Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324325/Gau-2696.inp" -scrdir="/scratch/webmo-13362/324325/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2697. 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 27-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------- 3-bromoprop-1-ene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 Br 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.309 B3 1.09 B4 1.09 B5 1.09 B6 1.91 B7 1.09 B8 1.09 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 D1 0. D2 -180. D3 180. D4 180. D5 -60. D6 60. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. 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 1.540000 3 6 0 1.133627 0.000000 2.194500 4 1 0 2.077595 0.000000 1.649500 5 1 0 1.133627 0.000000 3.284500 6 1 0 -0.943968 0.000000 2.085000 7 35 0 -1.800765 0.000000 -0.636667 8 1 0 0.513831 0.889981 -0.363333 9 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 H 2.652782 2.080479 1.090000 0.000000 5 H 3.474630 2.080479 1.090000 1.887935 0.000000 6 H 2.288733 1.090000 2.080479 3.052786 2.399000 7 Br 1.910000 2.825001 4.077519 4.502026 4.897572 8 H 1.090000 2.163046 2.778259 2.699800 3.805641 9 H 1.090000 2.163046 2.778259 2.699800 3.805641 6 7 8 9 6 H 0.000000 7 Br 2.853344 0.000000 8 H 2.985227 2.494821 0.000000 9 H 2.985227 2.494821 1.779963 0.000000 Stoichiometry C3H5Br Framework group CS[SG(C3H3Br),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.919268 0.000000 2 6 0 1.528809 0.733951 0.000000 3 6 0 2.314969 1.780581 0.000000 4 1 0 1.887522 2.783272 0.000000 5 1 0 3.397048 1.649415 0.000000 6 1 0 1.956256 -0.268740 0.000000 7 35 0 -0.848736 -0.791798 0.000000 8 1 0 -0.298861 1.473087 0.889981 9 1 0 -0.298861 1.473087 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 28.9303338 1.8719257 1.7779141 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 187 primitive gaussians, 85 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 218.5016981731 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 85 RedAO= T EigKep= 1.06D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=10267827. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2689.00106444 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 85 NOA= 29 NOB= 29 NVA= 56 NVB= 56 **** Warning!!: The largest alpha MO coefficient is 0.19679895D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=10229142. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.41D-14 3.33D-08 XBig12= 5.02D+00 9.35D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.41D-14 3.33D-08 XBig12= 8.11D-03 4.10D-02. 3 vectors produced by pass 2 Test12= 5.41D-14 3.33D-08 XBig12= 4.01D-05 2.75D-03. 3 vectors produced by pass 3 Test12= 5.41D-14 3.33D-08 XBig12= 4.82D-08 8.24D-05. 3 vectors produced by pass 4 Test12= 5.41D-14 3.33D-08 XBig12= 1.12D-10 4.26D-06. 3 vectors produced by pass 5 Test12= 5.41D-14 3.33D-08 XBig12= 3.41D-13 2.22D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 152.7416 Anisotropy = 40.5170 XX= 166.9118 YX= 19.3188 ZX= 0.0000 XY= 11.4749 YY= 161.2917 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 130.0212 Eigenvalues: 130.0212 148.4506 179.7529 2 C Isotropic = 54.9911 Anisotropy = 106.1043 XX= 8.4368 YX= 68.9169 ZX= 0.0000 XY= 63.4769 YY= 30.8092 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 125.7274 Eigenvalues: -47.5124 86.7584 125.7274 3 C Isotropic = 81.3748 Anisotropy = 126.9202 XX= 16.7489 YX= 50.1917 ZX= 0.0000 XY= 63.8402 YY= 61.3873 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 165.9883 Eigenvalues: -22.1607 100.2969 165.9883 4 H Isotropic = 27.2378 Anisotropy = 6.8975 XX= 27.1308 YX= 5.6641 ZX= 0.0000 XY= 2.2035 YY= 28.5473 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.0352 Eigenvalues: 23.8420 26.0352 31.8361 5 H Isotropic = 26.9747 Anisotropy = 6.0108 XX= 28.0779 YX= 1.8402 ZX= 0.0000 XY= 5.0272 YY= 26.9219 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.9242 Eigenvalues: 24.0179 25.9242 30.9819 6 H Isotropic = 26.2665 Anisotropy = 7.4885 XX= 29.6850 YX= 3.6839 ZX= 0.0000 XY= 2.4327 YY= 25.3160 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.7985 Eigenvalues: 23.7421 23.7985 31.2588 7 Br Isotropic = 2463.9638 Anisotropy = 840.6328 XX= 2483.0234 YX= 291.0795 ZX= 0.0000 XY= 251.8618 YY= 2888.2544 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 2020.6136 Eigenvalues: 2020.6136 2346.8921 3024.3857 8 H Isotropic = 28.5471 Anisotropy = 10.2039 XX= 26.5439 YX= 1.8202 ZX= -1.5122 XY= 2.4608 YY= 31.9863 ZY= 5.2365 XZ= -1.9090 YZ= 5.0773 ZZ= 27.1111 Eigenvalues: 22.2567 28.0349 35.3497 9 H Isotropic = 28.5471 Anisotropy = 10.2039 XX= 26.5439 YX= 1.8202 ZX= 1.5122 XY= 2.4608 YY= 31.9863 ZY= -5.2365 XZ= 1.9090 YZ= -5.0773 ZZ= 27.1111 Eigenvalues: 22.2567 28.0349 35.3497 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89846 -61.86123 -56.38205 -56.37820 -56.37814 Alpha occ. eigenvalues -- -10.24580 -10.20100 -10.18673 -8.57340 -6.52745 Alpha occ. eigenvalues -- -6.51446 -6.51437 -2.64316 -2.63945 -2.63938 Alpha occ. eigenvalues -- -2.62901 -2.62900 -0.82939 -0.76542 -0.65975 Alpha occ. eigenvalues -- -0.56797 -0.47040 -0.45891 -0.43997 -0.37655 Alpha occ. eigenvalues -- -0.36446 -0.28137 -0.27382 -0.26499 Alpha virt. eigenvalues -- 0.00850 0.01527 0.10731 0.12766 0.14191 Alpha virt. eigenvalues -- 0.16129 0.17779 0.23684 0.30590 0.31510 Alpha virt. eigenvalues -- 0.41811 0.43510 0.47152 0.47166 0.48501 Alpha virt. eigenvalues -- 0.51204 0.51342 0.55001 0.55423 0.57995 Alpha virt. eigenvalues -- 0.64610 0.66676 0.68601 0.76056 0.81526 Alpha virt. eigenvalues -- 0.83663 0.84769 0.85891 0.89431 0.90818 Alpha virt. eigenvalues -- 0.93413 0.99382 1.13945 1.27003 1.39175 Alpha virt. eigenvalues -- 1.46309 1.50620 1.57468 1.69057 1.77984 Alpha virt. eigenvalues -- 1.83684 1.94374 2.10088 2.10464 2.18602 Alpha virt. eigenvalues -- 2.20252 2.20694 2.45411 2.50601 2.77720 Alpha virt. eigenvalues -- 2.81414 4.08950 4.15468 4.36848 8.61553 Alpha virt. eigenvalues -- 72.86164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086940 0.357501 -0.045512 -0.011392 0.004893 -0.052855 2 C 0.357501 4.854051 0.650169 -0.043506 -0.022355 0.379706 3 C -0.045512 0.650169 5.031844 0.373239 0.366414 -0.042037 4 H -0.011392 -0.043506 0.373239 0.570204 -0.037239 0.005869 5 H 0.004893 -0.022355 0.366414 -0.037239 0.547819 -0.008265 6 H -0.052855 0.379706 -0.042037 0.005869 -0.008265 0.552552 7 Br 0.250497 -0.044922 0.006071 0.000182 -0.000218 -0.000246 8 H 0.367354 -0.035417 -0.005170 0.002289 -0.000116 0.002984 9 H 0.367354 -0.035417 -0.005170 0.002289 -0.000116 0.002984 7 8 9 1 C 0.250497 0.367354 0.367354 2 C -0.044922 -0.035417 -0.035417 3 C 0.006071 -0.005170 -0.005170 4 H 0.000182 0.002289 0.002289 5 H -0.000218 -0.000116 -0.000116 6 H -0.000246 0.002984 0.002984 7 Br 34.999724 -0.039411 -0.039411 8 H -0.039411 0.541647 -0.034235 9 H -0.039411 -0.034235 0.541647 Mulliken charges: 1 1 C -0.324780 2 C -0.059812 3 C -0.329847 4 H 0.138064 5 H 0.149184 6 H 0.159306 7 Br -0.132265 8 H 0.200074 9 H 0.200074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075369 2 C 0.099494 3 C -0.042598 7 Br -0.132265 Electronic spatial extent (au): = 638.9378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8483 Y= 1.5312 Z= 0.0000 Tot= 1.7505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3188 YY= -34.2766 ZZ= -38.3911 XY= -0.3147 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0100 YY= 2.0522 ZZ= -2.0622 XY= -0.3147 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.8649 YYY= -21.7424 ZZZ= 0.0000 XYY= -9.9582 XXY= -8.3276 XXZ= 0.0000 XZZ= -12.0350 YZZ= -8.3547 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.9058 YYYY= -290.3954 ZZZZ= -47.5617 XXXY= -129.7521 XXXZ= 0.0000 YYYX= -129.1553 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.8636 XXZZ= -88.6394 YYZZ= -61.5936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -51.4773 N-N= 2.185016981731D+02 E-N=-6.842155502187D+03 KE= 2.672261665373D+03 Symmetry A' KE= 2.290985444922D+03 Symmetry A" KE= 3.812762204508D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C3H5Br1\AVANAARTSEN\27-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\3-bromoprop-1-ene\\0,1\C \C,1,1.54\C,2,1.309,1,120.\H,3,1.09,2,120.,1,0.,0\H,3,1.09,2,120.,1,-1 80.,0\H,2,1.09,1,120.,3,180.,0\Br,1,1.91,2,109.47122063,3,180.,0\H,1,1 .09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=E M64L-G09RevD.01\State=1-A'\HF=-2689.0010644\RMSD=2.863e-09\Dipole=0.63 8203,0.,0.2588484\Quadrupole=1.4478944,-1.5332136,0.0853192,0.,-0.4085 466,0.\PG=CS [SG(C3H3Br1),X(H2)]\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:09:03 2019.