Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6712. 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: EM64W-G09RevD.01 13-Apr-2013 20-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\diene ophile_631G_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72581 0.21505 0. C -0.72586 -1.11498 0.00013 O -2.0211 0.70099 -0.12972 H 0.06956 0.94117 0.04092 H 0.06951 -1.8411 0.04114 O -2.02107 -1.60087 -0.12982 C -2.84482 -0.44998 0.0623 H -3.24287 -0.45001 1.09231 H -3.65828 -0.44995 -0.66861 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725806 0.215054 0.000000 2 6 0 -0.725864 -1.114982 0.000129 3 8 0 -2.021102 0.700987 -0.129717 4 1 0 0.069564 0.941167 0.040922 5 1 0 0.069507 -1.841098 0.041139 6 8 0 -2.021065 -1.600870 -0.129818 7 6 0 -2.844819 -0.449979 0.062296 8 1 0 -3.242867 -0.450014 1.092311 9 1 0 -3.658282 -0.449952 -0.668613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330036 0.000000 3 O 1.389514 2.234333 0.000000 4 H 1.077742 2.205021 2.111324 0.000000 5 H 2.204989 1.077748 3.295760 2.782265 0.000000 6 O 2.234307 1.389431 2.301857 3.295730 2.111262 7 C 2.221793 2.221725 1.428321 3.229454 3.229389 8 H 2.823306 2.823180 2.076262 3.743395 3.743247 9 H 3.080372 3.080350 2.072541 4.041718 4.041713 6 7 8 9 6 O 0.000000 7 C 1.428296 0.000000 8 H 2.076263 1.104252 0.000000 9 H 2.072533 1.093595 1.809260 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 0.981521 0.665010 0.031473 2 6 0 0.981459 -0.665026 0.031602 3 8 0 -0.313774 1.150946 -0.098244 4 1 0 1.776892 1.391121 0.072395 5 1 0 1.776828 -1.391144 0.072612 6 8 0 -0.313743 -1.150911 -0.098345 7 6 0 -1.137494 -0.000018 0.093769 8 1 0 -1.535542 -0.000052 1.123784 9 1 0 -1.950957 0.000011 -0.637140 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9451775 8.5636810 4.5422243 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854805141994 1.256685874973 0.059475201391 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 Atom C1 Shell 2 SP 3 bf 2 - 5 1.854805141994 1.256685874973 0.059475201391 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 Atom C1 Shell 3 SP 1 bf 6 - 9 1.854805141994 1.256685874973 0.059475201391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854805141994 1.256685874973 0.059475201391 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854689263351 -1.256717911625 0.059718976063 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 Atom C2 Shell 6 SP 3 bf 17 - 20 1.854689263351 -1.256717911625 0.059718976063 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 Atom C2 Shell 7 SP 1 bf 21 - 24 1.854689263351 -1.256717911625 0.059718976063 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854689263351 -1.256717911625 0.059718976063 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -0.592947266602 2.174972274540 -0.185654403388 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 Atom O3 Shell 10 SP 3 bf 32 - 35 -0.592947266602 2.174972274540 -0.185654403388 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 Atom O3 Shell 11 SP 1 bf 36 - 39 -0.592947266602 2.174972274540 -0.185654403388 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -0.592947266602 2.174972274540 -0.185654403388 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.357840041785 2.628836834289 0.136806574201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.357840041785 2.628836834289 0.136806574201 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 3.357840041785 2.628836834289 0.136806574201 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 3.357719201889 -2.628882044539 0.137216644772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 3.357719201889 -2.628882044539 0.137216644772 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 3.357719201889 -2.628882044539 0.137216644772 0.1100000000D+01 0.1000000000D+01 Atom O6 Shell 19 S 6 bf 56 - 56 -0.592888205888 -2.174907052686 -0.185845265728 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 Atom O6 Shell 20 SP 3 bf 57 - 60 -0.592888205888 -2.174907052686 -0.185845265728 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 Atom O6 Shell 21 SP 1 bf 61 - 64 -0.592888205888 -2.174907052686 -0.185845265728 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 22 D 1 bf 65 - 70 -0.592888205888 -2.174907052686 -0.185845265728 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -2.149552237352 -0.000034367780 0.177197580566 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 Atom C7 Shell 24 SP 3 bf 72 - 75 -2.149552237352 -0.000034367780 0.177197580566 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 Atom C7 Shell 25 SP 1 bf 76 - 79 -2.149552237352 -0.000034367780 0.177197580566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -2.149552237352 -0.000034367780 0.177197580566 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -2.901753945258 -0.000098630378 2.123643843330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 -2.901753945258 -0.000098630378 2.123643843330 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -2.901753945258 -0.000098630378 2.123643843330 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 91 - 91 -3.686774526456 0.000020492388 -1.204020257496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 92 - 92 -3.686774526456 0.000020492388 -1.204020257496 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 P 1 bf 93 - 95 -3.686774526456 0.000020492388 -1.204020257496 0.1100000000D+01 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6477917425 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=11363506. 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) = -267.116365554 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0088 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17708 -19.17707 -10.29361 -10.23528 -10.23437 Alpha occ. eigenvalues -- -1.10932 -1.01363 -0.76943 -0.64997 -0.61257 Alpha occ. eigenvalues -- -0.53866 -0.50447 -0.45136 -0.44124 -0.38818 Alpha occ. eigenvalues -- -0.36718 -0.35216 -0.33776 -0.19617 Alpha virt. eigenvalues -- 0.03668 0.11488 0.11924 0.13071 0.14017 Alpha virt. eigenvalues -- 0.16654 0.16663 0.19405 0.32239 0.39114 Alpha virt. eigenvalues -- 0.48146 0.51763 0.53225 0.54448 0.57783 Alpha virt. eigenvalues -- 0.60209 0.62275 0.66285 0.72276 0.79518 Alpha virt. eigenvalues -- 0.81543 0.81999 0.85143 0.88791 0.94434 Alpha virt. eigenvalues -- 1.00348 1.02764 1.05523 1.05530 1.13570 Alpha virt. eigenvalues -- 1.21007 1.26330 1.34512 1.39758 1.40784 Alpha virt. eigenvalues -- 1.50471 1.53026 1.67016 1.70347 1.78958 Alpha virt. eigenvalues -- 1.86807 1.87153 1.92572 1.92606 1.94238 Alpha virt. eigenvalues -- 1.94721 2.04735 2.05390 2.06636 2.08201 Alpha virt. eigenvalues -- 2.23170 2.39378 2.40631 2.43155 2.44721 Alpha virt. eigenvalues -- 2.50404 2.51138 2.57017 2.61905 2.66682 Alpha virt. eigenvalues -- 2.71830 2.76499 2.78974 2.82690 2.93710 Alpha virt. eigenvalues -- 3.01317 3.14376 3.23101 3.25746 3.40209 Alpha virt. eigenvalues -- 3.71513 3.93300 4.07578 4.24888 4.43435 Alpha virt. eigenvalues -- 4.60565 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17708 -19.17707 -10.29361 -10.23528 -10.23437 1 1 C 1S -0.00001 0.00000 -0.00010 0.70121 0.70278 2 2S 0.00001 0.00027 -0.00035 0.03420 0.03493 3 2PX 0.00011 -0.00033 -0.00005 -0.00076 -0.00072 4 2PY 0.00001 0.00016 0.00016 0.00046 -0.00007 5 2PZ 0.00001 -0.00004 -0.00001 -0.00003 -0.00006 6 3S 0.00069 -0.00192 0.00057 -0.00456 -0.01149 7 3PX -0.00112 0.00131 -0.00116 0.00022 -0.00029 8 3PY -0.00014 -0.00053 -0.00081 0.00000 0.00304 9 3PZ -0.00007 0.00017 0.00001 -0.00005 0.00000 10 4XX -0.00009 0.00013 0.00019 -0.00646 -0.00606 11 4YY -0.00015 0.00007 -0.00001 -0.00652 -0.00609 12 4ZZ -0.00003 0.00001 -0.00013 -0.00693 -0.00679 13 4XY -0.00005 -0.00009 0.00002 0.00002 0.00017 14 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00007 15 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00001 16 2 C 1S 0.00000 -0.00001 -0.00010 0.70244 -0.70155 17 2S 0.00026 0.00010 -0.00035 0.03426 -0.03487 18 2PX -0.00034 -0.00001 -0.00005 -0.00076 0.00072 19 2PY -0.00015 -0.00006 -0.00016 -0.00046 -0.00007 20 2PZ -0.00004 -0.00001 -0.00001 -0.00003 0.00006 21 3S -0.00204 0.00001 0.00057 -0.00458 0.01148 22 3PX 0.00161 -0.00062 -0.00116 0.00022 0.00029 23 3PY 0.00045 0.00030 0.00081 0.00000 0.00304 24 3PZ 0.00018 -0.00002 0.00001 -0.00005 0.00000 25 4XX 0.00015 -0.00004 0.00019 -0.00647 0.00605 26 4YY 0.00012 -0.00012 -0.00001 -0.00653 0.00608 27 4ZZ 0.00002 -0.00003 -0.00013 -0.00695 0.00677 28 4XY 0.00006 0.00008 -0.00002 -0.00002 0.00017 29 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00007 30 4YZ 0.00001 0.00001 0.00001 -0.00002 -0.00001 31 3 O 1S -0.16598 0.97875 -0.00007 0.00005 -0.00004 32 2S -0.00423 0.02546 0.00000 0.00048 0.00017 33 2PX -0.00006 0.00029 0.00010 -0.00003 -0.00001 34 2PY 0.00017 -0.00088 -0.00001 -0.00007 0.00003 35 2PZ -0.00002 0.00017 -0.00001 0.00004 -0.00001 36 3S -0.00252 0.01262 0.00124 -0.00203 0.00021 37 3PX -0.00017 0.00025 -0.00058 -0.00033 -0.00087 38 3PY 0.00001 -0.00037 0.00046 0.00105 0.00021 39 3PZ -0.00008 0.00006 0.00001 -0.00035 -0.00006 40 4XX 0.00139 -0.00806 -0.00023 -0.00017 -0.00049 41 4YY 0.00135 -0.00811 -0.00054 0.00017 -0.00011 42 4ZZ 0.00141 -0.00799 0.00011 0.00043 0.00024 43 4XY 0.00001 -0.00001 -0.00024 0.00010 0.00029 44 4XZ 0.00002 0.00001 0.00002 -0.00006 -0.00009 45 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 46 4 H 1S 0.00010 0.00007 0.00007 -0.00049 -0.00042 47 2S 0.00032 -0.00009 0.00067 0.00103 0.00109 48 3PX -0.00002 0.00001 0.00001 0.00015 0.00028 49 3PY -0.00005 0.00004 0.00000 0.00002 0.00007 50 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 51 5 H 1S 0.00003 0.00012 0.00007 -0.00049 0.00042 52 2S -0.00019 0.00027 0.00067 0.00103 -0.00109 53 3PX 0.00002 -0.00002 0.00001 0.00015 -0.00028 54 3PY -0.00006 0.00003 0.00000 -0.00002 0.00007 55 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 56 6 O 1S 0.97875 0.16600 -0.00007 0.00005 0.00004 57 2S 0.02543 0.00440 0.00001 0.00048 -0.00017 58 2PX 0.00029 0.00004 0.00010 -0.00003 0.00001 59 2PY 0.00088 0.00013 0.00001 0.00007 0.00003 60 2PZ 0.00017 0.00004 -0.00001 0.00004 0.00001 61 3S 0.01274 0.00178 0.00124 -0.00203 -0.00022 62 3PX 0.00030 -0.00007 -0.00058 -0.00033 0.00087 63 3PY 0.00036 0.00011 -0.00046 -0.00105 0.00021 64 3PZ 0.00008 -0.00005 0.00001 -0.00035 0.00006 65 4XX -0.00807 -0.00135 -0.00023 -0.00017 0.00049 66 4YY -0.00810 -0.00140 -0.00054 0.00017 0.00011 67 4ZZ -0.00801 -0.00131 0.00011 0.00044 -0.00024 68 4XY 0.00001 -0.00001 0.00024 -0.00010 0.00029 69 4XZ 0.00000 0.00002 0.00002 -0.00006 0.00009 70 4YZ -0.00002 -0.00001 -0.00011 -0.00010 0.00004 71 7 C 1S 0.00002 0.00002 0.99306 0.00001 0.00000 72 2S 0.00019 0.00027 0.04854 -0.00050 0.00000 73 2PX 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0.00002 90 3PZ -0.00006 0.00005 0.00000 0.00004 0.00000 91 9 H 1S -0.00134 -0.00043 0.00000 0.00468 0.00000 92 2S -0.00218 -0.00115 0.00000 0.00124 0.00000 93 3PX -0.00001 -0.00012 0.00000 0.00008 0.00000 94 3PY 0.00000 0.00000 -0.00007 0.00000 0.00004 95 3PZ -0.00004 0.00001 0.00000 0.00003 0.00000 86 87 88 89 90 86 8 H 1S 0.22719 87 2S 0.12962 0.21766 88 3PX 0.00000 0.00000 0.00013 89 3PY 0.00000 0.00000 0.00000 0.00006 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 91 9 H 1S -0.00067 -0.01222 0.00001 0.00000 0.00005 92 2S -0.01124 -0.04515 0.00007 0.00000 0.00002 93 3PX -0.00001 -0.00007 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00007 0.00016 0.00000 0.00000 0.00001 91 92 93 94 95 91 9 H 1S 0.22704 92 2S 0.11732 0.16364 93 3PX 0.00000 0.00000 0.00032 94 3PY 0.00000 0.00000 0.00000 0.00006 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.71016 3 2PX 0.62287 4 2PY 0.76866 5 2PZ 0.64217 6 3S 0.43525 7 3PX 0.10871 8 3PY 0.15495 9 3PZ 0.43557 10 4XX 0.00671 11 4YY 0.00213 12 4ZZ -0.02615 13 4XY 0.01917 14 4XZ 0.00895 15 4YZ 0.00914 16 2 C 1S 1.99171 17 2S 0.71015 18 2PX 0.62290 19 2PY 0.76866 20 2PZ 0.64216 21 3S 0.43524 22 3PX 0.10870 23 3PY 0.15496 24 3PZ 0.43555 25 4XX 0.00672 26 4YY 0.00213 27 4ZZ -0.02615 28 4XY 0.01918 29 4XZ 0.00895 30 4YZ 0.00915 31 3 O 1S 1.99239 32 2S 0.90122 33 2PX 0.81681 34 2PY 0.96221 35 2PZ 1.13037 36 3S 1.00926 37 3PX 0.40980 38 3PY 0.56249 39 3PZ 0.68862 40 4XX 0.00973 41 4YY -0.00069 42 4ZZ -0.01476 43 4XY 0.01080 44 4XZ 0.00487 45 4YZ 0.00411 46 4 H 1S 0.53266 47 2S 0.33269 48 3PX 0.00554 49 3PY 0.00467 50 3PZ 0.00333 51 5 H 1S 0.53266 52 2S 0.33270 53 3PX 0.00554 54 3PY 0.00467 55 3PZ 0.00333 56 6 O 1S 1.99239 57 2S 0.90122 58 2PX 0.81684 59 2PY 0.96225 60 2PZ 1.13035 61 3S 1.00922 62 3PX 0.40978 63 3PY 0.56249 64 3PZ 0.68859 65 4XX 0.00973 66 4YY -0.00069 67 4ZZ -0.01476 68 4XY 0.01080 69 4XZ 0.00487 70 4YZ 0.00411 71 7 C 1S 1.99198 72 2S 0.71771 73 2PX 0.66943 74 2PY 0.52991 75 2PZ 0.77370 76 3S 0.42944 77 3PX 0.16804 78 3PY 0.09206 79 3PZ 0.27934 80 4XX -0.00194 81 4YY 0.00359 82 4ZZ -0.00676 83 4XY 0.02486 84 4XZ 0.01842 85 4YZ 0.01118 86 8 H 1S 0.54391 87 2S 0.34964 88 3PX 0.00234 89 3PY 0.00113 90 3PZ 0.00719 91 9 H 1S 0.54443 92 2S 0.32719 93 3PX 0.00515 94 3PY 0.00107 95 3PZ 0.00477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763384 0.628924 0.250168 0.383792 -0.040697 -0.047965 2 C 0.628924 4.763365 -0.047953 -0.040693 0.383795 0.250190 3 O 0.250168 -0.047953 8.179361 -0.033520 0.002715 -0.042326 4 H 0.383792 -0.040693 -0.033520 0.559758 0.000987 0.002715 5 H -0.040697 0.383795 0.002715 0.000987 0.559769 -0.033523 6 O -0.047965 0.250190 -0.042326 0.002715 -0.033523 8.179281 7 C -0.059268 -0.059267 0.264390 0.006104 0.006105 0.264408 8 H 0.007261 0.007256 -0.053805 -0.000047 -0.000047 -0.053796 9 H 0.004388 0.004392 -0.031786 -0.000207 -0.000207 -0.031788 7 8 9 1 C -0.059268 0.007261 0.004388 2 C -0.059267 0.007256 0.004392 3 O 0.264390 -0.053805 -0.031786 4 H 0.006104 -0.000047 -0.000207 5 H 0.006105 -0.000047 -0.000207 6 O 0.264408 -0.053796 -0.031788 7 C 4.536073 0.361627 0.380791 8 H 0.361627 0.704737 -0.068977 9 H 0.380791 -0.068977 0.625999 Mulliken charges: 1 1 C 0.110014 2 C 0.109992 3 O -0.487244 4 H 0.121111 5 H 0.121103 6 O -0.487196 7 C 0.299036 8 H 0.095790 9 H 0.117394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231125 2 C 0.231095 3 O -0.487244 6 O -0.487196 7 C 0.512221 Electronic spatial extent (au): = 296.4752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5862 Y= -0.0002 Z= 0.3893 Tot= 0.7037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0303 YY= -30.8896 ZZ= -29.5323 XY= 0.0003 XZ= 0.0944 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7871 YY= -3.0722 ZZ= -1.7149 XY= 0.0003 XZ= 0.0944 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1333 YYY= -0.0006 ZZZ= -0.8270 XYY= 6.2721 XXY= 0.0004 XXZ= -0.3988 XZZ= -3.2642 YZZ= -0.0002 YYZ= 0.3620 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8603 YYYY= -155.2007 ZZZZ= -35.2037 XXXY= 0.0008 XXXZ= 3.0554 YYYX= 0.0005 YYYZ= -0.0005 ZZZX= -0.1463 ZZZY= 0.0003 XXYY= -46.8369 XXZZ= -36.7122 YYZZ= -32.3377 XXYZ= -0.0006 YYXZ= 0.0859 ZZXY= -0.0001 N-N= 1.776477917425D+02 E-N=-9.803150552121D+02 KE= 2.647891452127D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177079 29.027026 2 O -19.177069 29.027145 3 O -10.293608 15.889205 4 O -10.235276 15.874284 5 O -10.234375 15.888157 6 O -1.109317 2.292315 7 O -1.013633 2.788332 8 O -0.769426 1.771474 9 O -0.649970 1.927362 10 O -0.612565 1.768854 11 O -0.538662 1.342529 12 O -0.504470 1.278121 13 O -0.451362 1.627335 14 O -0.441243 1.748854 15 O -0.388176 2.028682 16 O -0.367177 2.410866 17 O -0.352160 1.365951 18 O -0.337758 2.362418 19 O -0.196173 1.975663 20 V 0.036677 1.649838 21 V 0.114879 1.821116 22 V 0.119242 1.058523 23 V 0.130711 1.349867 24 V 0.140174 1.807382 25 V 0.166537 1.445088 26 V 0.166630 1.207654 27 V 0.194049 2.508818 28 V 0.322394 1.777178 29 V 0.391141 2.405520 30 V 0.481460 1.803926 31 V 0.517628 2.096945 32 V 0.532250 2.387625 33 V 0.544480 2.645771 34 V 0.577830 1.855577 35 V 0.602090 2.540819 36 V 0.622750 2.172547 37 V 0.662849 1.995221 38 V 0.722758 2.092779 39 V 0.795177 2.586528 40 V 0.815425 2.711836 41 V 0.819985 2.552924 42 V 0.851427 2.307592 43 V 0.887914 2.624286 44 V 0.944336 3.328737 45 V 1.003480 2.463328 46 V 1.027639 2.420258 47 V 1.055227 2.769886 48 V 1.055304 3.051681 49 V 1.135703 2.738147 50 V 1.210073 2.604209 51 V 1.263299 2.953342 52 V 1.345117 2.475816 53 V 1.397582 2.531500 54 V 1.407842 2.795527 55 V 1.504710 2.832050 56 V 1.530265 2.614712 57 V 1.670163 2.805881 58 V 1.703468 2.730612 59 V 1.789575 3.017742 60 V 1.868073 3.466028 61 V 1.871531 3.224646 62 V 1.925724 3.214799 63 V 1.926055 3.490194 64 V 1.942381 3.468421 65 V 1.947210 3.348020 66 V 2.047351 3.110143 67 V 2.053903 3.175992 68 V 2.066358 3.314970 69 V 2.082011 3.500352 70 V 2.231704 3.362601 71 V 2.393778 3.379018 72 V 2.406309 3.853613 73 V 2.431546 3.787566 74 V 2.447206 3.719123 75 V 2.504035 3.806599 76 V 2.511381 3.767701 77 V 2.570166 3.939159 78 V 2.619049 4.265486 79 V 2.666816 3.943787 80 V 2.718301 4.084374 81 V 2.764993 4.195230 82 V 2.789741 4.037570 83 V 2.826895 4.388305 84 V 2.937101 4.252360 85 V 3.013168 4.818157 86 V 3.143760 4.887939 87 V 3.231010 4.966138 88 V 3.257463 5.243701 89 V 3.402089 5.079797 90 V 3.715130 6.261792 91 V 3.933001 10.540210 92 V 4.075778 10.979582 93 V 4.248877 10.260334 94 V 4.434351 9.895955 95 V 4.605649 9.300361 Total kinetic energy from orbitals= 2.647891452127D+02 1|1| IMPERIAL COLLEGE-CHWS-118|SP|RB3LYP|6-31G(d,p)|C3H4O2|ZX2015|20-N ov-2017|0||# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafin e pop=full gfprint||Title Card Required||0,1|C,0,-0.72580643,0.2150537 6,0.|C,0,-0.72586443,-1.11498224,0.000129|O,0,-2.02110243,0.70098676,- 0.129717|H,0,0.06956357,0.94116676,0.040922|H,0,0.06950657,-1.84109824 ,0.041139|O,0,-2.02106543,-1.60087024,-0.129818|C,0,-2.84481943,-0.449 97924,0.062296|H,0,-3.24286743,-0.45001424,1.092311|H,0,-3.65828243,-0 .44995224,-0.668613||Version=EM64W-G09RevD.01|State=1-A|HF=-267.116365 6|RMSD=3.949e-009|Dipole=0.2306319,-0.0000939,0.1531514|Quadrupole=3.5 591121,-2.2841275,-1.2749846,0.0002268,0.0701949,-0.0003714|PG=C01 [X( C3H4O2)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 16:27:27 2017.