Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147292/Gau-2841161.inp" -scrdir="/scratch/webmo-1704971/147292/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2841162. 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 7-Sep-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; -------------------------------------------------- C8H9ONBr(+1) ortho bromination arenium acetanilide -------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 Br 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 D8 0 H 8 B11 9 A10 4 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.512 B2 1.38605 B3 1.51598 B4 1.5433 B5 1.34048 B6 1.34297 B7 1.34318 B8 1.57411 B9 1.95976 B10 1.1144 B11 1.10403 B12 1.10397 B13 1.10357 B14 1.1027 B15 1.0164 B16 1.20719 B17 1.1135 B18 1.11397 B19 1.11388 A1 117.92887 A2 118.28533 A3 115.801 A4 117.61531 A5 122.07743 A6 123.68773 A7 114.37222 A8 110.16513 A9 109.80252 A10 116.85402 A11 118.16558 A12 119.14781 A13 121.02165 A14 122.42203 A15 117.34534 A16 109.97185 A17 110.98618 A18 109.97494 D1 173.39345 D2 -142.73213 D3 180. D4 -18.17436 D5 -0.74486 D6 35.45865 D7 88.46255 D8 -153.70223 D9 -162.78501 D10 179.79554 D11 179.02743 D12 178.81954 D13 30.33658 D14 -6.25948 D15 61.30586 D16 -178.67898 D17 -58.69225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 estimate D2E/DX2 ! ! R2 R(1,18) 1.1135 estimate D2E/DX2 ! ! R3 R(1,19) 1.114 estimate D2E/DX2 ! ! R4 R(1,20) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.3861 estimate D2E/DX2 ! ! R6 R(2,17) 1.2072 estimate D2E/DX2 ! ! R7 R(3,4) 1.516 estimate D2E/DX2 ! ! R8 R(3,16) 1.0164 estimate D2E/DX2 ! ! R9 R(4,5) 1.5433 estimate D2E/DX2 ! ! R10 R(4,9) 1.5741 estimate D2E/DX2 ! ! R11 R(5,6) 1.3405 estimate D2E/DX2 ! ! R12 R(5,15) 1.1027 estimate D2E/DX2 ! ! R13 R(6,7) 1.343 estimate D2E/DX2 ! ! R14 R(6,14) 1.1036 estimate D2E/DX2 ! ! R15 R(7,8) 1.3432 estimate D2E/DX2 ! ! R16 R(7,13) 1.104 estimate D2E/DX2 ! ! R17 R(8,9) 1.5062 estimate D2E/DX2 ! ! R18 R(8,12) 1.104 estimate D2E/DX2 ! ! R19 R(9,10) 1.9598 estimate D2E/DX2 ! ! R20 R(9,11) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.9719 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.9862 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.9749 estimate D2E/DX2 ! ! A4 A(18,1,19) 108.4594 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.9629 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.435 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9289 estimate D2E/DX2 ! ! A8 A(1,2,17) 124.7248 estimate D2E/DX2 ! ! A9 A(3,2,17) 117.3453 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.2853 estimate D2E/DX2 ! ! A11 A(2,3,16) 118.9364 estimate D2E/DX2 ! ! A12 A(4,3,16) 122.422 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.801 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.2337 estimate D2E/DX2 ! ! A15 A(5,4,9) 114.3722 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.6153 estimate D2E/DX2 ! ! A17 A(4,5,15) 119.1635 estimate D2E/DX2 ! ! A18 A(6,5,15) 121.0217 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.0774 estimate D2E/DX2 ! ! A20 A(5,6,14) 118.7744 estimate D2E/DX2 ! ! A21 A(7,6,14) 119.1478 estimate D2E/DX2 ! ! A22 A(6,7,8) 123.6877 estimate D2E/DX2 ! ! A23 A(6,7,13) 118.1656 estimate D2E/DX2 ! ! A24 A(8,7,13) 118.1446 estimate D2E/DX2 ! ! A25 A(7,8,9) 124.064 estimate D2E/DX2 ! ! A26 A(7,8,12) 119.0781 estimate D2E/DX2 ! ! A27 A(9,8,12) 116.854 estimate D2E/DX2 ! ! A28 A(4,9,8) 108.4122 estimate D2E/DX2 ! ! A29 A(4,9,10) 110.1651 estimate D2E/DX2 ! ! A30 A(4,9,11) 109.8025 estimate D2E/DX2 ! ! A31 A(8,9,10) 110.2671 estimate D2E/DX2 ! ! A32 A(8,9,11) 111.0021 estimate D2E/DX2 ! ! A33 A(10,9,11) 107.1937 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 61.3059 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -119.0692 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -178.679 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 0.9459 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -58.6923 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 120.9327 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 173.3935 estimate D2E/DX2 ! ! D8 D(1,2,3,16) 0.0778 estimate D2E/DX2 ! ! D9 D(17,2,3,4) -6.2595 estimate D2E/DX2 ! ! D10 D(17,2,3,16) -179.5751 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -142.7321 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(16,3,4,5) 30.3366 estimate D2E/DX2 ! ! D14 D(16,3,4,9) 173.0687 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,15) -16.6681 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 35.4586 estimate D2E/DX2 ! ! D18 D(9,4,5,15) -161.2095 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -175.5162 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -54.7739 estimate D2E/DX2 ! ! D21 D(3,4,9,11) 63.0613 estimate D2E/DX2 ! ! D22 D(5,4,9,8) -32.2797 estimate D2E/DX2 ! ! D23 D(5,4,9,10) 88.4625 estimate D2E/DX2 ! ! D24 D(5,4,9,11) -153.7022 estimate D2E/DX2 ! ! D25 D(4,5,6,7) -18.1744 estimate D2E/DX2 ! ! D26 D(4,5,6,14) 162.0525 estimate D2E/DX2 ! ! D27 D(15,5,6,7) 178.8195 estimate D2E/DX2 ! ! D28 D(15,5,6,14) -0.9536 estimate D2E/DX2 ! ! D29 D(5,6,7,8) -0.7449 estimate D2E/DX2 ! ! D30 D(5,6,7,13) 179.7955 estimate D2E/DX2 ! ! D31 D(14,6,7,8) 179.0274 estimate D2E/DX2 ! ! D32 D(14,6,7,13) -0.4322 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 0.7935 estimate D2E/DX2 ! ! D34 D(6,7,8,12) -179.9414 estimate D2E/DX2 ! ! D35 D(13,7,8,9) -179.7468 estimate D2E/DX2 ! ! D36 D(13,7,8,12) -0.4817 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 16.4951 estimate D2E/DX2 ! ! D38 D(7,8,9,10) -104.1839 estimate D2E/DX2 ! ! D39 D(7,8,9,11) 137.1766 estimate D2E/DX2 ! ! D40 D(12,8,9,4) -162.785 estimate D2E/DX2 ! ! D41 D(12,8,9,10) 76.536 estimate D2E/DX2 ! ! D42 D(12,8,9,11) -42.1035 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= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511999 3 7 0 1.224617 0.000000 2.161191 4 6 0 1.238201 0.153590 3.669314 5 6 0 2.393650 0.997144 4.248216 6 6 0 2.440763 1.156571 5.578343 7 6 0 1.372798 0.934031 6.361595 8 6 0 0.172985 0.551533 5.894383 9 6 0 -0.126480 0.306362 4.438804 10 35 0 -1.156942 1.799157 3.696924 11 1 0 -0.739505 -0.614867 4.306813 12 1 0 -0.654183 0.390689 6.607694 13 1 0 1.484807 1.082047 7.449851 14 1 0 3.387504 1.484684 6.040833 15 1 0 3.275808 1.203349 3.619541 16 1 0 2.075740 0.001208 1.605615 17 8 0 -0.992162 0.006495 2.199655 18 1 0 0.502475 -0.918013 -0.380324 19 1 0 -1.039802 0.023978 -0.398961 20 1 0 0.543992 0.894438 -0.380513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511999 0.000000 3 N 2.484036 1.386051 0.000000 4 C 3.875641 2.492135 1.515985 0.000000 5 C 4.977067 3.769713 2.591641 1.543299 0.000000 6 C 6.197814 4.881612 3.807046 2.469114 1.340476 7 C 6.574715 5.125970 4.305551 2.806347 2.347870 8 C 5.922657 4.420339 3.917505 2.498795 2.799962 9 C 4.451161 2.945512 2.665866 1.574106 2.620030 10 Br 4.271151 3.057675 3.356675 2.906091 3.681556 11 H 4.412887 2.955658 2.973135 2.215457 3.524013 12 H 6.651482 5.152349 4.842924 3.503057 3.901821 13 H 7.673054 6.215590 5.404484 3.900680 3.329215 14 H 7.083158 5.847205 4.683373 3.466326 2.106874 15 H 5.027926 4.076849 2.789662 2.292665 1.102704 16 H 2.624252 2.077850 1.016403 2.232385 2.841882 17 O 2.413071 1.207186 2.217123 2.675080 4.079425 18 H 1.113497 2.162433 2.797058 4.253139 5.354227 19 H 1.113972 2.175668 3.417974 4.664435 5.859342 20 H 1.113884 2.162764 2.779123 4.175150 4.985670 6 7 8 9 10 6 C 0.000000 7 C 1.342966 0.000000 8 C 2.368284 1.343184 0.000000 9 C 2.934646 2.517723 1.506154 0.000000 10 Br 4.110492 3.774719 2.855539 1.959765 0.000000 11 H 3.856020 3.329120 2.171061 1.114398 2.524625 12 H 3.350348 2.112921 1.104034 2.233756 3.272482 13 H 2.102843 1.103972 2.102808 3.502047 4.645164 14 H 1.103573 2.113089 3.350425 4.037701 5.122968 15 H 2.129881 3.348558 3.902215 3.612664 4.473282 16 H 4.153393 4.897308 4.724072 3.601368 4.249285 17 O 4.952089 4.875973 3.912244 2.419321 2.341496 18 H 6.600498 7.045637 6.452913 5.011853 5.173068 19 H 7.008942 7.235603 6.430812 4.931315 4.465563 20 H 6.258947 6.792975 6.295200 4.901141 4.509677 11 12 13 14 15 11 H 0.000000 12 H 2.512464 0.000000 13 H 4.207822 2.400517 0.000000 14 H 4.944405 4.225327 2.401605 0.000000 15 H 4.461052 5.003429 4.230091 2.440139 0.000000 16 H 3.949889 5.711826 5.972646 4.857219 2.634616 17 O 2.211344 4.437640 5.903960 6.010089 4.654471 18 H 4.858361 7.202983 8.141060 7.438252 5.309470 19 H 4.758425 7.026834 8.312461 7.950198 6.013631 20 H 5.088850 7.108053 7.888911 7.047526 4.853728 16 17 18 19 20 16 H 0.000000 17 O 3.124889 0.000000 18 H 2.695196 3.121690 0.000000 19 H 3.704787 2.599111 1.807295 0.000000 20 H 2.662483 3.131370 1.812926 1.807331 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.490534 1.099964 -0.122617 2 6 0 2.081918 0.722397 0.276616 3 7 0 1.074644 1.648988 0.057610 4 6 0 -0.358651 1.225519 0.311677 5 6 0 -1.408567 1.784424 -0.671722 6 6 0 -2.687962 1.432971 -0.480658 7 6 0 -3.032149 0.373353 0.269210 8 6 0 -2.143227 -0.429832 0.876545 9 6 0 -0.650722 -0.238489 0.810861 10 35 0 0.147522 -1.542247 -0.415393 11 1 0 -0.183377 -0.396960 1.810040 12 1 0 -2.510964 -1.281590 1.475016 13 1 0 -4.105767 0.144370 0.386108 14 1 0 -3.480875 2.033221 -0.959052 15 1 0 -1.144788 2.646526 -1.306668 16 1 0 1.312322 2.543921 -0.361532 17 8 0 1.766349 -0.333861 0.768585 18 1 0 3.822123 1.993968 0.452431 19 1 0 4.200228 0.265988 0.081712 20 1 0 3.527494 1.335326 -1.210723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2093411 0.7286525 0.5105702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 906.8608532963 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 3.14D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.14708636 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0016 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.97563 -62.62952 -56.45032 -56.44516 -56.44480 Alpha occ. eigenvalues -- -19.27445 -14.56295 -10.48055 -10.44910 -10.42617 Alpha occ. eigenvalues -- -10.38032 -10.37745 -10.37678 -10.34630 -10.32858 Alpha occ. eigenvalues -- -8.84772 -6.68146 -6.66518 -6.66402 -2.79115 Alpha occ. eigenvalues -- -2.78691 -2.78597 -2.77306 -2.77300 -1.24144 Alpha occ. eigenvalues -- -1.11249 -1.05189 -0.98592 -0.93688 -0.90509 Alpha occ. eigenvalues -- -0.88431 -0.80560 -0.79972 -0.76425 -0.71835 Alpha occ. eigenvalues -- -0.67719 -0.66999 -0.63263 -0.63107 -0.62117 Alpha occ. eigenvalues -- -0.61199 -0.59428 -0.58867 -0.54793 -0.54635 Alpha occ. eigenvalues -- -0.54118 -0.53572 -0.52338 -0.49985 -0.45236 Alpha occ. eigenvalues -- -0.43674 -0.43111 -0.39338 Alpha virt. eigenvalues -- -0.31629 -0.21773 -0.17373 -0.15026 -0.14042 Alpha virt. eigenvalues -- -0.12189 -0.10620 -0.09184 -0.08791 -0.08614 Alpha virt. eigenvalues -- -0.08063 -0.06931 -0.06533 -0.05968 -0.05623 Alpha virt. eigenvalues -- -0.05277 -0.04645 -0.04222 -0.03122 -0.02722 Alpha virt. eigenvalues -- -0.02499 -0.01907 -0.01802 -0.01498 -0.00755 Alpha virt. eigenvalues -- 0.00486 0.01001 0.01403 0.01837 0.02020 Alpha virt. eigenvalues -- 0.02332 0.03258 0.03834 0.03918 0.04520 Alpha virt. eigenvalues -- 0.05153 0.05559 0.06177 0.06469 0.06840 Alpha virt. eigenvalues -- 0.07486 0.07726 0.08214 0.08535 0.09491 Alpha virt. eigenvalues -- 0.10131 0.10194 0.10528 0.11560 0.11934 Alpha virt. eigenvalues -- 0.12666 0.13428 0.13671 0.13988 0.14385 Alpha virt. eigenvalues -- 0.15800 0.17163 0.17487 0.18314 0.18769 Alpha virt. eigenvalues -- 0.19541 0.19762 0.21616 0.22120 0.22491 Alpha virt. eigenvalues -- 0.22639 0.24442 0.26012 0.27175 0.28054 Alpha virt. eigenvalues -- 0.29775 0.30799 0.31279 0.31851 0.31999 Alpha virt. eigenvalues -- 0.33070 0.33812 0.34265 0.36022 0.36843 Alpha virt. eigenvalues -- 0.37693 0.39046 0.39531 0.39857 0.40973 Alpha virt. eigenvalues -- 0.41782 0.43194 0.43667 0.44021 0.44655 Alpha virt. eigenvalues -- 0.46320 0.47758 0.48500 0.49122 0.49415 Alpha virt. eigenvalues -- 0.50349 0.50816 0.51418 0.52211 0.53555 Alpha virt. eigenvalues -- 0.54010 0.54553 0.55724 0.56322 0.57706 Alpha virt. eigenvalues -- 0.57839 0.58472 0.60677 0.61080 0.62213 Alpha virt. eigenvalues -- 0.64358 0.64956 0.65687 0.66394 0.66876 Alpha virt. eigenvalues -- 0.67945 0.68699 0.69425 0.71233 0.71737 Alpha virt. eigenvalues -- 0.72731 0.73746 0.76051 0.78779 0.81404 Alpha virt. eigenvalues -- 0.83156 0.85330 0.85828 0.89119 0.90912 Alpha virt. eigenvalues -- 0.91620 0.93501 0.93890 0.95978 0.96807 Alpha virt. eigenvalues -- 0.99123 1.00519 1.01422 1.02033 1.03676 Alpha virt. eigenvalues -- 1.05890 1.06449 1.07115 1.08240 1.11070 Alpha virt. eigenvalues -- 1.12346 1.13660 1.14886 1.16108 1.18002 Alpha virt. eigenvalues -- 1.18763 1.20938 1.23033 1.25682 1.28122 Alpha virt. eigenvalues -- 1.29467 1.29976 1.31100 1.32650 1.34784 Alpha virt. eigenvalues -- 1.36301 1.38142 1.38832 1.39989 1.41624 Alpha virt. eigenvalues -- 1.42977 1.46276 1.48873 1.52616 1.55012 Alpha virt. eigenvalues -- 1.55463 1.60834 1.62929 1.64930 1.66317 Alpha virt. eigenvalues -- 1.69640 1.73938 1.75817 1.76873 1.77836 Alpha virt. eigenvalues -- 1.78113 1.79806 1.84330 1.85545 1.86997 Alpha virt. eigenvalues -- 1.88673 1.91100 1.91328 1.93784 1.97517 Alpha virt. eigenvalues -- 1.98388 2.02553 2.05154 2.05724 2.06388 Alpha virt. eigenvalues -- 2.08381 2.10191 2.15188 2.16471 2.17376 Alpha virt. eigenvalues -- 2.19961 2.21893 2.25758 2.27991 2.32293 Alpha virt. eigenvalues -- 2.37754 2.42393 2.46450 2.50199 2.51977 Alpha virt. eigenvalues -- 2.53861 2.56328 2.57545 2.57885 2.60161 Alpha virt. eigenvalues -- 2.61867 2.63307 2.67943 2.68363 2.70372 Alpha virt. eigenvalues -- 2.71706 2.75104 2.78144 2.78738 2.81964 Alpha virt. eigenvalues -- 2.88388 2.89858 2.91367 2.94529 2.97164 Alpha virt. eigenvalues -- 3.00645 3.01424 3.03949 3.04459 3.06848 Alpha virt. eigenvalues -- 3.08145 3.11033 3.14225 3.15845 3.17710 Alpha virt. eigenvalues -- 3.20132 3.21369 3.23170 3.25062 3.25973 Alpha virt. eigenvalues -- 3.30569 3.31003 3.31839 3.34507 3.35098 Alpha virt. eigenvalues -- 3.36996 3.37580 3.38896 3.40004 3.41836 Alpha virt. eigenvalues -- 3.43434 3.44387 3.46126 3.47193 3.50804 Alpha virt. eigenvalues -- 3.52504 3.53928 3.55790 3.57658 3.60856 Alpha virt. eigenvalues -- 3.61044 3.62247 3.64373 3.69363 3.71332 Alpha virt. eigenvalues -- 3.72014 3.73631 3.75634 3.80639 3.83046 Alpha virt. eigenvalues -- 3.86468 3.95297 4.00893 4.05689 4.16894 Alpha virt. eigenvalues -- 4.20771 4.25070 4.46219 4.54019 4.77568 Alpha virt. eigenvalues -- 4.80701 4.82108 4.87163 4.93980 4.97857 Alpha virt. eigenvalues -- 5.01536 5.18225 5.24388 5.46521 5.91410 Alpha virt. eigenvalues -- 6.11382 6.15260 6.19854 6.23966 6.31144 Alpha virt. eigenvalues -- 6.72643 6.83170 6.86215 6.90675 7.12835 Alpha virt. eigenvalues -- 7.14513 7.47522 7.57505 7.71096 23.45967 Alpha virt. eigenvalues -- 23.52965 23.68931 23.80952 23.82334 23.92518 Alpha virt. eigenvalues -- 23.97410 24.02044 35.44053 48.01115 49.88626 Alpha virt. eigenvalues -- 289.67110 289.75205 289.903181020.86343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.243847 -0.293467 -0.125238 -0.093751 -0.035805 0.016836 2 C -0.293467 5.269671 0.314505 -0.121599 0.053264 -0.038894 3 N -0.125238 0.314505 6.532033 0.219156 -0.026782 0.022333 4 C -0.093751 -0.121599 0.219156 6.877706 -0.430435 0.455892 5 C -0.035805 0.053264 -0.026782 -0.430435 6.279428 -0.232147 6 C 0.016836 -0.038894 0.022333 0.455892 -0.232147 5.847314 7 C -0.009434 -0.006883 0.004617 -0.636359 0.410561 -0.067151 8 C -0.090855 -0.367791 0.014004 0.182783 -0.455802 0.565095 9 C -0.029367 0.331041 0.065912 -0.921060 0.352386 -0.984643 10 Br -0.015865 0.062427 -0.001506 -0.005234 -0.011738 0.054299 11 H 0.007785 0.011109 -0.003415 -0.074004 -0.007845 0.004268 12 H 0.000485 0.003099 0.000097 0.004653 -0.001427 0.020833 13 H -0.000040 -0.000567 0.000054 0.001784 0.023879 -0.070068 14 H 0.000009 -0.000175 -0.000955 0.017645 -0.058630 0.422727 15 H 0.000136 0.006585 0.011541 -0.097127 0.454815 -0.051086 16 H 0.039342 -0.030809 0.359844 -0.073875 0.011247 -0.002352 17 O -0.055649 0.260162 -0.056437 -0.114611 -0.000373 0.010131 18 H 0.368415 -0.012227 0.007349 -0.000616 -0.000438 -0.000367 19 H 0.442695 -0.064395 0.001146 -0.000128 0.000244 0.000045 20 H 0.344457 0.005443 0.008998 -0.003600 0.000850 -0.000017 7 8 9 10 11 12 1 C -0.009434 -0.090855 -0.029367 -0.015865 0.007785 0.000485 2 C -0.006883 -0.367791 0.331041 0.062427 0.011109 0.003099 3 N 0.004617 0.014004 0.065912 -0.001506 -0.003415 0.000097 4 C -0.636359 0.182783 -0.921060 -0.005234 -0.074004 0.004653 5 C 0.410561 -0.455802 0.352386 -0.011738 -0.007845 -0.001427 6 C -0.067151 0.565095 -0.984643 0.054299 0.004268 0.020833 7 C 5.741226 0.279312 0.128310 -0.029614 0.002658 -0.048656 8 C 0.279312 7.606713 -2.227827 0.045258 -0.053446 0.399736 9 C 0.128310 -2.227827 9.056072 0.129157 0.468111 -0.028015 10 Br -0.029614 0.045258 0.129157 34.829362 -0.032132 -0.002597 11 H 0.002658 -0.053446 0.468111 -0.032132 0.481948 -0.004686 12 H -0.048656 0.399736 -0.028015 -0.002597 -0.004686 0.501733 13 H 0.421534 -0.038780 0.009613 -0.000531 -0.000160 -0.007641 14 H -0.058444 0.024570 -0.001987 -0.000161 0.000034 -0.000245 15 H 0.024614 -0.008905 0.010220 -0.001123 -0.000099 0.000055 16 H 0.001406 -0.002398 0.012518 0.000515 -0.000293 0.000013 17 O 0.002276 0.240788 -0.124474 -0.160640 -0.010483 -0.000576 18 H 0.000122 0.000193 0.002279 -0.000974 -0.000002 -0.000000 19 H -0.000023 0.000255 -0.000224 -0.000917 0.000024 0.000000 20 H 0.000032 -0.000598 0.004553 0.001887 0.000004 -0.000000 13 14 15 16 17 18 1 C -0.000040 0.000009 0.000136 0.039342 -0.055649 0.368415 2 C -0.000567 -0.000175 0.006585 -0.030809 0.260162 -0.012227 3 N 0.000054 -0.000955 0.011541 0.359844 -0.056437 0.007349 4 C 0.001784 0.017645 -0.097127 -0.073875 -0.114611 -0.000616 5 C 0.023879 -0.058630 0.454815 0.011247 -0.000373 -0.000438 6 C -0.070068 0.422727 -0.051086 -0.002352 0.010131 -0.000367 7 C 0.421534 -0.058444 0.024614 0.001406 0.002276 0.000122 8 C -0.038780 0.024570 -0.008905 -0.002398 0.240788 0.000193 9 C 0.009613 -0.001987 0.010220 0.012518 -0.124474 0.002279 10 Br -0.000531 -0.000161 -0.001123 0.000515 -0.160640 -0.000974 11 H -0.000160 0.000034 -0.000099 -0.000293 -0.010483 -0.000002 12 H -0.007641 -0.000245 0.000055 0.000013 -0.000576 -0.000000 13 H 0.530255 -0.006809 -0.000279 -0.000002 0.000039 -0.000000 14 H -0.006809 0.516439 -0.006719 -0.000020 -0.000008 0.000000 15 H -0.000279 -0.006719 0.515285 0.003596 -0.000035 0.000007 16 H -0.000002 -0.000020 0.003596 0.386039 0.006967 0.000384 17 O 0.000039 -0.000008 -0.000035 0.006967 8.312015 0.000092 18 H -0.000000 0.000000 0.000007 0.000384 0.000092 0.504983 19 H -0.000000 0.000000 0.000000 -0.000271 0.002302 -0.017789 20 H 0.000000 0.000000 -0.000004 0.000716 -0.001363 -0.025478 19 20 1 C 0.442695 0.344457 2 C -0.064395 0.005443 3 N 0.001146 0.008998 4 C -0.000128 -0.003600 5 C 0.000244 0.000850 6 C 0.000045 -0.000017 7 C -0.000023 0.000032 8 C 0.000255 -0.000598 9 C -0.000224 0.004553 10 Br -0.000917 0.001887 11 H 0.000024 0.000004 12 H 0.000000 -0.000000 13 H -0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 -0.000004 16 H -0.000271 0.000716 17 O 0.002302 -0.001363 18 H -0.017789 -0.025478 19 H 0.466316 -0.018928 20 H -0.018928 0.514138 Mulliken charges: 1 1 C -0.714536 2 C 0.619500 3 N -0.347255 4 C 0.812781 5 C -0.325249 6 C 0.026952 7 C -0.160102 8 C -0.112307 9 C -0.252576 10 Br 0.140125 11 H 0.210624 12 H 0.163137 13 H 0.137717 14 H 0.152728 15 H 0.138522 16 H 0.287434 17 O -0.310122 18 H 0.174067 19 H 0.189649 20 H 0.168910 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181910 2 C 0.619500 3 N -0.059821 4 C 0.812781 5 C -0.186728 6 C 0.179680 7 C -0.022385 8 C 0.050830 9 C -0.041951 10 Br 0.140125 17 O -0.310122 Electronic spatial extent (au): = 2174.4056 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8467 Y= 5.9914 Z= -0.1746 Tot= 6.2719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6374 YY= -57.9711 ZZ= -70.8022 XY= 3.6646 XZ= -3.1580 YZ= -4.9580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4995 YY= -1.8342 ZZ= -14.6653 XY= 3.6646 XZ= -3.1580 YZ= -4.9580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5239 YYY= -18.1076 ZZZ= -7.8686 XYY= 8.3643 XXY= 21.6564 XXZ= -9.0232 XZZ= 1.6870 YZZ= -15.4282 YYZ= -17.6298 XYZ= 12.7604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.9305 YYYY= -683.7204 ZZZZ= -216.6589 XXXY= 4.5120 XXXZ= 3.0599 YYYX= 5.5107 YYYZ= -8.5588 ZZZX= -3.8903 ZZZY= 6.8809 XXYY= -347.7887 XXZZ= -317.8145 YYZZ= -149.7494 XXYZ= -23.9093 YYXZ= 7.2098 ZZXY= 1.4414 N-N= 9.068608532963D+02 E-N=-8.974102764986D+03 KE= 3.009358736886D+03 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 0.003086827 0.002867386 -0.009764590 2 6 -0.009031559 -0.014244096 -0.018499731 3 7 0.002887825 0.001230004 0.087832166 4 6 0.017367864 0.092037019 -0.065379010 5 6 -0.021851434 -0.069884693 -0.066853756 6 6 0.060929824 0.020029110 -0.010595200 7 6 -0.048414776 -0.012127999 0.069738968 8 6 -0.025566089 -0.004841959 0.000186032 9 6 0.043674684 -0.039494409 0.016203883 10 35 -0.005634780 0.037852276 0.028308102 11 1 0.004413052 0.016643293 0.003246595 12 1 0.007373184 0.003787762 -0.011076078 13 1 -0.002783326 -0.002652889 -0.011855611 14 1 -0.011063865 0.003484188 -0.006161053 15 1 -0.012142206 -0.003801739 0.004853585 16 1 0.002775507 0.003139873 0.009203838 17 8 -0.011554990 -0.033461637 -0.035351549 18 1 -0.004189144 0.011133754 0.003573905 19 1 0.014554815 -0.000506435 0.010161227 20 1 -0.004831412 -0.011188810 0.002228276 ------------------------------------------------------------------- Cartesian Forces: Max 0.092037019 RMS 0.029954171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146043232 RMS 0.030528551 Search for a local minimum. Step number 1 out of a maximum of 105 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 0.00554 0.00607 0.01010 0.01054 Eigenvalues --- 0.01068 0.01553 0.01604 0.01777 0.01876 Eigenvalues --- 0.02721 0.02842 0.02861 0.05679 0.07234 Eigenvalues --- 0.07330 0.07509 0.09726 0.14650 0.15385 Eigenvalues --- 0.15617 0.15926 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19632 0.21330 Eigenvalues --- 0.21938 0.22015 0.22142 0.25000 0.25000 Eigenvalues --- 0.25326 0.27587 0.30757 0.31062 0.31150 Eigenvalues --- 0.32139 0.32183 0.32192 0.32233 0.33240 Eigenvalues --- 0.33247 0.33290 0.33385 0.44917 0.48013 Eigenvalues --- 0.53168 0.53958 0.56725 1.01294 RFO step: Lambda=-2.22049764D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.21694000 RMS(Int)= 0.01267213 Iteration 2 RMS(Cart)= 0.02894000 RMS(Int)= 0.00052969 Iteration 3 RMS(Cart)= 0.00045680 RMS(Int)= 0.00049695 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00049695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85726 -0.00620 0.00000 -0.00600 -0.00600 2.85126 R2 2.10420 -0.01229 0.00000 -0.01167 -0.01167 2.09254 R3 2.10510 -0.01724 0.00000 -0.01638 -0.01638 2.08873 R4 2.10493 -0.01210 0.00000 -0.01150 -0.01150 2.09344 R5 2.61926 0.03289 0.00000 0.02420 0.02420 2.64346 R6 2.28125 -0.01082 0.00000 -0.00453 -0.00453 2.27672 R7 2.86480 -0.04491 0.00000 -0.04382 -0.04382 2.82097 R8 1.92072 -0.00270 0.00000 -0.00208 -0.00208 1.91864 R9 2.91641 -0.06267 0.00000 -0.06586 -0.06584 2.85058 R10 2.97463 0.01340 0.00000 0.01187 0.01189 2.98652 R11 2.53313 0.03640 0.00000 0.02467 0.02453 2.55766 R12 2.08381 -0.01319 0.00000 -0.01226 -0.01226 2.07155 R13 2.53784 0.06290 0.00000 0.04311 0.04300 2.58084 R14 2.08545 -0.01104 0.00000 -0.01028 -0.01028 2.07517 R15 2.53825 -0.00985 0.00000 -0.00544 -0.00540 2.53285 R16 2.08621 -0.01232 0.00000 -0.01149 -0.01149 2.07472 R17 2.84622 -0.01125 0.00000 -0.01176 -0.01162 2.83460 R18 2.08632 -0.01323 0.00000 -0.01233 -0.01233 2.07399 R19 3.70342 0.02108 0.00000 0.02880 0.02880 3.73222 R20 2.10591 -0.01657 0.00000 -0.01576 -0.01576 2.09015 A1 1.91937 0.00136 0.00000 0.00179 0.00179 1.92116 A2 1.93707 -0.00690 0.00000 -0.00937 -0.00936 1.92771 A3 1.91942 0.00394 0.00000 0.00542 0.00542 1.92484 A4 1.89297 0.00231 0.00000 0.00296 0.00296 1.89593 A5 1.90176 -0.00246 0.00000 -0.00325 -0.00325 1.89851 A6 1.89255 0.00176 0.00000 0.00248 0.00249 1.89504 A7 2.05825 -0.03705 0.00000 -0.04053 -0.04064 2.01761 A8 2.17686 -0.02212 0.00000 -0.02419 -0.02429 2.15257 A9 2.04806 0.05924 0.00000 0.06487 0.06475 2.11281 A10 2.06447 0.14604 0.00000 0.17123 0.17076 2.23523 A11 2.07583 -0.05873 0.00000 -0.06524 -0.06568 2.01015 A12 2.13667 -0.08446 0.00000 -0.10029 -0.10078 2.03588 A13 2.02111 -0.05027 0.00000 -0.05174 -0.05350 1.96761 A14 2.08102 0.08941 0.00000 0.11323 0.11380 2.19482 A15 1.99617 -0.02017 0.00000 -0.02196 -0.02248 1.97370 A16 2.05277 0.01820 0.00000 0.02085 0.02114 2.07392 A17 2.07979 -0.00954 0.00000 -0.01133 -0.01156 2.06823 A18 2.11223 -0.00900 0.00000 -0.01056 -0.01051 2.10171 A19 2.13065 0.00235 0.00000 0.00691 0.00668 2.13734 A20 2.07300 -0.00208 0.00000 -0.00468 -0.00458 2.06842 A21 2.07952 -0.00025 0.00000 -0.00220 -0.00211 2.07742 A22 2.15876 -0.02715 0.00000 -0.02754 -0.02761 2.13115 A23 2.06238 0.01544 0.00000 0.01628 0.01630 2.07868 A24 2.06201 0.01169 0.00000 0.01124 0.01127 2.07328 A25 2.16533 -0.00618 0.00000 -0.00757 -0.00741 2.15792 A26 2.07831 0.00622 0.00000 0.00807 0.00796 2.08626 A27 2.03949 0.00002 0.00000 -0.00037 -0.00048 2.03900 A28 1.89215 0.03759 0.00000 0.03429 0.03443 1.92658 A29 1.92274 0.02136 0.00000 0.03148 0.03208 1.95482 A30 1.91642 -0.00705 0.00000 -0.00007 -0.00009 1.91633 A31 1.92452 -0.05987 0.00000 -0.07789 -0.07781 1.84671 A32 1.93735 -0.01189 0.00000 -0.01493 -0.01568 1.92167 A33 1.87088 0.01940 0.00000 0.02694 0.02560 1.89648 D1 1.06999 -0.00609 0.00000 -0.01362 -0.01334 1.05665 D2 -2.07815 0.00662 0.00000 0.01450 0.01422 -2.06393 D3 -3.11854 -0.00675 0.00000 -0.01476 -0.01448 -3.13302 D4 0.01651 0.00597 0.00000 0.01336 0.01308 0.02959 D5 -1.02437 -0.00639 0.00000 -0.01414 -0.01388 -1.03825 D6 2.11067 0.00633 0.00000 0.01397 0.01369 2.12437 D7 3.02629 -0.00167 0.00000 -0.00220 -0.00135 3.02493 D8 0.00136 -0.02252 0.00000 -0.04864 -0.04864 -0.04728 D9 -0.10925 -0.01316 0.00000 -0.02791 -0.02791 -0.13716 D10 -3.13418 -0.03401 0.00000 -0.07435 -0.07520 3.07381 D11 -2.49115 -0.05996 0.00000 -0.13826 -0.13780 -2.62895 D12 -0.00000 -0.03981 0.00000 -0.08731 -0.08696 -0.08696 D13 0.52947 -0.03575 0.00000 -0.08673 -0.08708 0.44239 D14 3.02062 -0.01561 0.00000 -0.03578 -0.03624 2.98438 D15 3.14159 0.04329 0.00000 0.07844 0.07664 -3.06496 D16 -0.29091 0.04058 0.00000 0.07287 0.07142 -0.21949 D17 0.61887 -0.01771 0.00000 -0.02146 -0.02115 0.59772 D18 -2.81364 -0.02042 0.00000 -0.02703 -0.02636 -2.84000 D19 -3.06333 -0.00851 0.00000 -0.04045 -0.04189 -3.10522 D20 -0.95599 -0.04544 0.00000 -0.09539 -0.09637 -1.05235 D21 1.10063 -0.01314 0.00000 -0.04355 -0.04440 1.05623 D22 -0.56339 -0.00006 0.00000 -0.00169 -0.00161 -0.56500 D23 1.54396 -0.03699 0.00000 -0.05663 -0.05609 1.48787 D24 -2.68261 -0.00470 0.00000 -0.00479 -0.00412 -2.68673 D25 -0.31720 0.00859 0.00000 0.01691 0.01661 -0.30059 D26 2.82835 0.00335 0.00000 0.00769 0.00782 2.83617 D27 3.12099 0.01132 0.00000 0.02259 0.02198 -3.14022 D28 -0.01664 0.00608 0.00000 0.01337 0.01319 -0.00346 D29 -0.01300 -0.00765 0.00000 -0.01397 -0.01364 -0.02664 D30 3.13802 -0.00632 0.00000 -0.01004 -0.00959 3.12844 D31 3.12462 -0.00240 0.00000 -0.00473 -0.00481 3.11981 D32 -0.00754 -0.00107 0.00000 -0.00080 -0.00076 -0.00830 D33 0.01385 -0.00507 0.00000 -0.00728 -0.00683 0.00702 D34 -3.14057 0.00125 0.00000 0.00627 0.00652 -3.13404 D35 -3.13717 -0.00638 0.00000 -0.01118 -0.01084 3.13517 D36 -0.00841 -0.00006 0.00000 0.00236 0.00251 -0.00590 D37 0.28789 0.00672 0.00000 0.01278 0.01259 0.30048 D38 -1.81835 -0.00675 0.00000 -0.00011 0.00047 -1.81788 D39 2.39418 0.01490 0.00000 0.02560 0.02486 2.41904 D40 -2.84113 0.00048 0.00000 -0.00055 -0.00049 -2.84162 D41 1.33580 -0.01298 0.00000 -0.01344 -0.01261 1.32320 D42 -0.73485 0.00867 0.00000 0.01226 0.01179 -0.72306 Item Value Threshold Converged? Maximum Force 0.146043 0.000450 NO RMS Force 0.030529 0.000300 NO Maximum Displacement 0.887707 0.001800 NO RMS Displacement 0.234035 0.001200 NO Predicted change in Energy=-1.034524D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189054 -0.041402 -0.115863 2 6 0 -0.096639 -0.055787 1.365595 3 7 0 1.021516 0.061236 2.197968 4 6 0 1.051854 0.215249 3.682487 5 6 0 2.256494 0.984779 4.164273 6 6 0 2.454751 1.119678 5.496316 7 6 0 1.464406 0.900057 6.410745 8 6 0 0.219235 0.564438 6.045528 9 6 0 -0.209408 0.388754 4.618847 10 35 0 -1.249884 2.005415 4.166678 11 1 0 -0.869150 -0.494141 4.526069 12 1 0 -0.546003 0.404690 6.815862 13 1 0 1.689576 1.013483 7.479298 14 1 0 3.451972 1.412520 5.850846 15 1 0 3.076035 1.168305 3.459746 16 1 0 1.915184 0.100636 1.717714 17 8 0 -1.203227 -0.181108 1.825243 18 1 0 0.848963 -0.889237 -0.383929 19 1 0 -0.750554 -0.129682 -0.691229 20 1 0 0.690090 0.904512 -0.401221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508823 0.000000 3 N 2.461166 1.398860 0.000000 4 C 3.903557 2.600093 1.492796 0.000000 5 C 4.862810 3.801659 2.498891 1.508460 0.000000 6 C 6.162633 4.995414 3.748808 2.464972 1.353456 7 C 6.716359 5.366939 4.318248 2.842983 2.383531 8 C 6.191179 4.731409 3.962397 2.529654 2.804681 9 C 4.770879 3.285420 2.735526 1.580398 2.577316 10 Br 4.959855 3.663959 3.579792 2.955864 3.651902 11 H 4.782499 3.282913 3.050101 2.214751 3.476744 12 H 6.984849 5.488112 4.888765 3.522368 3.901464 13 H 7.813503 6.458426 5.407914 3.931875 3.363275 14 H 6.954289 5.904747 4.590926 3.449029 2.111080 15 H 4.752160 3.993711 2.653061 2.248385 1.096215 16 H 2.522241 2.048386 1.015302 2.149141 2.623710 17 O 2.392876 1.204790 2.268731 2.948194 4.335900 18 H 1.107323 2.156301 2.756695 4.218625 5.116563 19 H 1.105306 2.159535 3.394722 4.743105 5.818957 20 H 1.107799 2.159342 2.752588 4.157238 4.827401 6 7 8 9 10 6 C 0.000000 7 C 1.365722 0.000000 8 C 2.368007 1.340326 0.000000 9 C 2.898611 2.504792 1.500006 0.000000 10 Br 4.034449 3.691209 2.786539 1.975004 0.000000 11 H 3.820223 3.307760 2.148005 1.106060 2.553801 12 H 3.355135 2.109799 1.097508 2.222706 3.174263 13 H 2.128142 1.097895 2.102199 3.489786 4.538481 14 H 1.098134 2.127563 3.347795 3.996451 5.029452 15 H 2.129783 3.373085 3.900286 3.570063 4.462519 16 H 3.950622 4.781927 4.671331 3.607420 4.432072 17 O 5.343185 5.414057 4.515534 3.019378 3.203963 18 H 6.418066 7.053222 6.621756 5.270786 5.787244 19 H 7.079589 7.510289 6.841505 5.362697 5.329843 20 H 6.159648 6.855835 6.472861 5.126031 5.083423 11 12 13 14 15 11 H 0.000000 12 H 2.481023 0.000000 13 H 4.188266 2.410102 0.000000 14 H 4.905352 4.234475 2.432514 0.000000 15 H 4.411944 4.996577 4.254767 2.432762 0.000000 16 H 3.999141 5.669304 5.837812 4.600602 2.349930 17 O 2.739354 5.067680 6.462484 6.357359 4.775416 18 H 5.216904 7.446957 8.133715 7.137658 4.895627 19 H 5.231357 7.528865 8.603405 7.927065 5.792939 20 H 5.354031 7.339212 7.944397 6.853788 4.546360 16 17 18 19 20 16 H 0.000000 17 O 3.132959 0.000000 18 H 2.556087 3.097317 0.000000 19 H 3.600307 2.557379 1.797167 0.000000 20 H 2.576229 3.117750 1.800854 1.796974 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.838412 0.739793 -0.273103 2 6 0 2.475028 0.371938 0.258322 3 7 0 1.460485 1.304285 0.016990 4 6 0 -0.000262 1.167089 0.292370 5 6 0 -0.851275 1.964919 -0.664028 6 6 0 -2.190418 2.001547 -0.471163 7 6 0 -2.842279 1.097668 0.318316 8 6 0 -2.199941 0.093936 0.931829 9 6 0 -0.721207 -0.134276 0.825610 10 35 0 -0.499615 -1.660956 -0.407593 11 1 0 -0.307793 -0.413785 1.812693 12 1 0 -2.766947 -0.612819 1.551122 13 1 0 -3.929078 1.186423 0.446238 14 1 0 -2.769908 2.792010 -0.966399 15 1 0 -0.362141 2.708432 -1.304045 16 1 0 1.757257 2.153177 -0.454333 17 8 0 2.254960 -0.641143 0.872127 18 1 0 4.185440 1.683280 0.191191 19 1 0 4.569956 -0.056458 -0.043910 20 1 0 3.798318 0.876660 -1.371683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0737218 0.6633505 0.4589064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 870.3411089481 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 3.97D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.993422 0.012699 -0.017033 0.112524 Ang= 13.15 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.19505922 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0017 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 0.006236514 0.002471852 -0.007858548 2 6 -0.025471782 -0.012248929 -0.009175842 3 7 0.007703205 0.001147671 0.085055590 4 6 0.016736931 0.089636097 -0.059796914 5 6 -0.026787226 -0.062521580 -0.047124294 6 6 0.039463861 0.012678813 -0.008502167 7 6 -0.019965173 -0.006519881 0.051215381 8 6 -0.021910670 -0.003776990 -0.000021326 9 6 0.029329172 -0.040263790 -0.007402593 10 35 0.001969839 -0.000592433 -0.002385675 11 1 0.001059478 0.012461915 -0.002160198 12 1 0.003525918 0.003001436 -0.009084814 13 1 -0.002174645 -0.001354425 -0.009000196 14 1 -0.008705850 0.003784930 -0.003344204 15 1 -0.007664576 -0.001271625 0.004436446 16 1 0.002466926 0.003048617 0.007394281 17 8 0.001912116 0.000569972 0.005760824 18 1 -0.003748599 0.007431483 0.001266809 19 1 0.008504828 0.000775019 0.009782880 20 1 -0.002480265 -0.008458152 0.000944560 ------------------------------------------------------------------- Cartesian Forces: Max 0.089636097 RMS 0.024452966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092011880 RMS 0.014598398 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.80D-02 DEPred=-1.03D-01 R= 4.64D-01 Trust test= 4.64D-01 RLast= 4.07D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.350 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.16603. Iteration 1 RMS(Cart)= 0.23481193 RMS(Int)= 0.01635177 Iteration 2 RMS(Cart)= 0.04196447 RMS(Int)= 0.00137470 Iteration 3 RMS(Cart)= 0.00092598 RMS(Int)= 0.00131296 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00131296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85126 -0.00243 -0.00700 0.00000 -0.00700 2.84426 R2 2.09254 -0.00823 -0.01360 0.00000 -0.01360 2.07893 R3 2.08873 -0.01238 -0.01909 0.00000 -0.01909 2.06963 R4 2.09344 -0.00859 -0.01341 0.00000 -0.01341 2.08003 R5 2.64346 0.01239 0.02822 0.00000 0.02822 2.67169 R6 2.27672 0.00038 -0.00528 0.00000 -0.00528 2.27144 R7 2.82097 -0.09201 -0.05110 0.00000 -0.05110 2.76988 R8 1.91864 -0.00121 -0.00243 0.00000 -0.00243 1.91622 R9 2.85058 -0.06028 -0.07677 0.00000 -0.07663 2.77395 R10 2.98652 -0.02999 0.01386 0.00000 0.01399 3.00051 R11 2.55766 0.02501 0.02860 0.00000 0.02820 2.58586 R12 2.07155 -0.00879 -0.01430 0.00000 -0.01430 2.05725 R13 2.58084 0.04717 0.05014 0.00000 0.04977 2.63061 R14 2.07517 -0.00798 -0.01198 0.00000 -0.01198 2.06319 R15 2.53285 0.00882 -0.00630 0.00000 -0.00626 2.52659 R16 2.07472 -0.00935 -0.01339 0.00000 -0.01339 2.06133 R17 2.83460 -0.00610 -0.01355 0.00000 -0.01314 2.82146 R18 2.07399 -0.00927 -0.01438 0.00000 -0.01438 2.05961 R19 3.73222 -0.00098 0.03358 0.00000 0.03358 3.76580 R20 2.09015 -0.01040 -0.01837 0.00000 -0.01837 2.07178 A1 1.92116 0.00193 0.00208 0.00000 0.00207 1.92323 A2 1.92771 -0.00630 -0.01092 0.00000 -0.01090 1.91681 A3 1.92484 0.00306 0.00632 0.00000 0.00633 1.93117 A4 1.89593 0.00192 0.00345 0.00000 0.00345 1.89938 A5 1.89851 -0.00227 -0.00379 0.00000 -0.00381 1.89470 A6 1.89504 0.00170 0.00290 0.00000 0.00293 1.89797 A7 2.01761 -0.00707 -0.04738 0.00000 -0.04767 1.96994 A8 2.15257 0.01046 -0.02833 0.00000 -0.02854 2.12403 A9 2.11281 -0.00338 0.07550 0.00000 0.07512 2.18794 A10 2.23523 -0.00833 0.19911 0.00000 0.19806 2.43329 A11 2.01015 0.01207 -0.07658 0.00000 -0.07763 1.93253 A12 2.03588 -0.00359 -0.11752 0.00000 -0.11857 1.91731 A13 1.96761 0.00595 -0.06238 0.00000 -0.06696 1.90065 A14 2.19482 -0.01906 0.13270 0.00000 0.13401 2.32883 A15 1.97370 0.01856 -0.02621 0.00000 -0.02778 1.94592 A16 2.07392 0.00066 0.02465 0.00000 0.02559 2.09951 A17 2.06823 -0.00081 -0.01348 0.00000 -0.01421 2.05402 A18 2.10171 0.00230 -0.01226 0.00000 -0.01218 2.08953 A19 2.13734 -0.00494 0.00779 0.00000 0.00721 2.14454 A20 2.06842 0.00202 -0.00534 0.00000 -0.00509 2.06334 A21 2.07742 0.00293 -0.00245 0.00000 -0.00219 2.07522 A22 2.13115 -0.01553 -0.03219 0.00000 -0.03243 2.09872 A23 2.07868 0.00815 0.01901 0.00000 0.01910 2.09778 A24 2.07328 0.00740 0.01314 0.00000 0.01326 2.08654 A25 2.15792 -0.00677 -0.00864 0.00000 -0.00816 2.14976 A26 2.08626 0.00699 0.00928 0.00000 0.00894 2.09521 A27 2.03900 -0.00021 -0.00056 0.00000 -0.00088 2.03812 A28 1.92658 0.01470 0.04014 0.00000 0.04049 1.96707 A29 1.95482 -0.01293 0.03741 0.00000 0.03873 1.99355 A30 1.91633 0.00188 -0.00010 0.00000 -0.00027 1.91606 A31 1.84671 0.00156 -0.09073 0.00000 -0.09036 1.75635 A32 1.92167 -0.00508 -0.01828 0.00000 -0.02006 1.90162 A33 1.89648 -0.00045 0.02985 0.00000 0.02632 1.92281 D1 1.05665 0.00050 -0.01556 0.00000 -0.01474 1.04190 D2 -2.06393 -0.00000 0.01659 0.00000 0.01578 -2.04814 D3 -3.13302 0.00010 -0.01689 0.00000 -0.01607 3.13410 D4 0.02959 -0.00040 0.01526 0.00000 0.01446 0.04406 D5 -1.03825 0.00014 -0.01618 0.00000 -0.01539 -1.05364 D6 2.12437 -0.00036 0.01597 0.00000 0.01514 2.13950 D7 3.02493 0.00060 -0.00158 0.00000 0.00034 3.02528 D8 -0.04728 -0.00214 -0.05672 0.00000 -0.05633 -0.10361 D9 -0.13716 0.00127 -0.03255 0.00000 -0.03294 -0.17010 D10 3.07381 -0.00147 -0.08768 0.00000 -0.08961 2.98420 D11 -2.62895 -0.01587 -0.16068 0.00000 -0.15977 -2.78872 D12 -0.08696 0.00157 -0.10140 0.00000 -0.10078 -0.18774 D13 0.44239 -0.01257 -0.10154 0.00000 -0.10216 0.34024 D14 2.98438 0.00487 -0.04225 0.00000 -0.04316 2.94122 D15 -3.06496 -0.00696 0.08936 0.00000 0.08414 -2.98082 D16 -0.21949 0.00132 0.08328 0.00000 0.07898 -0.14051 D17 0.59772 -0.00919 -0.02466 0.00000 -0.02361 0.57411 D18 -2.84000 -0.00090 -0.03074 0.00000 -0.02876 -2.86876 D19 -3.10522 -0.01046 -0.04884 0.00000 -0.05250 3.12547 D20 -1.05235 -0.00710 -0.11237 0.00000 -0.11483 -1.16718 D21 1.05623 -0.01491 -0.05177 0.00000 -0.05389 1.00234 D22 -0.56500 0.00333 -0.00188 0.00000 -0.00185 -0.56685 D23 1.48787 0.00669 -0.06540 0.00000 -0.06419 1.42369 D24 -2.68673 -0.00112 -0.00480 0.00000 -0.00325 -2.68998 D25 -0.30059 0.00647 0.01937 0.00000 0.01843 -0.28216 D26 2.83617 0.00853 0.00912 0.00000 0.00935 2.84552 D27 -3.14022 -0.00143 0.02563 0.00000 0.02386 -3.11636 D28 -0.00346 0.00063 0.01538 0.00000 0.01478 0.01132 D29 -0.02664 0.00162 -0.01590 0.00000 -0.01513 -0.04177 D30 3.12844 0.00052 -0.01118 0.00000 -0.01002 3.11842 D31 3.11981 -0.00044 -0.00561 0.00000 -0.00599 3.11382 D32 -0.00830 -0.00155 -0.00089 0.00000 -0.00087 -0.00917 D33 0.00702 -0.00089 -0.00796 0.00000 -0.00674 0.00028 D34 -3.13404 -0.00187 0.00761 0.00000 0.00829 -3.12575 D35 3.13517 0.00022 -0.01264 0.00000 -0.01178 3.12339 D36 -0.00590 -0.00076 0.00293 0.00000 0.00325 -0.00264 D37 0.30048 -0.00838 0.01468 0.00000 0.01426 0.31474 D38 -1.81788 -0.00197 0.00055 0.00000 0.00199 -1.81589 D39 2.41904 0.00026 0.02899 0.00000 0.02699 2.44603 D40 -2.84162 -0.00743 -0.00057 0.00000 -0.00032 -2.84194 D41 1.32320 -0.00102 -0.01470 0.00000 -0.01258 1.31062 D42 -0.72306 0.00122 0.01374 0.00000 0.01241 -0.71065 Item Value Threshold Converged? Maximum Force 0.092012 0.000450 NO RMS Force 0.014598 0.000300 NO Maximum Displacement 0.962159 0.001800 NO RMS Displacement 0.262110 0.001200 NO Predicted change in Energy=-5.600547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414313 -0.055213 -0.165307 2 6 0 -0.181164 -0.136000 1.214643 3 7 0 0.766595 0.100408 2.236740 4 6 0 0.815309 0.272752 3.691513 5 6 0 2.063727 0.957891 4.047594 6 6 0 2.439050 1.071496 5.358582 7 6 0 1.559194 0.863791 6.417138 8 6 0 0.273430 0.584704 6.179372 9 6 0 -0.298544 0.477575 4.804391 10 35 0 -1.273773 2.210648 4.675831 11 1 0 -1.007702 -0.358097 4.777807 12 1 0 -0.415775 0.437274 7.010720 13 1 0 1.910644 0.944822 7.446594 14 1 0 3.478351 1.323888 5.578041 15 1 0 2.800343 1.108575 3.260291 16 1 0 1.699374 0.186020 1.848378 17 8 0 -1.333562 -0.429884 1.389020 18 1 0 1.216398 -0.799836 -0.276972 19 1 0 -0.358622 -0.253121 -0.915555 20 1 0 0.836682 0.944703 -0.347850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505119 0.000000 3 N 2.432724 1.413795 0.000000 4 C 3.891455 2.700911 1.465756 0.000000 5 C 4.636323 3.776473 2.386844 1.467909 0.000000 6 C 5.990191 5.049337 3.672332 2.460416 1.368379 7 C 6.744176 5.576234 4.322812 2.886472 2.424489 8 C 6.378424 5.037320 4.002762 2.565226 2.808720 9 C 5.048755 3.643699 2.805282 1.587803 2.526613 10 Br 5.605388 4.322080 3.816462 3.014728 3.619806 11 H 5.152499 3.664510 3.132951 2.213905 3.420338 12 H 7.240646 5.829082 4.929743 3.543976 3.898601 13 H 7.821772 6.661910 5.400413 3.968887 3.402470 14 H 6.654044 5.878994 4.473793 3.428654 2.115982 15 H 4.333851 3.824007 2.490018 2.196568 1.088648 16 H 2.400938 2.010409 1.014018 2.046031 2.359044 17 O 2.368835 1.201997 2.326047 3.226890 4.531613 18 H 1.100124 2.149133 2.707676 4.130398 4.744412 19 H 1.095202 2.140783 3.365718 4.783276 5.653952 20 H 1.100704 2.155300 2.719899 4.094928 4.563524 6 7 8 9 10 6 C 0.000000 7 C 1.392059 0.000000 8 C 2.366553 1.337016 0.000000 9 C 2.855572 2.490242 1.493051 0.000000 10 Br 3.943206 3.587740 2.701512 1.992773 0.000000 11 H 3.776392 3.281672 2.120036 1.096339 2.584501 12 H 3.358842 2.105886 1.089898 2.209809 3.054951 13 H 2.157557 1.090808 2.101430 3.475639 4.406808 14 H 1.091792 2.144513 3.343578 3.947115 4.917622 15 H 2.129492 3.400891 3.896250 3.519305 4.451600 16 H 3.694959 4.620887 4.577092 3.579762 4.575283 17 O 5.678395 5.943366 5.153569 3.682323 4.216528 18 H 6.062692 6.906249 6.670120 5.454088 6.308266 19 H 6.996169 7.661194 7.172128 5.766741 6.178289 20 H 5.928493 6.803943 6.561362 5.296465 5.594105 11 12 13 14 15 11 H 0.000000 12 H 2.443132 0.000000 13 H 4.163744 2.420705 0.000000 14 H 4.857378 4.242978 2.468377 0.000000 15 H 4.353756 4.985958 4.282933 2.424463 0.000000 16 H 4.025653 5.584511 5.653356 4.286011 2.014134 17 O 3.405175 5.761754 7.007773 6.616504 4.791417 18 H 5.540085 7.569999 7.948539 6.626297 4.320086 19 H 5.731204 7.956491 8.747009 7.705589 5.410264 20 H 5.601018 7.481624 7.868084 6.499107 4.111144 16 17 18 19 20 16 H 0.000000 17 O 3.128746 0.000000 18 H 2.392131 3.068337 0.000000 19 H 3.473833 2.508549 1.785322 0.000000 20 H 2.478560 3.100995 1.786792 1.784887 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.084531 0.333041 -0.464075 2 6 0 2.816359 -0.071355 0.238481 3 7 0 1.753200 0.834039 0.017636 4 6 0 0.319549 0.956970 0.296874 5 6 0 -0.263515 1.933715 -0.630900 6 6 0 -1.548897 2.369416 -0.456488 7 6 0 -2.466143 1.710612 0.357431 8 6 0 -2.124833 0.574714 0.974565 9 6 0 -0.776895 -0.053622 0.842430 10 35 0 -1.192121 -1.557177 -0.397753 11 1 0 -0.468505 -0.443720 1.819507 12 1 0 -2.850284 0.053785 1.599251 13 1 0 -3.474033 2.108707 0.482092 14 1 0 -1.859213 3.281186 -0.970677 15 1 0 0.418215 2.502131 -1.261220 16 1 0 2.074117 1.645095 -0.499502 17 8 0 2.769494 -1.039050 0.949934 18 1 0 4.413044 1.323142 -0.114716 19 1 0 4.874348 -0.395940 -0.253736 20 1 0 3.927246 0.380016 -1.552471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0614327 0.5637266 0.4103299 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 846.3025667822 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 4.91D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.994035 0.004573 -0.018671 0.107355 Ang= 12.52 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.19311735 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0017 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 0.008396749 0.004818269 -0.005092316 2 6 -0.026500424 -0.016712899 -0.013852385 3 7 0.004394809 0.001014183 0.074978946 4 6 0.015037618 0.078613869 -0.046400620 5 6 -0.020016599 -0.048553953 -0.016917587 6 6 0.019358477 0.006510192 -0.006763191 7 6 0.001562642 -0.002413912 0.027457538 8 6 -0.013362406 -0.004647088 0.000205208 9 6 0.017175832 -0.037643777 -0.017152969 10 35 0.000772176 -0.005716193 -0.009792554 11 1 -0.004410663 0.009542693 -0.003967910 12 1 -0.000451740 0.001856523 -0.005976483 13 1 -0.000642635 -0.000306817 -0.005645868 14 1 -0.005211702 0.003937900 -0.001112175 15 1 -0.001799580 0.001672256 0.003638293 16 1 0.000589786 0.002759947 0.003083985 17 8 0.004635913 0.005868039 0.017488979 18 1 -0.001837799 0.003344610 -0.000401535 19 1 0.002484767 0.000613126 0.006535341 20 1 -0.000175220 -0.004556969 -0.000312697 ------------------------------------------------------------------- Cartesian Forces: Max 0.078613869 RMS 0.019504275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081209391 RMS 0.014052873 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00536 0.00607 0.00760 0.01071 Eigenvalues --- 0.01159 0.01497 0.01586 0.01748 0.01894 Eigenvalues --- 0.02709 0.02842 0.02863 0.05309 0.07262 Eigenvalues --- 0.07336 0.07373 0.10515 0.13902 0.15402 Eigenvalues --- 0.15642 0.15797 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.16367 0.20401 Eigenvalues --- 0.22008 0.22303 0.23136 0.24911 0.25178 Eigenvalues --- 0.25560 0.28453 0.30525 0.31079 0.31435 Eigenvalues --- 0.32154 0.32188 0.32215 0.32350 0.33241 Eigenvalues --- 0.33256 0.33295 0.33441 0.44916 0.47608 Eigenvalues --- 0.53370 0.54121 0.56769 1.01334 RFO step: Lambda=-6.10520050D-02 EMin= 2.48188024D-03 Quartic linear search produced a step of -0.59883. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.25422381 RMS(Int)= 0.01608619 Iteration 2 RMS(Cart)= 0.04892487 RMS(Int)= 0.00238877 Iteration 3 RMS(Cart)= 0.00073402 RMS(Int)= 0.00236866 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00236866 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00236866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84426 0.00307 0.00419 -0.00022 0.00397 2.84823 R2 2.07893 -0.00356 0.00815 -0.01181 -0.00366 2.07527 R3 2.06963 -0.00634 0.01143 -0.01864 -0.00720 2.06243 R4 2.08003 -0.00416 0.00803 -0.01273 -0.00470 2.07533 R5 2.67169 0.00666 -0.01690 0.01194 -0.00496 2.66673 R6 2.27144 -0.00334 0.00316 -0.00018 0.00298 2.27442 R7 2.76988 -0.08121 0.03060 -0.17926 -0.14866 2.62122 R8 1.91622 -0.00041 0.00145 -0.00115 0.00030 1.91652 R9 2.77395 -0.03672 0.04589 -0.11181 -0.06634 2.70761 R10 3.00051 -0.03716 -0.00838 -0.08570 -0.09406 2.90645 R11 2.58586 0.00973 -0.01689 0.02328 0.00722 2.59309 R12 2.05725 -0.00362 0.00856 -0.01210 -0.00353 2.05371 R13 2.63061 0.02174 -0.02980 0.04553 0.01642 2.64703 R14 2.06319 -0.00427 0.00718 -0.01180 -0.00462 2.05856 R15 2.52659 0.01445 0.00375 0.01538 0.01894 2.54554 R16 2.06133 -0.00556 0.00802 -0.01430 -0.00628 2.05505 R17 2.82146 -0.00101 0.00787 -0.01061 -0.00361 2.81785 R18 2.05961 -0.00452 0.00861 -0.01338 -0.00477 2.05484 R19 3.76580 -0.00472 -0.02011 -0.01190 -0.03201 3.73379 R20 2.07178 -0.00432 0.01100 -0.01471 -0.00370 2.06808 A1 1.92323 0.00189 -0.00124 0.00644 0.00520 1.92843 A2 1.91681 -0.00502 0.00653 -0.01951 -0.01298 1.90383 A3 1.93117 0.00278 -0.00379 0.00998 0.00619 1.93736 A4 1.89938 0.00115 -0.00207 0.00472 0.00267 1.90205 A5 1.89470 -0.00197 0.00228 -0.00651 -0.00425 1.89046 A6 1.89797 0.00118 -0.00175 0.00499 0.00324 1.90121 A7 1.96994 0.00169 0.02855 -0.00457 0.02386 1.99380 A8 2.12403 0.01993 0.01709 0.03756 0.05454 2.17857 A9 2.18794 -0.02150 -0.04499 -0.03213 -0.07724 2.11070 A10 2.43329 -0.03612 -0.11861 -0.07103 -0.18941 2.24388 A11 1.93253 0.02139 0.04648 0.05505 0.10175 2.03428 A12 1.91731 0.01474 0.07100 0.01611 0.08734 2.00466 A13 1.90065 0.02621 0.04010 0.06583 0.11139 2.01204 A14 2.32883 -0.04532 -0.08025 -0.08020 -0.16487 2.16395 A15 1.94592 0.02071 0.01664 0.06378 0.08202 2.02793 A16 2.09951 -0.00075 -0.01533 -0.00047 -0.01858 2.08093 A17 2.05402 0.00273 0.00851 0.00845 0.01782 2.07183 A18 2.08953 0.00023 0.00730 0.00940 0.01623 2.10576 A19 2.14454 -0.00615 -0.00432 -0.00053 -0.00438 2.14016 A20 2.06334 0.00290 0.00305 -0.00076 0.00201 2.06534 A21 2.07522 0.00328 0.00131 0.00142 0.00246 2.07768 A22 2.09872 -0.00862 0.01942 -0.01866 0.00030 2.09902 A23 2.09778 0.00305 -0.01144 0.00835 -0.00287 2.09491 A24 2.08654 0.00557 -0.00794 0.01041 0.00268 2.08922 A25 2.14976 -0.00295 0.00489 -0.01239 -0.00952 2.14024 A26 2.09521 0.00554 -0.00536 0.01879 0.01444 2.10965 A27 2.03812 -0.00257 0.00053 -0.00637 -0.00483 2.03329 A28 1.96707 0.00279 -0.02425 0.02321 -0.00151 1.96556 A29 1.99355 -0.01724 -0.02319 -0.05136 -0.07437 1.91918 A30 1.91606 0.00468 0.00016 0.01568 0.01435 1.93041 A31 1.75635 0.01560 0.05411 0.02447 0.07652 1.83287 A32 1.90162 -0.00064 0.01201 0.01444 0.02892 1.93054 A33 1.92281 -0.00439 -0.01576 -0.02487 -0.04167 1.88113 D1 1.04190 0.00128 0.00883 0.00985 0.01905 1.06096 D2 -2.04814 -0.00049 -0.00945 -0.00638 -0.01619 -2.06433 D3 3.13410 0.00072 0.00962 0.00740 0.01739 -3.13169 D4 0.04406 -0.00104 -0.00866 -0.00882 -0.01785 0.02621 D5 -1.05364 0.00072 0.00922 0.00737 0.01695 -1.03669 D6 2.13950 -0.00105 -0.00907 -0.00885 -0.01829 2.12121 D7 3.02528 -0.00030 -0.00021 0.00502 0.00519 3.03046 D8 -0.10361 -0.00119 0.03373 -0.01116 0.02335 -0.08025 D9 -0.17010 0.00302 0.01972 0.02443 0.04336 -0.12674 D10 2.98420 0.00213 0.05366 0.00824 0.06153 3.04573 D11 -2.78872 -0.01064 0.09568 -0.11859 -0.02053 -2.80925 D12 -0.18774 0.00542 0.06035 0.02804 0.08559 -0.10215 D13 0.34024 -0.00972 0.06117 -0.10231 -0.03833 0.30190 D14 2.94122 0.00635 0.02585 0.04433 0.06779 3.00901 D15 -2.98082 -0.01462 -0.05038 -0.02935 -0.06754 -3.04836 D16 -0.14051 -0.00651 -0.04730 0.03580 -0.00133 -0.14185 D17 0.57411 -0.00397 0.01414 -0.09218 -0.08136 0.49276 D18 -2.86876 0.00414 0.01722 -0.02703 -0.01515 -2.88392 D19 3.12547 -0.01259 0.03144 -0.07219 -0.03352 3.09195 D20 -1.16718 -0.00209 0.06876 -0.05897 0.01343 -1.15375 D21 1.00234 -0.01701 0.03227 -0.11764 -0.08048 0.92186 D22 -0.56685 0.00435 0.00111 0.07625 0.07915 -0.48770 D23 1.42369 0.01485 0.03844 0.08947 0.12610 1.54978 D24 -2.68998 -0.00007 0.00195 0.03080 0.03219 -2.65779 D25 -0.28216 0.00454 -0.01104 0.05717 0.04755 -0.23461 D26 2.84552 0.00785 -0.00560 0.06923 0.06322 2.90874 D27 -3.11636 -0.00416 -0.01429 -0.00910 -0.02008 -3.13644 D28 0.01132 -0.00085 -0.00885 0.00297 -0.00442 0.00691 D29 -0.04177 0.00250 0.00906 0.00845 0.01614 -0.02563 D30 3.11842 0.00199 0.00600 0.00219 0.00693 3.12535 D31 3.11382 -0.00082 0.00358 -0.00368 0.00038 3.11420 D32 -0.00917 -0.00133 0.00052 -0.00994 -0.00884 -0.01801 D33 0.00028 0.00069 0.00404 -0.00714 -0.00407 -0.00379 D34 -3.12575 -0.00081 -0.00496 -0.00960 -0.01411 -3.13987 D35 3.12339 0.00117 0.00705 -0.00094 0.00506 3.12845 D36 -0.00264 -0.00032 -0.00195 -0.00340 -0.00499 -0.00763 D37 0.31474 -0.00872 -0.00854 -0.05022 -0.05725 0.25749 D38 -1.81589 0.00085 -0.00119 -0.01544 -0.01486 -1.83075 D39 2.44603 -0.00135 -0.01616 -0.00451 -0.01852 2.42751 D40 -2.84194 -0.00721 0.00019 -0.04762 -0.04746 -2.88939 D41 1.31062 0.00237 0.00753 -0.01284 -0.00506 1.30556 D42 -0.71065 0.00017 -0.00743 -0.00191 -0.00873 -0.71937 Item Value Threshold Converged? Maximum Force 0.081209 0.000450 NO RMS Force 0.014053 0.000300 NO Maximum Displacement 1.033352 0.001800 NO RMS Displacement 0.291099 0.001200 NO Predicted change in Energy=-3.573463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174319 -0.058449 -0.034479 2 6 0 -0.110479 -0.071849 1.445528 3 7 0 1.020943 0.163801 2.255319 4 6 0 1.079531 0.334808 3.630580 5 6 0 2.268664 0.968044 4.118341 6 6 0 2.461954 1.078181 5.472390 7 6 0 1.439047 0.851510 6.402106 8 6 0 0.197582 0.539163 5.982912 9 6 0 -0.158073 0.422731 4.539496 10 35 0 -1.180344 2.063272 4.130215 11 1 0 -0.819403 -0.433279 4.373501 12 1 0 -0.604227 0.362763 6.695913 13 1 0 1.642947 0.935874 7.466969 14 1 0 3.452143 1.354784 5.832513 15 1 0 3.086748 1.146578 3.425558 16 1 0 1.911712 0.244869 1.777286 17 8 0 -1.190018 -0.278655 1.935846 18 1 0 0.897575 -0.843060 -0.293903 19 1 0 -0.754732 -0.238251 -0.578232 20 1 0 0.588377 0.909559 -0.346888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507219 0.000000 3 N 2.451396 1.411172 0.000000 4 C 3.795618 2.521101 1.387090 0.000000 5 C 4.762970 3.726342 2.382114 1.432806 0.000000 6 C 6.070486 4.914834 3.641723 2.419909 1.372202 7 C 6.622476 5.274589 4.224168 2.842110 2.432576 8 C 6.047039 4.588692 3.835853 2.520528 2.819564 9 C 4.611211 3.133611 2.583522 1.538026 2.522655 10 Br 4.866362 3.593174 3.459608 2.888643 3.618746 11 H 4.534123 3.034178 2.868810 2.178954 3.400730 12 H 6.788353 5.291430 4.732826 3.497441 3.906884 13 H 7.708260 6.351989 5.305118 3.923850 3.406738 14 H 6.867529 5.828653 4.486145 3.393840 2.118626 15 H 4.680404 3.953144 2.569604 2.174839 1.086778 16 H 2.528443 2.073554 1.014178 2.033547 2.476073 17 O 2.406675 1.203572 2.277318 2.898157 4.275514 18 H 1.098187 2.153267 2.743633 4.101469 4.962648 19 H 1.091390 2.130342 3.368038 4.626772 5.714357 20 H 1.098218 2.159703 2.741305 4.048682 4.771274 6 7 8 9 10 6 C 0.000000 7 C 1.400747 0.000000 8 C 2.382971 1.347040 0.000000 9 C 2.857350 2.490775 1.491140 0.000000 10 Br 4.004769 3.673019 2.766600 1.975834 0.000000 11 H 3.776158 3.296439 2.137781 1.094379 2.534212 12 H 3.377914 2.121359 1.087376 2.202904 3.131525 13 H 2.160872 1.087486 2.109238 3.475210 4.513970 14 H 1.089345 2.151808 3.358575 3.946426 4.985952 15 H 2.141160 3.414942 3.905931 3.506234 4.420967 16 H 3.827658 4.688325 4.551060 3.456219 4.289951 17 O 5.261657 5.304406 4.355801 2.887186 3.209356 18 H 6.276032 6.928297 6.465210 5.106698 5.686592 19 H 6.977828 7.397660 6.675320 5.194617 5.258101 20 H 6.115776 6.802642 6.352660 4.966985 4.950140 11 12 13 14 15 11 H 0.000000 12 H 2.464464 0.000000 13 H 4.184171 2.443926 0.000000 14 H 4.855099 4.264236 2.473888 0.000000 15 H 4.318861 4.993285 4.296739 2.443419 0.000000 16 H 3.828734 5.526006 5.737789 4.477690 2.215985 17 O 2.470511 4.838678 6.331989 6.277085 4.747763 18 H 4.990050 7.250307 7.996957 6.992089 4.752423 19 H 4.955995 7.300484 8.476597 7.831553 5.718834 20 H 5.105599 7.163962 7.884743 6.825275 4.530936 16 17 18 19 20 16 H 0.000000 17 O 3.149594 0.000000 18 H 2.549879 3.106184 0.000000 19 H 3.590514 2.551803 1.782346 0.000000 20 H 2.589429 3.128165 1.780472 1.781834 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.758894 0.747136 -0.259238 2 6 0 2.406197 0.376697 0.292752 3 7 0 1.368735 1.259639 -0.075343 4 6 0 0.007105 1.140152 0.160680 5 6 0 -0.831963 1.945501 -0.676166 6 6 0 -2.183368 1.974995 -0.440004 7 6 0 -2.823720 1.053526 0.398410 8 6 0 -2.118884 0.069430 0.989407 9 6 0 -0.650888 -0.099606 0.789623 10 35 0 -0.474569 -1.646882 -0.426424 11 1 0 -0.160960 -0.358671 1.733297 12 1 0 -2.606138 -0.652147 1.640787 13 1 0 -3.895538 1.125193 0.567807 14 1 0 -2.776809 2.747173 -0.928105 15 1 0 -0.367480 2.679607 -1.329182 16 1 0 1.639290 2.081901 -0.603776 17 8 0 2.189633 -0.570493 1.003045 18 1 0 4.064484 1.737276 0.104427 19 1 0 4.492088 0.007392 0.066858 20 1 0 3.742515 0.772632 -1.357038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0862176 0.6873108 0.4779709 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 881.7525850899 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 3.81D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 0.002701 -0.001439 -0.004550 Ang= 0.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993499 -0.003467 0.018499 -0.112274 Ang= -13.07 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) = -3014.23495408 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0016 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 0.001389588 0.001095905 -0.001320667 2 6 -0.016555304 -0.010693048 -0.010660142 3 7 0.007202995 -0.003149956 0.042928490 4 6 -0.003178008 0.059608722 -0.029665685 5 6 -0.005516763 -0.036096871 -0.008099749 6 6 0.014773331 0.006856634 -0.006940975 7 6 -0.009703090 -0.005255444 0.019023821 8 6 -0.006671061 -0.000703762 -0.000473767 9 6 0.020162477 -0.029355867 -0.001431289 10 35 -0.000780664 0.001986470 -0.002114391 11 1 -0.002058848 0.006697393 -0.002218273 12 1 0.000741948 0.002684072 -0.003056595 13 1 0.000403265 -0.000371144 -0.003641314 14 1 -0.003790670 0.003248015 -0.000903233 15 1 -0.001233872 0.000496480 0.002344721 16 1 -0.000389282 0.002275801 -0.000205400 17 8 0.004646738 0.000833501 0.002021504 18 1 -0.001268056 0.002402791 0.000616320 19 1 0.002188042 0.000308672 0.002775588 20 1 -0.000362766 -0.002868365 0.001021035 ------------------------------------------------------------------- Cartesian Forces: Max 0.059608722 RMS 0.013263263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035519813 RMS 0.006293928 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -3.99D-02 DEPred=-3.57D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 5.0454D-01 1.4318D+00 Trust test= 1.12D+00 RLast= 4.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00472 0.00607 0.00680 0.01075 Eigenvalues --- 0.01106 0.01475 0.01590 0.01687 0.01898 Eigenvalues --- 0.02699 0.02842 0.02866 0.05115 0.07216 Eigenvalues --- 0.07392 0.07477 0.10642 0.14392 0.15559 Eigenvalues --- 0.15699 0.15971 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16073 0.16779 0.20156 Eigenvalues --- 0.22018 0.22120 0.23003 0.24884 0.25066 Eigenvalues --- 0.25484 0.28843 0.30500 0.31240 0.31684 Eigenvalues --- 0.32165 0.32207 0.32254 0.32340 0.33233 Eigenvalues --- 0.33253 0.33289 0.33453 0.44916 0.47775 Eigenvalues --- 0.53218 0.54062 0.56949 1.01359 RFO step: Lambda=-9.84944116D-03 EMin= 2.46511238D-03 Quartic linear search produced a step of 0.63780. Iteration 1 RMS(Cart)= 0.15900341 RMS(Int)= 0.02813844 Iteration 2 RMS(Cart)= 0.07079220 RMS(Int)= 0.00632892 Iteration 3 RMS(Cart)= 0.00354808 RMS(Int)= 0.00603305 Iteration 4 RMS(Cart)= 0.00004450 RMS(Int)= 0.00603304 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00603304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84823 -0.00266 -0.00193 -0.00878 -0.01071 2.83752 R2 2.07527 -0.00270 -0.01101 0.00592 -0.00509 2.07018 R3 2.06243 -0.00330 -0.01677 0.01270 -0.00407 2.05836 R4 2.07533 -0.00296 -0.01155 0.00540 -0.00615 2.06918 R5 2.66673 0.01266 0.01484 0.01820 0.03304 2.69977 R6 2.27442 -0.00349 -0.00147 -0.00357 -0.00504 2.26938 R7 2.62122 -0.03552 -0.12740 0.02362 -0.10378 2.51744 R8 1.91652 -0.00006 -0.00135 0.00209 0.00073 1.91725 R9 2.70761 -0.01887 -0.09118 0.04925 -0.04105 2.66656 R10 2.90645 -0.01582 -0.05107 -0.02185 -0.07060 2.83585 R11 2.59309 0.00556 0.02259 -0.01772 0.00534 2.59843 R12 2.05371 -0.00234 -0.01137 0.00867 -0.00270 2.05101 R13 2.64703 0.01732 0.04221 -0.01367 0.02742 2.67444 R14 2.05856 -0.00292 -0.01059 0.00412 -0.00647 2.05210 R15 2.54554 0.00197 0.00809 -0.00340 0.00284 2.54838 R16 2.05505 -0.00352 -0.01255 0.00437 -0.00817 2.04688 R17 2.81785 -0.00207 -0.01069 0.00429 -0.00725 2.81059 R18 2.05484 -0.00299 -0.01221 0.00673 -0.00549 2.04936 R19 3.73379 0.00249 0.00100 0.02042 0.02143 3.75521 R20 2.06808 -0.00366 -0.01408 0.00658 -0.00750 2.06058 A1 1.92843 0.00038 0.00464 -0.00609 -0.00148 1.92695 A2 1.90383 -0.00176 -0.01523 0.01459 -0.00062 1.90321 A3 1.93736 0.00015 0.00798 -0.01497 -0.00700 1.93037 A4 1.90205 0.00078 0.00390 0.00101 0.00492 1.90697 A5 1.89046 -0.00052 -0.00514 0.00229 -0.00291 1.88755 A6 1.90121 0.00102 0.00394 0.00340 0.00737 1.90858 A7 1.99380 -0.00092 -0.01519 0.02476 0.00955 2.00335 A8 2.17857 0.00475 0.01659 0.00682 0.02337 2.20194 A9 2.11070 -0.00383 -0.00135 -0.03182 -0.03319 2.07751 A10 2.24388 -0.00390 0.00552 -0.05550 -0.05060 2.19328 A11 2.03428 0.00206 0.01539 -0.00785 0.00692 2.04120 A12 2.00466 0.00190 -0.01992 0.06420 0.04366 2.04832 A13 2.01204 0.01054 0.02834 0.09667 0.10317 2.11521 A14 2.16395 -0.01325 -0.01969 -0.02980 -0.07472 2.08923 A15 2.02793 0.00645 0.03459 0.03043 0.04876 2.07670 A16 2.08093 0.00100 0.00448 0.00445 0.00646 2.08739 A17 2.07183 0.00131 0.00230 0.02094 0.02234 2.09417 A18 2.10576 -0.00122 0.00258 -0.01303 -0.01321 2.09255 A19 2.14016 -0.00203 0.00180 0.00209 0.00295 2.14311 A20 2.06534 0.00127 -0.00196 0.00372 0.00221 2.06755 A21 2.07768 0.00075 0.00017 -0.00580 -0.00519 2.07249 A22 2.09902 -0.00593 -0.02050 0.01494 -0.00889 2.09013 A23 2.09491 0.00191 0.01035 -0.01882 -0.00682 2.08809 A24 2.08922 0.00402 0.01017 0.00393 0.01574 2.10496 A25 2.14024 -0.00257 -0.01128 0.00603 -0.00838 2.13186 A26 2.10965 0.00271 0.01491 -0.00698 0.00939 2.11904 A27 2.03329 -0.00014 -0.00364 0.00092 -0.00114 2.03215 A28 1.96556 0.00688 0.02486 0.00378 0.03121 1.99677 A29 1.91918 -0.00679 -0.02274 -0.03163 -0.05158 1.86759 A30 1.93041 0.00114 0.00898 0.01655 0.01885 1.94926 A31 1.83287 0.00091 -0.00883 0.01883 0.00368 1.83655 A32 1.93054 -0.00123 0.00565 0.01934 0.02762 1.95815 A33 1.88113 -0.00141 -0.00979 -0.02943 -0.03875 1.84238 D1 1.06096 -0.00005 0.00275 -0.01527 -0.01258 1.04838 D2 -2.06433 -0.00022 -0.00026 0.00170 0.00155 -2.06278 D3 -3.13169 0.00003 0.00085 -0.00859 -0.00781 -3.13951 D4 0.02621 -0.00014 -0.00216 0.00838 0.00631 0.03252 D5 -1.03669 0.00025 0.00099 -0.00431 -0.00343 -1.04012 D6 2.12121 0.00009 -0.00201 0.01267 0.01069 2.13190 D7 3.03046 0.00067 0.00353 0.02966 0.03296 3.06343 D8 -0.08025 -0.00174 -0.02103 -0.00745 -0.02851 -0.10877 D9 -0.12674 0.00092 0.00665 0.01379 0.02047 -0.10627 D10 3.04573 -0.00149 -0.01791 -0.02333 -0.04100 3.00473 D11 -2.80925 -0.01198 -0.11500 -0.32741 -0.44086 3.03308 D12 -0.10215 -0.00015 -0.00969 -0.06442 -0.07585 -0.17799 D13 0.30190 -0.00959 -0.08960 -0.29184 -0.37971 -0.07780 D14 3.00901 0.00223 0.01571 -0.02885 -0.01470 2.99431 D15 -3.04836 -0.00186 0.01059 0.08957 0.12446 -2.92389 D16 -0.14185 0.00308 0.04952 0.14572 0.21510 0.07326 D17 0.49276 -0.00751 -0.06695 -0.13491 -0.20607 0.28669 D18 -2.88392 -0.00257 -0.02801 -0.07876 -0.11543 -2.99935 D19 3.09195 -0.00713 -0.05486 -0.15249 -0.18977 2.90219 D20 -1.15375 -0.00616 -0.06467 -0.14723 -0.20044 -1.35419 D21 0.92186 -0.01147 -0.08570 -0.19326 -0.26795 0.65391 D22 -0.48770 0.00565 0.04930 0.12734 0.18035 -0.30735 D23 1.54978 0.00662 0.03949 0.13260 0.16968 1.71947 D24 -2.65779 0.00131 0.01846 0.08658 0.10217 -2.55562 D25 -0.23461 0.00462 0.04208 0.07580 0.11881 -0.11580 D26 2.90874 0.00571 0.04628 0.06484 0.10872 3.01746 D27 -3.13644 -0.00077 0.00241 0.01380 0.02335 -3.11309 D28 0.00691 0.00031 0.00661 0.00284 0.01327 0.02018 D29 -0.02563 0.00032 0.00065 0.00156 -0.00136 -0.02699 D30 3.12535 0.00040 -0.00197 -0.00473 -0.00832 3.11703 D31 3.11420 -0.00078 -0.00358 0.01260 0.00876 3.12296 D32 -0.01801 -0.00069 -0.00619 0.00631 0.00180 -0.01621 D33 -0.00379 0.00022 -0.00690 -0.00111 -0.00815 -0.01194 D34 -3.13987 0.00026 -0.00371 0.00437 0.00460 -3.13527 D35 3.12845 0.00013 -0.00429 0.00504 -0.00125 3.12720 D36 -0.00763 0.00017 -0.00110 0.01052 0.01150 0.00387 D37 0.25749 -0.00454 -0.02742 -0.06154 -0.08362 0.17387 D38 -1.83075 -0.00063 -0.00821 -0.03713 -0.04008 -1.87083 D39 2.42751 0.00111 0.00540 -0.02230 -0.00984 2.41767 D40 -2.88939 -0.00457 -0.03047 -0.06682 -0.09574 -2.98513 D41 1.30556 -0.00067 -0.01125 -0.04241 -0.05220 1.25336 D42 -0.71937 0.00107 0.00235 -0.02759 -0.02196 -0.74133 Item Value Threshold Converged? Maximum Force 0.035520 0.000450 NO RMS Force 0.006294 0.000300 NO Maximum Displacement 0.633907 0.001800 NO RMS Displacement 0.215766 0.001200 NO Predicted change in Energy=-2.537963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074980 -0.178204 0.056624 2 6 0 -0.070482 -0.112254 1.549656 3 7 0 1.072252 0.395128 2.240870 4 6 0 1.149024 0.624645 3.550872 5 6 0 2.365720 1.004663 4.156175 6 6 0 2.478182 0.983848 5.526437 7 6 0 1.380427 0.726357 6.381761 8 6 0 0.156142 0.519396 5.855587 9 6 0 -0.093630 0.566102 4.390152 10 35 0 -1.082750 2.262041 4.083093 11 1 0 -0.764936 -0.227721 4.061229 12 1 0 -0.704666 0.325629 6.486099 13 1 0 1.531549 0.699647 7.453996 14 1 0 3.453274 1.165534 5.968495 15 1 0 3.244369 1.181004 3.543916 16 1 0 1.903904 0.571302 1.687098 17 8 0 -1.025480 -0.467933 2.184986 18 1 0 0.911520 -0.830367 -0.217215 19 1 0 -0.844515 -0.573700 -0.372965 20 1 0 0.269381 0.817279 -0.355893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501550 0.000000 3 N 2.468642 1.428655 0.000000 4 C 3.742714 2.456641 1.332170 0.000000 5 C 4.842828 3.738519 2.390185 1.411083 0.000000 6 C 6.086428 4.848909 3.621903 2.408017 1.375027 7 C 6.521486 5.114455 4.165533 2.842151 2.449794 8 C 5.841336 4.357911 3.731070 2.511693 2.829438 9 C 4.400214 2.920466 2.451107 1.500668 2.509080 10 Br 4.848462 3.616665 3.394582 2.818712 3.671279 11 H 4.092037 2.608371 2.660246 2.156440 3.365827 12 H 6.496141 4.996239 4.602634 3.484413 3.913682 13 H 7.590345 6.171461 5.242172 3.922541 3.415333 14 H 6.940369 5.794457 4.489763 3.383345 2.119707 15 H 4.904456 4.078950 2.652098 2.167961 1.085348 16 H 2.562258 2.093881 1.014567 2.011553 2.549003 17 O 2.413479 1.200906 2.269026 2.790670 4.189793 18 H 1.095492 2.145191 2.751337 4.046227 4.960703 19 H 1.089236 2.123330 3.383010 4.561439 5.771477 20 H 1.094966 2.147244 2.750635 4.009202 4.978806 6 7 8 9 10 6 C 0.000000 7 C 1.415255 0.000000 8 C 2.390800 1.348542 0.000000 9 C 2.842512 2.482949 1.487303 0.000000 10 Br 4.049353 3.702627 2.777301 1.987172 0.000000 11 H 3.759329 3.301169 2.150881 1.090411 2.510059 12 H 3.388912 2.125814 1.084473 2.196403 3.109192 13 H 2.166187 1.083162 2.116399 3.470762 4.542976 14 H 1.085923 2.158786 3.361743 3.928232 5.033148 15 H 2.134550 3.425543 3.913910 3.498065 4.492584 16 H 3.903911 4.726302 4.520362 3.361052 4.185630 17 O 5.054564 4.982734 3.980498 2.607744 3.325485 18 H 6.223773 6.796304 6.266688 4.918158 5.659748 19 H 6.947606 7.229581 6.402425 4.954822 5.287215 20 H 6.285568 6.829251 6.219650 4.766530 4.860061 11 12 13 14 15 11 H 0.000000 12 H 2.487935 0.000000 13 H 4.200563 2.465233 0.000000 14 H 4.834472 4.273385 2.473215 0.000000 15 H 4.280963 4.998299 4.295833 2.433611 0.000000 16 H 3.660279 5.467669 5.780332 4.591734 2.369886 17 O 1.909417 4.385457 5.971944 6.086246 4.774652 18 H 4.634519 6.991624 7.846838 6.979050 4.861472 19 H 4.448383 6.919184 8.278189 7.855574 5.927893 20 H 4.655406 6.928444 7.912097 7.089171 4.918472 16 17 18 19 20 16 H 0.000000 17 O 3.147887 0.000000 18 H 2.564353 3.107072 0.000000 19 H 3.620593 2.566525 1.781514 0.000000 20 H 2.627924 3.128019 1.773785 1.782100 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.741673 0.656157 -0.170617 2 6 0 2.343227 0.425133 0.324992 3 7 0 1.334449 1.169572 -0.360015 4 6 0 0.021780 1.068599 -0.156589 5 6 0 -0.885738 1.941500 -0.793463 6 6 0 -2.194470 1.984875 -0.373889 7 6 0 -2.720914 1.090532 0.588375 8 6 0 -1.933354 0.127169 1.108228 9 6 0 -0.515448 -0.045197 0.693616 10 35 0 -0.494007 -1.689824 -0.421550 11 1 0 0.138360 -0.257224 1.540124 12 1 0 -2.310448 -0.575965 1.842724 13 1 0 -3.754311 1.185188 0.898809 14 1 0 -2.847963 2.743266 -0.794624 15 1 0 -0.524583 2.667606 -1.514793 16 1 0 1.649502 1.851323 -1.042146 17 8 0 2.023437 -0.286856 1.237669 18 1 0 4.015528 1.711419 -0.063241 19 1 0 4.430499 0.045170 0.411317 20 1 0 3.824497 0.388301 -1.229079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0482292 0.7050188 0.4935715 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 887.0283566585 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.95D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999742 0.021943 -0.005797 0.000890 Ang= 2.60 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.24892494 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0015 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 0.000080475 -0.000154835 0.000624968 2 6 -0.005445821 -0.006613278 -0.004936145 3 7 0.005366617 0.004821318 -0.003973509 4 6 -0.000330548 0.013482194 0.008595322 5 6 -0.000213199 -0.009694891 -0.004780539 6 6 0.004020287 0.004853585 -0.004682403 7 6 -0.005132273 -0.003838982 0.007327031 8 6 -0.002344151 0.002804479 -0.001568675 9 6 0.010564616 -0.012146975 0.017809233 10 35 -0.002041056 0.002145735 -0.001779539 11 1 0.001585854 0.005067780 0.002209914 12 1 0.000256265 0.001835222 -0.001034941 13 1 0.000283749 -0.000365968 -0.000876398 14 1 -0.001044958 0.001083957 -0.000646966 15 1 -0.001424211 -0.000514355 0.000010378 16 1 0.000276288 -0.000599850 0.000034517 17 8 -0.005449177 -0.002733736 -0.014159203 18 1 -0.000638958 0.000900564 -0.000040009 19 1 0.001349594 0.000444289 0.001291527 20 1 0.000280607 -0.000776253 0.000575436 ------------------------------------------------------------------- Cartesian Forces: Max 0.017809233 RMS 0.005142488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041085103 RMS 0.007978936 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.40D-02 DEPred=-2.54D-02 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 8.87D-01 DXNew= 8.4853D-01 2.6615D+00 Trust test= 5.50D-01 RLast= 8.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00438 0.00607 0.00809 0.01063 Eigenvalues --- 0.01168 0.01527 0.01558 0.01675 0.01959 Eigenvalues --- 0.02672 0.02840 0.02855 0.04271 0.07277 Eigenvalues --- 0.07398 0.07465 0.11201 0.11450 0.15565 Eigenvalues --- 0.15871 0.15966 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16051 0.16332 0.16847 0.21763 Eigenvalues --- 0.22021 0.23174 0.24278 0.25072 0.25511 Eigenvalues --- 0.27653 0.29028 0.30970 0.31177 0.32009 Eigenvalues --- 0.32192 0.32218 0.32244 0.33189 0.33248 Eigenvalues --- 0.33280 0.33412 0.40286 0.44916 0.50605 Eigenvalues --- 0.53808 0.54074 0.57330 1.01323 RFO step: Lambda=-1.89577634D-02 EMin= 2.33241611D-03 Quartic linear search produced a step of -0.15919. Iteration 1 RMS(Cart)= 0.18482384 RMS(Int)= 0.00923887 Iteration 2 RMS(Cart)= 0.01866261 RMS(Int)= 0.00147446 Iteration 3 RMS(Cart)= 0.00013842 RMS(Int)= 0.00147385 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00147385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83752 -0.00235 0.00171 -0.00625 -0.00455 2.83297 R2 2.07018 -0.00101 0.00081 -0.00938 -0.00857 2.06161 R3 2.05836 -0.00181 0.00065 -0.01370 -0.01305 2.04531 R4 2.06918 -0.00087 0.00098 -0.00998 -0.00900 2.06018 R5 2.69977 0.01908 -0.00526 0.05973 0.05447 2.75424 R6 2.26938 -0.00235 0.00080 -0.01010 -0.00929 2.26009 R7 2.51744 0.02129 0.01652 -0.05682 -0.04029 2.47714 R8 1.91725 0.00010 -0.00012 -0.00059 -0.00070 1.91655 R9 2.66656 -0.00502 0.00654 -0.06354 -0.05763 2.60893 R10 2.83585 0.00434 0.01124 -0.03889 -0.02828 2.80757 R11 2.59843 0.00029 -0.00085 0.01332 0.01232 2.61075 R12 2.05101 -0.00124 0.00043 -0.00866 -0.00823 2.04278 R13 2.67444 0.00606 -0.00436 0.03965 0.03577 2.71022 R14 2.05210 -0.00102 0.00103 -0.01048 -0.00945 2.04264 R15 2.54838 -0.00181 -0.00045 0.00050 0.00075 2.54913 R16 2.04688 -0.00082 0.00130 -0.01226 -0.01096 2.03592 R17 2.81059 -0.00258 0.00115 -0.01167 -0.01028 2.80031 R18 2.04936 -0.00113 0.00087 -0.01070 -0.00982 2.03953 R19 3.75521 0.00312 -0.00341 0.03170 0.02829 3.78350 R20 2.06058 -0.00533 0.00119 -0.02125 -0.02006 2.04052 A1 1.92695 0.00060 0.00024 0.00465 0.00489 1.93185 A2 1.90321 -0.00084 0.00010 -0.01238 -0.01228 1.89094 A3 1.93037 -0.00029 0.00111 0.00197 0.00308 1.93345 A4 1.90697 0.00021 -0.00078 0.00404 0.00327 1.91024 A5 1.88755 -0.00029 0.00046 -0.00549 -0.00503 1.88252 A6 1.90858 0.00063 -0.00117 0.00746 0.00630 1.91488 A7 2.00335 -0.01345 -0.00152 -0.04849 -0.05023 1.95311 A8 2.20194 -0.01055 -0.00372 -0.01050 -0.01443 2.18751 A9 2.07751 0.02400 0.00528 0.05995 0.06501 2.14252 A10 2.19328 0.04109 0.00806 0.16366 0.17177 2.36505 A11 2.04120 -0.02056 -0.00110 -0.08487 -0.08592 1.95529 A12 2.04832 -0.02053 -0.00695 -0.07948 -0.08637 1.96195 A13 2.11521 -0.02312 -0.01642 -0.03368 -0.04674 2.06847 A14 2.08923 0.03022 0.01190 0.05426 0.06923 2.15846 A15 2.07670 -0.00704 -0.00776 -0.01167 -0.02066 2.05604 A16 2.08739 0.00417 -0.00103 0.03805 0.03388 2.12127 A17 2.09417 -0.00292 -0.00356 0.00024 -0.00359 2.09058 A18 2.09255 -0.00104 0.00210 -0.02394 -0.02208 2.07047 A19 2.14311 0.00132 -0.00047 0.00430 0.00295 2.14607 A20 2.06755 -0.00097 -0.00035 -0.00215 -0.00206 2.06550 A21 2.07249 -0.00035 0.00083 -0.00214 -0.00088 2.07161 A22 2.09013 -0.00377 0.00141 -0.03322 -0.03171 2.05842 A23 2.08809 0.00156 0.00109 0.00709 0.00813 2.09622 A24 2.10496 0.00221 -0.00251 0.02613 0.02358 2.12854 A25 2.13186 -0.00072 0.00133 -0.00575 -0.00457 2.12729 A26 2.11904 0.00094 -0.00150 0.01555 0.01416 2.13321 A27 2.03215 -0.00023 0.00018 -0.00991 -0.00966 2.02249 A28 1.99677 0.00671 -0.00497 0.05896 0.05089 2.04766 A29 1.86759 -0.00307 0.00821 -0.04063 -0.03231 1.83528 A30 1.94926 -0.00070 -0.00300 0.01915 0.01610 1.96536 A31 1.83655 -0.00146 -0.00059 -0.02916 -0.02713 1.80942 A32 1.95815 -0.00164 -0.00440 0.01810 0.01120 1.96935 A33 1.84238 -0.00062 0.00617 -0.04286 -0.03686 1.80552 D1 1.04838 0.00014 0.00200 0.01870 0.02036 1.06874 D2 -2.06278 -0.00034 -0.00025 -0.02022 -0.02012 -2.08290 D3 -3.13951 0.00024 0.00124 0.01874 0.01963 -3.11987 D4 0.03252 -0.00024 -0.00100 -0.02019 -0.02085 0.01167 D5 -1.04012 0.00031 0.00055 0.02128 0.02148 -1.01864 D6 2.13190 -0.00018 -0.00170 -0.01764 -0.01900 2.11290 D7 3.06343 0.00049 -0.00525 0.00012 -0.00561 3.05782 D8 -0.10877 -0.00020 0.00454 -0.02954 -0.02558 -0.13435 D9 -0.10627 0.00035 -0.00326 0.03491 0.03224 -0.07403 D10 3.00473 -0.00034 0.00653 0.00525 0.01227 3.01699 D11 3.03308 -0.00106 0.07018 -0.11891 -0.04883 2.98425 D12 -0.17799 -0.00024 0.01207 0.03152 0.04379 -0.13421 D13 -0.07780 -0.00038 0.06045 -0.08908 -0.02882 -0.10663 D14 2.99431 0.00045 0.00234 0.06135 0.06379 3.05810 D15 -2.92389 -0.00099 -0.01981 -0.04758 -0.07409 -2.99798 D16 0.07326 0.00068 -0.03424 0.06402 0.02519 0.09845 D17 0.28669 -0.00326 0.03281 -0.19953 -0.16484 0.12185 D18 -2.99935 -0.00160 0.01838 -0.08794 -0.06556 -3.06491 D19 2.90219 0.00267 0.03021 0.03477 0.06134 2.96353 D20 -1.35419 0.00263 0.03191 0.00536 0.03388 -1.32030 D21 0.65391 -0.00027 0.04266 -0.05955 -0.02033 0.63358 D22 -0.30735 0.00279 -0.02871 0.18092 0.15227 -0.15508 D23 1.71947 0.00274 -0.02701 0.15150 0.12481 1.84427 D24 -2.55562 -0.00015 -0.01626 0.08660 0.07059 -2.48503 D25 -0.11580 0.00101 -0.01891 0.10600 0.08784 -0.02796 D26 3.01746 0.00119 -0.01731 0.10707 0.09108 3.10854 D27 -3.11309 -0.00050 -0.00372 -0.00751 -0.01181 -3.12489 D28 0.02018 -0.00032 -0.00211 -0.00644 -0.00857 0.01161 D29 -0.02699 -0.00105 0.00022 -0.00708 -0.00506 -0.03205 D30 3.11703 0.00002 0.00132 -0.00507 -0.00313 3.11390 D31 3.12296 -0.00122 -0.00139 -0.00815 -0.00830 3.11466 D32 -0.01621 -0.00016 -0.00029 -0.00614 -0.00637 -0.02258 D33 -0.01194 0.00117 0.00130 0.00134 0.00243 -0.00951 D34 -3.13527 0.00165 -0.00073 0.00911 0.00690 -3.12837 D35 3.12720 0.00009 0.00020 -0.00072 0.00044 3.12765 D36 0.00387 0.00057 -0.00183 0.00705 0.00492 0.00879 D37 0.17387 -0.00134 0.01331 -0.08299 -0.07217 0.10170 D38 -1.87083 -0.00024 0.00638 -0.04611 -0.04110 -1.91193 D39 2.41767 0.00212 0.00157 0.01248 0.01222 2.42989 D40 -2.98513 -0.00178 0.01524 -0.09015 -0.07614 -3.06127 D41 1.25336 -0.00068 0.00831 -0.05327 -0.04507 1.20829 D42 -0.74133 0.00167 0.00350 0.00532 0.00825 -0.73308 Item Value Threshold Converged? Maximum Force 0.041085 0.000450 NO RMS Force 0.007979 0.000300 NO Maximum Displacement 0.633079 0.001800 NO RMS Displacement 0.190734 0.001200 NO Predicted change in Energy=-1.244135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229039 -0.119242 -0.010377 2 6 0 -0.170065 -0.158886 1.434120 3 7 0 0.887884 0.338723 2.304394 4 6 0 1.008205 0.577328 3.587715 5 6 0 2.258916 0.881118 4.087174 6 6 0 2.490473 0.978506 5.445691 7 6 0 1.458863 0.807760 6.427279 8 6 0 0.203248 0.577905 5.991118 9 6 0 -0.124114 0.512160 4.547363 10 35 0 -1.180159 2.182323 4.225023 11 1 0 -0.823127 -0.276370 4.311649 12 1 0 -0.627203 0.451200 6.668710 13 1 0 1.695914 0.868340 7.476493 14 1 0 3.496381 1.188402 5.781075 15 1 0 3.091632 1.007061 3.409481 16 1 0 1.750075 0.506554 1.797394 17 8 0 -1.225578 -0.537492 1.849975 18 1 0 1.100921 -0.750821 -0.186783 19 1 0 -0.602082 -0.478471 -0.603363 20 1 0 0.485043 0.896299 -0.313159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499142 0.000000 3 N 2.449893 1.457480 0.000000 4 C 3.746808 2.562869 1.310847 0.000000 5 C 4.680923 3.744362 2.313487 1.380589 0.000000 6 C 6.007313 4.946192 3.584042 2.410423 1.381547 7 C 6.619306 5.340360 4.188579 2.884323 2.474178 8 C 6.041905 4.631247 3.757374 2.534621 2.818281 9 C 4.614800 3.185074 2.466805 1.485704 2.454941 10 Br 5.022117 3.780303 3.371124 2.787671 3.679589 11 H 4.451028 2.953043 2.708315 2.146313 3.299872 12 H 6.757867 5.289812 4.621189 3.490416 3.896003 13 H 7.692871 6.406820 5.261560 3.959827 3.435785 14 H 6.776899 5.844144 4.428715 3.372723 2.120152 15 H 4.599829 3.987499 2.554290 2.134738 1.080993 16 H 2.444015 2.064393 1.014195 1.939234 2.375354 17 O 2.398282 1.195987 2.332589 3.041767 4.377123 18 H 1.090957 2.143156 2.727353 4.002425 4.719203 19 H 1.082331 2.107158 3.367916 4.612252 5.659941 20 H 1.090201 2.143727 2.706429 3.948703 4.744448 6 7 8 9 10 6 C 0.000000 7 C 1.434186 0.000000 8 C 2.385239 1.348939 0.000000 9 C 2.803665 2.475334 1.481862 0.000000 10 Br 4.051265 3.701863 2.758091 2.002144 0.000000 11 H 3.720310 3.295255 2.145658 1.079797 2.485991 12 H 3.390240 2.130046 1.079275 2.181038 3.045350 13 H 2.183488 1.077364 2.125734 3.466868 4.535461 14 H 1.080921 2.171163 3.355823 3.884241 5.027843 15 H 2.123290 3.436970 3.897664 3.446843 4.504947 16 H 3.752465 4.648802 4.470468 3.327904 4.157867 17 O 5.388548 5.474270 4.520477 3.096917 3.611137 18 H 6.053609 6.804639 6.382616 5.050541 5.768075 19 H 6.948218 7.438536 6.726936 5.266857 5.543223 20 H 6.098595 6.810996 6.318599 4.913584 5.002185 11 12 13 14 15 11 H 0.000000 12 H 2.474567 0.000000 13 H 4.203828 2.494673 0.000000 14 H 4.791964 4.281975 2.493705 0.000000 15 H 4.217398 4.976072 4.302076 2.412709 0.000000 16 H 3.681822 5.420723 5.690869 4.402750 2.156178 17 O 2.507985 4.955378 6.493780 6.381939 4.843140 18 H 4.915582 7.171405 7.855030 6.716706 4.470592 19 H 4.924129 7.331301 8.507571 7.767684 5.652720 20 H 4.947253 7.083904 7.883253 6.803908 4.545836 16 17 18 19 20 16 H 0.000000 17 O 3.153936 0.000000 18 H 2.437078 3.099434 0.000000 19 H 3.502364 2.532015 1.774241 0.000000 20 H 2.491314 3.108236 1.763032 1.776528 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.797093 0.666449 -0.319630 2 6 0 2.502561 0.281933 0.331342 3 7 0 1.375166 1.022183 -0.221157 4 6 0 0.074365 1.002129 -0.060421 5 6 0 -0.676567 2.006778 -0.637314 6 6 0 -2.025446 2.143982 -0.372035 7 6 0 -2.747579 1.247516 0.483395 8 6 0 -2.076819 0.206608 1.018400 9 6 0 -0.641573 -0.028783 0.734545 10 35 0 -0.649372 -1.666147 -0.417652 11 1 0 -0.087058 -0.338767 1.607691 12 1 0 -2.554642 -0.516593 1.661441 13 1 0 -3.794119 1.412578 0.678898 14 1 0 -2.556848 2.967723 -0.827504 15 1 0 -0.198780 2.732360 -1.280585 16 1 0 1.674981 1.753246 -0.856962 17 8 0 2.378590 -0.537186 1.193932 18 1 0 4.009849 1.724360 -0.159173 19 1 0 4.587926 0.069680 0.116134 20 1 0 3.755617 0.493111 -1.395164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0529832 0.6642941 0.4659368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 876.2361042554 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.36D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999576 -0.009970 -0.003970 0.027070 Ang= -3.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.24837968 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0015 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 0.001601145 -0.001134248 0.001746907 2 6 -0.007659233 0.001719848 -0.000241630 3 7 0.002611585 -0.002146889 -0.031571574 4 6 -0.012957489 -0.004497611 0.022545664 5 6 0.023323933 0.007209184 0.017880904 6 6 -0.006999084 -0.000011797 -0.003293058 7 6 0.000937274 -0.000902279 -0.009988197 8 6 0.003161003 -0.001331854 -0.000552460 9 6 -0.005009825 0.000470647 0.001409114 10 35 -0.002712673 0.003250482 -0.001479715 11 1 -0.003936926 -0.004414263 -0.002544779 12 1 -0.001700173 0.000175744 0.001618674 13 1 0.000354676 0.000335224 0.002554678 14 1 0.002136289 0.000223517 0.000507028 15 1 0.001593734 -0.000222720 -0.001762864 16 1 -0.000177328 -0.000861907 -0.002964027 17 8 0.005627275 0.002304338 0.009274201 18 1 0.001435317 -0.001354960 -0.000836649 19 1 -0.001756755 -0.000954454 -0.001893769 20 1 0.000127255 0.002143999 -0.000408448 ------------------------------------------------------------------- Cartesian Forces: Max 0.031571574 RMS 0.007215184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028169475 RMS 0.006227104 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 5.45D-04 DEPred=-1.24D-02 R=-4.38D-02 Trust test=-4.38D-02 RLast= 4.61D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00471 0.00607 0.00783 0.01086 Eigenvalues --- 0.01193 0.01503 0.01548 0.01665 0.01950 Eigenvalues --- 0.02679 0.02842 0.02872 0.04154 0.07250 Eigenvalues --- 0.07339 0.07454 0.12039 0.14218 0.15862 Eigenvalues --- 0.15902 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16005 0.16066 0.16571 0.18748 0.22014 Eigenvalues --- 0.22314 0.23323 0.24251 0.24962 0.25620 Eigenvalues --- 0.28429 0.30282 0.31138 0.31708 0.31980 Eigenvalues --- 0.32193 0.32236 0.32289 0.33194 0.33248 Eigenvalues --- 0.33282 0.33412 0.44885 0.45517 0.49143 Eigenvalues --- 0.53295 0.55045 0.56987 1.01392 RFO step: Lambda=-5.86860312D-03 EMin= 2.30803822D-03 Quartic linear search produced a step of -0.56241. Iteration 1 RMS(Cart)= 0.14286929 RMS(Int)= 0.00896481 Iteration 2 RMS(Cart)= 0.01464879 RMS(Int)= 0.00139178 Iteration 3 RMS(Cart)= 0.00011656 RMS(Int)= 0.00139061 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00139061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83297 0.00168 0.00256 0.00555 0.00811 2.84108 R2 2.06161 0.00207 0.00482 0.00437 0.00919 2.07080 R3 2.04531 0.00270 0.00734 0.00330 0.01064 2.05595 R4 2.06018 0.00214 0.00506 0.00497 0.01003 2.07022 R5 2.75424 -0.00504 -0.03063 -0.00016 -0.03080 2.72344 R6 2.26009 -0.00247 0.00523 -0.00008 0.00514 2.26523 R7 2.47714 0.02622 0.02266 0.10219 0.12485 2.60199 R8 1.91655 0.00119 0.00040 0.00124 0.00163 1.91818 R9 2.60893 0.02264 0.03241 0.04230 0.07343 2.68237 R10 2.80757 0.00369 0.01590 0.02826 0.04296 2.85053 R11 2.61075 -0.00786 -0.00693 -0.01052 -0.01706 2.59368 R12 2.04278 0.00231 0.00463 0.00328 0.00791 2.05069 R13 2.71022 -0.00269 -0.02012 -0.01097 -0.02962 2.68060 R14 2.04264 0.00219 0.00532 0.00468 0.01000 2.05264 R15 2.54913 0.00042 -0.00042 0.00156 0.00225 2.55137 R16 2.03592 0.00258 0.00616 0.00612 0.01229 2.04821 R17 2.80031 -0.00141 0.00578 -0.00190 0.00356 2.80388 R18 2.03953 0.00230 0.00552 0.00447 0.00999 2.04953 R19 3.78350 0.00438 -0.01591 0.00217 -0.01374 3.76976 R20 2.04052 0.00633 0.01128 0.00473 0.01601 2.05653 A1 1.93185 0.00069 -0.00275 0.00557 0.00281 1.93466 A2 1.89094 0.00061 0.00690 -0.00234 0.00455 1.89549 A3 1.93345 -0.00063 -0.00173 0.00153 -0.00021 1.93324 A4 1.91024 -0.00063 -0.00184 -0.00313 -0.00498 1.90526 A5 1.88252 0.00014 0.00283 0.00062 0.00344 1.88596 A6 1.91488 -0.00019 -0.00354 -0.00233 -0.00588 1.90900 A7 1.95311 0.00705 0.02825 -0.01149 0.01605 1.96917 A8 2.18751 0.00868 0.00812 -0.00403 0.00337 2.19088 A9 2.14252 -0.01572 -0.03656 0.01600 -0.02127 2.12125 A10 2.36505 -0.02817 -0.09661 0.01059 -0.08602 2.27903 A11 1.95529 0.01136 0.04832 -0.00447 0.04384 1.99913 A12 1.96195 0.01677 0.04858 -0.00597 0.04260 2.00455 A13 2.06847 0.01437 0.02629 -0.03563 -0.00660 2.06186 A14 2.15846 -0.01758 -0.03893 0.04497 0.00834 2.16680 A15 2.05604 0.00321 0.01162 -0.00860 -0.00344 2.05260 A16 2.12127 -0.00577 -0.01906 -0.00941 -0.03438 2.08689 A17 2.09058 0.00244 0.00202 -0.00918 -0.00594 2.08464 A18 2.07047 0.00332 0.01242 0.01606 0.02903 2.09950 A19 2.14607 0.00034 -0.00166 0.00024 -0.00294 2.14312 A20 2.06550 -0.00036 0.00116 -0.00328 -0.00136 2.06414 A21 2.07161 0.00002 0.00049 0.00305 0.00430 2.07592 A22 2.05842 0.00649 0.01784 0.01186 0.02905 2.08747 A23 2.09622 -0.00306 -0.00457 -0.00197 -0.00629 2.08993 A24 2.12854 -0.00343 -0.01326 -0.00997 -0.02297 2.10558 A25 2.12729 0.00057 0.00257 0.00230 0.00244 2.12972 A26 2.13321 -0.00052 -0.00797 -0.00104 -0.00781 2.12540 A27 2.02249 -0.00005 0.00544 -0.00149 0.00514 2.02763 A28 2.04766 -0.00492 -0.02862 -0.01666 -0.05005 1.99761 A29 1.83528 0.00075 0.01817 0.00279 0.02252 1.85781 A30 1.96536 0.00074 -0.00906 -0.00439 -0.01235 1.95302 A31 1.80942 0.00231 0.01526 0.02576 0.04121 1.85063 A32 1.96935 0.00267 -0.00630 -0.00159 -0.00585 1.96350 A33 1.80552 -0.00105 0.02073 0.00032 0.02058 1.82610 D1 1.06874 -0.00039 -0.01145 -0.02613 -0.03760 1.03115 D2 -2.08290 0.00043 0.01132 0.02669 0.03800 -2.04490 D3 -3.11987 -0.00037 -0.01104 -0.02809 -0.03914 3.12417 D4 0.01167 0.00046 0.01173 0.02473 0.03646 0.04813 D5 -1.01864 -0.00060 -0.01208 -0.03152 -0.04361 -1.06225 D6 2.11290 0.00022 0.01069 0.02130 0.03199 2.14489 D7 3.05782 0.00105 0.00315 0.03997 0.04309 3.10091 D8 -0.13435 0.00074 0.01439 0.04373 0.05809 -0.07626 D9 -0.07403 0.00009 -0.01813 -0.01114 -0.02925 -0.10327 D10 3.01699 -0.00022 -0.00690 -0.00738 -0.01425 3.00274 D11 2.98425 0.00056 0.02746 -0.05390 -0.02628 2.95797 D12 -0.13421 0.00009 -0.02463 -0.09298 -0.11777 -0.25198 D13 -0.10663 0.00098 0.01621 -0.05771 -0.04133 -0.14796 D14 3.05810 0.00051 -0.03587 -0.09679 -0.13282 2.92528 D15 -2.99798 0.00000 0.04167 0.11867 0.16285 -2.83513 D16 0.09845 -0.00009 -0.01417 0.05261 0.04163 0.14008 D17 0.12185 0.00015 0.09271 0.15619 0.24844 0.37029 D18 -3.06491 0.00006 0.03687 0.09013 0.12723 -2.93769 D19 2.96353 0.00009 -0.03450 -0.12062 -0.15249 2.81104 D20 -1.32030 0.00086 -0.01906 -0.09549 -0.11362 -1.43392 D21 0.63358 0.00038 0.01143 -0.09557 -0.08253 0.55105 D22 -0.15508 -0.00051 -0.08564 -0.15910 -0.24349 -0.39857 D23 1.84427 0.00026 -0.07019 -0.13397 -0.20462 1.63965 D24 -2.48503 -0.00023 -0.03970 -0.13406 -0.17352 -2.65856 D25 -0.02796 0.00061 -0.04940 -0.06881 -0.11723 -0.14519 D26 3.10854 0.00002 -0.05122 -0.06521 -0.11623 2.99231 D27 -3.12489 0.00072 0.00664 -0.00285 0.00594 -3.11896 D28 0.01161 0.00013 0.00482 0.00074 0.00693 0.01854 D29 -0.03205 -0.00041 0.00284 -0.01858 -0.01556 -0.04761 D30 3.11390 -0.00026 0.00176 0.00036 0.00195 3.11585 D31 3.11466 0.00019 0.00467 -0.02217 -0.01655 3.09811 D32 -0.02258 0.00034 0.00358 -0.00323 0.00096 -0.02162 D33 -0.00951 -0.00018 -0.00137 0.00724 0.00544 -0.00407 D34 -3.12837 0.00018 -0.00388 0.01981 0.01572 -3.11264 D35 3.12765 -0.00033 -0.00025 -0.01204 -0.01219 3.11546 D36 0.00879 0.00003 -0.00276 0.00053 -0.00191 0.00688 D37 0.10170 0.00054 0.04059 0.08045 0.12080 0.22250 D38 -1.91193 0.00055 0.02312 0.06785 0.09208 -1.81985 D39 2.42989 -0.00061 -0.00687 0.05408 0.04738 2.47726 D40 -3.06127 0.00019 0.04282 0.06863 0.11090 -2.95037 D41 1.20829 0.00021 0.02535 0.05603 0.08219 1.29047 D42 -0.73308 -0.00096 -0.00464 0.04226 0.03748 -0.69560 Item Value Threshold Converged? Maximum Force 0.028169 0.000450 NO RMS Force 0.006227 0.000300 NO Maximum Displacement 0.525918 0.001800 NO RMS Displacement 0.149737 0.001200 NO Predicted change in Energy=-2.529733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198350 -0.226747 -0.013867 2 6 0 -0.120415 -0.178435 1.454591 3 7 0 0.939358 0.405037 2.237821 4 6 0 1.016787 0.664504 3.587848 5 6 0 2.275307 1.040255 4.126148 6 6 0 2.485603 0.955330 5.479797 7 6 0 1.446641 0.669179 6.402213 8 6 0 0.180580 0.523184 5.956545 9 6 0 -0.168555 0.657687 4.520746 10 35 0 -1.046260 2.439091 4.331670 11 1 0 -0.927214 -0.057074 4.207891 12 1 0 -0.644539 0.330357 6.633504 13 1 0 1.672744 0.590037 7.459274 14 1 0 3.493126 1.111102 5.854616 15 1 0 3.104098 1.240837 3.454966 16 1 0 1.774965 0.636891 1.710234 17 8 0 -1.105409 -0.628260 1.968740 18 1 0 1.108092 -0.809709 -0.196483 19 1 0 -0.635215 -0.693050 -0.534817 20 1 0 0.356223 0.782179 -0.410465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503435 0.000000 3 N 2.453231 1.441183 0.000000 4 C 3.799542 2.560187 1.376914 0.000000 5 C 4.801955 3.789710 2.398758 1.419447 0.000000 6 C 6.067057 4.927376 3.633745 2.412772 1.372517 7 C 6.597500 5.258619 4.203483 2.847006 2.450481 8 C 6.017353 4.566230 3.797185 2.515937 2.829417 9 C 4.634605 3.178478 2.550108 1.508436 2.504900 10 Br 5.247803 3.998276 3.530476 2.821097 3.609957 11 H 4.372520 2.871639 2.752965 2.164317 3.386289 12 H 6.723717 5.230173 4.672937 3.485352 3.913603 13 H 7.660863 6.313651 5.275951 3.927310 3.416945 14 H 6.861814 5.837877 4.483466 3.386731 2.115586 15 H 4.757097 4.051335 2.620325 2.169490 1.085179 16 H 2.490805 2.079080 1.015058 2.025101 2.499937 17 O 2.406602 1.198710 2.306769 2.965884 4.343684 18 H 1.095821 2.152622 2.725787 4.062364 4.844574 19 H 1.087961 2.118394 3.372329 4.644183 5.761951 20 H 1.095512 2.151371 2.737828 4.054220 4.932579 6 7 8 9 10 6 C 0.000000 7 C 1.418512 0.000000 8 C 2.393151 1.350128 0.000000 9 C 2.837767 2.479699 1.483747 0.000000 10 Br 3.999225 3.692464 2.795722 1.994872 0.000000 11 H 3.780215 3.313258 2.149813 1.088267 2.502066 12 H 3.394027 2.131040 1.084563 2.190308 3.147472 13 H 2.170832 1.083866 2.118777 3.468415 4.538050 14 H 1.086213 2.164084 3.365859 3.923354 4.968798 15 H 2.136350 3.429318 3.914063 3.490875 4.407935 16 H 3.849158 4.703563 4.537197 3.417116 4.251960 17 O 5.265989 5.277498 4.345363 3.007340 3.872412 18 H 6.101889 6.770857 6.363697 5.102483 5.974956 19 H 6.973682 7.369680 6.654512 5.253664 5.801893 20 H 6.265734 6.900316 6.374696 4.960618 5.215376 11 12 13 14 15 11 H 0.000000 12 H 2.472570 0.000000 13 H 4.213078 2.473688 0.000000 14 H 4.859604 4.282115 2.481982 0.000000 15 H 4.301505 4.998436 4.301954 2.434439 0.000000 16 H 3.744550 5.494229 5.750140 4.511414 2.274958 17 O 2.317715 4.784492 6.272826 6.266733 4.839663 18 H 4.909933 7.142841 7.803124 6.781866 4.639165 19 H 4.794060 7.241013 8.418936 7.818122 5.800065 20 H 4.866289 7.129036 7.981412 7.014242 4.764739 16 17 18 19 20 16 H 0.000000 17 O 3.156579 0.000000 18 H 2.484540 3.101726 0.000000 19 H 3.552178 2.548152 1.779663 0.000000 20 H 2.555641 3.128310 1.773473 1.781773 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.935866 0.340005 -0.305084 2 6 0 2.578207 0.153848 0.313322 3 7 0 1.544580 0.883041 -0.377258 4 6 0 0.186976 0.939750 -0.154577 5 6 0 -0.565321 1.920826 -0.851978 6 6 0 -1.820358 2.254307 -0.407598 7 6 0 -2.484095 1.542834 0.624601 8 6 0 -1.896733 0.456361 1.169973 9 6 0 -0.568799 -0.029238 0.720207 10 35 0 -0.922070 -1.642716 -0.398454 11 1 0 0.042013 -0.394114 1.543675 12 1 0 -2.383787 -0.129039 1.942217 13 1 0 -3.465640 1.863830 0.953684 14 1 0 -2.320242 3.102238 -0.866932 15 1 0 -0.086684 2.506349 -1.630234 16 1 0 1.877686 1.471643 -1.134180 17 8 0 2.346995 -0.467058 1.312282 18 1 0 4.220391 1.398232 -0.309994 19 1 0 4.662589 -0.222513 0.277245 20 1 0 3.943651 -0.018535 -1.340233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0269468 0.6335069 0.4599041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 867.2305864764 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 3.85D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997055 0.015315 -0.013893 0.073855 Ang= 8.80 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998592 0.024048 -0.010145 0.046182 Ang= 6.08 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) = -3014.24808590 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0016 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 -0.000400635 0.001700873 -0.000617931 2 6 -0.002786967 -0.007765777 -0.002014263 3 7 0.000110563 0.012071655 0.031182888 4 6 0.005232223 0.009433238 -0.021416720 5 6 -0.005357365 -0.010323624 -0.007587122 6 6 0.003986983 0.006075626 -0.003844614 7 6 -0.007436714 -0.003422464 0.005749101 8 6 -0.000369895 0.002721199 0.001956299 9 6 0.006711430 -0.018197745 -0.005923808 10 35 -0.000332771 0.001274724 -0.002302602 11 1 -0.000165522 0.001393562 -0.001090928 12 1 0.000717993 0.001832516 -0.000562998 13 1 0.000045737 -0.000564086 -0.001517578 14 1 -0.001340048 0.000731392 -0.000144900 15 1 -0.000498480 -0.001155079 0.000945945 16 1 0.000609535 -0.001244858 0.001455971 17 8 0.001618179 0.005391211 0.004085308 18 1 -0.001016236 0.000781608 0.000649133 19 1 0.000657069 0.000384946 0.000565257 20 1 0.000014924 -0.001118919 0.000433561 ------------------------------------------------------------------- Cartesian Forces: Max 0.031182888 RMS 0.006621353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036897640 RMS 0.005291258 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.14351306 RMS(Int)= 0.00817681 Iteration 2 RMS(Cart)= 0.01286762 RMS(Int)= 0.00004568 Iteration 3 RMS(Cart)= 0.00008081 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 7 6 5 DE= 5.45D-04 DEPred=-2.53D-03 R=-2.16D-01 Trust test=-2.16D-01 RLast= 4.61D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56241. Iteration 1 RMS(Cart)= 0.10680046 RMS(Int)= 0.00332416 Iteration 2 RMS(Cart)= 0.00590622 RMS(Int)= 0.00108442 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00108442 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83297 0.00168 0.00256 0.00000 0.01067 2.84364 R2 2.06161 0.00207 0.00482 0.00000 0.01401 2.07562 R3 2.04531 0.00270 0.00734 0.00000 0.01798 2.06329 R4 2.06018 0.00214 0.00506 0.00000 0.01510 2.07528 R5 2.75424 -0.00504 -0.03063 0.00000 -0.06143 2.69281 R6 2.26009 -0.00247 0.00523 0.00000 0.01037 2.27046 R7 2.47714 0.02622 0.02266 0.00000 0.14751 2.62465 R8 1.91655 0.00119 0.00040 0.00000 0.00203 1.91858 R9 2.60893 0.02264 0.03241 0.00000 0.10501 2.71394 R10 2.80757 0.00369 0.01590 0.00000 0.05816 2.86573 R11 2.61075 -0.00786 -0.00693 0.00000 -0.02390 2.58685 R12 2.04278 0.00231 0.00463 0.00000 0.01254 2.05532 R13 2.71022 -0.00269 -0.02012 0.00000 -0.04892 2.66130 R14 2.04264 0.00219 0.00532 0.00000 0.01532 2.05796 R15 2.54913 0.00042 -0.00042 0.00000 0.00258 2.55170 R16 2.03592 0.00258 0.00616 0.00000 0.01845 2.05437 R17 2.80031 -0.00141 0.00578 0.00000 0.00931 2.80962 R18 2.03953 0.00230 0.00552 0.00000 0.01552 2.05505 R19 3.78350 0.00438 -0.01591 0.00000 -0.02965 3.75385 R20 2.04052 0.00633 0.01128 0.00000 0.02729 2.06781 A1 1.93185 0.00069 -0.00275 0.00000 0.00006 1.93191 A2 1.89094 0.00061 0.00690 0.00000 0.01145 1.90239 A3 1.93345 -0.00063 -0.00173 0.00000 -0.00194 1.93151 A4 1.91024 -0.00063 -0.00184 0.00000 -0.00682 1.90342 A5 1.88252 0.00014 0.00283 0.00000 0.00628 1.88880 A6 1.91488 -0.00019 -0.00354 0.00000 -0.00942 1.90546 A7 1.95311 0.00705 0.02825 0.00000 0.04389 1.99700 A8 2.18751 0.00868 0.00812 0.00000 0.01100 2.19851 A9 2.14252 -0.01572 -0.03656 0.00000 -0.05820 2.08432 A10 2.36505 -0.02817 -0.09661 0.00000 -0.18265 2.18240 A11 1.95529 0.01136 0.04832 0.00000 0.09214 2.04743 A12 1.96195 0.01677 0.04858 0.00000 0.09116 2.05311 A13 2.06847 0.01437 0.02629 0.00000 0.02097 2.08944 A14 2.15846 -0.01758 -0.03893 0.00000 -0.02929 2.12916 A15 2.05604 0.00321 0.01162 0.00000 0.00245 2.05849 A16 2.12127 -0.00577 -0.01906 0.00000 -0.05812 2.06315 A17 2.09058 0.00244 0.00202 0.00000 -0.00375 2.08683 A18 2.07047 0.00332 0.01242 0.00000 0.04091 2.11138 A19 2.14607 0.00034 -0.00166 0.00000 -0.00599 2.14008 A20 2.06550 -0.00036 0.00116 0.00000 0.00050 2.06600 A21 2.07161 0.00002 0.00049 0.00000 0.00548 2.07709 A22 2.05842 0.00649 0.01784 0.00000 0.04633 2.10475 A23 2.09622 -0.00306 -0.00457 0.00000 -0.01057 2.08565 A24 2.12854 -0.00343 -0.01326 0.00000 -0.03592 2.09262 A25 2.12729 0.00057 0.00257 0.00000 0.00359 2.13088 A26 2.13321 -0.00052 -0.00797 0.00000 -0.01504 2.11817 A27 2.02249 -0.00005 0.00544 0.00000 0.01129 2.03377 A28 2.04766 -0.00492 -0.02862 0.00000 -0.08252 1.96515 A29 1.83528 0.00075 0.01817 0.00000 0.04161 1.87689 A30 1.96536 0.00074 -0.00906 0.00000 -0.02137 1.94399 A31 1.80942 0.00231 0.01526 0.00000 0.05758 1.86700 A32 1.96935 0.00267 -0.00630 0.00000 -0.01267 1.95668 A33 1.80552 -0.00105 0.02073 0.00000 0.04099 1.84651 D1 1.06874 -0.00039 -0.01145 0.00000 -0.04941 1.01934 D2 -2.08290 0.00043 0.01132 0.00000 0.04967 -2.03323 D3 3.16331 -0.00037 -0.01104 0.00000 -0.05053 3.11278 D4 0.01167 0.00046 0.01173 0.00000 0.04854 0.06021 D5 -1.01864 -0.00060 -0.01208 0.00000 -0.05604 -1.07468 D6 2.11290 0.00022 0.01069 0.00000 0.04303 2.15593 D7 3.05782 0.00105 0.00315 0.00000 0.04566 3.10348 D8 -0.13435 0.00074 0.01439 0.00000 0.07189 -0.06246 D9 -0.07403 0.00009 -0.01813 0.00000 -0.04679 -0.12082 D10 3.01699 -0.00022 -0.00690 0.00000 -0.02056 2.99643 D11 2.98425 0.00056 0.02746 0.00000 0.00139 2.98564 D12 -0.13421 0.00009 -0.02463 0.00000 -0.14261 -0.27682 D13 -0.10663 0.00098 0.01621 0.00000 -0.02491 -0.13154 D14 3.05810 0.00051 -0.03587 0.00000 -0.16891 2.88919 D15 -2.99798 0.00000 0.04167 0.00000 0.20378 -2.79420 D16 0.09845 -0.00009 -0.01417 0.00000 0.02826 0.12671 D17 0.12185 0.00015 0.09271 0.00000 0.34156 0.46341 D18 -3.06491 0.00006 0.03687 0.00000 0.16604 -2.89887 D19 2.96353 0.00009 -0.03450 0.00000 -0.18621 2.77732 D20 -1.32030 0.00086 -0.01906 0.00000 -0.13329 -1.45359 D21 0.63358 0.00038 0.01143 0.00000 -0.07149 0.56208 D22 -0.15508 -0.00051 -0.08564 0.00000 -0.32801 -0.48309 D23 1.84427 0.00026 -0.07019 0.00000 -0.27508 1.56919 D24 -2.48503 -0.00023 -0.03970 0.00000 -0.21329 -2.69832 D25 -0.02796 0.00061 -0.04940 0.00000 -0.16511 -0.19307 D26 3.10854 0.00002 -0.05122 0.00000 -0.16642 2.94211 D27 -3.12489 0.00072 0.00664 0.00000 0.01415 -3.11074 D28 0.01161 0.00013 0.00482 0.00000 0.01284 0.02445 D29 -0.03205 -0.00041 0.00284 0.00000 -0.01169 -0.04373 D30 3.11390 -0.00026 0.00176 0.00000 0.00379 3.11769 D31 3.11466 0.00019 0.00467 0.00000 -0.01035 3.10430 D32 -0.02258 0.00034 0.00358 0.00000 0.00512 -0.01746 D33 -0.00951 -0.00018 -0.00137 0.00000 0.00358 -0.00593 D34 -3.12837 0.00018 -0.00388 0.00000 0.01090 -3.11747 D35 3.12765 -0.00033 -0.00025 0.00000 -0.01189 3.11576 D36 0.00879 0.00003 -0.00276 0.00000 -0.00457 0.00422 D37 0.10170 0.00054 0.04059 0.00000 0.15978 0.26148 D38 -1.91193 0.00055 0.02312 0.00000 0.11530 -1.79663 D39 2.42989 -0.00061 -0.00687 0.00000 0.04004 2.46993 D40 -3.06127 0.00019 0.04282 0.00000 0.15247 -2.90880 D41 1.20829 0.00021 0.02535 0.00000 0.10799 1.31628 D42 -0.73308 -0.00096 -0.00464 0.00000 0.03273 -0.70035 Item Value Threshold Converged? Maximum Force 0.036898 0.000450 NO RMS Force 0.005291 0.000300 NO Maximum Displacement 0.354275 0.001800 NO RMS Displacement 0.107951 0.001200 NO Predicted change in Energy=-7.779670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116151 -0.261827 0.031047 2 6 0 -0.062211 -0.147492 1.520847 3 7 0 1.040553 0.443928 2.202521 4 6 0 1.092707 0.694768 3.567592 5 6 0 2.327741 1.116169 4.167307 6 6 0 2.477228 0.959690 5.518994 7 6 0 1.405097 0.621441 6.367186 8 6 0 0.155463 0.484809 5.874167 9 6 0 -0.152015 0.688231 4.433813 10 35 0 -1.004917 2.474737 4.269664 11 1 0 -0.890935 -0.029653 4.065038 12 1 0 -0.685259 0.245792 6.521225 13 1 0 1.585578 0.487939 7.430881 14 1 0 3.467979 1.097713 5.949505 15 1 0 3.179972 1.349840 3.533244 16 1 0 1.857748 0.680900 1.648622 17 8 0 -0.985633 -0.580092 2.156215 18 1 0 1.008704 -0.855445 -0.208511 19 1 0 -0.762081 -0.750485 -0.395621 20 1 0 0.232399 0.731434 -0.422761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504789 0.000000 3 N 2.463312 1.424971 0.000000 4 C 3.791555 2.496478 1.388906 0.000000 5 C 4.888625 3.783181 2.443184 1.436157 0.000000 6 C 6.097897 4.864132 3.650896 2.407291 1.368900 7 C 6.525964 5.121645 4.184356 2.817923 2.436287 8 C 5.890761 4.404382 3.777042 2.498559 2.833863 9 C 4.512081 3.031810 2.541765 1.516481 2.530483 10 Br 5.168312 3.914176 3.547001 2.839229 3.600388 11 H 4.164278 2.678354 2.724683 2.169579 3.418075 12 H 6.559142 5.054368 4.654985 3.476592 3.921307 13 H 7.581485 6.168264 5.256876 3.900090 3.405348 14 H 6.936227 5.798775 4.512175 3.387889 2.115824 15 H 4.924415 4.099207 2.677428 2.187916 1.087628 16 H 2.557038 2.094947 1.015268 2.065896 2.598871 17 O 2.414862 1.201476 2.270725 2.817224 4.230868 18 H 1.098372 2.153772 2.739061 4.082789 4.977440 19 H 1.091844 2.127503 3.380304 4.608259 5.818223 20 H 1.098191 2.153350 2.761861 4.082204 5.060356 6 7 8 9 10 6 C 0.000000 7 C 1.408300 0.000000 8 C 2.396300 1.350304 0.000000 9 C 2.857311 2.483342 1.486789 0.000000 10 Br 3.997691 3.693572 2.807263 1.986452 0.000000 11 H 3.799646 3.315956 2.152340 1.094237 2.515319 12 H 3.393441 2.129420 1.087486 2.199406 3.184321 13 H 2.161690 1.087126 2.113906 3.470124 4.544373 14 H 1.089026 2.157956 3.369583 3.945802 4.972410 15 H 2.142257 3.422276 3.921206 3.514383 4.395567 16 H 3.929536 4.740599 4.559765 3.434602 4.275812 17 O 5.066618 4.989143 4.032280 2.736972 3.714703 18 H 6.185110 6.751156 6.286753 5.028058 5.932860 19 H 6.957046 7.232869 6.455857 5.075975 5.676787 20 H 6.355770 6.891349 6.302226 4.871956 5.156443 11 12 13 14 15 11 H 0.000000 12 H 2.480126 0.000000 13 H 4.210690 2.458213 0.000000 14 H 4.880809 4.278086 2.471787 0.000000 15 H 4.331061 5.008688 4.298434 2.446392 0.000000 16 H 3.728165 5.513480 5.791876 4.611309 2.397407 17 O 1.988859 4.452597 5.964388 6.085946 4.793028 18 H 4.749082 7.026491 7.778031 6.912599 4.855762 19 H 4.520364 6.988650 8.264341 7.846647 5.948709 20 H 4.688441 7.021174 7.973085 7.156041 4.971981 16 17 18 19 20 16 H 0.000000 17 O 3.151598 0.000000 18 H 2.555420 3.105660 0.000000 19 H 3.618190 2.567270 1.783734 0.000000 20 H 2.633428 3.139238 1.779533 1.784884 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.909403 0.300182 -0.217519 2 6 0 2.499030 0.210257 0.299346 3 7 0 1.543142 0.937609 -0.467323 4 6 0 0.177805 0.971790 -0.214840 5 6 0 -0.657015 1.890231 -0.937396 6 6 0 -1.879841 2.206018 -0.409321 7 6 0 -2.441557 1.506355 0.676154 8 6 0 -1.802811 0.445438 1.214465 9 6 0 -0.496778 -0.037832 0.693628 10 35 0 -0.869015 -1.661710 -0.388246 11 1 0 0.172406 -0.361736 1.496519 12 1 0 -2.235469 -0.117422 2.038249 13 1 0 -3.406904 1.814579 1.069786 14 1 0 -2.433458 3.035927 -0.846054 15 1 0 -0.235851 2.466758 -1.757867 16 1 0 1.892080 1.488549 -1.245447 17 8 0 2.152669 -0.331409 1.314322 18 1 0 4.243221 1.345944 -0.254501 19 1 0 4.568335 -0.261066 0.448014 20 1 0 3.978400 -0.118309 -1.230499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0198356 0.6570125 0.4747467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 872.9534397039 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 4.01D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997420 0.023595 -0.012986 0.066547 Ang= 8.23 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999941 0.007609 0.000646 -0.007729 Ang= 1.25 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) = -3014.24304464 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0016 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 -0.001595235 0.002107963 -0.001220578 2 6 -0.002297439 -0.012677821 -0.004806090 3 7 0.001072396 0.015083915 0.043265153 4 6 0.011259767 0.021954627 -0.026655135 5 6 -0.013903866 -0.018647142 -0.020633639 6 6 0.010271882 0.008863521 -0.003570910 7 6 -0.012195355 -0.006976677 0.015076555 8 6 -0.003013009 0.005231227 0.002713064 9 6 0.013259984 -0.025732675 0.002204995 10 35 0.000121799 0.000956447 -0.002637974 11 1 0.003467951 0.006718867 0.002223737 12 1 0.001851927 0.002933820 -0.001787632 13 1 0.000141947 -0.000539787 -0.003443012 14 1 -0.003050798 0.001335959 -0.000787365 15 1 -0.002115127 -0.001528648 0.001855462 16 1 0.000796193 -0.001021715 0.002668451 17 8 -0.004784959 0.001122450 -0.008837019 18 1 -0.002091865 0.002025772 0.001184243 19 1 0.002466374 0.001441519 0.002028193 20 1 0.000337433 -0.002651622 0.001159500 ------------------------------------------------------------------- Cartesian Forces: Max 0.043265153 RMS 0.010290325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035585393 RMS 0.006760305 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 5 ITU= 0 -1 -1 1 1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96913. Iteration 1 RMS(Cart)= 0.11681676 RMS(Int)= 0.00414733 Iteration 2 RMS(Cart)= 0.00669541 RMS(Int)= 0.00002795 Iteration 3 RMS(Cart)= 0.00000887 RMS(Int)= 0.00002721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84364 -0.00345 -0.00593 0.00000 -0.00593 2.83771 R2 2.07562 -0.00305 -0.00527 0.00000 -0.00527 2.07035 R3 2.06329 -0.00342 -0.00478 0.00000 -0.00478 2.05851 R4 2.07528 -0.00284 -0.00591 0.00000 -0.00591 2.06937 R5 2.69281 0.01477 0.00675 0.00000 0.00675 2.69955 R6 2.27046 -0.00140 -0.00104 0.00000 -0.00104 2.26942 R7 2.62465 -0.03559 -0.10391 0.00000 -0.10391 2.52075 R8 1.91858 -0.00105 -0.00128 0.00000 -0.00128 1.91729 R9 2.71394 -0.02380 -0.04592 0.00000 -0.04590 2.66805 R10 2.86573 -0.00785 -0.02896 0.00000 -0.02893 2.83680 R11 2.58685 0.00628 0.01122 0.00000 0.01122 2.59806 R12 2.05532 -0.00307 -0.00418 0.00000 -0.00418 2.05114 R13 2.66130 0.01421 0.01274 0.00000 0.01271 2.67401 R14 2.05796 -0.00292 -0.00568 0.00000 -0.00568 2.05228 R15 2.55170 -0.00387 -0.00323 0.00000 -0.00325 2.54845 R16 2.05437 -0.00328 -0.00726 0.00000 -0.00726 2.04711 R17 2.80962 -0.00073 0.00094 0.00000 0.00094 2.81057 R18 2.05505 -0.00314 -0.00552 0.00000 -0.00552 2.04953 R19 3.75385 0.00102 0.00132 0.00000 0.00132 3.75517 R20 2.06781 -0.00750 -0.00701 0.00000 -0.00701 2.06080 A1 1.93191 -0.00078 -0.00480 0.00000 -0.00480 1.92710 A2 1.90239 -0.00083 0.00080 0.00000 0.00080 1.90319 A3 1.93151 0.00042 -0.00111 0.00000 -0.00111 1.93040 A4 1.90342 0.00081 0.00344 0.00000 0.00344 1.90686 A5 1.88880 -0.00016 -0.00121 0.00000 -0.00121 1.88759 A6 1.90546 0.00058 0.00302 0.00000 0.00302 1.90848 A7 1.99700 -0.00809 0.00615 0.00000 0.00616 2.00317 A8 2.19851 -0.00623 0.00333 0.00000 0.00334 2.20185 A9 2.08432 0.01451 -0.00660 0.00000 -0.00659 2.07773 A10 2.18240 0.02425 0.01054 0.00000 0.01054 2.19294 A11 2.04743 -0.00999 -0.00603 0.00000 -0.00603 2.04140 A12 2.05311 -0.01427 -0.00464 0.00000 -0.00464 2.04847 A13 2.08944 -0.00965 0.02497 0.00000 0.02492 2.11436 A14 2.12916 0.00888 -0.03870 0.00000 -0.03875 2.09042 A15 2.05849 0.00099 0.01764 0.00000 0.01778 2.07627 A16 2.06315 0.00225 0.02349 0.00000 0.02361 2.08676 A17 2.08683 -0.00095 0.00711 0.00000 0.00709 2.09392 A18 2.11138 -0.00057 -0.01825 0.00000 -0.01826 2.09312 A19 2.14008 0.00060 0.00294 0.00000 0.00297 2.14305 A20 2.06600 -0.00016 0.00151 0.00000 0.00149 2.06749 A21 2.07709 -0.00044 -0.00446 0.00000 -0.00448 2.07261 A22 2.10475 -0.00672 -0.01417 0.00000 -0.01415 2.09060 A23 2.08565 0.00282 0.00237 0.00000 0.00236 2.08801 A24 2.09262 0.00389 0.01196 0.00000 0.01196 2.10457 A25 2.13088 -0.00321 0.00095 0.00000 0.00100 2.13188 A26 2.11817 0.00197 0.00085 0.00000 0.00082 2.11899 A27 2.03377 0.00124 -0.00157 0.00000 -0.00159 2.03218 A28 1.96515 0.00896 0.03065 0.00000 0.03075 1.99590 A29 1.87689 -0.00741 -0.00901 0.00000 -0.00905 1.86785 A30 1.94399 -0.00068 0.00510 0.00000 0.00508 1.94908 A31 1.86700 -0.00094 -0.02951 0.00000 -0.02952 1.83748 A32 1.95668 -0.00080 0.00143 0.00000 0.00139 1.95808 A33 1.84651 -0.00013 -0.00400 0.00000 -0.00399 1.84252 D1 1.01934 0.00145 0.02815 0.00000 0.02814 1.04748 D2 -2.03323 -0.00170 -0.02863 0.00000 -0.02863 -2.06187 D3 3.11278 0.00144 0.02994 0.00000 0.02994 -3.14046 D4 0.06021 -0.00170 -0.02684 0.00000 -0.02684 0.03337 D5 -1.07468 0.00189 0.03349 0.00000 0.03349 -1.04119 D6 2.15593 -0.00126 -0.02329 0.00000 -0.02328 2.13265 D7 3.10348 -0.00030 -0.03881 0.00000 -0.03882 3.06466 D8 -0.06246 -0.00088 -0.04488 0.00000 -0.04488 -0.10734 D9 -0.12082 0.00157 0.01411 0.00000 0.01411 -0.10671 D10 2.99643 0.00099 0.00804 0.00000 0.00804 3.00447 D11 2.98564 -0.00028 0.04597 0.00000 0.04596 3.03160 D12 -0.27682 0.00191 0.09577 0.00000 0.09578 -0.18104 D13 -0.13154 0.00025 0.05207 0.00000 0.05207 -0.07947 D14 2.88919 0.00244 0.10188 0.00000 0.10188 2.99108 D15 -2.79420 -0.00383 -0.12569 0.00000 -0.12572 -2.91992 D16 0.12671 -0.00027 -0.05180 0.00000 -0.05185 0.07486 D17 0.46341 -0.00651 -0.17126 0.00000 -0.17125 0.29215 D18 -2.89887 -0.00295 -0.09737 0.00000 -0.09738 -2.99625 D19 2.77732 0.00351 0.12101 0.00000 0.12097 2.89829 D20 -1.45359 0.00280 0.09634 0.00000 0.09633 -1.35726 D21 0.56208 -0.00204 0.08899 0.00000 0.08897 0.65105 D22 -0.48309 0.00494 0.17032 0.00000 0.17029 -0.31280 D23 1.56919 0.00423 0.14564 0.00000 0.14565 1.71483 D24 -2.69832 -0.00062 0.13829 0.00000 0.13828 -2.56004 D25 -0.19307 0.00252 0.07489 0.00000 0.07487 -0.11820 D26 2.94211 0.00291 0.07302 0.00000 0.07302 3.01513 D27 -3.11074 -0.00105 -0.00227 0.00000 -0.00231 -3.11305 D28 0.02445 -0.00066 -0.00414 0.00000 -0.00416 0.02028 D29 -0.04373 -0.00026 0.01622 0.00000 0.01622 -0.02751 D30 3.11769 0.00007 -0.00064 0.00000 -0.00064 3.11705 D31 3.10430 -0.00065 0.01807 0.00000 0.01806 3.12236 D32 -0.01746 -0.00032 0.00121 0.00000 0.00120 -0.01626 D33 -0.00593 0.00115 -0.00583 0.00000 -0.00582 -0.01175 D34 -3.11747 0.00114 -0.01725 0.00000 -0.01725 -3.13472 D35 3.11576 0.00081 0.01109 0.00000 0.01109 3.12685 D36 0.00422 0.00080 -0.00034 0.00000 -0.00034 0.00388 D37 0.26148 -0.00420 -0.08491 0.00000 -0.08490 0.17658 D38 -1.79663 0.00037 -0.07190 0.00000 -0.07192 -1.86856 D39 2.46993 0.00152 -0.05065 0.00000 -0.05065 2.41928 D40 -2.90880 -0.00417 -0.07398 0.00000 -0.07397 -2.98277 D41 1.31628 0.00040 -0.06097 0.00000 -0.06099 1.25529 D42 -0.70035 0.00155 -0.03972 0.00000 -0.03971 -0.74006 Item Value Threshold Converged? Maximum Force 0.035585 0.000450 NO RMS Force 0.006760 0.000300 NO Maximum Displacement 0.427680 0.001800 NO RMS Displacement 0.118265 0.001200 NO Predicted change in Energy=-2.988874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076521 -0.175875 0.054655 2 6 0 -0.067854 -0.115035 1.548110 3 7 0 1.069944 0.403639 2.238852 4 6 0 1.146075 0.629971 3.551225 5 6 0 2.360707 1.020953 4.155526 6 6 0 2.476967 0.992342 5.525138 7 6 0 1.384138 0.718747 6.381389 8 6 0 0.160158 0.503898 5.857564 9 6 0 -0.094615 0.558001 4.393258 10 35 0 -1.096700 2.248418 4.098165 11 1 0 -0.760914 -0.238981 4.061415 12 1 0 -0.696958 0.298265 6.489506 13 1 0 1.538379 0.686563 7.453153 14 1 0 3.451524 1.180662 5.965830 15 1 0 3.235710 1.209677 3.541615 16 1 0 1.898471 0.591720 1.684273 17 8 0 -1.017337 -0.484615 2.183807 18 1 0 0.920654 -0.817179 -0.221870 19 1 0 -0.838675 -0.581702 -0.374684 20 1 0 0.258072 0.822927 -0.355955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501650 0.000000 3 N 2.468489 1.428542 0.000000 4 C 3.744241 2.457871 1.333922 0.000000 5 C 4.844280 3.739920 2.391817 1.411870 0.000000 6 C 6.087122 4.849655 3.622977 2.408094 1.374835 7 C 6.522099 5.115082 4.166369 2.841546 2.449384 8 C 5.843187 4.359640 3.732672 2.511399 2.829610 9 C 4.403559 2.923792 2.453873 1.501170 2.509870 10 Br 4.858355 3.625910 3.399207 2.819319 3.669281 11 H 4.093825 2.610057 2.662093 2.156844 3.367612 12 H 6.498491 4.998398 4.604466 3.484292 3.913956 13 H 7.590692 6.171878 5.242940 3.922008 3.415023 14 H 6.940665 5.794921 4.490664 3.383589 2.119573 15 H 4.905010 4.079517 2.652816 2.168577 1.085419 16 H 2.562101 2.093915 1.014588 2.013225 2.550489 17 O 2.413530 1.200923 2.269089 2.791502 4.191132 18 H 1.095581 2.145456 2.750970 4.047383 4.961258 19 H 1.089316 2.123459 3.382941 4.562910 5.772984 20 H 1.095065 2.147432 2.750993 4.011464 4.981340 6 7 8 9 10 6 C 0.000000 7 C 1.415025 0.000000 8 C 2.390959 1.348584 0.000000 9 C 2.843034 2.482985 1.487289 0.000000 10 Br 4.047848 3.702373 2.778224 1.987150 0.000000 11 H 3.760653 3.301631 2.150906 1.090529 2.510231 12 H 3.389033 2.125901 1.084566 2.196483 3.111495 13 H 2.166031 1.083284 2.116309 3.470758 4.543015 14 H 1.086019 2.158736 3.361967 3.928842 5.031364 15 H 2.134781 3.425441 3.914174 3.498720 4.489823 16 H 3.904792 4.726899 4.521703 3.363351 4.188386 17 O 5.055300 4.983458 3.982480 2.611539 3.337744 18 H 6.222908 6.795360 6.267624 4.921513 5.668360 19 H 6.948309 7.230255 6.404460 4.958408 5.299296 20 H 6.288041 6.831595 6.222474 4.769654 4.868945 11 12 13 14 15 11 H 0.000000 12 H 2.487639 0.000000 13 H 4.200865 2.464979 0.000000 14 H 4.835992 4.273496 2.473134 0.000000 15 H 4.282733 4.998661 4.295895 2.433975 0.000000 16 H 3.662403 5.469244 5.780886 4.592446 2.370611 17 O 1.910890 4.388005 5.972383 6.086671 4.775215 18 H 4.637727 6.993100 7.845305 6.977414 4.861219 19 H 4.449997 6.921815 8.278521 7.855817 5.928495 20 H 4.656086 6.931644 7.914541 7.091621 4.920057 16 17 18 19 20 16 H 0.000000 17 O 3.148010 0.000000 18 H 2.564080 3.107038 0.000000 19 H 3.620523 2.566558 1.781583 0.000000 20 H 2.628098 3.128374 1.773962 1.782186 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.747443 0.645360 -0.171923 2 6 0 2.348374 0.418851 0.324315 3 7 0 1.341461 1.163063 -0.363439 4 6 0 0.026944 1.066131 -0.158511 5 6 0 -0.878237 1.940763 -0.798076 6 6 0 -2.185251 1.992601 -0.374758 7 6 0 -2.713540 1.104154 0.591611 8 6 0 -1.930299 0.137431 1.111859 9 6 0 -0.514715 -0.044753 0.693576 10 35 0 -0.505532 -1.689993 -0.420814 11 1 0 0.140024 -0.260018 1.538698 12 1 0 -2.309662 -0.561582 1.849252 13 1 0 -3.745581 1.205453 0.904875 14 1 0 -2.835849 2.753377 -0.795921 15 1 0 -0.514680 2.662518 -1.522666 16 1 0 1.657938 1.840961 -1.048776 17 8 0 2.027295 -0.288073 1.240494 18 1 0 4.023279 1.700641 -0.068990 19 1 0 4.435088 0.035630 0.412869 20 1 0 3.830164 0.372713 -1.229272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0468406 0.7036308 0.4929833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 886.5523815921 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.99D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000728 -0.000385 0.002082 Ang= 0.26 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997578 -0.022869 0.012604 -0.064470 Ang= -7.98 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) = -3014.24893133 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0015 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 0.000032613 -0.000087802 0.000574550 2 6 -0.005288377 -0.006817929 -0.004939885 3 7 0.005197120 0.005238033 -0.002255502 4 6 -0.000083429 0.013681200 0.007360936 5 6 -0.000615760 -0.009989336 -0.005332889 6 6 0.004156322 0.005041577 -0.004635992 7 6 -0.005280371 -0.003992033 0.007564987 8 6 -0.002421861 0.002880312 -0.001458545 9 6 0.010866662 -0.012541492 0.017277997 10 35 -0.001995212 0.002065446 -0.001827419 11 1 0.001591303 0.005142618 0.002211619 12 1 0.000283889 0.001876874 -0.001054342 13 1 0.000284272 -0.000374687 -0.000957240 14 1 -0.001119153 0.001082027 -0.000647898 15 1 -0.001443993 -0.000557223 0.000069464 16 1 0.000294788 -0.000617982 0.000120444 17 8 -0.005440317 -0.002606919 -0.013978668 18 1 -0.000689786 0.000930931 0.000004671 19 1 0.001384581 0.000480311 0.001313264 20 1 0.000286709 -0.000833926 0.000590447 ------------------------------------------------------------------- Cartesian Forces: Max 0.017277997 RMS 0.005130457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040498552 RMS 0.007817268 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 5 9 ITU= 0 0 -1 -1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00553 0.00607 0.00884 0.01069 Eigenvalues --- 0.01345 0.01540 0.01585 0.01728 0.02028 Eigenvalues --- 0.02689 0.02843 0.02862 0.04701 0.07282 Eigenvalues --- 0.07398 0.07451 0.11215 0.14814 0.15150 Eigenvalues --- 0.15934 0.15974 0.15998 0.16000 0.16000 Eigenvalues --- 0.16011 0.16142 0.16302 0.20512 0.21691 Eigenvalues --- 0.22020 0.23165 0.24529 0.25132 0.25520 Eigenvalues --- 0.28406 0.30985 0.31223 0.31949 0.32190 Eigenvalues --- 0.32217 0.32238 0.33189 0.33242 0.33281 Eigenvalues --- 0.33378 0.37931 0.44290 0.44935 0.52293 Eigenvalues --- 0.54292 0.56477 0.76686 1.01298 RFO step: Lambda=-1.24491724D-02 EMin= 2.33226839D-03 Quartic linear search produced a step of -0.02104. Iteration 1 RMS(Cart)= 0.11016523 RMS(Int)= 0.00322548 Iteration 2 RMS(Cart)= 0.00587782 RMS(Int)= 0.00045356 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00045354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83771 -0.00239 -0.00000 -0.00499 -0.00500 2.83271 R2 2.07035 -0.00108 -0.00000 -0.00471 -0.00471 2.06564 R3 2.05851 -0.00186 -0.00000 -0.00705 -0.00706 2.05145 R4 2.06937 -0.00093 -0.00000 -0.00447 -0.00447 2.06490 R5 2.69955 0.01893 0.00000 0.04153 0.04153 2.74108 R6 2.26942 -0.00230 -0.00000 -0.00705 -0.00705 2.26236 R7 2.52075 0.01924 -0.00007 0.00681 0.00674 2.52748 R8 1.91729 0.00006 -0.00000 0.00049 0.00049 1.91778 R9 2.66805 -0.00568 -0.00003 -0.01630 -0.01668 2.65137 R10 2.83680 0.00390 -0.00002 -0.01225 -0.01248 2.82432 R11 2.59806 0.00048 0.00001 0.00255 0.00243 2.60050 R12 2.05114 -0.00130 -0.00000 -0.00440 -0.00441 2.04674 R13 2.67401 0.00630 0.00001 0.02754 0.02774 2.70175 R14 2.05228 -0.00108 -0.00000 -0.00473 -0.00473 2.04755 R15 2.54845 -0.00185 -0.00000 -0.00210 -0.00176 2.54669 R16 2.04711 -0.00090 -0.00000 -0.00494 -0.00495 2.04216 R17 2.81057 -0.00254 0.00000 -0.01245 -0.01230 2.79826 R18 2.04953 -0.00119 -0.00000 -0.00509 -0.00510 2.04444 R19 3.75517 0.00303 0.00000 0.03540 0.03541 3.79058 R20 2.06080 -0.00540 -0.00000 -0.01042 -0.01043 2.05038 A1 1.92710 0.00056 -0.00000 0.00468 0.00468 1.93179 A2 1.90319 -0.00083 0.00000 -0.00711 -0.00711 1.89608 A3 1.93040 -0.00027 -0.00000 -0.00046 -0.00047 1.92993 A4 1.90686 0.00023 0.00000 0.00150 0.00151 1.90837 A5 1.88759 -0.00029 -0.00000 -0.00300 -0.00300 1.88458 A6 1.90848 0.00063 0.00000 0.00454 0.00454 1.91302 A7 2.00317 -0.01327 0.00000 -0.03263 -0.03267 1.97050 A8 2.20185 -0.01042 0.00000 -0.00524 -0.00529 2.19656 A9 2.07773 0.02370 -0.00000 0.03835 0.03830 2.11603 A10 2.19294 0.04050 0.00001 0.08826 0.08816 2.28110 A11 2.04140 -0.02020 -0.00000 -0.04855 -0.04866 1.99274 A12 2.04847 -0.02030 -0.00000 -0.04047 -0.04059 2.00788 A13 2.11436 -0.02263 0.00002 -0.02691 -0.02646 2.08789 A14 2.09042 0.02944 -0.00002 0.03406 0.03449 2.12491 A15 2.07627 -0.00675 0.00001 -0.00434 -0.00614 2.07012 A16 2.08676 0.00409 0.00001 0.01322 0.01111 2.09787 A17 2.09392 -0.00285 0.00001 -0.00181 -0.00195 2.09197 A18 2.09312 -0.00102 -0.00001 -0.00183 -0.00203 2.09109 A19 2.14305 0.00129 0.00000 0.00673 0.00598 2.14903 A20 2.06749 -0.00094 0.00000 -0.00472 -0.00435 2.06314 A21 2.07261 -0.00035 -0.00000 -0.00206 -0.00170 2.07091 A22 2.09060 -0.00387 -0.00001 -0.01248 -0.01270 2.07789 A23 2.08801 0.00160 0.00000 0.00218 0.00228 2.09029 A24 2.10457 0.00227 0.00001 0.01028 0.01039 2.11497 A25 2.13188 -0.00081 -0.00000 -0.00692 -0.00721 2.12467 A26 2.11899 0.00098 0.00000 0.01005 0.01018 2.12917 A27 2.03218 -0.00018 -0.00000 -0.00329 -0.00318 2.02900 A28 1.99590 0.00677 0.00002 0.03660 0.03494 2.03084 A29 1.86785 -0.00323 -0.00001 -0.03554 -0.03529 1.83256 A30 1.94908 -0.00071 0.00000 0.01219 0.01132 1.96039 A31 1.83748 -0.00140 -0.00002 -0.01051 -0.00976 1.82772 A32 1.95808 -0.00160 0.00000 0.01813 0.01722 1.97529 A33 1.84252 -0.00063 -0.00000 -0.03212 -0.03217 1.81035 D1 1.04748 0.00019 0.00002 0.00763 0.00758 1.05506 D2 -2.06187 -0.00039 -0.00002 -0.01068 -0.01061 -2.07248 D3 -3.14046 0.00029 0.00002 0.00787 0.00781 -3.13266 D4 0.03337 -0.00030 -0.00002 -0.01044 -0.01038 0.02299 D5 -1.04119 0.00036 0.00002 0.00866 0.00860 -1.03259 D6 2.13265 -0.00022 -0.00002 -0.00966 -0.00959 2.12306 D7 3.06466 0.00048 -0.00003 0.02147 0.02130 3.08596 D8 -0.10734 -0.00020 -0.00003 -0.01006 -0.01020 -0.11754 D9 -0.10671 0.00040 0.00001 0.03764 0.03775 -0.06896 D10 3.00447 -0.00028 0.00001 0.00610 0.00626 3.01073 D11 3.03160 -0.00100 0.00003 -0.00922 -0.00912 3.02248 D12 -0.18104 -0.00015 0.00006 0.03725 0.03720 -0.14384 D13 -0.07947 -0.00033 0.00004 0.02254 0.02269 -0.05678 D14 2.99108 0.00052 0.00007 0.06901 0.06901 3.06009 D15 -2.91992 -0.00107 -0.00008 -0.08260 -0.08316 -3.00308 D16 0.07486 0.00066 -0.00003 -0.00829 -0.00862 0.06624 D17 0.29215 -0.00337 -0.00011 -0.13025 -0.12969 0.16246 D18 -2.99625 -0.00164 -0.00007 -0.05593 -0.05515 -3.05140 D19 2.89829 0.00272 0.00008 0.06886 0.06907 2.96736 D20 -1.35726 0.00269 0.00006 0.05324 0.05269 -1.30458 D21 0.65105 -0.00031 0.00006 0.00051 0.00014 0.65119 D22 -0.31280 0.00287 0.00011 0.11334 0.11408 -0.19871 D23 1.71483 0.00284 0.00010 0.09773 0.09770 1.81253 D24 -2.56004 -0.00016 0.00009 0.04499 0.04515 -2.51488 D25 -0.11820 0.00105 0.00005 0.07572 0.07631 -0.04189 D26 3.01513 0.00123 0.00005 0.06806 0.06848 3.08361 D27 -3.11305 -0.00052 -0.00000 0.00145 0.00180 -3.11125 D28 0.02028 -0.00033 -0.00000 -0.00622 -0.00603 0.01425 D29 -0.02751 -0.00103 0.00001 -0.01342 -0.01313 -0.04064 D30 3.11705 0.00002 -0.00000 -0.00772 -0.00779 3.10926 D31 3.12236 -0.00121 0.00001 -0.00573 -0.00525 3.11711 D32 -0.01626 -0.00016 0.00000 -0.00002 0.00009 -0.01617 D33 -0.01175 0.00118 -0.00000 0.00591 0.00562 -0.00613 D34 -3.13472 0.00164 -0.00001 0.01645 0.01608 -3.11864 D35 3.12685 0.00012 0.00001 0.00014 0.00019 3.12704 D36 0.00388 0.00058 -0.00000 0.01068 0.01065 0.01453 D37 0.17658 -0.00142 -0.00006 -0.05302 -0.05385 0.12272 D38 -1.86856 -0.00021 -0.00005 -0.02247 -0.02268 -1.89123 D39 2.41928 0.00210 -0.00003 0.01277 0.01280 2.43208 D40 -2.98277 -0.00185 -0.00005 -0.06293 -0.06360 -3.04637 D41 1.25529 -0.00065 -0.00004 -0.03238 -0.03243 1.22286 D42 -0.74006 0.00167 -0.00003 0.00286 0.00305 -0.73701 Item Value Threshold Converged? Maximum Force 0.040499 0.000450 NO RMS Force 0.007817 0.000300 NO Maximum Displacement 0.360890 0.001800 NO RMS Displacement 0.110415 0.001200 NO Predicted change in Energy=-6.939082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151684 -0.134931 0.004734 2 6 0 -0.138649 -0.119889 1.475278 3 7 0 0.973187 0.374040 2.265126 4 6 0 1.080847 0.588889 3.580846 5 6 0 2.324453 0.941137 4.126651 6 6 0 2.488129 1.005609 5.491483 7 6 0 1.423699 0.775665 6.417859 8 6 0 0.186452 0.527603 5.944728 9 6 0 -0.099899 0.494718 4.492273 10 35 0 -1.159025 2.162144 4.143678 11 1 0 -0.776863 -0.304304 4.208488 12 1 0 -0.657406 0.367757 6.602599 13 1 0 1.619903 0.810719 7.479987 14 1 0 3.475410 1.227190 5.879021 15 1 0 3.174899 1.097271 3.474394 16 1 0 1.821531 0.536757 1.732446 17 8 0 -1.156323 -0.480092 1.992832 18 1 0 1.004722 -0.782559 -0.213775 19 1 0 -0.724471 -0.505731 -0.518091 20 1 0 0.391987 0.870404 -0.349587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499006 0.000000 3 N 2.458310 1.450519 0.000000 4 C 3.765081 2.534355 1.337487 0.000000 5 C 4.782159 3.771264 2.369134 1.403045 0.000000 6 C 6.071592 4.929160 3.619850 2.409280 1.376123 7 C 6.601165 5.260424 4.196362 2.863752 2.467463 8 C 5.976929 4.527794 3.765900 2.528169 2.836805 9 C 4.538475 3.079205 2.475129 1.494567 2.492078 10 Br 4.911758 3.656392 3.357470 2.794448 3.691310 11 H 4.308414 2.812786 2.701756 2.154720 3.343050 12 H 6.666269 5.176517 4.633848 3.493052 3.917980 13 H 7.676544 6.325747 5.272922 3.942473 3.429033 14 H 6.885475 5.853973 4.477636 3.379788 2.115970 15 H 4.764104 4.056790 2.613987 2.157507 1.083086 16 H 2.494903 2.083177 1.014846 1.991962 2.479651 17 O 2.404693 1.197192 2.310519 2.944392 4.323064 18 H 1.093088 2.144605 2.735629 4.035569 4.853052 19 H 1.085581 2.113192 3.376735 4.610711 5.741341 20 H 1.092698 2.142986 2.724132 4.000261 4.876078 6 7 8 9 10 6 C 0.000000 7 C 1.429706 0.000000 8 C 2.394084 1.347652 0.000000 9 C 2.820872 2.471470 1.480778 0.000000 10 Br 4.056586 3.710079 2.779535 2.005886 0.000000 11 H 3.744613 3.300019 2.152807 1.085012 2.496721 12 H 3.396443 2.128735 1.081869 2.186414 3.085084 13 H 2.178519 1.080667 2.119424 3.461793 4.547500 14 H 1.083516 2.168811 3.363181 3.904154 5.036223 15 H 2.132770 3.440076 3.918915 3.481875 4.512737 16 H 3.846366 4.708338 4.518505 3.363080 4.164089 17 O 5.265919 5.273927 4.293714 2.883313 3.406987 18 H 6.160196 6.825114 6.349272 4.999851 5.686869 19 H 6.979967 7.373196 6.607995 5.147304 5.388737 20 H 6.207270 6.846294 6.306993 4.881260 4.925816 11 12 13 14 15 11 H 0.000000 12 H 2.489519 0.000000 13 H 4.206005 2.480355 0.000000 14 H 4.818504 4.282798 2.485850 0.000000 15 H 4.256728 5.000442 4.306380 2.426812 0.000000 16 H 3.686437 5.467365 5.757598 4.517311 2.275997 17 O 2.254778 4.713568 6.283510 6.282534 4.841755 18 H 4.791574 7.109771 7.881051 6.874995 4.673973 19 H 4.731159 7.174379 8.437914 7.846341 5.806431 20 H 4.849969 7.048884 7.925502 6.959192 4.734860 16 17 18 19 20 16 H 0.000000 17 O 3.157435 0.000000 18 H 2.489086 3.103339 0.000000 19 H 3.554410 2.547919 1.777456 0.000000 20 H 2.547505 3.115771 1.768100 1.780062 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.760679 0.735625 -0.233040 2 6 0 2.419053 0.372331 0.328275 3 7 0 1.333525 1.123761 -0.272547 4 6 0 0.011499 1.047768 -0.084549 5 6 0 -0.830537 1.993341 -0.689036 6 6 0 -2.170110 2.027743 -0.375866 7 6 0 -2.787337 1.099642 0.519521 8 6 0 -2.042613 0.111723 1.053908 9 6 0 -0.605396 -0.041479 0.731976 10 35 0 -0.514293 -1.675149 -0.428369 11 1 0 -0.000378 -0.303659 1.593641 12 1 0 -2.465369 -0.628540 1.720038 13 1 0 -3.838738 1.195119 0.750352 14 1 0 -2.780035 2.805568 -0.819697 15 1 0 -0.413355 2.740767 -1.352654 16 1 0 1.636177 1.858906 -0.903321 17 8 0 2.214234 -0.432947 1.190159 18 1 0 3.977571 1.793115 -0.061242 19 1 0 4.516990 0.129436 0.255852 20 1 0 3.787412 0.556576 -1.310637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0569415 0.6828873 0.4783460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.5863415219 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.50D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999935 -0.011344 0.000416 0.000985 Ang= -1.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.25355850 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0015 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 0.000742785 0.000039593 0.000424500 2 6 -0.002509594 -0.001745999 0.000030928 3 7 0.002673814 0.000940056 -0.003353780 4 6 -0.003461888 0.001544819 0.001985519 5 6 0.002966048 -0.002074211 0.003647331 6 6 -0.001734985 0.000044769 -0.001798229 7 6 0.000653222 -0.000641251 -0.002157772 8 6 0.000479959 0.000453732 -0.001291899 9 6 0.001144988 -0.002257701 0.001156118 10 35 -0.001661447 0.001724896 -0.000006154 11 1 -0.001458556 -0.000835183 -0.001517829 12 1 -0.000485019 0.000286773 0.000295866 13 1 0.000374424 0.000147384 0.000507801 14 1 0.000297268 0.000696530 0.000370847 15 1 0.000043159 0.000064212 -0.000420705 16 1 -0.000229724 0.000243973 -0.000108651 17 8 0.002166362 0.001391703 0.003132746 18 1 0.000368414 -0.000320422 -0.000287254 19 1 -0.000413366 -0.000226533 -0.000370680 20 1 0.000044137 0.000522860 -0.000238702 ------------------------------------------------------------------- Cartesian Forces: Max 0.003647331 RMS 0.001448172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008687471 RMS 0.001516901 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 5 9 10 DE= -4.63D-03 DEPred=-6.94D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 3.5676D-01 1.0127D+00 Trust test= 6.67D-01 RLast= 3.38D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 -1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00584 0.00607 0.00959 0.01067 Eigenvalues --- 0.01420 0.01525 0.01599 0.01706 0.02088 Eigenvalues --- 0.02647 0.02842 0.02863 0.04194 0.07266 Eigenvalues --- 0.07389 0.07431 0.11642 0.14211 0.15641 Eigenvalues --- 0.15938 0.15996 0.15998 0.16000 0.16009 Eigenvalues --- 0.16025 0.16187 0.16618 0.21267 0.21978 Eigenvalues --- 0.22025 0.23332 0.24488 0.25097 0.25531 Eigenvalues --- 0.28547 0.30849 0.31227 0.32008 0.32192 Eigenvalues --- 0.32212 0.32239 0.33193 0.33245 0.33281 Eigenvalues --- 0.33386 0.41173 0.44877 0.47397 0.52564 Eigenvalues --- 0.54888 0.56432 0.73528 1.01289 RFO step: Lambda=-4.14109146D-04 EMin= 2.28508683D-03 Quartic linear search produced a step of -0.15225. Iteration 1 RMS(Cart)= 0.04258997 RMS(Int)= 0.00103916 Iteration 2 RMS(Cart)= 0.00173322 RMS(Int)= 0.00007091 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00007090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83271 0.00061 0.00076 0.00059 0.00135 2.83406 R2 2.06564 0.00053 0.00072 0.00115 0.00186 2.06750 R3 2.05145 0.00059 0.00107 0.00112 0.00219 2.05364 R4 2.06490 0.00057 0.00068 0.00139 0.00208 2.06698 R5 2.74108 -0.00166 -0.00632 0.00306 -0.00326 2.73782 R6 2.26236 -0.00091 0.00107 -0.00110 -0.00003 2.26234 R7 2.52748 0.00039 -0.00103 0.00784 0.00681 2.53430 R8 1.91778 -0.00010 -0.00007 -0.00021 -0.00029 1.91749 R9 2.65137 0.00162 0.00254 0.00199 0.00458 2.65595 R10 2.82432 0.00009 0.00190 0.00195 0.00387 2.82820 R11 2.60050 -0.00276 -0.00037 -0.00503 -0.00538 2.59512 R12 2.04674 0.00030 0.00067 0.00039 0.00107 2.04780 R13 2.70175 -0.00111 -0.00422 -0.00114 -0.00539 2.69636 R14 2.04755 0.00055 0.00072 0.00115 0.00187 2.04942 R15 2.54669 0.00035 0.00027 -0.00035 -0.00013 2.54657 R16 2.04216 0.00057 0.00075 0.00136 0.00211 2.04428 R17 2.79826 -0.00123 0.00187 -0.00410 -0.00224 2.79602 R18 2.04444 0.00052 0.00078 0.00108 0.00186 2.04630 R19 3.79058 0.00231 -0.00539 0.01380 0.00841 3.79898 R20 2.05038 0.00192 0.00159 0.00248 0.00406 2.05444 A1 1.93179 0.00025 -0.00071 0.00150 0.00079 1.93257 A2 1.89608 0.00008 0.00108 0.00001 0.00109 1.89717 A3 1.92993 0.00000 0.00007 -0.00022 -0.00015 1.92978 A4 1.90837 -0.00017 -0.00023 -0.00081 -0.00104 1.90733 A5 1.88458 -0.00007 0.00046 -0.00021 0.00024 1.88483 A6 1.91302 -0.00010 -0.00069 -0.00029 -0.00098 1.91204 A7 1.97050 0.00190 0.00497 -0.00118 0.00376 1.97426 A8 2.19656 0.00351 0.00080 0.00551 0.00628 2.20284 A9 2.11603 -0.00541 -0.00583 -0.00409 -0.00995 2.10608 A10 2.28110 -0.00869 -0.01342 -0.00870 -0.02216 2.25894 A11 1.99274 0.00419 0.00741 0.00340 0.01077 2.00351 A12 2.00788 0.00446 0.00618 0.00421 0.01036 2.01824 A13 2.08789 0.00180 0.00403 -0.00796 -0.00400 2.08389 A14 2.12491 -0.00331 -0.00525 0.00495 -0.00037 2.12454 A15 2.07012 0.00152 0.00093 0.00327 0.00447 2.07459 A16 2.09787 -0.00088 -0.00169 -0.00092 -0.00233 2.09554 A17 2.09197 0.00016 0.00030 -0.00160 -0.00132 2.09065 A18 2.09109 0.00075 0.00031 0.00421 0.00451 2.09560 A19 2.14903 -0.00012 -0.00091 0.00050 -0.00029 2.14874 A20 2.06314 0.00027 0.00066 0.00058 0.00118 2.06432 A21 2.07091 -0.00014 0.00026 -0.00106 -0.00086 2.07005 A22 2.07789 0.00113 0.00193 0.00223 0.00420 2.08209 A23 2.09029 -0.00086 -0.00035 -0.00304 -0.00341 2.08688 A24 2.11497 -0.00026 -0.00158 0.00077 -0.00083 2.11414 A25 2.12467 0.00003 0.00110 -0.00043 0.00071 2.12538 A26 2.12917 0.00002 -0.00155 0.00054 -0.00103 2.12814 A27 2.02900 -0.00005 0.00048 -0.00020 0.00027 2.02927 A28 2.03084 -0.00160 -0.00532 -0.00024 -0.00532 2.02553 A29 1.83256 0.00111 0.00537 -0.00263 0.00271 1.83527 A30 1.96039 0.00005 -0.00172 0.00060 -0.00099 1.95940 A31 1.82772 -0.00031 0.00149 -0.00097 0.00041 1.82813 A32 1.97529 0.00143 -0.00262 0.01024 0.00776 1.98305 A33 1.81035 -0.00063 0.00490 -0.00985 -0.00495 1.80540 D1 1.05506 -0.00000 -0.00115 0.00773 0.00662 1.06167 D2 -2.07248 0.00002 0.00162 -0.01124 -0.00967 -2.08215 D3 -3.13266 -0.00001 -0.00119 0.00765 0.00651 -3.12615 D4 0.02299 0.00001 0.00158 -0.01131 -0.00977 0.01322 D5 -1.03259 -0.00008 -0.00131 0.00717 0.00590 -1.02669 D6 2.12306 -0.00006 0.00146 -0.01180 -0.01038 2.11268 D7 3.08596 0.00044 -0.00324 0.01507 0.01190 3.09786 D8 -0.11754 -0.00008 0.00155 -0.00780 -0.00618 -0.12371 D9 -0.06896 0.00049 -0.00575 0.03313 0.02731 -0.04165 D10 3.01073 -0.00002 -0.00095 0.01026 0.00924 3.01997 D11 3.02248 -0.00107 0.00139 -0.09533 -0.09394 2.92854 D12 -0.14384 -0.00044 -0.00566 -0.08297 -0.08862 -0.23246 D13 -0.05678 -0.00054 -0.00345 -0.07227 -0.07574 -0.13252 D14 3.06009 0.00009 -0.01051 -0.05991 -0.07041 2.98967 D15 -3.00308 -0.00016 0.01266 -0.01882 -0.00610 -3.00918 D16 0.06624 0.00045 0.00131 0.00827 0.00959 0.07583 D17 0.16246 -0.00070 0.01974 -0.03083 -0.01120 0.15127 D18 -3.05140 -0.00009 0.00840 -0.00374 0.00449 -3.04691 D19 2.96736 -0.00016 -0.01052 0.01444 0.00388 2.97124 D20 -1.30458 -0.00064 -0.00802 0.01133 0.00339 -1.30119 D21 0.65119 -0.00075 -0.00002 -0.00140 -0.00137 0.64982 D22 -0.19871 0.00047 -0.01737 0.02652 0.00906 -0.18966 D23 1.81253 -0.00001 -0.01487 0.02342 0.00857 1.82110 D24 -2.51488 -0.00012 -0.00687 0.01068 0.00380 -2.51108 D25 -0.04189 0.00072 -0.01162 0.02111 0.00940 -0.03249 D26 3.08361 0.00071 -0.01043 0.02252 0.01204 3.09565 D27 -3.11125 0.00013 -0.00027 -0.00573 -0.00609 -3.11734 D28 0.01425 0.00012 0.00092 -0.00431 -0.00345 0.01081 D29 -0.04064 -0.00016 0.00200 -0.00635 -0.00440 -0.04504 D30 3.10926 -0.00013 0.00119 -0.00084 0.00035 3.10961 D31 3.11711 -0.00015 0.00080 -0.00779 -0.00708 3.11004 D32 -0.01617 -0.00012 -0.00001 -0.00228 -0.00232 -0.01849 D33 -0.00613 -0.00019 -0.00086 0.00275 0.00195 -0.00418 D34 -3.11864 -0.00010 -0.00245 0.00675 0.00436 -3.11427 D35 3.12704 -0.00023 -0.00003 -0.00285 -0.00290 3.12414 D36 0.01453 -0.00013 -0.00162 0.00114 -0.00048 0.01405 D37 0.12272 -0.00010 0.00820 -0.01307 -0.00474 0.11798 D38 -1.89123 -0.00041 0.00345 -0.00904 -0.00556 -1.89680 D39 2.43208 -0.00015 -0.00195 -0.00156 -0.00352 2.42856 D40 -3.04637 -0.00018 0.00968 -0.01684 -0.00705 -3.05342 D41 1.22286 -0.00050 0.00494 -0.01281 -0.00787 1.21499 D42 -0.73701 -0.00024 -0.00046 -0.00533 -0.00583 -0.74284 Item Value Threshold Converged? Maximum Force 0.008687 0.000450 NO RMS Force 0.001517 0.000300 NO Maximum Displacement 0.166133 0.001800 NO RMS Displacement 0.042604 0.001200 NO Predicted change in Energy=-3.529575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140886 -0.147350 0.011230 2 6 0 -0.111677 -0.150342 1.489528 3 7 0 0.983396 0.410174 2.254797 4 6 0 1.084934 0.607606 3.577384 5 6 0 2.335615 0.927295 4.133208 6 6 0 2.489472 0.979205 5.496852 7 6 0 1.416625 0.758524 6.411296 8 6 0 0.176796 0.536832 5.932065 9 6 0 -0.105844 0.520789 4.479810 10 35 0 -1.145203 2.208149 4.142179 11 1 0 -0.794481 -0.264731 4.178714 12 1 0 -0.672592 0.389151 6.587276 13 1 0 1.608594 0.783866 7.475611 14 1 0 3.476843 1.185967 5.894972 15 1 0 3.189741 1.080783 3.484203 16 1 0 1.814611 0.624671 1.713800 17 8 0 -1.094940 -0.556947 2.038256 18 1 0 1.023349 -0.746572 -0.232063 19 1 0 -0.726920 -0.566081 -0.491348 20 1 0 0.315061 0.871409 -0.346798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499721 0.000000 3 N 2.460538 1.448793 0.000000 4 C 3.765454 2.522996 1.341092 0.000000 5 C 4.791910 3.760264 2.371569 1.405469 0.000000 6 C 6.072646 4.909226 3.619804 2.407316 1.373277 7 C 6.588548 5.233120 4.193510 2.857246 2.462258 8 C 5.960343 4.504616 3.766822 2.524727 2.837049 9 C 4.524985 3.064676 2.479791 1.496617 2.499220 10 Br 4.926169 3.696920 3.365391 2.802542 3.709010 11 H 4.272777 2.776874 2.705144 2.157492 3.349701 12 H 6.647855 5.156813 4.638223 3.492287 3.919357 13 H 7.664092 6.298036 5.271377 3.937189 3.423563 14 H 6.893821 5.837049 4.479957 3.380377 2.114977 15 H 4.781775 4.048921 2.613258 2.159350 1.083650 16 H 2.509206 2.088427 1.014694 2.001416 2.493303 17 O 2.409122 1.197178 2.302540 2.911520 4.284916 18 H 1.094075 2.146544 2.743015 4.043449 4.855869 19 H 1.086742 2.115475 3.379285 4.605968 5.744198 20 H 1.093796 2.144336 2.725382 4.007681 4.914897 6 7 8 9 10 6 C 0.000000 7 C 1.426854 0.000000 8 C 2.394489 1.347585 0.000000 9 C 2.824922 2.470844 1.479591 0.000000 10 Br 4.068944 3.716620 2.782925 2.010334 0.000000 11 H 3.750895 3.304612 2.158732 1.087162 2.497894 12 H 3.396445 2.128904 1.082853 2.186309 3.083928 13 H 2.174762 1.081785 2.119812 3.461695 4.552334 14 H 1.084505 2.166518 3.363490 3.909066 5.047816 15 H 2.133412 3.437392 3.919917 3.487937 4.527209 16 H 3.859095 4.716225 4.525916 3.368939 4.143057 17 O 5.212453 5.211708 4.239743 2.846228 3.474877 18 H 6.160218 6.823064 6.352972 5.008296 5.706749 19 H 6.970769 7.348188 6.579769 5.126347 5.416723 20 H 6.236019 6.848213 6.289291 4.857596 4.906135 11 12 13 14 15 11 H 0.000000 12 H 2.498718 0.000000 13 H 4.212345 2.479667 0.000000 14 H 4.826415 4.281590 2.480012 0.000000 15 H 4.262251 5.002503 4.303431 2.430082 0.000000 16 H 3.697864 5.476533 5.767690 4.534343 2.287651 17 O 2.181107 4.665519 6.218658 6.230025 4.809513 18 H 4.794960 7.118249 7.879910 6.877129 4.673662 19 H 4.680263 7.142993 8.411267 7.843876 5.818711 20 H 4.796057 7.020642 7.929122 7.003964 4.794183 16 17 18 19 20 16 H 0.000000 17 O 3.157052 0.000000 18 H 2.508542 3.110861 0.000000 19 H 3.569306 2.556251 1.778552 0.000000 20 H 2.560390 3.117176 1.769943 1.781291 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.775258 0.662905 -0.241154 2 6 0 2.422326 0.374900 0.338321 3 7 0 1.353104 1.086081 -0.332489 4 6 0 0.030476 1.036619 -0.116308 5 6 0 -0.802122 2.000976 -0.709723 6 6 0 -2.132968 2.059926 -0.376159 7 6 0 -2.749142 1.151245 0.535180 8 6 0 -2.017683 0.151010 1.064788 9 6 0 -0.590239 -0.035716 0.723139 10 35 0 -0.549924 -1.688175 -0.421064 11 1 0 0.030190 -0.302940 1.574949 12 1 0 -2.447874 -0.577234 1.740929 13 1 0 -3.796326 1.268550 0.779936 14 1 0 -2.739325 2.842715 -0.818567 15 1 0 -0.380221 2.730711 -1.390738 16 1 0 1.660197 1.764244 -1.021978 17 8 0 2.187142 -0.357286 1.255832 18 1 0 4.014323 1.727159 -0.156241 19 1 0 4.517382 0.083945 0.302045 20 1 0 3.804701 0.393503 -1.300845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0425216 0.6822518 0.4785333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 879.2908245966 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.49D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999946 0.007670 -0.000779 0.006948 Ang= 1.19 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.25382423 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0015 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 0.000553085 -0.001099331 0.000126092 2 6 -0.001918386 0.002015420 -0.000277210 3 7 0.000654782 0.001508581 -0.000476515 4 6 -0.000254589 0.000879488 -0.000160495 5 6 -0.000357552 -0.000520926 0.000024592 6 6 0.000434807 0.000832449 -0.000211828 7 6 0.000035819 -0.000435370 0.000418118 8 6 -0.000990171 0.000492183 -0.000749354 9 6 0.002041970 -0.002708072 0.000740871 10 35 -0.000582959 0.000422836 -0.000322605 11 1 -0.000189002 0.000035878 -0.000528685 12 1 0.000124847 0.000115068 -0.000052705 13 1 0.000029107 -0.000056690 -0.000132699 14 1 -0.000164694 0.000149819 0.000127617 15 1 -0.000150916 -0.000402311 -0.000035219 16 1 0.000352996 -0.001150916 0.000413074 17 8 0.000460400 -0.000123483 0.000884571 18 1 -0.000136426 0.000127345 -0.000152931 19 1 0.000137220 -0.000012726 0.000026781 20 1 -0.000080337 -0.000069241 0.000338530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708072 RMS 0.000738820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236269 RMS 0.000649912 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 5 9 10 11 DE= -2.66D-04 DEPred=-3.53D-04 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 6.0000D-01 5.3020D-01 Trust test= 7.53D-01 RLast= 1.77D-01 DXMaxT set to 5.30D-01 ITU= 1 1 0 0 -1 -1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00602 0.00609 0.00930 0.01241 Eigenvalues --- 0.01443 0.01561 0.01619 0.01712 0.02307 Eigenvalues --- 0.02664 0.02840 0.02902 0.04044 0.07262 Eigenvalues --- 0.07381 0.07425 0.11164 0.13672 0.15434 Eigenvalues --- 0.15898 0.15990 0.15999 0.16006 0.16017 Eigenvalues --- 0.16046 0.16158 0.16501 0.19993 0.21812 Eigenvalues --- 0.22023 0.23390 0.24557 0.25194 0.25436 Eigenvalues --- 0.27931 0.30422 0.31260 0.32040 0.32198 Eigenvalues --- 0.32212 0.32252 0.33213 0.33244 0.33282 Eigenvalues --- 0.33373 0.41499 0.44500 0.45773 0.52269 Eigenvalues --- 0.54167 0.56254 0.69162 1.01126 RFO step: Lambda=-8.63806367D-04 EMin= 3.50643567D-03 Quartic linear search produced a step of -0.20356. Iteration 1 RMS(Cart)= 0.07161167 RMS(Int)= 0.00291772 Iteration 2 RMS(Cart)= 0.00448016 RMS(Int)= 0.00033138 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00033134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83406 -0.00025 -0.00028 -0.00037 -0.00065 2.83342 R2 2.06750 -0.00015 -0.00038 0.00155 0.00117 2.06867 R3 2.05364 -0.00012 -0.00045 0.00176 0.00131 2.05496 R4 2.06698 -0.00019 -0.00042 0.00177 0.00134 2.06832 R5 2.73782 -0.00008 0.00066 0.00232 0.00299 2.74081 R6 2.26234 0.00007 0.00001 -0.00093 -0.00093 2.26141 R7 2.53430 -0.00105 -0.00139 0.01339 0.01200 2.54630 R8 1.91749 -0.00017 0.00006 -0.00076 -0.00071 1.91679 R9 2.65595 -0.00054 -0.00093 0.00254 0.00169 2.65764 R10 2.82820 -0.00110 -0.00079 0.00332 0.00261 2.83081 R11 2.59512 0.00019 0.00109 -0.00697 -0.00589 2.58923 R12 2.04780 -0.00016 -0.00022 0.00029 0.00007 2.04788 R13 2.69636 0.00050 0.00110 -0.00252 -0.00151 2.69485 R14 2.04942 -0.00007 -0.00038 0.00182 0.00144 2.05085 R15 2.54657 0.00039 0.00003 -0.00032 -0.00038 2.54619 R16 2.04428 -0.00013 -0.00043 0.00203 0.00160 2.04587 R17 2.79602 -0.00084 0.00046 -0.00857 -0.00811 2.78791 R18 2.04630 -0.00015 -0.00038 0.00148 0.00110 2.04740 R19 3.79898 0.00071 -0.00171 0.02479 0.02308 3.82206 R20 2.05444 0.00024 -0.00083 0.00489 0.00407 2.05851 A1 1.93257 0.00036 -0.00016 0.00421 0.00405 1.93663 A2 1.89717 0.00009 -0.00022 0.00153 0.00131 1.89848 A3 1.92978 -0.00052 0.00003 -0.00420 -0.00417 1.92561 A4 1.90733 -0.00012 0.00021 -0.00138 -0.00117 1.90616 A5 1.88483 0.00006 -0.00005 0.00006 0.00002 1.88484 A6 1.91204 0.00014 0.00020 -0.00026 -0.00006 1.91198 A7 1.97426 0.00051 -0.00076 0.00119 0.00014 1.97439 A8 2.20284 0.00080 -0.00128 0.00919 0.00762 2.21046 A9 2.10608 -0.00131 0.00203 -0.01030 -0.00855 2.09754 A10 2.25894 -0.00324 0.00451 -0.02687 -0.02311 2.23583 A11 2.00351 0.00181 -0.00219 0.01141 0.00846 2.01197 A12 2.01824 0.00139 -0.00211 0.01055 0.00769 2.02593 A13 2.08389 0.00173 0.00081 -0.00727 -0.00806 2.07583 A14 2.12454 -0.00217 0.00007 0.00294 0.00136 2.12590 A15 2.07459 0.00045 -0.00091 0.00608 0.00371 2.07830 A16 2.09554 -0.00019 0.00047 -0.00074 -0.00046 2.09509 A17 2.09065 -0.00008 0.00027 -0.00417 -0.00413 2.08652 A18 2.09560 0.00029 -0.00092 0.00699 0.00585 2.10145 A19 2.14874 -0.00027 0.00006 0.00044 0.00035 2.14909 A20 2.06432 0.00031 -0.00024 0.00240 0.00223 2.06655 A21 2.07005 -0.00004 0.00017 -0.00287 -0.00262 2.06743 A22 2.08209 -0.00002 -0.00085 0.00418 0.00309 2.08518 A23 2.08688 -0.00003 0.00069 -0.00504 -0.00423 2.08265 A24 2.11414 0.00005 0.00017 0.00082 0.00110 2.11524 A25 2.12538 -0.00026 -0.00014 -0.00071 -0.00100 2.12437 A26 2.12814 0.00009 0.00021 -0.00021 0.00007 2.12821 A27 2.02927 0.00017 -0.00005 0.00092 0.00094 2.03021 A28 2.02553 0.00039 0.00108 0.00140 0.00245 2.02797 A29 1.83527 -0.00019 -0.00055 0.00069 0.00015 1.83541 A30 1.95940 -0.00040 0.00020 -0.00224 -0.00216 1.95725 A31 1.82813 0.00001 -0.00008 -0.00558 -0.00560 1.82254 A32 1.98305 0.00036 -0.00158 0.01652 0.01487 1.99791 A33 1.80540 -0.00027 0.00101 -0.01505 -0.01402 1.79138 D1 1.06167 -0.00039 -0.00135 -0.02833 -0.02977 1.03190 D2 -2.08215 0.00022 0.00197 0.01340 0.01546 -2.06668 D3 -3.12615 -0.00026 -0.00132 -0.02648 -0.02790 3.12914 D4 0.01322 0.00035 0.00199 0.01525 0.01734 0.03055 D5 -1.02669 -0.00035 -0.00120 -0.02841 -0.02970 -1.05639 D6 2.11268 0.00026 0.00211 0.01333 0.01554 2.12821 D7 3.09786 0.00091 -0.00242 0.08662 0.08403 -3.10130 D8 -0.12371 0.00042 0.00126 0.00845 0.00957 -0.11414 D9 -0.04165 0.00033 -0.00556 0.04745 0.04202 0.00038 D10 3.01997 -0.00016 -0.00188 -0.03073 -0.03243 2.98753 D11 2.92854 0.00064 0.01912 -0.01000 0.00931 2.93786 D12 -0.23246 0.00092 0.01804 0.09688 0.11478 -0.11768 D13 -0.13252 0.00112 0.01542 0.06870 0.08426 -0.04826 D14 2.98967 0.00140 0.01433 0.17559 0.18973 -3.10379 D15 -3.00918 -0.00036 0.00124 0.02818 0.02924 -2.97994 D16 0.07583 -0.00010 -0.00195 0.07071 0.06848 0.14432 D17 0.15127 -0.00060 0.00228 -0.07560 -0.07329 0.07797 D18 -3.04691 -0.00034 -0.00091 -0.03306 -0.03405 -3.08096 D19 2.97124 0.00017 -0.00079 -0.03770 -0.03876 2.93248 D20 -1.30119 0.00026 -0.00069 -0.04337 -0.04427 -1.34546 D21 0.64982 -0.00033 0.00028 -0.06167 -0.06156 0.58826 D22 -0.18966 0.00046 -0.00184 0.06848 0.06672 -0.12293 D23 1.82110 0.00055 -0.00174 0.06281 0.06122 1.88231 D24 -2.51108 -0.00004 -0.00077 0.04452 0.04392 -2.46716 D25 -0.03249 0.00039 -0.00191 0.04537 0.04337 0.01087 D26 3.09565 0.00030 -0.00245 0.04315 0.04068 3.13633 D27 -3.11734 0.00015 0.00124 0.00307 0.00411 -3.11323 D28 0.01081 0.00006 0.00070 0.00086 0.00142 0.01223 D29 -0.04504 -0.00005 0.00090 -0.00716 -0.00630 -0.05134 D30 3.10961 -0.00009 -0.00007 -0.00336 -0.00341 3.10620 D31 3.11004 0.00004 0.00144 -0.00497 -0.00364 3.10639 D32 -0.01849 -0.00000 0.00047 -0.00118 -0.00075 -0.01925 D33 -0.00418 0.00001 -0.00040 0.00242 0.00208 -0.00210 D34 -3.11427 -0.00007 -0.00089 0.00250 0.00166 -3.11261 D35 3.12414 0.00005 0.00059 -0.00149 -0.00091 3.12324 D36 0.01405 -0.00003 0.00010 -0.00140 -0.00132 0.01273 D37 0.11798 -0.00023 0.00097 -0.03302 -0.03206 0.08593 D38 -1.89680 -0.00021 0.00113 -0.03089 -0.02978 -1.92658 D39 2.42856 -0.00006 0.00072 -0.01745 -0.01668 2.41187 D40 -3.05342 -0.00016 0.00144 -0.03312 -0.03168 -3.08510 D41 1.21499 -0.00013 0.00160 -0.03099 -0.02941 1.18558 D42 -0.74284 0.00001 0.00119 -0.01755 -0.01631 -0.75915 Item Value Threshold Converged? Maximum Force 0.003236 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.382883 0.001800 NO RMS Displacement 0.072106 0.001200 NO Predicted change in Energy=-4.911854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148796 -0.188704 0.023143 2 6 0 -0.136078 -0.046764 1.488353 3 7 0 0.989408 0.475413 2.239480 4 6 0 1.078754 0.681158 3.568122 5 6 0 2.337164 0.960923 4.130257 6 6 0 2.489959 0.986184 5.491639 7 6 0 1.422474 0.726223 6.400774 8 6 0 0.183981 0.498768 5.921353 9 6 0 -0.102326 0.513467 4.474175 10 35 0 -1.220617 2.176067 4.198719 11 1 0 -0.768370 -0.280187 4.137867 12 1 0 -0.660923 0.323341 6.576486 13 1 0 1.619742 0.730070 7.465273 14 1 0 3.473779 1.199986 5.896840 15 1 0 3.185280 1.139651 3.479765 16 1 0 1.850124 0.580334 1.713165 17 8 0 -1.145406 -0.354334 2.052906 18 1 0 0.997305 -0.858932 -0.147691 19 1 0 -0.732697 -0.595194 -0.467014 20 1 0 0.393916 0.784927 -0.412638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499380 0.000000 3 N 2.461672 1.450372 0.000000 4 C 3.766743 2.516173 1.347443 0.000000 5 C 4.793639 3.756597 2.372173 1.406364 0.000000 6 C 6.063485 4.897893 3.617883 2.405090 1.370163 7 C 6.567611 5.211379 4.191279 2.853786 2.459063 8 C 5.938243 4.477894 3.769012 2.524200 2.838629 9 C 4.513069 3.038114 2.487408 1.498000 2.503919 10 Br 4.990277 3.669235 3.408086 2.814163 3.760195 11 H 4.216695 2.733899 2.695290 2.158857 3.344362 12 H 6.623000 5.128502 4.642880 3.493532 3.921616 13 H 7.641540 6.277735 5.269828 3.934825 3.419111 14 H 6.890884 5.832685 4.480334 3.380570 2.114205 15 H 4.788841 4.050274 2.607944 2.157655 1.083690 16 H 2.518355 2.094944 1.014321 2.011477 2.494872 17 O 2.412951 1.196688 2.297982 2.883576 4.263048 18 H 1.094695 2.149608 2.734798 4.023155 4.838174 19 H 1.087437 2.116646 3.381857 4.603559 5.742861 20 H 1.094508 2.141581 2.735715 4.040571 4.944196 6 7 8 9 10 6 C 0.000000 7 C 1.426055 0.000000 8 C 2.395781 1.347385 0.000000 9 C 2.824648 2.466184 1.475300 0.000000 10 Br 4.105586 3.733232 2.784545 2.022545 0.000000 11 H 3.748747 3.306570 2.166694 1.089314 2.498282 12 H 3.397692 2.129255 1.083437 2.183549 3.065881 13 H 2.172120 1.082630 2.120991 3.458194 4.563872 14 H 1.085265 2.164776 3.363789 3.909451 5.086620 15 H 2.134165 3.436670 3.921719 3.491320 4.582901 16 H 3.853695 4.709336 4.526757 3.382264 4.260726 17 O 5.180517 5.163871 4.178508 2.775543 3.318598 18 H 6.118375 6.750991 6.272012 4.945131 5.746449 19 H 6.956423 7.318293 6.545860 5.103122 5.448579 20 H 6.268523 6.890860 6.343926 4.919440 5.080019 11 12 13 14 15 11 H 0.000000 12 H 2.514488 0.000000 13 H 4.218451 2.481291 0.000000 14 H 4.825010 4.280909 2.473510 0.000000 15 H 4.252104 5.004929 4.301504 2.434979 0.000000 16 H 3.670993 5.479351 5.758667 4.530272 2.283933 17 O 2.120074 4.599645 6.173791 6.207142 4.798204 18 H 4.671034 7.025812 7.801896 6.848972 4.684016 19 H 4.615781 7.103503 8.379229 7.836820 5.825573 20 H 4.815856 7.083332 7.972900 7.033302 4.802951 16 17 18 19 20 16 H 0.000000 17 O 3.156300 0.000000 18 H 2.502313 3.112629 0.000000 19 H 3.578549 2.564828 1.778885 0.000000 20 H 2.584847 3.121912 1.771030 1.782400 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.790972 0.719967 -0.131925 2 6 0 2.409529 0.327241 0.298797 3 7 0 1.369061 1.104947 -0.346322 4 6 0 0.037487 1.035074 -0.152332 5 6 0 -0.782575 2.041944 -0.692304 6 6 0 -2.108896 2.101362 -0.353648 7 6 0 -2.724619 1.185290 0.549309 8 6 0 -2.000188 0.171190 1.061408 9 6 0 -0.580177 -0.021894 0.710984 10 35 0 -0.563150 -1.701622 -0.415476 11 1 0 0.059192 -0.291547 1.550686 12 1 0 -2.434197 -0.562838 1.729746 13 1 0 -3.770707 1.309214 0.799171 14 1 0 -2.716160 2.892277 -0.781998 15 1 0 -0.354382 2.777331 -1.363304 16 1 0 1.696363 1.875335 -0.919230 17 8 0 2.123895 -0.498782 1.116209 18 1 0 3.984761 1.774671 0.088080 19 1 0 4.511960 0.104816 0.401259 20 1 0 3.909624 0.572097 -1.209887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0306040 0.6946779 0.4754314 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 879.8265336299 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.16D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006671 0.001276 0.003773 Ang= -0.89 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.25334617 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0015 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 -0.000909456 0.001080627 -0.000778704 2 6 0.004381256 -0.003085009 0.000866826 3 7 -0.003663525 0.002227002 0.004677471 4 6 0.001949492 -0.010320766 -0.003086648 5 6 -0.002537358 0.003400908 -0.002610246 6 6 0.001887150 0.000546017 0.002112071 7 6 0.000421845 0.000095211 0.002082280 8 6 -0.000789994 -0.000180710 0.000205550 9 6 0.000601010 0.004220150 -0.002649694 10 35 0.000644440 -0.000656677 0.000484121 11 1 0.001070482 0.000833633 0.000465838 12 1 0.000407462 0.000250430 -0.000331087 13 1 -0.000383565 -0.000086555 -0.000610941 14 1 -0.000427465 -0.000479523 -0.000192762 15 1 0.000088303 -0.000378664 0.000345056 16 1 -0.000243471 0.001873173 0.000283767 17 8 -0.002263879 0.000471094 -0.001995163 18 1 -0.000471337 0.000447547 0.000584725 19 1 0.000377066 0.000325530 0.000184485 20 1 -0.000138456 -0.000583419 -0.000036945 ------------------------------------------------------------------- Cartesian Forces: Max 0.010320766 RMS 0.002140217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005834998 RMS 0.001229613 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 5 9 10 12 11 DE= 4.78D-04 DEPred=-4.91D-04 R=-9.73D-01 Trust test=-9.73D-01 RLast= 3.31D-01 DXMaxT set to 2.65D-01 ITU= -1 1 1 0 0 -1 -1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00606 0.00731 0.01101 0.01403 Eigenvalues --- 0.01513 0.01612 0.01710 0.02052 0.02253 Eigenvalues --- 0.02640 0.02843 0.02874 0.03964 0.07254 Eigenvalues --- 0.07357 0.07422 0.11183 0.13623 0.15609 Eigenvalues --- 0.15832 0.15997 0.15998 0.16005 0.16011 Eigenvalues --- 0.16079 0.16134 0.16439 0.21202 0.21901 Eigenvalues --- 0.22053 0.23306 0.24443 0.25104 0.25451 Eigenvalues --- 0.28775 0.30419 0.31231 0.32002 0.32196 Eigenvalues --- 0.32212 0.32239 0.33200 0.33243 0.33282 Eigenvalues --- 0.33379 0.41622 0.44711 0.46712 0.52285 Eigenvalues --- 0.54475 0.56499 0.67881 1.01164 RFO step: Lambda=-2.45245440D-04 EMin= 4.93605080D-03 Quartic linear search produced a step of -0.67155. Iteration 1 RMS(Cart)= 0.05340519 RMS(Int)= 0.00135345 Iteration 2 RMS(Cart)= 0.00204368 RMS(Int)= 0.00026939 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00026939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83342 -0.00029 0.00043 -0.00201 -0.00158 2.83184 R2 2.06867 -0.00073 -0.00079 -0.00144 -0.00223 2.06644 R3 2.05496 -0.00051 -0.00088 -0.00138 -0.00226 2.05270 R4 2.06832 -0.00054 -0.00090 -0.00135 -0.00226 2.06606 R5 2.74081 0.00033 -0.00200 0.00495 0.00294 2.74375 R6 2.26141 0.00085 0.00062 -0.00053 0.00010 2.26151 R7 2.54630 -0.00396 -0.00806 -0.00543 -0.01349 2.53281 R8 1.91679 -0.00016 0.00047 -0.00041 0.00007 1.91685 R9 2.65764 -0.00029 -0.00114 -0.00423 -0.00517 2.65247 R10 2.83081 -0.00267 -0.00176 -0.00919 -0.01077 2.82004 R11 2.58923 0.00259 0.00395 0.00138 0.00534 2.59458 R12 2.04788 -0.00020 -0.00005 -0.00107 -0.00112 2.04675 R13 2.69485 0.00042 0.00101 0.00509 0.00592 2.70077 R14 2.05085 -0.00055 -0.00096 -0.00105 -0.00202 2.04884 R15 2.54619 0.00046 0.00025 0.00108 0.00113 2.54732 R16 2.04587 -0.00067 -0.00107 -0.00133 -0.00240 2.04348 R17 2.78791 0.00074 0.00545 -0.00478 0.00065 2.78856 R18 2.04740 -0.00056 -0.00074 -0.00133 -0.00207 2.04533 R19 3.82206 -0.00096 -0.01550 0.01115 -0.00434 3.81771 R20 2.05851 -0.00141 -0.00273 -0.00078 -0.00351 2.05499 A1 1.93663 -0.00079 -0.00272 0.00138 -0.00134 1.93529 A2 1.89848 0.00010 -0.00088 0.00026 -0.00062 1.89786 A3 1.92561 0.00050 0.00280 -0.00259 0.00020 1.92582 A4 1.90616 0.00029 0.00079 0.00049 0.00128 1.90744 A5 1.88484 0.00009 -0.00001 -0.00021 -0.00023 1.88462 A6 1.91198 -0.00020 0.00004 0.00071 0.00075 1.91273 A7 1.97439 -0.00094 -0.00009 -0.00156 -0.00146 1.97293 A8 2.21046 -0.00233 -0.00512 0.00189 -0.00303 2.20744 A9 2.09754 0.00331 0.00574 -0.00137 0.00456 2.10210 A10 2.23583 0.00583 0.01552 -0.00567 0.01034 2.24617 A11 2.01197 -0.00230 -0.00568 0.00135 -0.00384 2.00813 A12 2.02593 -0.00340 -0.00516 -0.00025 -0.00492 2.02101 A13 2.07583 -0.00064 0.00541 0.00681 0.01077 2.08660 A14 2.12590 0.00173 -0.00091 -0.00369 -0.00602 2.11988 A15 2.07830 -0.00093 -0.00249 0.00074 -0.00219 2.07611 A16 2.09509 0.00097 0.00031 -0.00053 0.00037 2.09545 A17 2.08652 -0.00021 0.00277 -0.00047 0.00212 2.08864 A18 2.10145 -0.00077 -0.00393 0.00106 -0.00304 2.09841 A19 2.14909 -0.00063 -0.00024 -0.00117 -0.00128 2.14781 A20 2.06655 0.00034 -0.00150 0.00195 0.00039 2.06694 A21 2.06743 0.00030 0.00176 -0.00084 0.00086 2.06829 A22 2.08518 -0.00110 -0.00207 -0.00189 -0.00408 2.08110 A23 2.08265 0.00083 0.00284 0.00008 0.00297 2.08562 A24 2.11524 0.00027 -0.00074 0.00172 0.00103 2.11627 A25 2.12437 0.00048 0.00067 -0.00218 -0.00146 2.12292 A26 2.12821 -0.00025 -0.00005 0.00134 0.00126 2.12946 A27 2.03021 -0.00023 -0.00063 0.00063 -0.00005 2.03016 A28 2.02797 0.00112 -0.00164 0.00485 0.00367 2.03165 A29 1.83541 0.00020 -0.00010 -0.00186 -0.00209 1.83333 A30 1.95725 -0.00063 0.00145 -0.00172 -0.00032 1.95692 A31 1.82254 -0.00080 0.00376 -0.00509 -0.00132 1.82122 A32 1.99791 -0.00033 -0.00998 0.00790 -0.00234 1.99558 A33 1.79138 0.00039 0.00941 -0.00735 0.00208 1.79346 D1 1.03190 0.00063 0.01999 -0.01987 0.00018 1.03208 D2 -2.06668 -0.00062 -0.01038 0.00844 -0.00200 -2.06868 D3 3.12914 0.00057 0.01874 -0.01826 0.00053 3.12967 D4 0.03055 -0.00068 -0.01164 0.01006 -0.00164 0.02891 D5 -1.05639 0.00070 0.01994 -0.01881 0.00119 -1.05520 D6 2.12821 -0.00056 -0.01043 0.00951 -0.00098 2.12723 D7 -3.10130 -0.00089 -0.05643 0.04528 -0.01105 -3.11235 D8 -0.11414 -0.00018 -0.00643 0.00822 0.00188 -0.11226 D9 0.00038 0.00013 -0.02822 0.01909 -0.00921 -0.00884 D10 2.98753 0.00084 0.02178 -0.01797 0.00371 2.99125 D11 2.93786 0.00048 -0.00625 0.01242 0.00621 2.94406 D12 -0.11768 -0.00164 -0.07708 -0.04016 -0.11732 -0.23500 D13 -0.04826 -0.00033 -0.05658 0.04962 -0.00689 -0.05515 D14 -3.10379 -0.00245 -0.12741 -0.00297 -0.13042 3.04898 D15 -2.97994 -0.00103 -0.01963 -0.06031 -0.08041 -3.06035 D16 0.14432 -0.00155 -0.04599 -0.05644 -0.10275 0.04157 D17 0.07797 0.00117 0.04922 -0.00941 0.03979 0.11776 D18 -3.08096 0.00065 0.02286 -0.00554 0.01746 -3.06350 D19 2.93248 0.00113 0.02603 0.05391 0.07955 3.01203 D20 -1.34546 0.00087 0.02973 0.04895 0.07845 -1.26700 D21 0.58826 0.00115 0.04134 0.03860 0.07962 0.66787 D22 -0.12293 -0.00100 -0.04481 0.00096 -0.04388 -0.16681 D23 1.88231 -0.00127 -0.04111 -0.00400 -0.04497 1.83734 D24 -2.46716 -0.00098 -0.02950 -0.01435 -0.04381 -2.51097 D25 0.01087 -0.00063 -0.02912 0.01443 -0.01477 -0.00390 D26 3.13633 -0.00061 -0.02732 0.01020 -0.01709 3.11924 D27 -3.11323 -0.00011 -0.00276 0.01054 0.00764 -3.10559 D28 0.01223 -0.00009 -0.00095 0.00631 0.00531 0.01754 D29 -0.05134 -0.00010 0.00423 -0.01062 -0.00631 -0.05765 D30 3.10620 0.00013 0.00229 -0.00390 -0.00152 3.10468 D31 3.10639 -0.00012 0.00245 -0.00641 -0.00398 3.10242 D32 -0.01925 0.00011 0.00051 0.00031 0.00081 -0.01844 D33 -0.00210 0.00032 -0.00140 0.00209 0.00076 -0.00134 D34 -3.11261 0.00042 -0.00112 0.01068 0.00954 -3.10307 D35 3.12324 0.00009 0.00061 -0.00478 -0.00410 3.11914 D36 0.01273 0.00019 0.00089 0.00381 0.00469 0.01742 D37 0.08593 0.00035 0.02153 0.00243 0.02393 0.10985 D38 -1.92658 0.00006 0.02000 0.00560 0.02548 -1.90111 D39 2.41187 0.00022 0.01120 0.01375 0.02484 2.43671 D40 -3.08510 0.00026 0.02127 -0.00569 0.01564 -3.06946 D41 1.18558 -0.00003 0.01975 -0.00252 0.01719 1.20277 D42 -0.75915 0.00012 0.01095 0.00563 0.01655 -0.74260 Item Value Threshold Converged? Maximum Force 0.005835 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.235956 0.001800 NO RMS Displacement 0.053770 0.001200 NO Predicted change in Energy=-2.811264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136753 -0.151159 0.017394 2 6 0 -0.130203 -0.096573 1.490958 3 7 0 0.983901 0.441551 2.250756 4 6 0 1.094697 0.600502 3.576980 5 6 0 2.343292 0.917590 4.134326 6 6 0 2.489816 0.988784 5.497618 7 6 0 1.414830 0.757053 6.410459 8 6 0 0.179443 0.519611 5.926203 9 6 0 -0.091746 0.494512 4.475909 10 35 0 -1.158356 2.176410 4.136855 11 1 0 -0.775095 -0.290728 4.161281 12 1 0 -0.673309 0.373230 6.576470 13 1 0 1.602639 0.794402 7.474731 14 1 0 3.470758 1.215039 5.900164 15 1 0 3.197177 1.069055 3.485456 16 1 0 1.826948 0.613731 1.713594 17 8 0 -1.116785 -0.479196 2.049920 18 1 0 1.012126 -0.770284 -0.197503 19 1 0 -0.732095 -0.573502 -0.479245 20 1 0 0.329476 0.852368 -0.371355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498544 0.000000 3 N 2.461071 1.451929 0.000000 4 C 3.762087 2.517495 1.340303 0.000000 5 C 4.791677 3.759534 2.371159 1.403627 0.000000 6 C 6.072004 4.908750 3.620685 2.405405 1.372991 7 C 6.582523 5.226596 4.193850 2.855801 2.463452 8 C 5.946914 4.488538 3.763265 2.522516 2.837508 9 C 4.510816 3.043156 2.472070 1.492299 2.495012 10 Br 4.905593 3.636526 3.340115 2.805921 3.721044 11 H 4.245320 2.753944 2.698222 2.152167 3.344412 12 H 6.629680 5.135963 4.632798 3.489189 3.919218 13 H 7.658641 6.293022 5.272311 3.935488 3.423747 14 H 6.898483 5.841947 4.483406 3.379424 2.116091 15 H 4.783573 4.050699 2.610907 2.156000 1.083094 16 H 2.513744 2.093929 1.014356 2.002142 2.493770 17 O 2.410420 1.196739 2.302388 2.896259 4.274096 18 H 1.093514 2.147021 2.731906 4.016539 4.835872 19 H 1.086242 2.114577 3.380515 4.600915 5.741638 20 H 1.093314 2.140094 2.733589 4.029683 4.935673 6 7 8 9 10 6 C 0.000000 7 C 1.429186 0.000000 8 C 2.396170 1.347985 0.000000 9 C 2.820045 2.466005 1.475644 0.000000 10 Br 4.070785 3.715526 2.781448 2.020246 0.000000 11 H 3.752678 3.309444 2.163965 1.087455 2.496849 12 H 3.398262 2.129602 1.082340 2.182952 3.072205 13 H 2.175739 1.081361 2.121070 3.457428 4.546917 14 H 1.084197 2.167255 3.364083 3.903729 5.046008 15 H 2.134385 3.439440 3.919930 3.482544 4.541059 16 H 3.859910 4.717089 4.524292 3.365411 4.150446 17 O 5.200881 5.191502 4.207541 2.807889 3.377761 18 H 6.141033 6.794122 6.313237 4.965785 5.672799 19 H 6.967378 7.338099 6.561675 5.109233 5.390000 20 H 6.255440 6.868776 6.308128 4.878674 4.928559 11 12 13 14 15 11 H 0.000000 12 H 2.506858 0.000000 13 H 4.220199 2.482781 0.000000 14 H 4.828904 4.282444 2.479126 0.000000 15 H 4.252609 5.001919 4.304915 2.434537 0.000000 16 H 3.685084 5.473271 5.768333 4.537737 2.285682 17 O 2.147119 4.627414 6.200476 6.224176 4.802927 18 H 4.735306 7.073543 7.852396 6.867891 4.660665 19 H 4.649333 7.119191 8.401660 7.846001 5.818594 20 H 4.803284 7.036151 7.948923 7.023613 4.810993 16 17 18 19 20 16 H 0.000000 17 O 3.158032 0.000000 18 H 2.496341 3.109324 0.000000 19 H 3.573061 2.559991 1.777754 0.000000 20 H 2.578057 3.118863 1.768964 1.780921 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.758189 0.730354 -0.198959 2 6 0 2.398207 0.373558 0.319482 3 7 0 1.329663 1.104193 -0.338151 4 6 0 0.011270 1.053660 -0.102148 5 6 0 -0.833347 2.012243 -0.683446 6 6 0 -2.170776 2.028879 -0.373431 7 6 0 -2.773611 1.098685 0.528735 8 6 0 -2.021389 0.113669 1.058801 9 6 0 -0.590114 -0.029682 0.729515 10 35 0 -0.505411 -1.685307 -0.425095 11 1 0 0.040038 -0.294290 1.575358 12 1 0 -2.439351 -0.635468 1.718771 13 1 0 -3.826739 1.185736 0.758267 14 1 0 -2.794939 2.793891 -0.821383 15 1 0 -0.418241 2.760162 -1.347825 16 1 0 1.635604 1.826525 -0.981233 17 8 0 2.153187 -0.390570 1.207320 18 1 0 3.958218 1.797254 -0.066724 19 1 0 4.501358 0.155677 0.346355 20 1 0 3.829750 0.503274 -1.266035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0497046 0.6901835 0.4812486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 881.6212254059 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.29D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.004898 0.001790 -0.007770 Ang= -1.07 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999931 0.001839 0.000546 -0.011552 Ang= 1.34 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) = -3014.25391758 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0015 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 -0.000679559 0.001017791 -0.000147459 2 6 0.003038312 -0.003022965 0.001022032 3 7 -0.000762118 -0.001276543 -0.001240728 4 6 -0.000449406 0.003031882 -0.000887372 5 6 0.000385191 -0.000734316 0.000313969 6 6 -0.000599429 -0.001146655 0.001350745 7 6 0.001191390 0.000586753 -0.000870802 8 6 -0.000126159 0.000389602 0.000189903 9 6 -0.001022419 0.000548428 -0.000246955 10 35 0.000137344 -0.000535462 0.000569137 11 1 -0.000090500 -0.000179743 0.000394660 12 1 0.000049456 -0.000425065 0.000249368 13 1 -0.000033719 -0.000034599 0.000134629 14 1 0.000045809 0.000206405 0.000052539 15 1 0.000236640 0.000232896 -0.000018919 16 1 -0.000083094 0.000193116 -0.000000607 17 8 -0.001108593 0.001034465 -0.000606196 18 1 0.000069863 -0.000070802 0.000305619 19 1 -0.000199591 0.000028247 -0.000211876 20 1 0.000000582 0.000156565 -0.000351688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038312 RMS 0.000890507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569314 RMS 0.000527013 Search for a local minimum. Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 9 10 12 11 13 DE= -9.34D-05 DEPred=-2.81D-04 R= 3.32D-01 Trust test= 3.32D-01 RLast= 1.82D-01 DXMaxT set to 2.65D-01 ITU= 0 -1 1 1 0 0 -1 -1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.00605 0.00802 0.01263 0.01443 Eigenvalues --- 0.01532 0.01624 0.01786 0.02179 0.02573 Eigenvalues --- 0.02690 0.02847 0.02997 0.04123 0.07264 Eigenvalues --- 0.07354 0.07430 0.11603 0.13985 0.15471 Eigenvalues --- 0.15724 0.15993 0.15996 0.16002 0.16015 Eigenvalues --- 0.16106 0.16181 0.16413 0.21121 0.21935 Eigenvalues --- 0.22073 0.23294 0.24643 0.25222 0.25818 Eigenvalues --- 0.28861 0.30516 0.31243 0.32028 0.32199 Eigenvalues --- 0.32234 0.32246 0.33213 0.33245 0.33282 Eigenvalues --- 0.33392 0.41904 0.44693 0.46993 0.52409 Eigenvalues --- 0.54440 0.56682 0.73348 1.01152 RFO step: Lambda=-1.27406827D-04 EMin= 5.87240636D-03 Quartic linear search produced a step of -0.39391. Iteration 1 RMS(Cart)= 0.01163043 RMS(Int)= 0.00014152 Iteration 2 RMS(Cart)= 0.00022030 RMS(Int)= 0.00005478 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83184 0.00021 0.00088 -0.00015 0.00073 2.83257 R2 2.06644 0.00004 0.00042 -0.00020 0.00022 2.06666 R3 2.05270 0.00024 0.00037 0.00023 0.00060 2.05330 R4 2.06606 0.00027 0.00036 0.00018 0.00054 2.06660 R5 2.74375 -0.00055 -0.00233 -0.00023 -0.00256 2.74119 R6 2.26151 0.00030 0.00033 0.00011 0.00044 2.26195 R7 2.53281 0.00143 0.00059 0.00274 0.00333 2.53613 R8 1.91685 -0.00004 0.00025 -0.00032 -0.00007 1.91678 R9 2.65247 0.00105 0.00137 0.00241 0.00380 2.65627 R10 2.82004 0.00153 0.00321 0.00014 0.00337 2.82341 R11 2.59458 0.00050 0.00021 0.00007 0.00029 2.59486 R12 2.04675 0.00023 0.00041 0.00011 0.00052 2.04727 R13 2.70077 -0.00143 -0.00174 -0.00097 -0.00272 2.69805 R14 2.04884 0.00010 0.00023 0.00012 0.00035 2.04919 R15 2.54732 0.00022 -0.00030 0.00048 0.00015 2.54748 R16 2.04348 0.00013 0.00032 0.00008 0.00040 2.04387 R17 2.78856 0.00063 0.00294 -0.00129 0.00164 2.79020 R18 2.04533 0.00017 0.00038 0.00005 0.00043 2.04576 R19 3.81771 -0.00061 -0.00738 0.00371 -0.00367 3.81404 R20 2.05499 0.00007 -0.00022 0.00064 0.00042 2.05541 A1 1.93529 -0.00056 -0.00107 -0.00069 -0.00176 1.93352 A2 1.89786 0.00016 -0.00027 0.00098 0.00071 1.89856 A3 1.92582 0.00045 0.00156 -0.00018 0.00139 1.92720 A4 1.90744 0.00015 -0.00004 0.00015 0.00011 1.90755 A5 1.88462 0.00005 0.00008 0.00025 0.00033 1.88495 A6 1.91273 -0.00024 -0.00027 -0.00052 -0.00079 1.91194 A7 1.97293 -0.00003 0.00052 0.00063 0.00096 1.97390 A8 2.20744 -0.00075 -0.00181 0.00027 -0.00173 2.20571 A9 2.10210 0.00082 0.00157 0.00009 0.00147 2.10357 A10 2.24617 0.00142 0.00503 -0.00298 0.00225 2.24842 A11 2.00813 -0.00070 -0.00182 0.00156 -0.00006 2.00807 A12 2.02101 -0.00070 -0.00109 -0.00048 -0.00138 2.01964 A13 2.08660 -0.00070 -0.00107 -0.00024 -0.00145 2.08515 A14 2.11988 0.00157 0.00184 0.00161 0.00331 2.12319 A15 2.07611 -0.00084 -0.00060 -0.00067 -0.00130 2.07482 A16 2.09545 0.00047 0.00004 0.00105 0.00118 2.09663 A17 2.08864 -0.00007 0.00079 -0.00114 -0.00037 2.08827 A18 2.09841 -0.00041 -0.00111 0.00021 -0.00092 2.09749 A19 2.14781 0.00011 0.00036 -0.00062 -0.00022 2.14759 A20 2.06694 -0.00003 -0.00103 0.00117 0.00012 2.06706 A21 2.06829 -0.00007 0.00069 -0.00056 0.00012 2.06841 A22 2.08110 0.00021 0.00039 0.00044 0.00083 2.08193 A23 2.08562 -0.00003 0.00050 -0.00023 0.00027 2.08589 A24 2.11627 -0.00017 -0.00084 -0.00021 -0.00104 2.11523 A25 2.12292 0.00033 0.00097 0.00053 0.00150 2.12442 A26 2.12946 -0.00034 -0.00052 -0.00084 -0.00136 2.12810 A27 2.03016 0.00002 -0.00035 0.00042 0.00006 2.03023 A28 2.03165 -0.00027 -0.00241 0.00095 -0.00140 2.03025 A29 1.83333 0.00082 0.00076 0.00318 0.00392 1.83725 A30 1.95692 0.00034 0.00098 -0.00110 -0.00009 1.95683 A31 1.82122 -0.00048 0.00272 -0.00310 -0.00039 1.82083 A32 1.99558 -0.00034 -0.00494 0.00216 -0.00279 1.99279 A33 1.79346 0.00002 0.00470 -0.00269 0.00201 1.79547 D1 1.03208 0.00060 0.01166 0.01153 0.02319 1.05527 D2 -2.06868 -0.00053 -0.00530 -0.01671 -0.02202 -2.09070 D3 3.12967 0.00053 0.01078 0.01192 0.02270 -3.13082 D4 0.02891 -0.00060 -0.00618 -0.01633 -0.02251 0.00640 D5 -1.05520 0.00061 0.01123 0.01179 0.02302 -1.03218 D6 2.12723 -0.00053 -0.00573 -0.01646 -0.02219 2.10504 D7 -3.11235 -0.00052 -0.02875 0.00613 -0.02262 -3.13497 D8 -0.11226 -0.00048 -0.00451 -0.01077 -0.01528 -0.12755 D9 -0.00884 0.00050 -0.01292 0.03248 0.01955 0.01071 D10 2.99125 0.00054 0.01131 0.01557 0.02689 3.01814 D11 2.94406 -0.00052 -0.00611 0.00200 -0.00413 2.93994 D12 -0.23500 0.00023 0.00100 0.02378 0.02477 -0.21023 D13 -0.05515 -0.00057 -0.03048 0.01887 -0.01160 -0.06674 D14 3.04898 0.00019 -0.02336 0.04065 0.01730 3.06628 D15 -3.06035 0.00069 0.02016 0.00756 0.02767 -3.03268 D16 0.04157 0.00062 0.01350 0.01093 0.02440 0.06597 D17 0.11776 -0.00009 0.01320 -0.01372 -0.00052 0.11724 D18 -3.06350 -0.00016 0.00653 -0.01035 -0.00379 -3.06729 D19 3.01203 -0.00061 -0.01607 -0.00836 -0.02444 2.98758 D20 -1.26700 -0.00079 -0.01347 -0.00955 -0.02303 -1.29003 D21 0.66787 -0.00017 -0.00711 -0.01147 -0.01861 0.64927 D22 -0.16681 0.00015 -0.00900 0.01330 0.00428 -0.16253 D23 1.83734 -0.00004 -0.00640 0.01210 0.00570 1.84304 D24 -2.51097 0.00058 -0.00004 0.01019 0.01012 -2.50085 D25 -0.00390 -0.00006 -0.01127 0.00752 -0.00375 -0.00765 D26 3.11924 0.00007 -0.00929 0.00729 -0.00199 3.11725 D27 -3.10559 0.00000 -0.00463 0.00416 -0.00048 -3.10607 D28 0.01754 0.00013 -0.00265 0.00394 0.00129 0.01882 D29 -0.05765 0.00016 0.00496 -0.00088 0.00410 -0.05355 D30 3.10468 -0.00005 0.00194 -0.00129 0.00066 3.10534 D31 3.10242 0.00003 0.00300 -0.00067 0.00234 3.10476 D32 -0.01844 -0.00017 -0.00002 -0.00109 -0.00111 -0.01954 D33 -0.00134 -0.00019 -0.00112 0.00093 -0.00019 -0.00153 D34 -3.10307 -0.00040 -0.00442 -0.00248 -0.00690 -3.10996 D35 3.11914 0.00002 0.00197 0.00135 0.00333 3.12247 D36 0.01742 -0.00019 -0.00133 -0.00205 -0.00338 0.01404 D37 0.10985 0.00009 0.00320 -0.00691 -0.00370 0.10615 D38 -1.90111 -0.00046 0.00170 -0.00923 -0.00754 -1.90865 D39 2.43671 -0.00005 -0.00321 -0.00519 -0.00844 2.42827 D40 -3.06946 0.00028 0.00632 -0.00371 0.00262 -3.06684 D41 1.20277 -0.00026 0.00481 -0.00604 -0.00122 1.20155 D42 -0.74260 0.00015 -0.00010 -0.00200 -0.00212 -0.74472 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.040745 0.001800 NO RMS Displacement 0.011601 0.001200 NO Predicted change in Energy=-1.373106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140317 -0.157253 0.014961 2 6 0 -0.124860 -0.107021 1.489394 3 7 0 0.985297 0.435802 2.249038 4 6 0 1.089562 0.615538 3.574919 5 6 0 2.340396 0.929756 4.133938 6 6 0 2.490247 0.990529 5.497527 7 6 0 1.417582 0.755316 6.409956 8 6 0 0.181002 0.520093 5.927439 9 6 0 -0.095754 0.500845 4.477226 10 35 0 -1.174859 2.175248 4.152481 11 1 0 -0.774226 -0.289329 4.163627 12 1 0 -0.668477 0.365084 6.580366 13 1 0 1.607326 0.784815 7.474343 14 1 0 3.472507 1.212728 5.899621 15 1 0 3.193939 1.084186 3.484856 16 1 0 1.831326 0.601354 1.714559 17 8 0 -1.126573 -0.457635 2.042910 18 1 0 1.005398 -0.790036 -0.202391 19 1 0 -0.735483 -0.562562 -0.484350 20 1 0 0.349600 0.844937 -0.369448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498931 0.000000 3 N 2.461058 1.450574 0.000000 4 C 3.764515 2.519192 1.342064 0.000000 5 C 4.794571 3.761118 2.373422 1.405639 0.000000 6 C 6.074381 4.910044 3.622882 2.408102 1.373143 7 C 6.584842 5.228258 4.195497 2.857370 2.462168 8 C 5.951289 4.492557 3.766248 2.523675 2.836803 9 C 4.516705 3.049178 2.477442 1.494083 2.497326 10 Br 4.928420 3.661050 3.363784 2.809604 3.729425 11 H 4.250325 2.757977 2.699516 2.153849 3.344834 12 H 6.635625 5.141634 4.636849 3.490865 3.918824 13 H 7.660417 6.294081 5.273760 3.937289 3.422967 14 H 6.899968 5.842336 4.485151 3.382203 2.116456 15 H 4.786016 4.051576 2.612613 2.157810 1.083371 16 H 2.514683 2.092644 1.014318 2.002837 2.494072 17 O 2.409941 1.196971 2.302328 2.900001 4.279851 18 H 1.093628 2.146189 2.740910 4.031228 4.852181 19 H 1.086560 2.115666 3.380714 4.603953 5.746010 20 H 1.093597 2.141641 2.725431 4.019726 4.924525 6 7 8 9 10 6 C 0.000000 7 C 1.427747 0.000000 8 C 2.395568 1.348066 0.000000 9 C 2.822801 2.467871 1.476510 0.000000 10 Br 4.079915 3.719295 2.779996 2.018305 0.000000 11 H 3.751547 3.307763 2.163020 1.087677 2.496952 12 H 3.397243 2.129076 1.082569 2.183951 3.070463 13 H 2.174781 1.081570 2.120705 3.458878 4.550673 14 H 1.084383 2.166191 3.363706 3.906721 5.057367 15 H 2.134197 3.437994 3.919464 3.485278 4.552201 16 H 3.859595 4.716104 4.525321 3.369876 4.178248 17 O 5.207009 5.197602 4.213700 2.811968 3.374122 18 H 6.153394 6.803024 6.322253 4.977723 5.701872 19 H 6.971390 7.341931 6.566820 5.114423 5.402672 20 H 6.246996 6.863594 6.307514 4.879240 4.953942 11 12 13 14 15 11 H 0.000000 12 H 2.506005 0.000000 13 H 4.217394 2.480857 0.000000 14 H 4.827482 4.281315 2.478257 0.000000 15 H 4.253658 5.001754 4.303832 2.434176 0.000000 16 H 3.685126 5.475483 5.767057 4.536738 2.285561 17 O 2.156367 4.634137 6.206316 6.230238 4.808663 18 H 4.741296 7.081098 7.859690 6.879843 4.679553 19 H 4.656163 7.125674 8.405057 7.849454 5.822949 20 H 4.806071 7.040358 7.944215 7.013490 4.796161 16 17 18 19 20 16 H 0.000000 17 O 3.158867 0.000000 18 H 2.508550 3.114028 0.000000 19 H 3.574691 2.559493 1.778177 0.000000 20 H 2.568644 3.113720 1.769496 1.780916 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.769148 0.720576 -0.194149 2 6 0 2.406956 0.373005 0.325869 3 7 0 1.342569 1.107543 -0.331169 4 6 0 0.019928 1.049284 -0.111250 5 6 0 -0.820045 2.018732 -0.686087 6 6 0 -2.155552 2.049375 -0.368274 7 6 0 -2.763240 1.122299 0.531562 8 6 0 -2.019065 0.128234 1.056273 9 6 0 -0.589228 -0.029740 0.723567 10 35 0 -0.523664 -1.689565 -0.422834 11 1 0 0.038619 -0.295591 1.571018 12 1 0 -2.442493 -0.614961 1.719843 13 1 0 -3.814264 1.219682 0.767488 14 1 0 -2.773771 2.823100 -0.809910 15 1 0 -0.400849 2.765628 -1.349497 16 1 0 1.651608 1.836273 -0.965431 17 8 0 2.156728 -0.420481 1.186396 18 1 0 3.983372 1.782166 -0.041972 19 1 0 4.508091 0.125662 0.335618 20 1 0 3.832718 0.513272 -1.266035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0445835 0.6893985 0.4787582 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.6154740983 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.28D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000512 -0.000435 0.003368 Ang= -0.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.25402742 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 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 0.000266575 -0.000784204 0.000005221 2 6 -0.000096407 0.002214307 0.000062314 3 7 -0.000297804 -0.000986634 0.000626279 4 6 0.000606437 0.000260139 -0.000482565 5 6 -0.000688429 -0.000226738 -0.000525139 6 6 -0.000245964 -0.000355345 0.000554748 7 6 0.000461643 0.000254934 -0.000153052 8 6 -0.000065438 -0.000010004 0.000101691 9 6 -0.000209318 0.000554126 -0.000531465 10 35 0.000186608 -0.000324540 0.000195230 11 1 -0.000043883 0.000006012 0.000151701 12 1 0.000025596 -0.000091647 0.000041324 13 1 -0.000054113 -0.000004371 0.000010132 14 1 -0.000002879 0.000027956 -0.000061697 15 1 0.000065044 0.000103317 0.000026226 16 1 0.000018166 0.000157124 0.000012353 17 8 0.000073534 -0.000817575 -0.000013683 18 1 0.000059256 -0.000001982 -0.000149190 19 1 -0.000013600 -0.000016051 0.000007069 20 1 -0.000045021 0.000041176 0.000122504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214307 RMS 0.000427233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635474 RMS 0.000196099 Search for a local minimum. Step number 14 out of a maximum of 105 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 6 5 9 10 12 11 13 14 DE= -1.10D-04 DEPred=-1.37D-04 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 4.4584D-01 2.9078D-01 Trust test= 8.00D-01 RLast= 9.69D-02 DXMaxT set to 2.91D-01 ITU= 1 0 -1 1 1 0 0 -1 -1 1 1 0 0 0 Eigenvalues --- 0.00577 0.00606 0.00941 0.01279 0.01493 Eigenvalues --- 0.01562 0.01701 0.02038 0.02420 0.02705 Eigenvalues --- 0.02839 0.02903 0.03519 0.04139 0.07264 Eigenvalues --- 0.07340 0.07453 0.11658 0.13950 0.15103 Eigenvalues --- 0.15694 0.15996 0.16000 0.16003 0.16015 Eigenvalues --- 0.16100 0.16286 0.16510 0.21212 0.21909 Eigenvalues --- 0.22060 0.23294 0.24621 0.25342 0.25784 Eigenvalues --- 0.28835 0.30587 0.31253 0.32029 0.32200 Eigenvalues --- 0.32227 0.32268 0.33218 0.33246 0.33282 Eigenvalues --- 0.33392 0.41801 0.44850 0.48807 0.52621 Eigenvalues --- 0.54631 0.56689 0.74717 1.01197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-4.28794197D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86473 0.13527 Iteration 1 RMS(Cart)= 0.00661059 RMS(Int)= 0.00002716 Iteration 2 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83257 0.00009 -0.00010 0.00067 0.00057 2.83314 R2 2.06666 0.00008 -0.00003 0.00027 0.00024 2.06690 R3 2.05330 0.00001 -0.00008 0.00031 0.00022 2.05352 R4 2.06660 -0.00001 -0.00007 0.00020 0.00013 2.06673 R5 2.74119 -0.00045 0.00035 -0.00215 -0.00180 2.73938 R6 2.26195 0.00017 -0.00006 0.00033 0.00027 2.26222 R7 2.53613 -0.00064 -0.00045 -0.00090 -0.00135 2.53478 R8 1.91678 0.00003 0.00001 0.00004 0.00005 1.91684 R9 2.65627 -0.00059 -0.00051 0.00041 -0.00011 2.65616 R10 2.82341 0.00007 -0.00046 0.00121 0.00075 2.82416 R11 2.59486 0.00027 -0.00004 0.00052 0.00048 2.59535 R12 2.04727 0.00005 -0.00007 0.00037 0.00030 2.04757 R13 2.69805 -0.00046 0.00037 -0.00193 -0.00156 2.69649 R14 2.04919 -0.00002 -0.00005 0.00011 0.00006 2.04925 R15 2.54748 0.00007 -0.00002 0.00021 0.00020 2.54767 R16 2.04387 0.00000 -0.00005 0.00014 0.00009 2.04396 R17 2.79020 0.00022 -0.00022 0.00161 0.00139 2.79159 R18 2.04576 0.00002 -0.00006 0.00024 0.00018 2.04594 R19 3.81404 -0.00040 0.00050 -0.00435 -0.00386 3.81019 R20 2.05541 -0.00002 -0.00006 0.00014 0.00009 2.05550 A1 1.93352 0.00026 0.00024 0.00024 0.00047 1.93400 A2 1.89856 -0.00002 -0.00010 0.00014 0.00004 1.89861 A3 1.92720 -0.00025 -0.00019 -0.00025 -0.00044 1.92676 A4 1.90755 -0.00005 -0.00002 0.00007 0.00005 1.90760 A5 1.88495 -0.00000 -0.00004 0.00016 0.00012 1.88506 A6 1.91194 0.00006 0.00011 -0.00036 -0.00025 1.91169 A7 1.97390 -0.00002 -0.00013 0.00068 0.00054 1.97444 A8 2.20571 -0.00021 0.00023 -0.00114 -0.00091 2.20480 A9 2.10357 0.00023 -0.00020 0.00050 0.00029 2.10386 A10 2.24842 0.00053 -0.00030 0.00197 0.00166 2.25008 A11 2.00807 -0.00021 0.00001 -0.00022 -0.00021 2.00786 A12 2.01964 -0.00032 0.00019 -0.00099 -0.00081 2.01883 A13 2.08515 -0.00024 0.00020 -0.00031 -0.00010 2.08506 A14 2.12319 0.00030 -0.00045 0.00087 0.00044 2.12363 A15 2.07482 -0.00006 0.00018 -0.00050 -0.00032 2.07450 A16 2.09663 0.00015 -0.00016 0.00102 0.00086 2.09749 A17 2.08827 0.00000 0.00005 0.00023 0.00029 2.08855 A18 2.09749 -0.00015 0.00012 -0.00130 -0.00117 2.09632 A19 2.14759 0.00005 0.00003 -0.00011 -0.00008 2.14751 A20 2.06706 -0.00009 -0.00002 -0.00024 -0.00025 2.06681 A21 2.06841 0.00003 -0.00002 0.00037 0.00036 2.06877 A22 2.08193 -0.00010 -0.00011 0.00002 -0.00009 2.08185 A23 2.08589 0.00011 -0.00004 0.00054 0.00050 2.08639 A24 2.11523 -0.00001 0.00014 -0.00052 -0.00038 2.11485 A25 2.12442 0.00002 -0.00020 0.00094 0.00074 2.12515 A26 2.12810 -0.00005 0.00018 -0.00077 -0.00059 2.12751 A27 2.03023 0.00003 -0.00001 -0.00006 -0.00007 2.03016 A28 2.03025 -0.00006 0.00019 -0.00099 -0.00080 2.02945 A29 1.83725 0.00020 -0.00053 0.00233 0.00181 1.83905 A30 1.95683 0.00013 0.00001 0.00063 0.00064 1.95747 A31 1.82083 -0.00014 0.00005 -0.00005 0.00000 1.82083 A32 1.99279 -0.00013 0.00038 -0.00255 -0.00217 1.99062 A33 1.79547 0.00001 -0.00027 0.00146 0.00118 1.79666 D1 1.05527 -0.00036 -0.00314 -0.00778 -0.01092 1.04435 D2 -2.09070 0.00027 0.00298 0.00521 0.00818 -2.08251 D3 -3.13082 -0.00028 -0.00307 -0.00747 -0.01053 -3.14135 D4 0.00640 0.00035 0.00304 0.00553 0.00856 0.01497 D5 -1.03218 -0.00037 -0.00311 -0.00798 -0.01109 -1.04327 D6 2.10504 0.00027 0.00300 0.00502 0.00801 2.11305 D7 -3.13497 0.00031 0.00306 0.00330 0.00637 -3.12860 D8 -0.12755 0.00031 0.00207 0.01040 0.01248 -0.11507 D9 0.01071 -0.00028 -0.00264 -0.00884 -0.01149 -0.00078 D10 3.01814 -0.00028 -0.00364 -0.00174 -0.00539 3.01275 D11 2.93994 -0.00015 0.00056 -0.00641 -0.00585 2.93409 D12 -0.21023 -0.00008 -0.00335 0.00303 -0.00032 -0.21054 D13 -0.06674 -0.00016 0.00157 -0.01360 -0.01203 -0.07877 D14 3.06628 -0.00009 -0.00234 -0.00416 -0.00650 3.05978 D15 -3.03268 0.00012 -0.00374 0.00927 0.00553 -3.02715 D16 0.06597 0.00010 -0.00330 0.00802 0.00473 0.07070 D17 0.11724 0.00005 0.00007 0.00009 0.00016 0.11740 D18 -3.06729 0.00003 0.00051 -0.00116 -0.00065 -3.06794 D19 2.98758 -0.00010 0.00331 -0.00670 -0.00339 2.98420 D20 -1.29003 -0.00017 0.00311 -0.00571 -0.00260 -1.29263 D21 0.64927 0.00001 0.00252 -0.00246 0.00006 0.64933 D22 -0.16253 -0.00003 -0.00058 0.00269 0.00211 -0.16042 D23 1.84304 -0.00010 -0.00077 0.00367 0.00290 1.84594 D24 -2.50085 0.00008 -0.00137 0.00693 0.00556 -2.49529 D25 -0.00765 -0.00006 0.00051 -0.00329 -0.00278 -0.01043 D26 3.11725 -0.00000 0.00027 -0.00133 -0.00106 3.11619 D27 -3.10607 -0.00004 0.00006 -0.00208 -0.00201 -3.10808 D28 0.01882 0.00001 -0.00017 -0.00011 -0.00028 0.01854 D29 -0.05355 0.00005 -0.00055 0.00366 0.00311 -0.05044 D30 3.10534 0.00001 -0.00009 0.00099 0.00090 3.10623 D31 3.10476 0.00000 -0.00032 0.00170 0.00139 3.10614 D32 -0.01954 -0.00004 0.00015 -0.00098 -0.00083 -0.02037 D33 -0.00153 -0.00005 0.00003 -0.00077 -0.00074 -0.00227 D34 -3.10996 -0.00007 0.00093 -0.00488 -0.00394 -3.11391 D35 3.12247 -0.00001 -0.00045 0.00197 0.00152 3.12399 D36 0.01404 -0.00003 0.00046 -0.00214 -0.00169 0.01235 D37 0.10615 0.00004 0.00050 -0.00222 -0.00172 0.10444 D38 -1.90865 -0.00008 0.00102 -0.00454 -0.00352 -1.91217 D39 2.42827 0.00004 0.00114 -0.00509 -0.00395 2.42433 D40 -3.06684 0.00006 -0.00035 0.00166 0.00131 -3.06553 D41 1.20155 -0.00006 0.00017 -0.00066 -0.00050 1.20105 D42 -0.74472 0.00006 0.00029 -0.00121 -0.00092 -0.74564 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.025142 0.001800 NO RMS Displacement 0.006611 0.001200 NO Predicted change in Energy=-2.146933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143175 -0.160268 0.014689 2 6 0 -0.126363 -0.102097 1.488344 3 7 0 0.981728 0.441231 2.248821 4 6 0 1.086336 0.621591 3.573867 5 6 0 2.338531 0.929997 4.132929 6 6 0 2.490984 0.985208 5.496724 7 6 0 1.419051 0.752998 6.409492 8 6 0 0.181058 0.522833 5.927871 9 6 0 -0.098542 0.506974 4.477413 10 35 0 -1.177309 2.180344 4.158956 11 1 0 -0.777396 -0.283552 4.165377 12 1 0 -0.667384 0.366661 6.582024 13 1 0 1.609934 0.778438 7.473829 14 1 0 3.474924 1.202106 5.897686 15 1 0 3.192378 1.083897 3.483858 16 1 0 1.826375 0.612748 1.713982 17 8 0 -1.124111 -0.464698 2.041609 18 1 0 1.014041 -0.787365 -0.196594 19 1 0 -0.728164 -0.575867 -0.484227 20 1 0 0.345020 0.841219 -0.375678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499232 0.000000 3 N 2.460959 1.449619 0.000000 4 C 3.764121 2.518684 1.341349 0.000000 5 C 4.792512 3.759621 2.372692 1.405581 0.000000 6 C 6.072646 4.909159 3.622518 2.408865 1.373400 7 C 6.584484 5.228498 4.195192 2.858101 2.461608 8 C 5.952629 4.493823 3.766051 2.524009 2.835894 9 C 4.518799 3.050618 2.477484 1.494479 2.497387 10 Br 4.939341 3.666905 3.366686 2.810006 3.731646 11 H 4.253335 2.761027 2.700558 2.154685 3.344063 12 H 6.638113 5.143735 4.637001 3.491352 3.918028 13 H 7.659721 6.294132 5.273429 3.938078 3.422782 14 H 6.896831 5.840592 4.484325 3.382675 2.116554 15 H 4.783379 4.050024 2.612529 2.158064 1.083528 16 H 2.513625 2.091674 1.014347 2.001726 2.492841 17 O 2.409792 1.197115 2.301783 2.900675 4.278865 18 H 1.093755 2.146889 2.736887 4.025762 4.842352 19 H 1.086679 2.116048 3.380498 4.603742 5.743724 20 H 1.093665 2.141641 2.730089 4.024511 4.930467 6 7 8 9 10 6 C 0.000000 7 C 1.426922 0.000000 8 C 2.394877 1.348170 0.000000 9 C 2.823711 2.469119 1.477247 0.000000 10 Br 4.083423 3.720661 2.778770 2.016264 0.000000 11 H 3.750273 3.306791 2.162239 1.087723 2.496148 12 H 3.396434 2.128905 1.082663 2.184641 3.069320 13 H 2.174384 1.081617 2.120615 3.459927 4.552191 14 H 1.084414 2.165700 3.363314 3.907691 5.061957 15 H 2.133852 3.437080 3.918679 3.485706 4.555450 16 H 3.858701 4.715231 4.524601 3.369428 4.178202 17 O 5.206627 5.198929 4.216837 2.815862 3.388545 18 H 6.143065 6.795376 6.318193 4.975891 5.707901 19 H 6.969336 7.341647 6.568777 5.117307 5.418264 20 H 6.253879 6.870216 6.313714 4.884768 4.967258 11 12 13 14 15 11 H 0.000000 12 H 2.505007 0.000000 13 H 4.215806 2.480132 0.000000 14 H 4.826003 4.280772 2.478287 0.000000 15 H 4.253645 5.001083 4.303174 2.433182 0.000000 16 H 3.686776 5.475146 5.766293 4.535244 2.284821 17 O 2.159494 4.638440 6.207206 6.228860 4.807318 18 H 4.742348 7.078745 7.851256 6.866891 4.668244 19 H 4.659044 7.129092 8.404255 7.845760 5.819893 20 H 4.811040 7.046970 7.951019 7.020088 4.802328 16 17 18 19 20 16 H 0.000000 17 O 3.158101 0.000000 18 H 2.504097 3.112132 0.000000 19 H 3.573597 2.559098 1.778409 0.000000 20 H 2.571631 3.115613 1.769730 1.780909 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.774266 0.712091 -0.194037 2 6 0 2.410380 0.362972 0.321352 3 7 0 1.347960 1.098479 -0.335679 4 6 0 0.025746 1.045478 -0.116226 5 6 0 -0.809568 2.020961 -0.687488 6 6 0 -2.144050 2.061611 -0.365411 7 6 0 -2.756128 1.137305 0.532991 8 6 0 -2.017400 0.137712 1.055156 9 6 0 -0.588410 -0.029942 0.720287 10 35 0 -0.535072 -1.691044 -0.421298 11 1 0 0.037389 -0.297327 1.568827 12 1 0 -2.444407 -0.601718 1.720789 13 1 0 -3.805797 1.241600 0.772184 14 1 0 -2.757371 2.840861 -0.804228 15 1 0 -0.387744 2.765965 -1.351617 16 1 0 1.658510 1.821532 -0.975719 17 8 0 2.160177 -0.419875 1.191774 18 1 0 3.984166 1.775605 -0.048508 19 1 0 4.512710 0.123449 0.343617 20 1 0 3.843907 0.497082 -1.264095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0423869 0.6886610 0.4780126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.2777663356 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000682 -0.000255 0.002119 Ang= 0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3014.25404568 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 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 -0.000009734 -0.000008601 -0.000020116 2 6 0.000283839 -0.000196591 0.000075726 3 7 -0.000176521 0.000129414 0.000000450 4 6 0.000555413 -0.000257888 0.000369746 5 6 -0.000463967 0.000005992 -0.000468606 6 6 -0.000053854 0.000025634 0.000095464 7 6 0.000047765 0.000022645 0.000097765 8 6 -0.000120656 -0.000185590 -0.000008680 9 6 0.000134201 0.000277029 -0.000061455 10 35 0.000027374 -0.000054543 0.000000269 11 1 0.000028198 0.000000697 -0.000015231 12 1 0.000019286 0.000032575 -0.000038684 13 1 -0.000050027 0.000016659 -0.000018424 14 1 -0.000006029 -0.000030529 -0.000074283 15 1 -0.000045483 0.000021498 0.000015566 16 1 0.000013328 0.000009604 -0.000031175 17 8 -0.000192472 0.000113060 0.000013131 18 1 -0.000021318 0.000050858 0.000018422 19 1 0.000035733 0.000039798 0.000068134 20 1 -0.000005078 -0.000011719 -0.000018019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555413 RMS 0.000151401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643748 RMS 0.000088408 Search for a local minimum. Step number 15 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 DE= -1.83D-05 DEPred=-2.15D-05 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 4.8902D-01 1.1136D-01 Trust test= 8.51D-01 RLast= 3.71D-02 DXMaxT set to 2.91D-01 ITU= 1 1 0 -1 1 1 0 0 -1 -1 1 1 0 0 0 Eigenvalues --- 0.00592 0.00625 0.00951 0.01273 0.01442 Eigenvalues --- 0.01557 0.01717 0.02046 0.02567 0.02690 Eigenvalues --- 0.02849 0.03070 0.03713 0.04104 0.07259 Eigenvalues --- 0.07319 0.07451 0.11563 0.13710 0.15121 Eigenvalues --- 0.15670 0.15989 0.16000 0.16003 0.16013 Eigenvalues --- 0.16095 0.16276 0.16529 0.21344 0.21905 Eigenvalues --- 0.22058 0.23284 0.24703 0.25230 0.25941 Eigenvalues --- 0.29590 0.30917 0.31240 0.31997 0.32203 Eigenvalues --- 0.32238 0.32355 0.33229 0.33256 0.33285 Eigenvalues --- 0.33425 0.41351 0.44810 0.48345 0.52669 Eigenvalues --- 0.54584 0.55859 0.77559 1.01085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-4.12507452D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82909 0.16617 0.00474 Iteration 1 RMS(Cart)= 0.00226250 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83314 -0.00005 -0.00010 -0.00001 -0.00011 2.83302 R2 2.06690 -0.00005 -0.00004 -0.00004 -0.00008 2.06682 R3 2.05352 -0.00008 -0.00004 -0.00012 -0.00016 2.05337 R4 2.06673 -0.00000 -0.00002 0.00005 0.00002 2.06675 R5 2.73938 -0.00014 0.00032 -0.00039 -0.00007 2.73931 R6 2.26222 0.00013 -0.00005 0.00011 0.00006 2.26228 R7 2.53478 -0.00012 0.00022 0.00006 0.00028 2.53506 R8 1.91684 0.00003 -0.00001 0.00009 0.00008 1.91692 R9 2.65616 -0.00064 0.00000 -0.00173 -0.00173 2.65444 R10 2.82416 -0.00017 -0.00014 -0.00028 -0.00042 2.82373 R11 2.59535 0.00012 -0.00008 0.00022 0.00013 2.59548 R12 2.04757 -0.00004 -0.00005 -0.00001 -0.00006 2.04751 R13 2.69649 0.00008 0.00028 -0.00011 0.00017 2.69666 R14 2.04925 -0.00004 -0.00001 -0.00007 -0.00008 2.04916 R15 2.54767 0.00001 -0.00003 0.00006 0.00003 2.54770 R16 2.04396 -0.00003 -0.00002 -0.00002 -0.00003 2.04393 R17 2.79159 -0.00009 -0.00025 -0.00004 -0.00029 2.79130 R18 2.04594 -0.00004 -0.00003 -0.00004 -0.00007 2.04586 R19 3.81019 -0.00006 0.00068 -0.00073 -0.00005 3.81014 R20 2.05550 -0.00001 -0.00002 0.00004 0.00002 2.05552 A1 1.93400 -0.00000 -0.00007 0.00028 0.00020 1.93420 A2 1.89861 -0.00006 -0.00001 -0.00032 -0.00033 1.89828 A3 1.92676 0.00004 0.00007 -0.00007 -0.00000 1.92676 A4 1.90760 0.00004 -0.00001 0.00025 0.00024 1.90784 A5 1.88506 -0.00001 -0.00002 -0.00004 -0.00007 1.88500 A6 1.91169 0.00000 0.00005 -0.00009 -0.00004 1.91164 A7 1.97444 -0.00005 -0.00010 -0.00015 -0.00024 1.97420 A8 2.20480 -0.00002 0.00016 -0.00019 -0.00002 2.20478 A9 2.10386 0.00006 -0.00006 0.00033 0.00028 2.10414 A10 2.25008 -0.00006 -0.00029 0.00038 0.00008 2.25017 A11 2.00786 0.00002 0.00004 -0.00036 -0.00032 2.00754 A12 2.01883 0.00004 0.00015 -0.00004 0.00011 2.01893 A13 2.08506 0.00005 0.00002 0.00012 0.00015 2.08520 A14 2.12363 -0.00017 -0.00009 -0.00020 -0.00029 2.12333 A15 2.07450 0.00012 0.00006 0.00007 0.00013 2.07463 A16 2.09749 -0.00006 -0.00015 -0.00016 -0.00032 2.09717 A17 2.08855 0.00002 -0.00005 0.00022 0.00017 2.08873 A18 2.09632 0.00004 0.00020 -0.00004 0.00017 2.09649 A19 2.14751 0.00005 0.00002 0.00025 0.00026 2.14777 A20 2.06681 -0.00009 0.00004 -0.00055 -0.00051 2.06630 A21 2.06877 0.00004 -0.00006 0.00031 0.00025 2.06902 A22 2.08185 -0.00010 0.00001 -0.00031 -0.00030 2.08155 A23 2.08639 0.00009 -0.00009 0.00044 0.00035 2.08675 A24 2.11485 0.00001 0.00007 -0.00014 -0.00007 2.11478 A25 2.12515 -0.00011 -0.00013 -0.00037 -0.00051 2.12465 A26 2.12751 0.00007 0.00011 0.00019 0.00030 2.12781 A27 2.03016 0.00004 0.00001 0.00014 0.00015 2.03031 A28 2.02945 0.00009 0.00014 0.00007 0.00021 2.02966 A29 1.83905 -0.00001 -0.00033 0.00067 0.00034 1.83940 A30 1.95747 -0.00007 -0.00011 -0.00018 -0.00029 1.95719 A31 1.82083 0.00001 0.00000 0.00011 0.00011 1.82094 A32 1.99062 -0.00003 0.00038 -0.00054 -0.00016 1.99046 A33 1.79666 0.00001 -0.00021 0.00004 -0.00017 1.79649 D1 1.04435 0.00004 0.00176 -0.00189 -0.00014 1.04422 D2 -2.08251 -0.00005 -0.00129 -0.00110 -0.00239 -2.08491 D3 -3.14135 0.00005 0.00169 -0.00162 0.00007 -3.14128 D4 0.01497 -0.00004 -0.00136 -0.00082 -0.00218 0.01279 D5 -1.04327 0.00003 0.00179 -0.00197 -0.00019 -1.04345 D6 2.11305 -0.00006 -0.00126 -0.00118 -0.00244 2.11061 D7 -3.12860 0.00001 -0.00098 0.00287 0.00189 -3.12671 D8 -0.11507 0.00001 -0.00206 0.00262 0.00056 -0.11451 D9 -0.00078 0.00009 0.00187 0.00212 0.00399 0.00321 D10 3.01275 0.00009 0.00079 0.00187 0.00267 3.01542 D11 2.93409 0.00007 0.00102 0.00150 0.00252 2.93661 D12 -0.21054 0.00000 -0.00006 0.00023 0.00016 -0.21038 D13 -0.07877 0.00008 0.00211 0.00177 0.00388 -0.07489 D14 3.05978 0.00001 0.00103 0.00049 0.00152 3.06130 D15 -3.02715 -0.00003 -0.00108 0.00141 0.00033 -3.02682 D16 0.07070 -0.00002 -0.00092 0.00195 0.00103 0.07173 D17 0.11740 0.00004 -0.00002 0.00265 0.00262 0.12002 D18 -3.06794 0.00005 0.00013 0.00319 0.00332 -3.06462 D19 2.98420 -0.00001 0.00069 -0.00242 -0.00173 2.98247 D20 -1.29263 0.00005 0.00055 -0.00180 -0.00125 -1.29388 D21 0.64933 0.00002 0.00008 -0.00147 -0.00140 0.64793 D22 -0.16042 -0.00008 -0.00038 -0.00369 -0.00407 -0.16449 D23 1.84594 -0.00002 -0.00052 -0.00307 -0.00360 1.84235 D24 -2.49529 -0.00005 -0.00100 -0.00274 -0.00374 -2.49903 D25 -0.01043 -0.00000 0.00049 -0.00064 -0.00015 -0.01058 D26 3.11619 -0.00001 0.00019 -0.00027 -0.00008 3.11611 D27 -3.10808 -0.00001 0.00035 -0.00119 -0.00085 -3.10893 D28 0.01854 -0.00002 0.00004 -0.00083 -0.00078 0.01776 D29 -0.05044 -0.00000 -0.00055 -0.00026 -0.00081 -0.05125 D30 3.10623 0.00001 -0.00016 0.00023 0.00008 3.10631 D31 3.10614 0.00001 -0.00025 -0.00062 -0.00087 3.10527 D32 -0.02037 0.00002 0.00015 -0.00013 0.00002 -0.02035 D33 -0.00227 -0.00002 0.00013 -0.00096 -0.00084 -0.00311 D34 -3.11391 0.00001 0.00071 0.00080 0.00151 -3.11240 D35 3.12399 -0.00003 -0.00028 -0.00146 -0.00173 3.12225 D36 0.01235 0.00000 0.00030 0.00031 0.00061 0.01296 D37 0.10444 0.00005 0.00031 0.00285 0.00316 0.10760 D38 -1.91217 0.00001 0.00064 0.00192 0.00256 -1.90961 D39 2.42433 0.00001 0.00071 0.00206 0.00277 2.42710 D40 -3.06553 0.00001 -0.00024 0.00118 0.00094 -3.06459 D41 1.20105 -0.00002 0.00009 0.00025 0.00034 1.20139 D42 -0.74564 -0.00002 0.00017 0.00039 0.00055 -0.74509 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.009938 0.001800 NO RMS Displacement 0.002263 0.001200 NO Predicted change in Energy=-2.062517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143779 -0.161600 0.015169 2 6 0 -0.126836 -0.101201 1.488476 3 7 0 0.981730 0.441144 2.248890 4 6 0 1.086742 0.621278 3.574084 5 6 0 2.337801 0.931458 4.132412 6 6 0 2.490363 0.985976 5.496293 7 6 0 1.419131 0.751318 6.409395 8 6 0 0.181287 0.520303 5.927761 9 6 0 -0.098090 0.507190 4.477388 10 35 0 -1.175082 2.182140 4.161405 11 1 0 -0.777898 -0.282041 4.164106 12 1 0 -0.667228 0.363590 6.581625 13 1 0 1.610010 0.776393 7.473723 14 1 0 3.474134 1.204375 5.896737 15 1 0 3.191001 1.088040 3.483185 16 1 0 1.826716 0.610867 1.713933 17 8 0 -1.126536 -0.459439 2.041126 18 1 0 1.013754 -0.790279 -0.194859 19 1 0 -0.728002 -0.576219 -0.483607 20 1 0 0.347488 0.839103 -0.376269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499171 0.000000 3 N 2.460686 1.449582 0.000000 4 C 3.764035 2.518831 1.341497 0.000000 5 C 4.791681 3.759151 2.372128 1.404668 0.000000 6 C 6.071747 4.908593 3.621939 2.407913 1.373470 7 C 6.583774 5.228025 4.194917 2.857688 2.461922 8 C 5.951903 4.493157 3.765776 2.523854 2.835998 9 C 4.518538 3.050338 2.477212 1.494256 2.496513 10 Br 4.942042 3.668380 3.367583 2.810174 3.728993 11 H 4.251784 2.759634 2.699507 2.154296 3.343825 12 H 6.637161 5.142784 4.636558 3.491148 3.918076 13 H 7.658961 6.293646 5.273140 3.937645 3.423169 14 H 6.895651 5.839888 4.483457 3.381473 2.116266 15 H 4.782708 4.049839 2.612055 2.157322 1.083496 16 H 2.512923 2.091468 1.014390 2.001958 2.492595 17 O 2.409753 1.197145 2.301956 2.901122 4.278984 18 H 1.093712 2.146949 2.736665 4.025264 4.841772 19 H 1.086595 2.115692 3.380053 4.603494 5.742811 20 H 1.093676 2.141595 2.729853 4.024828 4.929309 6 7 8 9 10 6 C 0.000000 7 C 1.427010 0.000000 8 C 2.394754 1.348183 0.000000 9 C 2.822675 2.468645 1.477093 0.000000 10 Br 4.080223 3.718959 2.778750 2.016238 0.000000 11 H 3.750216 3.306976 2.162006 1.087736 2.495986 12 H 3.396423 2.129059 1.082624 2.184571 3.069610 13 H 2.174666 1.081599 2.120573 3.459493 4.550199 14 H 1.084371 2.165899 3.363296 3.906585 5.057926 15 H 2.133991 3.437384 3.918757 3.484817 4.551891 16 H 3.858417 4.715212 4.524598 3.369320 4.179690 17 O 5.206665 5.198858 4.216186 2.815572 3.387607 18 H 6.142041 6.793896 6.316415 4.974888 5.709930 19 H 6.968324 7.340710 6.567710 5.116839 5.420753 20 H 6.253037 6.870325 6.314274 4.885356 4.971162 11 12 13 14 15 11 H 0.000000 12 H 2.504693 0.000000 13 H 4.216153 2.480334 0.000000 14 H 4.826098 4.280990 2.478913 0.000000 15 H 4.253579 5.001109 4.303609 2.432886 0.000000 16 H 3.685736 5.474974 5.766241 4.534544 2.284561 17 O 2.158717 4.637291 6.207178 6.228979 4.807842 18 H 4.740136 7.076570 7.849657 6.865833 4.668671 19 H 4.657281 7.127724 8.403271 7.844569 5.819260 20 H 4.810246 7.047557 7.951117 7.018544 4.800304 16 17 18 19 20 16 H 0.000000 17 O 3.158213 0.000000 18 H 2.503518 3.112864 0.000000 19 H 3.572806 2.558661 1.778458 0.000000 20 H 2.570827 3.114926 1.769663 1.780825 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.775571 0.710209 -0.192698 2 6 0 2.411382 0.360395 0.321239 3 7 0 1.349711 1.097273 -0.335384 4 6 0 0.027314 1.045776 -0.115776 5 6 0 -0.806876 2.019918 -0.688721 6 6 0 -2.141234 2.062053 -0.366025 7 6 0 -2.753752 1.140184 0.534717 8 6 0 -2.015527 0.140742 1.057917 9 6 0 -0.587518 -0.029039 0.720618 10 35 0 -0.538514 -1.689802 -0.421607 11 1 0 0.039125 -0.297897 1.568087 12 1 0 -2.442623 -0.597944 1.724255 13 1 0 -3.803230 1.245488 0.774222 14 1 0 -2.753876 2.840830 -0.806521 15 1 0 -0.384976 2.762657 -1.355281 16 1 0 1.661293 1.820919 -0.974320 17 8 0 2.160414 -0.425497 1.188734 18 1 0 3.985641 1.773412 -0.045474 19 1 0 4.513291 0.120414 0.344518 20 1 0 3.845907 0.496814 -1.263045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0429580 0.6885454 0.4781116 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.3479354013 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000122 0.000610 Ang= -0.07 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) = -3014.25404789 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0015 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 0.000007642 -0.000057448 -0.000022016 2 6 0.000222366 0.000050020 0.000092926 3 7 -0.000151618 -0.000028447 0.000031585 4 6 0.000018047 -0.000077325 -0.000078752 5 6 0.000005939 0.000057289 -0.000169681 6 6 -0.000005846 0.000025491 0.000158949 7 6 0.000097302 0.000006257 0.000047260 8 6 -0.000070002 0.000025194 -0.000006995 9 6 -0.000048585 -0.000001047 -0.000080090 10 35 0.000039708 -0.000064598 -0.000003668 11 1 0.000014050 0.000020589 -0.000003707 12 1 0.000013211 -0.000000960 -0.000013940 13 1 -0.000003176 -0.000010529 -0.000016703 14 1 0.000001313 -0.000011282 -0.000010680 15 1 0.000005829 -0.000026783 0.000034085 16 1 -0.000014475 0.000040405 0.000013137 17 8 -0.000113374 0.000018894 0.000015201 18 1 -0.000012650 0.000029295 0.000004083 19 1 0.000008765 0.000013815 0.000010180 20 1 -0.000014447 -0.000008828 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222366 RMS 0.000059492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147289 RMS 0.000036511 Search for a local minimum. Step number 16 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 16 DE= -2.20D-06 DEPred=-2.06D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 4.8902D-01 3.9843D-02 Trust test= 1.07D+00 RLast= 1.33D-02 DXMaxT set to 2.91D-01 ITU= 1 1 1 0 -1 1 1 0 0 -1 -1 1 1 0 0 0 Eigenvalues --- 0.00557 0.00709 0.00931 0.01271 0.01311 Eigenvalues --- 0.01560 0.01752 0.02067 0.02526 0.02652 Eigenvalues --- 0.02863 0.02951 0.03673 0.04108 0.07234 Eigenvalues --- 0.07290 0.07464 0.11468 0.13322 0.15036 Eigenvalues --- 0.15564 0.15963 0.15999 0.16002 0.16013 Eigenvalues --- 0.16217 0.16322 0.16551 0.21119 0.21928 Eigenvalues --- 0.22062 0.23317 0.24503 0.24726 0.25815 Eigenvalues --- 0.30273 0.31240 0.31892 0.32164 0.32201 Eigenvalues --- 0.32275 0.33182 0.33225 0.33250 0.33393 Eigenvalues --- 0.33536 0.40536 0.44916 0.49441 0.52888 Eigenvalues --- 0.54698 0.55833 0.75278 1.00537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-9.04281699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09197 -0.09705 -0.00123 0.00631 Iteration 1 RMS(Cart)= 0.00114100 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83302 0.00001 -0.00002 0.00005 0.00003 2.83306 R2 2.06682 -0.00003 -0.00001 -0.00009 -0.00010 2.06672 R3 2.05337 -0.00002 -0.00002 -0.00005 -0.00007 2.05330 R4 2.06675 -0.00001 -0.00000 -0.00000 -0.00000 2.06674 R5 2.73931 -0.00015 0.00002 -0.00058 -0.00056 2.73875 R6 2.26228 0.00010 0.00000 0.00017 0.00017 2.26244 R7 2.53506 -0.00014 0.00001 -0.00018 -0.00017 2.53489 R8 1.91692 -0.00001 0.00001 -0.00002 -0.00001 1.91691 R9 2.65444 0.00003 -0.00018 -0.00004 -0.00022 2.65422 R10 2.82373 -0.00006 -0.00006 -0.00012 -0.00019 2.82355 R11 2.59548 0.00014 0.00001 0.00036 0.00037 2.59585 R12 2.04751 -0.00002 -0.00001 -0.00004 -0.00005 2.04746 R13 2.69666 -0.00002 0.00004 -0.00025 -0.00021 2.69644 R14 2.04916 -0.00001 -0.00001 -0.00001 -0.00002 2.04914 R15 2.54770 0.00008 0.00000 0.00021 0.00021 2.54790 R16 2.04393 -0.00002 -0.00001 -0.00004 -0.00005 2.04388 R17 2.79130 0.00002 -0.00004 0.00011 0.00007 2.79137 R18 2.04586 -0.00002 -0.00001 -0.00005 -0.00006 2.04581 R19 3.81014 -0.00007 0.00004 -0.00080 -0.00076 3.80938 R20 2.05552 -0.00002 -0.00000 -0.00003 -0.00003 2.05549 A1 1.93420 0.00001 0.00003 0.00014 0.00016 1.93437 A2 1.89828 -0.00001 -0.00004 -0.00004 -0.00007 1.89820 A3 1.92676 -0.00000 -0.00001 -0.00010 -0.00011 1.92666 A4 1.90784 0.00001 0.00002 0.00019 0.00021 1.90805 A5 1.88500 -0.00000 -0.00001 -0.00002 -0.00003 1.88497 A6 1.91164 -0.00001 0.00000 -0.00017 -0.00017 1.91147 A7 1.97420 0.00002 -0.00003 0.00011 0.00008 1.97428 A8 2.20478 -0.00004 0.00001 -0.00033 -0.00031 2.20446 A9 2.10414 0.00002 0.00001 0.00023 0.00024 2.10438 A10 2.25017 -0.00003 -0.00002 0.00001 -0.00001 2.25016 A11 2.00754 0.00003 -0.00003 0.00013 0.00010 2.00764 A12 2.01893 -0.00000 0.00002 -0.00013 -0.00011 2.01882 A13 2.08520 0.00008 0.00002 0.00028 0.00030 2.08551 A14 2.12333 -0.00011 -0.00005 -0.00032 -0.00037 2.12296 A15 2.07463 0.00003 0.00002 0.00004 0.00007 2.07470 A16 2.09717 -0.00002 -0.00004 0.00002 -0.00002 2.09715 A17 2.08873 0.00004 0.00002 0.00021 0.00023 2.08895 A18 2.09649 -0.00002 0.00003 -0.00027 -0.00024 2.09625 A19 2.14777 -0.00001 0.00003 0.00002 0.00004 2.14781 A20 2.06630 -0.00000 -0.00005 -0.00013 -0.00018 2.06612 A21 2.06902 0.00001 0.00002 0.00011 0.00013 2.06915 A22 2.08155 -0.00001 -0.00003 -0.00008 -0.00012 2.08143 A23 2.08675 0.00001 0.00003 0.00015 0.00018 2.08693 A24 2.11478 0.00000 0.00000 -0.00007 -0.00006 2.11472 A25 2.12465 0.00001 -0.00006 0.00010 0.00004 2.12469 A26 2.12781 -0.00000 0.00004 -0.00006 -0.00002 2.12779 A27 2.03031 -0.00001 0.00001 -0.00002 -0.00001 2.03030 A28 2.02966 0.00000 0.00003 -0.00000 0.00003 2.02969 A29 1.83940 -0.00002 -0.00000 0.00036 0.00036 1.83975 A30 1.95719 -0.00000 -0.00003 -0.00006 -0.00009 1.95710 A31 1.82094 0.00002 0.00001 -0.00008 -0.00006 1.82087 A32 1.99046 0.00001 0.00001 -0.00011 -0.00010 1.99036 A33 1.79649 -0.00001 -0.00003 -0.00006 -0.00010 1.79639 D1 1.04422 -0.00000 -0.00010 -0.00147 -0.00158 1.04264 D2 -2.08491 -0.00002 -0.00012 -0.00199 -0.00211 -2.08702 D3 -3.14128 0.00001 -0.00008 -0.00118 -0.00126 3.14064 D4 0.01279 -0.00000 -0.00010 -0.00170 -0.00180 0.01099 D5 -1.04345 -0.00000 -0.00011 -0.00148 -0.00158 -1.04504 D6 2.11061 -0.00002 -0.00013 -0.00199 -0.00212 2.10849 D7 -3.12671 0.00002 0.00028 0.00228 0.00256 -3.12415 D8 -0.11451 0.00003 0.00008 0.00228 0.00237 -0.11214 D9 0.00321 0.00003 0.00030 0.00276 0.00306 0.00627 D10 3.01542 0.00004 0.00010 0.00276 0.00286 3.01828 D11 2.93661 0.00001 0.00029 -0.00074 -0.00045 2.93616 D12 -0.21038 0.00001 -0.00014 -0.00077 -0.00091 -0.21129 D13 -0.07489 0.00001 0.00049 -0.00076 -0.00027 -0.07516 D14 3.06130 -0.00000 0.00006 -0.00079 -0.00073 3.06058 D15 -3.02682 -0.00000 -0.00017 -0.00026 -0.00043 -3.02725 D16 0.07173 -0.00002 -0.00008 -0.00130 -0.00138 0.07035 D17 0.12002 0.00000 0.00024 -0.00023 0.00001 0.12003 D18 -3.06462 -0.00001 0.00033 -0.00127 -0.00094 -3.06555 D19 2.98247 0.00001 0.00001 0.00075 0.00077 2.98324 D20 -1.29388 0.00002 0.00004 0.00090 0.00094 -1.29294 D21 0.64793 0.00000 -0.00001 0.00099 0.00098 0.64891 D22 -0.16449 0.00000 -0.00041 0.00073 0.00031 -0.16417 D23 1.84235 0.00001 -0.00038 0.00087 0.00049 1.84284 D24 -2.49903 -0.00001 -0.00044 0.00097 0.00053 -2.49850 D25 -0.01058 -0.00000 0.00002 -0.00025 -0.00023 -0.01080 D26 3.11611 -0.00001 0.00001 -0.00046 -0.00045 3.11566 D27 -3.10893 0.00001 -0.00006 0.00078 0.00071 -3.10822 D28 0.01776 0.00000 -0.00008 0.00057 0.00049 0.01825 D29 -0.05125 -0.00000 -0.00012 0.00021 0.00010 -0.05115 D30 3.10631 -0.00000 -0.00000 -0.00009 -0.00009 3.10622 D31 3.10527 0.00001 -0.00010 0.00042 0.00032 3.10559 D32 -0.02035 0.00001 0.00001 0.00012 0.00014 -0.02022 D33 -0.00311 0.00001 -0.00007 0.00034 0.00027 -0.00284 D34 -3.11240 0.00000 0.00020 -0.00052 -0.00031 -3.11272 D35 3.12225 0.00002 -0.00019 0.00064 0.00045 3.12271 D36 0.01296 0.00000 0.00009 -0.00021 -0.00012 0.01284 D37 0.10760 -0.00001 0.00032 -0.00078 -0.00046 0.10713 D38 -1.90961 0.00000 0.00030 -0.00117 -0.00087 -1.91048 D39 2.42710 -0.00001 0.00033 -0.00100 -0.00068 2.42642 D40 -3.06459 -0.00000 0.00006 0.00002 0.00009 -3.06450 D41 1.20139 0.00001 0.00004 -0.00037 -0.00032 1.20107 D42 -0.74509 0.00000 0.00007 -0.00020 -0.00013 -0.74522 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005788 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-4.521441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144076 -0.162433 0.015528 2 6 0 -0.127072 -0.099939 1.488668 3 7 0 0.981316 0.442433 2.248756 4 6 0 1.086858 0.621682 3.573935 5 6 0 2.337828 0.931675 4.132279 6 6 0 2.490429 0.985731 5.496370 7 6 0 1.419276 0.751023 6.409375 8 6 0 0.181339 0.520293 5.927536 9 6 0 -0.097921 0.507260 4.477102 10 35 0 -1.175702 2.181293 4.161511 11 1 0 -0.777364 -0.282239 4.163758 12 1 0 -0.667163 0.363254 6.581289 13 1 0 1.610029 0.775607 7.473710 14 1 0 3.474348 1.203608 5.896699 15 1 0 3.191317 1.087668 3.483332 16 1 0 1.826029 0.612910 1.713620 17 8 0 -1.127675 -0.456377 2.041039 18 1 0 1.014565 -0.790680 -0.193396 19 1 0 -0.727337 -0.578232 -0.482830 20 1 0 0.347088 0.837861 -0.377309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499188 0.000000 3 N 2.460516 1.449284 0.000000 4 C 3.763766 2.518473 1.341406 0.000000 5 C 4.791373 3.758808 2.372159 1.404552 0.000000 6 C 6.071513 4.908326 3.622097 2.407965 1.373664 7 C 6.583450 5.227685 4.194972 2.857788 2.462020 8 C 5.951415 4.492589 3.765560 2.523823 2.835953 9 C 4.518040 3.049636 2.476788 1.494157 2.496379 10 Br 4.942068 3.667115 3.366748 2.810126 3.729248 11 H 4.251025 2.759025 2.699136 2.154133 3.343501 12 H 6.636541 5.142085 4.636226 3.491068 3.918000 13 H 7.658552 6.293238 5.273181 3.937721 3.423334 14 H 6.895285 5.839538 4.483535 3.381417 2.116319 15 H 4.782687 4.049791 2.612396 2.157336 1.083471 16 H 2.512696 2.091258 1.014383 2.001804 2.492680 17 O 2.409657 1.197234 2.301922 2.901058 4.278981 18 H 1.093661 2.147043 2.736015 4.024025 4.840350 19 H 1.086558 2.115629 3.379765 4.603090 5.742323 20 H 1.093674 2.141533 2.730353 4.025708 4.930337 6 7 8 9 10 6 C 0.000000 7 C 1.426897 0.000000 8 C 2.394668 1.348293 0.000000 9 C 2.822658 2.468803 1.477130 0.000000 10 Br 4.080653 3.719203 2.778367 2.015836 0.000000 11 H 3.749942 3.306910 2.161962 1.087720 2.495530 12 H 3.396309 2.129119 1.082594 2.184577 3.069072 13 H 2.174657 1.081573 2.120613 3.459591 4.550485 14 H 1.084358 2.165870 3.363299 3.906567 5.058627 15 H 2.134000 3.437323 3.918676 3.484759 4.552670 16 H 3.858706 4.715361 4.524452 3.368913 4.178801 17 O 5.206693 5.198762 4.215715 2.814851 3.384673 18 H 6.140622 6.792438 6.314960 4.973512 5.709212 19 H 6.967842 7.340119 6.566981 5.116188 5.420877 20 H 6.254269 6.871405 6.315013 4.885963 4.972383 11 12 13 14 15 11 H 0.000000 12 H 2.504648 0.000000 13 H 4.215978 2.480334 0.000000 14 H 4.825752 4.281001 2.479079 0.000000 15 H 4.253240 5.000998 4.303600 2.432671 0.000000 16 H 3.685392 5.474718 5.766434 4.534758 2.285014 17 O 2.158466 4.636565 6.206990 6.228987 4.808116 18 H 4.738598 7.075036 7.848079 6.864181 4.667416 19 H 4.656274 7.126836 8.402541 7.843947 5.819065 20 H 4.810437 7.048124 7.952195 7.019737 4.801728 16 17 18 19 20 16 H 0.000000 17 O 3.158313 0.000000 18 H 2.503048 3.113463 0.000000 19 H 3.572518 2.558327 1.778518 0.000000 20 H 2.570964 3.114223 1.769603 1.780686 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.775150 0.712535 -0.190911 2 6 0 2.410679 0.360630 0.320900 3 7 0 1.349214 1.097270 -0.335663 4 6 0 0.026941 1.046038 -0.115803 5 6 0 -0.807433 2.020139 -0.688268 6 6 0 -2.141959 2.061851 -0.365386 7 6 0 -2.754242 1.139433 0.534775 8 6 0 -2.015626 0.139826 1.057390 9 6 0 -0.587467 -0.029199 0.720184 10 35 0 -0.537599 -1.689762 -0.421586 11 1 0 0.039156 -0.297776 1.567736 12 1 0 -2.442406 -0.599175 1.723534 13 1 0 -3.803665 1.244333 0.774582 14 1 0 -2.754572 2.840968 -0.805289 15 1 0 -0.385825 2.763838 -1.353901 16 1 0 1.660686 1.820776 -0.974801 17 8 0 2.159765 -0.427317 1.186665 18 1 0 3.983546 1.775972 -0.043371 19 1 0 4.512819 0.123564 0.347202 20 1 0 3.847352 0.499282 -1.261160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431163 0.6888026 0.4781507 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.4341209280 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000146 0.000041 -0.000158 Ang= -0.03 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) = -3014.25404837 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0015 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 0.000012701 -0.000037361 -0.000009377 2 6 0.000062997 0.000042590 0.000029134 3 7 -0.000040664 -0.000036293 -0.000047186 4 6 -0.000041386 0.000007832 0.000009109 5 6 0.000058723 0.000003830 -0.000023668 6 6 0.000006179 0.000012024 0.000015816 7 6 -0.000013774 -0.000003257 0.000006846 8 6 0.000013723 -0.000013776 -0.000005748 9 6 -0.000028878 -0.000019649 0.000029311 10 35 0.000000676 0.000022239 -0.000003484 11 1 -0.000002223 -0.000007511 -0.000004846 12 1 -0.000003579 0.000004064 -0.000000747 13 1 0.000006528 0.000003061 -0.000002264 14 1 0.000004142 -0.000001669 0.000002178 15 1 0.000000173 0.000004185 0.000008185 16 1 -0.000010306 0.000005230 -0.000002288 17 8 -0.000012162 0.000000265 0.000009002 18 1 0.000000373 0.000010923 -0.000005140 19 1 -0.000004029 -0.000000246 -0.000003513 20 1 -0.000009213 0.000003518 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062997 RMS 0.000019981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058861 RMS 0.000011924 Search for a local minimum. Step number 17 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 16 17 DE= -4.78D-07 DEPred=-4.52D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.84D-03 DXMaxT set to 2.91D-01 ITU= 0 1 1 1 0 -1 1 1 0 0 -1 -1 1 1 0 0 0 Eigenvalues --- 0.00448 0.00723 0.00897 0.01216 0.01297 Eigenvalues --- 0.01558 0.01763 0.02089 0.02587 0.02691 Eigenvalues --- 0.02861 0.02992 0.03737 0.04113 0.07262 Eigenvalues --- 0.07325 0.07494 0.11588 0.13682 0.15022 Eigenvalues --- 0.15524 0.15956 0.15999 0.16002 0.16020 Eigenvalues --- 0.16226 0.16346 0.16526 0.21337 0.21938 Eigenvalues --- 0.22064 0.23194 0.24565 0.25254 0.26082 Eigenvalues --- 0.30378 0.31294 0.31955 0.32177 0.32193 Eigenvalues --- 0.32288 0.33218 0.33245 0.33259 0.33389 Eigenvalues --- 0.34140 0.39410 0.44945 0.49265 0.52772 Eigenvalues --- 0.54919 0.55801 0.77011 1.00406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-1.41850665D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27901 -0.07539 -0.16417 -0.03557 -0.00388 Iteration 1 RMS(Cart)= 0.00084188 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83306 0.00002 0.00001 0.00006 0.00007 2.83312 R2 2.06672 -0.00000 -0.00003 -0.00000 -0.00003 2.06669 R3 2.05330 0.00000 -0.00004 0.00004 -0.00000 2.05329 R4 2.06674 0.00000 0.00001 0.00000 0.00001 2.06676 R5 2.73875 -0.00006 -0.00025 0.00004 -0.00022 2.73853 R6 2.26244 0.00001 0.00007 -0.00003 0.00004 2.26249 R7 2.53489 0.00003 -0.00003 0.00007 0.00004 2.53493 R8 1.91691 -0.00001 0.00002 -0.00003 -0.00001 1.91689 R9 2.65422 0.00005 -0.00040 0.00045 0.00004 2.65426 R10 2.82355 0.00003 -0.00010 0.00011 0.00002 2.82357 R11 2.59585 0.00002 0.00015 -0.00006 0.00009 2.59594 R12 2.04746 -0.00000 -0.00001 -0.00001 -0.00002 2.04744 R13 2.69644 0.00001 -0.00010 0.00007 -0.00003 2.69642 R14 2.04914 0.00000 -0.00002 0.00002 0.00000 2.04914 R15 2.54790 0.00001 0.00007 -0.00003 0.00004 2.54795 R16 2.04388 -0.00000 -0.00002 0.00001 -0.00001 2.04387 R17 2.79137 -0.00000 0.00002 -0.00004 -0.00002 2.79136 R18 2.04581 0.00000 -0.00002 0.00002 -0.00000 2.04580 R19 3.80938 0.00002 -0.00039 0.00038 -0.00001 3.80937 R20 2.05549 0.00001 0.00000 0.00002 0.00002 2.05552 A1 1.93437 0.00001 0.00010 0.00003 0.00013 1.93450 A2 1.89820 0.00000 -0.00008 0.00007 -0.00001 1.89819 A3 1.92666 -0.00001 -0.00004 -0.00004 -0.00008 1.92658 A4 1.90805 -0.00000 0.00011 -0.00003 0.00008 1.90813 A5 1.88497 -0.00000 -0.00001 -0.00001 -0.00002 1.88495 A6 1.91147 -0.00000 -0.00007 -0.00003 -0.00010 1.91137 A7 1.97428 0.00002 -0.00000 0.00007 0.00007 1.97435 A8 2.20446 -0.00001 -0.00013 0.00005 -0.00008 2.20438 A9 2.10438 -0.00001 0.00014 -0.00012 0.00002 2.10439 A10 2.25016 0.00000 0.00009 -0.00010 -0.00001 2.25015 A11 2.00764 -0.00001 -0.00005 0.00003 -0.00002 2.00762 A12 2.01882 0.00000 -0.00005 0.00002 -0.00002 2.01880 A13 2.08551 -0.00001 0.00011 -0.00013 -0.00002 2.08549 A14 2.12296 0.00001 -0.00013 0.00012 -0.00002 2.12294 A15 2.07470 0.00000 0.00003 0.00001 0.00004 2.07474 A16 2.09715 -0.00001 -0.00003 -0.00005 -0.00008 2.09707 A17 2.08895 0.00002 0.00011 0.00000 0.00011 2.08906 A18 2.09625 -0.00000 -0.00008 0.00005 -0.00003 2.09621 A19 2.14781 -0.00000 0.00006 -0.00004 0.00002 2.14783 A20 2.06612 0.00000 -0.00016 0.00012 -0.00004 2.06608 A21 2.06915 -0.00000 0.00010 -0.00008 0.00002 2.06917 A22 2.08143 0.00001 -0.00009 0.00010 0.00000 2.08143 A23 2.08693 -0.00001 0.00014 -0.00015 -0.00001 2.08692 A24 2.11472 0.00000 -0.00005 0.00005 0.00000 2.11472 A25 2.12469 0.00001 -0.00006 0.00006 0.00000 2.12469 A26 2.12779 -0.00000 0.00003 -0.00002 0.00001 2.12779 A27 2.03030 -0.00001 0.00003 -0.00005 -0.00002 2.03029 A28 2.02969 -0.00001 0.00001 -0.00005 -0.00004 2.02965 A29 1.83975 -0.00001 0.00026 -0.00031 -0.00005 1.83970 A30 1.95710 0.00000 -0.00006 0.00005 -0.00001 1.95708 A31 1.82087 0.00000 0.00000 -0.00001 -0.00000 1.82087 A32 1.99036 0.00000 -0.00016 0.00023 0.00007 1.99044 A33 1.79639 0.00001 -0.00001 0.00004 0.00003 1.79642 D1 1.04264 -0.00001 -0.00081 -0.00040 -0.00121 1.04143 D2 -2.08702 -0.00000 -0.00084 -0.00035 -0.00119 -2.08821 D3 3.14064 -0.00000 -0.00067 -0.00037 -0.00104 3.13961 D4 0.01099 0.00000 -0.00070 -0.00032 -0.00102 0.00997 D5 -1.04504 -0.00001 -0.00083 -0.00039 -0.00121 -1.04625 D6 2.10849 -0.00000 -0.00086 -0.00034 -0.00120 2.10730 D7 -3.12415 0.00001 0.00126 0.00002 0.00128 -3.12287 D8 -0.11214 0.00001 0.00121 -0.00041 0.00079 -0.11135 D9 0.00627 0.00000 0.00129 -0.00002 0.00127 0.00753 D10 3.01828 -0.00000 0.00123 -0.00046 0.00078 3.01906 D11 2.93616 -0.00001 0.00014 -0.00066 -0.00052 2.93563 D12 -0.21129 -0.00001 -0.00014 -0.00033 -0.00047 -0.21176 D13 -0.07516 -0.00001 0.00019 -0.00023 -0.00003 -0.07519 D14 3.06058 -0.00000 -0.00008 0.00010 0.00002 3.06060 D15 -3.02725 0.00000 0.00027 0.00002 0.00029 -3.02696 D16 0.07035 0.00000 0.00011 0.00012 0.00022 0.07057 D17 0.12003 0.00000 0.00054 -0.00031 0.00024 0.12027 D18 -3.06555 -0.00000 0.00038 -0.00020 0.00017 -3.06538 D19 2.98324 -0.00001 -0.00037 -0.00009 -0.00046 2.98278 D20 -1.29294 -0.00001 -0.00018 -0.00034 -0.00052 -1.29346 D21 0.64891 -0.00001 -0.00008 -0.00044 -0.00052 0.64839 D22 -0.16417 -0.00000 -0.00064 0.00023 -0.00041 -0.16458 D23 1.84284 -0.00001 -0.00046 -0.00001 -0.00047 1.84237 D24 -2.49850 -0.00000 -0.00036 -0.00011 -0.00047 -2.49897 D25 -0.01080 0.00000 -0.00022 0.00027 0.00005 -0.01075 D26 3.11566 -0.00000 -0.00019 0.00009 -0.00010 3.11556 D27 -3.10822 0.00000 -0.00006 0.00017 0.00011 -3.10810 D28 0.01825 -0.00000 -0.00003 -0.00001 -0.00004 0.01821 D29 -0.05115 -0.00000 0.00000 -0.00015 -0.00015 -0.05130 D30 3.10622 0.00000 0.00003 -0.00009 -0.00007 3.10616 D31 3.10559 0.00000 -0.00002 0.00003 0.00000 3.10559 D32 -0.02022 0.00000 0.00000 0.00008 0.00009 -0.02013 D33 -0.00284 0.00000 -0.00013 0.00008 -0.00005 -0.00289 D34 -3.11272 0.00001 0.00004 0.00019 0.00023 -3.11249 D35 3.12271 -0.00000 -0.00015 0.00002 -0.00014 3.12257 D36 0.01284 0.00000 0.00001 0.00014 0.00015 0.01298 D37 0.10713 -0.00000 0.00043 -0.00012 0.00032 0.10745 D38 -1.91048 0.00001 0.00011 0.00029 0.00040 -1.91008 D39 2.42642 -0.00000 0.00019 0.00015 0.00034 2.42675 D40 -3.06450 -0.00000 0.00028 -0.00023 0.00005 -3.06445 D41 1.20107 0.00001 -0.00004 0.00018 0.00014 1.20121 D42 -0.74522 -0.00000 0.00003 0.00004 0.00007 -0.74515 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003643 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-6.981913D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144374 -0.163185 0.015618 2 6 0 -0.127170 -0.099439 1.488667 3 7 0 0.980999 0.443226 2.248645 4 6 0 1.086647 0.622253 3.573867 5 6 0 2.337711 0.932066 4.132159 6 6 0 2.490416 0.985537 5.496310 7 6 0 1.419382 0.750337 6.409305 8 6 0 0.181363 0.519873 5.927484 9 6 0 -0.098090 0.507697 4.477088 10 35 0 -1.175265 2.182304 4.162514 11 1 0 -0.777825 -0.281404 4.163336 12 1 0 -0.667101 0.362689 6.581246 13 1 0 1.610252 0.774416 7.473627 14 1 0 3.474396 1.203191 5.896621 15 1 0 3.191168 1.088322 3.483252 16 1 0 1.825686 0.613760 1.713500 17 8 0 -1.128060 -0.455245 2.040976 18 1 0 1.015477 -0.790783 -0.192602 19 1 0 -0.726603 -0.580160 -0.482516 20 1 0 0.346509 0.836938 -0.378124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499224 0.000000 3 N 2.460505 1.449169 0.000000 4 C 3.763766 2.518383 1.341427 0.000000 5 C 4.791264 3.758682 2.372184 1.404576 0.000000 6 C 6.071364 4.908170 3.622122 2.407972 1.373713 7 C 6.583267 5.227488 4.194948 2.857766 2.462062 8 C 5.951310 4.492420 3.765521 2.523793 2.836006 9 C 4.518140 3.049610 2.476802 1.494166 2.496436 10 Br 4.943633 3.668013 3.367011 2.810073 3.728943 11 H 4.250646 2.758681 2.698999 2.154142 3.343658 12 H 6.636453 5.141931 4.636179 3.491036 3.918050 13 H 7.658315 6.293012 5.273147 3.937694 3.423370 14 H 6.895087 5.839365 4.483559 3.381422 2.116338 15 H 4.782647 4.049755 2.612518 2.157415 1.083460 16 H 2.512620 2.091136 1.014376 2.001804 2.492669 17 O 2.409660 1.197257 2.301849 2.900980 4.278930 18 H 1.093644 2.147153 2.735627 4.023435 4.839429 19 H 1.086557 2.115650 3.379713 4.603034 5.742131 20 H 1.093681 2.141514 2.730843 4.026429 4.931185 6 7 8 9 10 6 C 0.000000 7 C 1.426882 0.000000 8 C 2.394677 1.348316 0.000000 9 C 2.822677 2.468817 1.477122 0.000000 10 Br 4.080256 3.718978 2.778351 2.015831 0.000000 11 H 3.750115 3.307051 2.162014 1.087732 2.495560 12 H 3.396313 2.129142 1.082592 2.184555 3.069120 13 H 2.174636 1.081569 2.120630 3.459597 4.550244 14 H 1.084361 2.165872 3.363323 3.906589 5.058176 15 H 2.134016 3.437332 3.918715 3.484832 4.552355 16 H 3.858722 4.715329 4.524408 3.368914 4.178960 17 O 5.206588 5.198576 4.215493 2.814736 3.385235 18 H 6.139584 6.791419 6.314192 4.973137 5.710135 19 H 6.967566 7.339801 6.566777 5.116262 5.422989 20 H 6.255189 6.872245 6.315733 4.886630 4.974254 11 12 13 14 15 11 H 0.000000 12 H 2.504677 0.000000 13 H 4.216123 2.480362 0.000000 14 H 4.825938 4.281022 2.479078 0.000000 15 H 4.253419 5.001036 4.303595 2.432645 0.000000 16 H 3.685280 5.474667 5.766392 4.534774 2.285120 17 O 2.158077 4.636330 6.206779 6.228885 4.808169 18 H 4.738101 7.074362 7.846953 6.863006 4.666537 19 H 4.655729 7.126657 8.402141 7.843603 5.818941 20 H 4.810372 7.048770 7.953046 7.020700 4.802655 16 17 18 19 20 16 H 0.000000 17 O 3.158264 0.000000 18 H 2.502480 3.113874 0.000000 19 H 3.572409 2.558277 1.778554 0.000000 20 H 2.571510 3.113862 1.769580 1.780627 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.775905 0.711636 -0.190317 2 6 0 2.411132 0.359542 0.320658 3 7 0 1.350015 1.096138 -0.336265 4 6 0 0.027726 1.045689 -0.116186 5 6 0 -0.806185 2.020151 -0.688768 6 6 0 -2.140606 2.062828 -0.365370 7 6 0 -2.753121 1.141202 0.535420 8 6 0 -2.014972 0.141237 1.058070 9 6 0 -0.587121 -0.028994 0.720206 10 35 0 -0.539190 -1.689611 -0.421558 11 1 0 0.039751 -0.298026 1.567445 12 1 0 -2.442012 -0.597327 1.724527 13 1 0 -3.802368 1.246909 0.775622 14 1 0 -2.752846 2.842235 -0.805285 15 1 0 -0.384392 2.763368 -1.354805 16 1 0 1.661763 1.819308 -0.975637 17 8 0 2.159863 -0.428606 1.186170 18 1 0 3.983795 1.775272 -0.043629 19 1 0 4.513370 0.123374 0.348848 20 1 0 3.849047 0.497410 -1.260315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0430496 0.6887200 0.4781179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.4168832425 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000047 0.000286 Ang= 0.03 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) = -3014.25404847 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0015 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 0.000005109 -0.000019910 -0.000000082 2 6 0.000022664 0.000020142 0.000009078 3 7 -0.000012056 -0.000023947 -0.000030928 4 6 -0.000022762 0.000019276 0.000007913 5 6 0.000024529 0.000002250 0.000023329 6 6 0.000014753 0.000000222 -0.000023934 7 6 -0.000031734 -0.000004791 -0.000001595 8 6 0.000021897 0.000009549 0.000001498 9 6 -0.000010084 -0.000037225 0.000024664 10 35 -0.000001218 0.000017410 -0.000009336 11 1 0.000001404 0.000000004 0.000000278 12 1 -0.000002352 -0.000001777 0.000003011 13 1 0.000006310 0.000001449 0.000001110 14 1 0.000000623 0.000001843 0.000004332 15 1 0.000000179 0.000002660 -0.000001384 16 1 -0.000002672 0.000002615 -0.000003550 17 8 -0.000006240 0.000001935 0.000000709 18 1 0.000003177 0.000004923 -0.000003298 19 1 -0.000004276 -0.000002287 -0.000002291 20 1 -0.000007250 0.000005658 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037225 RMS 0.000013172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031705 RMS 0.000007149 Search for a local minimum. Step number 18 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 16 17 18 DE= -9.92D-08 DEPred=-6.98D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.90D-03 DXMaxT set to 2.91D-01 ITU= 0 0 1 1 1 0 -1 1 1 0 0 -1 -1 1 1 0 0 0 Eigenvalues --- 0.00293 0.00737 0.01020 0.01259 0.01301 Eigenvalues --- 0.01587 0.01778 0.02104 0.02578 0.02657 Eigenvalues --- 0.02868 0.03014 0.03747 0.04275 0.07222 Eigenvalues --- 0.07261 0.07343 0.11596 0.13982 0.14958 Eigenvalues --- 0.15702 0.15956 0.16002 0.16005 0.16039 Eigenvalues --- 0.16227 0.16339 0.16453 0.21298 0.21931 Eigenvalues --- 0.22149 0.23177 0.24423 0.25109 0.25968 Eigenvalues --- 0.30366 0.31229 0.31975 0.32177 0.32187 Eigenvalues --- 0.32307 0.33219 0.33249 0.33258 0.33412 Eigenvalues --- 0.33858 0.38970 0.44938 0.49005 0.52113 Eigenvalues --- 0.54782 0.57425 0.76834 1.00360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-6.01199033D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53990 -0.41100 -0.10762 -0.00625 -0.01215 RFO-DIIS coefs: -0.00288 Iteration 1 RMS(Cart)= 0.00049799 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83312 0.00001 0.00005 -0.00001 0.00004 2.83316 R2 2.06669 0.00000 -0.00003 0.00001 -0.00002 2.06667 R3 2.05329 0.00000 -0.00001 0.00001 0.00001 2.05330 R4 2.06676 0.00000 0.00001 0.00001 0.00002 2.06678 R5 2.73853 -0.00002 -0.00023 0.00009 -0.00014 2.73840 R6 2.26249 0.00000 0.00005 -0.00002 0.00003 2.26252 R7 2.53493 0.00003 -0.00001 0.00007 0.00007 2.53500 R8 1.91689 0.00000 -0.00001 0.00000 -0.00000 1.91689 R9 2.65426 0.00003 -0.00003 0.00007 0.00004 2.65430 R10 2.82357 0.00001 -0.00000 0.00003 0.00003 2.82359 R11 2.59594 -0.00001 0.00011 -0.00009 0.00002 2.59596 R12 2.04744 0.00000 -0.00001 0.00000 -0.00001 2.04743 R13 2.69642 0.00001 -0.00007 0.00009 0.00002 2.69643 R14 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04915 R15 2.54795 -0.00001 0.00005 -0.00006 -0.00001 2.54794 R16 2.04387 0.00000 -0.00001 0.00001 0.00000 2.04387 R17 2.79136 -0.00000 0.00002 -0.00003 -0.00001 2.79134 R18 2.04580 0.00000 -0.00001 0.00001 0.00001 2.04581 R19 3.80937 0.00002 -0.00017 0.00025 0.00008 3.80945 R20 2.05552 -0.00000 0.00001 -0.00001 -0.00000 2.05551 A1 1.93450 0.00001 0.00010 0.00003 0.00012 1.93462 A2 1.89819 0.00000 -0.00002 0.00001 -0.00001 1.89818 A3 1.92658 -0.00001 -0.00006 -0.00004 -0.00010 1.92648 A4 1.90813 0.00000 0.00008 -0.00000 0.00007 1.90820 A5 1.88495 0.00000 -0.00001 0.00001 -0.00001 1.88494 A6 1.91137 -0.00000 -0.00008 0.00000 -0.00008 1.91130 A7 1.97435 0.00001 0.00005 -0.00000 0.00005 1.97439 A8 2.20438 -0.00001 -0.00010 0.00004 -0.00006 2.20432 A9 2.10439 -0.00000 0.00005 -0.00004 0.00002 2.10441 A10 2.25015 0.00001 0.00003 -0.00002 0.00001 2.25016 A11 2.00762 -0.00001 -0.00001 -0.00000 -0.00001 2.00761 A12 2.01880 0.00000 -0.00004 0.00005 0.00001 2.01881 A13 2.08549 -0.00001 0.00003 -0.00005 -0.00003 2.08546 A14 2.12294 0.00001 -0.00005 0.00005 -0.00000 2.12294 A15 2.07474 -0.00000 0.00002 0.00000 0.00003 2.07477 A16 2.09707 -0.00000 -0.00004 -0.00001 -0.00005 2.09702 A17 2.08906 0.00000 0.00010 -0.00005 0.00005 2.08911 A18 2.09621 0.00000 -0.00006 0.00006 0.00000 2.09621 A19 2.14783 -0.00000 0.00002 -0.00001 0.00001 2.14784 A20 2.06608 0.00001 -0.00006 0.00006 0.00000 2.06608 A21 2.06917 -0.00000 0.00004 -0.00005 -0.00001 2.06916 A22 2.08143 0.00001 -0.00002 0.00004 0.00002 2.08145 A23 2.08692 -0.00001 0.00004 -0.00007 -0.00003 2.08689 A24 2.11472 0.00000 -0.00002 0.00003 0.00002 2.11473 A25 2.12469 0.00000 0.00001 -0.00001 -0.00000 2.12469 A26 2.12779 -0.00000 -0.00000 0.00001 0.00000 2.12780 A27 2.03029 -0.00000 -0.00001 0.00001 -0.00000 2.03028 A28 2.02965 -0.00000 -0.00003 0.00002 -0.00001 2.02964 A29 1.83970 -0.00002 0.00006 -0.00024 -0.00018 1.83952 A30 1.95708 0.00000 -0.00001 0.00004 0.00003 1.95711 A31 1.82087 0.00001 -0.00001 0.00004 0.00003 1.82090 A32 1.99044 0.00000 -0.00002 0.00011 0.00009 1.99053 A33 1.79642 0.00000 0.00002 0.00000 0.00003 1.79645 D1 1.04143 -0.00001 -0.00096 -0.00028 -0.00124 1.04019 D2 -2.08821 -0.00001 -0.00091 -0.00035 -0.00126 -2.08947 D3 3.13961 -0.00000 -0.00081 -0.00027 -0.00108 3.13853 D4 0.00997 0.00000 -0.00076 -0.00034 -0.00110 0.00887 D5 -1.04625 -0.00001 -0.00096 -0.00028 -0.00124 -1.04749 D6 2.10730 -0.00001 -0.00091 -0.00035 -0.00126 2.10603 D7 -3.12287 0.00000 0.00109 -0.00054 0.00056 -3.12231 D8 -0.11135 0.00000 0.00089 -0.00030 0.00059 -0.11075 D9 0.00753 -0.00000 0.00105 -0.00047 0.00058 0.00811 D10 3.01906 0.00000 0.00084 -0.00023 0.00061 3.01967 D11 2.93563 -0.00000 -0.00039 0.00020 -0.00018 2.93545 D12 -0.21176 0.00000 -0.00030 0.00021 -0.00009 -0.21185 D13 -0.07519 -0.00000 -0.00018 -0.00003 -0.00022 -0.07541 D14 3.06060 -0.00000 -0.00010 -0.00003 -0.00012 3.06048 D15 -3.02696 0.00000 0.00027 -0.00011 0.00016 -3.02680 D16 0.07057 0.00000 0.00011 0.00005 0.00015 0.07073 D17 0.12027 -0.00000 0.00019 -0.00011 0.00007 0.12034 D18 -3.06538 -0.00000 0.00002 0.00004 0.00007 -3.06532 D19 2.98278 0.00000 -0.00031 0.00017 -0.00014 2.98264 D20 -1.29346 0.00000 -0.00029 0.00006 -0.00023 -1.29369 D21 0.64839 -0.00000 -0.00024 -0.00005 -0.00029 0.64810 D22 -0.16458 0.00000 -0.00022 0.00018 -0.00004 -0.16463 D23 1.84237 0.00000 -0.00021 0.00007 -0.00014 1.84223 D24 -2.49897 -0.00000 -0.00015 -0.00004 -0.00020 -2.49916 D25 -0.01075 -0.00000 -0.00006 0.00002 -0.00004 -0.01079 D26 3.11556 -0.00000 -0.00013 0.00010 -0.00004 3.11553 D27 -3.10810 -0.00000 0.00010 -0.00014 -0.00003 -3.10814 D28 0.01821 -0.00000 0.00003 -0.00006 -0.00003 0.01818 D29 -0.05130 0.00000 -0.00003 0.00000 -0.00003 -0.05133 D30 3.10616 0.00000 -0.00003 0.00003 0.00000 3.10616 D31 3.10559 -0.00000 0.00005 -0.00008 -0.00002 3.10557 D32 -0.02013 -0.00000 0.00005 -0.00005 0.00000 -0.02013 D33 -0.00289 0.00000 -0.00002 0.00007 0.00005 -0.00284 D34 -3.11249 0.00000 0.00004 0.00002 0.00005 -3.11243 D35 3.12257 0.00000 -0.00002 0.00004 0.00002 3.12260 D36 0.01298 0.00000 0.00004 -0.00002 0.00002 0.01300 D37 0.10745 -0.00001 0.00014 -0.00016 -0.00002 0.10743 D38 -1.91008 0.00001 0.00009 0.00011 0.00019 -1.90989 D39 2.42675 -0.00000 0.00007 0.00003 0.00010 2.42686 D40 -3.06445 -0.00000 0.00009 -0.00011 -0.00002 -3.06447 D41 1.20121 0.00001 0.00003 0.00016 0.00019 1.20140 D42 -0.74515 -0.00000 0.00001 0.00009 0.00010 -0.74504 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002615 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-2.928443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144509 -0.163529 0.015650 2 6 0 -0.127220 -0.099179 1.488659 3 7 0 0.980864 0.443518 2.248600 4 6 0 1.086552 0.622472 3.573866 5 6 0 2.337682 0.932159 4.132128 6 6 0 2.490433 0.985353 5.496296 7 6 0 1.419415 0.750033 6.409293 8 6 0 0.181354 0.519760 5.927497 9 6 0 -0.098171 0.507846 4.477121 10 35 0 -1.174921 2.182816 4.162752 11 1 0 -0.778066 -0.281049 4.163197 12 1 0 -0.667097 0.362544 6.581276 13 1 0 1.610362 0.773903 7.473605 14 1 0 3.474440 1.202872 5.896621 15 1 0 3.191117 1.088525 3.483228 16 1 0 1.825500 0.614202 1.713424 17 8 0 -1.128303 -0.454590 2.040906 18 1 0 1.016248 -0.790333 -0.192255 19 1 0 -0.726071 -0.581544 -0.482312 20 1 0 0.345638 0.836615 -0.378580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499244 0.000000 3 N 2.460500 1.449097 0.000000 4 C 3.763794 2.518356 1.341464 0.000000 5 C 4.791234 3.758634 2.372215 1.404595 0.000000 6 C 6.071307 4.908104 3.622143 2.407967 1.373724 7 C 6.583209 5.227416 4.194954 2.857746 2.462085 8 C 5.951317 4.492392 3.765543 2.523789 2.836049 9 C 4.518225 3.049628 2.476846 1.494181 2.496486 10 Br 4.944157 3.668236 3.366979 2.809932 3.728734 11 H 4.250541 2.758592 2.698984 2.154172 3.343758 12 H 6.636482 5.141926 4.636207 3.491039 3.918096 13 H 7.658237 6.292936 5.273149 3.937673 3.423377 14 H 6.895020 5.839300 4.483592 3.381429 2.116351 15 H 4.782631 4.049730 2.612577 2.157456 1.083455 16 H 2.512574 2.091064 1.014374 2.001838 2.492700 17 O 2.409653 1.197272 2.301809 2.900967 4.278941 18 H 1.093634 2.147250 2.735217 4.023012 4.838745 19 H 1.086560 2.115661 3.379683 4.603025 5.742032 20 H 1.093691 2.141468 2.731320 4.026989 4.931922 6 7 8 9 10 6 C 0.000000 7 C 1.426891 0.000000 8 C 2.394694 1.348313 0.000000 9 C 2.822694 2.468807 1.477114 0.000000 10 Br 4.080083 3.718923 2.778410 2.015873 0.000000 11 H 3.750202 3.307113 2.162067 1.087731 2.495621 12 H 3.396331 2.129145 1.082595 2.184549 3.069288 13 H 2.174623 1.081569 2.120637 3.459593 4.550228 14 H 1.084363 2.165876 3.363333 3.906608 5.057978 15 H 2.134021 3.437348 3.918752 3.484886 4.552089 16 H 3.858758 4.715351 4.524438 3.368953 4.178790 17 O 5.206574 5.198537 4.215465 2.814711 3.385308 18 H 6.138884 6.790854 6.313854 4.972954 5.710247 19 H 6.967411 7.339647 6.566730 5.116347 5.424000 20 H 6.255912 6.872824 6.316169 4.887012 4.974741 11 12 13 14 15 11 H 0.000000 12 H 2.504722 0.000000 13 H 4.216196 2.480380 0.000000 14 H 4.826032 4.281031 2.479048 0.000000 15 H 4.253528 5.001076 4.303590 2.432656 0.000000 16 H 3.685297 5.474700 5.766409 4.534829 2.285191 17 O 2.157985 4.636311 6.206746 6.228881 4.808211 18 H 4.738026 7.074142 7.846350 6.862214 4.665762 19 H 4.655508 7.126644 8.401950 7.843419 5.818849 20 H 4.810366 7.049111 7.953632 7.021516 4.803516 16 17 18 19 20 16 H 0.000000 17 O 3.158245 0.000000 18 H 2.501843 3.114295 0.000000 19 H 3.572335 2.558229 1.778596 0.000000 20 H 2.572147 3.113459 1.769575 1.780588 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.776145 0.711522 -0.190005 2 6 0 2.411252 0.359229 0.320571 3 7 0 1.350245 1.095724 -0.336484 4 6 0 0.027923 1.045505 -0.116329 5 6 0 -0.805847 2.020063 -0.689002 6 6 0 -2.140214 2.063082 -0.365378 7 6 0 -2.752787 1.141736 0.535673 8 6 0 -2.014800 0.141671 1.058353 9 6 0 -0.587042 -0.028932 0.720319 10 35 0 -0.539641 -1.689529 -0.421571 11 1 0 0.039946 -0.298099 1.567429 12 1 0 -2.441917 -0.596711 1.724967 13 1 0 -3.801973 1.247744 0.776010 14 1 0 -2.752363 2.842550 -0.805316 15 1 0 -0.384017 2.763058 -1.355255 16 1 0 1.662059 1.818646 -0.976102 17 8 0 2.159899 -0.429082 1.185932 18 1 0 3.983516 1.775390 -0.044337 19 1 0 4.513596 0.124068 0.350065 20 1 0 3.849898 0.496208 -1.259752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0430555 0.6886888 0.4781151 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.4136619691 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000015 -0.000012 0.000080 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) = -3014.25404851 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0015 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 0.000001645 -0.000008751 0.000003383 2 6 -0.000003017 0.000003309 -0.000002292 3 7 0.000004688 -0.000006894 -0.000002619 4 6 -0.000013328 0.000009004 -0.000010233 5 6 0.000002685 0.000003213 0.000036633 6 6 0.000012820 -0.000000478 -0.000030879 7 6 -0.000021856 -0.000001859 -0.000003730 8 6 0.000013060 0.000007274 0.000001085 9 6 0.000005498 -0.000023586 0.000009633 10 35 -0.000003026 0.000010350 -0.000004484 11 1 0.000000389 0.000001922 0.000002983 12 1 -0.000000246 -0.000001730 0.000002668 13 1 0.000003703 0.000001191 0.000001452 14 1 -0.000000842 0.000001501 0.000003490 15 1 0.000000564 0.000000842 -0.000005305 16 1 0.000001677 -0.000003029 0.000000213 17 8 0.000000863 0.000002375 -0.000000586 18 1 0.000002566 0.000002945 -0.000001909 19 1 -0.000002108 -0.000002279 -0.000000645 20 1 -0.000005734 0.000004681 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036633 RMS 0.000008904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022757 RMS 0.000004252 Search for a local minimum. Step number 19 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 16 17 18 19 DE= -4.36D-08 DEPred=-2.93D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.26D-03 DXMaxT set to 2.91D-01 ITU= 0 0 0 1 1 1 0 -1 1 1 0 0 -1 -1 1 1 0 0 0 Eigenvalues --- 0.00189 0.00736 0.01032 0.01300 0.01525 Eigenvalues --- 0.01592 0.01796 0.02089 0.02589 0.02709 Eigenvalues --- 0.02867 0.02999 0.03767 0.04101 0.07011 Eigenvalues --- 0.07262 0.07342 0.11405 0.13201 0.15201 Eigenvalues --- 0.15674 0.15964 0.15995 0.16002 0.16061 Eigenvalues --- 0.16196 0.16270 0.16433 0.21205 0.21931 Eigenvalues --- 0.22264 0.23480 0.24597 0.25111 0.25950 Eigenvalues --- 0.30433 0.31342 0.32017 0.32171 0.32195 Eigenvalues --- 0.32309 0.33186 0.33248 0.33261 0.33456 Eigenvalues --- 0.33967 0.39395 0.44956 0.49289 0.52635 Eigenvalues --- 0.54818 0.57706 0.77298 1.00414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-3.62741207D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.00717 -1.00717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044854 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83316 -0.00000 0.00004 -0.00002 0.00002 2.83318 R2 2.06667 0.00000 -0.00002 0.00001 -0.00001 2.06666 R3 2.05330 0.00000 0.00001 0.00000 0.00001 2.05331 R4 2.06678 0.00000 0.00002 0.00000 0.00002 2.06680 R5 2.73840 0.00000 -0.00014 0.00006 -0.00007 2.73832 R6 2.26252 -0.00000 0.00003 -0.00002 0.00001 2.26253 R7 2.53500 0.00000 0.00007 -0.00004 0.00003 2.53503 R8 1.91689 0.00000 -0.00000 0.00000 -0.00000 1.91689 R9 2.65430 0.00001 0.00004 0.00002 0.00006 2.65436 R10 2.82359 0.00000 0.00003 -0.00001 0.00002 2.82361 R11 2.59596 -0.00002 0.00002 -0.00005 -0.00003 2.59593 R12 2.04743 0.00000 -0.00001 0.00001 0.00000 2.04743 R13 2.69643 0.00001 0.00002 0.00002 0.00004 2.69647 R14 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 R15 2.54794 -0.00001 -0.00001 -0.00002 -0.00002 2.54792 R16 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R17 2.79134 -0.00000 -0.00001 -0.00001 -0.00002 2.79132 R18 2.04581 0.00000 0.00001 0.00000 0.00001 2.04582 R19 3.80945 0.00001 0.00008 0.00006 0.00014 3.80959 R20 2.05551 -0.00000 -0.00000 -0.00001 -0.00001 2.05550 A1 1.93462 0.00001 0.00012 0.00001 0.00013 1.93475 A2 1.89818 0.00000 -0.00001 0.00000 -0.00001 1.89817 A3 1.92648 -0.00001 -0.00010 -0.00002 -0.00012 1.92636 A4 1.90820 0.00000 0.00007 -0.00000 0.00007 1.90827 A5 1.88494 0.00000 -0.00001 0.00001 -0.00000 1.88494 A6 1.91130 0.00000 -0.00008 0.00001 -0.00007 1.91122 A7 1.97439 0.00000 0.00005 -0.00002 0.00003 1.97442 A8 2.20432 -0.00000 -0.00006 0.00003 -0.00003 2.20429 A9 2.10441 -0.00000 0.00002 -0.00001 0.00000 2.10442 A10 2.25016 0.00000 0.00001 0.00001 0.00002 2.25017 A11 2.00761 -0.00000 -0.00001 0.00001 -0.00000 2.00760 A12 2.01881 -0.00000 0.00001 -0.00001 -0.00000 2.01880 A13 2.08546 -0.00000 -0.00003 -0.00001 -0.00003 2.08543 A14 2.12294 0.00001 -0.00000 0.00003 0.00003 2.12297 A15 2.07477 -0.00001 0.00003 -0.00003 0.00000 2.07477 A16 2.09702 0.00001 -0.00005 0.00004 -0.00001 2.09701 A17 2.08911 -0.00001 0.00005 -0.00005 -0.00000 2.08910 A18 2.09621 0.00000 0.00000 0.00001 0.00001 2.09623 A19 2.14784 -0.00000 0.00001 -0.00002 -0.00001 2.14783 A20 2.06608 0.00001 0.00000 0.00004 0.00004 2.06612 A21 2.06916 -0.00000 -0.00001 -0.00002 -0.00002 2.06914 A22 2.08145 0.00000 0.00002 0.00001 0.00002 2.08147 A23 2.08689 -0.00000 -0.00003 -0.00001 -0.00005 2.08684 A24 2.11473 0.00000 0.00002 0.00001 0.00002 2.11476 A25 2.12469 0.00000 -0.00000 0.00000 0.00000 2.12469 A26 2.12780 -0.00000 0.00000 -0.00000 -0.00000 2.12780 A27 2.03028 0.00000 -0.00000 0.00000 -0.00000 2.03028 A28 2.02964 -0.00000 -0.00001 0.00001 -0.00000 2.02963 A29 1.83952 -0.00001 -0.00018 -0.00002 -0.00020 1.83932 A30 1.95711 0.00000 0.00003 0.00004 0.00006 1.95717 A31 1.82090 0.00000 0.00003 -0.00002 0.00001 1.82090 A32 1.99053 -0.00000 0.00009 -0.00001 0.00008 1.99061 A33 1.79645 0.00000 0.00003 -0.00001 0.00002 1.79647 D1 1.04019 -0.00000 -0.00125 -0.00014 -0.00139 1.03880 D2 -2.08947 -0.00000 -0.00127 -0.00021 -0.00148 -2.09095 D3 3.13853 -0.00000 -0.00109 -0.00014 -0.00123 3.13730 D4 0.00887 -0.00000 -0.00111 -0.00021 -0.00131 0.00755 D5 -1.04749 -0.00000 -0.00125 -0.00014 -0.00140 -1.04889 D6 2.10603 -0.00000 -0.00127 -0.00021 -0.00148 2.10455 D7 -3.12231 -0.00000 0.00056 -0.00053 0.00003 -3.12228 D8 -0.11075 -0.00000 0.00060 -0.00045 0.00014 -0.11061 D9 0.00811 -0.00000 0.00058 -0.00047 0.00011 0.00822 D10 3.01967 -0.00000 0.00061 -0.00040 0.00022 3.01989 D11 2.93545 0.00000 -0.00018 0.00023 0.00005 2.93550 D12 -0.21185 0.00000 -0.00009 0.00019 0.00010 -0.21175 D13 -0.07541 0.00000 -0.00022 0.00016 -0.00006 -0.07547 D14 3.06048 0.00000 -0.00012 0.00011 -0.00001 3.06046 D15 -3.02680 -0.00000 0.00016 -0.00008 0.00008 -3.02672 D16 0.07073 -0.00000 0.00016 -0.00009 0.00007 0.07079 D17 0.12034 -0.00000 0.00007 -0.00003 0.00004 0.12038 D18 -3.06532 -0.00000 0.00007 -0.00004 0.00002 -3.06529 D19 2.98264 0.00000 -0.00014 0.00008 -0.00005 2.98259 D20 -1.29369 0.00000 -0.00023 0.00005 -0.00018 -1.29387 D21 0.64810 0.00000 -0.00029 0.00005 -0.00024 0.64787 D22 -0.16463 0.00000 -0.00004 0.00004 -0.00001 -0.16463 D23 1.84223 0.00000 -0.00014 0.00001 -0.00014 1.84209 D24 -2.49916 0.00000 -0.00020 0.00000 -0.00019 -2.49935 D25 -0.01079 -0.00000 -0.00004 0.00000 -0.00004 -0.01082 D26 3.11553 -0.00000 -0.00004 0.00001 -0.00003 3.11550 D27 -3.10814 -0.00000 -0.00003 0.00001 -0.00002 -3.10816 D28 0.01818 0.00000 -0.00003 0.00002 -0.00001 0.01816 D29 -0.05133 0.00000 -0.00003 0.00002 -0.00000 -0.05133 D30 3.10616 0.00000 0.00000 0.00001 0.00001 3.10617 D31 3.10557 -0.00000 -0.00002 0.00002 -0.00001 3.10556 D32 -0.02013 -0.00000 0.00000 -0.00000 0.00000 -0.02013 D33 -0.00284 0.00000 0.00005 -0.00002 0.00003 -0.00281 D34 -3.11243 0.00000 0.00005 -0.00002 0.00003 -3.11240 D35 3.12260 0.00000 0.00002 -0.00000 0.00002 3.12262 D36 0.01300 0.00000 0.00002 -0.00000 0.00002 0.01303 D37 0.10743 -0.00000 -0.00002 -0.00001 -0.00003 0.10740 D38 -1.90989 0.00000 0.00019 0.00002 0.00021 -1.90967 D39 2.42686 0.00000 0.00010 0.00005 0.00015 2.42701 D40 -3.06447 -0.00000 -0.00002 -0.00001 -0.00003 -3.06450 D41 1.20140 0.00000 0.00019 0.00002 0.00022 1.20161 D42 -0.74504 0.00000 0.00010 0.00005 0.00015 -0.74489 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002323 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.813710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144550 -0.163610 0.015641 2 6 0 -0.127230 -0.099130 1.488645 3 7 0 0.980843 0.443460 2.248606 4 6 0 1.086504 0.622453 3.573884 5 6 0 2.337685 0.932094 4.132141 6 6 0 2.490453 0.985232 5.496294 7 6 0 1.419404 0.749943 6.409293 8 6 0 0.181330 0.519765 5.927521 9 6 0 -0.098219 0.507874 4.477161 10 35 0 -1.174539 2.183196 4.162719 11 1 0 -0.778286 -0.280846 4.163188 12 1 0 -0.667125 0.362608 6.581315 13 1 0 1.610398 0.773780 7.473600 14 1 0 3.474463 1.202680 5.896653 15 1 0 3.191111 1.088444 3.483224 16 1 0 1.825490 0.614132 1.713446 17 8 0 -1.128429 -0.454318 2.040840 18 1 0 1.017043 -0.789366 -0.192222 19 1 0 -0.725590 -0.582714 -0.482183 20 1 0 0.344409 0.836720 -0.378796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499253 0.000000 3 N 2.460498 1.449059 0.000000 4 C 3.763810 2.518344 1.341479 0.000000 5 C 4.791240 3.758630 2.372232 1.404628 0.000000 6 C 6.071297 4.908091 3.622143 2.407974 1.373708 7 C 6.583207 5.227407 4.194948 2.857729 2.462080 8 C 5.951359 4.492423 3.765563 2.523785 2.836066 9 C 4.518294 3.049676 2.476890 1.494191 2.496523 10 Br 4.944265 3.668317 3.366925 2.809798 3.728526 11 H 4.250590 2.758637 2.699034 2.154222 3.343869 12 H 6.636550 5.141983 4.636239 3.491042 3.918118 13 H 7.658235 6.292934 5.273141 3.937658 3.423355 14 H 6.895025 5.839302 4.483615 3.381459 2.116362 15 H 4.782605 4.049700 2.612580 2.157484 1.083455 16 H 2.512565 2.091027 1.014373 2.001849 2.492695 17 O 2.409650 1.197279 2.301782 2.900964 4.278975 18 H 1.093628 2.147347 2.734741 4.022638 4.838144 19 H 1.086563 2.115667 3.379667 4.603020 5.741975 20 H 1.093702 2.141400 2.731838 4.027443 4.932625 6 7 8 9 10 6 C 0.000000 7 C 1.426911 0.000000 8 C 2.394717 1.348301 0.000000 9 C 2.822716 2.468788 1.477103 0.000000 10 Br 4.079915 3.718851 2.778473 2.015947 0.000000 11 H 3.750304 3.307167 2.162107 1.087726 2.495700 12 H 3.396356 2.129137 1.082599 2.184542 3.069465 13 H 2.174615 1.081571 2.120642 3.459585 4.550193 14 H 1.084365 2.165880 3.363340 3.906632 5.057782 15 H 2.134016 3.437355 3.918771 3.484920 4.551824 16 H 3.858734 4.715329 4.524444 3.368986 4.178645 17 O 5.206609 5.198565 4.215519 2.814748 3.385407 18 H 6.138351 6.790535 6.313754 4.972904 5.710050 19 H 6.967321 7.339578 6.566754 5.116450 5.424659 20 H 6.256536 6.873230 6.316382 4.887164 4.974491 11 12 13 14 15 11 H 0.000000 12 H 2.504741 0.000000 13 H 4.216263 2.480392 0.000000 14 H 4.826140 4.281032 2.479003 0.000000 15 H 4.253636 5.001099 4.303576 2.432690 0.000000 16 H 3.685359 5.474719 5.766379 4.534834 2.285171 17 O 2.158022 4.636388 6.206794 6.228929 4.808224 18 H 4.738290 7.074198 7.846039 6.861601 4.664938 19 H 4.655467 7.126714 8.401868 7.843317 5.818743 20 H 4.810303 7.049194 7.954044 7.022281 4.804402 16 17 18 19 20 16 H 0.000000 17 O 3.158229 0.000000 18 H 2.500993 3.114782 0.000000 19 H 3.572287 2.558204 1.778637 0.000000 20 H 2.573057 3.112983 1.769577 1.780555 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.776214 0.711470 -0.189985 2 6 0 2.411304 0.359182 0.320578 3 7 0 1.350306 1.095607 -0.336486 4 6 0 0.027970 1.045401 -0.116322 5 6 0 -0.805789 2.019932 -0.689135 6 6 0 -2.140124 2.063063 -0.365461 7 6 0 -2.752699 1.141841 0.535748 8 6 0 -2.014761 0.141806 1.058522 9 6 0 -0.587026 -0.028904 0.720490 10 35 0 -0.539763 -1.689457 -0.421602 11 1 0 0.040001 -0.298156 1.567537 12 1 0 -2.441907 -0.596483 1.725227 13 1 0 -3.801876 1.247960 0.776090 14 1 0 -2.752286 2.842492 -0.805454 15 1 0 -0.383940 2.762805 -1.355512 16 1 0 1.662105 1.818427 -0.976225 17 8 0 2.159967 -0.429169 1.185916 18 1 0 3.983148 1.775603 -0.045692 19 1 0 4.513745 0.124951 0.350999 20 1 0 3.850321 0.494749 -1.259435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0430925 0.6886619 0.4781235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.4126792554 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000005 0.000019 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) = -3014.25404854 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0015 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 -0.000000298 -0.000003549 0.000004796 2 6 -0.000018888 -0.000006040 -0.000009366 3 7 0.000015025 0.000001818 0.000015390 4 6 0.000001893 0.000002490 -0.000012718 5 6 -0.000013950 0.000000030 0.000023643 6 6 0.000004011 -0.000002851 -0.000018110 7 6 -0.000002778 0.000001970 -0.000002731 8 6 0.000000765 0.000003787 0.000002592 9 6 0.000011479 -0.000002907 -0.000007285 10 35 -0.000002549 -0.000000565 0.000000902 11 1 0.000000299 0.000002695 0.000003220 12 1 0.000001967 -0.000001640 0.000001364 13 1 -0.000000141 0.000000806 0.000000584 14 1 -0.000001263 0.000001600 0.000000256 15 1 -0.000000331 0.000000587 -0.000005485 16 1 0.000003282 -0.000004039 0.000001657 17 8 0.000004741 0.000002508 -0.000000090 18 1 0.000001120 0.000002551 -0.000001223 19 1 -0.000000061 -0.000001806 0.000000497 20 1 -0.000004324 0.000002555 0.000002106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023643 RMS 0.000006664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015764 RMS 0.000003679 Search for a local minimum. Step number 20 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 16 17 18 19 20 DE= -3.07D-08 DEPred=-1.81D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 3.47D-03 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 1 1 1 0 -1 1 1 0 0 -1 -1 1 1 0 0 0 Eigenvalues --- 0.00111 0.00732 0.01000 0.01281 0.01324 Eigenvalues --- 0.01593 0.01795 0.02088 0.02592 0.02726 Eigenvalues --- 0.02867 0.03003 0.03744 0.04103 0.07070 Eigenvalues --- 0.07278 0.07652 0.11721 0.13304 0.15469 Eigenvalues --- 0.15619 0.15952 0.15996 0.16005 0.16049 Eigenvalues --- 0.16187 0.16259 0.16774 0.21227 0.21933 Eigenvalues --- 0.22157 0.23486 0.24655 0.25298 0.26083 Eigenvalues --- 0.30454 0.31499 0.32116 0.32162 0.32190 Eigenvalues --- 0.32315 0.33201 0.33256 0.33276 0.33405 Eigenvalues --- 0.34758 0.40664 0.45032 0.49240 0.54662 Eigenvalues --- 0.55311 0.56797 0.81929 1.00501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.17755072D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.23262 -1.23262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058180 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83318 -0.00001 0.00002 -0.00002 0.00001 2.83318 R2 2.06666 -0.00000 -0.00002 -0.00000 -0.00002 2.06664 R3 2.05331 -0.00000 0.00001 -0.00000 0.00000 2.05331 R4 2.06680 0.00000 0.00003 -0.00001 0.00002 2.06682 R5 2.73832 0.00001 -0.00009 0.00005 -0.00004 2.73829 R6 2.26253 -0.00001 0.00002 -0.00001 0.00001 2.26254 R7 2.53503 -0.00001 0.00004 -0.00003 0.00000 2.53503 R8 1.91689 0.00000 -0.00000 0.00000 -0.00000 1.91689 R9 2.65436 -0.00001 0.00008 -0.00003 0.00005 2.65441 R10 2.82361 -0.00001 0.00002 -0.00002 0.00000 2.82361 R11 2.59593 -0.00002 -0.00004 -0.00001 -0.00004 2.59589 R12 2.04743 0.00000 0.00000 0.00000 0.00000 2.04744 R13 2.69647 -0.00000 0.00005 -0.00001 0.00004 2.69651 R14 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R15 2.54792 -0.00001 -0.00003 0.00001 -0.00002 2.54789 R16 2.04387 0.00000 0.00001 -0.00000 0.00000 2.04388 R17 2.79132 0.00000 -0.00002 0.00001 -0.00001 2.79131 R18 2.04582 -0.00000 0.00001 -0.00001 0.00000 2.04582 R19 3.80959 0.00000 0.00017 -0.00004 0.00013 3.80972 R20 2.05550 -0.00000 -0.00001 -0.00001 -0.00002 2.05549 A1 1.93475 0.00000 0.00016 0.00000 0.00016 1.93491 A2 1.89817 0.00000 -0.00001 0.00001 0.00000 1.89818 A3 1.92636 -0.00001 -0.00015 -0.00002 -0.00016 1.92620 A4 1.90827 -0.00000 0.00009 -0.00001 0.00008 1.90835 A5 1.88494 0.00000 -0.00000 -0.00000 -0.00000 1.88494 A6 1.91122 0.00000 -0.00009 0.00001 -0.00008 1.91115 A7 1.97442 -0.00000 0.00003 -0.00001 0.00002 1.97444 A8 2.20429 0.00000 -0.00004 0.00002 -0.00001 2.20427 A9 2.10442 -0.00000 0.00000 -0.00001 -0.00001 2.10441 A10 2.25017 -0.00000 0.00002 -0.00001 0.00001 2.25019 A11 2.00760 0.00000 -0.00000 0.00001 0.00001 2.00761 A12 2.01880 0.00000 -0.00000 0.00000 -0.00000 2.01880 A13 2.08543 0.00000 -0.00004 0.00002 -0.00002 2.08541 A14 2.12297 0.00000 0.00004 -0.00000 0.00004 2.12301 A15 2.07477 -0.00000 0.00000 -0.00002 -0.00001 2.07476 A16 2.09701 0.00001 -0.00001 0.00002 0.00001 2.09702 A17 2.08910 -0.00001 -0.00000 -0.00003 -0.00003 2.08907 A18 2.09623 0.00000 0.00002 0.00000 0.00002 2.09625 A19 2.14783 -0.00000 -0.00002 -0.00000 -0.00002 2.14781 A20 2.06612 0.00000 0.00005 -0.00000 0.00004 2.06616 A21 2.06914 -0.00000 -0.00003 0.00001 -0.00003 2.06911 A22 2.08147 -0.00000 0.00003 -0.00001 0.00001 2.08149 A23 2.08684 0.00000 -0.00006 0.00002 -0.00003 2.08681 A24 2.11476 -0.00000 0.00003 -0.00001 0.00002 2.11478 A25 2.12469 -0.00000 0.00000 -0.00000 0.00000 2.12469 A26 2.12780 -0.00000 -0.00000 -0.00000 -0.00000 2.12780 A27 2.03028 0.00000 -0.00000 0.00000 0.00000 2.03028 A28 2.02963 0.00000 -0.00000 0.00001 0.00001 2.02964 A29 1.83932 0.00000 -0.00024 0.00008 -0.00016 1.83916 A30 1.95717 0.00000 0.00008 -0.00001 0.00007 1.95724 A31 1.82090 -0.00000 0.00001 -0.00001 -0.00001 1.82090 A32 1.99061 -0.00000 0.00010 -0.00004 0.00006 1.99066 A33 1.79647 -0.00000 0.00002 -0.00002 0.00000 1.79647 D1 1.03880 -0.00000 -0.00172 -0.00003 -0.00174 1.03705 D2 -2.09095 -0.00000 -0.00182 -0.00005 -0.00187 -2.09282 D3 3.13730 0.00000 -0.00152 -0.00003 -0.00154 3.13575 D4 0.00755 -0.00000 -0.00162 -0.00006 -0.00168 0.00588 D5 -1.04889 -0.00000 -0.00172 -0.00001 -0.00173 -1.05062 D6 2.10455 -0.00000 -0.00182 -0.00004 -0.00187 2.10269 D7 -3.12228 -0.00001 0.00004 -0.00037 -0.00033 -3.12261 D8 -0.11061 -0.00000 0.00017 -0.00030 -0.00012 -0.11073 D9 0.00822 -0.00000 0.00014 -0.00034 -0.00021 0.00801 D10 3.01989 -0.00000 0.00027 -0.00027 0.00000 3.01989 D11 2.93550 0.00000 0.00006 0.00013 0.00019 2.93569 D12 -0.21175 0.00000 0.00012 0.00010 0.00022 -0.21153 D13 -0.07547 0.00000 -0.00007 0.00005 -0.00002 -0.07549 D14 3.06046 0.00000 -0.00002 0.00002 0.00001 3.06047 D15 -3.02672 -0.00000 0.00010 -0.00005 0.00005 -3.02667 D16 0.07079 -0.00000 0.00008 -0.00003 0.00005 0.07084 D17 0.12038 0.00000 0.00005 -0.00003 0.00002 0.12040 D18 -3.06529 0.00000 0.00003 -0.00001 0.00002 -3.06527 D19 2.98259 0.00000 -0.00007 0.00005 -0.00002 2.98257 D20 -1.29387 0.00000 -0.00022 0.00009 -0.00013 -1.29400 D21 0.64787 0.00000 -0.00029 0.00011 -0.00018 0.64768 D22 -0.16463 0.00000 -0.00001 0.00002 0.00001 -0.16462 D23 1.84209 0.00000 -0.00017 0.00007 -0.00010 1.84199 D24 -2.49935 0.00000 -0.00024 0.00009 -0.00015 -2.49950 D25 -0.01082 -0.00000 -0.00004 0.00001 -0.00004 -0.01086 D26 3.11550 0.00000 -0.00004 0.00002 -0.00002 3.11548 D27 -3.10816 -0.00000 -0.00002 -0.00002 -0.00004 -3.10820 D28 0.01816 0.00000 -0.00002 -0.00000 -0.00002 0.01815 D29 -0.05133 0.00000 -0.00000 0.00002 0.00002 -0.05131 D30 3.10617 0.00000 0.00001 0.00001 0.00002 3.10619 D31 3.10556 -0.00000 -0.00001 0.00001 -0.00000 3.10556 D32 -0.02013 -0.00000 0.00000 -0.00001 -0.00001 -0.02013 D33 -0.00281 -0.00000 0.00004 -0.00003 0.00001 -0.00280 D34 -3.11240 -0.00000 0.00004 -0.00004 -0.00001 -3.11241 D35 3.12262 0.00000 0.00003 -0.00001 0.00002 3.12264 D36 0.01303 -0.00000 0.00003 -0.00003 -0.00000 0.01302 D37 0.10740 -0.00000 -0.00003 0.00001 -0.00003 0.10737 D38 -1.90967 -0.00000 0.00026 -0.00009 0.00017 -1.90950 D39 2.42701 0.00000 0.00019 -0.00004 0.00014 2.42715 D40 -3.06450 0.00000 -0.00003 0.00002 -0.00001 -3.06451 D41 1.20161 -0.00000 0.00027 -0.00008 0.00019 1.20180 D42 -0.74489 0.00000 0.00019 -0.00003 0.00016 -0.74473 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003257 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-1.588784D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144506 -0.163527 0.015616 2 6 0 -0.127201 -0.099215 1.488643 3 7 0 0.980926 0.443163 2.248642 4 6 0 1.086521 0.622286 3.573909 5 6 0 2.337727 0.931890 4.132188 6 6 0 2.490476 0.985110 5.496318 7 6 0 1.419356 0.749988 6.409311 8 6 0 0.181284 0.519879 5.927535 9 6 0 -0.098228 0.507869 4.477175 10 35 0 -1.174140 2.183491 4.162484 11 1 0 -0.778460 -0.280705 4.163230 12 1 0 -0.667198 0.362848 6.581327 13 1 0 1.610349 0.773901 7.473618 14 1 0 3.474480 1.202503 5.896721 15 1 0 3.191164 1.088140 3.483257 16 1 0 1.825614 0.613732 1.713516 17 8 0 -1.128466 -0.454271 2.040810 18 1 0 1.017960 -0.787873 -0.192406 19 1 0 -0.725091 -0.583944 -0.482052 20 1 0 0.342685 0.837130 -0.378869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499256 0.000000 3 N 2.460503 1.449039 0.000000 4 C 3.763820 2.518336 1.341480 0.000000 5 C 4.791276 3.758640 2.372238 1.404652 0.000000 6 C 6.071329 4.908100 3.622133 2.407984 1.373686 7 C 6.583243 5.227423 4.194941 2.857724 2.462068 8 C 5.951402 4.492460 3.765576 2.523786 2.836066 9 C 4.518318 3.049707 2.476917 1.494192 2.496535 10 Br 4.944070 3.668276 3.366874 2.809692 3.728356 11 H 4.250682 2.758712 2.699087 2.154263 3.343946 12 H 6.636602 5.142035 4.636262 3.491046 3.918120 13 H 7.658280 6.292959 5.273133 3.937653 3.423330 14 H 6.895082 5.839326 4.483625 3.381487 2.116368 15 H 4.782607 4.049672 2.612551 2.157489 1.083458 16 H 2.512593 2.091016 1.014373 2.001848 2.492681 17 O 2.409647 1.197282 2.301763 2.900954 4.278995 18 H 1.093619 2.147457 2.734143 4.022236 4.837508 19 H 1.086565 2.115674 3.379664 4.603016 5.741936 20 H 1.093713 2.141293 2.732467 4.027891 4.933438 6 7 8 9 10 6 C 0.000000 7 C 1.426932 0.000000 8 C 2.394735 1.348288 0.000000 9 C 2.822729 2.468772 1.477097 0.000000 10 Br 4.079785 3.718788 2.778522 2.016017 0.000000 11 H 3.750381 3.307205 2.162133 1.087716 2.495762 12 H 3.396375 2.129126 1.082601 2.184540 3.069614 13 H 2.174615 1.081573 2.120642 3.459578 4.550157 14 H 1.084365 2.165884 3.363341 3.906645 5.057627 15 H 2.134009 3.437359 3.918774 3.484923 4.551596 16 H 3.858698 4.715304 4.524443 3.369003 4.178530 17 O 5.206639 5.198600 4.215572 2.814778 3.385465 18 H 6.137862 6.790346 6.313788 4.972908 5.709586 19 H 6.967260 7.339544 6.566791 5.116536 5.425132 20 H 6.257214 6.873587 6.316441 4.887124 4.973664 11 12 13 14 15 11 H 0.000000 12 H 2.504742 0.000000 13 H 4.216310 2.480397 0.000000 14 H 4.826220 4.281029 2.478970 0.000000 15 H 4.253707 5.001104 4.303569 2.432726 0.000000 16 H 3.685420 5.474727 5.766347 4.534822 2.285120 17 O 2.158077 4.636458 6.206844 6.228970 4.808210 18 H 4.738767 7.074417 7.845890 6.861017 4.663984 19 H 4.655475 7.126787 8.401828 7.843248 5.818642 20 H 4.810113 7.049052 7.954403 7.023152 4.805503 16 17 18 19 20 16 H 0.000000 17 O 3.158218 0.000000 18 H 2.499869 3.115395 0.000000 19 H 3.572261 2.558194 1.778681 0.000000 20 H 2.574308 3.112370 1.769576 1.780518 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.776154 0.711477 -0.190129 2 6 0 2.411283 0.359343 0.320651 3 7 0 1.350243 1.095724 -0.336351 4 6 0 0.027902 1.045373 -0.116242 5 6 0 -0.805939 2.019791 -0.689187 6 6 0 -2.140266 2.062856 -0.365565 7 6 0 -2.752798 1.141632 0.535705 8 6 0 -2.014809 0.141708 1.058585 9 6 0 -0.587047 -0.028904 0.720645 10 35 0 -0.539631 -1.689405 -0.421638 11 1 0 0.039977 -0.298177 1.567675 12 1 0 -2.441926 -0.596561 1.725336 13 1 0 -3.801995 1.247704 0.775984 14 1 0 -2.752505 2.842187 -0.805625 15 1 0 -0.384106 2.762616 -1.355630 16 1 0 1.661976 1.818523 -0.976144 17 8 0 2.160011 -0.428977 1.186042 18 1 0 3.982640 1.775937 -0.047679 19 1 0 4.513831 0.126132 0.351929 20 1 0 3.850511 0.492907 -1.259197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431448 0.6886473 0.4781395 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.4151250842 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000015 0.000002 -0.000028 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) = -3014.25404856 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0015 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 -0.000000873 -0.000000664 0.000005634 2 6 -0.000028578 -0.000012477 -0.000013014 3 7 0.000020481 0.000008465 0.000022565 4 6 0.000013270 -0.000003573 -0.000007485 5 6 -0.000020552 -0.000002092 0.000003749 6 6 -0.000006723 -0.000003733 0.000000122 7 6 0.000014947 0.000004456 -0.000003283 8 6 -0.000008364 -0.000000296 0.000002290 9 6 0.000010765 0.000017045 -0.000016763 10 35 -0.000001520 -0.000009742 0.000005365 11 1 -0.000000389 0.000000934 0.000002172 12 1 0.000002619 -0.000000865 0.000000275 13 1 -0.000002736 0.000000426 0.000000229 14 1 -0.000000430 0.000001706 -0.000002902 15 1 -0.000000323 0.000000199 -0.000003701 16 1 0.000003268 -0.000003745 0.000001878 17 8 0.000006541 0.000002224 0.000000151 18 1 0.000000215 0.000001880 -0.000000888 19 1 0.000001043 -0.000001306 0.000001519 20 1 -0.000002662 0.000001160 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028578 RMS 0.000008374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021485 RMS 0.000004936 Search for a local minimum. Step number 21 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 16 17 18 19 20 21 DE= -2.46D-08 DEPred=-1.59D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 4.34D-03 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 0 1 1 1 0 -1 1 1 0 0 -1 -1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00076 0.00727 0.00859 0.01158 0.01305 Eigenvalues --- 0.01595 0.01796 0.02087 0.02588 0.02700 Eigenvalues --- 0.02868 0.03005 0.03731 0.04216 0.07076 Eigenvalues --- 0.07280 0.07851 0.11813 0.14027 0.15495 Eigenvalues --- 0.15672 0.15953 0.15999 0.16010 0.16047 Eigenvalues --- 0.16162 0.16267 0.17316 0.21384 0.21938 Eigenvalues --- 0.22054 0.23279 0.24768 0.25423 0.26151 Eigenvalues --- 0.30501 0.31466 0.32087 0.32157 0.32185 Eigenvalues --- 0.32347 0.33229 0.33263 0.33296 0.33421 Eigenvalues --- 0.35724 0.41029 0.45079 0.49202 0.54746 Eigenvalues --- 0.55561 0.58532 0.81718 1.00499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.33529255D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.92309 -0.92309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059113 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83318 -0.00001 0.00000 -0.00002 -0.00001 2.83317 R2 2.06664 -0.00000 -0.00002 0.00000 -0.00001 2.06663 R3 2.05331 -0.00000 0.00000 -0.00000 0.00000 2.05331 R4 2.06682 0.00000 0.00002 -0.00000 0.00002 2.06684 R5 2.73829 0.00002 -0.00003 0.00005 0.00001 2.73830 R6 2.26254 -0.00001 0.00001 -0.00001 -0.00000 2.26253 R7 2.53503 -0.00002 0.00000 -0.00003 -0.00003 2.53500 R8 1.91689 0.00000 -0.00000 0.00000 0.00000 1.91689 R9 2.65441 -0.00002 0.00004 -0.00003 0.00001 2.65442 R10 2.82361 -0.00001 0.00000 -0.00001 -0.00001 2.82361 R11 2.59589 -0.00000 -0.00004 0.00001 -0.00003 2.59586 R12 2.04744 0.00000 0.00000 0.00000 0.00001 2.04744 R13 2.69651 -0.00001 0.00004 -0.00002 0.00002 2.69653 R14 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R15 2.54789 0.00000 -0.00002 0.00001 -0.00001 2.54788 R16 2.04388 -0.00000 0.00000 -0.00000 0.00000 2.04388 R17 2.79131 0.00000 -0.00001 0.00001 0.00000 2.79131 R18 2.04582 -0.00000 0.00000 -0.00000 0.00000 2.04582 R19 3.80972 -0.00001 0.00012 -0.00006 0.00006 3.80978 R20 2.05549 -0.00000 -0.00002 0.00000 -0.00001 2.05547 A1 1.93491 0.00000 0.00015 -0.00000 0.00015 1.93506 A2 1.89818 0.00000 0.00000 0.00001 0.00001 1.89819 A3 1.92620 -0.00000 -0.00015 -0.00001 -0.00016 1.92604 A4 1.90835 -0.00000 0.00007 -0.00001 0.00007 1.90842 A5 1.88494 0.00000 -0.00000 -0.00000 -0.00001 1.88493 A6 1.91115 0.00000 -0.00007 0.00001 -0.00006 1.91109 A7 1.97444 -0.00000 0.00002 -0.00001 0.00001 1.97445 A8 2.20427 0.00001 -0.00001 0.00002 0.00001 2.20428 A9 2.10441 -0.00000 -0.00001 -0.00001 -0.00001 2.10440 A10 2.25019 -0.00001 0.00001 -0.00001 0.00000 2.25019 A11 2.00761 0.00001 0.00001 0.00001 0.00002 2.00763 A12 2.01880 0.00000 -0.00000 0.00000 -0.00000 2.01880 A13 2.08541 0.00000 -0.00002 0.00001 -0.00001 2.08540 A14 2.12301 -0.00000 0.00003 -0.00001 0.00003 2.12303 A15 2.07476 -0.00000 -0.00001 -0.00001 -0.00002 2.07474 A16 2.09702 0.00000 0.00001 0.00001 0.00002 2.09705 A17 2.08907 -0.00001 -0.00003 -0.00001 -0.00004 2.08904 A18 2.09625 0.00000 0.00002 -0.00001 0.00001 2.09626 A19 2.14781 0.00000 -0.00002 0.00000 -0.00001 2.14780 A20 2.06616 -0.00000 0.00004 -0.00001 0.00003 2.06619 A21 2.06911 0.00000 -0.00002 0.00001 -0.00001 2.06910 A22 2.08149 -0.00000 0.00001 -0.00001 0.00000 2.08149 A23 2.08681 0.00001 -0.00003 0.00002 -0.00001 2.08680 A24 2.11478 -0.00000 0.00002 -0.00001 0.00000 2.11478 A25 2.12469 -0.00000 0.00000 -0.00000 0.00000 2.12469 A26 2.12780 0.00000 -0.00000 -0.00000 -0.00000 2.12779 A27 2.03028 0.00000 0.00000 0.00000 0.00000 2.03029 A28 2.02964 0.00000 0.00001 0.00000 0.00001 2.02965 A29 1.83916 0.00001 -0.00015 0.00010 -0.00005 1.83911 A30 1.95724 -0.00000 0.00006 -0.00002 0.00004 1.95728 A31 1.82090 -0.00001 -0.00001 -0.00001 -0.00001 1.82088 A32 1.99066 -0.00000 0.00005 -0.00005 0.00001 1.99067 A33 1.79647 -0.00000 0.00000 -0.00001 -0.00000 1.79647 D1 1.03705 -0.00000 -0.00161 0.00001 -0.00160 1.03545 D2 -2.09282 -0.00000 -0.00173 -0.00001 -0.00174 -2.09456 D3 3.13575 0.00000 -0.00142 0.00000 -0.00142 3.13433 D4 0.00588 -0.00000 -0.00155 -0.00001 -0.00156 0.00432 D5 -1.05062 -0.00000 -0.00160 0.00002 -0.00158 -1.05221 D6 2.10269 -0.00000 -0.00172 0.00000 -0.00172 2.10097 D7 -3.12261 -0.00001 -0.00031 -0.00025 -0.00056 -3.12316 D8 -0.11073 -0.00000 -0.00011 -0.00024 -0.00035 -0.11108 D9 0.00801 -0.00000 -0.00019 -0.00024 -0.00043 0.00759 D10 3.01989 -0.00000 0.00000 -0.00022 -0.00022 3.01967 D11 2.93569 0.00000 0.00017 0.00006 0.00023 2.93592 D12 -0.21153 0.00000 0.00020 0.00004 0.00024 -0.21130 D13 -0.07549 0.00000 -0.00002 0.00004 0.00002 -0.07547 D14 3.06047 0.00000 0.00001 0.00002 0.00003 3.06050 D15 -3.02667 -0.00000 0.00005 -0.00003 0.00001 -3.02666 D16 0.07084 -0.00000 0.00005 -0.00004 0.00001 0.07085 D17 0.12040 0.00000 0.00002 -0.00001 0.00001 0.12040 D18 -3.06527 0.00000 0.00002 -0.00002 0.00000 -3.06527 D19 2.98257 -0.00000 -0.00002 0.00003 0.00001 2.98258 D20 -1.29400 -0.00000 -0.00012 0.00008 -0.00004 -1.29404 D21 0.64768 0.00000 -0.00017 0.00012 -0.00005 0.64763 D22 -0.16462 -0.00000 0.00001 0.00000 0.00002 -0.16460 D23 1.84199 -0.00000 -0.00009 0.00006 -0.00003 1.84196 D24 -2.49950 0.00000 -0.00014 0.00009 -0.00005 -2.49955 D25 -0.01086 0.00000 -0.00004 0.00000 -0.00003 -0.01090 D26 3.11548 0.00000 -0.00002 0.00001 -0.00001 3.11547 D27 -3.10820 0.00000 -0.00004 0.00001 -0.00003 -3.10822 D28 0.01815 0.00000 -0.00002 0.00001 -0.00000 0.01814 D29 -0.05131 0.00000 0.00002 0.00001 0.00003 -0.05127 D30 3.10619 -0.00000 0.00002 0.00000 0.00002 3.10620 D31 3.10556 0.00000 -0.00000 0.00001 0.00001 3.10557 D32 -0.02013 -0.00000 -0.00001 -0.00000 -0.00001 -0.02014 D33 -0.00280 -0.00000 0.00001 -0.00002 -0.00001 -0.00280 D34 -3.11241 -0.00000 -0.00001 -0.00003 -0.00004 -3.11244 D35 3.12264 -0.00000 0.00002 -0.00001 0.00001 3.12265 D36 0.01302 -0.00000 -0.00000 -0.00002 -0.00002 0.01301 D37 0.10737 0.00000 -0.00003 0.00001 -0.00001 0.10736 D38 -1.90950 -0.00001 0.00016 -0.00010 0.00006 -1.90945 D39 2.42715 0.00000 0.00013 -0.00007 0.00006 2.42722 D40 -3.06451 0.00000 -0.00001 0.00002 0.00001 -3.06449 D41 1.20180 -0.00001 0.00017 -0.00009 0.00008 1.20189 D42 -0.74473 0.00000 0.00015 -0.00006 0.00009 -0.74463 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003262 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-1.167652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144401 -0.163324 0.015590 2 6 0 -0.127144 -0.099396 1.488657 3 7 0 0.981079 0.442750 2.248693 4 6 0 1.086594 0.622047 3.573929 5 6 0 2.337797 0.931619 4.132248 6 6 0 2.490494 0.985010 5.496359 7 6 0 1.419290 0.750139 6.409334 8 6 0 0.181230 0.520071 5.927529 9 6 0 -0.098205 0.507864 4.477154 10 35 0 -1.173867 2.183626 4.162150 11 1 0 -0.778538 -0.280649 4.163299 12 1 0 -0.667298 0.363196 6.581301 13 1 0 1.610233 0.774191 7.473647 14 1 0 3.474492 1.202363 5.896797 15 1 0 3.191269 1.087702 3.483318 16 1 0 1.825827 0.613151 1.713607 17 8 0 -1.128404 -0.454450 2.040831 18 1 0 1.018757 -0.786293 -0.192729 19 1 0 -0.724700 -0.584926 -0.481945 20 1 0 0.340959 0.837703 -0.378795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499250 0.000000 3 N 2.460509 1.449046 0.000000 4 C 3.763817 2.518333 1.341467 0.000000 5 C 4.791322 3.758656 2.372226 1.404658 0.000000 6 C 6.071380 4.908119 3.622115 2.407990 1.373668 7 C 6.583291 5.227449 4.194932 2.857729 2.462054 8 C 5.951421 4.492484 3.765577 2.523789 2.836051 9 C 4.518286 3.049707 2.476920 1.494189 2.496524 10 Br 4.943680 3.668158 3.366862 2.809665 3.728297 11 H 4.250773 2.758781 2.699125 2.154283 3.343965 12 H 6.636614 5.142059 4.636266 3.491049 3.918106 13 H 7.658343 6.292991 5.273124 3.937657 3.423314 14 H 6.895158 5.839354 4.483613 3.381499 2.116367 15 H 4.782636 4.049658 2.612509 2.157475 1.083461 16 H 2.512642 2.091033 1.014373 2.001835 2.492662 17 O 2.409645 1.197281 2.301759 2.900940 4.278991 18 H 1.093612 2.147551 2.733588 4.021907 4.836994 19 H 1.086566 2.115676 3.379672 4.603008 5.741914 20 H 1.093723 2.141181 2.733027 4.028214 4.934136 6 7 8 9 10 6 C 0.000000 7 C 1.426943 0.000000 8 C 2.394740 1.348280 0.000000 9 C 2.822731 2.468766 1.477098 0.000000 10 Br 4.079748 3.718761 2.778537 2.016050 0.000000 11 H 3.750402 3.307211 2.162132 1.087709 2.495784 12 H 3.396381 2.129118 1.082602 2.184543 3.069669 13 H 2.174621 1.081573 2.120639 3.459575 4.550136 14 H 1.084364 2.165885 3.363338 3.906645 5.057581 15 H 2.134002 3.437358 3.918763 3.484904 4.551514 16 H 3.858663 4.715283 4.524434 3.369002 4.178508 17 O 5.206644 5.198615 4.215596 2.814788 3.385485 18 H 6.137527 6.790308 6.313920 4.972952 5.709027 19 H 6.967229 7.339537 6.566816 5.116576 5.425334 20 H 6.257766 6.873803 6.316338 4.886911 4.972564 11 12 13 14 15 11 H 0.000000 12 H 2.504724 0.000000 13 H 4.216316 2.480392 0.000000 14 H 4.826241 4.281024 2.478962 0.000000 15 H 4.253719 5.001094 4.303567 2.432744 0.000000 16 H 3.685456 5.474723 5.766323 4.534793 2.285062 17 O 2.158120 4.636489 6.206866 6.228977 4.808178 18 H 4.739295 7.074714 7.845908 6.860591 4.663151 19 H 4.655510 7.126827 8.401818 7.843211 5.818574 20 H 4.809844 7.048736 7.954618 7.023892 4.806525 16 17 18 19 20 16 H 0.000000 17 O 3.158216 0.000000 18 H 2.498783 3.115960 0.000000 19 H 3.572257 2.558202 1.778718 0.000000 20 H 2.575539 3.111797 1.769575 1.780489 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.776003 0.711512 -0.190376 2 6 0 2.411206 0.359631 0.320763 3 7 0 1.350097 1.096011 -0.336143 4 6 0 0.027762 1.045427 -0.116131 5 6 0 -0.806205 2.019702 -0.689150 6 6 0 -2.140548 2.062575 -0.365644 7 6 0 -2.753014 1.141237 0.535571 8 6 0 -2.014911 0.141444 1.058522 9 6 0 -0.587089 -0.028931 0.720715 10 35 0 -0.539331 -1.689399 -0.421661 11 1 0 0.039892 -0.298157 1.567783 12 1 0 -2.441964 -0.596878 1.725256 13 1 0 -3.802250 1.247144 0.775757 14 1 0 -2.752887 2.841801 -0.805749 15 1 0 -0.384414 2.762577 -1.355570 16 1 0 1.661750 1.818874 -0.975903 17 8 0 2.160013 -0.428591 1.186262 18 1 0 3.982152 1.776266 -0.049708 19 1 0 4.513839 0.127244 0.352628 20 1 0 3.850454 0.491175 -1.259084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431839 0.6886502 0.4781554 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.4190838704 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000008 -0.000057 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) = -3014.25404858 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 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 -0.000000303 -0.000000461 0.000004700 2 6 -0.000028182 -0.000013987 -0.000011884 3 7 0.000018381 0.000010467 0.000016678 4 6 0.000015552 -0.000005843 0.000002836 5 6 -0.000015108 -0.000003510 -0.000012314 6 6 -0.000013030 -0.000002463 0.000014063 7 6 0.000023067 0.000004496 -0.000003079 8 6 -0.000011625 -0.000003047 0.000001210 9 6 0.000005691 0.000025875 -0.000015982 10 35 -0.000000388 -0.000013496 0.000006502 11 1 -0.000000465 -0.000000929 0.000000498 12 1 0.000002354 0.000000364 -0.000000563 13 1 -0.000003183 0.000000244 -0.000000054 14 1 0.000000659 0.000001806 -0.000004487 15 1 -0.000000256 0.000000190 -0.000001107 16 1 0.000001679 -0.000002206 0.000000823 17 8 0.000005990 0.000001941 -0.000000394 18 1 -0.000000546 0.000001430 -0.000000722 19 1 0.000001197 -0.000000856 0.000001743 20 1 -0.000001483 -0.000000014 0.000001534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028182 RMS 0.000009057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022035 RMS 0.000004793 Search for a local minimum. Step number 22 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 16 17 18 19 20 21 22 DE= -1.64D-08 DEPred=-1.17D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.04D-03 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 0 0 1 1 1 0 -1 1 1 0 0 -1 -1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00061 0.00713 0.00779 0.01134 0.01305 Eigenvalues --- 0.01599 0.01798 0.02088 0.02584 0.02688 Eigenvalues --- 0.02868 0.03014 0.03730 0.04281 0.07074 Eigenvalues --- 0.07280 0.07762 0.11728 0.14456 0.15206 Eigenvalues --- 0.15723 0.15958 0.16001 0.16010 0.16054 Eigenvalues --- 0.16149 0.16279 0.16965 0.21483 0.21930 Eigenvalues --- 0.22294 0.23114 0.24797 0.25417 0.26102 Eigenvalues --- 0.30498 0.31314 0.32047 0.32158 0.32189 Eigenvalues --- 0.32368 0.33234 0.33266 0.33297 0.33483 Eigenvalues --- 0.35736 0.39705 0.45027 0.49187 0.53348 Eigenvalues --- 0.54959 0.60359 0.77836 1.00413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.87406143D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75090 -0.75090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048550 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83317 -0.00001 -0.00001 -0.00001 -0.00002 2.83315 R2 2.06663 -0.00000 -0.00001 -0.00000 -0.00001 2.06662 R3 2.05331 -0.00000 0.00000 -0.00000 -0.00000 2.05331 R4 2.06684 -0.00000 0.00001 -0.00000 0.00001 2.06685 R5 2.73830 0.00002 0.00001 0.00003 0.00004 2.73834 R6 2.26253 -0.00001 -0.00000 -0.00001 -0.00001 2.26253 R7 2.53500 -0.00001 -0.00002 -0.00001 -0.00003 2.53497 R8 1.91689 0.00000 0.00000 0.00000 0.00000 1.91689 R9 2.65442 -0.00002 0.00001 -0.00003 -0.00002 2.65439 R10 2.82361 -0.00001 -0.00000 -0.00001 -0.00001 2.82360 R11 2.59586 0.00001 -0.00003 0.00002 -0.00001 2.59585 R12 2.04744 0.00000 0.00000 0.00000 0.00000 2.04745 R13 2.69653 -0.00001 0.00002 -0.00002 -0.00001 2.69653 R14 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R15 2.54788 0.00001 -0.00001 0.00001 0.00000 2.54788 R16 2.04388 -0.00000 0.00000 -0.00000 -0.00000 2.04388 R17 2.79131 0.00000 0.00000 0.00001 0.00001 2.79132 R18 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R19 3.80978 -0.00001 0.00005 -0.00007 -0.00003 3.80976 R20 2.05547 0.00000 -0.00001 0.00001 -0.00000 2.05547 A1 1.93506 0.00000 0.00011 0.00000 0.00011 1.93517 A2 1.89819 -0.00000 0.00001 0.00000 0.00001 1.89820 A3 1.92604 -0.00000 -0.00012 -0.00001 -0.00013 1.92591 A4 1.90842 -0.00000 0.00005 -0.00000 0.00005 1.90847 A5 1.88493 -0.00000 -0.00000 -0.00000 -0.00001 1.88492 A6 1.91109 0.00000 -0.00004 0.00001 -0.00004 1.91105 A7 1.97445 -0.00001 0.00001 -0.00001 -0.00001 1.97444 A8 2.20428 0.00001 0.00001 0.00001 0.00002 2.20430 A9 2.10440 0.00000 -0.00001 -0.00000 -0.00001 2.10438 A10 2.25019 -0.00001 0.00000 -0.00001 -0.00001 2.25019 A11 2.00763 0.00000 0.00001 0.00000 0.00002 2.00765 A12 2.01880 0.00000 -0.00000 0.00000 0.00000 2.01880 A13 2.08540 0.00000 -0.00001 0.00002 0.00001 2.08541 A14 2.12303 -0.00001 0.00002 -0.00002 0.00000 2.12304 A15 2.07474 0.00000 -0.00001 0.00000 -0.00001 2.07473 A16 2.09705 0.00000 0.00002 0.00000 0.00002 2.09707 A17 2.08904 -0.00000 -0.00003 0.00000 -0.00002 2.08902 A18 2.09626 -0.00000 0.00001 -0.00001 0.00000 2.09626 A19 2.14780 0.00000 -0.00001 0.00001 -0.00000 2.14780 A20 2.06619 -0.00000 0.00002 -0.00002 -0.00000 2.06619 A21 2.06910 0.00000 -0.00001 0.00001 0.00000 2.06910 A22 2.08149 -0.00000 0.00000 -0.00001 -0.00001 2.08148 A23 2.08680 0.00001 -0.00001 0.00002 0.00002 2.08682 A24 2.11478 -0.00000 0.00000 -0.00001 -0.00001 2.11477 A25 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A26 2.12779 0.00000 -0.00000 -0.00000 -0.00000 2.12779 A27 2.03029 0.00000 0.00000 0.00000 0.00000 2.03029 A28 2.02965 0.00000 0.00001 0.00000 0.00001 2.02965 A29 1.83911 0.00001 -0.00004 0.00010 0.00006 1.83917 A30 1.95728 -0.00000 0.00003 -0.00003 -0.00000 1.95728 A31 1.82088 -0.00001 -0.00001 -0.00000 -0.00001 1.82087 A32 1.99067 -0.00000 0.00000 -0.00004 -0.00004 1.99063 A33 1.79647 -0.00000 -0.00000 -0.00001 -0.00001 1.79646 D1 1.03545 -0.00000 -0.00120 0.00001 -0.00119 1.03426 D2 -2.09456 -0.00000 -0.00130 0.00000 -0.00130 -2.09586 D3 3.13433 0.00000 -0.00107 0.00001 -0.00106 3.13328 D4 0.00432 -0.00000 -0.00117 0.00000 -0.00116 0.00316 D5 -1.05221 -0.00000 -0.00119 0.00002 -0.00117 -1.05338 D6 2.10097 -0.00000 -0.00129 0.00001 -0.00128 2.09969 D7 -3.12316 -0.00000 -0.00042 -0.00009 -0.00051 -3.12368 D8 -0.11108 -0.00000 -0.00026 -0.00013 -0.00039 -0.11147 D9 0.00759 -0.00000 -0.00032 -0.00009 -0.00041 0.00718 D10 3.01967 -0.00000 -0.00017 -0.00012 -0.00029 3.01938 D11 2.93592 0.00000 0.00017 -0.00003 0.00015 2.93607 D12 -0.21130 -0.00000 0.00018 -0.00004 0.00014 -0.21116 D13 -0.07547 0.00000 0.00002 0.00001 0.00003 -0.07544 D14 3.06050 -0.00000 0.00002 -0.00001 0.00001 3.06051 D15 -3.02666 -0.00000 0.00001 -0.00004 -0.00003 -3.02669 D16 0.07085 -0.00000 0.00001 -0.00003 -0.00002 0.07083 D17 0.12040 0.00000 0.00001 -0.00003 -0.00002 0.12038 D18 -3.06527 0.00000 0.00000 -0.00001 -0.00001 -3.06528 D19 2.98258 -0.00000 0.00001 0.00003 0.00004 2.98262 D20 -1.29404 -0.00000 -0.00003 0.00009 0.00007 -1.29397 D21 0.64763 0.00000 -0.00004 0.00012 0.00009 0.64772 D22 -0.16460 -0.00000 0.00001 0.00001 0.00002 -0.16458 D23 1.84196 -0.00000 -0.00002 0.00008 0.00005 1.84201 D24 -2.49955 0.00000 -0.00003 0.00011 0.00007 -2.49948 D25 -0.01090 0.00000 -0.00003 0.00002 -0.00001 -0.01090 D26 3.11547 0.00000 -0.00001 0.00002 0.00001 3.11548 D27 -3.10822 0.00000 -0.00002 0.00001 -0.00002 -3.10824 D28 0.01814 0.00000 -0.00000 0.00001 0.00000 0.01815 D29 -0.05127 -0.00000 0.00003 0.00000 0.00003 -0.05124 D30 3.10620 -0.00000 0.00001 -0.00000 0.00001 3.10621 D31 3.10557 0.00000 0.00001 0.00000 0.00001 3.10558 D32 -0.02014 -0.00000 -0.00001 -0.00000 -0.00001 -0.02015 D33 -0.00280 -0.00000 -0.00001 -0.00002 -0.00002 -0.00283 D34 -3.11244 -0.00000 -0.00003 -0.00002 -0.00005 -3.11249 D35 3.12265 -0.00000 0.00001 -0.00001 -0.00000 3.12264 D36 0.01301 -0.00000 -0.00001 -0.00001 -0.00003 0.01298 D37 0.10736 0.00000 -0.00001 0.00001 -0.00000 0.10736 D38 -1.90945 -0.00001 0.00004 -0.00011 -0.00007 -1.90952 D39 2.42722 -0.00000 0.00005 -0.00008 -0.00004 2.42718 D40 -3.06449 0.00000 0.00001 0.00001 0.00002 -3.06447 D41 1.20189 -0.00001 0.00006 -0.00011 -0.00005 1.20184 D42 -0.74463 0.00000 0.00007 -0.00008 -0.00001 -0.74465 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-7.865168D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144284 -0.163110 0.015573 2 6 0 -0.127087 -0.099581 1.488680 3 7 0 0.981232 0.442403 2.248733 4 6 0 1.086691 0.621839 3.573939 5 6 0 2.337875 0.931353 4.132301 6 6 0 2.490508 0.984926 5.496407 7 6 0 1.419231 0.750309 6.409356 8 6 0 0.181181 0.520279 5.927505 9 6 0 -0.098163 0.507886 4.477109 10 35 0 -1.173774 2.183618 4.161849 11 1 0 -0.778517 -0.280646 4.163357 12 1 0 -0.667395 0.363549 6.581248 13 1 0 1.610098 0.774500 7.473679 14 1 0 3.474506 1.202244 5.896860 15 1 0 3.191397 1.087260 3.483389 16 1 0 1.826032 0.612638 1.713674 17 8 0 -1.128301 -0.454705 2.040884 18 1 0 1.019332 -0.784998 -0.193042 19 1 0 -0.724442 -0.585598 -0.481862 20 1 0 0.339580 0.838228 -0.378667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499240 0.000000 3 N 2.460515 1.449069 0.000000 4 C 3.763808 2.518335 1.341451 0.000000 5 C 4.791361 3.758670 2.372210 1.404645 0.000000 6 C 6.071433 4.908140 3.622102 2.407990 1.373663 7 C 6.583334 5.227473 4.194929 2.857740 2.462045 8 C 5.951414 4.492486 3.765569 2.523794 2.836031 9 C 4.518221 3.049683 2.476902 1.494182 2.496497 10 Br 4.943279 3.668022 3.366881 2.809714 3.728366 11 H 4.250822 2.758812 2.699130 2.154274 3.343921 12 H 6.636586 5.142049 4.636256 3.491051 3.918085 13 H 7.658399 6.293016 5.273123 3.937668 3.423313 14 H 6.895224 5.839373 4.483592 3.381492 2.116360 15 H 4.782685 4.049666 2.612478 2.157453 1.083463 16 H 2.512689 2.091065 1.014374 2.001823 2.492653 17 O 2.409644 1.197277 2.301768 2.900930 4.278967 18 H 1.093606 2.147617 2.733172 4.021675 4.836631 19 H 1.086565 2.115675 3.379684 4.603003 5.741901 20 H 1.093729 2.141085 2.733428 4.028411 4.934642 6 7 8 9 10 6 C 0.000000 7 C 1.426940 0.000000 8 C 2.394731 1.348281 0.000000 9 C 2.822721 2.468771 1.477104 0.000000 10 Br 4.079812 3.718781 2.778515 2.016036 0.000000 11 H 3.750363 3.307186 2.162111 1.087706 2.495761 12 H 3.396372 2.129116 1.082601 2.184549 3.069619 13 H 2.174628 1.081573 2.120633 3.459577 4.550141 14 H 1.084362 2.165884 3.363332 3.906634 5.057654 15 H 2.134000 3.437352 3.918746 3.484875 4.551595 16 H 3.858652 4.715280 4.524427 3.368987 4.178560 17 O 5.206626 5.198608 4.215586 2.814775 3.385455 18 H 6.137329 6.790342 6.314059 4.972992 5.708543 19 H 6.967220 7.339542 6.566819 5.116574 5.425358 20 H 6.258155 6.873910 6.316169 4.886646 4.971579 11 12 13 14 15 11 H 0.000000 12 H 2.504702 0.000000 13 H 4.216284 2.480381 0.000000 14 H 4.826200 4.281020 2.478979 0.000000 15 H 4.253674 5.001075 4.303573 2.432738 0.000000 16 H 3.685455 5.474714 5.766324 4.534771 2.285034 17 O 2.158133 4.636473 6.206855 6.228954 4.808146 18 H 4.739709 7.074970 7.845996 6.860314 4.662549 19 H 4.655532 7.126827 8.401820 7.843191 5.818545 20 H 4.809574 7.048385 7.954723 7.024423 4.807323 16 17 18 19 20 16 H 0.000000 17 O 3.158223 0.000000 18 H 2.497942 3.116383 0.000000 19 H 3.572263 2.558219 1.778742 0.000000 20 H 2.576494 3.111362 1.769571 1.780470 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.775832 0.711572 -0.190599 2 6 0 2.411110 0.359925 0.320868 3 7 0 1.349937 1.096325 -0.335965 4 6 0 0.027611 1.045530 -0.116045 5 6 0 -0.806470 2.019699 -0.689048 6 6 0 -2.140845 2.062340 -0.365665 7 6 0 -2.753251 1.140834 0.535415 8 6 0 -2.015023 0.141136 1.058372 9 6 0 -0.587135 -0.028973 0.720681 10 35 0 -0.539000 -1.689436 -0.421663 11 1 0 0.039790 -0.298106 1.567816 12 1 0 -2.442005 -0.597284 1.725040 13 1 0 -3.802526 1.246538 0.775516 14 1 0 -2.753263 2.841497 -0.805779 15 1 0 -0.384732 2.762686 -1.355379 16 1 0 1.661528 1.819288 -0.975643 17 8 0 2.159977 -0.428194 1.186472 18 1 0 3.981761 1.776543 -0.051300 19 1 0 4.513800 0.128111 0.353091 20 1 0 3.850298 0.489891 -1.259035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431956 0.6886672 0.4781646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.4228197493 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000007 0.000010 -0.000061 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) = -3014.25404859 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0015 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 0.000000681 -0.000001265 0.000002711 2 6 -0.000020191 -0.000011088 -0.000007313 3 7 0.000011557 0.000008790 0.000004734 4 6 0.000009383 -0.000005169 0.000010450 5 6 -0.000002711 -0.000002474 -0.000017600 6 6 -0.000012500 0.000000373 0.000017210 7 6 0.000019272 0.000002385 -0.000002285 8 6 -0.000008425 -0.000003602 -0.000000158 9 6 -0.000000632 0.000021829 -0.000007285 10 35 0.000000184 -0.000010675 0.000004549 11 1 -0.000000268 -0.000002485 -0.000000807 12 1 0.000001213 0.000001318 -0.000000688 13 1 -0.000001600 0.000000292 -0.000000107 14 1 0.000001560 0.000001601 -0.000003937 15 1 -0.000000099 0.000000118 0.000000914 16 1 -0.000000370 -0.000000875 -0.000000517 17 8 0.000004212 0.000001383 -0.000001215 18 1 -0.000000846 0.000000835 -0.000000582 19 1 0.000000451 -0.000000706 0.000001301 20 1 -0.000000872 -0.000000586 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021829 RMS 0.000007095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016380 RMS 0.000003324 Search for a local minimum. Step number 23 out of a maximum of 105 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 6 5 9 10 12 11 13 14 15 16 17 18 19 20 21 22 23 DE= -9.17D-09 DEPred=-7.87D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.06D-03 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 1 1 0 0 -1 -1 1 1 ITU= 0 0 0 Eigenvalues --- 0.00057 0.00655 0.00830 0.01141 0.01304 Eigenvalues --- 0.01602 0.01801 0.02089 0.02580 0.02713 Eigenvalues --- 0.02868 0.03021 0.03728 0.04188 0.07072 Eigenvalues --- 0.07200 0.07320 0.11547 0.13626 0.15039 Eigenvalues --- 0.15722 0.15956 0.16001 0.16005 0.16039 Eigenvalues --- 0.16152 0.16240 0.16291 0.21346 0.21935 Eigenvalues --- 0.22468 0.23200 0.24762 0.25158 0.25993 Eigenvalues --- 0.30485 0.31086 0.32043 0.32159 0.32195 Eigenvalues --- 0.32365 0.33220 0.33263 0.33270 0.33536 Eigenvalues --- 0.34436 0.37706 0.44987 0.49218 0.51884 Eigenvalues --- 0.54962 0.59405 0.80115 1.00291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.71633280D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41299 -0.41299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022344 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83315 -0.00000 -0.00001 -0.00001 -0.00001 2.83314 R2 2.06662 -0.00000 -0.00000 -0.00000 -0.00001 2.06661 R3 2.05331 -0.00000 -0.00000 -0.00000 -0.00000 2.05331 R4 2.06685 -0.00000 0.00000 -0.00000 0.00000 2.06685 R5 2.73834 0.00002 0.00002 0.00003 0.00005 2.73839 R6 2.26253 -0.00001 -0.00000 -0.00000 -0.00001 2.26252 R7 2.53497 0.00000 -0.00001 0.00000 -0.00001 2.53496 R8 1.91689 0.00000 0.00000 -0.00000 0.00000 1.91689 R9 2.65439 -0.00001 -0.00001 -0.00002 -0.00003 2.65436 R10 2.82360 -0.00000 -0.00001 -0.00000 -0.00001 2.82359 R11 2.59585 0.00001 -0.00000 0.00002 0.00001 2.59586 R12 2.04745 -0.00000 0.00000 -0.00000 0.00000 2.04745 R13 2.69653 -0.00001 -0.00000 -0.00002 -0.00002 2.69650 R14 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 R15 2.54788 0.00001 0.00000 0.00001 0.00001 2.54789 R16 2.04388 -0.00000 -0.00000 -0.00000 -0.00000 2.04388 R17 2.79132 0.00000 0.00000 0.00001 0.00001 2.79133 R18 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R19 3.80976 -0.00001 -0.00001 -0.00006 -0.00007 3.80968 R20 2.05547 0.00000 -0.00000 0.00001 0.00001 2.05547 A1 1.93517 0.00000 0.00005 0.00000 0.00005 1.93522 A2 1.89820 -0.00000 0.00000 0.00000 0.00001 1.89821 A3 1.92591 -0.00000 -0.00005 -0.00000 -0.00006 1.92585 A4 1.90847 -0.00000 0.00002 -0.00000 0.00002 1.90849 A5 1.88492 -0.00000 -0.00000 -0.00000 -0.00001 1.88492 A6 1.91105 0.00000 -0.00002 0.00000 -0.00001 1.91104 A7 1.97444 -0.00000 -0.00000 -0.00001 -0.00001 1.97443 A8 2.20430 0.00000 0.00001 0.00001 0.00002 2.20432 A9 2.10438 0.00000 -0.00001 0.00000 -0.00000 2.10438 A10 2.25019 -0.00000 -0.00000 -0.00001 -0.00001 2.25018 A11 2.00765 -0.00000 0.00001 -0.00000 0.00000 2.00765 A12 2.01880 0.00000 0.00000 0.00000 0.00000 2.01880 A13 2.08541 0.00000 0.00000 0.00001 0.00001 2.08542 A14 2.12304 -0.00000 0.00000 -0.00002 -0.00001 2.12302 A15 2.07473 0.00000 -0.00001 0.00001 0.00000 2.07473 A16 2.09707 -0.00000 0.00001 -0.00000 0.00001 2.09707 A17 2.08902 0.00000 -0.00001 0.00001 0.00000 2.08902 A18 2.09626 -0.00000 0.00000 -0.00001 -0.00001 2.09625 A19 2.14780 0.00000 -0.00000 0.00001 0.00001 2.14780 A20 2.06619 -0.00000 -0.00000 -0.00002 -0.00002 2.06616 A21 2.06910 0.00000 0.00000 0.00001 0.00001 2.06912 A22 2.08148 -0.00000 -0.00000 -0.00001 -0.00001 2.08147 A23 2.08682 0.00000 0.00001 0.00002 0.00003 2.08685 A24 2.11477 -0.00000 -0.00000 -0.00001 -0.00001 2.11476 A25 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A26 2.12779 0.00000 -0.00000 0.00000 0.00000 2.12779 A27 2.03029 -0.00000 0.00000 -0.00000 0.00000 2.03029 A28 2.02965 -0.00000 0.00000 -0.00000 0.00000 2.02966 A29 1.83917 0.00001 0.00003 0.00008 0.00011 1.83928 A30 1.95728 -0.00000 -0.00000 -0.00003 -0.00003 1.95724 A31 1.82087 -0.00000 -0.00001 0.00000 -0.00000 1.82087 A32 1.99063 -0.00000 -0.00001 -0.00003 -0.00004 1.99059 A33 1.79646 -0.00000 -0.00000 -0.00001 -0.00001 1.79645 D1 1.03426 -0.00000 -0.00049 0.00001 -0.00048 1.03378 D2 -2.09586 -0.00000 -0.00054 0.00000 -0.00053 -2.09639 D3 3.13328 0.00000 -0.00044 0.00001 -0.00043 3.13285 D4 0.00316 -0.00000 -0.00048 0.00001 -0.00047 0.00268 D5 -1.05338 -0.00000 -0.00048 0.00001 -0.00047 -1.05385 D6 2.09969 -0.00000 -0.00053 0.00001 -0.00052 2.09917 D7 -3.12368 -0.00000 -0.00021 0.00002 -0.00020 -3.12387 D8 -0.11147 -0.00000 -0.00016 -0.00006 -0.00023 -0.11170 D9 0.00718 0.00000 -0.00017 0.00002 -0.00015 0.00703 D10 3.01938 -0.00000 -0.00012 -0.00006 -0.00018 3.01920 D11 2.93607 -0.00000 0.00006 -0.00008 -0.00002 2.93605 D12 -0.21116 -0.00000 0.00006 -0.00009 -0.00003 -0.21119 D13 -0.07544 0.00000 0.00001 0.00000 0.00001 -0.07543 D14 3.06051 -0.00000 0.00001 -0.00001 -0.00000 3.06051 D15 -3.02669 -0.00000 -0.00001 -0.00004 -0.00006 -3.02675 D16 0.07083 -0.00000 -0.00001 -0.00003 -0.00004 0.07079 D17 0.12038 -0.00000 -0.00001 -0.00003 -0.00004 0.12034 D18 -3.06528 0.00000 -0.00000 -0.00002 -0.00003 -3.06531 D19 2.98262 -0.00000 0.00002 0.00003 0.00004 2.98266 D20 -1.29397 -0.00000 0.00003 0.00009 0.00012 -1.29386 D21 0.64772 0.00000 0.00004 0.00011 0.00015 0.64787 D22 -0.16458 -0.00000 0.00001 0.00002 0.00003 -0.16455 D23 1.84201 -0.00000 0.00002 0.00008 0.00010 1.84212 D24 -2.49948 0.00000 0.00003 0.00010 0.00013 -2.49934 D25 -0.01090 0.00000 -0.00000 0.00003 0.00003 -0.01088 D26 3.11548 0.00000 0.00001 0.00002 0.00002 3.11551 D27 -3.10824 0.00000 -0.00001 0.00002 0.00001 -3.10823 D28 0.01815 0.00000 0.00000 0.00001 0.00001 0.01816 D29 -0.05124 -0.00000 0.00001 -0.00001 0.00000 -0.05124 D30 3.10621 -0.00000 0.00000 -0.00001 -0.00000 3.10621 D31 3.10558 0.00000 0.00000 0.00000 0.00001 3.10559 D32 -0.02015 -0.00000 -0.00000 0.00000 -0.00000 -0.02015 D33 -0.00283 -0.00000 -0.00001 -0.00001 -0.00002 -0.00284 D34 -3.11249 -0.00000 -0.00002 -0.00000 -0.00002 -3.11251 D35 3.12264 -0.00000 -0.00000 -0.00001 -0.00001 3.12263 D36 0.01298 -0.00000 -0.00001 -0.00000 -0.00001 0.01296 D37 0.10736 0.00000 -0.00000 0.00000 -0.00000 0.10736 D38 -1.90952 -0.00001 -0.00003 -0.00011 -0.00014 -1.90965 D39 2.42718 -0.00000 -0.00001 -0.00008 -0.00010 2.42708 D40 -3.06447 0.00000 0.00001 -0.00000 0.00001 -3.06447 D41 1.20184 -0.00001 -0.00002 -0.00011 -0.00013 1.20171 D42 -0.74465 -0.00000 -0.00001 -0.00009 -0.00009 -0.74474 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.590042D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4491 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1973 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3415 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0144 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4046 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4942 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3737 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4269 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0844 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3483 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0816 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4771 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0826 -DE/DX = 0.0 ! ! R19 R(9,10) 2.016 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.8769 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7588 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.3465 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.3472 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9982 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.4951 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1273 -DE/DX = 0.0 ! ! A8 A(1,2,17) 126.2972 -DE/DX = 0.0 ! ! A9 A(3,2,17) 120.5723 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.9262 -DE/DX = 0.0 ! ! A11 A(2,3,16) 115.0298 -DE/DX = 0.0 ! ! A12 A(4,3,16) 115.6688 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.4852 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.6411 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.873 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1531 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.6918 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.1067 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.0597 -DE/DX = 0.0 ! ! A20 A(5,6,14) 118.3838 -DE/DX = 0.0 ! ! A21 A(7,6,14) 118.551 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.26 -DE/DX = 0.0 ! ! A23 A(6,7,13) 119.5661 -DE/DX = 0.0 ! ! A24 A(8,7,13) 121.1675 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.736 -DE/DX = 0.0 ! ! A26 A(7,8,12) 121.9134 -DE/DX = 0.0 ! ! A27 A(9,8,12) 116.3271 -DE/DX = 0.0 ! ! A28 A(4,9,8) 116.2906 -DE/DX = 0.0 ! ! A29 A(4,9,10) 105.3766 -DE/DX = 0.0 ! ! A30 A(4,9,11) 112.1439 -DE/DX = 0.0 ! ! A31 A(8,9,10) 104.3281 -DE/DX = 0.0 ! ! A32 A(8,9,11) 114.0548 -DE/DX = 0.0 ! ! A33 A(10,9,11) 102.9296 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 59.2589 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -120.0837 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 179.5235 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 0.1809 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -60.3542 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 120.3032 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.9734 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -6.387 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 0.4112 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 172.9976 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 168.2244 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -12.0986 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -4.3226 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 175.3544 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -173.4165 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 4.0582 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 6.8975 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -175.6278 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 170.8914 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -74.1393 -DE/DX = 0.0 ! ! D21 D(3,4,9,11) 37.1117 -DE/DX = 0.0 ! ! D22 D(5,4,9,8) -9.4297 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 105.5397 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) -143.2094 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -0.6248 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) 178.5039 -DE/DX = 0.0 ! ! D27 D(15,5,6,7) -178.089 -DE/DX = 0.0 ! ! D28 D(15,5,6,14) 1.0397 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -2.936 -DE/DX = 0.0 ! ! D30 D(5,6,7,13) 177.9728 -DE/DX = 0.0 ! ! D31 D(14,6,7,8) 177.9367 -DE/DX = 0.0 ! ! D32 D(14,6,7,13) -1.1545 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.162 -DE/DX = 0.0 ! ! D34 D(6,7,8,12) -178.3327 -DE/DX = 0.0 ! ! D35 D(13,7,8,9) 178.9142 -DE/DX = 0.0 ! ! D36 D(13,7,8,12) 0.7436 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 6.1512 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -109.4074 -DE/DX = 0.0 ! ! D39 D(7,8,9,11) 139.0673 -DE/DX = 0.0 ! ! D40 D(12,8,9,4) -175.5814 -DE/DX = 0.0 ! ! D41 D(12,8,9,10) 68.8601 -DE/DX = 0.0 ! ! D42 D(12,8,9,11) -42.6652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144284 -0.163110 0.015573 2 6 0 -0.127087 -0.099581 1.488680 3 7 0 0.981232 0.442403 2.248733 4 6 0 1.086691 0.621839 3.573939 5 6 0 2.337875 0.931353 4.132301 6 6 0 2.490508 0.984926 5.496407 7 6 0 1.419231 0.750309 6.409356 8 6 0 0.181181 0.520279 5.927505 9 6 0 -0.098163 0.507886 4.477109 10 35 0 -1.173774 2.183618 4.161849 11 1 0 -0.778517 -0.280646 4.163357 12 1 0 -0.667395 0.363549 6.581248 13 1 0 1.610098 0.774500 7.473679 14 1 0 3.474506 1.202244 5.896860 15 1 0 3.191397 1.087260 3.483389 16 1 0 1.826032 0.612638 1.713674 17 8 0 -1.128301 -0.454705 2.040884 18 1 0 1.019332 -0.784998 -0.193042 19 1 0 -0.724442 -0.585598 -0.481862 20 1 0 0.339580 0.838228 -0.378667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499240 0.000000 3 N 2.460515 1.449069 0.000000 4 C 3.763808 2.518335 1.341451 0.000000 5 C 4.791361 3.758670 2.372210 1.404645 0.000000 6 C 6.071433 4.908140 3.622102 2.407990 1.373663 7 C 6.583334 5.227473 4.194929 2.857740 2.462045 8 C 5.951414 4.492486 3.765569 2.523794 2.836031 9 C 4.518221 3.049683 2.476902 1.494182 2.496497 10 Br 4.943279 3.668022 3.366881 2.809714 3.728366 11 H 4.250822 2.758812 2.699130 2.154274 3.343921 12 H 6.636586 5.142049 4.636256 3.491051 3.918085 13 H 7.658399 6.293016 5.273123 3.937668 3.423313 14 H 6.895224 5.839373 4.483592 3.381492 2.116360 15 H 4.782685 4.049666 2.612478 2.157453 1.083463 16 H 2.512689 2.091065 1.014374 2.001823 2.492653 17 O 2.409644 1.197277 2.301768 2.900930 4.278967 18 H 1.093606 2.147617 2.733172 4.021675 4.836631 19 H 1.086565 2.115675 3.379684 4.603003 5.741901 20 H 1.093729 2.141085 2.733428 4.028411 4.934642 6 7 8 9 10 6 C 0.000000 7 C 1.426940 0.000000 8 C 2.394731 1.348281 0.000000 9 C 2.822721 2.468771 1.477104 0.000000 10 Br 4.079812 3.718781 2.778515 2.016036 0.000000 11 H 3.750363 3.307186 2.162111 1.087706 2.495761 12 H 3.396372 2.129116 1.082601 2.184549 3.069619 13 H 2.174628 1.081573 2.120633 3.459577 4.550141 14 H 1.084362 2.165884 3.363332 3.906634 5.057654 15 H 2.134000 3.437352 3.918746 3.484875 4.551595 16 H 3.858652 4.715280 4.524427 3.368987 4.178560 17 O 5.206626 5.198608 4.215586 2.814775 3.385455 18 H 6.137329 6.790342 6.314059 4.972992 5.708543 19 H 6.967220 7.339542 6.566819 5.116574 5.425358 20 H 6.258155 6.873910 6.316169 4.886646 4.971579 11 12 13 14 15 11 H 0.000000 12 H 2.504702 0.000000 13 H 4.216284 2.480381 0.000000 14 H 4.826200 4.281020 2.478979 0.000000 15 H 4.253674 5.001075 4.303573 2.432738 0.000000 16 H 3.685455 5.474714 5.766324 4.534771 2.285034 17 O 2.158133 4.636473 6.206855 6.228954 4.808146 18 H 4.739709 7.074970 7.845996 6.860314 4.662549 19 H 4.655532 7.126827 8.401820 7.843191 5.818545 20 H 4.809574 7.048385 7.954723 7.024423 4.807323 16 17 18 19 20 16 H 0.000000 17 O 3.158223 0.000000 18 H 2.497942 3.116383 0.000000 19 H 3.572263 2.558219 1.778742 0.000000 20 H 2.576494 3.111362 1.769571 1.780470 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.775832 0.711572 -0.190599 2 6 0 2.411110 0.359925 0.320868 3 7 0 1.349937 1.096325 -0.335965 4 6 0 0.027611 1.045530 -0.116045 5 6 0 -0.806470 2.019699 -0.689048 6 6 0 -2.140845 2.062340 -0.365665 7 6 0 -2.753251 1.140834 0.535415 8 6 0 -2.015023 0.141136 1.058372 9 6 0 -0.587135 -0.028973 0.720681 10 35 0 -0.539000 -1.689436 -0.421663 11 1 0 0.039790 -0.298106 1.567816 12 1 0 -2.442005 -0.597284 1.725040 13 1 0 -3.802526 1.246538 0.775516 14 1 0 -2.753263 2.841497 -0.805779 15 1 0 -0.384732 2.762686 -1.355379 16 1 0 1.661528 1.819288 -0.975643 17 8 0 2.159977 -0.428194 1.186472 18 1 0 3.981761 1.776543 -0.051300 19 1 0 4.513800 0.128111 0.353091 20 1 0 3.850298 0.489891 -1.259035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431956 0.6886672 0.4781646 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.97706 -62.63084 -56.45156 -56.44641 -56.44630 Alpha occ. eigenvalues -- -19.28674 -14.56112 -10.46597 -10.45678 -10.41789 Alpha occ. eigenvalues -- -10.39199 -10.37784 -10.36952 -10.35586 -10.32897 Alpha occ. eigenvalues -- -8.84875 -6.68227 -6.66600 -6.66556 -2.79189 Alpha occ. eigenvalues -- -2.78752 -2.78716 -2.77426 -2.77425 -1.24292 Alpha occ. eigenvalues -- -1.15577 -1.05262 -0.98024 -0.95599 -0.91451 Alpha occ. eigenvalues -- -0.88962 -0.82813 -0.81236 -0.76200 -0.73681 Alpha occ. eigenvalues -- -0.68805 -0.66812 -0.64912 -0.63620 -0.63229 Alpha occ. eigenvalues -- -0.61956 -0.59992 -0.59490 -0.56497 -0.55586 Alpha occ. eigenvalues -- -0.54719 -0.54262 -0.52548 -0.50614 -0.45162 Alpha occ. eigenvalues -- -0.44628 -0.43908 -0.42198 Alpha virt. eigenvalues -- -0.30074 -0.20072 -0.18211 -0.15141 -0.14591 Alpha virt. eigenvalues -- -0.11751 -0.10726 -0.09036 -0.08662 -0.08494 Alpha virt. eigenvalues -- -0.07931 -0.07050 -0.06244 -0.05689 -0.05535 Alpha virt. eigenvalues -- -0.05039 -0.04594 -0.03911 -0.03063 -0.02374 Alpha virt. eigenvalues -- -0.02026 -0.01915 -0.01304 -0.00779 -0.00465 Alpha virt. eigenvalues -- 0.00500 0.00865 0.01045 0.01884 0.02149 Alpha virt. eigenvalues -- 0.02939 0.03210 0.03862 0.04043 0.04754 Alpha virt. eigenvalues -- 0.05009 0.06469 0.06812 0.07023 0.07255 Alpha virt. eigenvalues -- 0.07342 0.08172 0.08200 0.09540 0.09823 Alpha virt. eigenvalues -- 0.10386 0.10871 0.11457 0.12030 0.13095 Alpha virt. eigenvalues -- 0.13349 0.13597 0.14735 0.15032 0.15372 Alpha virt. eigenvalues -- 0.16036 0.16529 0.17193 0.17907 0.18592 Alpha virt. eigenvalues -- 0.18700 0.19544 0.20536 0.22070 0.22935 Alpha virt. eigenvalues -- 0.24428 0.26347 0.27029 0.27452 0.28580 Alpha virt. eigenvalues -- 0.28724 0.30337 0.31219 0.31823 0.32090 Alpha virt. eigenvalues -- 0.33488 0.34158 0.34699 0.35962 0.36050 Alpha virt. eigenvalues -- 0.37762 0.38239 0.38759 0.39586 0.40309 Alpha virt. eigenvalues -- 0.40490 0.41393 0.43319 0.43941 0.45086 Alpha virt. eigenvalues -- 0.46102 0.46925 0.48211 0.48626 0.49316 Alpha virt. eigenvalues -- 0.49416 0.50863 0.51188 0.52595 0.52850 Alpha virt. eigenvalues -- 0.54056 0.54946 0.55348 0.57008 0.57724 Alpha virt. eigenvalues -- 0.58413 0.59831 0.60204 0.61625 0.61914 Alpha virt. eigenvalues -- 0.62453 0.63903 0.64362 0.65238 0.66586 Alpha virt. eigenvalues -- 0.67519 0.68714 0.69510 0.70573 0.71276 Alpha virt. eigenvalues -- 0.71594 0.73585 0.77666 0.80175 0.83739 Alpha virt. eigenvalues -- 0.84551 0.85901 0.87364 0.89077 0.91501 Alpha virt. eigenvalues -- 0.93258 0.95108 0.95404 0.96564 0.97406 Alpha virt. eigenvalues -- 0.99250 0.99654 1.00595 1.02337 1.03946 Alpha virt. eigenvalues -- 1.06090 1.07269 1.08129 1.10419 1.11541 Alpha virt. eigenvalues -- 1.12588 1.13864 1.14851 1.15623 1.16944 Alpha virt. eigenvalues -- 1.18032 1.19617 1.22174 1.26442 1.27157 Alpha virt. eigenvalues -- 1.28886 1.30121 1.33730 1.34564 1.35881 Alpha virt. eigenvalues -- 1.36856 1.38719 1.39474 1.42144 1.43335 Alpha virt. eigenvalues -- 1.45862 1.49406 1.51798 1.54954 1.56327 Alpha virt. eigenvalues -- 1.58708 1.64359 1.65824 1.67039 1.70991 Alpha virt. eigenvalues -- 1.71269 1.73118 1.75006 1.76404 1.77043 Alpha virt. eigenvalues -- 1.80186 1.80702 1.81407 1.83264 1.87280 Alpha virt. eigenvalues -- 1.88652 1.89822 1.93741 1.95398 1.97941 Alpha virt. eigenvalues -- 1.99614 2.01287 2.05892 2.07172 2.08516 Alpha virt. eigenvalues -- 2.09827 2.11420 2.14793 2.20185 2.20763 Alpha virt. eigenvalues -- 2.21086 2.24822 2.29128 2.35201 2.37735 Alpha virt. eigenvalues -- 2.41266 2.47082 2.48141 2.50019 2.50292 Alpha virt. eigenvalues -- 2.51663 2.55346 2.58522 2.59053 2.60958 Alpha virt. eigenvalues -- 2.62406 2.65101 2.66403 2.69471 2.70953 Alpha virt. eigenvalues -- 2.71525 2.74226 2.76035 2.77890 2.81832 Alpha virt. eigenvalues -- 2.88031 2.91348 2.94943 2.96665 2.97756 Alpha virt. eigenvalues -- 2.99473 3.01490 3.03072 3.06036 3.07490 Alpha virt. eigenvalues -- 3.08363 3.12254 3.13725 3.15573 3.18946 Alpha virt. eigenvalues -- 3.19679 3.19747 3.21167 3.23288 3.25961 Alpha virt. eigenvalues -- 3.27940 3.28127 3.30419 3.32147 3.32375 Alpha virt. eigenvalues -- 3.35251 3.36830 3.38012 3.39707 3.40166 Alpha virt. eigenvalues -- 3.41994 3.42766 3.44717 3.46178 3.48304 Alpha virt. eigenvalues -- 3.53890 3.55761 3.56256 3.58227 3.58722 Alpha virt. eigenvalues -- 3.60277 3.63500 3.66858 3.68541 3.73563 Alpha virt. eigenvalues -- 3.74468 3.75784 3.77820 3.83455 3.85090 Alpha virt. eigenvalues -- 3.93708 4.04716 4.12019 4.13892 4.21671 Alpha virt. eigenvalues -- 4.28835 4.39850 4.49224 4.60345 4.79637 Alpha virt. eigenvalues -- 4.81685 4.86433 4.93245 4.93423 4.96339 Alpha virt. eigenvalues -- 5.18258 5.26541 5.35866 5.52010 5.94232 Alpha virt. eigenvalues -- 6.09625 6.10501 6.18310 6.20699 6.25355 Alpha virt. eigenvalues -- 6.67487 6.74248 6.77590 6.89933 7.07954 Alpha virt. eigenvalues -- 7.14508 7.45376 7.52377 7.64371 23.51329 Alpha virt. eigenvalues -- 23.71222 23.76213 23.83241 23.84600 23.89792 Alpha virt. eigenvalues -- 23.94282 24.02336 35.50220 47.97583 49.86425 Alpha virt. eigenvalues -- 289.65391 289.71816 289.861761020.81956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.963744 -0.388490 -0.124925 0.063671 0.101667 0.024162 2 C -0.388490 5.285550 0.347189 -0.006092 -0.135803 -0.007065 3 N -0.124925 0.347189 6.613619 0.014791 -0.106620 0.020249 4 C 0.063671 -0.006092 0.014791 8.567067 -1.217145 0.350705 5 C 0.101667 -0.135803 -0.106620 -1.217145 8.733321 -0.075075 6 C 0.024162 -0.007065 0.020249 0.350705 -0.075075 5.498433 7 C 0.002693 -0.022344 0.013346 -0.852066 0.479569 0.173953 8 C -0.072394 -0.095463 -0.010622 0.286947 -1.170335 0.530712 9 C -0.225213 0.169646 0.163723 -1.536294 -0.394339 -1.003181 10 Br -0.005299 0.015022 0.014769 -0.066968 0.045228 0.023499 11 H 0.019028 0.018699 -0.017422 -0.000533 -0.000937 -0.000155 12 H 0.000055 0.000498 0.000373 0.004332 -0.000944 0.018403 13 H -0.000007 -0.000087 0.000197 -0.003465 0.018220 -0.065899 14 H 0.000040 0.000059 -0.000743 0.036972 -0.076136 0.422598 15 H -0.001685 0.004640 0.005101 -0.087592 0.450872 -0.038096 16 H 0.029029 -0.041067 0.357716 -0.100787 0.046105 -0.001142 17 O 0.049631 0.373342 -0.033379 -0.103438 -0.025982 0.008519 18 H 0.344355 0.015370 0.004837 0.002105 -0.008693 -0.000862 19 H 0.439931 -0.061849 0.001791 -0.000934 0.000553 0.000106 20 H 0.404859 -0.043164 0.014626 -0.006793 0.000198 -0.000411 7 8 9 10 11 12 1 C 0.002693 -0.072394 -0.225213 -0.005299 0.019028 0.000055 2 C -0.022344 -0.095463 0.169646 0.015022 0.018699 0.000498 3 N 0.013346 -0.010622 0.163723 0.014769 -0.017422 0.000373 4 C -0.852066 0.286947 -1.536294 -0.066968 -0.000533 0.004332 5 C 0.479569 -1.170335 -0.394339 0.045228 -0.000937 -0.000944 6 C 0.173953 0.530712 -1.003181 0.023499 -0.000155 0.018403 7 C 5.606720 0.284992 0.095157 0.026739 -0.000902 -0.035001 8 C 0.284992 7.295613 -1.266709 0.092192 -0.075808 0.410525 9 C 0.095157 -1.266709 9.334725 0.033663 0.401446 -0.044626 10 Br 0.026739 0.092192 0.033663 34.755259 -0.036427 -0.002775 11 H -0.000902 -0.075808 0.401446 -0.036427 0.472975 -0.004916 12 H -0.035001 0.410525 -0.044626 -0.002775 -0.004916 0.495298 13 H 0.434884 -0.052718 0.022661 -0.000766 -0.000196 -0.005092 14 H -0.054880 0.017392 0.003725 -0.000641 0.000036 -0.000259 15 H 0.008275 -0.001157 0.004913 0.000035 -0.000230 0.000062 16 H 0.003963 -0.003083 0.006639 0.000443 -0.000470 0.000027 17 O 0.000063 0.032254 0.024806 -0.013518 0.009815 0.000083 18 H -0.000114 0.001442 0.008155 -0.000668 -0.000060 -0.000000 19 H -0.000040 0.000338 0.000070 -0.000266 0.000026 -0.000000 20 H 0.000124 -0.000617 0.000548 0.001068 0.000011 -0.000000 13 14 15 16 17 18 1 C -0.000007 0.000040 -0.001685 0.029029 0.049631 0.344355 2 C -0.000087 0.000059 0.004640 -0.041067 0.373342 0.015370 3 N 0.000197 -0.000743 0.005101 0.357716 -0.033379 0.004837 4 C -0.003465 0.036972 -0.087592 -0.100787 -0.103438 0.002105 5 C 0.018220 -0.076136 0.450872 0.046105 -0.025982 -0.008693 6 C -0.065899 0.422598 -0.038096 -0.001142 0.008519 -0.000862 7 C 0.434884 -0.054880 0.008275 0.003963 0.000063 -0.000114 8 C -0.052718 0.017392 -0.001157 -0.003083 0.032254 0.001442 9 C 0.022661 0.003725 0.004913 0.006639 0.024806 0.008155 10 Br -0.000766 -0.000641 0.000035 0.000443 -0.013518 -0.000668 11 H -0.000196 0.000036 -0.000230 -0.000470 0.009815 -0.000060 12 H -0.005092 -0.000259 0.000062 0.000027 0.000083 -0.000000 13 H 0.513127 -0.003586 -0.000224 -0.000005 0.000011 -0.000000 14 H -0.003586 0.507221 -0.005849 -0.000062 -0.000006 0.000000 15 H -0.000224 -0.005849 0.523728 0.010049 0.000064 0.000005 16 H -0.000005 -0.000062 0.010049 0.405733 0.005847 0.001598 17 O 0.000011 -0.000006 0.000064 0.005847 8.020912 -0.001904 18 H -0.000000 0.000000 0.000005 0.001598 -0.001904 0.508993 19 H -0.000000 0.000000 -0.000000 -0.000443 0.005252 -0.016251 20 H -0.000000 -0.000000 0.000014 -0.000636 -0.000342 -0.028598 19 20 1 C 0.439931 0.404859 2 C -0.061849 -0.043164 3 N 0.001791 0.014626 4 C -0.000934 -0.006793 5 C 0.000553 0.000198 6 C 0.000106 -0.000411 7 C -0.000040 0.000124 8 C 0.000338 -0.000617 9 C 0.000070 0.000548 10 Br -0.000266 0.001068 11 H 0.000026 0.000011 12 H -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000000 -0.000000 15 H -0.000000 0.000014 16 H -0.000443 -0.000636 17 O 0.005252 -0.000342 18 H -0.016251 -0.028598 19 H 0.458552 -0.016244 20 H -0.016244 0.499226 Mulliken charges: 1 1 C -0.624852 2 C 0.571408 3 N -0.278617 4 C 0.655519 5 C -0.663724 6 C 0.120547 7 C -0.165129 8 C -0.203500 9 C 0.200484 10 Br 0.119412 11 H 0.216020 12 H 0.163956 13 H 0.142941 14 H 0.154119 15 H 0.127074 16 H 0.280547 17 O -0.352031 18 H 0.170288 19 H 0.189408 20 H 0.176131 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089025 2 C 0.571408 3 N 0.001931 4 C 0.655519 5 C -0.536651 6 C 0.274665 7 C -0.022188 8 C -0.039544 9 C 0.416503 10 Br 0.119412 17 O -0.352031 Electronic spatial extent (au): = 2319.0728 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2199 Y= 6.4317 Z= -1.2217 Tot= 6.5504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2227 YY= -58.7299 ZZ= -70.8741 XY= 0.7170 XZ= -7.8284 YZ= -4.4768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.3862 YY= -2.1210 ZZ= -14.2652 XY= 0.7170 XZ= -7.8284 YZ= -4.4768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2221 YYY= -27.6068 ZZZ= -10.5919 XYY= -12.3342 XXY= 27.8491 XXZ= -5.8510 XZZ= -6.9328 YZZ= -14.4803 YYZ= -23.6428 XYZ= 4.4861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1284.5897 YYYY= -754.2834 ZZZZ= -263.3063 XXXY= 10.7688 XXXZ= -40.0382 YYYX= 7.0555 YYYZ= -10.4932 ZZZX= -5.9625 ZZZY= 7.8344 XXYY= -356.6045 XXZZ= -323.4380 YYZZ= -168.6854 XXYZ= -8.5839 YYXZ= 13.1346 ZZXY= 19.6045 N-N= 8.804228197493D+02 E-N=-8.921052605532D+03 KE= 3.009642410100D+03 B after Tr= 0.409246 -0.396482 -0.203854 Rot= 0.999565 0.012890 0.020690 -0.016578 Ang= 3.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 Br,9,B9,4,A8,5,D7,0 H,9,B10,4,A9,5,D8,0 H,8,B11,9,A10,4,D9,0 H,7,B12,6,A11,5,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 H,3,B15,4,A14,5,D13,0 O,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.49924033 B2=1.44906895 B3=1.34145071 B4=1.40464501 B5=1.37366345 B6=1.42693985 B7=1.34828056 B8=1.49418234 B9=2.0160364 B10=1.0877064 B11=1.08260062 B12=1.0815728 B13=1.08436231 B14=1.08346306 B15=1.01437369 B16=1.19727688 B17=1.09360564 B18=1.0865646 B19=1.09372885 A1=113.12731235 A2=128.92621907 A3=119.48515977 A4=120.1531483 A5=123.05968878 A6=119.25997945 A7=118.87300721 A8=105.37656726 A9=112.14385976 A10=116.32705103 A11=119.56609818 A12=118.55097678 A13=120.10668908 A14=115.66879512 A15=120.57227711 A16=110.87689085 A17=108.75878054 A18=110.34654984 D1=-178.9734394 D2=168.22435184 D3=-173.41653873 D4=-0.62478032 D5=-2.93595689 D6=6.89746791 D7=105.53968163 D8=-143.20938914 D9=-175.58136486 D10=177.97277667 D11=177.93674773 D12=-178.08899837 D13=-4.32257451 D14=0.41119645 D15=59.25893563 D16=179.52350304 D17=-60.35421259 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H9Br1N1O1(1+)\BESSELM AN\07-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 8H9ONBr(+1) ortho bromination arenium acetanilide\\1,1\C,0.1442837975, -0.1631099454,0.0155728876\C,-0.1270872345,-0.0995810788,1.488679614\N ,0.9812323549,0.4424032719,2.248733216\C,1.0866910812,0.6218389559,3.5 739393495\C,2.3378748964,0.9313533105,4.1323008243\C,2.4905080674,0.98 49262228,5.4964065152\C,1.4192306818,0.7503090633,6.4093560623\C,0.181 1812126,0.520278643,5.9275054836\C,-0.0981632553,0.5078863016,4.477109 2443\Br,-1.1737736781,2.1836177193,4.1618486857\H,-0.7785174581,-0.280 6457175,4.1633567357\H,-0.6673947846,0.363549461,6.5812476744\H,1.6100 983335,0.7744995999,7.4736793611\H,3.474505607,1.2022444189,5.89686034 87\H,3.1913966415,1.0872599642,3.4833894644\H,1.8260315134,0.612638383 9,1.713674003\O,-1.1283014581,-0.4547045333,2.0408836844\H,1.019331762 2,-0.7849976877,-0.1930415559\H,-0.7244420836,-0.5855981422,-0.4818622 365\H,0.3395797311,0.8382277372,-0.3786670574\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-3014.2540486\RMSD=6.058e-09\RMSF=7.095e-06\Dipole=2.49 28926,-0.6206104,-0.2047701\Quadrupole=-1.1212867,-12.4057983,13.52708 5,-1.8507153,0.1552429,2.1000891\PG=C01 [X(C8H9Br1N1O1)]\\@ The archive entry for this job was punched. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 3 hours 27 minutes 49.6 seconds. Elapsed time: 0 days 3 hours 28 minutes 32.8 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 7 19:14:36 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-1704971/147292/Gau-2841162.chk" -------------------------------------------------- C8H9ONBr(+1) ortho bromination arenium acetanilide -------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1442837975,-0.1631099454,0.0155728876 C,0,-0.1270872345,-0.0995810788,1.488679614 N,0,0.9812323549,0.4424032719,2.248733216 C,0,1.0866910812,0.6218389559,3.5739393495 C,0,2.3378748964,0.9313533105,4.1323008243 C,0,2.4905080674,0.9849262228,5.4964065152 C,0,1.4192306818,0.7503090633,6.4093560623 C,0,0.1811812126,0.520278643,5.9275054836 C,0,-0.0981632553,0.5078863016,4.4771092443 Br,0,-1.1737736781,2.1836177193,4.1618486857 H,0,-0.7785174581,-0.2806457175,4.1633567357 H,0,-0.6673947846,0.363549461,6.5812476744 H,0,1.6100983335,0.7744995999,7.4736793611 H,0,3.474505607,1.2022444189,5.8968603487 H,0,3.1913966415,1.0872599642,3.4833894644 H,0,1.8260315134,0.6126383839,1.713674003 O,0,-1.1283014581,-0.4547045333,2.0408836844 H,0,1.0193317622,-0.7849976877,-0.1930415559 H,0,-0.7244420836,-0.5855981422,-0.4818622365 H,0,0.3395797311,0.8382277372,-0.3786670574 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4491 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.1973 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3415 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0144 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4046 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4942 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3737 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4269 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3483 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4771 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(9,10) 2.016 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.8769 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.7588 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.3465 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.3472 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.9982 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.4951 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.1273 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 126.2972 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 120.5723 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.9262 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 115.0298 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 115.6688 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.4852 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 121.6411 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.873 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1531 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 119.6918 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 120.1067 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 123.0597 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 118.3838 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 118.551 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.26 calculate D2E/DX2 analytically ! ! A23 A(6,7,13) 119.5661 calculate D2E/DX2 analytically ! ! A24 A(8,7,13) 121.1675 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.736 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 121.9134 calculate D2E/DX2 analytically ! ! A27 A(9,8,12) 116.3271 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 116.2906 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 105.3766 calculate D2E/DX2 analytically ! ! A30 A(4,9,11) 112.1439 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 104.3281 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 114.0548 calculate D2E/DX2 analytically ! ! A33 A(10,9,11) 102.9296 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 59.2589 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) -120.0837 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 179.5235 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 0.1809 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -60.3542 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 120.3032 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.9734 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -6.387 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 0.4112 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 172.9976 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 168.2244 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -12.0986 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) -4.3226 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) 175.3544 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -173.4165 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) 4.0582 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 6.8975 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) -175.6278 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 170.8914 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -74.1393 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,11) 37.1117 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,8) -9.4297 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) 105.5397 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) -143.2094 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -0.6248 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,14) 178.5039 calculate D2E/DX2 analytically ! ! D27 D(15,5,6,7) -178.089 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,14) 1.0397 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) -2.936 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,13) 177.9728 calculate D2E/DX2 analytically ! ! D31 D(14,6,7,8) 177.9367 calculate D2E/DX2 analytically ! ! D32 D(14,6,7,13) -1.1545 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -0.162 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,12) -178.3327 calculate D2E/DX2 analytically ! ! D35 D(13,7,8,9) 178.9142 calculate D2E/DX2 analytically ! ! D36 D(13,7,8,12) 0.7436 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 6.1512 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) -109.4074 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,11) 139.0673 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,4) -175.5814 calculate D2E/DX2 analytically ! ! D41 D(12,8,9,10) 68.8601 calculate D2E/DX2 analytically ! ! D42 D(12,8,9,11) -42.6652 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 0.144284 -0.163110 0.015573 2 6 0 -0.127087 -0.099581 1.488680 3 7 0 0.981232 0.442403 2.248733 4 6 0 1.086691 0.621839 3.573939 5 6 0 2.337875 0.931353 4.132301 6 6 0 2.490508 0.984926 5.496407 7 6 0 1.419231 0.750309 6.409356 8 6 0 0.181181 0.520279 5.927505 9 6 0 -0.098163 0.507886 4.477109 10 35 0 -1.173774 2.183618 4.161849 11 1 0 -0.778517 -0.280646 4.163357 12 1 0 -0.667395 0.363549 6.581248 13 1 0 1.610098 0.774500 7.473679 14 1 0 3.474506 1.202244 5.896860 15 1 0 3.191397 1.087260 3.483389 16 1 0 1.826032 0.612638 1.713674 17 8 0 -1.128301 -0.454705 2.040884 18 1 0 1.019332 -0.784998 -0.193042 19 1 0 -0.724442 -0.585598 -0.481862 20 1 0 0.339580 0.838228 -0.378667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499240 0.000000 3 N 2.460515 1.449069 0.000000 4 C 3.763808 2.518335 1.341451 0.000000 5 C 4.791361 3.758670 2.372210 1.404645 0.000000 6 C 6.071433 4.908140 3.622102 2.407990 1.373663 7 C 6.583334 5.227473 4.194929 2.857740 2.462045 8 C 5.951414 4.492486 3.765569 2.523794 2.836031 9 C 4.518221 3.049683 2.476902 1.494182 2.496497 10 Br 4.943279 3.668022 3.366881 2.809714 3.728366 11 H 4.250822 2.758812 2.699130 2.154274 3.343921 12 H 6.636586 5.142049 4.636256 3.491051 3.918085 13 H 7.658399 6.293016 5.273123 3.937668 3.423313 14 H 6.895224 5.839373 4.483592 3.381492 2.116360 15 H 4.782685 4.049666 2.612478 2.157453 1.083463 16 H 2.512689 2.091065 1.014374 2.001823 2.492653 17 O 2.409644 1.197277 2.301768 2.900930 4.278967 18 H 1.093606 2.147617 2.733172 4.021675 4.836631 19 H 1.086565 2.115675 3.379684 4.603003 5.741901 20 H 1.093729 2.141085 2.733428 4.028411 4.934642 6 7 8 9 10 6 C 0.000000 7 C 1.426940 0.000000 8 C 2.394731 1.348281 0.000000 9 C 2.822721 2.468771 1.477104 0.000000 10 Br 4.079812 3.718781 2.778515 2.016036 0.000000 11 H 3.750363 3.307186 2.162111 1.087706 2.495761 12 H 3.396372 2.129116 1.082601 2.184549 3.069619 13 H 2.174628 1.081573 2.120633 3.459577 4.550141 14 H 1.084362 2.165884 3.363332 3.906634 5.057654 15 H 2.134000 3.437352 3.918746 3.484875 4.551595 16 H 3.858652 4.715280 4.524427 3.368987 4.178560 17 O 5.206626 5.198608 4.215586 2.814775 3.385455 18 H 6.137329 6.790342 6.314059 4.972992 5.708543 19 H 6.967220 7.339542 6.566819 5.116574 5.425358 20 H 6.258155 6.873910 6.316169 4.886646 4.971579 11 12 13 14 15 11 H 0.000000 12 H 2.504702 0.000000 13 H 4.216284 2.480381 0.000000 14 H 4.826200 4.281020 2.478979 0.000000 15 H 4.253674 5.001075 4.303573 2.432738 0.000000 16 H 3.685455 5.474714 5.766324 4.534771 2.285034 17 O 2.158133 4.636473 6.206855 6.228954 4.808146 18 H 4.739709 7.074970 7.845996 6.860314 4.662549 19 H 4.655532 7.126827 8.401820 7.843191 5.818545 20 H 4.809574 7.048385 7.954723 7.024423 4.807323 16 17 18 19 20 16 H 0.000000 17 O 3.158223 0.000000 18 H 2.497942 3.116383 0.000000 19 H 3.572263 2.558219 1.778742 0.000000 20 H 2.576494 3.111362 1.769571 1.780470 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 3.775832 0.711572 -0.190599 2 6 0 2.411110 0.359925 0.320868 3 7 0 1.349937 1.096325 -0.335965 4 6 0 0.027611 1.045530 -0.116045 5 6 0 -0.806470 2.019699 -0.689048 6 6 0 -2.140845 2.062340 -0.365665 7 6 0 -2.753251 1.140834 0.535415 8 6 0 -2.015023 0.141136 1.058372 9 6 0 -0.587135 -0.028973 0.720681 10 35 0 -0.539000 -1.689436 -0.421663 11 1 0 0.039790 -0.298106 1.567816 12 1 0 -2.442005 -0.597284 1.725040 13 1 0 -3.802526 1.246538 0.775516 14 1 0 -2.753263 2.841497 -0.805779 15 1 0 -0.384732 2.762686 -1.355379 16 1 0 1.661528 1.819288 -0.975643 17 8 0 2.159977 -0.428194 1.186472 18 1 0 3.981761 1.776543 -0.051300 19 1 0 4.513800 0.128111 0.353091 20 1 0 3.850298 0.489891 -1.259035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431956 0.6886672 0.4781646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 880.4228197493 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.30D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147292/Gau-2841162.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) = -3014.25404859 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 377 NBasis= 377 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 377 NOA= 53 NOB= 53 NVA= 324 NVB= 324 **** Warning!!: The largest alpha MO coefficient is 0.12734572D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.73D-14 1.59D-09 XBig12= 2.49D+02 8.77D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.73D-14 1.59D-09 XBig12= 5.17D+01 1.02D+00. 60 vectors produced by pass 2 Test12= 2.73D-14 1.59D-09 XBig12= 8.48D-01 1.09D-01. 60 vectors produced by pass 3 Test12= 2.73D-14 1.59D-09 XBig12= 7.10D-03 8.23D-03. 60 vectors produced by pass 4 Test12= 2.73D-14 1.59D-09 XBig12= 2.38D-05 5.21D-04. 53 vectors produced by pass 5 Test12= 2.73D-14 1.59D-09 XBig12= 4.34D-08 2.09D-05. 26 vectors produced by pass 6 Test12= 2.73D-14 1.59D-09 XBig12= 5.90D-11 6.24D-07. 3 vectors produced by pass 7 Test12= 2.73D-14 1.59D-09 XBig12= 6.65D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.20D-15 Solved reduced A of dimension 382 with 63 vectors. Isotropic polarizability for W= 0.000000 126.21 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.97706 -62.63084 -56.45156 -56.44641 -56.44630 Alpha occ. eigenvalues -- -19.28674 -14.56112 -10.46597 -10.45678 -10.41789 Alpha occ. eigenvalues -- -10.39199 -10.37784 -10.36952 -10.35586 -10.32897 Alpha occ. eigenvalues -- -8.84875 -6.68227 -6.66600 -6.66556 -2.79189 Alpha occ. eigenvalues -- -2.78752 -2.78716 -2.77426 -2.77425 -1.24292 Alpha occ. eigenvalues -- -1.15577 -1.05262 -0.98024 -0.95599 -0.91451 Alpha occ. eigenvalues -- -0.88962 -0.82813 -0.81236 -0.76200 -0.73681 Alpha occ. eigenvalues -- -0.68805 -0.66812 -0.64912 -0.63620 -0.63229 Alpha occ. eigenvalues -- -0.61956 -0.59992 -0.59490 -0.56497 -0.55586 Alpha occ. eigenvalues -- -0.54719 -0.54262 -0.52548 -0.50614 -0.45162 Alpha occ. eigenvalues -- -0.44628 -0.43908 -0.42198 Alpha virt. eigenvalues -- -0.30074 -0.20072 -0.18211 -0.15141 -0.14591 Alpha virt. eigenvalues -- -0.11751 -0.10726 -0.09036 -0.08662 -0.08494 Alpha virt. eigenvalues -- -0.07931 -0.07050 -0.06244 -0.05689 -0.05535 Alpha virt. eigenvalues -- -0.05039 -0.04594 -0.03911 -0.03063 -0.02374 Alpha virt. eigenvalues -- -0.02026 -0.01915 -0.01304 -0.00779 -0.00465 Alpha virt. eigenvalues -- 0.00500 0.00865 0.01045 0.01884 0.02149 Alpha virt. eigenvalues -- 0.02939 0.03210 0.03862 0.04043 0.04754 Alpha virt. eigenvalues -- 0.05009 0.06469 0.06812 0.07023 0.07255 Alpha virt. eigenvalues -- 0.07342 0.08172 0.08200 0.09540 0.09823 Alpha virt. eigenvalues -- 0.10386 0.10871 0.11457 0.12030 0.13095 Alpha virt. eigenvalues -- 0.13349 0.13597 0.14735 0.15032 0.15372 Alpha virt. eigenvalues -- 0.16036 0.16529 0.17193 0.17907 0.18592 Alpha virt. eigenvalues -- 0.18700 0.19544 0.20536 0.22070 0.22935 Alpha virt. eigenvalues -- 0.24428 0.26347 0.27029 0.27452 0.28580 Alpha virt. eigenvalues -- 0.28724 0.30337 0.31219 0.31823 0.32090 Alpha virt. eigenvalues -- 0.33488 0.34158 0.34699 0.35962 0.36050 Alpha virt. eigenvalues -- 0.37762 0.38239 0.38759 0.39586 0.40309 Alpha virt. eigenvalues -- 0.40490 0.41393 0.43319 0.43941 0.45086 Alpha virt. eigenvalues -- 0.46102 0.46925 0.48211 0.48626 0.49316 Alpha virt. eigenvalues -- 0.49416 0.50863 0.51188 0.52595 0.52850 Alpha virt. eigenvalues -- 0.54056 0.54946 0.55348 0.57008 0.57724 Alpha virt. eigenvalues -- 0.58413 0.59831 0.60204 0.61625 0.61914 Alpha virt. eigenvalues -- 0.62453 0.63903 0.64362 0.65238 0.66586 Alpha virt. eigenvalues -- 0.67519 0.68714 0.69510 0.70573 0.71276 Alpha virt. eigenvalues -- 0.71594 0.73585 0.77666 0.80174 0.83739 Alpha virt. eigenvalues -- 0.84551 0.85901 0.87364 0.89077 0.91501 Alpha virt. eigenvalues -- 0.93258 0.95108 0.95404 0.96564 0.97406 Alpha virt. eigenvalues -- 0.99250 0.99654 1.00595 1.02337 1.03946 Alpha virt. eigenvalues -- 1.06090 1.07269 1.08129 1.10419 1.11541 Alpha virt. eigenvalues -- 1.12588 1.13864 1.14851 1.15623 1.16944 Alpha virt. eigenvalues -- 1.18032 1.19617 1.22174 1.26442 1.27157 Alpha virt. eigenvalues -- 1.28886 1.30121 1.33730 1.34564 1.35881 Alpha virt. eigenvalues -- 1.36856 1.38719 1.39474 1.42144 1.43335 Alpha virt. eigenvalues -- 1.45862 1.49406 1.51798 1.54954 1.56327 Alpha virt. eigenvalues -- 1.58708 1.64359 1.65824 1.67039 1.70991 Alpha virt. eigenvalues -- 1.71269 1.73118 1.75006 1.76404 1.77043 Alpha virt. eigenvalues -- 1.80186 1.80702 1.81407 1.83264 1.87280 Alpha virt. eigenvalues -- 1.88652 1.89822 1.93741 1.95398 1.97941 Alpha virt. eigenvalues -- 1.99614 2.01287 2.05892 2.07172 2.08516 Alpha virt. eigenvalues -- 2.09827 2.11420 2.14793 2.20185 2.20763 Alpha virt. eigenvalues -- 2.21086 2.24822 2.29128 2.35201 2.37735 Alpha virt. eigenvalues -- 2.41266 2.47082 2.48141 2.50019 2.50292 Alpha virt. eigenvalues -- 2.51663 2.55346 2.58522 2.59053 2.60958 Alpha virt. eigenvalues -- 2.62406 2.65101 2.66403 2.69471 2.70953 Alpha virt. eigenvalues -- 2.71525 2.74226 2.76035 2.77890 2.81832 Alpha virt. eigenvalues -- 2.88031 2.91348 2.94943 2.96665 2.97756 Alpha virt. eigenvalues -- 2.99473 3.01490 3.03072 3.06036 3.07490 Alpha virt. eigenvalues -- 3.08363 3.12254 3.13725 3.15573 3.18946 Alpha virt. eigenvalues -- 3.19679 3.19747 3.21167 3.23288 3.25961 Alpha virt. eigenvalues -- 3.27940 3.28127 3.30419 3.32147 3.32375 Alpha virt. eigenvalues -- 3.35251 3.36830 3.38012 3.39707 3.40166 Alpha virt. eigenvalues -- 3.41994 3.42766 3.44717 3.46178 3.48304 Alpha virt. eigenvalues -- 3.53890 3.55761 3.56256 3.58227 3.58722 Alpha virt. eigenvalues -- 3.60277 3.63500 3.66858 3.68541 3.73563 Alpha virt. eigenvalues -- 3.74468 3.75784 3.77820 3.83455 3.85090 Alpha virt. eigenvalues -- 3.93708 4.04716 4.12019 4.13892 4.21671 Alpha virt. eigenvalues -- 4.28835 4.39850 4.49224 4.60345 4.79637 Alpha virt. eigenvalues -- 4.81685 4.86433 4.93245 4.93423 4.96339 Alpha virt. eigenvalues -- 5.18258 5.26541 5.35866 5.52010 5.94232 Alpha virt. eigenvalues -- 6.09625 6.10501 6.18310 6.20699 6.25355 Alpha virt. eigenvalues -- 6.67487 6.74248 6.77590 6.89933 7.07954 Alpha virt. eigenvalues -- 7.14508 7.45376 7.52377 7.64371 23.51329 Alpha virt. eigenvalues -- 23.71222 23.76213 23.83241 23.84600 23.89792 Alpha virt. eigenvalues -- 23.94282 24.02336 35.50220 47.97583 49.86425 Alpha virt. eigenvalues -- 289.65391 289.71816 289.861761020.81956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.963744 -0.388490 -0.124925 0.063671 0.101667 0.024162 2 C -0.388490 5.285551 0.347189 -0.006092 -0.135803 -0.007065 3 N -0.124925 0.347189 6.613620 0.014791 -0.106620 0.020249 4 C 0.063671 -0.006092 0.014791 8.567068 -1.217145 0.350705 5 C 0.101667 -0.135803 -0.106620 -1.217145 8.733321 -0.075076 6 C 0.024162 -0.007065 0.020249 0.350705 -0.075076 5.498433 7 C 0.002693 -0.022344 0.013346 -0.852066 0.479569 0.173953 8 C -0.072394 -0.095463 -0.010622 0.286947 -1.170335 0.530712 9 C -0.225213 0.169646 0.163723 -1.536295 -0.394338 -1.003181 10 Br -0.005299 0.015022 0.014769 -0.066968 0.045228 0.023499 11 H 0.019028 0.018699 -0.017422 -0.000533 -0.000937 -0.000155 12 H 0.000055 0.000498 0.000373 0.004332 -0.000944 0.018403 13 H -0.000007 -0.000087 0.000197 -0.003465 0.018220 -0.065899 14 H 0.000040 0.000059 -0.000743 0.036972 -0.076136 0.422598 15 H -0.001685 0.004640 0.005101 -0.087592 0.450872 -0.038096 16 H 0.029029 -0.041067 0.357716 -0.100787 0.046105 -0.001142 17 O 0.049631 0.373342 -0.033379 -0.103438 -0.025982 0.008519 18 H 0.344355 0.015370 0.004837 0.002105 -0.008693 -0.000862 19 H 0.439931 -0.061849 0.001791 -0.000934 0.000553 0.000106 20 H 0.404859 -0.043164 0.014626 -0.006793 0.000198 -0.000411 7 8 9 10 11 12 1 C 0.002693 -0.072394 -0.225213 -0.005299 0.019028 0.000055 2 C -0.022344 -0.095463 0.169646 0.015022 0.018699 0.000498 3 N 0.013346 -0.010622 0.163723 0.014769 -0.017422 0.000373 4 C -0.852066 0.286947 -1.536295 -0.066968 -0.000533 0.004332 5 C 0.479569 -1.170335 -0.394338 0.045228 -0.000937 -0.000944 6 C 0.173953 0.530712 -1.003181 0.023499 -0.000155 0.018403 7 C 5.606720 0.284992 0.095157 0.026739 -0.000902 -0.035001 8 C 0.284992 7.295613 -1.266709 0.092192 -0.075808 0.410525 9 C 0.095157 -1.266709 9.334726 0.033663 0.401446 -0.044626 10 Br 0.026739 0.092192 0.033663 34.755259 -0.036427 -0.002775 11 H -0.000902 -0.075808 0.401446 -0.036427 0.472975 -0.004916 12 H -0.035001 0.410525 -0.044626 -0.002775 -0.004916 0.495298 13 H 0.434884 -0.052718 0.022661 -0.000766 -0.000196 -0.005092 14 H -0.054880 0.017392 0.003725 -0.000641 0.000036 -0.000259 15 H 0.008275 -0.001157 0.004913 0.000035 -0.000230 0.000062 16 H 0.003963 -0.003083 0.006639 0.000443 -0.000470 0.000027 17 O 0.000063 0.032254 0.024806 -0.013518 0.009815 0.000083 18 H -0.000114 0.001442 0.008155 -0.000668 -0.000060 -0.000000 19 H -0.000040 0.000338 0.000070 -0.000266 0.000026 -0.000000 20 H 0.000124 -0.000617 0.000548 0.001068 0.000011 -0.000000 13 14 15 16 17 18 1 C -0.000007 0.000040 -0.001685 0.029029 0.049631 0.344355 2 C -0.000087 0.000059 0.004640 -0.041067 0.373342 0.015370 3 N 0.000197 -0.000743 0.005101 0.357716 -0.033379 0.004837 4 C -0.003465 0.036972 -0.087592 -0.100787 -0.103438 0.002105 5 C 0.018220 -0.076136 0.450872 0.046105 -0.025982 -0.008693 6 C -0.065899 0.422598 -0.038096 -0.001142 0.008519 -0.000862 7 C 0.434884 -0.054880 0.008275 0.003963 0.000063 -0.000114 8 C -0.052718 0.017392 -0.001157 -0.003083 0.032254 0.001442 9 C 0.022661 0.003725 0.004913 0.006639 0.024806 0.008155 10 Br -0.000766 -0.000641 0.000035 0.000443 -0.013518 -0.000668 11 H -0.000196 0.000036 -0.000230 -0.000470 0.009815 -0.000060 12 H -0.005092 -0.000259 0.000062 0.000027 0.000083 -0.000000 13 H 0.513127 -0.003586 -0.000224 -0.000005 0.000011 -0.000000 14 H -0.003586 0.507221 -0.005849 -0.000062 -0.000006 0.000000 15 H -0.000224 -0.005849 0.523728 0.010049 0.000064 0.000005 16 H -0.000005 -0.000062 0.010049 0.405733 0.005847 0.001598 17 O 0.000011 -0.000006 0.000064 0.005847 8.020912 -0.001904 18 H -0.000000 0.000000 0.000005 0.001598 -0.001904 0.508993 19 H -0.000000 0.000000 -0.000000 -0.000443 0.005252 -0.016251 20 H -0.000000 -0.000000 0.000014 -0.000636 -0.000342 -0.028598 19 20 1 C 0.439931 0.404859 2 C -0.061849 -0.043164 3 N 0.001791 0.014626 4 C -0.000934 -0.006793 5 C 0.000553 0.000198 6 C 0.000106 -0.000411 7 C -0.000040 0.000124 8 C 0.000338 -0.000617 9 C 0.000070 0.000548 10 Br -0.000266 0.001068 11 H 0.000026 0.000011 12 H -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000000 -0.000000 15 H -0.000000 0.000014 16 H -0.000443 -0.000636 17 O 0.005252 -0.000342 18 H -0.016251 -0.028598 19 H 0.458552 -0.016244 20 H -0.016244 0.499226 Mulliken charges: 1 1 C -0.624852 2 C 0.571408 3 N -0.278617 4 C 0.655518 5 C -0.663724 6 C 0.120547 7 C -0.165129 8 C -0.203500 9 C 0.200484 10 Br 0.119412 11 H 0.216020 12 H 0.163956 13 H 0.142941 14 H 0.154119 15 H 0.127074 16 H 0.280548 17 O -0.352031 18 H 0.170288 19 H 0.189408 20 H 0.176131 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089025 2 C 0.571408 3 N 0.001930 4 C 0.655518 5 C -0.536651 6 C 0.274666 7 C -0.022188 8 C -0.039544 9 C 0.416503 10 Br 0.119412 17 O -0.352031 APT charges: 1 1 C -0.143034 2 C 1.191960 3 N -1.018399 4 C 0.835096 5 C -0.508246 6 C 0.509171 7 C -0.186581 8 C 0.076004 9 C -0.028130 10 Br -0.007258 11 H 0.146948 12 H 0.095758 13 H 0.099270 14 H 0.096788 15 H 0.078535 16 H 0.213652 17 O -0.623755 18 H 0.056155 19 H 0.066641 20 H 0.049425 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029188 2 C 1.191960 3 N -0.804747 4 C 0.835096 5 C -0.429711 6 C 0.605959 7 C -0.087312 8 C 0.171762 9 C 0.118817 10 Br -0.007258 17 O -0.623755 Electronic spatial extent (au): = 2319.0728 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2199 Y= 6.4317 Z= -1.2217 Tot= 6.5504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2227 YY= -58.7299 ZZ= -70.8740 XY= 0.7170 XZ= -7.8284 YZ= -4.4768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.3862 YY= -2.1210 ZZ= -14.2652 XY= 0.7170 XZ= -7.8284 YZ= -4.4768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2221 YYY= -27.6068 ZZZ= -10.5919 XYY= -12.3342 XXY= 27.8491 XXZ= -5.8509 XZZ= -6.9328 YZZ= -14.4803 YYZ= -23.6429 XYZ= 4.4861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1284.5895 YYYY= -754.2834 ZZZZ= -263.3063 XXXY= 10.7688 XXXZ= -40.0382 YYYX= 7.0555 YYYZ= -10.4932 ZZZX= -5.9625 ZZZY= 7.8344 XXYY= -356.6045 XXZZ= -323.4380 YYZZ= -168.6854 XXYZ= -8.5840 YYXZ= 13.1346 ZZXY= 19.6045 N-N= 8.804228197493D+02 E-N=-8.921052599184D+03 KE= 3.009642405989D+03 Exact polarizability: 164.906 -9.499 124.204 -7.114 -11.053 89.514 Approx polarizability: 251.808 -18.456 216.106 -12.777 -23.953 158.562 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 --- -4.3195 -2.3091 -0.0048 0.0090 0.0097 4.6353 Low frequencies --- 53.6378 74.0702 97.8855 Diagonal vibrational polarizability: 44.4130907 40.3269581 22.7038940 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 -- 53.6377 74.0690 97.8853 Red. masses -- 3.5060 3.5785 1.4359 Frc consts -- 0.0059 0.0116 0.0081 IR Inten -- 3.0594 4.1807 2.0994 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.26 0.19 0.03 -0.01 -0.01 0.00 -0.05 -0.05 2 6 0.05 0.03 -0.01 0.05 0.07 0.08 0.01 -0.01 0.01 3 7 0.03 -0.02 -0.04 0.02 -0.05 -0.02 0.01 -0.01 0.02 4 6 0.03 -0.04 -0.05 0.03 -0.05 -0.01 0.01 -0.01 0.02 5 6 0.02 -0.07 -0.08 0.00 -0.09 -0.05 -0.01 -0.05 -0.03 6 6 0.04 -0.03 -0.03 0.02 -0.08 -0.00 -0.01 -0.06 -0.04 7 6 0.06 0.02 0.05 0.05 -0.02 0.08 -0.00 -0.04 -0.01 8 6 0.06 0.03 0.06 0.06 -0.01 0.09 0.01 -0.01 0.04 9 6 0.04 -0.01 -0.00 0.04 -0.03 0.02 0.01 0.00 0.04 10 35 -0.08 -0.02 0.00 -0.07 0.01 -0.06 -0.01 0.03 -0.01 11 1 0.08 -0.03 -0.04 0.08 -0.08 -0.02 0.02 -0.01 0.02 12 1 0.08 0.06 0.10 0.09 0.02 0.14 0.02 0.01 0.06 13 1 0.07 0.05 0.09 0.06 0.00 0.12 -0.01 -0.05 -0.02 14 1 0.03 -0.05 -0.04 0.00 -0.10 -0.02 -0.03 -0.10 -0.08 15 1 0.01 -0.10 -0.12 -0.02 -0.13 -0.11 -0.02 -0.06 -0.05 16 1 0.02 -0.01 -0.04 0.01 -0.10 -0.08 0.00 -0.04 -0.02 17 8 0.05 -0.08 -0.11 0.07 0.19 0.20 0.03 0.05 0.07 18 1 -0.03 0.24 0.52 -0.08 0.08 -0.51 0.21 -0.16 0.46 19 1 0.06 0.17 0.09 0.07 0.31 0.28 -0.03 -0.44 -0.42 20 1 0.17 0.58 0.13 0.09 -0.51 0.10 -0.18 0.47 -0.17 4 5 6 A A A Frequencies -- 102.6883 131.9024 192.8093 Red. masses -- 4.5181 5.6012 4.9713 Frc consts -- 0.0281 0.0574 0.1089 IR Inten -- 0.6587 0.3303 4.1006 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.06 -0.09 0.15 -0.04 -0.02 -0.08 2 6 0.03 -0.04 -0.00 -0.12 -0.08 -0.01 0.00 0.06 0.08 3 7 0.02 0.08 0.15 -0.06 -0.11 -0.13 -0.00 0.24 0.27 4 6 0.02 0.01 0.09 -0.06 -0.05 -0.10 -0.03 0.02 0.01 5 6 -0.02 -0.10 -0.05 -0.10 -0.12 -0.16 -0.04 -0.07 -0.16 6 6 -0.05 -0.19 -0.16 -0.05 -0.03 0.02 0.00 0.04 -0.06 7 6 -0.03 -0.12 -0.08 0.04 0.10 0.22 0.05 0.20 0.14 8 6 0.01 -0.00 0.08 0.04 0.07 0.16 -0.01 0.11 0.05 9 6 0.03 0.03 0.12 -0.01 0.02 0.02 -0.04 -0.02 -0.04 10 35 -0.01 0.10 0.01 0.10 0.06 -0.03 0.01 -0.09 -0.03 11 1 0.03 -0.01 0.10 0.05 0.05 -0.02 -0.05 -0.04 -0.05 12 1 0.04 0.04 0.14 0.09 0.12 0.24 -0.04 0.14 0.07 13 1 -0.05 -0.17 -0.15 0.08 0.19 0.37 0.10 0.34 0.29 14 1 -0.09 -0.30 -0.31 -0.08 -0.06 0.01 -0.00 0.01 -0.12 15 1 -0.04 -0.15 -0.11 -0.16 -0.22 -0.32 -0.04 -0.18 -0.28 16 1 0.01 0.09 0.15 -0.03 -0.19 -0.20 0.00 0.32 0.37 17 8 0.04 -0.19 -0.13 -0.19 -0.06 -0.01 0.02 -0.04 -0.01 18 1 -0.10 0.04 -0.40 -0.08 -0.09 0.18 0.06 -0.03 -0.11 19 1 0.06 0.22 0.18 -0.13 -0.09 0.24 -0.00 -0.08 -0.20 20 1 0.07 -0.39 0.05 0.07 -0.09 0.16 -0.21 -0.02 -0.09 7 8 9 A A A Frequencies -- 196.1455 317.0635 334.7016 Red. masses -- 4.4589 3.8628 3.7674 Frc consts -- 0.1011 0.2288 0.2487 IR Inten -- 3.8493 1.4340 1.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.17 0.12 -0.14 0.06 -0.04 0.23 -0.08 0.08 2 6 -0.03 0.08 -0.02 -0.08 -0.03 0.00 0.09 0.07 -0.10 3 7 0.07 0.21 -0.03 -0.03 -0.05 -0.03 0.00 0.01 -0.06 4 6 0.06 0.13 -0.07 0.01 0.07 0.10 -0.01 -0.01 0.11 5 6 -0.04 0.08 0.00 0.08 0.16 0.15 -0.03 -0.01 0.11 6 6 -0.05 -0.08 0.02 0.01 -0.05 -0.16 -0.07 -0.03 -0.05 7 6 0.05 -0.13 0.02 0.05 -0.00 -0.07 -0.13 0.08 0.01 8 6 0.17 -0.05 0.01 0.10 0.16 0.18 -0.14 0.11 0.09 9 6 0.14 0.05 -0.09 0.04 0.03 0.07 -0.11 -0.00 0.09 10 35 -0.04 -0.03 0.01 0.01 -0.06 -0.04 0.01 -0.03 -0.03 11 1 0.21 0.07 -0.13 0.11 -0.05 -0.01 -0.17 -0.08 0.10 12 1 0.27 -0.09 0.03 0.13 0.34 0.41 -0.15 0.19 0.18 13 1 0.05 -0.23 0.05 0.05 -0.02 -0.10 -0.13 0.13 0.00 14 1 -0.14 -0.13 0.04 -0.06 -0.22 -0.35 -0.04 -0.09 -0.22 15 1 -0.13 0.16 0.03 0.14 0.20 0.24 -0.02 -0.03 0.10 16 1 0.10 0.26 0.05 -0.00 -0.08 -0.05 -0.12 0.01 -0.12 17 8 -0.19 0.07 -0.07 -0.09 -0.01 0.03 0.05 0.10 -0.10 18 1 0.28 -0.21 0.12 -0.25 0.08 -0.04 0.38 -0.12 0.12 19 1 -0.10 -0.31 0.20 -0.03 0.14 -0.09 -0.00 -0.21 0.26 20 1 0.15 -0.20 0.13 -0.18 0.08 -0.04 0.44 -0.12 0.10 10 11 12 A A A Frequencies -- 350.4753 462.0657 525.3852 Red. masses -- 6.1832 3.1570 3.3527 Frc consts -- 0.4475 0.3971 0.5452 IR Inten -- 0.4996 1.3262 6.3392 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.05 0.00 0.02 -0.02 -0.00 0.02 -0.02 2 6 0.08 -0.14 0.09 0.01 -0.03 -0.02 0.02 -0.09 -0.03 3 7 -0.01 -0.07 -0.01 0.04 -0.03 -0.03 0.07 -0.01 -0.04 4 6 -0.07 0.16 -0.15 0.05 0.04 0.06 0.08 0.18 0.15 5 6 -0.18 0.20 -0.02 0.05 0.05 0.11 -0.05 -0.03 -0.05 6 6 -0.22 -0.01 -0.03 -0.02 -0.16 -0.12 -0.04 0.02 0.05 7 6 -0.10 -0.02 0.05 0.04 0.11 0.18 -0.03 0.05 0.06 8 6 0.04 0.08 0.03 -0.04 -0.09 -0.12 -0.01 -0.03 -0.11 9 6 -0.01 0.13 -0.19 -0.05 -0.09 -0.17 0.07 0.20 0.19 10 35 0.00 -0.02 -0.00 -0.00 0.03 0.02 -0.01 -0.04 -0.02 11 1 0.10 0.19 -0.24 -0.14 -0.05 -0.08 -0.03 0.06 0.22 12 1 0.20 0.09 0.14 -0.04 -0.20 -0.24 -0.06 -0.26 -0.40 13 1 -0.09 -0.08 0.16 0.08 0.24 0.32 -0.08 -0.10 -0.06 14 1 -0.33 -0.10 -0.04 -0.11 -0.45 -0.51 -0.09 -0.10 -0.13 15 1 -0.30 0.30 0.01 0.00 0.00 0.03 -0.18 -0.26 -0.39 16 1 0.17 -0.10 0.05 0.05 0.07 0.09 0.10 -0.21 -0.25 17 8 0.29 -0.14 0.13 -0.04 0.02 0.01 -0.04 -0.01 0.04 18 1 -0.00 -0.03 0.06 -0.08 0.04 -0.01 -0.21 0.06 0.03 19 1 0.09 -0.01 0.05 0.06 0.08 -0.04 0.11 0.15 -0.04 20 1 0.07 -0.03 0.05 0.00 0.05 -0.03 0.05 0.09 -0.03 13 14 15 A A A Frequencies -- 534.9863 583.4249 607.2087 Red. masses -- 4.1816 2.7158 6.0912 Frc consts -- 0.7051 0.5447 1.3232 IR Inten -- 5.8227 2.6131 2.4628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.09 -0.01 0.01 0.02 0.02 0.01 -0.00 2 6 -0.11 0.02 -0.11 0.01 0.24 0.22 0.00 0.05 0.03 3 7 -0.20 -0.01 0.02 -0.01 -0.08 -0.10 -0.01 -0.01 0.00 4 6 -0.15 0.05 0.11 -0.00 0.01 0.03 -0.03 0.17 -0.04 5 6 -0.02 0.09 -0.04 -0.01 0.00 0.03 0.17 0.21 -0.21 6 6 0.01 0.09 -0.10 -0.03 0.01 -0.02 0.24 -0.14 0.05 7 6 0.22 0.03 0.00 0.01 0.03 0.02 0.06 -0.11 0.06 8 6 0.08 -0.11 -0.06 0.02 -0.01 -0.05 -0.22 -0.21 0.21 9 6 0.06 -0.07 0.10 0.03 0.02 0.04 -0.23 0.14 0.01 10 35 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 11 1 0.12 -0.06 0.06 0.01 -0.02 0.05 -0.11 0.16 -0.08 12 1 -0.10 -0.16 -0.24 -0.02 -0.06 -0.12 -0.18 -0.23 0.22 13 1 0.21 -0.04 -0.01 0.01 -0.02 0.01 0.04 0.19 -0.16 14 1 -0.13 -0.07 -0.17 -0.05 -0.05 -0.10 0.06 -0.21 0.17 15 1 0.10 -0.08 -0.16 -0.01 -0.04 -0.02 0.05 0.24 -0.25 16 1 -0.23 -0.02 -0.02 -0.03 -0.12 -0.15 0.03 -0.20 -0.19 17 8 0.18 0.03 -0.02 0.02 -0.09 -0.07 0.01 -0.01 -0.03 18 1 0.07 -0.11 0.18 0.49 -0.06 -0.27 0.12 -0.01 -0.04 19 1 -0.35 -0.20 0.35 -0.05 -0.26 -0.21 -0.02 -0.05 -0.02 20 1 0.27 -0.09 0.12 -0.53 -0.24 0.03 -0.03 -0.04 0.00 16 17 18 A A A Frequencies -- 655.1536 688.9632 743.0355 Red. masses -- 5.1178 1.1903 3.1803 Frc consts -- 1.2942 0.3329 1.0345 IR Inten -- 82.8863 23.7207 8.8625 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.08 -0.11 0.01 -0.00 0.00 -0.03 -0.01 0.02 2 6 0.15 -0.07 0.08 0.01 -0.01 0.00 0.01 -0.00 0.01 3 7 -0.08 -0.10 0.07 -0.01 -0.04 -0.07 0.01 -0.02 -0.10 4 6 -0.12 0.01 0.04 -0.01 -0.03 -0.04 0.06 0.19 0.23 5 6 -0.10 0.13 -0.08 0.01 0.02 0.01 -0.02 -0.04 -0.07 6 6 -0.09 0.14 -0.08 0.02 0.01 0.01 0.01 0.06 0.07 7 6 0.16 -0.03 -0.03 0.00 0.00 0.01 -0.03 -0.07 -0.09 8 6 0.05 -0.08 0.03 -0.01 0.01 0.04 0.01 0.02 0.04 9 6 -0.01 -0.12 0.05 0.00 0.03 0.04 -0.03 -0.16 -0.16 10 35 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 11 1 0.04 -0.08 0.01 0.06 0.07 0.01 -0.14 -0.32 -0.13 12 1 -0.08 0.01 0.04 -0.07 -0.12 -0.14 0.08 0.26 0.34 13 1 0.17 -0.08 0.05 -0.06 -0.11 -0.18 0.02 0.04 0.06 14 1 -0.24 0.08 0.03 -0.03 -0.10 -0.12 0.03 0.11 0.12 15 1 -0.00 0.07 -0.09 -0.03 -0.11 -0.17 -0.12 -0.34 -0.47 16 1 -0.13 -0.09 0.05 0.04 0.60 0.68 0.03 0.22 0.18 17 8 -0.21 -0.01 0.02 -0.00 0.00 0.01 0.02 -0.00 -0.00 18 1 0.18 0.11 -0.15 0.01 -0.00 -0.01 -0.03 -0.01 -0.01 19 1 0.52 0.18 -0.27 0.02 0.01 -0.01 -0.01 -0.01 -0.01 20 1 0.13 0.10 -0.13 -0.03 0.00 -0.00 -0.09 -0.01 0.02 19 20 21 A A A Frequencies -- 779.9059 786.6205 875.1858 Red. masses -- 4.2036 1.3894 1.4765 Frc consts -- 1.5065 0.5065 0.6663 IR Inten -- 28.9318 90.5453 10.5212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.05 0.01 0.00 -0.01 0.00 0.00 -0.00 2 6 0.06 -0.06 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 7 0.10 0.21 -0.20 -0.02 -0.05 -0.01 -0.01 -0.03 -0.03 4 6 0.08 -0.01 -0.09 -0.01 0.02 0.03 0.01 0.07 0.08 5 6 -0.06 0.07 -0.02 0.00 -0.03 -0.02 -0.02 -0.08 -0.11 6 6 -0.07 0.06 -0.09 -0.01 -0.05 -0.03 -0.01 -0.03 -0.03 7 6 0.05 0.02 -0.01 0.00 -0.02 -0.02 0.00 0.04 0.04 8 6 -0.13 -0.11 0.05 0.00 -0.06 -0.10 0.01 0.04 0.05 9 6 0.03 -0.20 0.19 0.00 0.09 0.05 0.01 -0.02 -0.02 10 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -0.06 -0.15 0.26 -0.09 0.14 0.14 0.05 -0.11 -0.09 12 1 -0.33 0.07 0.13 0.17 0.24 0.33 -0.11 -0.21 -0.30 13 1 0.11 0.20 0.16 0.16 0.36 0.51 -0.08 -0.14 -0.22 14 1 -0.10 0.13 0.07 0.08 0.18 0.25 0.06 0.15 0.19 15 1 -0.02 0.24 0.18 0.06 0.16 0.23 0.14 0.48 0.62 16 1 0.14 0.21 -0.19 -0.00 0.21 0.28 0.01 0.09 0.11 17 8 0.05 -0.04 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 1 -0.31 0.00 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 19 1 0.15 0.10 -0.10 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.25 0.04 0.02 0.02 0.00 -0.00 0.01 0.00 -0.00 22 23 24 A A A Frequencies -- 899.5992 958.1306 992.0005 Red. masses -- 4.2156 4.7634 2.5992 Frc consts -- 2.0101 2.5764 1.5070 IR Inten -- 67.3300 1.0875 99.9297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 -0.01 -0.09 -0.08 0.10 -0.05 -0.11 0.13 2 6 -0.03 0.08 -0.09 0.13 0.01 -0.02 0.17 0.00 -0.02 3 7 0.23 -0.22 0.17 0.10 -0.01 0.00 -0.06 -0.05 0.05 4 6 0.10 -0.01 -0.04 0.02 -0.06 0.05 -0.02 -0.02 0.01 5 6 -0.01 0.11 -0.09 -0.08 -0.14 0.11 0.03 0.09 -0.09 6 6 -0.14 0.10 -0.05 -0.10 0.13 -0.07 0.04 -0.03 0.03 7 6 -0.04 -0.01 0.01 0.25 -0.04 -0.04 -0.09 -0.01 0.07 8 6 -0.05 -0.06 0.05 0.02 -0.08 0.08 0.04 0.05 -0.08 9 6 0.03 -0.09 0.05 -0.24 0.23 -0.11 0.03 -0.06 0.03 10 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.11 -0.13 -0.01 -0.19 0.03 -0.21 -0.10 0.07 0.17 12 1 -0.12 -0.03 0.05 0.04 -0.15 0.01 0.17 0.11 0.06 13 1 -0.02 -0.03 0.15 0.24 -0.19 -0.05 -0.14 -0.18 -0.04 14 1 -0.24 0.10 0.05 -0.17 0.10 -0.02 -0.00 -0.10 -0.02 15 1 -0.06 0.13 -0.11 0.09 -0.19 0.17 0.01 0.16 -0.04 16 1 0.45 -0.18 0.33 -0.07 0.03 -0.03 -0.25 -0.01 0.00 17 8 -0.02 0.08 -0.08 0.02 0.06 -0.07 0.01 0.09 -0.10 18 1 0.13 -0.03 0.04 -0.39 -0.01 0.01 -0.47 -0.01 -0.03 19 1 -0.38 -0.14 0.17 0.17 0.08 -0.10 0.33 0.12 -0.17 20 1 0.07 -0.08 0.03 -0.37 0.04 0.05 -0.48 0.07 0.06 25 26 27 A A A Frequencies -- 1003.1233 1018.0634 1035.7177 Red. masses -- 1.4236 2.0765 1.4448 Frc consts -- 0.8440 1.2680 0.9132 IR Inten -- 12.1060 1.9726 1.2343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.02 0.00 -0.00 0.00 -0.01 -0.00 2 6 0.02 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.01 3 7 -0.03 0.00 0.00 -0.02 0.02 -0.02 -0.00 -0.00 -0.00 4 6 -0.02 -0.01 0.02 -0.00 -0.01 0.03 -0.00 0.00 0.01 5 6 0.03 0.02 0.02 0.06 -0.05 -0.03 0.02 0.04 0.06 6 6 -0.00 0.02 -0.07 -0.01 0.16 -0.06 -0.03 -0.08 -0.13 7 6 -0.09 -0.05 -0.04 -0.10 -0.00 0.10 0.01 0.05 0.08 8 6 -0.01 0.01 0.10 -0.06 -0.15 0.01 -0.01 -0.02 -0.01 9 6 0.06 0.03 -0.02 0.08 0.04 -0.04 0.01 0.00 -0.01 10 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 1 0.29 -0.07 -0.22 0.24 0.10 -0.14 0.03 -0.02 -0.03 12 1 -0.07 -0.41 -0.39 0.31 0.05 0.48 0.05 0.04 0.10 13 1 0.06 0.36 0.46 -0.20 -0.23 -0.15 -0.11 -0.23 -0.31 14 1 0.14 0.22 0.07 0.09 0.05 -0.42 0.19 0.50 0.60 15 1 0.11 -0.15 -0.12 0.40 -0.07 0.15 -0.04 -0.23 -0.28 16 1 -0.09 -0.01 -0.04 -0.05 0.03 -0.03 -0.01 0.00 -0.00 17 8 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 18 1 -0.10 0.00 -0.02 0.01 0.00 -0.01 -0.03 -0.00 0.02 19 1 0.10 0.03 -0.05 0.03 0.01 -0.01 0.01 0.01 0.01 20 1 -0.10 0.02 0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 28 29 30 A A A Frequencies -- 1054.4966 1060.4564 1097.2487 Red. masses -- 1.8813 1.7616 1.1865 Frc consts -- 1.2325 1.1672 0.8417 IR Inten -- 0.2030 4.7945 5.2509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.06 0.01 0.12 0.11 -0.01 -0.00 -0.01 2 6 0.01 -0.02 -0.05 -0.02 -0.14 -0.12 0.02 0.00 0.01 3 7 -0.01 -0.03 0.04 0.00 0.03 0.01 -0.00 -0.01 0.00 4 6 -0.03 0.04 -0.01 0.01 -0.01 0.00 0.01 0.03 0.02 5 6 -0.07 -0.05 0.05 0.01 0.01 -0.01 -0.01 -0.03 0.02 6 6 0.02 -0.05 0.06 -0.00 0.01 -0.02 -0.00 0.01 -0.01 7 6 0.06 0.09 -0.06 -0.01 -0.02 0.02 0.01 -0.01 -0.01 8 6 -0.11 -0.06 0.00 0.02 0.01 0.00 -0.02 0.00 0.06 9 6 0.13 0.01 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.06 10 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 11 1 0.50 0.07 -0.28 -0.13 0.05 0.10 -0.13 0.88 0.39 12 1 -0.26 0.21 0.20 0.06 -0.05 -0.04 -0.06 -0.09 -0.06 13 1 0.02 0.36 -0.34 -0.01 -0.10 0.06 0.01 0.05 -0.04 14 1 -0.00 -0.11 0.01 0.02 0.06 0.04 0.03 0.05 0.01 15 1 -0.24 0.03 0.04 0.05 -0.02 -0.01 0.00 -0.04 0.01 16 1 0.01 -0.05 0.04 0.01 0.01 -0.01 0.00 -0.03 -0.02 17 8 -0.00 0.03 -0.02 0.00 0.02 0.03 -0.00 0.00 -0.01 18 1 0.00 0.02 -0.11 0.52 0.07 -0.34 -0.01 -0.01 0.03 19 1 0.12 -0.02 -0.12 -0.05 -0.27 -0.24 -0.05 -0.01 0.04 20 1 -0.24 -0.04 0.04 -0.49 -0.29 0.14 0.04 -0.00 -0.00 31 32 33 A A A Frequencies -- 1158.8041 1207.6325 1211.1048 Red. masses -- 2.3319 1.1140 1.1949 Frc consts -- 1.8449 0.9572 1.0327 IR Inten -- 438.3958 22.5177 4.3542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.08 -0.06 0.00 -0.00 0.00 0.02 -0.01 0.01 2 6 0.26 -0.08 0.05 -0.01 0.00 -0.00 -0.04 0.01 -0.00 3 7 -0.05 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 4 6 0.04 -0.02 0.00 0.00 0.04 -0.03 0.02 0.01 -0.02 5 6 -0.05 0.01 0.00 -0.02 -0.02 0.02 -0.07 -0.00 0.02 6 6 0.04 0.00 -0.01 0.04 0.01 -0.02 0.03 0.02 -0.02 7 6 -0.00 -0.00 0.01 0.01 -0.03 0.02 -0.01 0.02 -0.01 8 6 -0.02 -0.01 0.00 -0.00 0.00 -0.01 0.03 -0.04 0.04 9 6 0.03 0.03 -0.01 -0.03 -0.01 0.02 -0.00 -0.01 0.01 10 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 -0.15 -0.06 0.12 0.06 -0.08 -0.27 -0.16 0.16 12 1 0.07 -0.05 0.02 -0.32 0.18 -0.02 0.49 -0.31 0.04 13 1 -0.01 0.10 -0.07 0.04 -0.43 0.31 -0.03 0.32 -0.24 14 1 0.13 0.03 -0.08 0.52 0.21 -0.31 0.32 0.14 -0.21 15 1 -0.19 0.09 0.00 -0.33 0.12 -0.01 -0.40 0.15 -0.01 16 1 -0.32 0.07 -0.07 0.05 -0.03 0.02 0.06 -0.03 0.04 17 8 -0.05 0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 18 1 0.21 -0.03 0.19 -0.01 0.00 -0.00 -0.02 0.00 -0.03 19 1 -0.61 -0.22 0.28 0.02 0.01 -0.01 0.09 0.03 -0.04 20 1 0.17 -0.22 0.03 -0.01 0.01 -0.00 -0.02 0.04 -0.01 34 35 36 A A A Frequencies -- 1301.3973 1312.7707 1404.4286 Red. masses -- 2.3146 1.5984 1.2594 Frc consts -- 2.3097 1.6230 1.4636 IR Inten -- 34.3509 13.5845 40.2569 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.13 -0.04 0.05 2 6 -0.08 0.01 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 3 7 -0.09 -0.02 0.03 -0.05 -0.02 0.02 0.01 0.00 -0.00 4 6 0.18 -0.07 -0.00 -0.06 0.13 -0.12 -0.01 -0.00 0.01 5 6 -0.00 0.02 -0.01 -0.01 -0.04 0.04 -0.02 0.01 -0.00 6 6 -0.00 0.04 -0.03 -0.01 -0.02 0.02 0.00 -0.00 0.00 7 6 0.04 -0.04 0.02 0.00 -0.01 0.00 -0.00 -0.01 0.01 8 6 -0.10 0.00 0.04 0.01 -0.01 0.02 0.01 0.00 -0.00 9 6 0.16 0.09 -0.10 0.06 0.00 -0.00 0.00 0.00 -0.00 10 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.52 -0.30 0.26 -0.42 -0.31 0.23 0.00 0.00 -0.00 12 1 -0.37 0.12 0.00 -0.21 0.07 -0.02 -0.04 0.03 -0.01 13 1 0.04 -0.16 0.10 -0.00 0.06 -0.05 -0.01 0.05 -0.04 14 1 -0.20 -0.05 0.08 0.16 0.05 -0.10 0.05 0.02 -0.03 15 1 -0.20 0.13 -0.03 0.52 -0.31 0.11 0.05 -0.02 0.00 16 1 -0.37 0.05 -0.01 0.35 -0.12 0.10 -0.01 0.00 -0.01 17 8 0.01 0.00 -0.00 -0.00 0.03 -0.03 -0.00 0.00 -0.00 18 1 0.01 0.01 -0.08 -0.03 -0.00 0.05 0.48 -0.09 -0.37 19 1 0.09 0.02 -0.04 -0.02 -0.01 0.02 0.30 0.21 -0.27 20 1 0.02 0.08 -0.01 -0.03 -0.05 0.01 0.54 0.31 0.02 37 38 39 A A A Frequencies -- 1425.3192 1453.2544 1464.3887 Red. masses -- 1.6608 2.1186 1.3390 Frc consts -- 1.9879 2.6362 1.6917 IR Inten -- 46.3180 10.9832 18.6615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.01 -0.03 0.02 -0.02 0.04 -0.02 0.02 2 6 0.02 -0.02 0.02 -0.01 -0.00 0.00 0.02 0.01 -0.01 3 7 -0.08 -0.01 0.01 0.06 0.02 -0.03 0.05 0.01 -0.01 4 6 0.04 0.08 -0.06 -0.13 -0.11 0.11 -0.08 -0.03 0.03 5 6 0.05 -0.07 0.04 -0.10 0.07 -0.02 -0.05 0.03 -0.01 6 6 0.03 0.01 -0.01 0.09 -0.02 -0.01 0.03 -0.03 0.01 7 6 0.02 0.09 -0.08 0.03 -0.01 0.00 0.02 0.02 -0.02 8 6 -0.10 0.02 0.02 -0.10 0.05 -0.00 -0.06 0.02 0.01 9 6 0.00 -0.04 0.03 0.09 0.04 -0.05 0.05 0.01 -0.02 10 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.10 -0.01 -0.03 -0.14 -0.08 0.08 -0.09 -0.06 0.06 12 1 0.49 -0.29 0.06 0.14 -0.07 0.01 0.14 -0.08 0.02 13 1 0.06 -0.49 0.36 0.05 -0.20 0.14 0.04 -0.18 0.12 14 1 -0.31 -0.15 0.20 0.09 -0.03 0.00 0.10 -0.01 -0.02 15 1 -0.14 0.01 0.02 0.04 -0.00 -0.00 0.10 -0.04 0.01 16 1 0.16 -0.08 0.05 0.47 -0.09 0.03 0.07 0.00 -0.01 17 8 -0.00 0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.02 0.02 18 1 0.08 -0.02 -0.00 0.10 -0.08 0.45 -0.11 0.08 -0.52 19 1 0.06 0.05 -0.05 0.23 0.19 -0.18 -0.32 -0.19 0.30 20 1 0.08 -0.00 0.01 0.03 -0.44 0.09 -0.13 0.55 -0.12 40 41 42 A A A Frequencies -- 1475.1111 1490.7720 1507.0435 Red. masses -- 1.0533 2.8128 1.6933 Frc consts -- 1.3504 3.6831 2.2658 IR Inten -- 27.2870 621.3243 21.6082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.03 0.03 -0.00 0.01 0.00 0.00 -0.01 2 6 -0.00 -0.02 -0.01 -0.02 -0.02 0.04 -0.04 0.01 -0.01 3 7 -0.01 0.00 0.00 -0.12 0.01 0.00 0.02 -0.03 0.02 4 6 0.02 0.00 -0.00 0.18 -0.02 0.00 0.11 0.01 -0.02 5 6 -0.00 -0.00 0.00 -0.17 0.03 0.02 -0.10 0.07 -0.04 6 6 0.00 0.01 -0.01 0.12 0.04 -0.07 -0.06 -0.08 0.08 7 6 -0.00 -0.01 0.01 0.02 -0.14 0.10 0.06 0.03 -0.04 8 6 0.00 0.00 -0.00 -0.05 0.09 -0.08 -0.07 0.03 -0.01 9 6 -0.01 -0.00 0.00 -0.06 -0.02 0.04 -0.02 -0.03 0.02 10 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.03 0.01 -0.02 0.32 0.15 -0.20 0.12 0.06 -0.05 12 1 -0.01 0.01 -0.01 0.08 0.06 -0.06 0.25 -0.13 0.02 13 1 -0.00 0.03 -0.02 0.00 0.21 -0.15 0.08 -0.12 0.07 14 1 -0.02 -0.00 0.01 -0.12 -0.07 0.10 0.37 0.10 -0.18 15 1 -0.00 -0.00 0.00 0.25 -0.16 0.09 0.53 -0.20 0.04 16 1 0.04 -0.02 -0.00 0.57 -0.20 0.10 -0.50 0.12 -0.07 17 8 0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 -0.01 0.01 18 1 0.45 -0.14 0.17 -0.13 0.05 -0.17 0.04 -0.02 0.13 19 1 0.06 0.52 0.48 -0.09 -0.15 -0.00 0.08 0.07 -0.04 20 1 -0.42 0.21 -0.10 0.04 0.12 -0.02 -0.00 -0.11 0.02 43 44 45 A A A Frequencies -- 1587.2967 1661.6904 1833.6365 Red. masses -- 2.8656 5.0552 9.3691 Frc consts -- 4.2539 8.2241 18.5598 IR Inten -- 126.5944 122.6783 147.9275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.00 -0.00 0.04 0.03 -0.04 2 6 0.03 -0.03 0.04 -0.02 -0.01 0.02 -0.25 -0.43 0.47 3 7 -0.15 0.06 -0.03 -0.03 0.01 -0.00 0.13 0.01 -0.02 4 6 0.09 -0.13 0.08 0.11 -0.07 0.04 -0.09 -0.01 0.02 5 6 0.12 0.05 -0.08 -0.22 0.08 -0.01 0.03 -0.01 -0.00 6 6 -0.21 -0.07 0.11 0.18 -0.04 -0.02 -0.02 -0.01 0.01 7 6 0.04 0.07 -0.07 -0.18 0.27 -0.15 0.00 0.00 -0.00 8 6 0.01 -0.04 0.02 0.24 -0.24 0.11 0.00 0.00 -0.01 9 6 -0.01 0.03 -0.02 -0.06 0.03 -0.02 0.00 0.00 0.00 10 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.07 -0.05 -0.08 0.08 0.01 0.06 0.01 -0.06 12 1 -0.01 -0.03 0.02 -0.41 0.06 0.08 0.02 -0.00 -0.00 13 1 0.05 0.02 -0.03 -0.18 -0.31 0.28 0.00 0.01 -0.00 14 1 0.32 0.17 -0.23 -0.17 -0.22 0.23 0.02 0.01 -0.01 15 1 -0.01 0.14 -0.10 0.25 -0.14 0.06 -0.03 0.02 -0.01 16 1 0.73 -0.21 0.11 0.12 -0.04 0.02 -0.42 0.15 -0.12 17 8 0.00 0.02 -0.03 0.01 0.01 -0.01 0.10 0.28 -0.31 18 1 -0.02 0.01 -0.07 -0.00 0.00 -0.01 0.09 0.02 -0.12 19 1 -0.05 -0.04 0.03 -0.00 -0.01 0.00 -0.14 -0.09 0.11 20 1 0.01 0.06 -0.01 0.00 0.01 -0.00 0.10 0.11 -0.03 46 47 48 A A A Frequencies -- 3034.7586 3091.0955 3116.2588 Red. masses -- 1.0393 1.0999 1.0837 Frc consts -- 5.6393 6.1921 6.2005 IR Inten -- 9.5295 0.2399 40.2305 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.07 -0.06 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.02 -0.06 10 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.56 -0.27 0.78 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 13 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.12 -0.64 -0.09 0.13 0.69 0.08 0.00 0.01 0.00 19 1 -0.22 0.18 -0.17 -0.00 -0.01 -0.01 0.00 -0.00 0.00 20 1 -0.04 0.14 0.65 -0.05 0.13 0.69 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 3161.8517 3177.0047 3188.3753 Red. masses -- 1.1003 1.0894 1.0946 Frc consts -- 6.4809 6.4785 6.5559 IR Inten -- 0.7479 0.4552 1.7747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.02 -0.05 0.04 -0.02 -0.04 0.03 6 6 0.00 0.00 -0.00 -0.03 0.04 -0.02 0.04 -0.05 0.03 7 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 0.02 0.03 -0.03 -0.04 -0.07 0.06 13 1 0.00 -0.00 -0.00 -0.09 0.01 0.02 0.22 -0.02 -0.05 14 1 0.00 -0.00 0.00 0.34 -0.44 0.25 -0.42 0.53 -0.30 15 1 0.00 0.00 -0.00 0.30 0.54 -0.48 0.24 0.42 -0.38 16 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.05 -0.21 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.64 -0.51 0.47 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.02 0.06 0.22 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3198.7015 3212.5966 3548.9899 Red. masses -- 1.0899 1.0983 1.0771 Frc consts -- 6.5700 6.6788 7.9934 IR Inten -- 4.2220 3.3137 78.4566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 0.05 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 7 6 0.04 -0.00 -0.01 -0.07 0.01 0.01 -0.00 0.00 -0.00 8 6 -0.03 -0.05 0.05 -0.01 -0.03 0.03 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 12 1 0.33 0.58 -0.52 0.20 0.35 -0.32 -0.00 0.00 -0.00 13 1 -0.47 0.05 0.11 0.81 -0.08 -0.18 0.00 0.00 0.00 14 1 -0.12 0.15 -0.08 0.08 -0.11 0.06 -0.00 -0.00 -0.00 15 1 0.02 0.04 -0.04 -0.02 -0.03 0.03 -0.00 0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.31 0.71 -0.63 17 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 213.98675 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1730.012208 2620.628879 3774.309753 X 0.999408 -0.028666 -0.019046 Y 0.027773 0.998575 -0.045577 Z 0.020326 0.045021 0.998779 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05007 0.03305 0.02295 Rotational constants (GHZ): 1.04320 0.68867 0.47816 Zero-point vibrational energy 409340.8 (Joules/Mol) 97.83479 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.17 106.57 140.84 147.75 189.78 (Kelvin) 277.41 282.21 456.18 481.56 504.26 664.81 755.91 769.73 839.42 873.64 942.62 991.26 1069.06 1122.11 1131.77 1259.20 1294.32 1378.54 1427.27 1443.27 1464.77 1490.17 1517.19 1525.76 1578.70 1667.26 1737.51 1742.51 1872.42 1888.78 2020.66 2050.72 2090.91 2106.93 2122.36 2144.89 2168.30 2283.77 2390.80 2638.19 4366.34 4447.40 4483.60 4549.20 4571.00 4587.36 4602.22 4622.21 5106.20 Zero-point correction= 0.155910 (Hartree/Particle) Thermal correction to Energy= 0.166776 Thermal correction to Enthalpy= 0.167721 Thermal correction to Gibbs Free Energy= 0.117670 Sum of electronic and zero-point Energies= -3014.098139 Sum of electronic and thermal Energies= -3014.087272 Sum of electronic and thermal Enthalpies= -3014.086328 Sum of electronic and thermal Free Energies= -3014.136378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.654 39.383 105.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.986 Rotational 0.889 2.981 31.215 Vibrational 102.876 33.421 32.139 Vibration 1 0.596 1.976 4.679 Vibration 2 0.599 1.966 4.042 Vibration 3 0.603 1.951 3.496 Vibration 4 0.605 1.947 3.403 Vibration 5 0.612 1.921 2.918 Vibration 6 0.635 1.850 2.201 Vibration 7 0.636 1.845 2.169 Vibration 8 0.704 1.641 1.325 Vibration 9 0.716 1.606 1.237 Vibration 10 0.727 1.574 1.164 Vibration 11 0.820 1.334 0.760 Vibration 12 0.880 1.194 0.598 Vibration 13 0.890 1.173 0.576 Vibration 14 0.940 1.067 0.479 Vibration 15 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.750726D-54 -54.124519 -124.626310 Total V=0 0.388049D+18 17.588886 40.499907 Vib (Bot) 0.412055D-68 -68.385044 -157.462384 Vib (Bot) 1 0.385265D+01 0.585760 1.348761 Vib (Bot) 2 0.278289D+01 0.444495 1.023488 Vib (Bot) 3 0.209746D+01 0.321694 0.740727 Vib (Bot) 4 0.199750D+01 0.300486 0.691894 Vib (Bot) 5 0.154483D+01 0.188882 0.434916 Vib (Bot) 6 0.103695D+01 0.015759 0.036287 Vib (Bot) 7 0.101805D+01 0.007770 0.017891 Vib (Bot) 8 0.593922D+00 -0.226270 -0.521007 Vib (Bot) 9 0.556625D+00 -0.254438 -0.585864 Vib (Bot) 10 0.526263D+00 -0.278797 -0.641953 Vib (Bot) 11 0.367474D+00 -0.434774 -1.001104 Vib (Bot) 12 0.305709D+00 -0.514691 -1.185121 Vib (Bot) 13 0.297549D+00 -0.526441 -1.212175 Vib (Bot) 14 0.260289D+00 -0.584545 -1.345964 Vib (Bot) 15 0.244086D+00 -0.612457 -1.410234 Vib (V=0) 0.212990D+04 3.328360 7.663832 Vib (V=0) 1 0.438496D+01 0.641966 1.478181 Vib (V=0) 2 0.332745D+01 0.522111 1.202205 Vib (V=0) 3 0.265623D+01 0.424266 0.976909 Vib (V=0) 4 0.255912D+01 0.408091 0.939665 Vib (V=0) 5 0.212373D+01 0.327100 0.753176 Vib (V=0) 6 0.165121D+01 0.217801 0.501505 Vib (V=0) 7 0.163421D+01 0.213308 0.491159 Vib (V=0) 8 0.127637D+01 0.105975 0.244017 Vib (V=0) 9 0.124822D+01 0.096291 0.221717 Vib (V=0) 10 0.122592D+01 0.088461 0.203688 Vib (V=0) 11 0.112051D+01 0.049417 0.113787 Vib (V=0) 12 0.108605D+01 0.035851 0.082550 Vib (V=0) 13 0.108184D+01 0.034162 0.078662 Vib (V=0) 14 0.106369D+01 0.026816 0.061747 Vib (V=0) 15 0.105640D+01 0.023827 0.054864 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123037D+09 8.090034 18.627992 Rotational 0.148078D+07 6.170492 14.208082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000686 -0.000001260 0.000002708 2 6 -0.000020339 -0.000011145 -0.000007333 3 7 0.000011562 0.000008802 0.000004696 4 6 0.000009363 -0.000005210 0.000010533 5 6 -0.000002662 -0.000002450 -0.000017599 6 6 -0.000012508 0.000000361 0.000017311 7 6 0.000019269 0.000002394 -0.000002283 8 6 -0.000008449 -0.000003596 -0.000000171 9 6 -0.000000686 0.000021857 -0.000007246 10 35 0.000000197 -0.000010680 0.000004540 11 1 -0.000000266 -0.000002494 -0.000000816 12 1 0.000001238 0.000001324 -0.000000711 13 1 -0.000001598 0.000000294 -0.000000113 14 1 0.000001564 0.000001602 -0.000003940 15 1 -0.000000056 0.000000125 0.000000883 16 1 -0.000000302 -0.000000857 -0.000000562 17 8 0.000004237 0.000001385 -0.000001222 18 1 -0.000000832 0.000000825 -0.000000584 19 1 0.000000444 -0.000000707 0.000001299 20 1 -0.000000865 -0.000000569 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021857 RMS 0.000007111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016504 RMS 0.000003333 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 --- 0.00056 0.00536 0.00667 0.01037 0.01223 Eigenvalues --- 0.01433 0.01831 0.02060 0.02099 0.02391 Eigenvalues --- 0.02633 0.03099 0.03176 0.03680 0.05284 Eigenvalues --- 0.05418 0.05502 0.09327 0.10899 0.11370 Eigenvalues --- 0.11856 0.12382 0.12437 0.12697 0.12837 Eigenvalues --- 0.12946 0.13856 0.14741 0.16767 0.17553 Eigenvalues --- 0.18664 0.20194 0.21235 0.23622 0.26085 Eigenvalues --- 0.29113 0.29709 0.31016 0.33300 0.33401 Eigenvalues --- 0.34023 0.34585 0.35276 0.35695 0.35782 Eigenvalues --- 0.36086 0.36250 0.38567 0.45002 0.46836 Eigenvalues --- 0.47541 0.53745 0.62338 0.88488 Angle between quadratic step and forces= 76.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026478 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83315 -0.00000 0.00000 -0.00001 -0.00001 2.83314 R2 2.06662 -0.00000 0.00000 -0.00001 -0.00001 2.06661 R3 2.05331 -0.00000 0.00000 -0.00000 -0.00000 2.05331 R4 2.06685 -0.00000 0.00000 0.00001 0.00001 2.06685 R5 2.73834 0.00002 0.00000 0.00008 0.00008 2.73843 R6 2.26253 -0.00001 0.00000 -0.00002 -0.00002 2.26251 R7 2.53497 0.00000 0.00000 0.00001 0.00001 2.53498 R8 1.91689 0.00000 0.00000 -0.00000 -0.00000 1.91689 R9 2.65439 -0.00001 0.00000 -0.00004 -0.00004 2.65436 R10 2.82360 -0.00000 0.00000 0.00000 0.00000 2.82360 R11 2.59585 0.00001 0.00000 0.00004 0.00004 2.59589 R12 2.04745 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R13 2.69653 -0.00001 0.00000 -0.00004 -0.00004 2.69648 R14 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R15 2.54788 0.00001 0.00000 0.00002 0.00002 2.54790 R16 2.04388 -0.00000 0.00000 -0.00000 -0.00000 2.04388 R17 2.79132 0.00000 0.00000 0.00001 0.00001 2.79133 R18 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04581 R19 3.80976 -0.00001 0.00000 -0.00015 -0.00015 3.80961 R20 2.05547 0.00000 0.00000 0.00002 0.00002 2.05549 A1 1.93517 0.00000 0.00000 0.00006 0.00006 1.93523 A2 1.89820 -0.00000 0.00000 0.00001 0.00001 1.89821 A3 1.92591 -0.00000 0.00000 -0.00007 -0.00007 1.92584 A4 1.90847 -0.00000 0.00000 0.00002 0.00002 1.90849 A5 1.88492 -0.00000 0.00000 -0.00001 -0.00001 1.88492 A6 1.91105 0.00000 0.00000 -0.00002 -0.00002 1.91103 A7 1.97444 -0.00000 0.00000 -0.00003 -0.00003 1.97441 A8 2.20430 0.00000 0.00000 0.00003 0.00003 2.20433 A9 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A10 2.25019 -0.00000 0.00000 -0.00001 -0.00001 2.25017 A11 2.00765 -0.00000 0.00000 -0.00002 -0.00002 2.00763 A12 2.01880 0.00000 0.00000 0.00001 0.00001 2.01881 A13 2.08541 0.00000 0.00000 0.00002 0.00002 2.08543 A14 2.12304 -0.00000 0.00000 -0.00004 -0.00004 2.12300 A15 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A16 2.09707 -0.00000 0.00000 -0.00001 -0.00001 2.09706 A17 2.08902 0.00000 0.00000 0.00003 0.00003 2.08904 A18 2.09626 -0.00000 0.00000 -0.00001 -0.00001 2.09624 A19 2.14780 0.00000 0.00000 0.00002 0.00002 2.14782 A20 2.06619 -0.00000 0.00000 -0.00005 -0.00005 2.06614 A21 2.06910 0.00000 0.00000 0.00002 0.00002 2.06913 A22 2.08148 -0.00000 0.00000 -0.00001 -0.00001 2.08147 A23 2.08682 0.00000 0.00000 0.00003 0.00003 2.08685 A24 2.11477 -0.00000 0.00000 -0.00002 -0.00002 2.11475 A25 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A26 2.12779 0.00000 0.00000 0.00000 0.00000 2.12779 A27 2.03029 -0.00000 0.00000 -0.00000 -0.00000 2.03029 A28 2.02965 -0.00000 0.00000 -0.00001 -0.00001 2.02965 A29 1.83917 0.00001 0.00000 0.00019 0.00019 1.83936 A30 1.95728 -0.00000 0.00000 -0.00009 -0.00009 1.95719 A31 1.82087 -0.00000 0.00000 0.00002 0.00002 1.82089 A32 1.99063 -0.00000 0.00000 -0.00007 -0.00007 1.99056 A33 1.79646 -0.00000 0.00000 -0.00000 -0.00000 1.79646 D1 1.03426 -0.00000 0.00000 -0.00058 -0.00058 1.03368 D2 -2.09586 -0.00000 0.00000 -0.00064 -0.00064 -2.09649 D3 3.13328 0.00000 0.00000 -0.00051 -0.00051 3.13277 D4 0.00316 -0.00000 0.00000 -0.00056 -0.00056 0.00260 D5 -1.05338 -0.00000 0.00000 -0.00057 -0.00057 -1.05395 D6 2.09969 -0.00000 0.00000 -0.00062 -0.00062 2.09907 D7 -3.12368 -0.00000 0.00000 -0.00007 -0.00007 -3.12375 D8 -0.11147 -0.00000 0.00000 -0.00026 -0.00026 -0.11173 D9 0.00718 0.00000 0.00000 -0.00002 -0.00002 0.00716 D10 3.01938 -0.00000 0.00000 -0.00021 -0.00021 3.01917 D11 2.93607 -0.00000 0.00000 -0.00016 -0.00016 2.93590 D12 -0.21116 -0.00000 0.00000 -0.00019 -0.00019 -0.21135 D13 -0.07544 0.00000 0.00000 0.00003 0.00003 -0.07541 D14 3.06051 -0.00000 0.00000 -0.00000 -0.00000 3.06051 D15 -3.02669 -0.00000 0.00000 -0.00010 -0.00010 -3.02679 D16 0.07083 -0.00000 0.00000 -0.00007 -0.00007 0.07076 D17 0.12038 -0.00000 0.00000 -0.00008 -0.00008 0.12031 D18 -3.06528 0.00000 0.00000 -0.00004 -0.00004 -3.06533 D19 2.98262 -0.00000 0.00000 0.00007 0.00007 2.98269 D20 -1.29397 -0.00000 0.00000 0.00023 0.00023 -1.29375 D21 0.64772 0.00000 0.00000 0.00029 0.00029 0.64801 D22 -0.16458 -0.00000 0.00000 0.00004 0.00004 -0.16454 D23 1.84201 -0.00000 0.00000 0.00020 0.00020 1.84221 D24 -2.49948 0.00000 0.00000 0.00026 0.00026 -2.49922 D25 -0.01090 0.00000 0.00000 0.00007 0.00007 -0.01083 D26 3.11548 0.00000 0.00000 0.00005 0.00005 3.11553 D27 -3.10824 0.00000 0.00000 0.00004 0.00004 -3.10820 D28 0.01815 0.00000 0.00000 0.00002 0.00002 0.01816 D29 -0.05124 -0.00000 0.00000 -0.00003 -0.00003 -0.05127 D30 3.10621 -0.00000 0.00000 -0.00002 -0.00002 3.10619 D31 3.10558 0.00000 0.00000 -0.00001 -0.00001 3.10558 D32 -0.02015 -0.00000 0.00000 -0.00000 -0.00000 -0.02015 D33 -0.00283 -0.00000 0.00000 -0.00001 -0.00001 -0.00283 D34 -3.11249 -0.00000 0.00000 0.00000 0.00000 -3.11249 D35 3.12264 -0.00000 0.00000 -0.00001 -0.00001 3.12263 D36 0.01298 -0.00000 0.00000 0.00000 0.00000 0.01298 D37 0.10736 0.00000 0.00000 -0.00000 -0.00000 0.10735 D38 -1.90952 -0.00001 0.00000 -0.00025 -0.00025 -1.90977 D39 2.42718 -0.00000 0.00000 -0.00023 -0.00023 2.42695 D40 -3.06447 0.00000 0.00000 -0.00001 -0.00001 -3.06449 D41 1.20184 -0.00001 0.00000 -0.00026 -0.00026 1.20157 D42 -0.74465 -0.00000 0.00000 -0.00024 -0.00024 -0.74489 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-6.438608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4491 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1973 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3415 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0144 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4046 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4942 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3737 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4269 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0844 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3483 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0816 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4771 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0826 -DE/DX = 0.0 ! ! R19 R(9,10) 2.016 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.8769 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7588 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.3465 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.3472 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9982 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.4951 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1273 -DE/DX = 0.0 ! ! A8 A(1,2,17) 126.2972 -DE/DX = 0.0 ! ! A9 A(3,2,17) 120.5723 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.9262 -DE/DX = 0.0 ! ! A11 A(2,3,16) 115.0298 -DE/DX = 0.0 ! ! A12 A(4,3,16) 115.6688 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.4852 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.6411 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.873 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1531 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.6918 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.1067 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.0597 -DE/DX = 0.0 ! ! A20 A(5,6,14) 118.3838 -DE/DX = 0.0 ! ! A21 A(7,6,14) 118.551 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.26 -DE/DX = 0.0 ! ! A23 A(6,7,13) 119.5661 -DE/DX = 0.0 ! ! A24 A(8,7,13) 121.1675 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.736 -DE/DX = 0.0 ! ! A26 A(7,8,12) 121.9134 -DE/DX = 0.0 ! ! A27 A(9,8,12) 116.3271 -DE/DX = 0.0 ! ! A28 A(4,9,8) 116.2906 -DE/DX = 0.0 ! ! A29 A(4,9,10) 105.3766 -DE/DX = 0.0 ! ! A30 A(4,9,11) 112.1439 -DE/DX = 0.0 ! ! A31 A(8,9,10) 104.3281 -DE/DX = 0.0 ! ! A32 A(8,9,11) 114.0548 -DE/DX = 0.0 ! ! A33 A(10,9,11) 102.9296 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 59.2589 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -120.0837 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 179.5235 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 0.1809 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -60.3542 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 120.3032 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.9734 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -6.387 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 0.4112 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 172.9976 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 168.2244 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -12.0986 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -4.3226 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 175.3544 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -173.4165 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 4.0582 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 6.8975 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -175.6278 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 170.8914 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -74.1393 -DE/DX = 0.0 ! ! D21 D(3,4,9,11) 37.1117 -DE/DX = 0.0 ! ! D22 D(5,4,9,8) -9.4297 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 105.5397 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) -143.2094 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -0.6248 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) 178.5039 -DE/DX = 0.0 ! ! D27 D(15,5,6,7) -178.089 -DE/DX = 0.0 ! ! D28 D(15,5,6,14) 1.0397 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -2.936 -DE/DX = 0.0 ! ! D30 D(5,6,7,13) 177.9728 -DE/DX = 0.0 ! ! D31 D(14,6,7,8) 177.9367 -DE/DX = 0.0 ! ! D32 D(14,6,7,13) -1.1545 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.162 -DE/DX = 0.0 ! ! D34 D(6,7,8,12) -178.3327 -DE/DX = 0.0 ! ! D35 D(13,7,8,9) 178.9142 -DE/DX = 0.0 ! ! D36 D(13,7,8,12) 0.7436 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 6.1512 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -109.4074 -DE/DX = 0.0 ! ! D39 D(7,8,9,11) 139.0673 -DE/DX = 0.0 ! ! D40 D(12,8,9,4) -175.5814 -DE/DX = 0.0 ! ! D41 D(12,8,9,10) 68.8601 -DE/DX = 0.0 ! ! D42 D(12,8,9,11) -42.6652 -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 0.257713D+01 0.655040D+01 0.218498D+02 x 0.249289D+01 0.633629D+01 0.211356D+02 y -0.620610D+00 -0.157743D+01 -0.526175D+01 z -0.204768D+00 -0.520468D+00 -0.173609D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.126208D+03 0.187020D+02 0.208088D+02 aniso 0.711412D+02 0.105420D+02 0.117296D+02 xx 0.130178D+03 0.192904D+02 0.214634D+02 yx -0.296576D+01 -0.439480D+00 -0.488987D+00 yy 0.874509D+02 0.129589D+02 0.144187D+02 zx 0.135647D+02 0.201007D+01 0.223651D+01 zy 0.114132D+02 0.169126D+01 0.188178D+01 zz 0.160994D+03 0.238568D+02 0.265443D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11095238 -0.21273280 0.33563340 6 -2.76490908 0.44036056 -0.41051831 7 -3.92955216 2.27591321 1.25467773 6 -6.26944723 3.24713245 1.16681580 6 -7.18101496 4.64758749 3.22923657 6 -9.65367084 5.43620492 3.27904360 6 -11.40137688 4.92395401 1.29048321 6 -10.59206755 3.70533835 -0.79558770 6 -7.93804289 2.88977729 -1.08280124 35 -6.52698086 5.19914163 -3.76421619 1 -7.72042756 1.02541846 -1.92050951 1 -11.83563458 3.31953808 -2.37358430 1 -13.34128304 5.54240510 1.46856466 1 -10.31236770 6.47378362 4.91872514 1 -5.94682563 5.03649474 4.81592275 1 -2.89635661 2.73783158 2.80180400 8 -3.91299236 -0.41593028 -2.16200111 1 -0.05421333 -0.99038821 2.24951190 1 0.62332578 -1.60261305 -0.98540727 1 1.08246114 1.47429561 0.29613858 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.257713D+01 0.655040D+01 0.218498D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.257713D+01 0.655040D+01 0.218498D+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 0.126208D+03 0.187020D+02 0.208088D+02 aniso 0.711412D+02 0.105420D+02 0.117296D+02 xx 0.151146D+03 0.223975D+02 0.249205D+02 yx -0.304767D+02 -0.451618D+01 -0.502493D+01 yy 0.998492D+02 0.147961D+02 0.164629D+02 zx -0.601102D+01 -0.890741D+00 -0.991083D+00 zy 0.791958D+01 0.117356D+01 0.130576D+01 zz 0.127628D+03 0.189125D+02 0.210430D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H9Br1N1O1(1+)\BESSELM AN\07-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C8H9ONBr(+1) ortho bromination arenium acetanil ide\\1,1\C,0.1442837975,-0.1631099454,0.0155728876\C,-0.1270872345,-0. 0995810788,1.488679614\N,0.9812323549,0.4424032719,2.248733216\C,1.086 6910812,0.6218389559,3.5739393495\C,2.3378748964,0.9313533105,4.132300 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Elapsed time: 0 days 1 hours 7 minutes 13.0 seconds. File lengths (MBytes): RWF= 276 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 7 20:21:49 2024.