Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135430/Gau-1982018.inp" -scrdir="/scratch/webmo-1704971/135430/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1982019. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-May-2024 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 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; ---------------------- C5H11Br 2-bromopentane ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 Br 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53173 B2 1.5328 B3 1.52593 B4 1.52164 B5 1.09324 B6 1.09829 B7 1.09473 B8 2.01181 B9 1.09256 B10 1.10196 B11 1.09814 B12 1.09594 B13 1.0994 B14 1.09558 B15 1.09688 B16 1.09715 A1 112.6366 A2 115.37925 A3 113.90743 A4 111.39237 A5 109.42936 A6 110.99526 A7 109.81973 A8 110.80932 A9 109.0571 A10 110.12311 A11 109.96571 A12 109.57041 A13 111.14806 A14 111.17288 A15 111.46397 D1 -178.15749 D2 174.86343 D3 178.82974 D4 -61.38287 D5 58.03222 D6 -63.7493 D7 48.90125 D8 -58.42799 D9 57.929 D10 121.73224 D11 -121.68554 D12 -179.92965 D13 -60.05898 D14 59.9615 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 1.531728 3 6 0 1.414721 0.000000 2.121680 4 6 0 1.488011 -0.044327 3.645202 5 6 0 2.902960 -0.167627 4.191180 6 1 0 2.909321 -0.175000 5.284372 7 1 0 3.351016 -1.105509 3.836401 8 1 0 3.529161 0.662539 3.848947 9 35 0 0.663683 1.620891 4.416512 10 1 0 0.845650 -0.834077 4.041880 11 1 0 1.956693 -0.887394 1.756841 12 1 0 1.974136 0.873745 1.761783 13 1 0 -0.541764 0.876087 1.905944 14 1 0 -0.544109 -0.881486 1.899990 15 1 0 -1.021795 0.001255 -0.395263 16 1 0 0.510504 0.886325 -0.396173 17 1 0 0.511125 -0.883923 -0.401466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531728 0.000000 3 C 2.550091 1.532801 0.000000 4 C 3.937466 2.585133 1.525927 0.000000 5 C 5.101104 3.940553 2.554561 1.521636 0.000000 6 H 6.034846 4.751538 3.502439 2.173495 1.093236 7 H 5.212430 4.214614 2.812766 2.152545 1.098292 8 H 5.263870 4.273574 2.809495 2.169669 1.094726 9 Br 4.751141 3.374869 2.908195 2.011811 2.874705 10 H 4.212790 2.776989 2.169491 1.092560 2.167711 11 H 2.775357 2.160276 1.101957 2.120455 2.709149 12 H 2.786489 2.171075 1.098136 2.150917 2.801632 13 H 2.166485 1.095935 2.154507 2.827042 4.263539 14 H 2.164032 1.099404 2.159440 2.806441 4.200171 15 H 1.095582 2.181138 3.503087 4.756738 6.038848 16 H 1.096877 2.182428 2.818292 4.260792 5.280007 17 H 1.097153 2.186277 2.822069 4.246734 5.227461 6 7 8 9 10 6 H 0.000000 7 H 1.776953 0.000000 8 H 1.773730 1.777044 0.000000 9 Br 3.003547 3.871891 3.074334 0.000000 10 H 2.497381 2.528390 3.078687 2.490046 0.000000 11 H 3.722698 2.513220 3.041685 3.877785 2.541390 12 H 3.792502 3.180768 2.611315 3.053375 3.064144 13 H 4.942525 4.775680 4.515893 2.882844 3.067866 14 H 4.886650 4.355671 4.772209 3.748805 2.553697 15 H 6.909631 6.184932 6.257940 5.349508 4.886038 16 H 6.256943 5.472713 5.213772 4.870831 4.771627 17 H 6.211495 5.106231 5.437471 5.432336 4.456199 11 12 13 14 15 11 H 0.000000 12 H 1.761232 0.000000 13 H 3.061761 2.520027 0.000000 14 H 2.504903 3.072702 1.757585 0.000000 15 H 3.780561 3.793374 2.508249 2.505115 0.000000 16 H 3.142135 2.607518 2.531228 3.083785 1.769545 17 H 2.597685 3.147926 3.087127 2.531843 1.770148 16 17 16 H 0.000000 17 H 1.770256 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420553 -0.423505 -0.211525 2 6 0 2.009869 -0.376027 0.383377 3 6 0 1.167487 0.770664 -0.186685 4 6 0 -0.236623 0.903046 0.395899 5 6 0 -0.998199 2.122828 -0.101605 6 1 0 -2.003934 2.166228 0.324750 7 1 0 -0.459206 3.034158 0.190301 8 1 0 -1.087088 2.111623 -1.192659 9 35 0 -1.317745 -0.733617 -0.051197 10 1 0 -0.207688 0.878704 1.487804 11 1 0 1.679368 1.726179 0.011502 12 1 0 1.094721 0.679391 -1.278599 13 1 0 1.493009 -1.324274 0.196945 14 1 0 2.074230 -0.267624 1.475529 15 1 0 4.000162 -1.251513 0.211270 16 1 0 3.387418 -0.562492 -1.299056 17 1 0 3.971551 0.504180 -0.012664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2428481 1.1868238 0.9139141 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 420.5550081111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 7.45D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34111187. 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) = -2768.88101858 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 127 NOA= 38 NOB= 38 NVA= 89 NVB= 89 **** Warning!!: The largest alpha MO coefficient is 0.19724188D+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 canonical form, NReq=36943488. 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.13D-13 3.33D-08 XBig12= 8.46D+00 6.12D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.13D-13 3.33D-08 XBig12= 1.02D-02 3.98D-02. 3 vectors produced by pass 2 Test12= 1.13D-13 3.33D-08 XBig12= 2.15D-05 2.15D-03. 3 vectors produced by pass 3 Test12= 1.13D-13 3.33D-08 XBig12= 4.34D-08 8.07D-05. 3 vectors produced by pass 4 Test12= 1.13D-13 3.33D-08 XBig12= 1.59D-10 4.29D-06. 3 vectors produced by pass 5 Test12= 1.13D-13 3.33D-08 XBig12= 2.35D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 174.4315 Anisotropy = 23.3447 XX= 187.3216 YX= -6.0577 ZX= -5.2383 XY= -1.7832 YY= 167.3928 ZY= -1.8448 XZ= -8.1753 YZ= -0.2445 ZZ= 168.5800 Eigenvalues: 164.4700 168.8298 189.9946 2 C Isotropic = 165.0035 Anisotropy = 17.6163 XX= 172.4173 YX= -6.3504 ZX= -2.4705 XY= -9.4857 YY= 160.9098 ZY= -5.0452 XZ= 0.2492 YZ= -7.9825 ZZ= 161.6835 Eigenvalues: 152.4765 165.7864 176.7477 3 C Isotropic = 146.1610 Anisotropy = 35.4587 XX= 168.1853 YX= -0.7633 ZX= -7.1755 XY= -8.4251 YY= 140.2043 ZY= -3.4811 XZ= -5.7106 YZ= -2.7608 ZZ= 130.0934 Eigenvalues: 127.8135 140.8694 169.8001 4 C Isotropic = 125.1332 Anisotropy = 51.8583 XX= 139.1316 YX= 11.7558 ZX= 7.1265 XY= 14.1241 YY= 145.7528 ZY= 15.2154 XZ= 3.5260 YZ= 17.7962 ZZ= 90.5151 Eigenvalues: 85.9019 129.7923 159.7054 5 C Isotropic = 161.7860 Anisotropy = 39.5431 XX= 159.5818 YX= -9.5720 ZX= 4.1295 XY= -7.8568 YY= 184.1730 ZY= -3.6023 XZ= 7.4482 YZ= -8.3242 ZZ= 141.6033 Eigenvalues: 139.6338 157.5762 188.1481 6 H Isotropic = 30.4407 Anisotropy = 8.9593 XX= 33.4473 YX= -2.6354 ZX= -2.6878 XY= -4.1103 YY= 31.6265 ZY= 0.6263 XZ= -1.5428 YZ= 0.3043 ZZ= 26.2484 Eigenvalues: 25.6317 29.2769 36.4136 7 H Isotropic = 30.8989 Anisotropy = 10.3097 XX= 28.5721 YX= 0.4016 ZX= 0.8154 XY= 1.5345 YY= 37.4840 ZY= 1.7106 XZ= 0.3383 YZ= 1.0427 ZZ= 26.6407 Eigenvalues: 26.3715 28.5532 37.7721 8 H Isotropic = 30.5927 Anisotropy = 6.8423 XX= 28.4100 YX= -1.1972 ZX= 2.0042 XY= -1.4696 YY= 31.0964 ZY= -3.3633 XZ= 1.3676 YZ= -2.0816 ZZ= 32.2717 Eigenvalues: 27.7246 28.8992 35.1542 9 Br Isotropic = 2255.2310 Anisotropy = 1148.4678 XX= 2191.3443 YX= 519.3155 ZX= 148.1549 XY= 493.3724 YY= 2591.0221 ZY= 224.9023 XZ= 170.6871 YZ= 277.9526 ZZ= 1983.3265 Eigenvalues: 1845.2011 1899.6157 3020.8761 10 H Isotropic = 28.0774 Anisotropy = 7.8953 XX= 26.0633 YX= 1.5981 ZX= 1.7936 XY= 1.4579 YY= 27.6516 ZY= 3.5659 XZ= 1.3273 YZ= 3.0898 ZZ= 30.5172 Eigenvalues: 25.0441 25.8471 33.3409 11 H Isotropic = 30.4986 Anisotropy = 6.3571 XX= 33.1151 YX= 1.9251 ZX= 0.4282 XY= 1.4734 YY= 32.9270 ZY= 0.3676 XZ= 0.0940 YZ= 0.1199 ZZ= 25.4536 Eigenvalues: 25.4399 31.3192 34.7366 12 H Isotropic = 30.4837 Anisotropy = 4.0180 XX= 31.7464 YX= -0.8203 ZX= -1.5178 XY= -0.4006 YY= 27.4959 ZY= -1.7125 XZ= -0.5468 YZ= -1.2612 ZZ= 32.2089 Eigenvalues: 26.9046 31.3842 33.1624 13 H Isotropic = 30.1251 Anisotropy = 6.9376 XX= 34.5228 YX= 0.5437 ZX= 0.3479 XY= 1.0610 YY= 31.9168 ZY= 0.2471 XZ= -0.4914 YZ= -0.0500 ZZ= 23.9358 Eigenvalues: 23.9340 31.6912 34.7502 14 H Isotropic = 30.8573 Anisotropy = 6.6607 XX= 31.3410 YX= -1.7790 ZX= 0.7691 XY= -1.1648 YY= 26.3205 ZY= -1.0363 XZ= 1.1490 YZ= -0.5358 ZZ= 34.9103 Eigenvalues: 25.8916 31.3826 35.2977 15 H Isotropic = 31.0340 Anisotropy = 10.1100 XX= 33.9909 YX= -5.1506 ZX= 1.2130 XY= -4.0484 YY= 31.3292 ZY= -2.0720 XZ= 0.4577 YZ= -1.6807 ZZ= 27.7819 Eigenvalues: 26.6609 28.6671 37.7740 16 H Isotropic = 31.2814 Anisotropy = 8.0569 XX= 31.1193 YX= -1.0378 ZX= -3.0262 XY= -1.0324 YY= 27.6641 ZY= 1.4479 XZ= -1.9323 YZ= 1.7380 ZZ= 35.0609 Eigenvalues: 27.2484 29.9432 36.6527 17 H Isotropic = 31.2908 Anisotropy = 8.4971 XX= 34.6770 YX= 3.8078 ZX= 0.2836 XY= 3.0389 YY= 31.7106 ZY= 1.1760 XZ= -0.0680 YZ= 0.4597 ZZ= 27.4847 Eigenvalues: 27.2763 29.6406 36.9555 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88613 -61.84830 -56.36866 -56.36511 -56.36501 Alpha occ. eigenvalues -- -10.24755 -10.19422 -10.19064 -10.18360 -10.17670 Alpha occ. eigenvalues -- -8.55923 -6.51237 -6.50055 -6.50048 -2.62809 Alpha occ. eigenvalues -- -2.62481 -2.62475 -2.61533 -2.61532 -0.83155 Alpha occ. eigenvalues -- -0.77094 -0.72173 -0.68826 -0.60298 -0.57699 Alpha occ. eigenvalues -- -0.47951 -0.45375 -0.43780 -0.42260 -0.40396 Alpha occ. eigenvalues -- -0.38935 -0.37087 -0.34550 -0.33819 -0.33301 Alpha occ. eigenvalues -- -0.32688 -0.26535 -0.26370 Alpha virt. eigenvalues -- 0.00311 0.08644 0.10541 0.11785 0.14131 Alpha virt. eigenvalues -- 0.14951 0.16327 0.16664 0.16855 0.18262 Alpha virt. eigenvalues -- 0.19174 0.19449 0.21073 0.23766 0.25466 Alpha virt. eigenvalues -- 0.25919 0.31273 0.42608 0.43283 0.45742 Alpha virt. eigenvalues -- 0.46971 0.47643 0.50414 0.51975 0.52599 Alpha virt. eigenvalues -- 0.54682 0.55954 0.56638 0.57432 0.64138 Alpha virt. eigenvalues -- 0.64996 0.67450 0.69284 0.72448 0.75725 Alpha virt. eigenvalues -- 0.78486 0.79788 0.84200 0.85859 0.87993 Alpha virt. eigenvalues -- 0.89175 0.89332 0.90911 0.92305 0.93048 Alpha virt. eigenvalues -- 0.94276 0.95805 0.96700 0.98732 1.00889 Alpha virt. eigenvalues -- 1.07690 1.11503 1.33996 1.40378 1.42864 Alpha virt. eigenvalues -- 1.47284 1.51961 1.56663 1.60806 1.71143 Alpha virt. eigenvalues -- 1.78792 1.80145 1.88060 1.89508 1.93752 Alpha virt. eigenvalues -- 1.95465 1.98189 1.99532 1.99847 2.08516 Alpha virt. eigenvalues -- 2.18438 2.20706 2.24073 2.29823 2.31530 Alpha virt. eigenvalues -- 2.36801 2.40849 2.42390 2.57083 2.57229 Alpha virt. eigenvalues -- 2.73210 2.77217 4.10683 4.20221 4.30687 Alpha virt. eigenvalues -- 4.40599 4.53300 8.65839 73.38250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063333 0.369581 -0.042089 0.003711 -0.000119 0.000001 2 C 0.369581 4.966659 0.386835 -0.034938 0.003902 -0.000122 3 C -0.042089 0.386835 5.049937 0.360281 -0.043839 0.004439 4 C 0.003711 -0.034938 0.360281 4.977253 0.357594 -0.027506 5 C -0.000119 0.003902 -0.043839 0.357594 5.127312 0.372872 6 H 0.000001 -0.000122 0.004439 -0.027506 0.372872 0.541168 7 H -0.000004 -0.000055 -0.003147 -0.029866 0.354503 -0.027990 8 H -0.000000 0.000018 -0.005616 -0.033533 0.375755 -0.028105 9 Br 0.000168 -0.011339 -0.051877 0.255315 -0.055932 -0.000170 10 H -0.000009 -0.004263 -0.046943 0.371632 -0.044337 -0.003281 11 H -0.003017 -0.039643 0.357025 -0.037484 -0.003503 -0.000044 12 H -0.003038 -0.037314 0.368448 -0.037839 -0.004285 -0.000074 13 H -0.034681 0.379152 -0.039234 -0.005762 0.000128 0.000003 14 H -0.038282 0.375847 -0.042775 -0.003595 0.000051 0.000000 15 H 0.374002 -0.027575 0.004064 -0.000124 0.000001 -0.000000 16 H 0.378470 -0.035035 -0.004721 0.000062 0.000001 0.000000 17 H 0.376667 -0.034693 -0.004672 -0.000011 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.000004 -0.000000 0.000168 -0.000009 -0.003017 -0.003038 2 C -0.000055 0.000018 -0.011339 -0.004263 -0.039643 -0.037314 3 C -0.003147 -0.005616 -0.051877 -0.046943 0.357025 0.368448 4 C -0.029866 -0.033533 0.255315 0.371632 -0.037484 -0.037839 5 C 0.354503 0.375755 -0.055932 -0.044337 -0.003503 -0.004285 6 H -0.027990 -0.028105 -0.000170 -0.003281 -0.000044 -0.000074 7 H 0.577899 -0.028598 0.005333 -0.001974 0.003914 -0.000082 8 H -0.028598 0.545374 -0.000886 0.005203 -0.000121 0.004751 9 Br 0.005333 -0.000886 35.060315 -0.045099 0.005168 -0.001410 10 H -0.001974 0.005203 -0.045099 0.583532 -0.002006 0.005966 11 H 0.003914 -0.000121 0.005168 -0.002006 0.611470 -0.035369 12 H -0.000082 0.004751 -0.001410 0.005966 -0.035369 0.584203 13 H -0.000009 0.000005 0.014040 -0.000184 0.005597 -0.004687 14 H -0.000002 0.000007 0.000046 0.005571 -0.004872 0.005640 15 H 0.000000 0.000000 0.000009 -0.000000 -0.000029 -0.000034 16 H 0.000000 -0.000001 0.000030 0.000009 -0.000345 0.004665 17 H 0.000000 0.000000 -0.000006 0.000004 0.004660 -0.000336 13 14 15 16 17 1 C -0.034681 -0.038282 0.374002 0.378470 0.376667 2 C 0.379152 0.375847 -0.027575 -0.035035 -0.034693 3 C -0.039234 -0.042775 0.004064 -0.004721 -0.004672 4 C -0.005762 -0.003595 -0.000124 0.000062 -0.000011 5 C 0.000128 0.000051 0.000001 0.000001 -0.000003 6 H 0.000003 0.000000 -0.000000 0.000000 0.000000 7 H -0.000009 -0.000002 0.000000 0.000000 0.000000 8 H 0.000005 0.000007 0.000000 -0.000001 0.000000 9 Br 0.014040 0.000046 0.000009 0.000030 -0.000006 10 H -0.000184 0.005571 -0.000000 0.000009 0.000004 11 H 0.005597 -0.004872 -0.000029 -0.000345 0.004660 12 H -0.004687 0.005640 -0.000034 0.004665 -0.000336 13 H 0.561350 -0.036409 -0.002466 -0.004122 0.004726 14 H -0.036409 0.610104 -0.002754 0.005183 -0.004459 15 H -0.002466 -0.002754 0.569001 -0.030363 -0.031081 16 H -0.004122 0.005183 -0.030363 0.573421 -0.033027 17 H 0.004726 -0.004459 -0.031081 -0.033027 0.581985 Mulliken charges: 1 1 C -0.444695 2 C -0.257017 3 C -0.246116 4 C -0.115190 5 C -0.440101 6 H 0.168806 7 H 0.150078 8 H 0.165746 9 Br -0.173705 10 H 0.176181 11 H 0.138602 12 H 0.150794 13 H 0.162554 14 H 0.130699 15 H 0.147347 16 H 0.145772 17 H 0.140246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011330 2 C 0.036236 3 C 0.043281 4 C 0.060991 5 C 0.044528 9 Br -0.173705 Electronic spatial extent (au): = 1270.0492 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3143 Y= 1.7648 Z= 0.3683 Tot= 2.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8687 YY= -49.9624 ZZ= -51.2964 XY= -1.0124 XZ= 0.1338 YZ= 0.6943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4929 YY= 1.4134 ZZ= 0.0795 XY= -1.0124 XZ= 0.1338 YZ= 0.6943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.4417 YYY= -21.0106 ZZZ= -1.2488 XYY= -15.0901 XXY= -7.4655 XXZ= 0.3045 XZZ= -13.2961 YZZ= -6.2273 YYZ= -0.2690 XYZ= -0.6888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.6022 YYYY= -414.2066 ZZZZ= -104.5220 XXXY= 29.3596 XXXZ= 7.4389 YYYX= 34.2430 YYYZ= 4.5319 ZZZX= 1.3406 ZZZY= 1.5130 XXYY= -239.7357 XXZZ= -198.4318 YYZZ= -89.4121 XXYZ= 2.2699 YYXZ= 3.3144 ZZXY= 8.3861 N-N= 4.205550081111D+02 E-N=-7.430385920243D+03 KE= 2.751129124197D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C5H11Br1\ANZOVINO\31-May-2024\ 0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C5H11Br 2-bromopentane\\0, 1\C\C,1,1.531728402\C,2,1.532800824,1,112.6366031\C,3,1.52592726,2,115 .3792458,1,-178.1574895,0\C,4,1.52163608,3,113.9074258,2,174.8634299,0 \H,5,1.093236039,4,111.3923658,3,178.8297432,0\H,5,1.098291826,4,109.4 293556,3,-61.38286528,0\H,5,1.094726284,4,110.995263,3,58.03222286,0\B r,4,2.011811469,3,109.8197275,2,-63.74930234,0\H,4,1.092559516,3,110.8 093249,2,48.90125184,0\H,3,1.101956968,2,109.0571025,1,-58.42798826,0\ H,3,1.098135618,2,110.1231112,1,57.92900026,0\H,2,1.095935,1,109.96571 24,3,121.7322354,0\H,2,1.099404175,1,109.5704057,3,-121.6855354,0\H,1, 1.095581787,2,111.1480559,3,-179.9296474,0\H,1,1.096876926,2,111.17287 63,3,-60.05897528,0\H,1,1.097152657,2,111.4639729,3,59.96150134,0\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-2768.8810186\RMSD=4.752e-09\Dipole =0.3626579,-0.6929638,-0.3984147\Quadrupole=0.450179,0.4970798,-0.9472 588,-0.5471295,0.5492475,-0.8592103\PG=C01 [X(C5H11Br1)]\\@ The archive entry for this job was punched. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 34.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:12:29 2024.