Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135431/Gau-1982073.inp" -scrdir="/scratch/webmo-1704971/135431/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1982074. 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 1-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 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 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 1.53164 B2 1.54084 B3 1.50434 B4 1.33353 B5 1.08688 B6 1.08855 B7 1.09205 B8 1.10146 B9 1.09836 B10 1.09789 B11 1.0991 B12 1.0959 B13 1.09697 B14 1.09709 A1 112.90892 A2 113.03934 A3 125.39829 A4 121.89699 A5 121.63843 A6 115.67222 A7 108.41179 A8 109.62402 A9 109.88639 A10 109.55404 A11 111.3385 A12 111.20029 A13 111.20929 D1 -178.08119 D2 -119.21076 D3 179.50424 D4 -0.71509 D5 59.96587 D6 -56.65388 D7 59.19404 D8 121.82251 D9 -121.92377 D10 -179.91838 D11 -59.84374 D12 59.95463 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 1.531645 3 6 0 1.419305 0.000000 2.131443 4 6 0 1.423031 -0.046353 3.635069 5 6 0 1.943023 0.885050 4.435318 6 1 0 1.907065 0.797115 5.518043 7 1 0 2.429813 1.773332 4.036663 8 1 0 0.942720 -0.919001 4.082684 9 1 0 1.963378 -0.873020 1.737703 10 1 0 1.965338 0.888596 1.786992 11 1 0 -0.544387 0.877237 1.905100 12 1 0 -0.547673 -0.879060 1.899508 13 1 0 -1.020772 0.001454 -0.398773 14 1 0 0.513777 0.884309 -0.396695 15 1 0 0.512090 -0.885347 -0.396900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531645 0.000000 3 C 2.560757 1.540839 0.000000 4 C 3.903959 2.539992 1.504345 0.000000 5 C 4.922469 3.604160 2.522981 1.333529 0.000000 6 H 5.892460 4.490396 3.513170 2.119273 1.086885 7 H 5.034218 3.914565 2.792078 2.118051 1.088548 8 H 4.289708 2.870729 2.208855 1.092050 2.092739 9 H 2.763446 2.158583 1.101458 2.139007 3.219992 10 H 2.800982 2.171949 1.098363 2.140937 2.648422 11 H 2.166866 1.097894 2.162606 2.777867 3.548137 12 H 2.163521 1.099098 2.166920 2.754859 3.968121 13 H 1.095901 2.183688 3.515107 4.716603 5.738751 14 H 1.096967 2.182765 2.827272 4.236507 5.038958 15 H 1.097089 2.182970 2.828320 4.217878 5.341554 6 7 8 9 10 6 H 0.000000 7 H 1.849527 0.000000 8 H 2.436241 3.076073 0.000000 9 H 4.133218 3.536377 2.557888 0.000000 10 H 3.732627 2.461608 3.095700 1.762306 0.000000 11 H 4.366852 3.767282 3.190585 3.062729 2.512529 12 H 4.682851 4.524162 2.643695 2.516266 3.074491 13 H 6.649362 5.892299 4.978554 3.772849 3.805450 14 H 6.077251 4.910828 4.847758 3.121731 2.622125 15 H 6.305806 5.513866 4.500361 2.581264 3.166732 11 12 13 14 15 11 H 0.000000 12 H 1.756309 0.000000 13 H 2.510333 2.506238 0.000000 14 H 2.533382 3.083617 1.770389 0.000000 15 H 3.085782 2.529156 1.770900 1.769656 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 -2.431819 -0.195367 -0.079335 2 6 0 -1.057044 0.448609 -0.282371 3 6 0 0.074472 -0.315121 0.432173 4 6 0 1.419150 0.340252 0.272861 5 6 0 2.485465 -0.214804 -0.304361 6 1 0 3.429930 0.315192 -0.396059 7 1 0 2.455740 -1.226129 -0.705951 8 1 0 1.497723 1.358808 0.658793 9 1 0 -0.174086 -0.383340 1.503049 10 1 0 0.118202 -1.346236 0.056286 11 1 0 -0.826232 0.506173 -1.354184 12 1 0 -1.079106 1.485425 0.081693 13 1 0 -3.216142 0.366810 -0.598751 14 1 0 -2.449065 -1.222969 -0.462835 15 1 0 -2.698310 -0.235149 0.984152 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2473394 2.1012563 2.0691696 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 169.3702426859 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= 3.94D-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) = -196.534973240 A.U. after 13 cycles NFock= 13 Conv=0.16D-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= 5.15D+00 7.30D-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= 8.40D-03 4.60D-02. 3 vectors produced by pass 2 Test12= 5.00D-14 3.33D-08 XBig12= 2.61D-05 2.16D-03. 3 vectors produced by pass 3 Test12= 5.00D-14 3.33D-08 XBig12= 2.82D-08 2.72D-05. 3 vectors produced by pass 4 Test12= 5.00D-14 3.33D-08 XBig12= 2.55D-11 8.47D-07. 1 vectors produced by pass 5 Test12= 5.00D-14 3.33D-08 XBig12= 3.54D-14 5.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 16 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 173.6696 Anisotropy = 23.1607 XX= 187.0456 YX= 3.8925 ZX= 0.6872 XY= 9.0177 YY= 168.2282 ZY= -1.5502 XZ= -1.8937 YZ= -2.7265 ZZ= 165.7350 Eigenvalues: 164.0676 167.8311 189.1100 2 C Isotropic = 163.6759 Anisotropy = 17.7947 XX= 174.6126 YX= 0.4909 ZX= 1.4797 XY= -3.4482 YY= 159.1772 ZY= -5.1390 XZ= 4.9806 YZ= -4.4058 ZZ= 157.2379 Eigenvalues: 153.2173 162.2714 175.5390 3 C Isotropic = 150.9325 Anisotropy = 28.5157 XX= 168.3281 YX= 8.8024 ZX= 1.1460 XY= 2.3526 YY= 146.4116 ZY= -4.5963 XZ= 7.1756 YZ= -5.1386 ZZ= 138.0578 Eigenvalues: 134.6844 148.1702 169.9429 4 C Isotropic = 57.7244 Anisotropy = 152.8499 XX= 53.0927 YX= -58.1459 ZX= 16.8211 XY= -49.1798 YY= -10.9678 ZY= -55.4180 XZ= 13.7261 YZ= -52.2886 ZZ= 131.0482 Eigenvalues: -50.5291 64.0779 159.6243 5 C Isotropic = 80.6215 Anisotropy = 120.1996 XX= 72.2106 YX= -56.8647 ZX= 5.9542 XY= -58.2107 YY= 26.4433 ZY= -35.7978 XZ= 7.0705 YZ= -37.0765 ZZ= 143.2107 Eigenvalues: -17.1199 98.2299 160.7546 6 H Isotropic = 27.3056 Anisotropy = 5.3331 XX= 29.9055 YX= -0.4901 ZX= -1.1441 XY= -2.4608 YY= 25.2458 ZY= 0.3327 XZ= -1.8810 YZ= -0.2389 ZZ= 26.7656 Eigenvalues: 24.7321 26.3238 30.8610 7 H Isotropic = 27.1556 Anisotropy = 5.6317 XX= 29.0345 YX= -3.6933 ZX= -1.9973 XY= -1.2816 YY= 25.5191 ZY= -0.0841 XZ= -1.1115 YZ= 0.7219 ZZ= 26.9130 Eigenvalues: 24.1528 26.4038 30.9100 8 H Isotropic = 26.2048 Anisotropy = 4.4433 XX= 29.1210 YX= -0.4631 ZX= -0.7451 XY= 0.3285 YY= 24.0549 ZY= 0.1488 XZ= -0.0673 YZ= 0.3138 ZZ= 25.4385 Eigenvalues: 24.0172 25.4302 29.1670 9 H Isotropic = 30.0338 Anisotropy = 5.2806 XX= 29.9539 YX= -0.2369 ZX= 0.0955 XY= 0.7392 YY= 26.9025 ZY= -1.7294 XZ= -0.4773 YZ= -1.0611 ZZ= 33.2451 Eigenvalues: 26.5964 29.9508 33.5542 10 H Isotropic = 30.2005 Anisotropy = 4.8261 XX= 31.1939 YX= -0.6968 ZX= 0.4034 XY= -1.8991 YY= 32.5881 ZY= 1.1912 XZ= -0.6134 YZ= 0.0676 ZZ= 26.8195 Eigenvalues: 26.7513 30.4322 33.4179 11 H Isotropic = 30.7696 Anisotropy = 6.3586 XX= 30.7416 YX= 0.1835 ZX= -1.0044 XY= 0.5262 YY= 27.1738 ZY= -2.2696 XZ= -0.3136 YZ= -1.6243 ZZ= 34.3936 Eigenvalues: 26.6739 30.6263 35.0087 12 H Isotropic = 30.6594 Anisotropy = 6.8597 XX= 30.4498 YX= 0.0599 ZX= 0.4103 XY= -0.0621 YY= 35.0534 ZY= 1.7045 XZ= 0.5714 YZ= 0.7935 ZZ= 26.4751 Eigenvalues: 26.2408 30.5049 35.2325 13 H Isotropic = 31.0474 Anisotropy = 9.4098 XX= 35.6127 YX= -2.5318 ZX= 3.1893 XY= -1.4585 YY= 28.9649 ZY= -1.4630 XZ= 2.5090 YZ= -1.7019 ZZ= 28.5646 Eigenvalues: 27.0393 28.7823 37.3206 14 H Isotropic = 31.2290 Anisotropy = 7.7667 XX= 30.7929 YX= 2.8825 ZX= 0.7415 XY= 1.7324 YY= 34.4337 ZY= 2.8075 XZ= 0.6679 YZ= 2.2883 ZZ= 28.4604 Eigenvalues: 27.5139 29.7663 36.4068 15 H Isotropic = 31.2691 Anisotropy = 7.7406 XX= 31.9343 YX= 0.8953 ZX= -3.7810 XY= 0.7666 YY= 27.9653 ZY= -0.7941 XZ= -2.7810 YZ= -0.0480 ZZ= 33.9078 Eigenvalues: 27.7832 29.5946 36.4295 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 -- -10.18411 -10.18233 -10.18125 -10.17340 -10.17323 Alpha occ. eigenvalues -- -0.79980 -0.74765 -0.67267 -0.58942 -0.54956 Alpha occ. eigenvalues -- -0.47105 -0.44475 -0.42081 -0.40666 -0.38268 Alpha occ. eigenvalues -- -0.35875 -0.33940 -0.32818 -0.32621 -0.24894 Alpha virt. eigenvalues -- 0.02651 0.09902 0.12184 0.12912 0.14774 Alpha virt. eigenvalues -- 0.16109 0.16845 0.17793 0.19303 0.19589 Alpha virt. eigenvalues -- 0.20642 0.24835 0.25339 0.30485 0.37826 Alpha virt. eigenvalues -- 0.49499 0.52012 0.52978 0.54122 0.55623 Alpha virt. eigenvalues -- 0.59932 0.61337 0.66069 0.66848 0.68599 Alpha virt. eigenvalues -- 0.70247 0.70399 0.80861 0.83611 0.84680 Alpha virt. eigenvalues -- 0.86752 0.86987 0.90104 0.90841 0.91992 Alpha virt. eigenvalues -- 0.93488 0.95273 0.96479 0.98271 1.07892 Alpha virt. eigenvalues -- 1.11717 1.20790 1.30396 1.40324 1.42347 Alpha virt. eigenvalues -- 1.49421 1.55079 1.64144 1.66019 1.72865 Alpha virt. eigenvalues -- 1.85446 1.88611 1.92474 1.95331 1.98057 Alpha virt. eigenvalues -- 1.98812 2.02773 2.11930 2.18771 2.22900 Alpha virt. eigenvalues -- 2.28614 2.31961 2.33993 2.40285 2.45912 Alpha virt. eigenvalues -- 2.53547 2.60755 2.69645 2.79180 2.90508 Alpha virt. eigenvalues -- 4.11246 4.15608 4.28202 4.38209 4.51198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067956 0.364288 -0.041397 0.003752 -0.000032 0.000002 2 C 0.364288 4.983169 0.373230 -0.041709 -0.001282 -0.000108 3 C -0.041397 0.373230 5.014167 0.400258 -0.033157 0.004960 4 C 0.003752 -0.041709 0.400258 4.760889 0.685800 -0.024598 5 C -0.000032 -0.001282 -0.033157 0.685800 5.009349 0.364985 6 H 0.000002 -0.000108 0.004960 -0.024598 0.364985 0.571016 7 H -0.000011 0.000197 -0.012458 -0.035083 0.368367 -0.044192 8 H -0.000029 -0.002278 -0.056844 0.366290 -0.047870 -0.008321 9 H -0.003273 -0.045019 0.364748 -0.034096 0.000773 -0.000217 10 H -0.002622 -0.037245 0.367883 -0.038427 -0.006772 0.000056 11 H -0.036818 0.374841 -0.040331 0.000599 0.001548 -0.000046 12 H -0.037867 0.377263 -0.042599 -0.002364 0.000125 0.000006 13 H 0.372554 -0.027007 0.004047 -0.000126 0.000001 -0.000000 14 H 0.377977 -0.034875 -0.004427 0.000090 0.000004 0.000000 15 H 0.377494 -0.035218 -0.004360 0.000012 -0.000002 -0.000000 7 8 9 10 11 12 1 C -0.000011 -0.000029 -0.003273 -0.002622 -0.036818 -0.037867 2 C 0.000197 -0.002278 -0.045019 -0.037245 0.374841 0.377263 3 C -0.012458 -0.056844 0.364748 0.367883 -0.040331 -0.042599 4 C -0.035083 0.366290 -0.034096 -0.038427 0.000599 -0.002364 5 C 0.368367 -0.047870 0.000773 -0.006772 0.001548 0.000125 6 H -0.044192 -0.008321 -0.000217 0.000056 -0.000046 0.000006 7 H 0.576624 0.006182 0.000168 0.007110 0.000063 0.000020 8 H 0.006182 0.613477 -0.001928 0.005458 -0.000207 0.004274 9 H 0.000168 -0.001928 0.610946 -0.037144 0.006185 -0.004880 10 H 0.007110 0.005458 -0.037144 0.601871 -0.005301 0.005663 11 H 0.000063 -0.000207 0.006185 -0.005301 0.599401 -0.038677 12 H 0.000020 0.004274 -0.004880 0.005663 -0.038677 0.608975 13 H 0.000000 0.000003 -0.000036 -0.000047 -0.002670 -0.002859 14 H -0.000001 0.000005 -0.000387 0.004568 -0.004336 0.005210 15 H 0.000000 0.000002 0.005242 -0.000367 0.005122 -0.004413 13 14 15 1 C 0.372554 0.377977 0.377494 2 C -0.027007 -0.034875 -0.035218 3 C 0.004047 -0.004427 -0.004360 4 C -0.000126 0.000090 0.000012 5 C 0.000001 0.000004 -0.000002 6 H -0.000000 0.000000 -0.000000 7 H 0.000000 -0.000001 0.000000 8 H 0.000003 0.000005 0.000002 9 H -0.000036 -0.000387 0.005242 10 H -0.000047 0.004568 -0.000367 11 H -0.002670 -0.004336 0.005122 12 H -0.002859 0.005210 -0.004413 13 H 0.574319 -0.031228 -0.030969 14 H -0.031228 0.577201 -0.032737 15 H -0.030969 -0.032737 0.578317 Mulliken charges: 1 1 C -0.441973 2 C -0.248247 3 C -0.293720 4 C -0.041287 5 C -0.341838 6 H 0.136456 7 H 0.133014 8 H 0.121784 9 H 0.138917 10 H 0.135315 11 H 0.140626 12 H 0.132124 13 H 0.144018 14 H 0.142937 15 H 0.141876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013142 2 C 0.024502 3 C -0.019488 4 C 0.080497 5 C -0.072369 Electronic spatial extent (au): = 641.2499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3421 Y= 0.0821 Z= 0.0675 Tot= 0.3582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3746 YY= -32.3505 ZZ= -33.7698 XY= 0.1552 XZ= -0.5179 YZ= 0.9968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2096 YY= 0.8145 ZZ= -0.6049 XY= 0.1552 XZ= -0.5179 YZ= 0.9968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3646 YYY= -0.2147 ZZZ= 0.9459 XYY= 0.9915 XXY= 2.2536 XXZ= -2.8634 XZZ= -2.8244 YZZ= -0.0395 YYZ= -0.2636 XYZ= 1.6755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.5060 YYYY= -89.7947 ZZZZ= -77.8876 XXXY= 2.7021 XXXZ= -7.1610 YYYX= 0.0733 YYYZ= 3.4191 ZZZX= -0.4942 ZZZY= 0.1806 XXYY= -131.9628 XXZZ= -136.0401 YYZZ= -28.8249 XXYZ= 2.6141 YYXZ= 0.1697 ZZXY= -0.3748 N-N= 1.693702426859D+02 E-N=-7.924132526332D+02 KE= 1.945112935128D+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 1-pentene\\0,1\C\C,1,1. 531644543\C,2,1.540839089,1,112.908922\C,3,1.50434471,2,113.0393392,1, -178.0811892,0\C,4,1.333529182,3,125.3982914,2,-119.2107589,0\H,5,1.08 6884731,4,121.8969863,3,179.5042426,0\H,5,1.088547821,4,121.6384274,3, -0.71508906,0\H,4,1.092050159,3,115.6722175,2,59.96587039,0\H,3,1.1014 58269,2,108.4117947,1,-56.6538841,0\H,3,1.098363097,2,109.6240203,1,59 .19403981,0\H,2,1.097893848,1,109.8863946,3,121.8225079,0\H,2,1.099098 151,1,109.5540429,3,-121.9237717,0\H,1,1.095900784,2,111.3385017,3,-17 9.9183835,0\H,1,1.09696652,2,111.2002906,3,-59.84373528,0\H,1,1.097089 176,2,111.2092855,3,59.95463383,0\\Version=ES64L-G16RevC.01\State=1-A\ HF=-196.5349732\RMSD=1.571e-09\Dipole=-0.0645118,-0.0586109,-0.110758\ Quadrupole=-0.7003649,0.6306811,0.0696839,0.7041934,-0.1885803,-0.1715 18\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:14:11 2024.