Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265152/Gau-20082.inp" -scrdir="/scratch/webmo-13362/265152/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20083. 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 1-Jun-2018 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ---------------------- O-protonated formamide ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.29711 B2 1.01764 B3 1.02143 B4 1.29804 B5 0.98118 B6 1.08819 A1 121.01196 A2 120.67354 A3 118.59944 A4 113.06877 A5 119.6953 D1 180. D2 180. D3 180. D4 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.297108 3 1 0 0.872176 0.000000 1.821412 4 1 0 -0.878523 0.000000 1.818189 5 8 0 -1.139664 0.000000 -0.621351 6 1 0 -1.045100 0.000000 -1.597961 7 1 0 0.945276 0.000000 -0.539073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.297108 0.000000 3 H 2.019463 1.017637 0.000000 4 H 2.019310 1.021434 1.750702 0.000000 5 O 1.298041 2.231439 3.164584 2.453476 0.000000 6 H 1.909375 3.077931 3.920212 3.420209 0.981178 7 H 1.088185 2.065214 2.361617 2.980424 2.086564 6 7 6 H 0.000000 7 H 2.254516 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH4NO)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.431855 0.000000 2 7 0 1.108136 -0.242329 0.000000 3 1 0 2.009377 0.230271 0.000000 4 1 0 1.096681 -1.263699 0.000000 5 8 0 -1.123179 -0.218822 0.000000 6 1 0 -1.908359 0.369568 0.000000 7 1 0 0.030779 1.519605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.1024936 10.9038745 9.3187494 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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+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 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 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 **** 7 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 41 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 78.6070850719 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 7.53D-03 NBF= 41 12 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 41 12 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1896718. 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. SCF Done: E(RHF) = -169.264071864 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0038 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully in-core method, ICMem= 8353136. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1726960411D-01 E2= -0.5895113001D-01 alpha-beta T2 = 0.1001171872D+00 E2= -0.3390654923D+00 beta-beta T2 = 0.1726960411D-01 E2= -0.5895113001D-01 ANorm= 0.1065202514D+01 E2 = -0.4569677523D+00 EUMP2 = -0.16972103961663D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.88093 -15.87277 -11.65277 -1.71041 -1.50741 Alpha occ. eigenvalues -- -1.15079 -1.06270 -0.97973 -0.92358 -0.86972 Alpha occ. eigenvalues -- -0.81835 -0.70982 Alpha virt. eigenvalues -- -0.09360 -0.01546 0.01880 0.04914 0.09195 Alpha virt. eigenvalues -- 0.20381 0.27948 0.49386 0.50414 0.55818 Alpha virt. eigenvalues -- 0.58600 0.69707 0.72584 0.78133 0.85846 Alpha virt. eigenvalues -- 0.91702 0.92351 0.96792 0.98496 1.19198 Alpha virt. eigenvalues -- 1.23675 1.32134 1.36520 1.41444 1.48887 Alpha virt. eigenvalues -- 1.70401 1.79535 1.83676 1.92642 2.10133 Alpha virt. eigenvalues -- 2.33258 2.35817 2.42549 2.54896 2.58703 Alpha virt. eigenvalues -- 2.75604 2.90660 3.08012 3.87133 4.00094 Alpha virt. eigenvalues -- 4.27243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.88093 -15.87277 -11.65277 -1.71041 -1.50741 1 1 C 1S 0.00000 0.00004 0.99572 -0.09808 -0.07800 2 2S 0.00050 0.00023 0.02612 0.19362 0.16495 3 2PX -0.00020 0.00010 -0.00053 -0.09647 0.18577 4 2PY -0.00017 -0.00005 -0.00101 -0.07787 -0.05706 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00050 0.00138 -0.00568 0.03110 0.04073 7 3PX -0.00010 0.00058 -0.00099 0.00023 0.00306 8 3PY 0.00073 -0.00061 -0.00178 0.02879 0.02206 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00029 -0.00023 -0.00093 0.02067 0.00490 11 4YY -0.00010 -0.00012 -0.00145 -0.00152 0.00303 12 4ZZ -0.00005 -0.00004 -0.00272 -0.01596 -0.00871 13 4XY -0.00012 0.00008 0.00010 0.01651 -0.02397 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 N 1S -0.00002 0.99488 -0.00043 -0.04038 -0.18584 17 2S -0.00004 0.02521 0.00010 0.08368 0.39031 18 2PX 0.00001 -0.00036 0.00007 -0.03862 -0.05469 19 2PY 0.00002 0.00025 -0.00010 0.01176 0.04138 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00066 -0.00186 0.00062 0.08527 0.38850 22 3PX -0.00014 0.00055 0.00055 -0.02318 -0.01976 23 3PY 0.00005 -0.00026 0.00053 0.00123 0.01190 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00010 -0.00348 -0.00040 0.00766 0.01661 26 4YY 0.00001 -0.00354 -0.00026 0.00122 0.01712 27 4ZZ -0.00005 -0.00363 0.00001 -0.00248 -0.01114 28 4XY -0.00004 -0.00008 0.00009 -0.00251 -0.00089 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 0.00000 0.00025 -0.00006 0.01298 0.09851 32 2S -0.00004 0.00021 -0.00008 -0.00029 -0.00666 33 4 H 1S 0.00000 0.00027 0.00014 0.01615 0.09258 34 2S -0.00009 0.00023 0.00028 -0.00143 -0.00874 35 5 O 1S 0.99461 0.00001 -0.00017 -0.19355 0.06544 36 2S 0.02118 0.00001 0.00056 0.43852 -0.15258 37 2PX 0.00034 -0.00002 0.00012 0.05067 0.04303 38 2PY 0.00140 -0.00001 0.00009 0.08792 -0.03228 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00447 -0.00027 -0.00197 0.39663 -0.13917 41 3PX 0.00016 -0.00011 -0.00145 0.02300 0.02595 42 3PY -0.00059 0.00011 -0.00076 0.04677 -0.01907 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00414 0.00003 -0.00046 0.02246 -0.00373 45 4YY -0.00409 0.00007 0.00006 0.01347 -0.00782 46 4ZZ -0.00404 -0.00002 0.00040 -0.00180 -0.00088 47 4XY 0.00007 0.00001 -0.00031 -0.00157 0.00715 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00043 -0.00003 0.00014 0.09409 -0.05303 51 2S -0.00028 0.00006 0.00005 -0.01137 0.00097 52 7 H 1S -0.00007 -0.00003 -0.00007 0.02527 0.02783 53 2S -0.00031 0.00008 0.00243 -0.01182 -0.00841 6 7 8 9 10 O O O O O Eigenvalues -- -1.15079 -1.06270 -0.97973 -0.92358 -0.86972 1 1 C 1S -0.14289 -0.03011 0.01292 0.02239 0.00000 2 2S 0.31812 0.06071 -0.02128 -0.04882 0.00000 3 2PX -0.01230 0.11093 0.35987 -0.03833 0.00000 4 2PY 0.03744 0.30892 -0.16305 -0.11472 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.28112 6 3S 0.20461 0.09494 -0.05517 -0.06119 0.00000 7 3PX 0.00071 -0.00519 0.06653 0.00128 0.00000 8 3PY 0.06980 0.08542 -0.07653 -0.08933 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12706 10 4XX 0.00142 0.00239 0.00128 0.01377 0.00000 11 4YY 0.01848 0.00446 -0.00945 -0.01647 0.00000 12 4ZZ -0.01555 -0.00052 0.00209 0.00036 0.00000 13 4XY 0.00570 -0.01167 -0.03098 0.02400 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01029 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02131 16 2 N 1S 0.07099 0.00160 0.00564 0.00431 0.00000 17 2S -0.15486 -0.00766 -0.01156 -0.00571 0.00000 18 2PX -0.21516 0.13046 -0.32923 0.24659 0.00000 19 2PY 0.14160 0.22546 0.19054 0.34697 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.23042 21 3S -0.19718 0.00877 -0.06932 -0.03867 0.00000 22 3PX -0.10663 0.06648 -0.15988 0.17805 0.00000 23 3PY 0.05650 0.13686 0.09834 0.24380 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15005 25 4XX -0.00392 0.00333 -0.00089 0.02111 0.00000 26 4YY -0.01632 -0.00534 -0.01349 -0.01866 0.00000 27 4ZZ 0.00488 -0.00054 0.00173 0.00049 0.00000 28 4XY -0.01697 0.00253 -0.01623 0.01411 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01316 30 4YZ 0.00000 0.00000 0.00000 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0.00000 52 7 H 1S 0.00000 -0.00013 -0.00013 -0.00031 0.00000 53 2S 0.00014 -0.00203 -0.00176 -0.00265 0.00000 21 22 23 24 25 21 3S 0.43562 22 3PX 0.00000 0.15215 23 3PY 0.00000 0.00000 0.21203 24 3PZ 0.00000 0.00000 0.00000 0.36763 25 4XX 0.01135 0.00000 0.00000 0.00000 0.00188 26 4YY 0.01284 0.00000 0.00000 0.00000 -0.00014 27 4ZZ -0.00776 0.00000 0.00000 0.00000 -0.00014 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 0.05232 0.06944 0.02565 0.00000 0.00620 32 2S 0.00188 0.01679 0.00545 0.00000 0.00102 33 4 H 1S 0.05225 0.00013 0.09562 0.00000 -0.00085 34 2S -0.00319 -0.00001 0.02322 0.00000 -0.00115 35 5 O 1S 0.00006 0.00014 0.00000 0.00000 0.00000 36 2S -0.00125 -0.00248 0.00001 0.00000 0.00002 37 2PX -0.00153 -0.00446 0.00001 0.00000 0.00007 38 2PY -0.00005 -0.00005 0.00050 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 40 3S -0.00620 -0.01040 0.00000 0.00000 0.00018 41 3PX -0.00589 -0.01382 0.00003 0.00000 0.00079 42 3PY -0.00024 -0.00018 0.00311 0.00000 -0.00001 43 3PZ 0.00000 0.00000 0.00000 -0.01628 0.00000 44 4XX 0.00003 0.00053 0.00001 0.00000 0.00002 45 4YY 0.00025 0.00026 0.00000 0.00000 0.00000 46 4ZZ -0.00016 -0.00013 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00001 -0.00006 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00016 0.00040 0.00002 0.00000 0.00000 51 2S 0.00080 0.00172 0.00002 0.00000 -0.00001 52 7 H 1S -0.00328 -0.00067 -0.00713 0.00000 -0.00005 53 2S -0.00919 -0.00389 -0.01052 0.00000 -0.00040 26 27 28 29 30 26 4YY 0.00283 27 4ZZ -0.00018 0.00034 28 4XY 0.00000 0.00000 0.00153 29 4XZ 0.00000 0.00000 0.00000 0.00072 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 31 3 H 1S 0.00017 -0.00053 0.00358 0.00000 0.00000 32 2S -0.00040 -0.00004 0.00017 0.00000 0.00000 33 4 H 1S 0.01057 -0.00050 0.00001 0.00000 0.00000 34 2S 0.00200 0.00001 0.00000 0.00000 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00002 0.00001 0.00000 0.00000 0.00000 41 3PX -0.00018 0.00003 -0.00001 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00013 0.00000 0.00005 0.00000 0.00000 53 2S 0.00063 0.00004 -0.00001 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.17791 32 2S 0.02316 0.00905 33 4 H 1S -0.00070 -0.00219 0.17516 34 2S -0.00193 -0.00100 0.02272 0.01119 35 5 O 1S 0.00000 0.00000 0.00000 -0.00001 2.07647 36 2S 0.00000 0.00003 0.00000 0.00018 -0.04279 37 2PX 0.00000 0.00010 -0.00001 -0.00031 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00031 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00002 0.00021 -0.00006 0.00124 -0.03554 41 3PX 0.00009 0.00079 -0.00038 -0.00103 0.00000 42 3PY 0.00000 0.00000 0.00016 0.00162 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 -0.00001 -0.00005 -0.00065 45 4YY 0.00000 0.00000 0.00000 -0.00003 -0.00033 46 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00033 47 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00115 51 2S -0.00001 -0.00005 0.00001 -0.00006 0.00053 52 7 H 1S -0.00001 -0.00016 0.00000 0.00025 0.00000 53 2S 0.00000 0.00008 0.00019 0.00123 -0.00003 36 37 38 39 40 36 2S 0.51916 37 2PX 0.00000 0.52611 38 2PY 0.00000 0.00000 0.70598 39 2PZ 0.00000 0.00000 0.00000 0.75981 40 3S 0.39105 0.00000 0.00000 0.00000 0.52774 41 3PX 0.00000 0.14976 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.23657 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.27804 0.00000 44 4XX 0.01391 0.00000 0.00000 0.00000 0.01750 45 4YY 0.00160 0.00000 0.00000 0.00000 -0.00289 46 4ZZ 0.00232 0.00000 0.00000 0.00000 0.00515 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.01933 0.04895 0.03042 0.00000 0.02436 51 2S -0.00734 0.00693 0.00468 0.00000 -0.01701 52 7 H 1S -0.00002 -0.00005 -0.00023 0.00000 0.00021 53 2S 0.00041 -0.00107 -0.00426 0.00000 0.00503 41 42 43 44 45 41 3PX 0.17021 42 3PY 0.00000 0.31872 43 3PZ 0.00000 0.00000 0.40710 44 4XX 0.00000 0.00000 0.00000 0.00153 45 4YY 0.00000 0.00000 0.00000 0.00001 0.00344 46 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00039 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.06067 0.04534 0.00000 0.00174 0.00536 51 2S 0.01340 0.01120 0.00000 -0.00026 0.00172 52 7 H 1S -0.00055 -0.00652 0.00000 -0.00003 -0.00003 53 2S -0.00263 -0.01726 0.00000 -0.00017 -0.00048 46 47 48 49 50 46 4ZZ 0.00056 47 4XY 0.00000 0.00389 48 4XZ 0.00000 0.00000 0.00048 49 4YZ 0.00000 0.00000 0.00000 0.00254 50 6 H 1S -0.00070 0.00638 0.00000 0.00000 0.16117 51 2S -0.00053 0.00029 0.00000 0.00000 0.02340 52 7 H 1S 0.00000 0.00003 0.00000 0.00000 -0.00004 53 2S 0.00016 -0.00007 0.00000 0.00000 -0.00083 51 52 53 51 2S 0.01145 52 7 H 1S -0.00060 0.20465 53 2S -0.00155 0.05743 0.04743 Gross orbital populations: 1 1 1 C 1S 1.99657 2 2S 0.71246 3 2PX 0.68831 4 2PY 0.78843 5 2PZ 0.36728 6 3S 0.33686 7 3PX 0.02804 8 3PY 0.21545 9 3PZ 0.20142 10 4XX 0.03688 11 4YY 0.04123 12 4ZZ -0.02682 13 4XY 0.03381 14 4XZ 0.02998 15 4YZ 0.00624 16 2 N 1S 1.99531 17 2S 0.75493 18 2PX 0.81322 19 2PY 0.82508 20 2PZ 0.89321 21 3S 0.80410 22 3PX 0.41806 23 3PY 0.50518 24 3PZ 0.69978 25 4XX 0.03223 26 4YY 0.03721 27 4ZZ -0.01610 28 4XY 0.01095 29 4XZ 0.00384 30 4YZ 0.00160 31 3 H 1S 0.46207 32 2S 0.05770 33 4 H 1S 0.45677 34 2S 0.05742 35 5 O 1S 1.99526 36 2S 0.91131 37 2PX 0.82712 38 2PY 1.02018 39 2PZ 1.06403 40 3S 0.88439 41 3PX 0.46006 42 3PY 0.62452 43 3PZ 0.72512 44 4XX 0.03655 45 4YY 0.01343 46 4ZZ 0.00425 47 4XY 0.01882 48 4XZ 0.00283 49 4YZ 0.00465 50 6 H 1S 0.41972 51 2S 0.04001 52 7 H 1S 0.51130 53 2S 0.16771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296289 0.444853 -0.018301 -0.017919 0.383250 -0.014267 2 N 0.444853 6.829477 0.309514 0.302858 -0.070310 0.003405 3 H -0.018301 0.309514 0.233289 -0.005823 0.001244 -0.000058 4 H -0.017919 0.302858 -0.005823 0.231793 0.001658 -0.000059 5 O 0.383250 -0.070310 0.001244 0.001658 8.049939 0.254314 6 H -0.014267 0.003405 -0.000058 -0.000059 0.254314 0.219409 7 H 0.382249 -0.041177 -0.000092 0.001676 -0.027566 -0.003015 7 1 C 0.382249 2 N -0.041177 3 H -0.000092 4 H 0.001676 5 O -0.027566 6 H -0.003015 7 H 0.366935 Mulliken charges: 1 1 C 0.543845 2 N -0.778620 3 H 0.480228 4 H 0.485816 5 O -0.592530 6 H 0.540271 7 H 0.320990 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.864835 2 N 0.187424 5 O -0.052259 Electronic spatial extent (au): = 144.6886 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1033 Y= 2.1815 Z= 0.0000 Tot= 2.4447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4060 YY= -11.2276 ZZ= -17.6861 XY= -3.3849 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7005 YY= -0.1210 ZZ= -6.5795 XY= -3.3849 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5476 YYY= -0.0224 ZZZ= 0.0000 XYY= 2.4543 XXY= 3.9221 XXZ= 0.0000 XZZ= -1.4358 YZZ= 0.3418 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.7609 YYYY= -21.0726 ZZZZ= -14.2794 XXXY= -3.3601 XXXZ= 0.0000 YYYX= -2.7635 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.1013 XXZZ= -22.6759 YYZZ= -8.1116 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7727 N-N= 7.860708507193D+01 E-N=-5.480917049522D+02 KE= 1.686274124497D+02 Symmetry A' KE= 1.612547509601D+02 Symmetry A" KE= 7.372661489519D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.880928 29.143846 2 O -15.872773 22.074166 3 O -11.652774 16.009108 4 O -1.710412 2.517069 5 O -1.507412 2.050458 6 O -1.150795 1.860786 7 O -1.062699 1.434307 8 O -0.979735 1.842571 9 O -0.923585 1.652651 10 O -0.869725 1.806970 11 O -0.818355 2.042413 12 O -0.709819 1.879361 13 V -0.093599 1.634675 14 V -0.015458 0.971389 15 V 0.018800 1.028134 16 V 0.049144 1.031997 17 V 0.091946 1.146117 18 V 0.203814 1.313557 19 V 0.279484 1.656541 20 V 0.493862 2.033147 21 V 0.504144 1.966073 22 V 0.558177 2.281894 23 V 0.586004 2.186869 24 V 0.697068 2.460063 25 V 0.725843 2.778905 26 V 0.781332 2.354230 27 V 0.858462 2.904095 28 V 0.917017 3.151995 29 V 0.923514 3.298606 30 V 0.967916 3.545369 31 V 0.984956 3.252939 32 V 1.191976 2.503125 33 V 1.236749 2.662922 34 V 1.321340 2.866355 35 V 1.365202 2.630626 36 V 1.414443 2.613773 37 V 1.488868 2.734446 38 V 1.704006 2.869586 39 V 1.795353 2.900153 40 V 1.836758 3.273719 41 V 1.926418 3.255433 42 V 2.101326 3.837622 43 V 2.332579 3.717714 44 V 2.358173 3.589895 45 V 2.425492 3.909870 46 V 2.548963 3.992251 47 V 2.587029 3.789126 48 V 2.756038 4.643256 49 V 2.906604 4.869395 50 V 3.080120 4.684078 51 V 3.871334 10.136811 52 V 4.000937 10.505683 53 V 4.272434 9.919185 Total kinetic energy from orbitals= 1.686274124497D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: O-protonated formamide Storage needed: 8723 in NPA, 11459 in NBO ( 33554131 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99939 -11.52803 2 C 1 S Val( 2S) 0.90555 -0.46274 3 C 1 S Ryd( 3S) 0.00681 0.82762 4 C 1 S Ryd( 4S) 0.00011 3.75663 5 C 1 px Val( 2p) 0.71270 -0.17700 6 C 1 px Ryd( 3p) 0.00584 0.46363 7 C 1 py Val( 2p) 1.04990 -0.28315 8 C 1 py Ryd( 3p) 0.00734 0.73378 9 C 1 pz Val( 2p) 0.57590 -0.26369 10 C 1 pz Ryd( 3p) 0.00055 0.48039 11 C 1 dxy Ryd( 3d) 0.00233 2.56497 12 C 1 dxz Ryd( 3d) 0.00345 2.25881 13 C 1 dyz Ryd( 3d) 0.00086 1.95483 14 C 1 dx2y2 Ryd( 3d) 0.00291 2.69160 15 C 1 dz2 Ryd( 3d) 0.00077 2.40738 16 N 2 S Cor( 1S) 1.99945 -15.70843 17 N 2 S Val( 2S) 1.35287 -0.97566 18 N 2 S Ryd( 3S) 0.00055 1.29885 19 N 2 S Ryd( 4S) 0.00001 3.85665 20 N 2 px Val( 2p) 1.38209 -0.55108 21 N 2 px Ryd( 3p) 0.00363 0.93470 22 N 2 py Val( 2p) 1.44797 -0.55938 23 N 2 py Ryd( 3p) 0.00287 1.09671 24 N 2 pz Val( 2p) 1.60482 -0.59963 25 N 2 pz Ryd( 3p) 0.00145 0.71452 26 N 2 dxy Ryd( 3d) 0.00354 2.29067 27 N 2 dxz Ryd( 3d) 0.00194 1.71530 28 N 2 dyz Ryd( 3d) 0.00094 1.68199 29 N 2 dx2y2 Ryd( 3d) 0.00185 2.27059 30 N 2 dz2 Ryd( 3d) 0.00221 2.12036 31 H 3 S Val( 1S) 0.51624 0.08820 32 H 3 S Ryd( 2S) 0.00030 0.48726 33 H 4 S Val( 1S) 0.51419 0.08860 34 H 4 S Ryd( 2S) 0.00124 0.51055 35 O 5 S Cor( 1S) 1.99974 -20.67847 36 O 5 S Val( 2S) 1.66217 -1.42074 37 O 5 S Ryd( 3S) 0.00036 1.87950 38 O 5 S Ryd( 4S) 0.00002 3.45721 39 O 5 px Val( 2p) 1.45124 -0.64996 40 O 5 px Ryd( 3p) 0.00144 1.26910 41 O 5 py Val( 2p) 1.76469 -0.74763 42 O 5 py Ryd( 3p) 0.00236 1.17562 43 O 5 pz Val( 2p) 1.80392 -0.73692 44 O 5 pz Ryd( 3p) 0.00101 0.96925 45 O 5 dxy Ryd( 3d) 0.00684 2.46063 46 O 5 dxz Ryd( 3d) 0.00139 1.77799 47 O 5 dyz Ryd( 3d) 0.00378 1.78583 48 O 5 dx2y2 Ryd( 3d) 0.00264 2.01107 49 O 5 dz2 Ryd( 3d) 0.00305 2.13074 50 H 6 S Val( 1S) 0.42754 0.10389 51 H 6 S Ryd( 2S) 0.00033 0.56072 52 H 7 S Val( 1S) 0.75437 -0.09338 53 H 7 S Ryd( 2S) 0.00060 0.47528 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.72560 1.99939 3.24404 0.03097 5.27440 N 2 -0.80618 1.99945 5.78774 0.01899 7.80618 H 3 0.48347 0.00000 0.51624 0.00030 0.51653 H 4 0.48457 0.00000 0.51419 0.00124 0.51543 O 5 -0.70463 1.99974 6.68202 0.02287 8.70463 H 6 0.57213 0.00000 0.42754 0.00033 0.42787 H 7 0.24504 0.00000 0.75437 0.00060 0.75496 ======================================================================= * Total * 1.00000 5.99858 17.92612 0.07530 24.00000 Natural Population -------------------------------------------------------- Core 5.99858 ( 99.9764% of 6) Valence 17.92612 ( 99.5895% of 18) Natural Minimal Basis 23.92470 ( 99.6863% of 24) Natural Rydberg Basis 0.07530 ( 0.3137% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.91)2p( 2.34)3S( 0.01)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.35)2p( 4.43)3p( 0.01)3d( 0.01) H 3 1S( 0.52) H 4 1S( 0.51) O 5 [core]2S( 1.66)2p( 5.02)3d( 0.02) H 6 1S( 0.43) H 7 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.72842 0.27158 3 7 0 2 1 1 0.18 2(2) 1.90 23.52796 0.47204 3 7 0 2 1 1 0.52 3(3) 1.90 23.72842 0.27158 3 7 0 2 1 1 0.18 4(1) 1.80 23.72842 0.27158 3 7 0 2 0 1 0.18 5(2) 1.80 23.72842 0.27158 3 7 0 2 0 1 0.18 6(1) 1.70 23.72842 0.27158 3 7 0 2 0 1 0.18 7(2) 1.70 23.72842 0.27158 3 7 0 2 0 1 0.18 8(1) 1.60 23.33781 0.66219 3 6 0 3 0 1 0.52 9(2) 1.60 23.33781 0.66219 3 6 0 3 0 1 0.52 10(1) 1.50 21.41814 2.58186 3 5 0 4 2 4 0.91 11(2) 1.50 22.91355 1.08645 3 5 0 4 0 2 0.66 12(3) 1.50 22.91355 1.08645 3 5 0 4 0 2 0.66 13(1) 1.80 23.72842 0.27158 3 7 0 2 0 1 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99859 ( 99.976% of 6) Valence Lewis 17.72983 ( 98.499% of 18) ================== ============================ Total Lewis 23.72842 ( 98.868% of 24) ----------------------------------------------------- Valence non-Lewis 0.24337 ( 1.014% of 24) Rydberg non-Lewis 0.02822 ( 0.118% of 24) ================== ============================ Total non-Lewis 0.27158 ( 1.132% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99905) BD ( 1) C 1 - N 2 ( 21.54%) 0.4641* C 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0314 0.0000 0.0606 -0.0356 0.0000 0.0000 ( 78.46%) 0.8858* N 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0187 0.0000 -0.0351 0.0236 0.0000 0.0000 2. (1.99590) BD ( 2) C 1 - N 2 ( 38.36%) 0.6193* C 1 s( 34.55%)p 1.89( 65.31%)d 0.00( 0.14%) -0.0001 0.5860 -0.0458 -0.0008 0.6771 0.0414 -0.4389 -0.0199 0.0000 0.0000 -0.0322 0.0000 0.0000 0.0120 -0.0134 ( 61.64%) 0.7851* N 2 s( 38.58%)p 1.58( 61.13%)d 0.01( 0.29%) 0.0000 0.6210 -0.0136 0.0004 -0.6683 -0.0240 0.4048 0.0167 0.0000 0.0000 -0.0407 0.0000 0.0000 0.0223 -0.0267 3. (1.99649) BD ( 1) C 1 - O 5 ( 32.52%) 0.5702* C 1 s( 29.45%)p 2.39( 70.29%)d 0.01( 0.26%) -0.0002 0.5410 -0.0428 -0.0037 -0.7317 -0.0421 -0.4068 -0.0192 0.0000 0.0000 0.0407 0.0000 0.0000 0.0217 -0.0205 ( 67.48%) 0.8215* O 5 s( 35.31%)p 1.82( 64.30%)d 0.01( 0.39%) 0.0000 0.5942 -0.0002 -0.0013 0.6831 0.0070 0.4199 0.0004 0.0000 0.0000 0.0509 0.0000 0.0000 0.0147 -0.0327 4. (1.98755) BD ( 1) C 1 - H 7 ( 62.60%) 0.7912* C 1 s( 36.28%)p 1.75( 63.59%)d 0.00( 0.13%) -0.0002 0.6005 0.0472 0.0019 -0.0010 -0.0009 0.7965 -0.0387 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0319 -0.0162 ( 37.40%) 0.6115* H 7 s(100.00%) 1.0000 0.0027 5. (1.98775) BD ( 1) N 2 - H 3 ( 74.15%) 0.8611* N 2 s( 30.71%)p 2.25( 69.16%)d 0.00( 0.13%) -0.0002 0.5542 0.0047 -0.0005 0.7412 0.0132 0.3762 -0.0212 0.0000 0.0000 0.0272 0.0000 0.0000 0.0093 -0.0213 ( 25.85%) 0.5084* H 3 s(100.00%) 1.0000 -0.0012 6. (1.98861) BD ( 1) N 2 - H 4 ( 74.45%) 0.8628* N 2 s( 30.56%)p 2.27( 69.32%)d 0.00( 0.12%) 0.0002 -0.5528 -0.0075 -0.0001 -0.0080 -0.0246 0.8322 0.0014 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0269 0.0210 ( 25.55%) 0.5055* H 4 s(100.00%) -1.0000 0.0048 7. (1.98638) BD ( 1) O 5 - H 6 ( 78.61%) 0.8866* O 5 s( 23.45%)p 3.25( 76.25%)d 0.01( 0.29%) -0.0002 0.4842 -0.0076 0.0016 -0.7211 -0.0189 0.4919 -0.0173 0.0000 0.0000 -0.0426 0.0000 0.0000 -0.0197 -0.0267 ( 21.39%) 0.4625* H 6 s(100.00%) 1.0000 -0.0019 8. (1.99939) CR ( 1) C 1 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99945) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99974) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.97895) LP ( 1) O 5 s( 41.14%)p 1.43( 58.74%)d 0.00( 0.13%) -0.0001 0.6414 0.0047 -0.0002 -0.0889 -0.0106 -0.7611 0.0023 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0295 0.0147 12. (1.80915) LP ( 2) O 5 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0075 0.0000 0.0276 0.0456 0.0000 0.0000 13. (0.00665) RY*( 1) C 1 s( 0.53%)p99.99( 89.88%)d18.23( 9.59%) 0.0000 -0.0361 -0.0030 0.0628 0.0254 -0.5170 -0.0244 -0.7939 0.0000 0.0000 -0.0636 0.0000 0.0000 -0.3021 -0.0239 14. (0.00443) RY*( 2) C 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0589 -0.0132 0.0000 0.9964 0.0596 0.0000 0.0000 15. (0.00313) RY*( 3) C 1 s( 52.18%)p 0.47( 24.54%)d 0.45( 23.28%) 0.0000 0.0321 0.7149 -0.0984 0.0278 -0.3385 -0.0660 0.3545 0.0000 0.0000 0.2225 0.0000 0.0000 -0.4261 0.0417 16. (0.00214) RY*( 4) C 1 s( 9.64%)p 7.33( 70.59%)d 2.05( 19.77%) 0.0000 -0.0091 0.3073 0.0428 -0.0542 0.7710 -0.0440 -0.3266 0.0000 0.0000 -0.1034 0.0000 0.0000 -0.4319 -0.0212 17. (0.00054) RY*( 5) C 1 s( 12.77%)p 0.12( 1.49%)d 6.72( 85.74%) 0.0000 0.0150 0.2556 -0.2492 -0.0401 -0.1009 -0.0135 0.0540 0.0000 0.0000 -0.9043 0.0000 0.0000 0.1526 0.1284 18. (0.00000) RY*( 6) C 1 s( 91.70%)p 0.03( 2.82%)d 0.06( 5.47%) 19. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 21. (0.00000) RY*( 9) C 1 s( 32.36%)p 0.34( 11.13%)d 1.75( 56.51%) 22. (0.00000) RY*(10) C 1 s( 0.54%)p 0.63( 0.34%)d99.99( 99.12%) 23. (0.00344) RY*( 1) N 2 s( 1.21%)p80.85( 98.16%)d 0.52( 0.63%) 0.0000 -0.0020 0.1089 0.0165 -0.0046 0.7048 0.0213 0.6959 0.0000 0.0000 0.0665 0.0000 0.0000 -0.0431 0.0003 24. (0.00072) RY*( 2) N 2 s( 0.00%)p 1.00( 96.66%)d 0.03( 3.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 0.9830 0.0000 -0.1323 -0.1261 0.0000 0.0000 25. (0.00052) RY*( 3) N 2 s( 23.46%)p 2.83( 66.32%)d 0.44( 10.23%) 0.0000 0.0030 0.4843 -0.0075 -0.0479 0.5136 0.0285 -0.6296 0.0000 0.0000 0.1943 0.0000 0.0000 -0.2270 0.1139 26. (0.00023) RY*( 4) N 2 s( 19.91%)p 0.01( 0.17%)d 4.02( 79.93%) 0.0000 -0.0121 0.4454 -0.0237 0.0370 0.0074 -0.0099 0.0124 0.0000 0.0000 -0.8702 0.0000 0.0000 0.0856 -0.1864 27. (0.00004) RY*( 5) N 2 s( 34.22%)p 0.59( 20.26%)d 1.33( 45.52%) 28. (0.00001) RY*( 6) N 2 s( 29.77%)p 0.18( 5.40%)d 2.18( 64.82%) 29. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 1.90%)d51.55( 98.10%) 30. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 1.62%)d60.81( 98.38%) 31. (0.00000) RY*( 9) N 2 s( 0.06%)p99.99( 5.81%)d99.99( 94.14%) 32. (0.00000) RY*(10) N 2 s( 91.52%)p 0.05( 4.28%)d 0.05( 4.20%) 33. (0.00030) RY*( 1) H 3 s(100.00%) 0.0012 1.0000 34. (0.00125) RY*( 1) H 4 s(100.00%) 0.0048 1.0000 35. (0.00265) RY*( 1) O 5 s( 7.81%)p11.63( 90.86%)d 0.17( 1.33%) 0.0000 0.0010 0.2774 0.0341 0.0002 -0.4426 0.0163 0.8440 0.0000 0.0000 -0.0698 0.0000 0.0000 0.0654 0.0648 36. (0.00095) RY*( 2) O 5 s( 0.00%)p 1.00( 95.65%)d 0.05( 4.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.9780 0.0000 0.1442 -0.1506 0.0000 0.0000 37. (0.00018) RY*( 3) O 5 s( 11.13%)p 1.27( 14.17%)d 6.71( 74.70%) 0.0000 0.0041 0.3201 -0.0938 0.0624 -0.2148 0.0193 -0.3022 0.0000 0.0000 -0.8065 0.0000 0.0000 -0.0349 0.3088 38. (0.00007) RY*( 4) O 5 s( 7.82%)p10.21( 79.81%)d 1.58( 12.38%) 39. (0.00001) RY*( 5) O 5 s( 81.49%)p 0.08( 6.43%)d 0.15( 12.09%) 40. (0.00001) RY*( 6) O 5 s( 5.65%)p 0.75( 4.23%)d15.95( 90.12%) 41. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 2.20%)d44.40( 97.80%) 42. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 2.43%)d40.22( 97.57%) 43. (0.00000) RY*( 9) O 5 s( 86.02%)p 0.04( 3.83%)d 0.12( 10.15%) 44. (0.00001) RY*(10) O 5 s( 0.19%)p 7.40( 1.38%)d99.99( 98.43%) 45. (0.00033) RY*( 1) H 6 s(100.00%) 0.0019 1.0000 46. (0.00060) RY*( 1) H 7 s(100.00%) -0.0027 1.0000 47. (0.18570) BD*( 1) C 1 - N 2 ( 78.46%) 0.8858* C 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0314 0.0000 0.0606 -0.0356 0.0000 0.0000 ( 21.54%) -0.4641* N 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0187 0.0000 -0.0351 0.0236 0.0000 0.0000 48. (0.01451) BD*( 2) C 1 - N 2 ( 61.64%) 0.7851* C 1 s( 34.55%)p 1.89( 65.31%)d 0.00( 0.14%) -0.0001 0.5860 -0.0458 -0.0008 0.6771 0.0414 -0.4389 -0.0199 0.0000 0.0000 -0.0322 0.0000 0.0000 0.0120 -0.0134 ( 38.36%) -0.6193* N 2 s( 38.58%)p 1.58( 61.13%)d 0.01( 0.29%) 0.0000 0.6210 -0.0136 0.0004 -0.6683 -0.0240 0.4048 0.0167 0.0000 0.0000 -0.0407 0.0000 0.0000 0.0223 -0.0267 49. (0.01057) BD*( 1) C 1 - O 5 ( 67.48%) 0.8215* C 1 s( 29.45%)p 2.39( 70.29%)d 0.01( 0.26%) -0.0002 0.5410 -0.0428 -0.0037 -0.7317 -0.0421 -0.4068 -0.0192 0.0000 0.0000 0.0407 0.0000 0.0000 0.0217 -0.0205 ( 32.52%) -0.5702* O 5 s( 35.31%)p 1.82( 64.30%)d 0.01( 0.39%) 0.0000 0.5942 -0.0002 -0.0013 0.6831 0.0070 0.4199 0.0004 0.0000 0.0000 0.0509 0.0000 0.0000 0.0147 -0.0327 50. (0.01774) BD*( 1) C 1 - H 7 ( 37.40%) 0.6115* C 1 s( 36.28%)p 1.75( 63.59%)d 0.00( 0.13%) 0.0002 -0.6005 -0.0472 -0.0019 0.0010 0.0009 -0.7965 0.0387 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0319 0.0162 ( 62.60%) -0.7912* H 7 s(100.00%) -1.0000 -0.0027 51. (0.00335) BD*( 1) N 2 - H 3 ( 25.85%) 0.5084* N 2 s( 30.71%)p 2.25( 69.16%)d 0.00( 0.13%) 0.0002 -0.5542 -0.0047 0.0005 -0.7412 -0.0132 -0.3762 0.0212 0.0000 0.0000 -0.0272 0.0000 0.0000 -0.0093 0.0213 ( 74.15%) -0.8611* H 3 s(100.00%) -1.0000 0.0012 52. (0.00814) BD*( 1) N 2 - H 4 ( 25.55%) 0.5055* N 2 s( 30.56%)p 2.27( 69.32%)d 0.00( 0.12%) -0.0002 0.5528 0.0075 0.0001 0.0080 0.0246 -0.8322 -0.0014 0.0000 0.0000 0.0080 0.0000 0.0000 -0.0269 -0.0210 ( 74.45%) -0.8628* H 4 s(100.00%) 1.0000 -0.0048 53. (0.00338) BD*( 1) O 5 - H 6 ( 21.39%) 0.4625* O 5 s( 23.45%)p 3.25( 76.25%)d 0.01( 0.29%) 0.0002 -0.4842 0.0076 -0.0016 0.7211 0.0189 -0.4919 0.0173 0.0000 0.0000 0.0426 0.0000 0.0000 0.0197 0.0267 ( 78.61%) -0.8866* H 6 s(100.00%) -1.0000 0.0019 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - N 2 90.0 328.7 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) C 1 - N 2 90.0 328.7 90.0 327.4 1.2 -- -- -- 3. BD ( 1) C 1 - O 5 90.0 210.1 90.0 208.8 1.2 90.0 31.3 1.3 4. BD ( 1) C 1 - H 7 90.0 88.4 90.0 90.1 1.8 -- -- -- 5. BD ( 1) N 2 - H 3 90.0 27.7 90.0 25.2 2.5 -- -- -- 6. BD ( 1) N 2 - H 4 90.0 269.4 90.0 272.2 2.9 -- -- -- 7. BD ( 1) O 5 - H 6 90.0 143.2 90.0 147.3 4.2 -- -- -- 11. LP ( 1) O 5 -- -- 90.0 262.5 -- -- -- -- 12. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- 47. BD*( 1) C 1 - N 2 90.0 328.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 / 36. RY*( 2) O 5 1.05 1.76 0.038 1. BD ( 1) C 1 - N 2 / 47. BD*( 1) C 1 - N 2 0.79 0.66 0.021 2. BD ( 2) C 1 - N 2 / 35. RY*( 1) O 5 1.09 2.70 0.048 2. BD ( 2) C 1 - N 2 / 53. BD*( 1) O 5 - H 6 2.56 1.90 0.062 3. BD ( 1) C 1 - O 5 / 23. RY*( 1) N 2 0.87 2.74 0.043 3. BD ( 1) C 1 - O 5 / 51. BD*( 1) N 2 - H 3 2.43 2.04 0.063 4. BD ( 1) C 1 - H 7 / 23. RY*( 1) N 2 2.71 2.25 0.070 4. BD ( 1) C 1 - H 7 / 35. RY*( 1) O 5 2.18 2.31 0.063 4. BD ( 1) C 1 - H 7 / 52. BD*( 1) N 2 - H 4 5.81 1.55 0.085 5. BD ( 1) N 2 - H 3 / 13. RY*( 1) C 1 2.22 2.05 0.060 5. BD ( 1) N 2 - H 3 / 16. RY*( 4) C 1 1.34 2.09 0.047 5. BD ( 1) N 2 - H 3 / 49. BD*( 1) C 1 - O 5 6.26 1.59 0.089 6. BD ( 1) N 2 - H 4 / 13. RY*( 1) C 1 2.41 2.04 0.063 6. BD ( 1) N 2 - H 4 / 15. RY*( 3) C 1 1.41 2.43 0.052 6. BD ( 1) N 2 - H 4 / 49. BD*( 1) C 1 - O 5 1.89 1.59 0.049 6. BD ( 1) N 2 - H 4 / 50. BD*( 1) C 1 - H 7 4.40 1.59 0.075 7. BD ( 1) O 5 - H 6 / 13. RY*( 1) C 1 3.18 2.14 0.074 7. BD ( 1) O 5 - H 6 / 17. RY*( 5) C 1 0.62 3.80 0.043 7. BD ( 1) O 5 - H 6 / 48. BD*( 2) C 1 - N 2 7.13 1.82 0.102 7. BD ( 1) O 5 - H 6 / 50. BD*( 1) C 1 - H 7 0.58 1.69 0.028 8. CR ( 1) C 1 / 25. RY*( 3) N 2 1.28 12.52 0.113 8. CR ( 1) C 1 / 46. RY*( 1) H 7 0.66 12.00 0.079 8. CR ( 1) C 1 / 51. BD*( 1) N 2 - H 3 0.92 12.05 0.094 8. CR ( 1) C 1 / 52. BD*( 1) N 2 - H 4 1.00 12.04 0.098 8. CR ( 1) C 1 / 53. BD*( 1) O 5 - H 6 0.72 12.00 0.083 9. CR ( 1) N 2 / 15. RY*( 3) C 1 2.71 17.01 0.192 9. CR ( 1) N 2 / 16. RY*( 4) C 1 1.61 16.66 0.146 9. CR ( 1) N 2 / 33. RY*( 1) H 3 0.57 16.20 0.086 9. CR ( 1) N 2 / 34. RY*( 1) H 4 0.59 16.22 0.087 10. CR ( 1) O 5 / 13. RY*( 1) C 1 1.98 21.59 0.185 10. CR ( 1) O 5 / 16. RY*( 4) C 1 1.51 21.63 0.161 11. LP ( 1) O 5 / 13. RY*( 1) C 1 1.11 1.99 0.042 11. LP ( 1) O 5 / 15. RY*( 3) C 1 1.80 2.38 0.059 11. LP ( 1) O 5 / 16. RY*( 4) C 1 1.81 2.03 0.054 11. LP ( 1) O 5 / 48. BD*( 2) C 1 - N 2 3.22 1.68 0.066 11. LP ( 1) O 5 / 50. BD*( 1) C 1 - H 7 8.88 1.55 0.105 12. LP ( 2) O 5 / 14. RY*( 2) C 1 3.85 2.99 0.101 12. LP ( 2) O 5 / 19. RY*( 7) C 1 1.44 1.23 0.039 12. LP ( 2) O 5 / 20. RY*( 8) C 1 0.56 2.69 0.037 12. LP ( 2) O 5 / 47. BD*( 1) C 1 - N 2 94.40 0.64 0.220 47. BD*( 1) C 1 - N 2 / 14. RY*( 2) C 1 1.34 2.35 0.162 47. BD*( 1) C 1 - N 2 / 19. RY*( 7) C 1 3.21 0.59 0.127 47. BD*( 1) C 1 - N 2 / 20. RY*( 8) C 1 0.78 2.05 0.117 47. BD*( 1) C 1 - N 2 / 24. RY*( 2) N 2 1.51 0.84 0.104 47. BD*( 1) C 1 - N 2 / 29. RY*( 7) N 2 0.51 1.81 0.089 47. BD*( 1) C 1 - N 2 / 36. RY*( 2) O 5 0.52 1.09 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4NO) 1. BD ( 1) C 1 - N 2 1.99905 -0.76205 36(v),47(g) 2. BD ( 2) C 1 - N 2 1.99590 -1.43230 53(v),35(v) 3. BD ( 1) C 1 - O 5 1.99649 -1.52558 51(v),23(v) 4. BD ( 1) C 1 - H 7 1.98755 -1.03891 52(v),23(v),35(v) 5. BD ( 1) N 2 - H 3 1.98775 -1.13511 49(v),13(v),16(v) 6. BD ( 1) N 2 - H 4 1.98861 -1.12856 50(v),13(v),49(v),15(v) 7. BD ( 1) O 5 - H 6 1.98638 -1.22769 48(v),13(v),17(v),50(v) 8. CR ( 1) C 1 1.99939 -11.52847 25(v),52(v),51(v),53(v) 46(v) 9. CR ( 1) N 2 1.99945 -15.70897 15(v),16(v),34(v),33(v) 10. CR ( 1) O 5 1.99974 -20.67899 13(v),16(v) 11. LP ( 1) O 5 1.97895 -1.07977 50(v),48(v),16(v),15(v) 13(v) 12. LP ( 2) O 5 1.80915 -0.74110 47(v),14(v),19(v),20(v) 13. RY*( 1) C 1 0.00665 0.91464 14. RY*( 2) C 1 0.00443 2.25026 15. RY*( 3) C 1 0.00313 1.29935 16. RY*( 4) C 1 0.00214 0.95414 17. RY*( 5) C 1 0.00054 2.56749 18. RY*( 6) C 1 0.00000 3.45163 19. RY*( 7) C 1 0.00000 0.48814 20. RY*( 8) C 1 0.00000 1.95013 21. RY*( 9) C 1 0.00000 1.76062 22. RY*( 10) C 1 0.00000 2.43621 23. RY*( 1) N 2 0.00344 1.21195 24. RY*( 2) N 2 0.00072 0.74240 25. RY*( 3) N 2 0.00052 0.99215 26. RY*( 4) N 2 0.00023 2.21853 27. RY*( 5) N 2 0.00004 1.36759 28. RY*( 6) N 2 0.00001 2.13418 29. RY*( 7) N 2 0.00000 1.71329 30. RY*( 8) N 2 0.00000 1.65776 31. RY*( 9) N 2 0.00000 2.21483 32. RY*( 10) N 2 0.00000 3.70838 33. RY*( 1) H 3 0.00030 0.48633 34. RY*( 1) H 4 0.00125 0.50685 35. RY*( 1) O 5 0.00265 1.27219 36. RY*( 2) O 5 0.00095 0.99405 37. RY*( 3) O 5 0.00018 2.13084 38. RY*( 4) O 5 0.00007 1.42794 39. RY*( 5) O 5 0.00001 1.85368 40. RY*( 6) O 5 0.00001 2.24698 41. RY*( 7) O 5 0.00000 1.77815 42. RY*( 8) O 5 0.00000 1.76505 43. RY*( 9) O 5 0.00000 3.31981 44. RY*( 10) O 5 0.00001 2.13370 45. RY*( 1) H 6 0.00033 0.55921 46. RY*( 1) H 7 0.00060 0.47363 47. BD*( 1) C 1 - N 2 0.18570 -0.09739 19(g),24(g),14(g),20(g) 36(v),29(g) 48. BD*( 2) C 1 - N 2 0.01451 0.59609 49. BD*( 1) C 1 - O 5 0.01057 0.45884 50. BD*( 1) C 1 - H 7 0.01774 0.46578 51. BD*( 1) N 2 - H 3 0.00335 0.51773 52. BD*( 1) N 2 - H 4 0.00814 0.51150 53. BD*( 1) O 5 - H 6 0.00338 0.46843 ------------------------------- Total Lewis 23.72842 ( 98.8684%) Valence non-Lewis 0.24337 ( 1.0140%) Rydberg non-Lewis 0.02822 ( 0.1176%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-2\SP\RMP2-FC\6-31G(d)\C1H4N1O1(1+)\ZDANOVSKAIA\01-J un-2018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\O-protonated formamide\\1,1\C\N,1,1.297108114\H,2,1.017637045,1, 121.0119638\H,2,1.021434234,1,120.6735429,3,180.,0\O,1,1.298041457,2,1 18.5994391,3,180.,0\H,5,0.98117808,1,113.0687728,2,180.,0\H,1,1.088185 375,2,119.6952967,3,0.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-169. 2640719\MP2=-169.7210396\RMSD=7.118e-09\PG=CS [SG(C1H4N1O1)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 16:51:31 2018.