Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401923/Gau-6748.inp" -scrdir="/scratch/webmo-13362/401923/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6749. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------- C2H4Br2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Br 1 B1 C 1 B2 2 A1 Br 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 3 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.95674 B2 1.53435 B3 1.95674 B4 1.11489 B5 1.11489 B6 1.11489 B7 1.11489 A1 110.82154 A2 110.82154 A3 111.94377 A4 111.94377 A5 106.03936 A6 106.03936 D1 180. D2 -61.84187 D3 61.84187 D4 121.69057 D5 -121.69057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9567 estimate D2E/DX2 ! ! R2 R(1,3) 1.5344 estimate D2E/DX2 ! ! R3 R(1,7) 1.1149 estimate D2E/DX2 ! ! R4 R(1,8) 1.1149 estimate D2E/DX2 ! ! R5 R(3,4) 1.9567 estimate D2E/DX2 ! ! R6 R(3,5) 1.1149 estimate D2E/DX2 ! ! R7 R(3,6) 1.1149 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8215 estimate D2E/DX2 ! ! A2 A(2,1,7) 106.0394 estimate D2E/DX2 ! ! A3 A(2,1,8) 106.0394 estimate D2E/DX2 ! ! A4 A(3,1,7) 111.9438 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.9438 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.7252 estimate D2E/DX2 ! ! A7 A(1,3,4) 110.8215 estimate D2E/DX2 ! ! A8 A(1,3,5) 111.9438 estimate D2E/DX2 ! ! A9 A(1,3,6) 111.9438 estimate D2E/DX2 ! ! A10 A(4,3,5) 106.0394 estimate D2E/DX2 ! ! A11 A(4,3,6) 106.0394 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.7252 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -61.8419 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 61.8419 estimate D2E/DX2 ! ! D4 D(7,1,3,4) 61.8419 estimate D2E/DX2 ! ! D5 D(7,1,3,5) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,3,6) -56.3163 estimate D2E/DX2 ! ! D7 D(8,1,3,4) -61.8419 estimate D2E/DX2 ! ! D8 D(8,1,3,5) 56.3163 estimate D2E/DX2 ! ! D9 D(8,1,3,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.956736 3 6 0 1.434146 0.000000 -0.545398 4 35 0 1.434146 0.000000 -2.502134 5 1 0 1.997035 0.911730 -0.237356 6 1 0 1.997035 -0.911730 -0.237356 7 1 0 -0.562888 -0.911730 -0.308042 8 1 0 -0.562888 0.911730 -0.308042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.956736 0.000000 3 C 1.534352 2.883999 0.000000 4 Br 2.883999 4.683833 1.956736 0.000000 5 H 2.208107 3.103778 1.114892 2.505456 0.000000 6 H 2.208107 3.103778 1.114892 2.505456 1.823459 7 H 1.114892 2.505456 2.208107 3.103778 3.143757 8 H 1.114892 2.505456 2.208107 3.103778 2.560899 6 7 8 6 H 0.000000 7 H 2.560899 0.000000 8 H 3.143757 1.823459 0.000000 Stoichiometry C2H4Br2 Framework group C2H[SGH(C2Br2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486520 0.593175 0.000000 2 35 0 -0.486520 2.290823 0.000000 3 6 0 -0.486520 -0.593175 0.000000 4 35 0 0.486520 -2.290823 0.000000 5 1 0 -1.128059 -0.605832 0.911730 6 1 0 -1.128059 -0.605832 -0.911730 7 1 0 1.128059 0.605832 -0.911730 8 1 0 1.128059 0.605832 0.911730 --------------------------------------------------------------------- Rotational constants (GHZ): 28.1225783 0.5774881 0.5701467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of AG symmetry. There are 30 symmetry adapted cartesian basis functions of BG symmetry. There are 30 symmetry adapted cartesian basis functions of AU symmetry. There are 68 symmetry adapted cartesian basis functions of BU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 30 symmetry adapted basis functions of BG symmetry. There are 30 symmetry adapted basis functions of AU symmetry. There are 62 symmetry adapted basis functions of BU symmetry. 184 basis functions, 316 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 413.3768584608 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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= 184 RedAO= T EigKep= 1.72D-04 NBF= 62 30 30 62 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 30 62 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. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AG) (BU) (BU) (BG) (AU) (BU) (AU) (AG) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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) = -5226.93538118 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.82209-482.82209 -62.47655 -62.47655 -56.29638 Alpha occ. eigenvalues -- -56.29638 -56.29246 -56.29246 -56.29234 -56.29234 Alpha occ. eigenvalues -- -10.25494 -10.25472 -8.69533 -8.69532 -6.52652 Alpha occ. eigenvalues -- -6.52652 -6.51387 -6.51387 -6.51351 -6.51351 Alpha occ. eigenvalues -- -2.63678 -2.63674 -2.63323 -2.63319 -2.63291 Alpha occ. eigenvalues -- -2.63291 -2.62287 -2.62285 -2.62285 -2.62285 Alpha occ. eigenvalues -- -0.85420 -0.80411 -0.71587 -0.62911 -0.50228 Alpha occ. eigenvalues -- -0.44422 -0.44192 -0.41322 -0.37297 -0.30177 Alpha occ. eigenvalues -- -0.29655 -0.29359 -0.29202 Alpha virt. eigenvalues -- -0.04458 -0.02331 0.01006 0.01688 0.02533 Alpha virt. eigenvalues -- 0.02918 0.05663 0.05781 0.06081 0.06702 Alpha virt. eigenvalues -- 0.07052 0.07362 0.08041 0.08704 0.10542 Alpha virt. eigenvalues -- 0.12318 0.14233 0.14698 0.15578 0.16343 Alpha virt. eigenvalues -- 0.19445 0.22885 0.27645 0.29927 0.31553 Alpha virt. eigenvalues -- 0.32403 0.32935 0.33252 0.33576 0.34038 Alpha virt. eigenvalues -- 0.35287 0.38495 0.39486 0.39773 0.41175 Alpha virt. eigenvalues -- 0.41179 0.41907 0.44870 0.46996 0.48840 Alpha virt. eigenvalues -- 0.49862 0.51374 0.56790 0.57402 0.60106 Alpha virt. eigenvalues -- 0.62744 0.65533 0.68079 0.72728 0.73651 Alpha virt. eigenvalues -- 0.79098 0.82115 0.84759 0.86854 0.87096 Alpha virt. eigenvalues -- 0.99699 1.02508 1.02852 1.14821 1.18182 Alpha virt. eigenvalues -- 1.23110 1.23137 1.30411 1.58970 1.59253 Alpha virt. eigenvalues -- 1.71226 1.72844 1.76572 1.81488 1.81615 Alpha virt. eigenvalues -- 1.81921 1.83281 1.84981 1.90356 1.91123 Alpha virt. eigenvalues -- 1.91629 1.94061 1.96032 1.96568 1.98411 Alpha virt. eigenvalues -- 2.03171 2.05054 2.08644 2.12690 2.15800 Alpha virt. eigenvalues -- 2.17987 2.21369 2.22830 2.26475 2.27658 Alpha virt. eigenvalues -- 2.37043 2.62402 2.71238 2.75368 2.78324 Alpha virt. eigenvalues -- 2.95721 3.01673 3.09914 3.14986 3.21260 Alpha virt. eigenvalues -- 3.29577 3.39751 3.40069 3.41333 3.48167 Alpha virt. eigenvalues -- 3.48757 3.64734 3.80239 4.08202 4.09196 Alpha virt. eigenvalues -- 4.28101 6.18135 6.19025 6.19138 6.21700 Alpha virt. eigenvalues -- 6.24439 6.25531 6.25651 6.31195 6.32208 Alpha virt. eigenvalues -- 6.33659 6.63927 6.86574 7.55189 7.55330 Alpha virt. eigenvalues -- 7.55500 7.57693 7.70284 7.71826 23.76046 Alpha virt. eigenvalues -- 23.78884 47.90174 48.03469 289.76107 289.76139 Alpha virt. eigenvalues -- 289.76308 289.78665 289.94869 289.967681020.69012 Alpha virt. eigenvalues -- 1020.85515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105694 0.230383 0.242120 -0.031139 -0.040200 -0.040200 2 Br 0.230383 34.918547 -0.031139 -0.000889 0.001081 0.001081 3 C 0.242120 -0.031139 5.105694 0.230383 0.415784 0.415784 4 Br -0.031139 -0.000889 0.230383 34.918547 -0.042909 -0.042909 5 H -0.040200 0.001081 0.415784 -0.042909 0.538097 -0.036250 6 H -0.040200 0.001081 0.415784 -0.042909 -0.036250 0.538097 7 H 0.415784 -0.042909 -0.040200 0.001081 0.006422 -0.007761 8 H 0.415784 -0.042909 -0.040200 0.001081 -0.007761 0.006422 7 8 1 C 0.415784 0.415784 2 Br -0.042909 -0.042909 3 C -0.040200 -0.040200 4 Br 0.001081 0.001081 5 H 0.006422 -0.007761 6 H -0.007761 0.006422 7 H 0.538097 -0.036250 8 H -0.036250 0.538097 Mulliken charges: 1 1 C -0.298226 2 Br -0.033245 3 C -0.298226 4 Br -0.033245 5 H 0.165735 6 H 0.165735 7 H 0.165735 8 H 0.165735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033245 2 Br -0.033245 3 C 0.033245 4 Br -0.033245 Electronic spatial extent (au): = 1547.3596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5274 YY= -56.2215 ZZ= -50.0612 XY= 1.3374 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4093 YY= -4.2848 ZZ= 1.8755 XY= 1.3374 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.9755 YYYY= -1232.9366 ZZZZ= -75.3642 XXXY= 110.5356 XXXZ= 0.0000 YYYX= 78.0756 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.5802 XXZZ= -35.5329 YYZZ= -231.2296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 40.3600 N-N= 4.133768584608D+02 E-N=-1.331518356418D+04 KE= 5.220802043867D+03 Symmetry AG KE= 2.233768964832D+03 Symmetry BG KE= 3.784492123725D+02 Symmetry AU KE= 3.783614844123D+02 Symmetry BU KE= 2.230222382250D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007641421 0.000000000 -0.022359155 2 35 0.001788526 0.000000000 0.006103170 3 6 0.007641421 0.000000000 0.022359155 4 35 -0.001788526 0.000000000 -0.006103170 5 1 -0.009290884 -0.014741522 -0.004012712 6 1 -0.009290884 0.014741522 -0.004012713 7 1 0.009290884 0.014741522 0.004012712 8 1 0.009290884 -0.014741522 0.004012713 ------------------------------------------------------------------- Cartesian Forces: Max 0.022359155 RMS 0.010158085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017859674 RMS 0.007628271 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.05491 0.05491 0.05542 0.05542 Eigenvalues --- 0.15738 0.15738 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22260 0.22260 0.29025 0.32088 Eigenvalues --- 0.32088 0.32088 0.32088 RFO step: Lambda=-5.37933196D-03 EMin= 3.11541916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03157682 RMS(Int)= 0.00013255 Iteration 2 RMS(Cart)= 0.00014900 RMS(Int)= 0.00001457 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001457 ClnCor: largest displacement from symmetrization is 1.14D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69769 0.00611 0.00000 0.03756 0.03756 3.73526 R2 2.89950 -0.01484 0.00000 -0.05018 -0.05018 2.84932 R3 2.10684 -0.01786 0.00000 -0.05474 -0.05474 2.05210 R4 2.10684 -0.01786 0.00000 -0.05474 -0.05474 2.05210 R5 3.69769 0.00611 0.00000 0.03756 0.03756 3.73526 R6 2.10684 -0.01786 0.00000 -0.05474 -0.05474 2.05210 R7 2.10684 -0.01786 0.00000 -0.05474 -0.05474 2.05210 A1 1.93420 -0.00437 0.00000 -0.01868 -0.01871 1.91549 A2 1.85074 0.00225 0.00000 0.01130 0.01127 1.86201 A3 1.85074 0.00225 0.00000 0.01130 0.01127 1.86201 A4 1.95379 -0.00005 0.00000 -0.00168 -0.00169 1.95209 A5 1.95379 -0.00005 0.00000 -0.00168 -0.00169 1.95209 A6 1.91507 0.00018 0.00000 0.00074 0.00074 1.91581 A7 1.93420 -0.00437 0.00000 -0.01868 -0.01871 1.91549 A8 1.95379 -0.00005 0.00000 -0.00168 -0.00169 1.95209 A9 1.95379 -0.00005 0.00000 -0.00168 -0.00169 1.95209 A10 1.85074 0.00225 0.00000 0.01130 0.01127 1.86201 A11 1.85074 0.00225 0.00000 0.01130 0.01127 1.86201 A12 1.91507 0.00018 0.00000 0.00074 0.00074 1.91581 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07934 -0.00008 0.00000 0.00078 0.00078 -1.07856 D3 1.07934 0.00008 0.00000 -0.00078 -0.00078 1.07856 D4 1.07934 0.00008 0.00000 -0.00078 -0.00078 1.07856 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.98290 0.00016 0.00000 -0.00155 -0.00157 -0.98447 D7 -1.07934 -0.00008 0.00000 0.00078 0.00078 -1.07856 D8 0.98290 -0.00016 0.00000 0.00155 0.00157 0.98447 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017860 0.000450 NO RMS Force 0.007628 0.000300 NO Maximum Displacement 0.054473 0.001800 NO RMS Displacement 0.031555 0.001200 NO Predicted change in Energy=-2.739488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008912 0.000000 -0.014107 2 35 0 0.019635 0.000000 1.962478 3 6 0 1.425234 0.000000 -0.531291 4 35 0 1.414512 0.000000 -2.507876 5 1 0 1.968209 0.888272 -0.222451 6 1 0 1.968209 -0.888272 -0.222451 7 1 0 -0.534062 -0.888272 -0.322947 8 1 0 -0.534062 0.888272 -0.322947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.976613 0.000000 3 C 1.507796 2.862620 0.000000 4 Br 2.862620 4.682920 1.976613 0.000000 5 H 2.161314 3.059392 1.085924 2.513717 0.000000 6 H 2.161314 3.059392 1.085924 2.513717 1.776544 7 H 1.085924 2.513717 2.161314 3.059392 3.070435 8 H 1.085924 2.513717 2.161314 3.059392 2.504289 6 7 8 6 H 0.000000 7 H 2.504289 0.000000 8 H 3.070435 1.776544 0.000000 Stoichiometry C2H4Br2 Framework group C2H[SGH(C2Br2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489940 0.572993 0.000000 2 35 0 -0.489940 2.289627 0.000000 3 6 0 -0.489940 -0.572993 0.000000 4 35 0 0.489940 -2.289627 0.000000 5 1 0 -1.114599 -0.570557 0.888272 6 1 0 -1.114599 -0.570557 -0.888272 7 1 0 1.114599 0.570557 -0.888272 8 1 0 1.114599 0.570557 0.888272 --------------------------------------------------------------------- Rotational constants (GHZ): 28.6993251 0.5782086 0.5708624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of AG symmetry. There are 30 symmetry adapted cartesian basis functions of BG symmetry. There are 30 symmetry adapted cartesian basis functions of AU symmetry. There are 68 symmetry adapted cartesian basis functions of BU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 30 symmetry adapted basis functions of BG symmetry. There are 30 symmetry adapted basis functions of AU symmetry. There are 62 symmetry adapted basis functions of BU symmetry. 184 basis functions, 316 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 413.7660451167 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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= 184 RedAO= T EigKep= 1.59D-04 NBF= 62 30 30 62 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 30 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/401923/Gau-6749.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000403 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -5226.93819634 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360717 0.000000000 -0.007500824 2 35 0.000212626 0.000000000 0.000970176 3 6 0.000360717 0.000000000 0.007500824 4 35 -0.000212626 0.000000000 -0.000970176 5 1 0.000405286 0.000168497 -0.001627042 6 1 0.000405286 -0.000168497 -0.001627042 7 1 -0.000405286 -0.000168497 0.001627042 8 1 -0.000405286 0.000168497 0.001627042 ------------------------------------------------------------------- Cartesian Forces: Max 0.007500824 RMS 0.002292356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001620706 RMS 0.000978033 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-03 DEPred=-2.74D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0865D-01 Trust test= 1.03D+00 RLast= 1.36D-01 DXMaxT set to 4.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.05523 0.05528 0.05656 0.05656 Eigenvalues --- 0.15085 0.15738 0.16000 0.16000 0.16000 Eigenvalues --- 0.16344 0.21766 0.22285 0.29143 0.32088 Eigenvalues --- 0.32088 0.32088 0.33291 RFO step: Lambda=-2.89368010D-04 EMin= 3.11541916D-03 Quartic linear search produced a step of 0.02204. Iteration 1 RMS(Cart)= 0.00645382 RMS(Int)= 0.00013794 Iteration 2 RMS(Cart)= 0.00008378 RMS(Int)= 0.00011303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011303 ClnCor: largest displacement from symmetrization is 7.44D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73526 0.00098 0.00083 0.00743 0.00826 3.74351 R2 2.84932 -0.00024 -0.00111 -0.00234 -0.00344 2.84588 R3 2.05210 -0.00013 -0.00121 -0.00206 -0.00326 2.04884 R4 2.05210 -0.00013 -0.00121 -0.00206 -0.00326 2.04884 R5 3.73526 0.00098 0.00083 0.00743 0.00826 3.74351 R6 2.05210 -0.00013 -0.00121 -0.00206 -0.00326 2.04884 R7 2.05210 -0.00013 -0.00121 -0.00206 -0.00326 2.04884 A1 1.91549 -0.00155 -0.00041 -0.01203 -0.01239 1.90309 A2 1.86201 -0.00063 0.00025 -0.01137 -0.01107 1.85093 A3 1.86201 -0.00063 0.00025 -0.01137 -0.01107 1.85093 A4 1.95209 0.00157 -0.00004 0.01240 0.01221 1.96430 A5 1.95209 0.00157 -0.00004 0.01240 0.01221 1.96430 A6 1.91581 -0.00055 0.00002 0.00754 0.00727 1.92307 A7 1.91549 -0.00155 -0.00041 -0.01203 -0.01239 1.90309 A8 1.95209 0.00157 -0.00004 0.01240 0.01221 1.96430 A9 1.95209 0.00157 -0.00004 0.01240 0.01221 1.96430 A10 1.86201 -0.00063 0.00025 -0.01137 -0.01107 1.85093 A11 1.86201 -0.00063 0.00025 -0.01137 -0.01107 1.85093 A12 1.91581 -0.00055 0.00002 0.00754 0.00727 1.92307 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07856 -0.00081 0.00002 -0.01421 -0.01428 -1.09284 D3 1.07856 0.00081 -0.00002 0.01421 0.01428 1.09284 D4 1.07856 0.00081 -0.00002 0.01421 0.01428 1.09284 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.98447 0.00162 -0.00003 0.02843 0.02856 -0.95591 D7 -1.07856 -0.00081 0.00002 -0.01421 -0.01428 -1.09284 D8 0.98447 -0.00162 0.00003 -0.02843 -0.02856 0.95591 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.016074 0.001800 NO RMS Displacement 0.006432 0.001200 NO Predicted change in Energy=-1.495268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006830 0.000000 -0.022613 2 35 0 0.019229 0.000000 1.958331 3 6 0 1.427316 0.000000 -0.522786 4 35 0 1.414918 0.000000 -2.503729 5 1 0 1.972402 0.889120 -0.226423 6 1 0 1.972402 -0.889120 -0.226423 7 1 0 -0.538256 -0.889120 -0.318975 8 1 0 -0.538256 0.889120 -0.318975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.980982 0.000000 3 C 1.505973 2.852832 0.000000 4 Br 2.852832 4.675246 1.980982 0.000000 5 H 2.166921 3.062445 1.084197 2.507477 0.000000 6 H 2.166921 3.062445 1.084197 2.507477 1.778240 7 H 1.084197 2.507477 2.166921 3.062445 3.078003 8 H 1.084197 2.507477 2.166921 3.062445 2.512363 6 7 8 6 H 0.000000 7 H 2.512363 0.000000 8 H 3.078003 1.778240 0.000000 Stoichiometry C2H4Br2 Framework group C2H[SGH(C2Br2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494264 0.568060 0.000000 2 35 0 -0.494264 2.284772 0.000000 3 6 0 -0.494264 -0.568060 0.000000 4 35 0 0.494264 -2.284772 0.000000 5 1 0 -1.114604 -0.579353 0.889120 6 1 0 -1.114604 -0.579353 -0.889120 7 1 0 1.114604 0.579353 -0.889120 8 1 0 1.114604 0.579353 0.889120 --------------------------------------------------------------------- Rotational constants (GHZ): 28.4521817 0.5801780 0.5726905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of AG symmetry. There are 30 symmetry adapted cartesian basis functions of BG symmetry. There are 30 symmetry adapted cartesian basis functions of AU symmetry. There are 68 symmetry adapted cartesian basis functions of BU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 30 symmetry adapted basis functions of BG symmetry. There are 30 symmetry adapted basis functions of AU symmetry. There are 62 symmetry adapted basis functions of BU symmetry. 184 basis functions, 316 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 414.0768439997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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= 184 RedAO= T EigKep= 1.58D-04 NBF= 62 30 30 62 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 30 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/401923/Gau-6749.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001060 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -5226.93836966 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131627 0.000000000 -0.002375197 2 35 -0.000094689 0.000000000 0.001581097 3 6 -0.001131627 0.000000000 0.002375197 4 35 0.000094689 0.000000000 -0.001581097 5 1 0.000253426 0.000744639 -0.000132579 6 1 0.000253426 -0.000744639 -0.000132579 7 1 -0.000253426 -0.000744639 0.000132579 8 1 -0.000253426 0.000744639 0.000132579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375197 RMS 0.000944438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592524 RMS 0.000534812 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-04 DEPred=-1.50D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 6.8727D-01 1.9298D-01 Trust test= 1.16D+00 RLast= 6.43D-02 DXMaxT set to 4.09D-01 ITU= 1 1 0 Eigenvalues --- 0.00312 0.04024 0.05369 0.05719 0.05719 Eigenvalues --- 0.12957 0.15738 0.16000 0.16000 0.16000 Eigenvalues --- 0.18351 0.22256 0.23260 0.29294 0.32088 Eigenvalues --- 0.32088 0.32088 0.36151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.18095357D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25305 -0.25305 Iteration 1 RMS(Cart)= 0.00337377 RMS(Int)= 0.00004448 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00004298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004298 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74351 0.00159 0.00209 0.01284 0.01493 3.75844 R2 2.84588 -0.00069 -0.00087 -0.00380 -0.00467 2.84120 R3 2.04884 0.00070 -0.00083 0.00176 0.00093 2.04977 R4 2.04884 0.00070 -0.00083 0.00176 0.00093 2.04977 R5 3.74351 0.00159 0.00209 0.01284 0.01493 3.75844 R6 2.04884 0.00070 -0.00083 0.00176 0.00093 2.04977 R7 2.04884 0.00070 -0.00083 0.00176 0.00093 2.04977 A1 1.90309 0.00006 -0.00314 -0.00040 -0.00352 1.89957 A2 1.85093 -0.00019 -0.00280 -0.00214 -0.00493 1.84601 A3 1.85093 -0.00019 -0.00280 -0.00214 -0.00493 1.84601 A4 1.96430 0.00006 0.00309 0.00036 0.00340 1.96770 A5 1.96430 0.00006 0.00309 0.00036 0.00340 1.96770 A6 1.92307 0.00016 0.00184 0.00357 0.00529 1.92837 A7 1.90309 0.00006 -0.00314 -0.00040 -0.00352 1.89957 A8 1.96430 0.00006 0.00309 0.00036 0.00340 1.96770 A9 1.96430 0.00006 0.00309 0.00036 0.00340 1.96770 A10 1.85093 -0.00019 -0.00280 -0.00214 -0.00493 1.84601 A11 1.85093 -0.00019 -0.00280 -0.00214 -0.00493 1.84601 A12 1.92307 0.00016 0.00184 0.00357 0.00529 1.92837 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09284 -0.00016 -0.00361 -0.00269 -0.00634 -1.09918 D3 1.09284 0.00016 0.00361 0.00269 0.00634 1.09918 D4 1.09284 0.00016 0.00361 0.00269 0.00634 1.09918 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.95591 0.00032 0.00723 0.00539 0.01268 -0.94323 D7 -1.09284 -0.00016 -0.00361 -0.00269 -0.00634 -1.09918 D8 0.95591 -0.00032 -0.00723 -0.00539 -0.01268 0.94323 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.008353 0.001800 NO RMS Displacement 0.003373 0.001200 NO Predicted change in Energy=-3.566735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006920 0.000000 -0.026102 2 35 0 0.017740 0.000000 1.962751 3 6 0 1.427227 0.000000 -0.519296 4 35 0 1.416407 0.000000 -2.508149 5 1 0 1.972416 0.891165 -0.227495 6 1 0 1.972416 -0.891166 -0.227495 7 1 0 -0.538270 -0.891166 -0.317903 8 1 0 -0.538270 0.891165 -0.317903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.988882 0.000000 3 C 1.503500 2.854332 0.000000 4 Br 2.854332 4.684572 1.988882 0.000000 5 H 2.167466 3.067917 1.084691 2.510917 0.000000 6 H 2.167466 3.067917 1.084691 2.510917 1.782331 7 H 1.084691 2.510917 2.167466 3.067917 3.080328 8 H 1.084691 2.510917 2.167466 3.067917 2.512313 6 7 8 6 H 0.000000 7 H 2.512313 0.000000 8 H 3.080328 1.782331 0.000000 Stoichiometry C2H4Br2 Framework group C2H[SGH(C2Br2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495758 0.565112 0.000000 2 35 0 -0.495758 2.289220 0.000000 3 6 0 -0.495758 -0.565112 0.000000 4 35 0 0.495758 -2.289220 0.000000 5 1 0 -1.113933 -0.580588 0.891165 6 1 0 -1.113933 -0.580588 -0.891165 7 1 0 1.113933 0.580588 -0.891165 8 1 0 1.113933 0.580588 0.891165 --------------------------------------------------------------------- Rotational constants (GHZ): 28.3888632 0.5779292 0.5704927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of AG symmetry. There are 30 symmetry adapted cartesian basis functions of BG symmetry. There are 30 symmetry adapted cartesian basis functions of AU symmetry. There are 68 symmetry adapted cartesian basis functions of BU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 30 symmetry adapted basis functions of BG symmetry. There are 30 symmetry adapted basis functions of AU symmetry. There are 62 symmetry adapted basis functions of BU symmetry. 184 basis functions, 316 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 413.2429545567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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= 184 RedAO= T EigKep= 1.57D-04 NBF= 62 30 30 62 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 30 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/401923/Gau-6749.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000081 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -5226.93840729 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321607 0.000000000 -0.000071128 2 35 -0.000080370 0.000000000 0.000000625 3 6 -0.000321607 0.000000000 0.000071128 4 35 0.000080370 0.000000000 -0.000000625 5 1 0.000082924 0.000208401 0.000009868 6 1 0.000082924 -0.000208401 0.000009868 7 1 -0.000082924 -0.000208401 -0.000009868 8 1 -0.000082924 0.000208401 -0.000009868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321607 RMS 0.000134089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209816 RMS 0.000090770 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.76D-05 DEPred=-3.57D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 6.8727D-01 1.0294D-01 Trust test= 1.05D+00 RLast= 3.43D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00312 0.03779 0.05314 0.05744 0.05744 Eigenvalues --- 0.13413 0.15738 0.16000 0.16000 0.16000 Eigenvalues --- 0.18929 0.22253 0.23180 0.29541 0.32088 Eigenvalues --- 0.32088 0.32088 0.33384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.55145328D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07109 -0.07265 0.00157 Iteration 1 RMS(Cart)= 0.00048662 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 8.87D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75844 0.00001 0.00105 -0.00060 0.00045 3.75889 R2 2.84120 -0.00012 -0.00033 -0.00030 -0.00062 2.84058 R3 2.04977 0.00021 0.00007 0.00052 0.00059 2.05036 R4 2.04977 0.00021 0.00007 0.00052 0.00059 2.05036 R5 3.75844 0.00001 0.00105 -0.00060 0.00045 3.75889 R6 2.04977 0.00021 0.00007 0.00052 0.00059 2.05036 R7 2.04977 0.00021 0.00007 0.00052 0.00059 2.05036 A1 1.89957 0.00008 -0.00023 0.00032 0.00009 1.89966 A2 1.84601 -0.00006 -0.00033 -0.00038 -0.00071 1.84529 A3 1.84601 -0.00006 -0.00033 -0.00038 -0.00071 1.84529 A4 1.96770 0.00000 0.00022 -0.00001 0.00022 1.96791 A5 1.96770 0.00000 0.00022 -0.00001 0.00022 1.96791 A6 1.92837 0.00004 0.00036 0.00040 0.00076 1.92913 A7 1.89957 0.00008 -0.00023 0.00032 0.00009 1.89966 A8 1.96770 0.00000 0.00022 -0.00001 0.00022 1.96791 A9 1.96770 0.00000 0.00022 -0.00001 0.00022 1.96791 A10 1.84601 -0.00006 -0.00033 -0.00038 -0.00071 1.84529 A11 1.84601 -0.00006 -0.00033 -0.00038 -0.00071 1.84529 A12 1.92837 0.00004 0.00036 0.00040 0.00076 1.92913 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09918 -0.00002 -0.00043 -0.00027 -0.00070 -1.09988 D3 1.09918 0.00002 0.00043 0.00027 0.00070 1.09988 D4 1.09918 0.00002 0.00043 0.00027 0.00070 1.09988 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.94323 0.00005 0.00086 0.00053 0.00139 -0.94184 D7 -1.09918 -0.00002 -0.00043 -0.00027 -0.00070 -1.09988 D8 0.94323 -0.00005 -0.00086 -0.00053 -0.00139 0.94184 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-5.203909D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5035 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0002 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0002 ! ! R5 R(3,4) 1.9889 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0847 -DE/DX = 0.0002 ! ! R7 R(3,6) 1.0847 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 108.8376 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 105.7683 -DE/DX = -0.0001 ! ! A3 A(2,1,8) 105.7683 -DE/DX = -0.0001 ! ! A4 A(3,1,7) 112.7409 -DE/DX = 0.0 ! ! A5 A(3,1,8) 112.7409 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.4874 -DE/DX = 0.0 ! ! A7 A(1,3,4) 108.8376 -DE/DX = 0.0001 ! ! A8 A(1,3,5) 112.7409 -DE/DX = 0.0 ! ! A9 A(1,3,6) 112.7409 -DE/DX = 0.0 ! ! A10 A(4,3,5) 105.7683 -DE/DX = -0.0001 ! ! A11 A(4,3,6) 105.7683 -DE/DX = -0.0001 ! ! A12 A(5,3,6) 110.4874 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -62.9784 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 62.9784 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 62.9784 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) -54.0431 -DE/DX = 0.0 ! ! D7 D(8,1,3,4) -62.9784 -DE/DX = 0.0 ! ! D8 D(8,1,3,5) 54.0431 -DE/DX = 0.0 ! ! D9 D(8,1,3,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006920 0.000000 -0.026102 2 35 0 0.017740 0.000000 1.962751 3 6 0 1.427227 0.000000 -0.519296 4 35 0 1.416407 0.000000 -2.508149 5 1 0 1.972416 0.891165 -0.227495 6 1 0 1.972416 -0.891166 -0.227495 7 1 0 -0.538270 -0.891166 -0.317903 8 1 0 -0.538270 0.891165 -0.317903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.988882 0.000000 3 C 1.503500 2.854332 0.000000 4 Br 2.854332 4.684572 1.988882 0.000000 5 H 2.167466 3.067917 1.084691 2.510917 0.000000 6 H 2.167466 3.067917 1.084691 2.510917 1.782331 7 H 1.084691 2.510917 2.167466 3.067917 3.080328 8 H 1.084691 2.510917 2.167466 3.067917 2.512313 6 7 8 6 H 0.000000 7 H 2.512313 0.000000 8 H 3.080328 1.782331 0.000000 Stoichiometry C2H4Br2 Framework group C2H[SGH(C2Br2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495758 0.565112 0.000000 2 35 0 -0.495758 2.289220 0.000000 3 6 0 -0.495758 -0.565112 0.000000 4 35 0 0.495758 -2.289220 0.000000 5 1 0 -1.113933 -0.580588 0.891165 6 1 0 -1.113933 -0.580588 -0.891165 7 1 0 1.113933 0.580588 -0.891165 8 1 0 1.113933 0.580588 0.891165 --------------------------------------------------------------------- Rotational constants (GHZ): 28.3888632 0.5779292 0.5704927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.82141-482.82141 -62.47580 -62.47579 -56.29563 Alpha occ. eigenvalues -- -56.29563 -56.29171 -56.29171 -56.29160 -56.29160 Alpha occ. eigenvalues -- -10.25071 -10.25045 -8.69445 -8.69444 -6.52557 Alpha occ. eigenvalues -- -6.52556 -6.51301 -6.51301 -6.51265 -6.51265 Alpha occ. eigenvalues -- -2.63578 -2.63574 -2.63231 -2.63227 -2.63199 Alpha occ. eigenvalues -- -2.63198 -2.62202 -2.62201 -2.62201 -2.62201 Alpha occ. eigenvalues -- -0.85735 -0.79919 -0.72178 -0.63855 -0.51307 Alpha occ. eigenvalues -- -0.45154 -0.44149 -0.41837 -0.36796 -0.30095 Alpha occ. eigenvalues -- -0.29804 -0.29481 -0.29279 Alpha virt. eigenvalues -- -0.05298 -0.02455 0.00864 0.01821 0.02654 Alpha virt. eigenvalues -- 0.02877 0.05516 0.05774 0.06105 0.06814 Alpha virt. eigenvalues -- 0.07007 0.07152 0.08120 0.08681 0.10739 Alpha virt. eigenvalues -- 0.12429 0.14779 0.15039 0.15884 0.16975 Alpha virt. eigenvalues -- 0.20461 0.23665 0.28207 0.29981 0.31645 Alpha virt. eigenvalues -- 0.32304 0.32639 0.32908 0.33470 0.33816 Alpha virt. eigenvalues -- 0.35257 0.38316 0.39520 0.39790 0.41123 Alpha virt. eigenvalues -- 0.41170 0.41790 0.44634 0.47304 0.49060 Alpha virt. eigenvalues -- 0.49362 0.51191 0.57440 0.58953 0.60668 Alpha virt. eigenvalues -- 0.62487 0.66937 0.69403 0.72377 0.73255 Alpha virt. eigenvalues -- 0.78644 0.81616 0.84545 0.87105 0.87266 Alpha virt. eigenvalues -- 0.99469 1.03268 1.03668 1.14875 1.17990 Alpha virt. eigenvalues -- 1.22383 1.23344 1.31157 1.60298 1.61407 Alpha virt. eigenvalues -- 1.72608 1.75797 1.76807 1.81828 1.82045 Alpha virt. eigenvalues -- 1.82175 1.84548 1.84893 1.90752 1.91805 Alpha virt. eigenvalues -- 1.92170 1.95102 1.95817 1.97738 1.98585 Alpha virt. eigenvalues -- 2.03682 2.06299 2.11740 2.13365 2.18161 Alpha virt. eigenvalues -- 2.18881 2.24324 2.25965 2.27684 2.31928 Alpha virt. eigenvalues -- 2.42244 2.60984 2.70657 2.78037 2.78431 Alpha virt. eigenvalues -- 2.92638 3.02799 3.09517 3.17739 3.19407 Alpha virt. eigenvalues -- 3.26034 3.37945 3.38017 3.39917 3.48953 Alpha virt. eigenvalues -- 3.48986 3.69916 3.81334 4.15462 4.16611 Alpha virt. eigenvalues -- 4.38029 6.18172 6.19141 6.19221 6.21510 Alpha virt. eigenvalues -- 6.24655 6.25265 6.25630 6.30627 6.32092 Alpha virt. eigenvalues -- 6.33232 6.63533 6.85834 7.55211 7.55324 Alpha virt. eigenvalues -- 7.55613 7.57673 7.70335 7.71606 23.81809 Alpha virt. eigenvalues -- 23.85448 47.89843 48.03120 289.76048 289.76130 Alpha virt. eigenvalues -- 289.76357 289.78592 289.94633 289.960961020.68580 Alpha virt. eigenvalues -- 1020.85049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067949 0.227327 0.246013 -0.029240 -0.039132 -0.039132 2 Br 0.227327 34.937481 -0.029240 -0.001326 -0.000148 -0.000148 3 C 0.246013 -0.029240 5.067949 0.227327 0.420666 0.420666 4 Br -0.029240 -0.001326 0.227327 34.937481 -0.040058 -0.040058 5 H -0.039132 -0.000148 0.420666 -0.040058 0.532308 -0.036665 6 H -0.039132 -0.000148 0.420666 -0.040058 -0.036665 0.532308 7 H 0.420666 -0.040058 -0.039132 -0.000148 0.006672 -0.008118 8 H 0.420666 -0.040058 -0.039132 -0.000148 -0.008118 0.006672 7 8 1 C 0.420666 0.420666 2 Br -0.040058 -0.040058 3 C -0.039132 -0.039132 4 Br -0.000148 -0.000148 5 H 0.006672 -0.008118 6 H -0.008118 0.006672 7 H 0.532308 -0.036665 8 H -0.036665 0.532308 Mulliken charges: 1 1 C -0.275119 2 Br -0.053830 3 C -0.275119 4 Br -0.053830 5 H 0.164474 6 H 0.164474 7 H 0.164474 8 H 0.164474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053830 2 Br -0.053830 3 C 0.053830 4 Br -0.053830 Electronic spatial extent (au): = 1545.5319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3881 YY= -56.5809 ZZ= -50.0477 XY= 1.3551 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6175 YY= -4.5753 ZZ= 1.9578 XY= 1.3551 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.9409 YYYY= -1233.1880 ZZZZ= -74.4611 XXXY= 113.5802 XXXZ= 0.0000 YYYX= 81.3881 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.2599 XXZZ= -35.7382 YYZZ= -230.8074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.2406 N-N= 4.132429545567D+02 E-N=-1.331504024282D+04 KE= 5.220946187053D+03 Symmetry AG KE= 2.233866588772D+03 Symmetry BG KE= 3.784983575989D+02 Symmetry AU KE= 3.783918704903D+02 Symmetry BU KE= 2.230189370192D+03 B after Tr= -0.003616 0.000000 -0.009612 Rot= 0.999994 0.000000 0.003542 0.000000 Ang= 0.41 deg. Final structure in terms of initial Z-matrix: C Br,1,B1 C,1,B2,2,A1 Br,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,3,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.98888194 B2=1.50350003 B3=1.98888194 B4=1.08469136 B5=1.08469136 B6=1.08469136 B7=1.08469136 A1=108.83761558 A2=108.83761558 A3=112.74086263 A4=112.74086263 A5=105.76831491 A6=105.76831491 D1=180. D2=-62.97843749 D3=62.97843749 D4=121.38239102 D5=-121.38239102 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C2H4Br2\CESCHWARZ\31-Ju l-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C2H4Br2\\ 0,1\C,0.0088334964,-0.0000000172,-0.0210153403\Br,0.0196534854,0.00000 00022,1.9678371675\C,1.4291402003,-0.0000000173,-0.5142102313\Br,1.418 3202113,-0.0000000367,-2.5030627391\H,1.9743296111,0.8911654827,-0.222 4090747\H,1.974329617,-0.891165508,-0.2224090573\H,-0.5363559144,-0.89 11655172,-0.3128164969\H,-0.5363559203,0.8911654735,-0.3128165143\\Ver sion=EM64L-G09RevD.01\State=1-AG\HF=-5226.9384073\RMSD=3.734e-09\RMSF= 1.341e-04\Dipole=0.,0.,0.\Quadrupole=1.5072403,1.4555955,-2.9628358,0. ,1.7801575,0.\PG=C02H [SGH(C2Br2),X(H4)]\\@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 2 minutes 11.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 18:04:54 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/401923/Gau-6749.chk" ------- C2H4Br2 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0069198174,-0.0000000155,-0.0261015846 Br,0,0.0177398064,0.0000000039,1.9627509232 C,0,1.4272265213,-0.0000000156,-0.5192964756 Br,0,1.4164065323,-0.0000000351,-2.5081489834 H,0,1.9724159321,0.8911654843,-0.227495319 H,0,1.972415938,-0.8911655063,-0.2274953016 H,0,-0.5382695934,-0.8911655155,-0.3179027412 H,0,-0.5382695993,0.8911654752,-0.3179027586 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5035 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0847 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0847 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.9889 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0847 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8376 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 105.7683 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 105.7683 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 112.7409 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 112.7409 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 110.4874 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 108.8376 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 112.7409 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 112.7409 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 105.7683 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 105.7683 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 110.4874 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -62.9784 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 62.9784 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) 62.9784 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,6) -54.0431 calculate D2E/DX2 analytically ! ! D7 D(8,1,3,4) -62.9784 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,5) 54.0431 calculate D2E/DX2 analytically ! ! D9 D(8,1,3,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.006920 0.000000 -0.026102 2 35 0 0.017740 0.000000 1.962751 3 6 0 1.427227 0.000000 -0.519296 4 35 0 1.416407 0.000000 -2.508149 5 1 0 1.972416 0.891165 -0.227495 6 1 0 1.972416 -0.891166 -0.227495 7 1 0 -0.538270 -0.891166 -0.317903 8 1 0 -0.538270 0.891165 -0.317903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.988882 0.000000 3 C 1.503500 2.854332 0.000000 4 Br 2.854332 4.684572 1.988882 0.000000 5 H 2.167466 3.067917 1.084691 2.510917 0.000000 6 H 2.167466 3.067917 1.084691 2.510917 1.782331 7 H 1.084691 2.510917 2.167466 3.067917 3.080328 8 H 1.084691 2.510917 2.167466 3.067917 2.512313 6 7 8 6 H 0.000000 7 H 2.512313 0.000000 8 H 3.080328 1.782331 0.000000 Stoichiometry C2H4Br2 Framework group C2H[SGH(C2Br2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495758 0.565112 0.000000 2 35 0 -0.495758 2.289220 0.000000 3 6 0 -0.495758 -0.565112 0.000000 4 35 0 0.495758 -2.289220 0.000000 5 1 0 -1.113933 -0.580588 0.891165 6 1 0 -1.113933 -0.580588 -0.891165 7 1 0 1.113933 0.580588 -0.891165 8 1 0 1.113933 0.580588 0.891165 --------------------------------------------------------------------- Rotational constants (GHZ): 28.3888632 0.5779292 0.5704927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of AG symmetry. There are 30 symmetry adapted cartesian basis functions of BG symmetry. There are 30 symmetry adapted cartesian basis functions of AU symmetry. There are 68 symmetry adapted cartesian basis functions of BU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 30 symmetry adapted basis functions of BG symmetry. There are 30 symmetry adapted basis functions of AU symmetry. There are 62 symmetry adapted basis functions of BU symmetry. 184 basis functions, 316 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 413.2429545567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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= 184 RedAO= T EigKep= 1.57D-04 NBF= 62 30 30 62 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 30 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/401923/Gau-6749.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) 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) = -5226.93840729 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 184 NBasis= 184 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 184 NOA= 43 NOB= 43 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.27737812D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.05D-14 8.33D-09 XBig12= 8.89D+01 5.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.05D-14 8.33D-09 XBig12= 1.16D+01 9.01D-01. 12 vectors produced by pass 2 Test12= 5.05D-14 8.33D-09 XBig12= 4.07D-01 1.60D-01. 12 vectors produced by pass 3 Test12= 5.05D-14 8.33D-09 XBig12= 1.35D-02 1.98D-02. 12 vectors produced by pass 4 Test12= 5.05D-14 8.33D-09 XBig12= 1.89D-04 2.98D-03. 12 vectors produced by pass 5 Test12= 5.05D-14 8.33D-09 XBig12= 1.39D-06 2.27D-04. 11 vectors produced by pass 6 Test12= 5.05D-14 8.33D-09 XBig12= 4.80D-09 9.67D-06. 4 vectors produced by pass 7 Test12= 5.05D-14 8.33D-09 XBig12= 1.46D-11 6.85D-07. 2 vectors produced by pass 8 Test12= 5.05D-14 8.33D-09 XBig12= 3.89D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 70.78 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) Virtual (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.82141-482.82141 -62.47580 -62.47579 -56.29563 Alpha occ. eigenvalues -- -56.29563 -56.29171 -56.29171 -56.29160 -56.29160 Alpha occ. eigenvalues -- -10.25071 -10.25045 -8.69445 -8.69444 -6.52557 Alpha occ. eigenvalues -- -6.52556 -6.51301 -6.51301 -6.51265 -6.51265 Alpha occ. eigenvalues -- -2.63578 -2.63574 -2.63231 -2.63227 -2.63199 Alpha occ. eigenvalues -- -2.63198 -2.62202 -2.62201 -2.62201 -2.62200 Alpha occ. eigenvalues -- -0.85735 -0.79919 -0.72178 -0.63855 -0.51307 Alpha occ. eigenvalues -- -0.45154 -0.44149 -0.41837 -0.36796 -0.30095 Alpha occ. eigenvalues -- -0.29804 -0.29481 -0.29279 Alpha virt. eigenvalues -- -0.05298 -0.02455 0.00864 0.01821 0.02654 Alpha virt. eigenvalues -- 0.02877 0.05516 0.05774 0.06105 0.06814 Alpha virt. eigenvalues -- 0.07007 0.07152 0.08120 0.08681 0.10739 Alpha virt. eigenvalues -- 0.12429 0.14779 0.15039 0.15884 0.16975 Alpha virt. eigenvalues -- 0.20461 0.23665 0.28207 0.29981 0.31645 Alpha virt. eigenvalues -- 0.32304 0.32639 0.32908 0.33470 0.33816 Alpha virt. eigenvalues -- 0.35257 0.38316 0.39520 0.39790 0.41123 Alpha virt. eigenvalues -- 0.41170 0.41790 0.44634 0.47304 0.49060 Alpha virt. eigenvalues -- 0.49362 0.51191 0.57440 0.58953 0.60668 Alpha virt. eigenvalues -- 0.62487 0.66937 0.69403 0.72377 0.73255 Alpha virt. eigenvalues -- 0.78644 0.81616 0.84545 0.87105 0.87266 Alpha virt. eigenvalues -- 0.99469 1.03268 1.03668 1.14875 1.17990 Alpha virt. eigenvalues -- 1.22383 1.23344 1.31157 1.60298 1.61407 Alpha virt. eigenvalues -- 1.72608 1.75797 1.76807 1.81828 1.82045 Alpha virt. eigenvalues -- 1.82175 1.84548 1.84893 1.90752 1.91805 Alpha virt. eigenvalues -- 1.92170 1.95102 1.95817 1.97738 1.98585 Alpha virt. eigenvalues -- 2.03682 2.06299 2.11740 2.13365 2.18161 Alpha virt. eigenvalues -- 2.18881 2.24324 2.25965 2.27684 2.31928 Alpha virt. eigenvalues -- 2.42244 2.60984 2.70657 2.78037 2.78431 Alpha virt. eigenvalues -- 2.92638 3.02799 3.09517 3.17739 3.19407 Alpha virt. eigenvalues -- 3.26034 3.37945 3.38017 3.39917 3.48953 Alpha virt. eigenvalues -- 3.48986 3.69916 3.81334 4.15462 4.16611 Alpha virt. eigenvalues -- 4.38029 6.18172 6.19141 6.19221 6.21510 Alpha virt. eigenvalues -- 6.24655 6.25265 6.25630 6.30627 6.32092 Alpha virt. eigenvalues -- 6.33232 6.63533 6.85834 7.55211 7.55324 Alpha virt. eigenvalues -- 7.55613 7.57673 7.70335 7.71606 23.81809 Alpha virt. eigenvalues -- 23.85448 47.89843 48.03120 289.76048 289.76130 Alpha virt. eigenvalues -- 289.76357 289.78592 289.94633 289.960961020.68580 Alpha virt. eigenvalues -- 1020.85049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067949 0.227327 0.246013 -0.029240 -0.039132 -0.039132 2 Br 0.227327 34.937481 -0.029240 -0.001326 -0.000148 -0.000148 3 C 0.246013 -0.029240 5.067949 0.227327 0.420666 0.420666 4 Br -0.029240 -0.001326 0.227327 34.937481 -0.040058 -0.040058 5 H -0.039132 -0.000148 0.420666 -0.040058 0.532308 -0.036665 6 H -0.039132 -0.000148 0.420666 -0.040058 -0.036665 0.532308 7 H 0.420666 -0.040058 -0.039132 -0.000148 0.006672 -0.008118 8 H 0.420666 -0.040058 -0.039132 -0.000148 -0.008118 0.006672 7 8 1 C 0.420666 0.420666 2 Br -0.040058 -0.040058 3 C -0.039132 -0.039132 4 Br -0.000148 -0.000148 5 H 0.006672 -0.008118 6 H -0.008118 0.006672 7 H 0.532308 -0.036665 8 H -0.036665 0.532308 Mulliken charges: 1 1 C -0.275119 2 Br -0.053830 3 C -0.275119 4 Br -0.053830 5 H 0.164474 6 H 0.164474 7 H 0.164474 8 H 0.164474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053830 2 Br -0.053830 3 C 0.053830 4 Br -0.053830 APT charges: 1 1 C 0.317556 2 Br -0.315182 3 C 0.317556 4 Br -0.315182 5 H -0.001187 6 H -0.001187 7 H -0.001187 8 H -0.001187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.315182 2 Br -0.315182 3 C 0.315182 4 Br -0.315182 Electronic spatial extent (au): = 1545.5319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3881 YY= -56.5809 ZZ= -50.0477 XY= 1.3551 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6175 YY= -4.5753 ZZ= 1.9578 XY= 1.3551 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.9409 YYYY= -1233.1880 ZZZZ= -74.4611 XXXY= 113.5802 XXXZ= 0.0000 YYYX= 81.3881 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.2599 XXZZ= -35.7382 YYZZ= -230.8074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.2406 N-N= 4.132429545567D+02 E-N=-1.331504023861D+04 KE= 5.220946185669D+03 Symmetry AG KE= 2.233866588287D+03 Symmetry BG KE= 3.784983573667D+02 Symmetry AU KE= 3.783918702702D+02 Symmetry BU KE= 2.230189369745D+03 Exact polarizability: 58.897 -12.659 100.162 0.000 0.000 53.289 Approx polarizability: 93.566 -22.861 141.011 0.000 0.000 82.756 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.1915 -0.0077 -0.0064 0.0048 4.0535 8.6244 Low frequencies --- 102.3577 179.1373 184.0840 Diagonal vibrational polarizability: 2.7517310 11.4626017 11.8343325 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 AU BU AG Frequencies -- 102.3577 179.1373 184.0837 Red. masses -- 4.0221 4.9083 39.9552 Frc consts -- 0.0248 0.0928 0.7977 IR Inten -- 4.5095 6.9995 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.33 0.33 0.18 0.00 -0.13 0.15 0.00 2 35 0.00 0.00 -0.06 -0.06 -0.03 0.00 -0.09 0.49 0.00 3 6 0.00 0.00 0.33 0.33 0.18 0.00 0.13 -0.15 0.00 4 35 0.00 0.00 -0.06 -0.06 -0.03 0.00 0.09 -0.49 0.00 5 1 0.11 -0.11 0.41 0.32 0.27 -0.01 0.13 -0.30 0.00 6 1 -0.11 0.11 0.41 0.32 0.27 0.01 0.13 -0.30 0.00 7 1 0.11 -0.11 0.41 0.32 0.27 -0.01 -0.13 0.30 0.00 8 1 -0.11 0.11 0.41 0.32 0.27 0.01 -0.13 0.30 0.00 4 5 6 BU AG AU Frequencies -- 563.8405 640.2403 760.4423 Red. masses -- 7.4356 4.6217 1.1026 Frc consts -- 1.3928 1.1162 0.3756 IR Inten -- 84.4748 0.0000 3.9124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.43 0.00 -0.27 0.29 0.00 0.00 0.00 -0.06 2 35 0.04 -0.07 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 3 6 -0.24 0.43 0.00 0.27 -0.29 0.00 0.00 0.00 -0.06 4 35 0.04 -0.07 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 5 1 -0.20 0.29 0.03 0.20 -0.36 -0.05 0.43 0.07 0.24 6 1 -0.20 0.29 -0.03 0.20 -0.36 0.05 -0.43 -0.07 0.24 7 1 -0.20 0.29 0.03 -0.20 0.36 0.05 0.43 0.07 0.24 8 1 -0.20 0.29 -0.03 -0.20 0.36 -0.05 -0.43 -0.07 0.24 7 8 9 BG AG AU Frequencies -- 940.7730 1061.1353 1097.9334 Red. masses -- 1.2834 4.3888 1.0247 Frc consts -- 0.6693 2.9116 0.7278 IR Inten -- 0.0000 0.0000 3.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.29 0.26 0.00 0.00 0.00 0.03 2 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.11 -0.29 -0.26 0.00 0.00 0.00 0.03 4 35 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.35 -0.32 0.12 -0.34 -0.25 -0.01 -0.06 0.50 0.01 6 1 -0.35 0.32 0.12 -0.34 -0.25 0.01 0.06 -0.50 0.01 7 1 -0.35 0.32 -0.12 0.34 0.25 0.01 -0.06 0.50 0.01 8 1 0.35 -0.32 -0.12 0.34 0.25 -0.01 0.06 -0.50 0.01 10 11 12 BU AG BG Frequencies -- 1205.7738 1275.1773 1286.2433 Red. masses -- 1.1276 1.1999 1.2042 Frc consts -- 0.9660 1.1496 1.1738 IR Inten -- 58.8098 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.03 0.09 0.00 0.00 0.00 -0.09 2 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.07 0.00 0.03 -0.09 0.00 0.00 0.00 0.09 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.08 -0.49 0.02 -0.10 0.48 -0.07 -0.21 -0.45 -0.06 6 1 0.08 -0.49 -0.02 -0.10 0.48 0.07 0.21 0.45 -0.06 7 1 0.08 -0.49 0.02 0.10 -0.48 0.07 0.21 0.45 0.06 8 1 0.08 -0.49 -0.02 0.10 -0.48 -0.07 -0.21 -0.45 0.06 13 14 15 BU AG AG Frequencies -- 1485.6301 1491.1717 3113.5358 Red. masses -- 1.0988 1.1121 1.0570 Frc consts -- 1.4289 1.4569 6.0371 IR Inten -- 7.8800 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 0.06 0.04 0.00 0.05 0.00 0.00 2 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.01 0.00 -0.06 -0.04 0.00 -0.05 0.00 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.39 -0.06 -0.30 0.39 0.11 0.30 0.27 0.01 -0.42 6 1 -0.39 -0.06 0.30 0.39 0.11 -0.30 0.27 0.01 0.42 7 1 -0.39 -0.06 -0.30 -0.39 -0.11 -0.30 -0.27 -0.01 0.42 8 1 -0.39 -0.06 0.30 -0.39 -0.11 0.30 -0.27 -0.01 -0.42 16 17 18 BU BG AU Frequencies -- 3122.3565 3172.8692 3196.1932 Red. masses -- 1.0554 1.1125 1.1134 Frc consts -- 6.0621 6.5986 6.7015 IR Inten -- 3.3097 0.0000 0.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.07 2 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.01 0.42 -0.28 -0.01 0.41 0.28 0.02 -0.41 6 1 -0.27 -0.01 -0.42 0.28 0.01 0.41 -0.28 -0.02 -0.41 7 1 -0.27 -0.01 0.42 0.28 0.01 -0.41 0.28 0.02 -0.41 8 1 -0.27 -0.01 -0.42 -0.28 -0.01 -0.41 -0.28 -0.02 -0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 185.86797 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 63.572155 3122.771930 3163.478116 X -0.202397 0.979304 0.000000 Y 0.979304 0.202397 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.36245 0.02774 0.02738 Rotational constants (GHZ): 28.38886 0.57793 0.57049 Zero-point vibrational energy 148808.8 (Joules/Mol) 35.56617 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.27 257.74 264.86 811.24 921.16 (Kelvin) 1094.11 1353.56 1526.74 1579.68 1734.84 1834.69 1850.61 2137.49 2145.46 4479.68 4492.37 4565.05 4598.60 Zero-point correction= 0.056678 (Hartree/Particle) Thermal correction to Energy= 0.061983 Thermal correction to Enthalpy= 0.062927 Thermal correction to Gibbs Free Energy= 0.026022 Sum of electronic and zero-point Energies= -5226.881729 Sum of electronic and thermal Energies= -5226.876424 Sum of electronic and thermal Enthalpies= -5226.875480 Sum of electronic and thermal Free Energies= -5226.912386 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.895 16.130 77.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.566 Rotational 0.889 2.981 26.554 Vibrational 37.118 10.169 9.555 Vibration 1 0.604 1.947 3.409 Vibration 2 0.629 1.868 2.337 Vibration 3 0.631 1.862 2.287 Vibration 4 0.920 1.110 0.516 Q Log10(Q) Ln(Q) Total Bot 0.107390D-11 -11.969037 -27.559726 Total V=0 0.126215D+15 14.101112 32.469011 Vib (Bot) 0.760149D-25 -25.119101 -57.838868 Vib (Bot) 1 0.200408D+01 0.301915 0.695186 Vib (Bot) 2 0.112154D+01 0.049816 0.114707 Vib (Bot) 3 0.108953D+01 0.037240 0.085747 Vib (Bot) 4 0.274618D+00 -0.561271 -1.292375 Vib (V=0) 0.893404D+01 0.951048 2.189868 Vib (V=0) 1 0.256551D+01 0.409174 0.942158 Vib (V=0) 2 0.172795D+01 0.237531 0.546936 Vib (V=0) 3 0.169878D+01 0.230138 0.529911 Vib (V=0) 4 0.107045D+01 0.029567 0.068081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.996006D+08 7.998262 18.416679 Rotational 0.141841D+06 5.151802 11.862463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321600 0.000000000 -0.000071111 2 35 -0.000080368 0.000000000 0.000000615 3 6 -0.000321600 0.000000000 0.000071111 4 35 0.000080368 0.000000000 -0.000000615 5 1 0.000082924 0.000208402 0.000009869 6 1 0.000082924 -0.000208402 0.000009869 7 1 -0.000082924 -0.000208402 -0.000009869 8 1 -0.000082924 0.000208402 -0.000009869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321600 RMS 0.000134087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209817 RMS 0.000090769 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 --- 0.00393 0.03652 0.03986 0.05459 0.05506 Eigenvalues --- 0.11507 0.11826 0.11988 0.15390 0.16173 Eigenvalues --- 0.16735 0.17549 0.21510 0.31127 0.34841 Eigenvalues --- 0.34992 0.35417 0.35463 Angle between quadratic step and forces= 49.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052220 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75844 0.00001 0.00000 0.00049 0.00049 3.75893 R2 2.84120 -0.00012 0.00000 -0.00063 -0.00063 2.84057 R3 2.04977 0.00021 0.00000 0.00056 0.00056 2.05033 R4 2.04977 0.00021 0.00000 0.00056 0.00056 2.05033 R5 3.75844 0.00001 0.00000 0.00049 0.00049 3.75893 R6 2.04977 0.00021 0.00000 0.00056 0.00056 2.05033 R7 2.04977 0.00021 0.00000 0.00056 0.00056 2.05033 A1 1.89957 0.00008 0.00000 0.00021 0.00021 1.89978 A2 1.84601 -0.00006 0.00000 -0.00077 -0.00077 1.84524 A3 1.84601 -0.00006 0.00000 -0.00077 -0.00077 1.84524 A4 1.96770 0.00000 0.00000 0.00024 0.00024 1.96794 A5 1.96770 0.00000 0.00000 0.00024 0.00024 1.96794 A6 1.92837 0.00004 0.00000 0.00070 0.00070 1.92907 A7 1.89957 0.00008 0.00000 0.00021 0.00021 1.89978 A8 1.96770 0.00000 0.00000 0.00024 0.00024 1.96794 A9 1.96770 0.00000 0.00000 0.00024 0.00024 1.96794 A10 1.84601 -0.00006 0.00000 -0.00077 -0.00077 1.84524 A11 1.84601 -0.00006 0.00000 -0.00077 -0.00077 1.84524 A12 1.92837 0.00004 0.00000 0.00070 0.00070 1.92907 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09918 -0.00002 0.00000 -0.00067 -0.00067 -1.09985 D3 1.09918 0.00002 0.00000 0.00067 0.00067 1.09985 D4 1.09918 0.00002 0.00000 0.00067 0.00067 1.09985 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.94323 0.00005 0.00000 0.00134 0.00134 -0.94189 D7 -1.09918 -0.00002 0.00000 -0.00067 -0.00067 -1.09985 D8 0.94323 -0.00005 0.00000 -0.00134 -0.00134 0.94189 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-5.187168D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5035 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0002 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0002 ! ! R5 R(3,4) 1.9889 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0847 -DE/DX = 0.0002 ! ! R7 R(3,6) 1.0847 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 108.8376 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 105.7683 -DE/DX = -0.0001 ! ! A3 A(2,1,8) 105.7683 -DE/DX = -0.0001 ! ! A4 A(3,1,7) 112.7409 -DE/DX = 0.0 ! ! A5 A(3,1,8) 112.7409 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.4874 -DE/DX = 0.0 ! ! A7 A(1,3,4) 108.8376 -DE/DX = 0.0001 ! ! A8 A(1,3,5) 112.7409 -DE/DX = 0.0 ! ! A9 A(1,3,6) 112.7409 -DE/DX = 0.0 ! ! A10 A(4,3,5) 105.7683 -DE/DX = -0.0001 ! ! A11 A(4,3,6) 105.7683 -DE/DX = -0.0001 ! ! A12 A(5,3,6) 110.4874 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -62.9784 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 62.9784 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 62.9784 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) -54.0431 -DE/DX = 0.0 ! ! D7 D(8,1,3,4) -62.9784 -DE/DX = 0.0 ! ! D8 D(8,1,3,5) 54.0431 -DE/DX = 0.0 ! ! D9 D(8,1,3,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C2H4Br2\CESCHWARZ\31-Ju l-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C2H4Br2\\0,1\C,0.0069198174,-0.0000000155,-0.0261015846 \Br,0.0177398064,0.0000000039,1.9627509232\C,1.4272265213,-0.000000015 6,-0.5192964756\Br,1.4164065323,-0.0000000351,-2.5081489834\H,1.972415 9321,0.8911654843,-0.227495319\H,1.972415938,-0.8911655063,-0.22749530 16\H,-0.5382695934,-0.8911655155,-0.3179027412\H,-0.5382695993,0.89116 54752,-0.3179027586\\Version=EM64L-G09RevD.01\State=1-AG\HF=-5226.9384 073\RMSD=1.025e-09\RMSF=1.341e-04\ZeroPoint=0.0566783\Thermal=0.061983 3\Dipole=0.,0.,0.\DipoleDeriv=0.0932933,0.,-0.1827576,0.,0.0686736,0., -0.1399631,0.,0.7907015,-0.1786232,0.,0.1356492,0.,-0.1274707,0.,0.165 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008292,0.00020840,-0.00000987,0.00008292,0.00020840,0.00000987,0.00008 292,-0.00020840,0.00000987\\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 3 minutes 50.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 18:11:14 2019.