Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135428/Gau-1981915.inp" -scrdir="/scratch/webmo-1704971/135428/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1981916. 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; --------------------- C5H10 trans-2-pentene --------------------- 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 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50239 B2 1.33566 B3 1.50502 B4 1.53838 B5 1.09612 B6 1.09572 B7 1.09681 B8 1.10066 B9 1.09768 B10 1.09308 B11 1.09218 B12 1.09547 B13 1.09869 B14 1.09872 A1 125.34455 A2 125.4447 A3 112.87202 A4 111.11897 A5 110.91901 A6 111.13457 A7 109.43105 A8 109.6121 A9 118.73475 A10 116.0356 A11 111.52933 A12 111.33681 A13 111.34749 D1 -179.54869 D2 119.2514 D3 178.17554 D4 -61.45537 D5 58.22431 D6 -119.70587 D7 -3.38926 D8 -0.3768 D9 179.83987 D10 0.28004 D11 120.93579 D12 -120.36021 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 1.502387 3 6 0 1.089478 0.000000 2.275053 4 6 0 1.092131 -0.009658 3.780041 5 6 0 1.791424 -1.246970 4.368808 6 1 0 1.805264 -1.208956 5.464183 7 1 0 1.279681 -2.167060 4.065241 8 1 0 2.830310 -1.315647 4.023870 9 1 0 1.603023 0.891871 4.151092 10 1 0 0.060324 0.044390 4.150651 11 1 0 2.072581 -0.006303 1.797256 12 1 0 -0.981341 0.002743 1.981776 13 1 0 1.019027 -0.004981 -0.402013 14 1 0 -0.526099 -0.877802 -0.399759 15 1 0 -0.517228 0.882999 -0.399959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502387 0.000000 3 C 2.522465 1.335655 0.000000 4 C 3.934660 2.525975 1.505022 0.000000 5 C 4.883710 3.602847 2.536035 1.538376 0.000000 6 H 5.880293 4.518449 3.484893 2.187055 1.096122 7 H 4.781204 3.591929 2.817285 2.184238 1.095718 8 H 5.092456 4.012413 2.796387 2.187768 1.096806 9 H 4.538357 3.221918 2.139786 1.100656 2.158133 10 H 4.151326 2.649323 2.139859 1.097678 2.170693 11 H 2.743312 2.093461 1.093079 2.211952 2.869004 12 H 2.211442 1.092178 2.091486 2.744667 3.866256 13 H 1.095470 2.159902 2.677997 4.182695 4.989977 14 H 1.098692 2.159971 3.245804 4.565421 5.314737 15 H 1.098717 2.160122 3.242974 4.567195 5.710322 6 7 8 9 10 6 H 0.000000 7 H 1.775173 0.000000 8 H 1.771046 1.769481 0.000000 9 H 2.485676 3.077170 2.528943 0.000000 10 H 2.518146 2.526784 3.088461 1.760155 0.000000 11 H 3.868357 3.231302 2.691903 2.562762 3.096807 12 H 4.621747 3.763122 4.520728 3.489330 2.406412 13 H 6.039866 4.969797 4.958531 4.677195 4.652773 14 H 6.319077 4.985905 5.570069 5.326833 4.679803 15 H 6.645179 5.698223 5.967437 5.020718 4.663140 11 12 13 14 15 11 H 0.000000 12 H 3.059505 0.000000 13 H 2.438598 3.111909 0.000000 14 H 3.512765 2.579595 1.774609 0.000000 15 H 3.510801 2.581261 1.774427 1.760823 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534295 -0.269221 0.054386 2 6 0 -1.172123 0.337116 0.238800 3 6 0 -0.065406 -0.037914 -0.408120 4 6 0 1.302020 0.561397 -0.218219 5 6 0 2.340771 -0.462272 0.271370 6 1 0 3.331573 -0.003718 0.368952 7 1 0 2.056371 -0.872234 1.246893 8 1 0 2.428882 -1.301989 -0.428699 9 1 0 1.650952 0.986823 -1.171478 10 1 0 1.242711 1.397311 0.490744 11 1 0 -0.130862 -0.854723 -1.131555 12 1 0 -1.103864 1.151096 0.963803 13 1 0 -2.517908 -1.077217 -0.685161 14 1 0 -2.919608 -0.680914 0.997343 15 1 0 -3.264046 0.480933 -0.280145 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1769487 2.0739770 2.0178288 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1755285519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.37D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=11319358. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.540439861 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 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=13361838. 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= 5.00D-14 3.33D-08 XBig12= 5.44D+00 6.35D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.00D-14 3.33D-08 XBig12= 6.29D-03 2.80D-02. 3 vectors produced by pass 2 Test12= 5.00D-14 3.33D-08 XBig12= 1.62D-05 1.93D-03. 3 vectors produced by pass 3 Test12= 5.00D-14 3.33D-08 XBig12= 2.74D-08 5.86D-05. 3 vectors produced by pass 4 Test12= 5.00D-14 3.33D-08 XBig12= 2.74D-11 1.26D-06. 2 vectors produced by pass 5 Test12= 5.00D-14 3.33D-08 XBig12= 3.63D-14 5.72D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 17 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 170.2893 Anisotropy = 28.1541 XX= 182.3959 YX= 11.0025 ZX= 4.2512 XY= 11.0338 YY= 166.8655 ZY= 2.6458 XZ= 4.4793 YZ= 2.6857 ZZ= 161.6066 Eigenvalues: 160.4760 161.3332 189.0587 2 C Isotropic = 70.1623 Anisotropy = 124.2675 XX= 62.5768 YX= -47.6907 ZX= -19.0425 XY= -45.5700 YY= 58.6355 ZY= -74.0222 XZ= -14.2413 YZ= -73.7811 ZZ= 89.2747 Eigenvalues: -26.4251 83.9048 153.0073 3 C Isotropic = 62.7749 Anisotropy = 121.9724 XX= 63.7365 YX= -49.7673 ZX= -15.4540 XY= -41.1499 YY= 48.6952 ZY= -77.3004 XZ= -16.7402 YZ= -75.4800 ZZ= 75.8929 Eigenvalues: -36.0857 80.3205 144.0898 4 C Isotropic = 160.3342 Anisotropy = 20.5842 XX= 170.2711 YX= 7.0356 ZX= 3.5615 XY= 5.6884 YY= 158.8890 ZY= 1.9874 XZ= 5.3698 YZ= 0.4256 ZZ= 151.8427 Eigenvalues: 150.8074 156.1383 174.0570 5 C Isotropic = 173.4989 Anisotropy = 21.7730 XX= 181.2371 YX= -5.6699 ZX= 3.8436 XY= -10.3732 YY= 172.8462 ZY= -5.2820 XZ= 5.4722 YZ= -4.1259 ZZ= 166.4135 Eigenvalues: 163.9169 168.5655 188.0142 6 H Isotropic = 31.1300 Anisotropy = 9.1884 XX= 36.8264 YX= 1.7470 ZX= 1.5029 XY= 0.4605 YY= 28.9258 ZY= -0.1471 XZ= 1.8084 YZ= 0.0550 ZZ= 27.6377 Eigenvalues: 27.3115 28.8229 37.2556 7 H Isotropic = 31.2948 Anisotropy = 7.2959 XX= 29.6398 YX= -1.3058 ZX= 0.2502 XY= -0.6612 YY= 30.0104 ZY= -3.7148 XZ= 0.0507 YZ= -3.0297 ZZ= 34.2343 Eigenvalues: 27.7982 29.9276 36.1588 8 H Isotropic = 31.1852 Anisotropy = 7.5524 XX= 30.0205 YX= -2.8134 ZX= -0.7276 XY= -2.3102 YY= 33.3986 ZY= 3.6823 XZ= -0.0793 YZ= 2.5199 ZZ= 30.1363 Eigenvalues: 27.6640 29.6714 36.2201 9 H Isotropic = 30.0408 Anisotropy = 7.1019 XX= 29.7861 YX= 0.4892 ZX= -1.3291 XY= 1.1198 YY= 28.9748 ZY= -4.1362 XZ= -1.5774 YZ= -3.6314 ZZ= 31.3616 Eigenvalues: 26.0912 29.2559 34.7754 10 H Isotropic = 30.2384 Anisotropy = 5.5036 XX= 30.2338 YX= -0.3586 ZX= 0.8450 XY= -1.3739 YY= 32.5623 ZY= 3.1007 XZ= -0.1660 YZ= 2.2733 ZZ= 27.9192 Eigenvalues: 26.5657 30.2421 33.9075 11 H Isotropic = 26.6128 Anisotropy = 5.3167 XX= 30.0954 YX= -0.6126 ZX= -1.2015 XY= 0.2057 YY= 24.1881 ZY= -0.5344 XZ= 0.1697 YZ= -0.3398 ZZ= 25.5549 Eigenvalues: 24.0408 25.6403 30.1573 12 H Isotropic = 26.6713 Anisotropy = 5.1577 XX= 29.7689 YX= -0.8261 ZX= -1.7765 XY= 0.3385 YY= 25.0666 ZY= 0.0193 XZ= -0.7460 YZ= 0.4494 ZZ= 25.1785 Eigenvalues: 24.7596 25.1446 30.1098 13 H Isotropic = 30.7014 Anisotropy = 5.4893 XX= 30.6846 YX= 2.1891 ZX= 1.2469 XY= 0.3748 YY= 31.2338 ZY= 3.4064 XZ= -0.3636 YZ= 2.9332 ZZ= 30.1857 Eigenvalues: 27.4167 30.3265 34.3609 14 H Isotropic = 30.5479 Anisotropy = 7.7689 XX= 30.9974 YX= 2.0430 ZX= -3.1001 XY= 2.3560 YY= 28.6119 ZY= -2.5173 XZ= -2.5999 YZ= -1.7706 ZZ= 32.0344 Eigenvalues: 27.2387 28.6778 35.7272 15 H Isotropic = 30.5574 Anisotropy = 7.9955 XX= 33.7707 YX= -3.1513 ZX= 1.6431 XY= -2.5200 YY= 30.1480 ZY= -0.8307 XZ= 2.1104 YZ= -1.2303 ZZ= 27.7535 Eigenvalues: 27.1899 28.5945 35.8877 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18169 -10.17836 -10.17714 -10.17502 -10.17257 Alpha occ. eigenvalues -- -0.79650 -0.74702 -0.67442 -0.60174 -0.54169 Alpha occ. eigenvalues -- -0.44813 -0.44736 -0.40833 -0.40200 -0.39258 Alpha occ. eigenvalues -- -0.36331 -0.35377 -0.33529 -0.32534 -0.23531 Alpha virt. eigenvalues -- 0.03357 0.11361 0.11958 0.12274 0.15533 Alpha virt. eigenvalues -- 0.16874 0.17311 0.17783 0.18898 0.19048 Alpha virt. eigenvalues -- 0.19610 0.23500 0.26049 0.31754 0.43276 Alpha virt. eigenvalues -- 0.50514 0.51619 0.52924 0.53953 0.56669 Alpha virt. eigenvalues -- 0.59658 0.61136 0.63690 0.64886 0.70478 Alpha virt. eigenvalues -- 0.73658 0.76116 0.78111 0.80329 0.84072 Alpha virt. eigenvalues -- 0.87502 0.88775 0.88946 0.90078 0.91127 Alpha virt. eigenvalues -- 0.92908 0.94859 0.96264 0.97669 1.01803 Alpha virt. eigenvalues -- 1.12781 1.21287 1.28520 1.34460 1.40857 Alpha virt. eigenvalues -- 1.45542 1.54108 1.63004 1.65813 1.77607 Alpha virt. eigenvalues -- 1.80726 1.87260 1.92818 1.96167 1.97175 Alpha virt. eigenvalues -- 1.99743 2.07966 2.14749 2.22994 2.26817 Alpha virt. eigenvalues -- 2.29125 2.30127 2.33997 2.38605 2.43148 Alpha virt. eigenvalues -- 2.50418 2.60600 2.69237 2.85025 2.95246 Alpha virt. eigenvalues -- 4.11821 4.16997 4.28141 4.40096 4.48390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100608 0.368983 -0.025907 0.005644 -0.000139 0.000002 2 C 0.368983 4.822186 0.712652 -0.024290 -0.001568 -0.000020 3 C -0.025907 0.712652 4.821916 0.389187 -0.047475 0.004277 4 C 0.005644 -0.024290 0.389187 4.993046 0.360330 -0.026791 5 C -0.000139 -0.001568 -0.047475 0.360330 5.090488 0.366204 6 H 0.000002 -0.000020 0.004277 -0.026791 0.366204 0.580613 7 H -0.000048 0.001304 0.000037 -0.034969 0.374815 -0.029644 8 H 0.000004 0.000157 -0.003743 -0.036192 0.377966 -0.031096 9 H -0.000204 -0.000174 -0.034630 0.368816 -0.045160 -0.002517 10 H 0.000118 -0.006366 -0.041313 0.372518 -0.035767 -0.002589 11 H -0.012355 -0.046761 0.358926 -0.058954 -0.001237 -0.000096 12 H -0.059037 0.363475 -0.045627 -0.013149 0.000261 -0.000012 13 H 0.373198 -0.035573 -0.005637 0.000059 -0.000001 0.000000 14 H 0.367638 -0.030733 -0.000903 -0.000115 0.000017 -0.000000 15 H 0.367186 -0.030636 -0.000829 -0.000189 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000048 0.000004 -0.000204 0.000118 -0.012355 -0.059037 2 C 0.001304 0.000157 -0.000174 -0.006366 -0.046761 0.363475 3 C 0.000037 -0.003743 -0.034630 -0.041313 0.358926 -0.045627 4 C -0.034969 -0.036192 0.368816 0.372518 -0.058954 -0.013149 5 C 0.374815 0.377966 -0.045160 -0.035767 -0.001237 0.000261 6 H -0.029644 -0.031096 -0.002517 -0.002589 -0.000096 -0.000012 7 H 0.569953 -0.031708 0.005511 -0.004313 -0.000110 0.000064 8 H -0.031708 0.577269 -0.003917 0.004988 0.003818 0.000020 9 H 0.005511 -0.003917 0.610051 -0.036465 -0.001623 0.000187 10 H -0.004313 0.004988 -0.036465 0.599001 0.005420 0.007793 11 H -0.000110 0.003818 -0.001623 0.005420 0.626711 0.007224 12 H 0.000064 0.000020 0.000187 0.007793 0.007224 0.619773 13 H 0.000001 -0.000000 0.000000 0.000018 0.007367 0.004742 14 H -0.000005 -0.000000 -0.000004 0.000002 0.000161 -0.000669 15 H 0.000001 0.000000 0.000021 -0.000003 0.000178 -0.000565 13 14 15 1 C 0.373198 0.367638 0.367186 2 C -0.035573 -0.030733 -0.030636 3 C -0.005637 -0.000903 -0.000829 4 C 0.000059 -0.000115 -0.000189 5 C -0.000001 0.000017 -0.000004 6 H 0.000000 -0.000000 0.000000 7 H 0.000001 -0.000005 0.000001 8 H -0.000000 -0.000000 0.000000 9 H 0.000000 -0.000004 0.000021 10 H 0.000018 0.000002 -0.000003 11 H 0.007367 0.000161 0.000178 12 H 0.004742 -0.000669 -0.000565 13 H 0.562743 -0.028624 -0.028736 14 H -0.028624 0.577899 -0.037284 15 H -0.028736 -0.037284 0.578111 Mulliken charges: 1 1 C -0.485692 2 C -0.092636 3 C -0.080932 4 C -0.294952 5 C -0.438730 6 H 0.141670 7 H 0.149111 8 H 0.142434 9 H 0.140108 10 H 0.136957 11 H 0.111331 12 H 0.115520 13 H 0.150442 14 H 0.152620 15 H 0.152749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029881 2 C 0.022884 3 C 0.030399 4 C -0.017886 5 C -0.005516 Electronic spatial extent (au): = 662.1912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0357 Y= 0.0144 Z= 0.0172 Tot= 0.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9101 YY= -33.1393 ZZ= -32.9906 XY= 0.3065 XZ= -0.6301 YZ= 1.1142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7699 YY= -0.4593 ZZ= -0.3106 XY= 0.3065 XZ= -0.6301 YZ= 1.1142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5038 YYY= 0.0211 ZZZ= 0.3734 XYY= -0.2878 XXY= 1.3853 XXZ= 0.2569 XZZ= 0.0589 YZZ= -0.5877 YYZ= 0.0479 XYZ= -0.3374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.6722 YYYY= -99.6687 ZZZZ= -76.9721 XXXY= 1.3715 XXXZ= -2.0261 YYYX= 0.2424 YYYZ= 2.9041 ZZZX= -2.0679 ZZZY= 0.3562 XXYY= -138.7777 XXZZ= -134.6892 YYZZ= -27.5595 XXYZ= 0.3227 YYXZ= -0.5538 ZZXY= 1.1077 N-N= 1.681755285519D+02 E-N=-7.900809199738D+02 KE= 1.945121986186D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C5H10\ANZOVINO\31-May-2024\0\\ #N B3LYP/6-31G(d) NMR Geom=Connectivity\\C5H10 trans-2-pentene\\0,1\C\ C,1,1.502386647\C,2,1.335655459,1,125.3445533\C,3,1.505021571,2,125.44 46955,1,-179.5486889,0\C,4,1.538375523,3,112.8720194,2,119.2514024,0\H ,5,1.096121627,4,111.1189653,3,178.1755404,0\H,5,1.095718238,4,110.919 0127,3,-61.45536803,0\H,5,1.096805996,4,111.1345679,3,58.22430646,0\H, 4,1.10065644,3,109.4310534,2,-119.7058731,0\H,4,1.097677954,3,109.6121 001,2,-3.38926407,0\H,3,1.0930788,2,118.7347451,1,-0.3767975,0\H,2,1.0 9217776,1,116.0356038,3,179.8398712,0\H,1,1.095469925,2,111.5293288,3, 0.28003968,0\H,1,1.098692093,2,111.336806,3,120.9357911,0\H,1,1.098716 768,2,111.3474924,3,-120.3602079,0\\Version=ES64L-G16RevC.01\State=1-A \HF=-196.5404399\RMSD=1.537e-09\Dipole=-0.0134059,0.0016402,-0.00963\Q uadrupole=0.678567,-1.2346057,0.5560387,0.138083,0.1796984,0.0895493\P G=C01 [X(C5H10)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:11:06 2024.