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.05 -0.02 0.27 0.05 0.05 -0.00 -0.02 2 6 -0.04 0.03 0.05 -0.11 -0.10 0.01 -0.10 -0.10 0.02 3 6 0.01 0.04 0.00 0.05 -0.00 -0.02 -0.07 0.10 0.04 4 6 0.03 -0.01 -0.01 0.01 0.10 0.01 0.05 0.03 -0.02 5 6 0.02 -0.06 -0.01 -0.06 0.03 0.02 0.02 -0.05 -0.01 6 6 -0.10 0.04 0.04 0.13 -0.19 -0.06 -0.08 0.04 0.04 7 17 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 8 1 0.37 0.14 -0.13 -0.51 -0.24 0.16 0.17 0.03 -0.06 9 1 0.03 -0.00 -0.01 -0.02 -0.28 -0.04 0.04 -0.23 -0.05 10 1 0.11 -0.03 -0.05 0.29 -0.18 -0.13 0.55 -0.34 -0.27 11 1 0.26 0.25 -0.14 -0.02 -0.06 0.02 0.52 0.25 -0.15 12 7 -0.25 0.10 -0.16 -0.06 0.01 -0.03 0.04 -0.01 0.03 13 8 0.17 -0.23 -0.10 0.05 -0.06 -0.02 -0.02 0.03 0.01 14 8 0.07 0.14 0.24 0.01 0.03 0.03 -0.01 -0.02 -0.03 15 1 0.50 0.20 0.23 0.10 -0.49 0.02 -0.01 0.02 -0.04 31 32 33 A A A Frequencies -- 1471.0075 1547.5665 1634.3748 Red. masses -- 4.4015 2.8866 5.2404 Frc consts -- 5.6115 4.0731 8.2474 IR Inten -- 380.2159 18.0651 122.9865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.00 -0.04 -0.01 0.06 0.01 -0.03 2 6 0.18 -0.02 -0.07 0.07 0.06 -0.02 -0.33 -0.04 0.11 3 6 -0.19 0.12 0.09 -0.01 -0.14 -0.02 0.34 -0.05 -0.13 4 6 -0.07 -0.20 -0.01 -0.01 0.28 0.05 -0.13 -0.08 0.04 5 6 0.29 0.21 -0.08 0.13 -0.09 -0.07 0.22 0.10 -0.07 6 6 -0.15 -0.08 0.05 -0.15 0.03 0.06 -0.16 -0.00 0.06 7 17 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.64 -0.34 0.20 -0.17 -0.30 0.01 -0.26 -0.19 0.07 9 1 -0.06 0.03 0.03 -0.11 -0.77 -0.10 -0.12 0.23 0.10 10 1 0.17 -0.16 -0.09 -0.12 -0.09 0.03 -0.23 0.41 0.15 11 1 -0.05 -0.18 -0.02 -0.22 -0.11 0.07 0.26 0.33 -0.03 12 7 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.03 13 8 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.02 -0.03 15 1 -0.03 -0.17 -0.03 0.01 -0.08 -0.01 0.05 0.05 -0.01 34 35 36 A A A Frequencies -- 1697.9580 3049.2848 3181.6559 Red. masses -- 13.5579 1.0817 1.0916 Frc consts -- 23.0301 5.9261 6.5104 IR Inten -- 298.2701 35.3581 2.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 0.03 0.01 -0.07 0.00 0.00 -0.00 2 6 0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 3 6 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 4 6 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.08 0.00 0.03 5 6 -0.04 -0.03 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 6 6 0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.06 0.03 -0.02 -0.00 0.00 -0.00 -0.08 0.16 0.06 9 1 0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.88 -0.03 -0.36 10 1 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.11 -0.16 0.01 11 1 -0.09 -0.04 0.03 0.01 -0.01 -0.00 -0.04 0.09 0.03 12 7 -0.14 0.57 0.55 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 8 0.19 -0.27 -0.15 0.00 -0.00 0.00 0.00 0.00 0.00 14 8 -0.07 -0.21 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.20 0.11 -0.08 -0.39 -0.10 0.91 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3193.4860 3206.4768 3210.1876 Red. masses -- 1.0908 1.0942 1.0979 Frc consts -- 6.5540 6.6283 6.6658 IR Inten -- 12.5799 13.7068 8.2854 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 0.03 -0.07 -0.02 0.01 -0.01 -0.00 0.02 -0.03 -0.01 3 6 0.01 0.03 -0.00 -0.02 -0.02 0.00 -0.05 -0.06 0.01 4 6 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.02 0.00 0.01 5 6 -0.00 0.00 0.00 0.03 -0.07 -0.02 -0.01 0.02 0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.02 -0.03 -0.01 -0.39 0.80 0.28 0.13 -0.27 -0.09 9 1 -0.15 0.01 0.06 -0.12 -0.00 0.05 0.18 -0.01 -0.07 10 1 -0.19 -0.28 0.02 0.18 0.26 -0.02 0.49 0.71 -0.06 11 1 -0.38 0.80 0.26 -0.06 0.11 0.04 -0.14 0.29 0.10 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 158.00088 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1337.382718 1413.386813 2441.103846 X 0.988102 0.152981 -0.015847 Y -0.152768 0.988164 0.013888 Z 0.017784 -0.011302 0.999778 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06476 0.06128 0.03548 Rotational constants (GHZ): 1.34946 1.27689 0.73931 Zero-point vibrational energy 271207.8 (Joules/Mol) 64.82022 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.87 102.13 223.21 257.34 388.18 (Kelvin) 412.77 567.17 607.68 629.19 686.51 868.15 953.61 1018.14 1071.58 1131.74 1183.58 1304.28 1341.49 1459.76 1475.85 1512.62 1513.35 1572.05 1629.88 1719.91 1733.09 1885.80 1928.20 1989.58 2075.56 2116.45 2226.60 2351.50 2442.98 4387.24 4577.69 4594.71 4613.40 4618.74 Zero-point correction= 0.103298 (Hartree/Particle) Thermal correction to Energy= 0.112016 Thermal correction to Enthalpy= 0.112960 Thermal correction to Gibbs Free Energy= 0.068187 Sum of electronic and zero-point Energies= -896.670650 Sum of electronic and thermal Energies= -896.661932 Sum of electronic and thermal Enthalpies= -896.660988 Sum of electronic and thermal Free Energies= -896.705762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.291 31.432 94.234 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 29.913 Vibrational 68.514 25.471 23.239 Vibration 1 0.595 1.979 4.992 Vibration 2 0.598 1.968 4.126 Vibration 3 0.620 1.897 2.608 Vibration 4 0.629 1.868 2.340 Vibration 5 0.674 1.729 1.597 Vibration 6 0.684 1.698 1.492 Vibration 7 0.761 1.483 0.984 Vibration 8 0.785 1.422 0.884 Vibration 9 0.798 1.389 0.835 Vibration 10 0.834 1.301 0.718 Vibration 11 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.432912D-31 -31.363600 -72.217358 Total V=0 0.141239D+17 16.149953 37.186642 Vib (Bot) 0.721207D-45 -45.141940 -103.943159 Vib (Bot) 1 0.451697D+01 0.654847 1.507841 Vib (Bot) 2 0.290524D+01 0.463181 1.066515 Vib (Bot) 3 0.130503D+01 0.115622 0.266230 Vib (Bot) 4 0.112338D+01 0.050527 0.116343 Vib (Bot) 5 0.716389D+00 -0.144851 -0.333532 Vib (Bot) 6 0.667692D+00 -0.175424 -0.403928 Vib (Bot) 7 0.454053D+00 -0.342893 -0.789540 Vib (Bot) 8 0.414985D+00 -0.381967 -0.879512 Vib (Bot) 9 0.396151D+00 -0.402140 -0.925961 Vib (Bot) 10 0.351369D+00 -0.454236 -1.045918 Vib (Bot) 11 0.246601D+00 -0.608004 -1.399982 Vib (V=0) 0.235295D+03 2.371613 5.460841 Vib (V=0) 1 0.504456D+01 0.702823 1.618310 Vib (V=0) 2 0.344795D+01 0.537561 1.237779 Vib (V=0) 3 0.189754D+01 0.278191 0.640558 Vib (V=0) 4 0.172963D+01 0.237953 0.547907 Vib (V=0) 5 0.137362D+01 0.137867 0.317450 Vib (V=0) 6 0.133415D+01 0.125206 0.288297 Vib (V=0) 7 0.117540D+01 0.070186 0.161608 Vib (V=0) 8 0.114978D+01 0.060614 0.139570 Vib (V=0) 9 0.113791D+01 0.056110 0.129197 Vib (V=0) 10 0.111111D+01 0.045759 0.105363 Vib (V=0) 11 0.105751D+01 0.024283 0.055913 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780626D+08 7.892443 18.173022 Rotational 0.768948D+06 5.885897 13.552779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000295 0.000004688 0.000001291 2 6 -0.000011978 -0.000002638 -0.000012176 3 6 0.000029368 0.000000657 0.000000387 4 6 -0.000026238 -0.000003516 0.000023170 5 6 0.000002434 0.000000999 -0.000017041 6 6 0.000008169 -0.000001619 -0.000002988 7 17 -0.000000174 0.000000388 -0.000001618 8 1 0.000001426 -0.000000007 0.000004071 9 1 0.000001935 -0.000001212 -0.000001433 10 1 -0.000002309 0.000001723 0.000000239 11 1 -0.000000400 0.000000344 0.000001150 12 7 -0.000030617 0.000019352 0.000019916 13 8 0.000015742 -0.000003482 -0.000006242 14 8 0.000013252 -0.000016204 -0.000011891 15 1 -0.000000906 0.000000527 0.000003164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030617 RMS 0.000010990 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023989 RMS 0.000005110 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 --- 0.00185 0.00280 0.01188 0.01274 0.01967 Eigenvalues --- 0.02187 0.02307 0.02664 0.02912 0.03199 Eigenvalues --- 0.04348 0.05628 0.07787 0.08996 0.11258 Eigenvalues --- 0.11523 0.12365 0.12745 0.15499 0.16954 Eigenvalues --- 0.17522 0.18858 0.19968 0.23544 0.26489 Eigenvalues --- 0.29243 0.31141 0.33285 0.34358 0.35690 Eigenvalues --- 0.35940 0.36095 0.36209 0.36569 0.41450 Eigenvalues --- 0.45545 0.53186 0.63547 0.83279 Angle between quadratic step and forces= 78.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013347 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78991 -0.00000 0.00000 -0.00001 -0.00001 2.78990 R2 2.79847 0.00001 0.00000 0.00003 0.00003 2.79849 R3 3.11204 0.00000 0.00000 -0.00002 -0.00002 3.11203 R4 2.07014 -0.00000 0.00000 -0.00001 -0.00001 2.07014 R5 2.56192 0.00001 0.00000 0.00003 0.00003 2.56196 R6 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R7 2.67658 -0.00002 0.00000 -0.00007 -0.00007 2.67651 R8 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R9 2.64038 0.00002 0.00000 0.00005 0.00005 2.64043 R10 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R11 2.59652 -0.00000 0.00000 -0.00002 -0.00002 2.59650 R12 2.04488 0.00000 0.00000 -0.00000 -0.00000 2.04488 R13 3.19407 0.00000 0.00000 0.00001 0.00001 3.19408 R14 2.26823 -0.00002 0.00000 -0.00003 -0.00003 2.26820 R15 2.26621 0.00002 0.00000 0.00005 0.00005 2.26626 A1 2.03421 0.00000 0.00000 0.00002 0.00002 2.03423 A2 1.84262 -0.00000 0.00000 -0.00006 -0.00006 1.84256 A3 1.93403 -0.00000 0.00000 -0.00001 -0.00001 1.93401 A4 1.96450 -0.00000 0.00000 -0.00004 -0.00004 1.96445 A5 1.92405 0.00000 0.00000 0.00005 0.00005 1.92410 A6 1.74100 0.00000 0.00000 0.00006 0.00006 1.74105 A7 2.11278 -0.00000 0.00000 -0.00000 -0.00000 2.11277 A8 2.03882 0.00000 0.00000 0.00002 0.00002 2.03884 A9 2.13141 -0.00000 0.00000 -0.00001 -0.00001 2.13139 A10 2.08321 -0.00000 0.00000 -0.00001 -0.00001 2.08320 A11 2.11005 -0.00000 0.00000 -0.00002 -0.00002 2.11003 A12 2.08974 0.00000 0.00000 0.00003 0.00003 2.08977 A13 2.14898 0.00000 0.00000 0.00002 0.00002 2.14901 A14 2.07181 0.00000 0.00000 0.00002 0.00002 2.07183 A15 2.06239 -0.00000 0.00000 -0.00005 -0.00005 2.06234 A16 2.08095 -0.00000 0.00000 -0.00001 -0.00001 2.08094 A17 2.10233 -0.00000 0.00000 -0.00004 -0.00004 2.10229 A18 2.09988 0.00000 0.00000 0.00005 0.00005 2.09993 A19 2.10589 -0.00000 0.00000 -0.00002 -0.00002 2.10587 A20 2.06113 0.00000 0.00000 -0.00001 -0.00001 2.06112 A21 2.11597 0.00000 0.00000 0.00003 0.00003 2.11600 A22 1.96966 0.00001 0.00000 0.00005 0.00005 1.96971 A23 2.03660 -0.00000 0.00000 -0.00004 -0.00004 2.03656 A24 2.27683 -0.00000 0.00000 -0.00002 -0.00002 2.27681 D1 -0.00064 0.00000 0.00000 -0.00002 -0.00002 -0.00066 D2 -3.12203 0.00000 0.00000 -0.00003 -0.00003 -3.12206 D3 2.19438 -0.00000 0.00000 -0.00012 -0.00012 2.19427 D4 -0.92701 -0.00000 0.00000 -0.00013 -0.00013 -0.92713 D5 -2.21954 -0.00000 0.00000 -0.00009 -0.00009 -2.21963 D6 0.94225 -0.00000 0.00000 -0.00010 -0.00010 0.94215 D7 0.01354 -0.00000 0.00000 0.00002 0.00002 0.01356 D8 -3.10712 -0.00000 0.00000 0.00000 0.00000 -3.10712 D9 -2.11891 0.00000 0.00000 0.00013 0.00013 -2.11878 D10 1.04361 0.00000 0.00000 0.00011 0.00011 1.04373 D11 2.23735 -0.00000 0.00000 0.00006 0.00006 2.23741 D12 -0.88331 -0.00000 0.00000 0.00004 0.00004 -0.88327 D13 1.10400 -0.00000 0.00000 0.00032 0.00032 1.10432 D14 -2.02391 -0.00000 0.00000 0.00036 0.00036 -2.02355 D15 -2.94185 -0.00000 0.00000 0.00026 0.00026 -2.94159 D16 0.21343 0.00000 0.00000 0.00030 0.00030 0.21373 D17 -0.90261 0.00000 0.00000 0.00033 0.00033 -0.90228 D18 2.25267 0.00000 0.00000 0.00037 0.00037 2.25304 D19 -0.01995 -0.00000 0.00000 0.00000 0.00000 -0.01995 D20 -3.14064 -0.00000 0.00000 -0.00003 -0.00003 -3.14067 D21 3.10035 -0.00000 0.00000 0.00001 0.00001 3.10037 D22 -0.02033 -0.00000 0.00000 -0.00002 -0.00002 -0.02035 D23 0.02985 -0.00000 0.00000 0.00001 0.00001 0.02986 D24 -3.10877 0.00000 0.00000 0.00002 0.00002 -3.10874 D25 -3.13240 0.00000 0.00000 0.00005 0.00005 -3.13235 D26 0.01216 0.00000 0.00000 0.00006 0.00006 0.01222 D27 -0.01688 0.00000 0.00000 -0.00001 -0.00001 -0.01689 D28 3.11756 -0.00000 0.00000 -0.00002 -0.00002 3.11754 D29 3.12175 -0.00000 0.00000 -0.00002 -0.00002 3.12173 D30 -0.02699 -0.00000 0.00000 -0.00003 -0.00003 -0.02702 D31 -0.00510 0.00000 0.00000 -0.00001 -0.00001 -0.00511 D32 3.11490 -0.00000 0.00000 0.00001 0.00001 3.11491 D33 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D34 -0.01955 0.00000 0.00000 0.00002 0.00002 -0.01953 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.974064D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4764 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4809 -DE/DX = 0.0 ! ! R3 R(1,12) 1.6468 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3557 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4164 -DE/DX = 0.0 ! ! R8 R(3,10) 1.082 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R10 R(4,9) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.374 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0821 -DE/DX = 0.0 ! ! R13 R(6,7) 1.6902 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2003 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1992 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5519 -DE/DX = 0.0 ! ! A2 A(2,1,12) 105.5745 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.8117 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.5574 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.2401 -DE/DX = 0.0 ! ! A6 A(12,1,15) 99.7518 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0531 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.8156 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.1207 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.359 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.8968 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.7334 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.1277 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7058 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1663 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2294 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.4549 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.3144 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.6586 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.0943 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.236 -DE/DX = 0.0 ! ! A22 A(1,12,13) 112.8532 -DE/DX = 0.0 ! ! A23 A(1,12,14) 116.6885 -DE/DX = 0.0 ! ! A24 A(13,12,14) 130.4525 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0365 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.879 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 125.7288 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -53.1136 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -127.1704 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 53.9871 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.7758 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -178.025 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -121.4046 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 59.7946 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.1909 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.6099 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 63.2545 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -115.9613 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -168.5558 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 12.2284 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -51.716 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 129.0682 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -1.143 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -179.9451 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.6372 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -1.1649 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 1.7103 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.1193 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.4734 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.697 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.9672 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 178.6229 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.8632 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -1.5466 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.2923 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 178.4705 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -179.883 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -1.1202 -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 0.245894D+01 0.625000D+01 0.208478D+02 x 0.112562D+01 0.286104D+01 0.954341D+01 y 0.115246D+01 0.292925D+01 0.977093D+01 z 0.185774D+01 0.472191D+01 0.157506D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.102228D+03 0.151486D+02 0.168551D+02 aniso 0.595984D+02 0.883158D+01 0.982646D+01 xx 0.112226D+03 0.166302D+02 0.185035D+02 yx 0.162452D+02 0.240730D+01 0.267848D+01 yy 0.683454D+02 0.101277D+02 0.112686D+02 zx 0.280233D+01 0.415262D+00 0.462042D+00 zy 0.173899D+01 0.257692D+00 0.286721D+00 zz 0.126112D+03 0.186878D+02 0.207930D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.18679024 0.03191600 0.32431491 6 -1.30485041 -1.50840728 2.10924917 6 -0.24392444 -2.46497589 4.23595355 6 2.34860005 -2.01469563 4.72600823 6 3.88462714 -0.56078323 3.14538965 6 2.87116218 0.46503390 0.98611226 17 4.62237504 2.29845966 -0.95653962 1 5.84658071 -0.23458032 3.62065661 1 3.19125553 -2.83844742 6.40393809 1 -1.34122831 -3.59470964 5.54005510 1 -3.26094575 -1.86007803 1.61514083 7 -0.15288836 -1.33913554 -2.44870831 8 -2.29919111 -1.32340954 -3.18218604 8 1.71735732 -2.20300609 -3.39296652 1 -0.75645022 1.83460252 -0.05792707 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.245894D+01 0.625000D+01 0.208478D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.245894D+01 0.625000D+01 0.208478D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.102228D+03 0.151486D+02 0.168551D+02 aniso 0.595984D+02 0.883158D+01 0.982646D+01 xx 0.108919D+03 0.161401D+02 0.179583D+02 yx 0.188328D+02 0.279074D+01 0.310512D+01 yy 0.771108D+02 0.114266D+02 0.127139D+02 zx 0.425082D+01 0.629906D+00 0.700865D+00 zy -0.174264D+02 -0.258232D+01 -0.287322D+01 zz 0.120653D+03 0.178790D+02 0.198931D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5Cl1N1O2(1+)\BESSELM AN\17-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C6H5O2NCl(+1) ortho arenium nitration chloroben zene\\1,1\C,0.163544104,0.0831306555,0.0764962245\C,0.0004223149,-0.09 08233253,1.5334640062\C,1.0718610893,-0.0748374393,2.3639572936\C,2.36 95949828,0.0875013376,1.8201906697\C,2.6084831078,0.2692530415,0.45558 65603\C,1.5467927182,0.2741786318,-0.4166009024\Cl,1.7737167596,0.5279 246615,-2.072196082\H,3.6168064854,0.4112616594,0.0894302245\H,3.22201 67734,0.0677898141,2.49119882\H,0.9494737735,-0.2034601603,3.431333600 2\H,-1.0080881217,-0.2496744141,1.8969849339\N,-0.5778167607,-1.217398 4654,-0.6098232037\O,-1.7567111207,-1.2532244939,-0.387045334\O,0.1208 694298,-1.9724820539,-1.2261291375\H,-0.485194455,0.8839075705,-0.2949 2549\\Version=ES64L-G16RevC.01\State=1-A\HF=-896.7739481\RMSD=6.141e-0 9\RMSF=1.099e-05\ZeroPoint=0.1032976\Thermal=0.1120159\ETot=-896.66193 22\HTot=-896.660988\GTot=-896.7057616\Dipole=1.1256209,1.1524565,1.857 7424\DipoleDeriv=-0.5608008,-0.3892428,-0.139241,-0.4277684,-0.3545387 ,-0.249164,-0.4086384,-0.3185002,-0.2950748,0.34181,0.040682,-0.089903 2,-0.0824452,-0.0809747,-0.0340922,0.6172744,0.2827646,0.035086,-0.913 6085,-0.2789487,0.3325943,-0.033501,-0.0330035,0.0530376,-0.2040495,-0 .0768394,0.2333465,0.6393589,0.1464511,-0.3854646,0.0604743,0.140536,- 0.1491758,-0.2010224,-0.1823604,0.896711,0.0936776,0.0789497,-0.574756 8,0.0530377,0.0002741,0.1303739,0.0179231,0.1753109,-1.3341997,0.34417 08,0.1350943,0.5523063,-0.0185609,0.022585,-0.2689638,-0.3422843,-0.48 69264,1.5393127,0.0539805,-0.0230863,0.0966059,-0.0352932,0.1013919,0. 1744958,0.2158933,0.2441775,-0.7621708,0.1259103,-0.0058568,0.0042277, 0.0017189,0.1484576,0.0306233,0.0137585,0.0061631,0.0758478,0.1127805, 0.0043987,0.011627,-0.0094888,0.1024058,-0.0184177,-0.0001634,0.001772 ,0.1226075,0.0855072,-0.0143817,0.0065111,0.0006192,0.1551836,0.014277 2,0.0047275,0.0059655,0.0996689,0.132598,0.0037869,-0.0304254,-0.00010 08,0.1115534,-0.0273638,-0.0302658,0.0005595,0.098883,2.1498911,0.3598 601,0.0880248,0.8600005,1.6218659,0.8987181,0.16506,0.8260209,0.773631 8,-1.2316121,-0.18549,-0.0441434,-0.2639558,-0.4268535,-0.1668055,0.03 95918,-0.1533513,-0.2543026,-0.5462032,0.1368396,0.1443314,-0.109032,- 0.7383888,-0.4394266,0.0453572,-0.3804802,-0.3761062,0.1725397,-0.0090 561,0.0277058,0.0042957,0.2295059,0.0518835,0.0668381,0.0557238,0.1467 588\Polar=112.2258558,16.2452349,68.3453876,2.8023295,1.7389947,126.11 15657\Quadrupole=0.9238552,-8.3656815,7.4418263,0.4605054,1.6560559,-1 .4265296\PG=C01 [X(C6H5Cl1N1O2)]\NImag=0\\0.50603980,-0.10929438,0.309 84300,-0.04375202,-0.11135384,0.46745085,-0.09605895,-0.00457689,0.024 28234,0.76869569,-0.00528338,-0.07081053,0.02114788,0.06225489,0.17468 101,0.04098820,0.03131639,-0.20339539,0.05525208,-0.03909054,0.5880723 3,-0.00661758,-0.00259539,-0.01894295,-0.30051291,-0.01093715,-0.13092 518,0.65203367,0.00005310,0.01621794,0.00324371,-0.00620969,-0.0636192 1,0.00797211,0.04137034,0.13426454,-0.02837936,0.00185215,-0.02863839, -0.16678726,0.00094879,-0.24631220,0.04758796,-0.06349798,0.76381204,0 .00325370,0.00114161,0.00521663,-0.05876534,-0.00369413,-0.01966968,-0 .25863893,-0.02299400,0.08832497,0.66871980,0.00307137,-0.01079896,-0. 00085496,-0.00658757,0.00428836,-0.00598391,-0.01639930,-0.06867468,0. 01748794,0.03249820,0.17068126,-0.00618677,-0.00340180,-0.00494557,0.0 0115638,-0.00391860,0.04344129,0.03097149,0.01247350,-0.15980134,0.043 38733,-0.05804763,0.67336740,-0.02318565,-0.00192039,-0.01545817,-0.00 606895,0.00115011,-0.01459802,0.01800904,-0.00236518,0.04094654,-0.141 53670,-0.01566199,0.06866003,0.74578405,-0.00216810,0.01893864,-0.0038 9955,0.00189873,-0.00322788,0.00299273,-0.00643012,0.00534757,0.004248 84,-0.00738212,-0.06742371,0.03669447,0.06176357,0.13629223,-0.0014199 9,0.00196476,0.01392704,-0.01346669,0.00124588,-0.02745275,0.05612053, 0.00633211,-0.00449543,0.00779126,0.02985403,-0.31441790,-0.01778621,- 0.06722642,0.65689416,-0.18628460,-0.00355840,0.04712868,0.00389758,-0 .00268861,0.02925345,-0.02864826,-0.00105460,-0.00783898,0.03210782,0. 00733817,-0.03681170,-0.29059405,-0.00947370,-0.10644266,0.57770059,-0 .01147883,-0.07947777,0.00803203,-0.00270932,0.00322942,0.00412861,-0. 00026865,-0.00370658,0.00014583,0.00285332,0.00200979,0.00617355,-0.00 921669,-0.06613396,-0.00057412,0.03424598,0.16799374,0.02524306,-0.004 55212,-0.10668823,0.03935581,0.00387733,-0.00195024,-0.01862861,-0.001 62299,-0.00270613,-0.00776886,0.00724384,-0.06219684,-0.13075895,0.002 09979,-0.17117413,0.07812699,-0.04069673,0.53193824,-0.00208380,-0.003 26100,0.02661751,-0.00500863,-0.00146261,-0.00066117,0.00088855,-0.000 04476,0.00032878,-0.00311434,-0.00075209,-0.00185492,0.00978413,0.0018 7681,-0.02099550,-0.04852818,-0.00320790,0.02276144,0.04576720,-0.0013 3147,0.00200314,0.00557784,-0.00136416,0.00098006,0.00104605,-0.001444 24,-0.00092077,-0.00083941,0.00141668,0.00654870,-0.00228103,0.0014164 6,0.01010193,0.00879421,-0.00595406,-0.03439499,0.02407345,0.00860086, 0.02076138,0.01699241,0.00725993,-0.01940858,-0.00056739,0.00123143,-0 .00798257,0.01249881,0.00136233,0.00259047,-0.01474301,-0.00237332,0.0 1536906,-0.00487219,0.00967232,-0.05956968,0.02584739,0.02540126,-0.19 923096,-0.02987999,-0.03720497,0.27122728,-0.00034634,-0.00041996,-0.0 0265630,0.00027586,0.00018392,-0.00064910,0.00179679,-0.00058799,-0.00 057936,0.00219283,-0.00015555,0.00028131,-0.30825348,-0.03659977,0.088 86952,-0.01857333,-0.00329409,0.00763734,0.00116297,0.00021253,0.00080 238,0.32195448,-0.00194588,0.00729335,0.00120908,0.00015795,-0.0003930 0,0.00000793,-0.00046210,0.00607481,0.00093891,-0.00345622,0.00320265, 0.00064080,-0.03631618,-0.04551939,0.01570588,0.00088423,0.00425267,-0 .00031340,0.00042694,-0.00311542,-0.00017940,0.03997874,0.03230951,-0. 00211416,0.00069858,-0.00267219,-0.00038253,-0.00007169,-0.00070823,-0 .00097188,0.00129286,-0.00467787,0.02993741,0.00422852,-0.00787083,0.0 9046447,0.01534589,-0.08925632,-0.02238446,-0.00312714,0.00964324,-0.0 0043753,-0.00057741,0.00070007,-0.09399509,-0.01728337,0.09337299,0.00 073588,0.00028968,0.00084193,-0.00492497,-0.00107879,0.00223586,-0.015 04260,0.00037239,-0.01789567,-0.23476411,0.00313907,-0.13603577,0.0096 0886,-0.00084719,0.00589622,0.00022721,-0.00066342,0.00173025,0.000228 19,0.00005110,0.00063748,0.00069354,0.00028549,0.00000516,0.24323736,0 .00040077,-0.00145837,0.00041981,-0.00080643,0.00569769,-0.00004902,-0 .00348680,0.01172386,-0.00078001,0.00314438,-0.05206800,0.00400371,0.0 0222339,0.01145707,0.00374069,-0.00111483,0.00700790,0.00167621,0.0004 3492,-0.00155928,-0.00050206,0.00048785,-0.00328479,-0.00061715,-0.001 64968,0.02679226,0.00045148,-0.00005577,0.00008225,0.00331273,0.001084 84,-0.00077355,0.01119574,0.00042335,0.01279331,-0.13545046,0.00452997 ,-0.16883271,-0.02359132,0.00123975,-0.01352873,0.00072661,0.00168684, -0.00496855,-0.00064869,-0.00024625,-0.00056993,0.00005830,-0.00057571 ,0.00092447,0.14363865,-0.00744692,0.17394311,-0.00357558,-0.00123309, -0.00206120,0.00639849,0.00317201,-0.02810069,-0.06226205,-0.00526105, 0.03184867,-0.00088091,-0.00382992,0.03077770,-0.00476479,-0.00080005, 0.00091948,-0.00106311,0.00000113,-0.00060901,0.00020580,-0.00002669,0 .00028333,0.00009252,-0.00017457,0.00122887,0.00094418,0.00027135,-0.0 0022857,0.06374014,-0.00154816,0.00965226,0.00025439,0.00036618,0.0038 8981,-0.00053929,-0.00548155,-0.04485916,0.03601541,-0.00055362,0.0022 9419,0.00370842,-0.00100637,0.00492102,0.00037169,0.00001520,-0.000379 55,0.00000951,0.00016458,-0.00048611,-0.00012609,0.00000220,0.00012078 ,0.00011365,0.00024591,-0.00237341,-0.00040717,0.00691338,0.03220779,- 0.00214196,0.00086474,0.00082870,0.00202984,0.00206668,-0.01359527,0.0 3189795,0.03549477,-0.33782620,0.00046760,0.00100230,-0.00520674,0.000 99329,0.00041328,0.00159899,-0.00023992,-0.00009860,0.00019635,0.00001 044,-0.00006903,0.00018013,-0.00014478,0.00000428,-0.00018253,0.000013 58,-0.00032730,0.00062035,-0.03312571,-0.03876685,0.35309795,0.0020552 8,-0.00006528,-0.00001085,-0.30505340,-0.04023022,0.08944307,-0.013968 37,-0.00323112,0.00900048,-0.00263923,-0.00110800,-0.00264273,-0.00009 374,0.00021850,-0.00105396,0.00142269,-0.00081800,-0.00047760,0.000241 70,0.00015327,-0.00072649,-0.00005990,0.00012132,0.00005839,-0.0005964 7,0.00000505,0.00058682,0.00081500,0.00069935,0.00022268,0.31777771,-0 .00357056,-0.00050452,0.00096759,-0.04147871,-0.04924738,0.01509620,0. 00170660,0.01144547,0.00188064,-0.00177880,0.00921549,0.00178910,-0.00 068610,-0.00046796,-0.00045490,0.00028510,0.00143801,0.00047002,-0.000 09541,0.00158051,-0.00023251,0.00007358,-0.00066697,-0.00012730,0.0000 9527,-0.00225658,-0.00015260,0.00052048,-0.00519791,-0.00066708,0.0443 5878,0.03239176,0.02757137,0.00312235,-0.00932035,0.09051829,0.0157947 5,-0.09046867,-0.02095441,-0.00247318,0.01239800,-0.00271782,0.0012824 1,-0.00383051,0.00050558,-0.00009778,0.00133326,-0.00286591,0.00007102 ,-0.00530247,0.00137342,0.00046537,-0.00064107,0.00006500,-0.00009205, 0.00010707,-0.00089317,-0.00030495,0.00047741,0.00029791,-0.00069641,0 .00077891,-0.09425808,-0.01871417,0.09214609,-0.02533684,0.02803706,0. 03015127,0.00000439,0.00366365,-0.02742606,0.00653577,-0.00240591,0.00 259898,-0.00178739,0.00039705,0.00040224,-0.00228737,-0.00103020,0.006 85242,-0.02843550,-0.02053414,-0.00667009,0.00125955,0.00272011,-0.002 60301,-0.00056806,0.00044422,-0.00047279,-0.00061242,0.00003828,-0.000 10517,0.00052925,-0.00059325,-0.00005612,0.00025661,0.00161163,0.00523 818,0.86619093,0.05152154,0.00622455,0.04536722,-0.00041026,0.00441501 ,-0.03407127,0.01655828,-0.00387752,0.00585795,-0.00690261,0.00000163, 0.00706248,0.00251141,-0.00529506,-0.00267854,-0.02547446,0.00173807,0 .02926191,0.00058482,0.00083689,-0.01169218,0.00071609,0.00011814,0.00 081137,-0.00053542,0.00072662,-0.00013492,0.00121122,-0.00058778,0.000 15533,0.00005373,0.00242018,0.00143622,-0.15201666,0.43170773,0.030983 48,0.03213399,-0.04689619,-0.01792367,-0.02614167,-0.03176317,0.006763 20,0.00037691,-0.00304818,0.00053328,-0.00024807,-0.00058068,0.0039124 8,-0.00222939,0.00180857,-0.01449805,0.01324795,0.01987578,0.00224897, -0.00031851,-0.00763908,0.00048105,-0.00071744,0.00054090,-0.00017122, 0.00024925,-0.00019526,-0.00073624,0.00185839,0.00003980,0.00041473,0. 00210956,0.00075000,-0.23295557,0.16927866,0.37602685,-0.05014495,-0.0 2994014,-0.00787487,-0.00308237,-0.00191635,0.00888831,-0.00005146,0.0 0158527,-0.00037815,-0.00127553,-0.00130993,0.00326313,-0.00326930,0.0 0190482,-0.00431915,0.00882507,-0.00540281,-0.00746167,-0.00053642,-0. 00078288,0.00074400,-0.00016666,0.00084763,-0.00036442,0.00030910,-0.0 0028950,0.00006390,-0.00023733,0.00024235,-0.00000596,-0.00033949,-0.0 0095696,-0.00275247,-0.56124804,-0.02341685,0.08725494,0.69366719,-0.0 3579732,-0.00814939,-0.00358814,-0.00238033,-0.00068378,0.00297245,-0. 00231132,0.00045653,-0.00084902,0.00109860,-0.00018163,-0.00071858,-0. 00181361,0.00118431,0.00147449,0.00091005,-0.00482941,-0.01027967,-0.0 0018112,0.00010118,0.00202739,-0.00035289,0.00021877,-0.00046951,0.000 09032,-0.00017728,0.00002303,-0.00027814,0.00012865,-0.00005518,-0.000 51567,-0.00080094,-0.00021021,-0.04098774,-0.10485480,-0.01182824,0.01 995423,0.09259424,-0.01020011,-0.00574506,0.01455352,-0.00057356,0.000 80634,-0.00180222,-0.00083690,-0.00135471,0.00126867,-0.00040363,0.000 06283,0.00010556,-0.00096405,0.00020091,0.00006791,0.00090235,-0.00369 073,-0.00345899,0.00002059,0.00058032,0.00100622,-0.00010679,0.0001859 4,-0.00010820,-0.00007306,0.00013720,0.00008837,0.00019196,-0.00028534 ,0.00000279,-0.00129273,0.00011170,0.00093369,0.07536238,-0.01489034,- 0.09832543,-0.12470855,0.03653698,0.07967740,0.01613918,0.00509962,0.0 0435572,-0.00145497,0.00012599,-0.00081315,0.00261913,-0.00010644,-0.0 0011411,-0.00082216,-0.00023661,0.00131656,0.00090022,-0.00131323,-0.0 0040745,-0.00250916,-0.00049418,0.00449001,-0.00119332,-0.00250811,-0. 00311057,0.00021079,0.00002219,0.00011894,0.00004610,0.00021630,-0.000 02309,-0.00001603,0.00008125,0.00001242,-0.00027419,0.00028277,-0.0010 0657,-0.25817916,0.14973595,0.13204644,-0.08237279,0.06431927,0.063578 73,0.32847971,-0.00001037,-0.03469863,-0.03928761,0.00033723,-0.007855 46,0.01195595,-0.00949617,0.00109777,-0.00309793,0.00500729,0.00055772 ,-0.00537500,0.00137536,0.00098782,0.00327049,0.00637640,-0.00363486,- 0.01161746,-0.00215086,-0.00286690,0.00485454,-0.00011543,-0.00026728, -0.00013148,0.00021634,-0.00029658,0.00002785,-0.00056103,0.00065245,0 .00004354,0.00017905,0.00000618,0.00008686,0.17388227,-0.29778813,-0.1 7939077,0.03648512,0.02011976,-0.01170120,-0.21193333,0.32371633,0.000 94636,-0.03230869,-0.00723951,0.00267252,-0.00165076,0.00778870,-0.005 78078,0.00066050,-0.00092110,0.00277341,0.00068018,-0.00279382,0.00056 328,0.00051192,0.00236582,0.00540759,-0.00247614,-0.00921202,0.0000375 2,0.00089229,0.00501284,-0.00015836,-0.00005418,-0.00018327,0.00010662 ,-0.00025082,0.00000391,-0.00011609,0.00002773,-0.00000298,0.00008736, -0.00067859,-0.00004032,0.14831285,-0.17608132,-0.21295069,0.04501656, -0.01702972,0.00646138,-0.19883065,0.23006136,0.21340025,-0.13458954,0 .12229693,-0.04783771,0.00165848,-0.00325933,-0.00321791,0.00385922,0. 00087963,0.00133651,-0.00204950,-0.00040289,0.00331574,-0.00403229,-0. 00161797,-0.00055781,-0.01954479,0.02098760,-0.00697011,0.00092662,-0. 00115938,-0.00130316,-0.00041200,-0.00081377,-0.00069039,-0.00008987,0 .00012494,0.00001306,0.00007443,0.00045255,0.00006665,0.00045580,-0.00 036768,-0.00012132,0.00367828,-0.01413679,0.00164618,-0.00007702,-0.00 175434,-0.00089664,-0.00157336,0.00040811,-0.00103820,0.15171555,0.117 38167,-0.16427470,0.07276454,0.00150838,-0.00134413,0.00224560,-0.0003 2243,-0.00097057,-0.00031210,-0.00039858,0.00034719,0.00119660,-0.0014 5379,-0.00116263,-0.00182024,-0.00073647,0.00488752,0.00037031,-0.0009 3316,0.00042966,0.00050131,-0.00012924,-0.00034381,-0.00008581,-0.0000 1108,0.00006889,0.00000371,0.00007496,0.00001695,-0.00006088,0.0001792 2,0.00064466,0.00032979,0.00677362,-0.03578552,0.00161937,0.00299598,0 .00487379,-0.00095482,-0.00329146,0.00026981,-0.00230374,-0.12163762,0 .19234288,-0.04898199,0.07820439,-0.06763797,-0.01887890,0.02266935,-0 .01309806,0.00000503,-0.00068329,-0.00443565,0.00232157,0.00113587,-0. 00180636,0.00198326,0.00003325,0.00189918,0.00368862,-0.00822363,0.005 23495,0.00107912,0.00010708,-0.00104422,0.00009488,0.00052273,0.000370 69,-0.00003685,0.00005135,-0.00006445,-0.00057040,-0.00153804,-0.00053 025,0.00064892,-0.00139764,0.00067897,0.00137047,-0.01968257,0.0023567 7,0.00263439,0.00199394,-0.00047068,-0.00161324,0.00030085,-0.00168920 ,0.05625511,-0.07349364,0.08023630\\-0.00000030,-0.00000469,-0.0000012 9,0.00001198,0.00000264,0.00001218,-0.00002937,-0.00000066,-0.00000039 ,0.00002624,0.00000352,-0.00002317,-0.00000243,-0.00000100,0.00001704, -0.00000817,0.00000162,0.00000299,0.00000017,-0.00000039,0.00000162,-0 .00000143,0.,-0.00000407,-0.00000194,0.00000121,0.00000143,0.00000231, -0.00000172,-0.00000024,0.00000040,-0.00000034,-0.00000115,0.00003062, -0.00001935,-0.00001992,-0.00001574,0.00000348,0.00000624,-0.00001325, 0.00001620,0.00001189,0.00000091,-0.00000053,-0.00000316\\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 41 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 41 minutes 52.6 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 12:52:12 2024.