Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/24265/Gau-5788.inp" -scrdir="/scratch/webmo-13362/24265/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5789. 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. 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 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 7-Oct-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------- C2H2 acetylene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. -1.20497 H 0. 0. -2.27162 H 0. 0. 1.06664 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 -1.204972 3 1 0 0.000000 0.000000 -2.271616 4 1 0 0.000000 0.000000 1.066644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.204972 0.000000 3 H 2.271616 1.066644 0.000000 4 H 1.066644 2.271616 3.338260 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.602486 2 6 0 0.000000 0.000000 -0.602486 3 1 0 0.000000 0.000000 -1.669130 4 1 0 0.000000 0.000000 1.669130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2737594 35.2737594 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7171224296 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 34 RedAO= T EigKep= 1.45D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1063366. 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) = -77.3256461805 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19217 -10.18976 -0.74262 -0.56539 -0.49158 Alpha occ. eigenvalues -- -0.28193 -0.28193 Alpha virt. eigenvalues -- 0.05243 0.05243 0.10558 0.14883 0.42673 Alpha virt. eigenvalues -- 0.47082 0.53292 0.53292 0.65425 0.65425 Alpha virt. eigenvalues -- 0.74675 0.82440 1.02846 1.21766 1.50514 Alpha virt. eigenvalues -- 1.50643 1.50643 1.54918 1.54918 1.94364 Alpha virt. eigenvalues -- 1.94364 2.43195 2.48719 2.48719 3.19107 Alpha virt. eigenvalues -- 4.13473 4.32924 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -10.19217 -10.18976 -0.74262 -0.56539 -0.49158 1 1 C 1S 0.70146 0.70227 -0.17482 -0.11242 0.00416 2 2S 0.03386 0.03553 0.32986 0.22801 0.00244 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00038 -0.00061 -0.14254 0.20471 0.39261 6 3S -0.00406 -0.01658 0.25637 0.21101 0.00750 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00055 0.00667 0.02512 0.06358 0.06153 10 4XX -0.00745 -0.00699 -0.01650 -0.01153 0.00145 11 4YY -0.00745 -0.00699 -0.01650 -0.01153 0.00145 12 4ZZ -0.00613 -0.00600 0.01480 0.02179 0.01193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70146 -0.70227 -0.17482 0.11242 0.00416 17 2S 0.03386 -0.03553 0.32986 -0.22801 0.00244 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00038 -0.00061 0.14254 0.20471 -0.39261 21 3S -0.00406 0.01658 0.25637 -0.21101 0.00750 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00055 0.00667 -0.02512 0.06358 -0.06153 25 4XX -0.00745 0.00699 -0.01650 0.01153 0.00145 26 4YY -0.00745 0.00699 -0.01650 0.01153 0.00145 27 4ZZ -0.00613 0.00600 0.01480 -0.02179 0.01193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00077 0.00081 0.07695 -0.21590 0.22340 32 2S 0.00136 0.00029 -0.00872 -0.12040 0.18951 33 4 H 1S -0.00077 -0.00081 0.07695 0.21590 0.22340 34 2S 0.00136 -0.00029 -0.00872 0.12040 0.18951 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.28193 -0.28193 0.05243 0.05243 0.10558 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10169 2 2S 0.00000 0.00000 0.00000 0.00000 0.23822 3 2PX 0.00000 0.41888 0.00000 0.41350 0.00000 4 2PY 0.41888 0.00000 0.41350 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09178 6 3S 0.00000 0.00000 0.00000 0.00000 -0.31138 7 3PX 0.00000 0.25443 0.00000 0.70632 0.00000 8 3PY 0.25443 0.00000 0.70632 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.62009 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00702 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00702 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02740 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01635 0.00000 0.03441 0.00000 15 4YZ -0.01635 0.00000 0.03441 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.10169 17 2S 0.00000 0.00000 0.00000 0.00000 -0.23822 18 2PX 0.00000 0.41888 0.00000 -0.41350 0.00000 19 2PY 0.41888 0.00000 -0.41350 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.09178 21 3S 0.00000 0.00000 0.00000 0.00000 0.31138 22 3PX 0.00000 0.25443 0.00000 -0.70632 0.00000 23 3PY 0.25443 0.00000 -0.70632 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 1.62009 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00702 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00702 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02740 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01635 0.00000 0.03441 0.00000 30 4YZ 0.01635 0.00000 0.03441 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.13337 32 2S 0.00000 0.00000 0.00000 0.00000 1.78228 33 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.13337 34 2S 0.00000 0.00000 0.00000 0.00000 -1.78228 11 12 13 14 15 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.14883 0.42673 0.47082 0.53292 0.53292 1 1 C 1S 0.04917 -0.11204 0.00593 0.00000 0.00000 2 2S -0.03189 -0.05895 0.71069 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.69644 4 2PY 0.00000 0.00000 0.00000 0.69644 0.00000 5 2PZ -0.31198 -0.22516 -0.18970 0.00000 0.00000 6 3S -1.29032 6.27336 -0.34148 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.64945 8 3PY 0.00000 0.00000 0.00000 -0.64945 0.00000 9 3PZ -0.74437 -4.91852 0.59083 0.00000 0.00000 10 4XX -0.00029 0.00550 0.01928 0.00000 0.00000 11 4YY -0.00029 0.00550 0.01928 0.00000 0.00000 12 4ZZ 0.01105 -0.07658 0.11525 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.06034 15 4YZ 0.00000 0.00000 0.00000 -0.06034 0.00000 16 2 C 1S 0.04917 0.11204 0.00593 0.00000 0.00000 17 2S -0.03189 0.05895 0.71069 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.69644 19 2PY 0.00000 0.00000 0.00000 0.69644 0.00000 20 2PZ 0.31198 -0.22516 0.18970 0.00000 0.00000 21 3S -1.29032 -6.27336 -0.34148 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.64945 23 3PY 0.00000 0.00000 0.00000 -0.64945 0.00000 24 3PZ 0.74437 -4.91852 -0.59083 0.00000 0.00000 25 4XX -0.00029 -0.00550 0.01928 0.00000 0.00000 26 4YY -0.00029 -0.00550 0.01928 0.00000 0.00000 27 4ZZ 0.01105 0.07658 0.11525 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.06034 30 4YZ 0.00000 0.00000 0.00000 0.06034 0.00000 31 3 H 1S 0.06763 0.39036 0.38745 0.00000 0.00000 32 2S 1.60363 -2.25474 -0.66429 0.00000 0.00000 33 4 H 1S 0.06763 -0.39036 0.38745 0.00000 0.00000 34 2S 1.60363 2.25474 -0.66429 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- 0.65425 0.65425 0.74675 0.82440 1.02846 1 1 C 1S 0.00000 0.00000 0.02928 0.01833 -0.01168 2 2S 0.00000 0.00000 -0.63564 -0.63722 0.58519 3 2PX 0.00000 -0.79749 0.00000 0.00000 0.00000 4 2PY -0.79749 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.44271 -0.64467 -0.11422 6 3S 0.00000 0.00000 -4.63163 2.44392 0.41804 7 3PX 0.00000 1.20521 0.00000 0.00000 0.00000 8 3PY 1.20521 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 5.91124 2.17419 1.37318 10 4XX 0.00000 0.00000 -0.01169 -0.06802 0.05028 11 4YY 0.00000 0.00000 -0.01169 -0.06802 0.05028 12 4ZZ 0.00000 0.00000 -0.18678 -0.01064 -0.04111 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03925 0.00000 0.00000 0.00000 15 4YZ -0.03925 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.02928 0.01833 -0.01168 17 2S 0.00000 0.00000 0.63564 -0.63722 0.58519 18 2PX 0.00000 0.79749 0.00000 0.00000 0.00000 19 2PY 0.79749 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.44271 0.64467 0.11422 21 3S 0.00000 0.00000 4.63163 2.44392 0.41804 22 3PX 0.00000 -1.20521 0.00000 0.00000 0.00000 23 3PY -1.20521 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 5.91124 -2.17419 -1.37318 25 4XX 0.00000 0.00000 0.01169 -0.06802 0.05028 26 4YY 0.00000 0.00000 0.01169 -0.06802 0.05028 27 4ZZ 0.00000 0.00000 0.18678 -0.01064 -0.04111 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03925 0.00000 0.00000 0.00000 30 4YZ -0.03925 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.18068 0.12445 -0.85550 32 2S 0.00000 0.00000 2.71791 -2.11204 -0.31775 33 4 H 1S 0.00000 0.00000 -0.18068 0.12445 -0.85550 34 2S 0.00000 0.00000 -2.71791 -2.11204 -0.31775 21 22 23 24 25 (SGU)--V (SGU)--V (PIU)--V (PIU)--V (DLTG)-- Eigenvalues -- 1.21766 1.50514 1.50643 1.50643 1.54918 1 1 C 1S 0.02304 -0.04782 0.00000 0.00000 0.00000 2 2S -0.75686 -1.30407 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.22431 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.22431 0.00000 5 2PZ 0.87017 -0.08792 0.00000 0.00000 0.00000 6 3S 2.41693 14.61989 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.06811 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.06811 0.00000 9 3PZ -1.48022 -10.24983 0.00000 0.00000 0.00000 10 4XX -0.09606 -0.09962 0.00000 0.00000 0.57718 11 4YY -0.09606 -0.09962 0.00000 0.00000 -0.57718 12 4ZZ 0.17296 0.27965 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.60814 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.60814 0.00000 16 2 C 1S -0.02304 0.04782 0.00000 0.00000 0.00000 17 2S 0.75686 1.30407 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.22431 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.22431 0.00000 20 2PZ 0.87017 -0.08792 0.00000 0.00000 0.00000 21 3S -2.41693 -14.61989 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.06811 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06811 0.00000 24 3PZ -1.48022 -10.24983 0.00000 0.00000 0.00000 25 4XX 0.09606 0.09962 0.00000 0.00000 0.57718 26 4YY 0.09606 0.09962 0.00000 0.00000 -0.57718 27 4ZZ -0.17296 -0.27965 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.60814 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.60814 0.00000 31 3 H 1S 0.60674 -0.79114 0.00000 0.00000 0.00000 32 2S -0.65979 -2.60399 0.00000 0.00000 0.00000 33 4 H 1S -0.60674 0.79114 0.00000 0.00000 0.00000 34 2S 0.65979 2.60399 0.00000 0.00000 0.00000 26 27 28 29 30 (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V Eigenvalues -- 1.54918 1.94364 1.94364 2.43195 2.48719 1 1 C 1S 0.00000 0.00000 0.00000 0.10788 0.00000 2 2S 0.00000 0.00000 0.00000 -0.01561 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.24842 5 2PZ 0.00000 0.00000 0.00000 -0.35570 0.00000 6 3S 0.00000 0.00000 0.00000 -0.15385 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.30522 9 3PZ 0.00000 0.00000 0.00000 0.44030 0.00000 10 4XX 0.00000 0.65491 0.00000 0.61454 0.00000 11 4YY 0.00000 -0.65491 0.00000 0.61454 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.56690 0.00000 13 4XY 0.66647 0.00000 0.75622 0.00000 0.00000 14 4XZ 0.00000 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0.00053 31 3 H 1S -0.00086 0.00808 0.00000 0.00000 0.00000 32 2S -0.00070 0.00417 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 34 2S 0.00019 -0.00010 0.00000 0.00000 0.00000 31 32 33 34 31 3 H 1S 0.20488 32 2S 0.08908 0.10098 33 4 H 1S 0.00000 0.00011 0.20488 34 2S 0.00011 0.00174 0.08908 0.10098 Gross orbital populations: 1 1 1 C 1S 1.99176 2 2S 0.71036 3 2PX 0.59707 4 2PY 0.59707 5 2PZ 0.80570 6 3S 0.57470 7 3PX 0.39720 8 3PY 0.39720 9 3PZ 0.12097 10 4XX -0.02594 11 4YY -0.02594 12 4ZZ 0.03671 13 4XY 0.00000 14 4XZ 0.00574 15 4YZ 0.00574 16 2 C 1S 1.99176 17 2S 0.71036 18 2PX 0.59707 19 2PY 0.59707 20 2PZ 0.80570 21 3S 0.57470 22 3PX 0.39720 23 3PY 0.39720 24 3PZ 0.12097 25 4XX -0.02594 26 4YY -0.02594 27 4ZZ 0.03671 28 4XY 0.00000 29 4XZ 0.00574 30 4YZ 0.00574 31 3 H 1S 0.51202 32 2S 0.29967 33 4 H 1S 0.51202 34 2S 0.29967 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.878280 0.984326 -0.032130 0.357836 2 C 0.984326 4.878280 0.357836 -0.032130 3 H -0.032130 0.357836 0.484016 0.001965 4 H 0.357836 -0.032130 0.001965 0.484016 Mulliken charges: 1 1 C -0.188313 2 C -0.188313 3 H 0.188313 4 H 0.188313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 59.8481 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= -13.0251 YY= -13.0251 ZZ= -6.7619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0877 YY= -2.0877 ZZ= 4.1755 XY= 0.0000 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= -13.3543 YYYY= -13.3543 ZZZZ= -37.9601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4514 XXZZ= -11.6083 YYZZ= -11.6083 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471712242962D+01 E-N=-2.284350073388D+02 KE= 7.653694982303D+01 Symmetry AG KE= 3.782940512748D+01 Symmetry B1G KE= 1.014506870023D-34 Symmetry B2G KE= 3.296637897573D-33 Symmetry B3G KE= 3.838090051403D-33 Symmetry AU KE= 2.098890528353D-34 Symmetry B1U KE= 3.427113892857D+01 Symmetry B2U KE= 2.218202883491D+00 Symmetry B3U KE= 2.218202883491D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -10.192170 15.859944 2 (SGU)--O -10.189757 15.893667 3 (SGG)--O -0.742618 1.825612 4 (SGU)--O -0.565390 1.241902 5 (SGG)--O -0.491579 1.229146 6 (PIU)--O -0.281925 1.109101 7 (PIU)--O -0.281925 1.109101 8 (PIG)--V 0.052432 1.225646 9 (PIG)--V 0.052432 1.225646 10 (SGU)--V 0.105584 1.091294 11 (SGG)--V 0.148834 0.977218 12 (SGU)--V 0.426731 1.631283 13 (SGG)--V 0.470824 1.357034 14 (PIU)--V 0.532917 1.864403 15 (PIU)--V 0.532917 1.864403 16 (PIG)--V 0.654249 2.331270 17 (PIG)--V 0.654249 2.331270 18 (SGU)--V 0.746746 1.798888 19 (SGG)--V 0.824397 2.215036 20 (SGG)--V 1.028461 2.193224 21 (SGU)--V 1.217659 3.919148 22 (SGU)--V 1.505139 2.528276 23 (PIU)--V 1.506434 2.783331 24 (PIU)--V 1.506434 2.783331 25 (DLTG)--V 1.549184 2.614752 26 (DLTG)--V 1.549184 2.614752 27 (DLTU)--V 1.943645 3.038506 28 (DLTU)--V 1.943645 3.038506 29 (SGG)--V 2.431948 4.134639 30 (PIG)--V 2.487193 3.808238 31 (PIG)--V 2.487193 3.808238 32 (SGU)--V 3.191069 6.020111 33 (SGG)--V 4.134730 9.776148 34 (SGU)--V 4.329242 10.206183 Total kinetic energy from orbitals= 7.653694982303D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/24265/Gau-5789.EIn" output file "/scratch/webmo-13362/24265/Gau-5789.EOu" message file "/scratch/webmo-13362/24265/Gau-5789.EMs" fchk file "/scratch/webmo-13362/24265/Gau-5789.EFC" mat. el file "/scratch/webmo-13362/24265/Gau-5789.EUF" Writing Wrt12E file "/scratch/webmo-13362/24265/Gau-5789.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 595 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H2 acetylene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19093 2 C 1 s Val( 2s) 1.01669 -0.07465 3 C 1 s Ryd( 3s) 0.00143 1.47358 4 C 1 s Ryd( 4s) 0.00001 3.47264 5 C 1 px Val( 2p) 0.99909 -0.09051 6 C 1 px Ryd( 3p) 0.00007 0.57868 7 C 1 py Val( 2p) 0.99909 -0.09051 8 C 1 py Ryd( 3p) 0.00007 0.57868 9 C 1 pz Val( 2p) 1.22672 0.06459 10 C 1 pz Ryd( 3p) 0.00085 1.02992 11 C 1 dxy Ryd( 3d) 0.00000 1.74641 12 C 1 dxz Ryd( 3d) 0.00083 1.98748 13 C 1 dyz Ryd( 3d) 0.00083 1.98748 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.74641 15 C 1 dz2 Ryd( 3d) 0.00181 2.79994 16 C 2 s Cor( 1s) 2.00000 -10.19093 17 C 2 s Val( 2s) 1.01669 -0.07465 18 C 2 s Ryd( 3s) 0.00143 1.47358 19 C 2 s Ryd( 4s) 0.00001 3.47264 20 C 2 px Val( 2p) 0.99909 -0.09051 21 C 2 px Ryd( 3p) 0.00007 0.57868 22 C 2 py Val( 2p) 0.99909 -0.09051 23 C 2 py Ryd( 3p) 0.00007 0.57868 24 C 2 pz Val( 2p) 1.22672 0.06459 25 C 2 pz Ryd( 3p) 0.00085 1.02992 26 C 2 dxy Ryd( 3d) 0.00000 1.74641 27 C 2 dxz Ryd( 3d) 0.00083 1.98748 28 C 2 dyz Ryd( 3d) 0.00083 1.98748 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.74641 30 C 2 dz2 Ryd( 3d) 0.00181 2.79994 31 H 3 s Val( 1s) 0.75239 0.10139 32 H 3 s Ryd( 2s) 0.00009 0.51346 33 H 4 s Val( 1s) 0.75239 0.10139 34 H 4 s Ryd( 2s) 0.00009 0.51346 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.24751 2.00000 4.24160 0.00592 6.24751 C 2 -0.24751 2.00000 4.24160 0.00592 6.24751 H 3 0.24751 0.00000 0.75239 0.00009 0.75249 H 4 0.24751 0.00000 0.75239 0.00009 0.75249 ==================================================================== * Total * 0.00000 3.99999 9.98798 0.01202 14.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9999% of 4) Valence 9.98798 ( 99.8798% of 10) Natural Minimal Basis 13.98798 ( 99.9141% of 14) Natural Rydberg Basis 0.01202 ( 0.0859% of 14) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.02)2p( 3.22) C 2 [core]2s( 1.02)2p( 3.22) H 3 1s( 0.75) H 4 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 13.97605 0.02395 2 5 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 9.97606 ( 99.761% of 10) ================== ============================= Total Lewis 13.97605 ( 99.829% of 14) ----------------------------------------------------- Valence non-Lewis 0.02148 ( 0.153% of 14) Rydberg non-Lewis 0.00247 ( 0.018% of 14) ================== ============================= Total non-Lewis 0.02395 ( 0.171% of 14) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 0.0000 0.0000 0.0000 4. (2.00000) BD ( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0085 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0289 0.0000 0.0000 5. (1.99062) BD ( 3) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 52.95%)p 0.89( 46.96%)d 0.00( 0.09%) 0.0000 0.7273 -0.0219 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.6849 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0300 ( 50.00%) 0.7071* C 2 s( 52.95%)p 0.89( 46.96%)d 0.00( 0.09%) 0.0000 0.7273 -0.0219 -0.0011 0.0000 0.0000 0.0000 0.0000 0.6849 0.0222 0.0000 0.0000 0.0000 0.0000 0.0300 6. (1.99272) BD ( 1) C 1- H 4 ( 62.44%) 0.7902* C 1 s( 46.92%)p 1.13( 52.99%)d 0.00( 0.09%) 0.0000 0.6848 0.0164 0.0011 0.0000 0.0000 0.0000 0.0000 0.7279 0.0022 0.0000 0.0000 0.0000 0.0000 0.0295 ( 37.56%) 0.6129* H 4 s(100.00%) 1.0000 0.0010 7. (1.99272) BD ( 1) C 2- H 3 ( 62.44%) 0.7902* C 2 s( 46.92%)p 1.13( 52.99%)d 0.00( 0.09%) 0.0000 0.6848 0.0164 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7279 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0295 ( 37.56%) 0.6129* H 3 s(100.00%) 1.0000 0.0010 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 9. (0.00000) BD*( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 10. (0.00898) BD*( 3) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 52.95%)p 0.89( 46.96%)d 0.00( 0.09%) 0.0000 0.7273 -0.0219 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.6849 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0300 ( 50.00%) -0.7071* C 2 s( 52.95%)p 0.89( 46.96%)d 0.00( 0.09%) 0.0000 0.7273 -0.0219 -0.0011 0.0000 0.0000 0.0000 0.0000 0.6849 0.0222 0.0000 0.0000 0.0000 0.0000 0.0300 11. (0.00625) BD*( 1) C 1- H 4 ( 37.56%) 0.6129* C 1 s( 46.92%)p 1.13( 52.99%)d 0.00( 0.09%) 0.0000 -0.6848 -0.0164 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.7279 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0295 ( 62.44%) -0.7902* H 4 s(100.00%) -1.0000 -0.0010 12. (0.00625) BD*( 1) C 2- H 3 ( 37.56%) 0.6129* C 2 s( 46.92%)p 1.13( 52.99%)d 0.00( 0.09%) 0.0000 -0.6848 -0.0164 -0.0011 0.0000 0.0000 0.0000 0.0000 0.7279 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0295 ( 62.44%) -0.7902* H 3 s(100.00%) -1.0000 -0.0010 13. (0.00114) RY ( 1) C 1 s( 60.63%)p 0.65( 39.21%)d 0.00( 0.16%) 0.0000 0.0145 0.7761 -0.0606 0.0000 0.0000 0.0000 0.0000 -0.0313 0.6254 0.0000 0.0000 0.0000 0.0000 -0.0401 14. (0.00000) RY ( 2) C 1 s( 80.13%)p 0.25( 19.85%)d 0.00( 0.01%) 15. (0.00000) RY ( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 5) C 1 s( 50.13%)p 0.72( 36.25%)d 0.27( 13.62%) 18. (0.00000) RY ( 6) C 1 s( 9.23%)p 0.51( 4.74%)d 9.32( 86.03%) 19. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 21. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 22. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00114) RY ( 1) C 2 s( 60.63%)p 0.65( 39.21%)d 0.00( 0.16%) 0.0000 0.0145 0.7761 -0.0606 0.0000 0.0000 0.0000 0.0000 0.0313 -0.6254 0.0000 0.0000 0.0000 0.0000 -0.0401 24. (0.00000) RY ( 2) C 2 s( 80.13%)p 0.25( 19.85%)d 0.00( 0.01%) 25. (0.00000) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY ( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 27. (0.00000) RY ( 5) C 2 s( 50.13%)p 0.72( 36.25%)d 0.27( 13.62%) 28. (0.00000) RY ( 6) C 2 s( 9.23%)p 0.51( 4.74%)d 9.32( 86.03%) 29. (0.00000) RY ( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 31. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 32. (0.00000) RY (10) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00009) RY ( 1) H 3 s(100.00%) 34. (0.00009) RY ( 1) H 4 s(100.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 3. BD ( 1) C 1- C 2 180.0 0.0 90.9 180.0 89.1 89.1 180.0 89.1 4. BD ( 2) C 1- C 2 180.0 0.0 90.9 90.0 89.1 89.1 90.0 89.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. BD ( 3) C 1- C 2 11. BD*( 1) C 1- H 4 3.65 1.17 0.058 5. BD ( 3) C 1- C 2 12. BD*( 1) C 2- H 3 3.65 1.17 0.058 6. BD ( 1) C 1- H 4 10. BD*( 3) C 1- C 2 4.85 1.58 0.078 6. BD ( 1) C 1- H 4 12. BD*( 1) C 2- H 3 2.60 1.03 0.046 6. BD ( 1) C 1- H 4 23. RY ( 1) C 2 1.21 2.01 0.044 7. BD ( 1) C 2- H 3 10. BD*( 3) C 1- C 2 4.85 1.58 0.078 7. BD ( 1) C 2- H 3 11. BD*( 1) C 1- H 4 2.60 1.03 0.046 7. BD ( 1) C 2- H 3 13. RY ( 1) C 1 1.21 2.01 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19093 2. CR ( 1) C 2 2.00000 -10.19093 3. BD ( 1) C 1- C 2 2.00000 -0.28193 4. BD ( 2) C 1- C 2 2.00000 -0.28193 5. BD ( 3) C 1- C 2 1.99062 -0.68765 11(g),12(g) 6. BD ( 1) C 1- H 4 1.99272 -0.54716 10(g),12(v),23(v) 7. BD ( 1) C 2- H 3 1.99272 -0.54716 10(g),11(v),13(v) ------ non-Lewis ---------------------------------- 8. BD*( 1) C 1- C 2 0.00000 0.10433 9. BD*( 2) C 1- C 2 0.00000 0.10433 10. BD*( 3) C 1- C 2 0.00898 1.02995 11. BD*( 1) C 1- H 4 0.00625 0.48107 12. BD*( 1) C 2- H 3 0.00625 0.48107 13. RY ( 1) C 1 0.00114 1.46075 14. RY ( 2) C 1 0.00000 3.14445 15. RY ( 3) C 1 0.00000 0.58004 16. RY ( 4) C 1 0.00000 0.58004 17. RY ( 5) C 1 0.00000 1.63908 18. RY ( 6) C 1 0.00000 2.51855 19. RY ( 7) C 1 0.00000 1.74641 20. RY ( 8) C 1 0.00000 1.98441 21. RY ( 9) C 1 0.00000 1.98441 22. RY (10) C 1 0.00000 1.74641 23. RY ( 1) C 2 0.00114 1.46075 24. RY ( 2) C 2 0.00000 3.14445 25. RY ( 3) C 2 0.00000 0.58004 26. RY ( 4) C 2 0.00000 0.58004 27. RY ( 5) C 2 0.00000 1.63908 28. RY ( 6) C 2 0.00000 2.51855 29. RY ( 7) C 2 0.00000 1.74641 30. RY ( 8) C 2 0.00000 1.98441 31. RY ( 9) C 2 0.00000 1.98441 32. RY (10) C 2 0.00000 1.74641 33. RY ( 1) H 3 0.00009 0.51296 34. RY ( 1) H 4 0.00009 0.51296 ------------------------------- Total Lewis 13.97605 ( 99.8289%) Valence non-Lewis 0.02148 ( 0.1534%) Rydberg non-Lewis 0.00247 ( 0.0177%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND T 1 2 S 1 4 S 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 723821 words of 99984442 available 3 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.02395, f(w)=0.89891 converged after 8 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.02395 0.00323 0.89891 0.94638 0.94638 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. C 0 3 0 1 2. C 3 0 1 0 3. H 0 1 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 98.86 2 0.23 ( C 1- C 2), ( C 1- H 4), C 1, C 2 3 0.23 ( C 1- C 2), ( C 2- H 3), C 1, C 2 4 0.22 ( C 1- C 2), ( C 1- H 4), C 1, H 4 5 0.22 ( C 1- C 2), ( C 2- H 3), C 2, H 3 6 0.11 C 1- C 2, ( C 1- H 4), ( C 2- H 3), H 3 7 0.11 C 1- C 2, ( C 1- H 4), ( C 2- H 3), H 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. C t 0.0069 2.9930 0.0000 0.9932 c --- 2.9908 0.0000 0.7461 i --- 0.0022 0.0000 0.2471 2. C t 2.9930 0.0069 0.9932 0.0000 c 2.9908 --- 0.7461 0.0000 i 0.0022 --- 0.2471 0.0000 3. H t 0.0000 0.9932 0.0033 0.0000 c 0.0000 0.7461 --- 0.0000 i 0.0000 0.2471 --- 0.0000 4. H t 0.9932 0.0000 0.0000 0.0033 c 0.7461 0.0000 0.0000 --- i 0.2471 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9862 3.7370 0.2493 2. C 3.9862 3.7370 0.2493 3. H 0.9932 0.7461 0.2471 4. H 0.9932 0.7461 0.2471 $NRTSTR STR ! Wgt = 98.86% BOND T 1 2 S 1 4 S 2 3 END END $END Maximum scratch memory used by NBO was 870070 words Maximum scratch memory used by G09NBO was 14186 words Read Unf file /scratch/webmo-13362/24265/Gau-5789.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H2 acetylene NAtoms= 4 NBasis= 34 NBsUse= 34 ICharg= 0 Multip= 1 NE= 14 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -77.3256461805 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C2H2\BESSELMAN\07-Oct-2016\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 2H2 acetylene\\0,1\C,0,0.,0.,0.\C,0,0.,0.,-1.204972\H,0,0.,0.,-2.27161 6\H,0,0.,0.,1.066644\\Version=EM64L-G09RevD.01\State=1-SGG\HF=-77.3256 462\RMSD=1.851e-09\Dipole=0.,0.,0.\Quadrupole=-1.5521804,-1.5521804,3. 1043608,0.,0.,0.\PG=D*H [C*(H1C1.C1H1)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 7 13:51:01 2016.