Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1220. 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 08-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\Yr3 Comp Lab\E2\E2 13-dioxole opt-frq-MO 631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00583 0.67288 0.00001 O -0.30771 1.16674 -0.00001 C -1.18325 0. 0. C 1.00533 -0.67286 -0.00001 H 1.73813 1.44953 0. H -1.76049 -0.00009 0.93323 H -1.76047 -0.00011 -0.93325 H 1.73756 -1.45052 -0.00003 O -0.30757 -1.16661 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4033 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3457 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0674 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0973 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0973 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0681 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.5837 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.7121 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 136.7042 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.2803 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 108.4095 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 108.4096 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 106.2221 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 116.5238 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 108.4041 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 108.4041 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 136.7017 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 110.631 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 112.6673 calculate D2E/DX2 analytically ! ! A14 A(3,9,4) 106.2829 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0018 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 179.998 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) -0.003 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) 0.001 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,6) 116.3199 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -116.3198 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,9,4) -0.0017 calculate D2E/DX2 analytically ! ! D11 D(6,3,9,4) -116.3252 calculate D2E/DX2 analytically ! ! D12 D(7,3,9,4) 116.3218 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,3) 0.0029 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,3) -179.9979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005828 0.672884 0.000010 2 8 0 -0.307705 1.166738 -0.000010 3 6 0 -1.183247 0.000000 -0.000004 4 6 0 1.005329 -0.672864 -0.000012 5 1 0 1.738134 1.449526 0.000001 6 1 0 -1.760493 -0.000086 0.933227 7 1 0 -1.760474 -0.000112 -0.933247 8 1 0 1.737563 -1.450516 -0.000034 9 8 0 -0.307570 -1.166605 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403304 0.000000 3 C 2.290158 1.458716 0.000000 4 C 1.345748 2.260131 2.289675 0.000000 5 H 1.067448 2.065291 3.261226 2.245338 0.000000 6 H 2.996050 2.083987 1.097330 2.995553 3.900343 7 H 2.996051 2.083988 1.097330 2.995528 3.900341 8 H 2.245944 3.321617 3.261154 1.068134 2.900042 9 O 2.260251 2.333343 1.458690 1.402670 3.321001 6 7 8 9 6 H 0.000000 7 H 1.866474 0.000000 8 H 3.900143 3.900105 0.000000 9 O 2.083897 2.083897 2.064746 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 1.005829 -0.672883 -0.000010 2 8 0 -0.307703 -1.166739 0.000010 3 6 0 -1.183247 -0.000002 0.000004 4 6 0 1.005328 0.672865 0.000012 5 1 0 1.738136 -1.449524 -0.000001 6 1 0 -1.760493 0.000083 -0.933227 7 1 0 -1.760474 0.000109 0.933247 8 1 0 1.737561 1.450518 0.000034 9 8 0 -0.307571 1.166604 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6854264 8.3669500 4.3916273 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.900741721033 -1.271564036877 -0.000018946991 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 1.900741721033 -1.271564036877 -0.000018946991 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 1.900741721033 -1.271564036877 -0.000018946991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.900741721033 -1.271564036877 -0.000018946991 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.581474618643 -2.204816295760 0.000018847532 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 O2 Shell 6 SP 3 bf 17 - 20 -0.581474618643 -2.204816295760 0.000018847532 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 O2 Shell 7 SP 1 bf 21 - 24 -0.581474618643 -2.204816295760 0.000018847532 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.581474618643 -2.204816295760 0.000018847532 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.236012280260 -0.000003306049 0.000007509175 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 C3 Shell 10 SP 3 bf 32 - 35 -2.236012280260 -0.000003306049 0.000007509175 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 C3 Shell 11 SP 1 bf 36 - 39 -2.236012280260 -0.000003306049 0.000007509175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.236012280260 -0.000003306049 0.000007509175 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.899795213845 1.271531125688 0.000022626984 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 C4 Shell 14 SP 3 bf 47 - 50 1.899795213845 1.271531125688 0.000022626984 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 C4 Shell 15 SP 1 bf 51 - 54 1.899795213845 1.271531125688 0.000022626984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.899795213845 1.271531125688 0.000022626984 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.284601545913 -2.739202797184 -0.000001939456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.284601545913 -2.739202797184 -0.000001939456 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.326849131788 0.000157694588 -1.763543499544 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.326849131788 0.000157694588 -1.763543499544 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.326813227060 0.000206827517 1.763581194607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.326813227060 0.000206827517 1.763581194607 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.283514896967 2.741082355177 0.000064200959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.283514896967 2.741082355177 0.000064200959 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.581225632824 2.204562948676 -0.000039733978 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 O9 Shell 26 SP 3 bf 70 - 73 -0.581225632824 2.204562948676 -0.000039733978 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 O9 Shell 27 SP 1 bf 74 - 77 -0.581225632824 2.204562948676 -0.000039733978 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.581225632824 2.204562948676 -0.000039733978 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3527740501 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= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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=7023223. 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) = -267.106585756 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 1.01D-01 1.36D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 3.19D-02 8.59D-02. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 3.13D-04 3.58D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.42D-06 3.54D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 7.46D-09 1.80D-05. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 9.79D-12 6.04D-07. 4 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 5.65D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 147 with 24 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17363 -19.17355 -10.29566 -10.23691 -10.23610 Alpha occ. eigenvalues -- -1.09068 -1.00137 -0.76509 -0.64608 -0.61223 Alpha occ. eigenvalues -- -0.53394 -0.50160 -0.44693 -0.43637 -0.38902 Alpha occ. eigenvalues -- -0.35565 -0.34932 -0.34075 -0.19196 Alpha virt. eigenvalues -- 0.03761 0.10300 0.11418 0.12123 0.14671 Alpha virt. eigenvalues -- 0.15799 0.16659 0.17928 0.32454 0.38293 Alpha virt. eigenvalues -- 0.48024 0.51548 0.52301 0.53602 0.58375 Alpha virt. eigenvalues -- 0.59636 0.62277 0.68288 0.73445 0.81372 Alpha virt. eigenvalues -- 0.82022 0.83636 0.87451 0.89755 0.96951 Alpha virt. eigenvalues -- 0.98983 1.02682 1.05127 1.06930 1.14509 Alpha virt. eigenvalues -- 1.20209 1.36144 1.39298 1.41134 1.45086 Alpha virt. eigenvalues -- 1.53357 1.57858 1.67352 1.71428 1.86914 Alpha virt. eigenvalues -- 1.90643 1.90916 1.93927 1.99433 2.03647 Alpha virt. eigenvalues -- 2.17802 2.17830 2.18705 2.21488 2.34527 Alpha virt. eigenvalues -- 2.38407 2.52172 2.52897 2.67722 2.70598 Alpha virt. eigenvalues -- 2.73203 2.82453 2.87556 3.08722 3.91607 Alpha virt. eigenvalues -- 3.97613 4.13503 4.29660 4.34994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17363 -19.17355 -10.29566 -10.23691 -10.23610 1 1 C 1S -0.00001 0.00000 -0.00011 0.66241 0.73946 2 2S 0.00004 0.00025 -0.00035 0.03216 0.03664 3 2PX 0.00007 -0.00034 -0.00001 -0.00067 -0.00077 4 2PY -0.00003 -0.00015 -0.00016 -0.00045 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00038 -0.00207 0.00043 -0.00404 -0.01186 7 3PX -0.00077 0.00135 -0.00101 0.00014 0.00024 8 3PY 0.00026 0.00049 0.00080 0.00040 -0.00295 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 0.00016 0.00014 -0.00619 -0.00654 11 4YY -0.00012 0.00009 -0.00002 -0.00623 -0.00651 12 4ZZ -0.00003 0.00002 -0.00014 -0.00656 -0.00713 13 4XY 0.00004 0.00012 -0.00002 -0.00001 -0.00007 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 O 1S 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0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00352 -0.00031 -0.00342 0.00000 0.00001 62 2S -0.01231 -0.00074 -0.00828 0.00000 0.00044 63 6 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 64 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 65 7 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 66 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 67 8 H 1S 0.05038 0.02098 0.01572 0.00000 0.00005 68 2S 0.03780 0.01493 0.01378 0.00000 0.00013 69 9 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 70 2S -0.01796 -0.00760 0.00436 0.00000 0.00278 71 2PX 0.00811 0.00752 0.00311 0.00000 0.00395 72 2PY 0.00237 -0.00105 0.00401 0.00000 0.00253 73 2PZ 0.00000 0.00000 0.00000 0.00216 0.00000 74 3S -0.05059 -0.01441 0.00534 0.00000 0.00333 75 3PX 0.01527 0.00518 0.00406 0.00000 0.00398 76 3PY 0.00687 -0.00163 0.01064 0.00000 0.00326 77 3PZ 0.00000 0.00000 0.00000 -0.00512 0.00000 78 4XX 0.00254 -0.00026 0.00056 0.00000 0.00012 79 4YY 0.00020 -0.00004 -0.00027 0.00000 0.00024 80 4ZZ -0.00029 0.00029 0.00008 0.00000 -0.00006 81 4XY 0.00037 0.00014 0.00013 0.00000 0.00015 82 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 56 57 58 59 60 56 4YY 0.00110 57 4ZZ 0.00004 0.00117 58 4XY 0.00000 0.00000 0.00269 59 4XZ 0.00000 0.00000 0.00000 0.00120 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 61 5 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 62 2S -0.00034 0.00005 0.00016 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 67 8 H 1S 0.00111 -0.00077 0.00499 0.00000 0.00000 68 2S 0.00091 -0.00059 0.00093 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 70 2S -0.00022 -0.00010 0.00166 0.00000 0.00000 71 2PX -0.00066 -0.00042 0.00276 0.00000 0.00000 72 2PY 0.00014 -0.00006 0.00022 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00260 0.00058 74 3S -0.00039 -0.00044 0.00205 0.00000 0.00000 75 3PX -0.00197 -0.00196 0.00095 0.00000 0.00000 76 3PY -0.00060 -0.00038 0.00096 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00431 0.00107 78 4XX 0.00001 -0.00007 0.00001 0.00000 0.00000 79 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 61 62 63 64 65 61 5 H 1S 0.21484 62 2S 0.09810 0.11761 63 6 H 1S 0.00000 0.00000 0.22297 64 2S -0.00001 -0.00017 0.11366 0.16746 65 7 H 1S 0.00000 0.00000 -0.00058 -0.01039 0.22297 66 2S -0.00001 -0.00017 -0.01039 -0.03968 0.11366 67 8 H 1S 0.00000 0.00002 0.00000 -0.00001 0.00000 68 2S 0.00002 0.00054 0.00000 -0.00017 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00004 0.00000 70 2S 0.00000 0.00003 -0.00005 -0.00065 -0.00005 71 2PX 0.00000 0.00010 -0.00008 -0.00150 -0.00008 72 2PY 0.00000 0.00015 -0.00004 -0.00117 -0.00004 73 2PZ 0.00000 0.00000 -0.00013 -0.00385 -0.00013 74 3S 0.00000 0.00004 -0.00168 -0.00274 -0.00168 75 3PX 0.00002 0.00083 -0.00161 -0.00430 -0.00162 76 3PY 0.00003 0.00141 -0.00062 -0.00369 -0.00062 77 3PZ 0.00000 0.00000 -0.00326 -0.01649 -0.00326 78 4XX 0.00000 0.00000 0.00004 0.00030 0.00004 79 4YY 0.00000 0.00003 0.00000 -0.00026 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 81 4XY 0.00000 0.00000 0.00002 -0.00002 0.00002 82 4XZ 0.00000 0.00000 0.00005 0.00016 0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00006 0.00001 66 67 68 69 70 66 2S 0.16746 67 8 H 1S -0.00001 0.21478 68 2S -0.00017 0.09814 0.11772 69 9 O 1S 0.00004 0.00000 0.00019 2.07588 70 2S -0.00065 -0.00007 -0.00280 -0.04183 0.50761 71 2PX -0.00150 -0.00018 -0.00394 0.00000 0.00000 72 2PY -0.00117 -0.00001 -0.00017 0.00000 0.00000 73 2PZ -0.00385 0.00000 0.00000 0.00000 0.00000 74 3S -0.00274 -0.00307 -0.01500 -0.04088 0.45182 75 3PX -0.00430 -0.00244 -0.01026 0.00000 0.00000 76 3PY -0.00369 -0.00018 -0.00040 0.00000 0.00000 77 3PZ -0.01649 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00030 0.00015 0.00044 -0.00060 0.00180 79 4YY -0.00026 0.00000 0.00013 -0.00043 -0.00413 80 4ZZ 0.00005 0.00000 0.00013 -0.00037 -0.00609 81 4XY -0.00002 0.00002 0.00009 0.00000 0.00000 82 4XZ 0.00016 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00006 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53304 72 2PY 0.00000 0.65686 73 2PZ 0.00000 0.00000 0.82959 74 3S 0.00000 0.00000 0.00000 0.73383 75 3PX 0.13976 0.00000 0.00000 0.00000 0.14804 76 3PY 0.00000 0.21238 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29961 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01135 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00794 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27426 77 3PZ 0.00000 0.43481 78 4XX 0.00000 0.00000 0.00093 79 4YY 0.00000 0.00000 -0.00010 0.00287 80 4ZZ 0.00000 0.00000 0.00002 -0.00008 0.00055 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00160 82 4XZ 0.00000 0.00053 83 4YZ 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70988 3 2PX 0.61224 4 2PY 0.76888 5 2PZ 0.64391 6 3S 0.45729 7 3PX 0.11453 8 3PY 0.15758 9 3PZ 0.44799 10 4XX 0.01076 11 4YY 0.01116 12 4ZZ -0.02645 13 4XY 0.01998 14 4XZ 0.00853 15 4YZ 0.00866 16 2 O 1S 1.99242 17 2S 0.90339 18 2PX 0.80762 19 2PY 0.95072 20 2PZ 1.13711 21 3S 1.00798 22 3PX 0.40751 23 3PY 0.56893 24 3PZ 0.70018 25 4XX 0.01066 26 4YY -0.00018 27 4ZZ -0.01526 28 4XY 0.01065 29 4XZ 0.00433 30 4YZ 0.00337 31 3 C 1S 1.99198 32 2S 0.71447 33 2PX 0.64998 34 2PY 0.51488 35 2PZ 0.79124 36 3S 0.47673 37 3PX 0.17826 38 3PY 0.10648 39 3PZ 0.30069 40 4XX 0.00113 41 4YY 0.00067 42 4ZZ 0.01122 43 4XY 0.02357 44 4XZ 0.02149 45 4YZ 0.00914 46 4 C 1S 1.99165 47 2S 0.70986 48 2PX 0.61233 49 2PY 0.76894 50 2PZ 0.64369 51 3S 0.45718 52 3PX 0.11468 53 3PY 0.15771 54 3PZ 0.44773 55 4XX 0.01075 56 4YY 0.01118 57 4ZZ -0.02645 58 4XY 0.02000 59 4XZ 0.00855 60 4YZ 0.00867 61 5 H 1S 0.53042 62 2S 0.30421 63 6 H 1S 0.53841 64 2S 0.30515 65 7 H 1S 0.53841 66 2S 0.30515 67 8 H 1S 0.53021 68 2S 0.30444 69 9 O 1S 1.99242 70 2S 0.90340 71 2PX 0.80783 72 2PY 0.95087 73 2PZ 1.13698 74 3S 1.00776 75 3PX 0.40732 76 3PY 0.56891 77 3PZ 0.70004 78 4XX 0.01065 79 4YY -0.00019 80 4ZZ -0.01524 81 4XY 0.01066 82 4XZ 0.00434 83 4YZ 0.00338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821984 0.245980 -0.055720 0.621652 0.373923 0.005025 2 O 0.245980 8.188214 0.253392 -0.041460 -0.037302 -0.041540 3 C -0.055720 0.253392 4.663702 -0.055768 0.006294 0.360222 4 C 0.621652 -0.041460 -0.055768 4.821695 -0.039785 0.005028 5 H 0.373923 -0.037302 0.006294 -0.039785 0.528656 -0.000177 6 H 0.005025 -0.041540 0.360222 0.005028 -0.000177 0.617754 7 H 0.005026 -0.041542 0.360220 0.005027 -0.000177 -0.061038 8 H -0.039752 0.002624 0.006305 0.373839 0.000579 -0.000177 9 O -0.041527 -0.038922 0.253298 0.246245 0.002626 -0.041536 7 8 9 1 C 0.005026 -0.039752 -0.041527 2 O -0.041542 0.002624 -0.038922 3 C 0.360220 0.006305 0.253298 4 C 0.005027 0.373839 0.246245 5 H -0.000177 0.000579 0.002626 6 H -0.061038 -0.000177 -0.041536 7 H 0.617758 -0.000177 -0.041536 8 H -0.000177 0.528773 -0.037359 9 O -0.041536 -0.037359 8.187846 Mulliken charges: 1 1 C 0.063410 2 O -0.489443 3 C 0.208056 4 C 0.063527 5 H 0.165363 6 H 0.156440 7 H 0.156438 8 H 0.165345 9 O -0.489135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228773 2 O -0.489443 3 C 0.520934 4 C 0.228872 9 O -0.489135 APT charges: 1 1 C -0.381155 2 O -0.382161 3 C -0.432082 4 C -0.381450 5 H 0.555949 6 H 0.423256 7 H 0.423252 8 H 0.555850 9 O -0.381458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174794 2 O -0.382161 3 C 0.414426 4 C 0.174399 9 O -0.381458 Electronic spatial extent (au): = 302.7895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4472 Y= 0.0020 Z= 0.0000 Tot= 0.4473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1009 YY= -30.8883 ZZ= -29.3168 XY= -0.0014 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6678 YY= -3.1196 ZZ= -1.5481 XY= -0.0014 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4927 YYY= 0.0058 ZZZ= 0.0000 XYY= 6.8264 XXY= -0.0024 XXZ= 0.0001 XZZ= -3.9316 YZZ= 0.0011 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3805 YYYY= -158.7203 ZZZZ= -33.6593 XXXY= -0.0103 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= -0.0001 ZZZY= 0.0002 XXYY= -47.7140 XXZZ= -36.4867 YYZZ= -32.9693 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -0.0010 N-N= 1.753527740501D+02 E-N=-9.757095427642D+02 KE= 2.646233065538D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173627 29.027853 2 O -19.173548 29.027868 3 O -10.295659 15.889679 4 O -10.236906 15.875361 5 O -10.236100 15.887959 6 O -1.090685 2.291549 7 O -1.001375 2.777597 8 O -0.765088 1.739286 9 O -0.646081 1.928453 10 O -0.612229 1.724356 11 O -0.533941 1.301943 12 O -0.501598 1.205609 13 O -0.446930 1.661377 14 O -0.436369 1.807257 15 O -0.389024 2.025941 16 O -0.355648 1.398482 17 O -0.349322 2.521774 18 O -0.340750 2.228387 19 O -0.191961 1.990921 20 V 0.037611 1.664315 21 V 0.103004 1.949447 22 V 0.114177 1.028311 23 V 0.121229 1.634502 24 V 0.146707 1.771419 25 V 0.157991 1.345640 26 V 0.166587 1.065152 27 V 0.179283 2.416947 28 V 0.324538 1.872165 29 V 0.382932 2.390893 30 V 0.480242 1.825152 31 V 0.515477 2.419505 32 V 0.523007 1.951040 33 V 0.536016 2.561494 34 V 0.583748 1.890624 35 V 0.596356 2.521948 36 V 0.622766 2.149502 37 V 0.682882 2.093542 38 V 0.734447 2.126128 39 V 0.813719 2.616057 40 V 0.820217 2.623235 41 V 0.836364 2.753576 42 V 0.874515 2.486422 43 V 0.897554 2.613084 44 V 0.969509 3.534536 45 V 0.989833 2.259334 46 V 1.026820 2.790306 47 V 1.051270 2.595187 48 V 1.069295 3.151748 49 V 1.145093 2.831115 50 V 1.202089 2.595133 51 V 1.361439 3.180514 52 V 1.392982 2.542729 53 V 1.411345 2.500043 54 V 1.450864 2.691919 55 V 1.533566 2.854589 56 V 1.578579 2.692619 57 V 1.673522 2.901645 58 V 1.714281 2.723522 59 V 1.869138 3.333914 60 V 1.906428 3.538160 61 V 1.909160 3.935928 62 V 1.939271 3.435332 63 V 1.994330 3.355270 64 V 2.036472 3.788735 65 V 2.178022 3.737083 66 V 2.178301 3.837547 67 V 2.187050 3.416118 68 V 2.214876 3.410241 69 V 2.345267 3.592563 70 V 2.384073 3.668431 71 V 2.521718 3.762462 72 V 2.528966 4.279366 73 V 2.677216 4.351200 74 V 2.705977 4.250462 75 V 2.732032 4.859719 76 V 2.824532 4.584418 77 V 2.875563 4.580299 78 V 3.087224 4.786276 79 V 3.916072 10.587015 80 V 3.976133 10.872491 81 V 4.135026 10.245703 82 V 4.296604 10.180278 83 V 4.349935 9.998558 Total kinetic energy from orbitals= 2.646233065538D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.168 -0.010 72.174 0.000 0.001 30.190 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020395361 -0.018441861 -0.000004182 2 8 -0.002007969 -0.012685813 0.000002415 3 6 0.034872840 0.000049607 0.000000653 4 6 -0.019691148 0.018026652 0.000003109 5 1 0.010448647 0.000971729 -0.000000158 6 1 -0.005562930 0.000002628 -0.005578448 7 1 -0.005563104 0.000003612 0.005578127 8 1 0.010153321 -0.000562622 0.000000751 9 8 -0.002254296 0.012636067 -0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.034872840 RMS 0.011142610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020675729 RMS 0.006568138 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00111 0.01046 0.02233 0.03154 0.07883 Eigenvalues --- 0.08190 0.10258 0.10645 0.10942 0.11445 Eigenvalues --- 0.19549 0.23868 0.24313 0.27719 0.32707 Eigenvalues --- 0.34103 0.35966 0.39197 0.41027 0.41294 Eigenvalues --- 0.53861 RFO step: Lambda=-7.10191339D-03 EMin=-1.11207574D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08478552 RMS(Int)= 0.03049746 Iteration 2 RMS(Cart)= 0.02824592 RMS(Int)= 0.00417958 Iteration 3 RMS(Cart)= 0.00082716 RMS(Int)= 0.00409865 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00409865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65186 -0.01038 0.00000 -0.03105 -0.03046 2.62139 R2 2.54310 -0.02068 0.00000 -0.03405 -0.03237 2.51073 R3 2.01718 0.00788 0.00000 0.01921 0.01921 2.03639 R4 2.75657 -0.01472 0.00000 -0.05526 -0.05662 2.69995 R5 2.07365 -0.00182 0.00000 -0.00564 -0.00564 2.06801 R6 2.07365 -0.00182 0.00000 0.01112 0.01112 2.08477 R7 2.75653 -0.01466 0.00000 -0.05522 -0.05657 2.69995 R8 2.01848 0.00737 0.00000 0.01801 0.01801 2.03649 R9 2.65066 -0.01012 0.00000 -0.02978 -0.02919 2.62147 A1 1.93005 0.00245 0.00000 0.00327 -0.00203 1.92802 A2 1.96720 0.00577 0.00000 0.06486 0.06705 2.03425 A3 2.38594 -0.00822 0.00000 -0.06813 -0.06576 2.32018 A4 1.85494 -0.00459 0.00000 -0.01705 -0.02898 1.82596 A5 1.89210 0.00105 0.00000 0.02032 0.02203 1.91413 A6 1.89210 0.00105 0.00000 0.02302 0.02572 1.91782 A7 1.85393 0.00446 0.00000 0.02846 0.01561 1.86954 A8 2.03372 -0.00759 0.00000 -0.10419 -0.10426 1.92946 A9 1.89201 0.00106 0.00000 0.02048 0.02219 1.91420 A10 1.89201 0.00106 0.00000 0.02305 0.02575 1.91776 A11 2.38590 -0.00822 0.00000 -0.06801 -0.06563 2.32026 A12 1.93087 0.00230 0.00000 0.00244 -0.00285 1.92802 A13 1.96642 0.00592 0.00000 0.06556 0.06776 2.03417 A14 1.85499 -0.00462 0.00000 -0.01713 -0.02904 1.82594 D1 0.00003 0.00000 0.00000 -0.17757 -0.17500 -0.17496 D2 3.14159 0.00000 0.00000 -0.14276 -0.13908 3.00250 D3 3.14156 0.00000 0.00000 0.04675 0.04382 -3.09781 D4 -0.00005 0.00000 0.00000 0.00022 0.00022 0.00016 D5 0.00002 0.00000 0.00000 -0.00008 -0.00007 -0.00006 D6 3.14159 0.00000 0.00000 -0.04660 -0.04367 3.09792 D7 2.03016 0.00404 0.00000 0.32509 0.32407 2.35423 D8 -2.03016 -0.00404 0.00000 0.22397 0.22555 -1.80462 D9 0.00000 0.00000 0.00000 0.27668 0.27796 0.27796 D10 -0.00003 0.00000 0.00000 -0.27657 -0.27784 -0.27787 D11 -2.03026 -0.00403 0.00000 -0.32485 -0.32384 -2.35409 D12 2.03020 0.00403 0.00000 -0.22388 -0.22545 1.80475 D13 0.00005 0.00000 0.00000 0.17723 0.17466 0.17471 D14 -3.14156 0.00000 0.00000 0.14265 0.13898 -3.00258 Item Value Threshold Converged? Maximum Force 0.020676 0.000450 NO RMS Force 0.006568 0.000300 NO Maximum Displacement 0.299020 0.001800 NO RMS Displacement 0.109403 0.001200 NO Predicted change in Energy=-4.046552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976559 0.664116 -0.017262 2 8 0 -0.311110 1.149286 0.158225 3 6 0 -1.150145 0.000002 0.029747 4 6 0 0.976455 -0.664503 -0.017196 5 1 0 1.762236 1.398110 -0.089482 6 1 0 -1.899675 0.000093 0.827115 7 1 0 -1.637589 0.000056 -0.959940 8 1 0 1.761989 -1.398724 -0.089386 9 8 0 -0.311356 -1.149472 0.158131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387182 0.000000 3 C 2.228480 1.428754 0.000000 4 C 1.328619 2.231238 2.228497 0.000000 5 H 1.077613 2.102864 3.232782 2.208404 0.000000 6 H 3.070280 2.071617 1.094345 3.070289 4.025443 7 H 2.857165 2.081002 1.103215 2.857207 3.777706 8 H 2.208486 3.294147 3.232824 1.077662 2.796833 9 O 2.231275 2.298757 1.428754 1.387224 3.294126 6 7 8 9 6 H 0.000000 7 H 1.806171 0.000000 8 H 4.025474 3.777775 0.000000 9 O 2.071665 2.080959 2.102891 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 0.983586 -0.664288 0.028343 2 8 0 -0.310983 -1.149380 -0.085907 3 6 0 -1.142915 -0.000042 0.082168 4 6 0 0.983561 0.664331 0.028255 5 1 0 1.771758 -1.398329 0.063260 6 1 0 -1.929394 -0.000100 -0.678779 7 1 0 -1.582906 -0.000048 1.093846 8 1 0 1.771679 1.398504 0.063118 9 8 0 -0.311083 1.149377 -0.085849 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9286123 8.5943456 4.5371674 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6936673074 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= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 13-dioxole opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000005 -0.009202 0.000008 Ang= -1.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. 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) = -267.110425002 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266633 0.000849260 -0.000151625 2 8 -0.002228924 0.001393959 -0.000355319 3 6 0.001584854 -0.000000525 0.001853186 4 6 0.000262591 -0.000894547 -0.000171726 5 1 0.000765705 -0.000059186 -0.000101744 6 1 0.000019375 -0.000002875 -0.000078950 7 1 0.000788248 0.000003427 -0.000552896 8 1 0.000743579 0.000088170 -0.000102546 9 8 -0.002202059 -0.001377683 -0.000338380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228924 RMS 0.000936188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058414 RMS 0.000681590 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-03 DEPred=-4.05D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 7.83D-01 DXNew= 5.0454D-01 2.3480D+00 Trust test= 9.49D-01 RLast= 7.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00132 0.01044 0.02228 0.03148 0.08129 Eigenvalues --- 0.08166 0.09607 0.10728 0.10936 0.11438 Eigenvalues --- 0.19500 0.23764 0.24388 0.26973 0.32707 Eigenvalues --- 0.34060 0.35409 0.38483 0.41019 0.41219 Eigenvalues --- 0.54266 RFO step: Lambda=-1.32432473D-03 EMin=-1.31943416D-03 I= 1 Eig= -1.32D-03 Dot1= -4.69D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.69D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.19D-05. Quartic linear search produced a step of 0.02033. Iteration 1 RMS(Cart)= 0.07783504 RMS(Int)= 0.01215301 Iteration 2 RMS(Cart)= 0.01214424 RMS(Int)= 0.00295834 Iteration 3 RMS(Cart)= 0.00008883 RMS(Int)= 0.00295697 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00295697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62139 0.00122 -0.00062 0.00329 0.00320 2.62460 R2 2.51073 0.00146 -0.00066 0.00598 0.00691 2.51764 R3 2.03639 0.00052 0.00039 -0.00161 -0.00122 2.03518 R4 2.69995 -0.00018 -0.00115 0.00141 -0.00101 2.69894 R5 2.06801 -0.00007 -0.00011 -0.00680 -0.00692 2.06110 R6 2.08477 0.00015 0.00023 0.00650 0.00672 2.09150 R7 2.69995 -0.00017 -0.00115 0.00140 -0.00102 2.69894 R8 2.03649 0.00049 0.00037 -0.00151 -0.00114 2.03534 R9 2.62147 0.00120 -0.00059 0.00321 0.00316 2.62463 A1 1.92802 0.00015 -0.00004 -0.00855 -0.01236 1.91566 A2 2.03425 0.00050 0.00136 -0.00165 0.00132 2.03557 A3 2.32018 -0.00064 -0.00134 0.00900 0.00934 2.32952 A4 1.82596 -0.00112 -0.00059 -0.01859 -0.02827 1.79769 A5 1.91413 -0.00029 0.00045 0.00146 0.00448 1.91861 A6 1.91782 -0.00097 0.00052 0.00586 0.00807 1.92589 A7 1.86954 0.00206 0.00032 -0.02233 -0.03087 1.83867 A8 1.92946 0.00049 -0.00212 0.00683 0.00453 1.93400 A9 1.91420 -0.00029 0.00045 0.00152 0.00454 1.91873 A10 1.91776 -0.00096 0.00052 0.00580 0.00801 1.92577 A11 2.32026 -0.00065 -0.00133 0.00901 0.00935 2.32961 A12 1.92802 0.00015 -0.00006 -0.00848 -0.01230 1.91572 A13 2.03417 0.00051 0.00138 -0.00171 0.00128 2.03545 A14 1.82594 -0.00111 -0.00059 -0.01856 -0.02824 1.79770 D1 -0.17496 0.00037 -0.00356 -0.14022 -0.14245 -0.31741 D2 3.00250 0.00022 -0.00283 -0.11146 -0.11356 2.88894 D3 -3.09781 -0.00022 0.00089 0.03550 0.03591 -3.06190 D4 0.00016 -0.00001 0.00000 0.00015 0.00015 0.00032 D5 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D6 3.09792 0.00021 -0.00089 -0.03541 -0.03581 3.06211 D7 2.35423 0.00048 0.00659 0.21261 0.21758 2.57181 D8 -1.80462 0.00027 0.00459 0.22582 0.23148 -1.57313 D9 0.27796 -0.00021 0.00565 0.22292 0.22741 0.50538 D10 -0.27787 0.00021 -0.00565 -0.22283 -0.22732 -0.50519 D11 -2.35409 -0.00048 -0.00659 -0.21248 -0.21745 -2.57154 D12 1.80475 -0.00028 -0.00458 -0.22569 -0.23135 1.57340 D13 0.17471 -0.00036 0.00355 0.13998 0.14221 0.31692 D14 -3.00258 -0.00022 0.00283 0.11139 0.11350 -2.88908 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.260605 0.001800 NO RMS Displacement 0.087871 0.001200 NO Predicted change in Energy=-3.045410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962259 0.665955 -0.031248 2 8 0 -0.304976 1.135607 0.288947 3 6 0 -1.137951 0.000003 0.051536 4 6 0 0.962168 -0.666321 -0.031129 5 1 0 1.732915 1.406841 -0.161785 6 1 0 -1.974850 0.000113 0.750959 7 1 0 -1.499683 0.000057 -0.994454 8 1 0 1.732707 -1.407466 -0.161617 9 8 0 -0.305224 -1.135822 0.288745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388878 0.000000 3 C 2.204819 1.428219 0.000000 4 C 1.332276 2.225994 2.204840 0.000000 5 H 1.076969 2.104692 3.204149 2.215654 0.000000 6 H 3.111560 2.071541 1.090685 3.111571 4.069338 7 H 2.726233 2.088999 1.106772 2.726310 3.622440 8 H 2.215775 3.289738 3.204228 1.077057 2.814307 9 O 2.226053 2.271430 1.428216 1.388897 3.289700 6 7 8 9 6 H 0.000000 7 H 1.808935 0.000000 8 H 4.069404 3.622579 0.000000 9 O 2.071627 2.088911 2.104704 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 0.974944 -0.666140 0.051065 2 8 0 -0.315501 -1.135706 -0.156882 3 6 0 -1.124396 -0.000027 0.152525 4 6 0 0.974942 0.666136 0.050893 5 1 0 1.754017 -1.407080 0.113633 6 1 0 -2.019340 -0.000099 -0.470907 7 1 0 -1.393120 -0.000012 1.226178 8 1 0 1.754003 1.407227 0.113355 9 8 0 -0.315562 1.135724 -0.156763 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9741382 8.5977620 4.6220615 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 178.1208985114 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= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 13-dioxole opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 -0.008162 0.000008 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. 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) = -267.109539038 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368856 -0.001134778 0.001562851 2 8 -0.006434333 0.002670125 -0.005595574 3 6 0.005462883 0.000007424 0.007509575 4 6 0.000385034 0.001064956 0.001518595 5 1 0.001673257 -0.000163232 -0.000436656 6 1 0.000507287 -0.000006627 0.001160782 7 1 0.002806984 0.000006438 0.000275034 8 1 0.001631677 0.000213193 -0.000435245 9 8 -0.006401645 -0.002657500 -0.005559362 ------------------------------------------------------------------- Cartesian Forces: Max 0.007509575 RMS 0.003150286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006095408 RMS 0.002018191 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94290. Iteration 1 RMS(Cart)= 0.07950607 RMS(Int)= 0.00674913 Iteration 2 RMS(Cart)= 0.00676887 RMS(Int)= 0.00015842 Iteration 3 RMS(Cart)= 0.00003990 RMS(Int)= 0.00015461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62460 0.00227 -0.00302 0.00000 -0.00305 2.62155 R2 2.51764 0.00068 -0.00652 0.00000 -0.00660 2.51104 R3 2.03518 0.00114 0.00115 0.00000 0.00115 2.03632 R4 2.69894 -0.00276 0.00095 0.00000 0.00102 2.69996 R5 2.06110 0.00036 0.00652 0.00000 0.00652 2.06762 R6 2.09150 -0.00118 -0.00634 0.00000 -0.00634 2.08516 R7 2.69894 -0.00274 0.00096 0.00000 0.00103 2.69996 R8 2.03534 0.00107 0.00108 0.00000 0.00108 2.03642 R9 2.62463 0.00225 -0.00298 0.00000 -0.00301 2.62163 A1 1.91566 0.00069 0.01165 0.00000 0.01185 1.92751 A2 2.03557 0.00095 -0.00125 0.00000 -0.00133 2.03424 A3 2.32952 -0.00156 -0.00881 0.00000 -0.00889 2.32063 A4 1.79769 -0.00276 0.02666 0.00000 0.02714 1.82483 A5 1.91861 -0.00060 -0.00422 0.00000 -0.00435 1.91426 A6 1.92589 -0.00337 -0.00761 0.00000 -0.00771 1.91818 A7 1.83867 0.00610 0.02911 0.00000 0.02957 1.86824 A8 1.93400 0.00198 -0.00428 0.00000 -0.00426 1.92973 A9 1.91873 -0.00061 -0.00428 0.00000 -0.00440 1.91433 A10 1.92577 -0.00336 -0.00756 0.00000 -0.00766 1.91812 A11 2.32961 -0.00156 -0.00881 0.00000 -0.00890 2.32071 A12 1.91572 0.00068 0.01160 0.00000 0.01180 1.92752 A13 2.03545 0.00096 -0.00121 0.00000 -0.00129 2.03416 A14 1.79770 -0.00275 0.02663 0.00000 0.02711 1.82481 D1 -0.31741 0.00262 0.13431 0.00000 0.13426 -0.18315 D2 2.88894 0.00157 0.10708 0.00000 0.10705 2.99600 D3 -3.06190 -0.00145 -0.03386 0.00000 -0.03384 -3.09575 D4 0.00032 -0.00001 -0.00014 0.00000 -0.00014 0.00017 D5 -0.00011 0.00000 0.00005 0.00000 0.00005 -0.00006 D6 3.06211 0.00144 0.03376 0.00000 0.03375 3.09586 D7 2.57181 0.00006 -0.20516 0.00000 -0.20508 2.36673 D8 -1.57313 -0.00011 -0.21827 0.00000 -0.21833 -1.79146 D9 0.50538 -0.00234 -0.21443 0.00000 -0.21440 0.29098 D10 -0.50519 0.00233 0.21434 0.00000 0.21431 -0.29088 D11 -2.57154 -0.00007 0.20503 0.00000 0.20496 -2.36659 D12 1.57340 0.00009 0.21814 0.00000 0.21821 1.79161 D13 0.31692 -0.00261 -0.13409 0.00000 -0.13404 0.18288 D14 -2.88908 -0.00157 -0.10701 0.00000 -0.10699 -2.99607 Item Value Threshold Converged? Maximum Force 0.006095 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.246624 0.001800 NO RMS Displacement 0.082960 0.001200 NO Predicted change in Energy=-2.835549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975998 0.664200 -0.018062 2 8 0 -0.310848 1.148738 0.165651 3 6 0 -1.149681 0.000002 0.031049 4 6 0 0.975896 -0.664584 -0.017993 5 1 0 1.761005 1.398521 -0.093619 6 1 0 -1.904482 0.000094 0.823140 7 1 0 -1.630191 0.000054 -0.962249 8 1 0 1.760761 -1.399134 -0.093517 9 8 0 -0.311093 -1.148924 0.165552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387264 0.000000 3 C 2.227573 1.428759 0.000000 4 C 1.328784 2.231047 2.227590 0.000000 5 H 1.077577 2.102900 3.231639 2.208737 0.000000 6 H 3.073407 2.071556 1.094136 3.073415 4.028876 7 H 2.850404 2.081416 1.103418 2.850448 3.769673 8 H 2.208822 3.293992 3.231682 1.077627 2.797655 9 O 2.231085 2.297662 1.428759 1.387305 3.293970 6 7 8 9 6 H 0.000000 7 H 1.806336 0.000000 8 H 4.028909 3.769745 0.000000 9 O 2.071607 2.081371 2.102927 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 0.983250 -0.664372 0.029664 2 8 0 -0.311158 -1.148832 -0.089947 3 6 0 -1.142206 -0.000042 0.086095 4 6 0 0.983226 0.664412 0.029571 5 1 0 1.770994 -1.398740 0.066184 6 1 0 -1.935389 -0.000101 -0.667559 7 1 0 -1.572827 -0.000046 1.102016 8 1 0 1.770917 1.398915 0.066034 9 8 0 -0.311256 1.148830 -0.089885 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9302271 8.5942986 4.5404768 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7088685499 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= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 13-dioxole opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000438 0.000000 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.007727 -0.000008 Ang= -0.89 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110426751 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226826 0.000755054 -0.000110040 2 8 -0.002429596 0.001409392 -0.000504189 3 6 0.001838188 -0.000000113 0.002058441 4 6 0.000224186 -0.000801698 -0.000131389 5 1 0.000813574 -0.000063741 -0.000113833 6 1 0.000053667 -0.000003057 -0.000052384 7 1 0.000885418 0.000003599 -0.000545796 8 1 0.000790341 0.000093948 -0.000114588 9 8 -0.002402604 -0.001393384 -0.000486222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429596 RMS 0.001008611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002259822 RMS 0.000729484 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01044 0.02231 0.03148 0.08154 Eigenvalues --- 0.08165 0.09966 0.10936 0.11081 0.11438 Eigenvalues --- 0.19495 0.23755 0.24490 0.30061 0.32745 Eigenvalues --- 0.34270 0.35356 0.39344 0.41027 0.41280 Eigenvalues --- 0.54316 RFO step: Lambda=-9.01127064D-05 EMin= 2.13177286D-03 Quartic linear search produced a step of 0.02115. Iteration 1 RMS(Cart)= 0.01259590 RMS(Int)= 0.00013041 Iteration 2 RMS(Cart)= 0.00014490 RMS(Int)= 0.00003839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62155 0.00124 0.00000 0.00372 0.00372 2.62527 R2 2.51104 0.00141 0.00001 0.00224 0.00226 2.51329 R3 2.03632 0.00056 0.00000 0.00151 0.00151 2.03783 R4 2.69996 -0.00033 0.00000 -0.00119 -0.00120 2.69877 R5 2.06762 -0.00007 -0.00001 -0.00132 -0.00133 2.06629 R6 2.08516 0.00011 0.00001 0.00110 0.00111 2.08627 R7 2.69996 -0.00032 0.00000 -0.00115 -0.00116 2.69880 R8 2.03642 0.00052 0.00000 0.00142 0.00141 2.03784 R9 2.62163 0.00122 0.00000 0.00359 0.00360 2.62523 A1 1.92751 0.00017 -0.00001 0.00044 0.00039 1.92790 A2 2.03424 0.00053 0.00000 0.00638 0.00640 2.04064 A3 2.32063 -0.00069 0.00001 -0.00691 -0.00688 2.31375 A4 1.82483 -0.00123 -0.00002 -0.00749 -0.00760 1.81723 A5 1.91426 -0.00032 0.00000 0.00128 0.00128 1.91555 A6 1.91818 -0.00107 0.00001 -0.00613 -0.00608 1.91210 A7 1.86824 0.00226 -0.00003 0.00554 0.00541 1.87365 A8 1.92973 0.00055 0.00001 0.00420 0.00421 1.93394 A9 1.91433 -0.00032 0.00000 0.00120 0.00120 1.91553 A10 1.91812 -0.00106 0.00001 -0.00607 -0.00602 1.91209 A11 2.32071 -0.00070 0.00001 -0.00701 -0.00698 2.31373 A12 1.92752 0.00017 -0.00001 0.00046 0.00041 1.92792 A13 2.03416 0.00054 0.00000 0.00645 0.00647 2.04063 A14 1.82481 -0.00122 -0.00002 -0.00748 -0.00759 1.81722 D1 -0.18315 0.00044 -0.00017 -0.01415 -0.01426 -0.19741 D2 2.99600 0.00026 -0.00014 -0.01194 -0.01202 2.98397 D3 -3.09575 -0.00025 0.00004 0.00235 0.00235 -3.09340 D4 0.00017 -0.00001 0.00000 -0.00019 -0.00019 -0.00002 D5 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D6 3.09586 0.00025 -0.00004 -0.00246 -0.00246 3.09340 D7 2.36673 0.00048 0.00026 0.02948 0.02975 2.39648 D8 -1.79146 0.00027 0.00028 0.03159 0.03189 -1.75958 D9 0.29098 -0.00027 0.00028 0.02415 0.02446 0.31543 D10 -0.29088 0.00026 -0.00028 -0.02427 -0.02457 -0.31545 D11 -2.36659 -0.00049 -0.00026 -0.02965 -0.02992 -2.39651 D12 1.79161 -0.00028 -0.00028 -0.03173 -0.03204 1.75957 D13 0.18288 -0.00043 0.00017 0.01445 0.01456 0.19744 D14 -2.99607 -0.00026 0.00014 0.01201 0.01209 -2.98398 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.044556 0.001800 NO RMS Displacement 0.012649 0.001200 NO Predicted change in Energy=-4.538815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971782 0.664778 -0.019521 2 8 0 -0.314142 1.150543 0.181481 3 6 0 -1.147743 0.000008 0.036827 4 6 0 0.971637 -0.665200 -0.019517 5 1 0 1.761525 1.394176 -0.104239 6 1 0 -1.915961 0.000083 0.814926 7 1 0 -1.606613 0.000036 -0.967297 8 1 0 1.761236 -1.394757 -0.104216 9 8 0 -0.314356 -1.150702 0.181508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389234 0.000000 3 C 2.222045 1.428126 0.000000 4 C 1.329978 2.233954 2.222038 0.000000 5 H 1.078374 2.109357 3.229155 2.207290 0.000000 6 H 3.078504 2.071385 1.093434 3.078493 4.038844 7 H 2.826355 2.076978 1.104005 2.826340 3.746044 8 H 2.207283 3.296570 3.229153 1.078376 2.788933 9 O 2.233950 2.301245 1.428146 1.389210 3.296564 6 7 8 9 6 H 0.000000 7 H 1.808872 0.000000 8 H 4.038834 3.746033 0.000000 9 O 2.071391 2.076988 2.109333 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 0.981642 -0.665029 0.031426 2 8 0 -0.313555 -1.150609 -0.097597 3 6 0 -1.137634 0.000042 0.093296 4 6 0 0.981687 0.664949 0.031436 5 1 0 1.774775 -1.394540 0.071994 6 1 0 -1.948024 0.000087 -0.640779 7 1 0 -1.539828 0.000068 1.121433 8 1 0 1.774883 1.394393 0.072001 9 8 0 -0.313442 1.150636 -0.097602 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9471028 8.5652724 4.5426604 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6618961261 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= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 13-dioxole opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001440 0.000039 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. 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) = -267.110477626 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021299 0.000027265 -0.000024813 2 8 -0.000284607 0.000172243 -0.000185280 3 6 0.000198795 -0.000004995 0.000432991 4 6 0.000034173 -0.000024793 -0.000022675 5 1 0.000003060 0.000014859 0.000005919 6 1 0.000017568 0.000000205 0.000055966 7 1 0.000306460 -0.000000339 -0.000081069 8 1 0.000003318 -0.000014179 0.000005938 9 8 -0.000300066 -0.000170266 -0.000186977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432991 RMS 0.000153305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371563 RMS 0.000120303 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 DE= -5.09D-05 DEPred=-4.54D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 8.4853D-01 2.3627D-01 Trust test= 1.12D+00 RLast= 7.88D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00358 0.01043 0.02230 0.03146 0.08128 Eigenvalues --- 0.08161 0.10356 0.10935 0.11030 0.11436 Eigenvalues --- 0.19488 0.23738 0.24434 0.28879 0.32775 Eigenvalues --- 0.34158 0.35255 0.38589 0.41029 0.41419 Eigenvalues --- 0.54215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.14991106D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14665 -0.14665 Iteration 1 RMS(Cart)= 0.00188942 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00007 0.00055 -0.00020 0.00035 2.62562 R2 2.51329 0.00016 0.00033 -0.00008 0.00025 2.51355 R3 2.03783 0.00001 0.00022 -0.00016 0.00006 2.03789 R4 2.69877 -0.00012 -0.00018 -0.00013 -0.00031 2.69846 R5 2.06629 0.00003 -0.00019 0.00009 -0.00010 2.06619 R6 2.08627 -0.00005 0.00016 -0.00025 -0.00009 2.08618 R7 2.69880 -0.00013 -0.00017 -0.00019 -0.00037 2.69844 R8 2.03784 0.00001 0.00021 -0.00015 0.00005 2.03789 R9 2.62523 0.00008 0.00053 -0.00012 0.00041 2.62564 A1 1.92790 0.00004 0.00006 0.00006 0.00011 1.92801 A2 2.04064 -0.00003 0.00094 -0.00090 0.00004 2.04068 A3 2.31375 -0.00001 -0.00101 0.00083 -0.00017 2.31358 A4 1.81723 -0.00020 -0.00112 0.00008 -0.00105 1.81617 A5 1.91555 -0.00004 0.00019 0.00018 0.00037 1.91592 A6 1.91210 -0.00024 -0.00089 -0.00097 -0.00185 1.91025 A7 1.87365 0.00037 0.00079 0.00017 0.00095 1.87460 A8 1.93394 0.00019 0.00062 0.00130 0.00192 1.93586 A9 1.91553 -0.00004 0.00018 0.00022 0.00040 1.91593 A10 1.91209 -0.00024 -0.00088 -0.00096 -0.00184 1.91025 A11 2.31373 -0.00001 -0.00102 0.00087 -0.00015 2.31359 A12 1.92792 0.00004 0.00006 0.00003 0.00008 1.92800 A13 2.04063 -0.00003 0.00095 -0.00091 0.00005 2.04068 A14 1.81722 -0.00020 -0.00111 0.00008 -0.00104 1.81618 D1 -0.19741 0.00010 -0.00209 0.00062 -0.00146 -0.19887 D2 2.98397 0.00007 -0.00176 0.00083 -0.00092 2.98305 D3 -3.09340 -0.00005 0.00034 0.00027 0.00061 -3.09279 D4 -0.00002 0.00000 -0.00003 0.00007 0.00004 0.00002 D5 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D6 3.09340 0.00005 -0.00036 -0.00025 -0.00060 3.09280 D7 2.39648 0.00006 0.00436 -0.00057 0.00380 2.40028 D8 -1.75958 0.00012 0.00468 0.00054 0.00522 -1.75435 D9 0.31543 -0.00009 0.00359 -0.00104 0.00255 0.31798 D10 -0.31545 0.00009 -0.00360 0.00108 -0.00253 -0.31797 D11 -2.39651 -0.00006 -0.00439 0.00064 -0.00375 -2.40026 D12 1.75957 -0.00012 -0.00470 -0.00050 -0.00521 1.75437 D13 0.19744 -0.00010 0.00214 -0.00072 0.00140 0.19884 D14 -2.98398 -0.00007 0.00177 -0.00084 0.00093 -2.98305 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008500 0.001800 NO RMS Displacement 0.001891 0.001200 NO Predicted change in Energy=-1.475562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971109 0.664846 -0.019935 2 8 0 -0.314587 1.150800 0.183329 3 6 0 -1.147410 -0.000002 0.037936 4 6 0 0.970982 -0.665266 -0.019915 5 1 0 1.760896 1.394137 -0.105551 6 1 0 -1.917305 0.000087 0.814300 7 1 0 -1.602115 0.000040 -0.968030 8 1 0 1.760620 -1.394718 -0.105519 9 8 0 -0.314824 -1.150961 0.183337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389418 0.000000 3 C 2.221148 1.427963 0.000000 4 C 1.330112 2.234299 2.221150 0.000000 5 H 1.078406 2.109572 3.228383 2.207360 0.000000 6 H 3.079089 2.071466 1.093380 3.079092 4.039637 7 H 2.821761 2.075477 1.103958 2.821770 3.741286 8 H 2.207364 3.296905 3.228382 1.078405 2.788855 9 O 2.234301 2.301761 1.427953 1.389427 3.296907 6 7 8 9 6 H 0.000000 7 H 1.809985 0.000000 8 H 4.039639 3.741292 0.000000 9 O 2.071466 2.075468 2.109579 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 0.981405 -0.665038 0.031602 2 8 0 -0.313790 -1.150887 -0.098403 3 6 0 -1.136932 -0.000019 0.093999 4 6 0 0.981384 0.665074 0.031591 5 1 0 1.774718 -1.394393 0.072280 6 1 0 -1.949627 -0.000042 -0.637443 7 1 0 -1.533842 -0.000030 1.124138 8 1 0 1.774666 1.394462 0.072265 9 8 0 -0.313842 1.150874 -0.098396 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518771 8.5609843 4.5433876 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6656152018 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 13-dioxole opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000242 -0.000031 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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(RB3LYP) = -267.110479141 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002434 0.000003414 0.000001183 2 8 -0.000003752 0.000024511 -0.000016163 3 6 0.000017434 0.000003296 0.000028239 4 6 -0.000007687 -0.000004329 -0.000001537 5 1 -0.000006811 -0.000001758 0.000003123 6 1 -0.000000241 -0.000000442 -0.000003246 7 1 0.000007371 0.000000350 -0.000000969 8 1 -0.000006649 0.000001484 0.000002840 9 8 0.000002768 -0.000026527 -0.000013470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028239 RMS 0.000010819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025095 RMS 0.000008452 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -1.51D-06 DEPred=-1.48D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2430D-02 Trust test= 1.03D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00387 0.01043 0.02225 0.03147 0.08130 Eigenvalues --- 0.08163 0.10392 0.10716 0.10935 0.11436 Eigenvalues --- 0.19488 0.23737 0.24384 0.28581 0.32775 Eigenvalues --- 0.34190 0.35245 0.38433 0.41026 0.41368 Eigenvalues --- 0.53973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05109 -0.05721 0.00612 Iteration 1 RMS(Cart)= 0.00018951 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62562 -0.00001 0.00000 -0.00002 -0.00002 2.62560 R2 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R3 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R4 2.69846 0.00000 -0.00001 0.00003 0.00003 2.69849 R5 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R6 2.08618 0.00000 -0.00001 -0.00001 -0.00002 2.08616 R7 2.69844 0.00001 -0.00001 0.00007 0.00006 2.69850 R8 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R9 2.62564 -0.00001 0.00000 -0.00004 -0.00004 2.62559 A1 1.92801 0.00001 0.00000 0.00004 0.00004 1.92805 A2 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A3 2.31358 0.00000 0.00003 -0.00002 0.00001 2.31359 A4 1.81617 -0.00002 -0.00001 0.00001 0.00001 1.81618 A5 1.91592 0.00000 0.00001 0.00001 0.00003 1.91594 A6 1.91025 -0.00001 -0.00006 0.00000 -0.00006 1.91019 A7 1.87460 0.00003 0.00002 0.00008 0.00010 1.87470 A8 1.93586 0.00000 0.00007 -0.00008 -0.00001 1.93585 A9 1.91593 0.00000 0.00001 -0.00001 0.00001 1.91594 A10 1.91025 -0.00001 -0.00006 0.00000 -0.00006 1.91019 A11 2.31359 0.00000 0.00004 -0.00003 0.00000 2.31359 A12 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A13 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A14 1.81618 -0.00002 -0.00001 0.00001 0.00000 1.81618 D1 -0.19887 0.00001 0.00001 0.00034 0.00035 -0.19852 D2 2.98305 0.00001 0.00003 0.00031 0.00034 2.98339 D3 -3.09279 0.00000 0.00002 -0.00001 0.00001 -3.09278 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.09280 0.00000 -0.00002 -0.00001 -0.00002 3.09277 D7 2.40028 0.00000 0.00001 -0.00046 -0.00045 2.39983 D8 -1.75435 0.00000 0.00007 -0.00055 -0.00048 -1.75483 D9 0.31798 -0.00001 -0.00002 -0.00051 -0.00053 0.31746 D10 -0.31797 0.00001 0.00002 0.00049 0.00051 -0.31746 D11 -2.40026 -0.00001 -0.00001 0.00043 0.00042 -2.39984 D12 1.75437 0.00000 -0.00007 0.00053 0.00046 1.75483 D13 0.19884 -0.00001 -0.00002 -0.00029 -0.00030 0.19853 D14 -2.98305 -0.00001 -0.00003 -0.00031 -0.00033 -2.98339 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-8.723745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,3) 1.428 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,7) 1.104 -DE/DX = 0.0 ! ! R7 R(3,9) 1.428 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0784 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4667 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9222 -DE/DX = 0.0 ! ! A3 A(4,1,5) 132.5583 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.0591 -DE/DX = 0.0 ! ! A5 A(2,3,6) 109.7739 -DE/DX = 0.0 ! ! A6 A(2,3,7) 109.4493 -DE/DX = 0.0 ! ! A7 A(2,3,9) 107.4066 -DE/DX = 0.0 ! ! A8 A(6,3,7) 110.9164 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.7747 -DE/DX = 0.0 ! ! A10 A(7,3,9) 109.4493 -DE/DX = 0.0 ! ! A11 A(1,4,8) 132.5588 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.4663 -DE/DX = 0.0 ! ! A13 A(8,4,9) 116.9222 -DE/DX = 0.0 ! ! A14 A(3,9,4) 104.0594 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -11.3944 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 170.9161 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -177.2036 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.0013 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) -0.0007 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) 177.2041 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 137.5259 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -100.517 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 18.2191 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) -18.2184 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -137.5247 -DE/DX = 0.0 ! ! D12 D(7,3,9,4) 100.5177 -DE/DX = 0.0 ! ! D13 D(1,4,9,3) 11.3925 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) -170.9163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971109 0.664846 -0.019935 2 8 0 -0.314587 1.150800 0.183329 3 6 0 -1.147410 -0.000002 0.037936 4 6 0 0.970982 -0.665266 -0.019915 5 1 0 1.760896 1.394137 -0.105551 6 1 0 -1.917305 0.000087 0.814300 7 1 0 -1.602115 0.000040 -0.968030 8 1 0 1.760620 -1.394718 -0.105519 9 8 0 -0.314824 -1.150961 0.183337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389418 0.000000 3 C 2.221148 1.427963 0.000000 4 C 1.330112 2.234299 2.221150 0.000000 5 H 1.078406 2.109572 3.228383 2.207360 0.000000 6 H 3.079089 2.071466 1.093380 3.079092 4.039637 7 H 2.821761 2.075477 1.103958 2.821770 3.741286 8 H 2.207364 3.296905 3.228382 1.078405 2.788855 9 O 2.234301 2.301761 1.427953 1.389427 3.296907 6 7 8 9 6 H 0.000000 7 H 1.809985 0.000000 8 H 4.039639 3.741292 0.000000 9 O 2.071466 2.075468 2.109579 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 0.981405 -0.665038 0.031602 2 8 0 -0.313790 -1.150887 -0.098403 3 6 0 -1.136932 -0.000019 0.093999 4 6 0 0.981384 0.665074 0.031591 5 1 0 1.774718 -1.394393 0.072280 6 1 0 -1.949627 -0.000042 -0.637443 7 1 0 -1.533842 -0.000030 1.124138 8 1 0 1.774666 1.394462 0.072265 9 8 0 -0.313842 1.150874 -0.098396 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518771 8.5609843 4.5433876 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01364 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45455 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00001 -0.00001 -0.00010 0.70189 -0.70207 2 2S 0.00017 0.00022 -0.00034 0.03427 -0.03496 3 2PX -0.00030 -0.00020 -0.00006 -0.00078 0.00077 4 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 5 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 6 3S -0.00178 -0.00113 0.00055 -0.00469 0.01146 7 3PX 0.00162 0.00039 -0.00114 0.00018 0.00014 8 3PY 0.00016 0.00050 0.00080 0.00011 0.00280 9 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 10 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 11 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 12 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 13 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 14 4XZ 0.00001 0.00000 -0.00001 0.00005 -0.00006 15 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 16 2 O 1S 0.71712 0.68647 -0.00007 0.00004 0.00005 17 2S 0.01858 0.01790 0.00000 0.00043 -0.00011 18 2PX 0.00022 0.00019 0.00010 -0.00003 0.00003 19 2PY 0.00066 0.00060 0.00001 0.00007 0.00003 20 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 21 3S 0.00955 0.00868 0.00124 -0.00178 -0.00048 22 3PX 0.00026 0.00010 -0.00058 -0.00030 0.00073 23 3PY 0.00025 0.00031 -0.00046 -0.00099 0.00019 24 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 25 4XX -0.00592 -0.00565 -0.00023 -0.00019 0.00051 26 4YY -0.00592 -0.00571 -0.00054 0.00014 0.00013 27 4ZZ -0.00590 -0.00558 0.00010 0.00040 -0.00019 28 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 29 4XZ -0.00001 0.00002 0.00002 -0.00005 0.00009 30 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 33 2PX 0.00001 0.00027 0.00103 0.00016 0.00000 34 2PY -0.00042 0.00001 0.00000 0.00000 -0.00001 35 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 36 3S -0.00006 -0.00281 -0.01356 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0.00000 74 3S -0.00154 -0.00257 -0.01412 -0.04052 0.44883 75 3PX -0.00404 -0.00231 -0.00925 0.00000 0.00000 76 3PY -0.00345 -0.00017 -0.00052 0.00000 0.00000 77 3PZ -0.02722 -0.00007 -0.00033 0.00000 0.00000 78 4XX 0.00008 0.00011 0.00036 -0.00060 0.00164 79 4YY -0.00024 0.00000 0.00015 -0.00043 -0.00421 80 4ZZ 0.00006 0.00000 0.00012 -0.00038 -0.00580 81 4XY -0.00003 0.00002 0.00007 0.00000 0.00000 82 4XZ 0.00018 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.00000 0.66473 73 2PZ 0.00000 0.00000 0.82409 74 3S 0.00000 0.00000 0.00000 0.73077 75 3PX 0.14002 0.00000 0.00000 0.00000 0.14729 76 3PY 0.00000 0.21209 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29536 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27083 77 3PZ 0.00000 0.42624 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70770 3 2PX 0.62553 4 2PY 0.77080 5 2PZ 0.64299 6 3S 0.44913 7 3PX 0.11665 8 3PY 0.16230 9 3PZ 0.43842 10 4XX 0.01376 11 4YY 0.00874 12 4ZZ -0.02627 13 4XY 0.02045 14 4XZ 0.00897 15 4YZ 0.00898 16 2 O 1S 1.99238 17 2S 0.90235 18 2PX 0.81762 19 2PY 0.96242 20 2PZ 1.13053 21 3S 1.00045 22 3PX 0.40389 23 3PY 0.56005 24 3PZ 0.68727 25 4XX 0.01030 26 4YY -0.00009 27 4ZZ -0.01417 28 4XY 0.01075 29 4XZ 0.00485 30 4YZ 0.00407 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67260 34 2PY 0.53052 35 2PZ 0.77998 36 3S 0.45824 37 3PX 0.18294 38 3PY 0.09874 39 3PZ 0.29800 40 4XX 0.00609 41 4YY 0.00369 42 4ZZ 0.00871 43 4XY 0.02469 44 4XZ 0.02007 45 4YZ 0.01139 46 4 C 1S 1.99165 47 2S 0.70770 48 2PX 0.62552 49 2PY 0.77080 50 2PZ 0.64299 51 3S 0.44914 52 3PX 0.11665 53 3PY 0.16230 54 3PZ 0.43842 55 4XX 0.01376 56 4YY 0.00874 57 4ZZ -0.02627 58 4XY 0.02045 59 4XZ 0.00897 60 4YZ 0.00898 61 5 H 1S 0.52714 62 2S 0.30800 63 6 H 1S 0.53975 64 2S 0.30148 65 7 H 1S 0.53981 66 2S 0.32561 67 8 H 1S 0.52714 68 2S 0.30800 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81762 72 2PY 0.96242 73 2PZ 1.13053 74 3S 1.00045 75 3PX 0.40390 76 3PY 0.56004 77 3PZ 0.68728 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824633 0.249823 -0.060698 0.629336 0.372550 0.004577 2 O 0.249823 8.165790 0.264433 -0.046109 -0.034815 -0.032250 3 C -0.060698 0.264433 4.655098 -0.060698 0.006378 0.370665 4 C 0.629336 -0.046109 -0.060698 4.824638 -0.041801 0.004577 5 H 0.372550 -0.034815 0.006378 -0.041801 0.529477 -0.000197 6 H 0.004577 -0.032250 0.370665 0.004577 -0.000197 0.593316 7 H 0.007495 -0.054146 0.352095 0.007496 -0.000051 -0.067012 8 H -0.041800 0.002674 0.006378 0.372550 0.000925 -0.000197 9 O -0.046108 -0.042714 0.264436 0.249821 0.002674 -0.032250 7 8 9 1 C 0.007495 -0.041800 -0.046108 2 O -0.054146 0.002674 -0.042714 3 C 0.352095 0.006378 0.264436 4 C 0.007496 0.372550 0.249821 5 H -0.000051 0.000925 0.002674 6 H -0.067012 -0.000197 -0.032250 7 H 0.673745 -0.000051 -0.054148 8 H -0.000051 0.529476 -0.034815 9 O -0.054148 -0.034815 8.165789 Mulliken charges: 1 1 C 0.060192 2 O -0.472684 3 C 0.201915 4 C 0.060191 5 H 0.164861 6 H 0.158773 7 H 0.134577 8 H 0.164861 9 O -0.472685 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225052 2 O -0.472684 3 C 0.495265 4 C 0.225052 9 O -0.472685 Electronic spatial extent (au): = 296.4231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0002 XZ= 0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7723 YY= -3.0347 ZZ= -1.7376 XY= 0.0002 XZ= 0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1025 YYY= 0.0004 ZZZ= -0.8364 XYY= 6.3067 XXY= -0.0003 XXZ= -0.3972 XZZ= -3.2708 YZZ= -0.0001 YYZ= 0.3648 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6463 YYYY= -155.0274 ZZZZ= -35.1811 XXXY= -0.0003 XXXZ= 3.0466 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= 0.0878 ZZXY= -0.0001 N-N= 1.776656152018D+02 E-N=-9.803369312618D+02 KE= 2.647883712247D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176759 29.026881 2 O -19.176755 29.027150 3 O -10.292830 15.888546 4 O -10.235177 15.873855 5 O -10.234276 15.887497 6 O -1.109334 2.289650 7 O -1.013645 2.786255 8 O -0.769481 1.767362 9 O -0.650070 1.926295 10 O -0.613112 1.765177 11 O -0.539380 1.341851 12 O -0.505186 1.277551 13 O -0.452074 1.631084 14 O -0.441427 1.749577 15 O -0.388712 2.034728 16 O -0.367160 2.411811 17 O -0.352457 1.370681 18 O -0.337659 2.362517 19 O -0.195950 1.975718 20 V 0.037932 1.654269 21 V 0.115628 1.811005 22 V 0.119248 1.063254 23 V 0.130576 1.302892 24 V 0.141119 1.851269 25 V 0.166525 1.457641 26 V 0.166782 1.208985 27 V 0.194753 2.514271 28 V 0.324149 1.770345 29 V 0.391491 2.409929 30 V 0.482847 1.804329 31 V 0.518161 2.099526 32 V 0.533243 2.400652 33 V 0.545181 2.660687 34 V 0.580426 1.856018 35 V 0.604316 2.567946 36 V 0.622945 2.168007 37 V 0.668661 2.012100 38 V 0.729463 2.130251 39 V 0.809664 2.683174 40 V 0.827838 2.796741 41 V 0.832576 2.634224 42 V 0.868412 2.432573 43 V 0.898914 2.691976 44 V 0.960046 3.301085 45 V 1.007054 2.498222 46 V 1.034376 2.498309 47 V 1.057457 3.079185 48 V 1.059637 2.787650 49 V 1.153702 2.738239 50 V 1.213433 2.662117 51 V 1.286944 3.091413 52 V 1.393872 2.491828 53 V 1.441260 2.704922 54 V 1.454554 2.736962 55 V 1.518188 2.852381 56 V 1.571283 2.712106 57 V 1.685348 2.815640 58 V 1.716500 2.747380 59 V 1.861069 3.318538 60 V 1.911386 3.617738 61 V 1.937132 3.621344 62 V 1.979432 3.841148 63 V 1.993238 3.554518 64 V 2.064130 3.604825 65 V 2.142327 3.557194 66 V 2.187326 3.889660 67 V 2.242768 3.531716 68 V 2.267607 3.591442 69 V 2.378013 3.637189 70 V 2.420479 3.728392 71 V 2.522542 3.775774 72 V 2.551302 4.350356 73 V 2.689625 4.423645 74 V 2.715766 4.283678 75 V 2.728548 4.876710 76 V 2.868678 4.609227 77 V 2.904558 4.699989 78 V 3.102595 4.776997 79 V 3.911286 10.626545 80 V 4.029300 11.035449 81 V 4.145960 10.298645 82 V 4.293934 10.139547 83 V 4.337274 10.004330 Total kinetic energy from orbitals= 2.647883712247D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C3H4O2|JX3515|08-F eb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.9711093 409,0.6648461098,-0.019934575|O,-0.3145871224,1.1508003019,0.183328963 1|C,-1.1474104452,-0.0000017404,0.0379355235|C,0.9709816461,-0.6652658 992,-0.0199145518|H,1.7608957808,1.3941374941,-0.105551473|H,-1.917305 0345,0.00008722,0.8143001717|H,-1.6021152516,0.0000403605,-0.968030206 7|H,1.7606199669,-1.3947178684,-0.1055187771|O,-0.314823881,-1.1509609 784,0.1833369254||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|R MSD=3.590e-009|RMSF=1.082e-005|Dipole=0.2249687,-0.000023,-0.165901|Qu adrupole=3.5240454,-2.256229,-1.2678164,-0.0005882,-0.3481382,0.000019 8|PG=C01 [X(C3H4O2)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 2 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:22:52 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 13-dioxole opt-frq-MO 631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9711093409,0.6648461098,-0.019934575 O,0,-0.3145871224,1.1508003019,0.1833289631 C,0,-1.1474104452,-0.0000017404,0.0379355235 C,0,0.9709816461,-0.6652658992,-0.0199145518 H,0,1.7608957808,1.3941374941,-0.105551473 H,0,-1.9173050345,0.00008722,0.8143001717 H,0,-1.6021152516,0.0000403605,-0.9680302067 H,0,1.7606199669,-1.3947178684,-0.1055187771 O,0,-0.314823881,-1.1509609784,0.1833369254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3301 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0784 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.428 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.104 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.428 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.4667 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9222 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 132.5583 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 104.0591 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 109.7739 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 109.4493 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 107.4066 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 110.9164 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.7747 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 109.4493 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 132.5588 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 110.4663 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 116.9222 calculate D2E/DX2 analytically ! ! A14 A(3,9,4) 104.0594 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -11.3944 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 170.9161 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) -177.2036 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) -0.0007 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) 177.2041 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,6) 137.5259 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -100.517 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 18.2191 calculate D2E/DX2 analytically ! ! D10 D(2,3,9,4) -18.2184 calculate D2E/DX2 analytically ! ! D11 D(6,3,9,4) -137.5247 calculate D2E/DX2 analytically ! ! D12 D(7,3,9,4) 100.5177 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,3) 11.3925 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,3) -170.9163 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971109 0.664846 -0.019935 2 8 0 -0.314587 1.150800 0.183329 3 6 0 -1.147410 -0.000002 0.037936 4 6 0 0.970982 -0.665266 -0.019915 5 1 0 1.760896 1.394137 -0.105551 6 1 0 -1.917305 0.000087 0.814300 7 1 0 -1.602115 0.000040 -0.968030 8 1 0 1.760620 -1.394718 -0.105519 9 8 0 -0.314824 -1.150961 0.183337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389418 0.000000 3 C 2.221148 1.427963 0.000000 4 C 1.330112 2.234299 2.221150 0.000000 5 H 1.078406 2.109572 3.228383 2.207360 0.000000 6 H 3.079089 2.071466 1.093380 3.079092 4.039637 7 H 2.821761 2.075477 1.103958 2.821770 3.741286 8 H 2.207364 3.296905 3.228382 1.078405 2.788855 9 O 2.234301 2.301761 1.427953 1.389427 3.296907 6 7 8 9 6 H 0.000000 7 H 1.809985 0.000000 8 H 4.039639 3.741292 0.000000 9 O 2.071466 2.075468 2.109579 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 0.981405 -0.665038 0.031602 2 8 0 -0.313790 -1.150887 -0.098403 3 6 0 -1.136932 -0.000019 0.093999 4 6 0 0.981384 0.665074 0.031591 5 1 0 1.774718 -1.394393 0.072280 6 1 0 -1.949627 -0.000042 -0.637443 7 1 0 -1.533842 -0.000030 1.124138 8 1 0 1.774666 1.394462 0.072265 9 8 0 -0.313842 1.150874 -0.098396 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518771 8.5609843 4.5433876 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854587108171 -1.256738949826 0.059719958207 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 1.854587108171 -1.256738949826 0.059719958207 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 1.854587108171 -1.256738949826 0.059719958207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854587108171 -1.256738949826 0.059719958207 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.592977892266 -2.174861669887 -0.185954660773 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 O2 Shell 6 SP 3 bf 17 - 20 -0.592977892266 -2.174861669887 -0.185954660773 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 O2 Shell 7 SP 1 bf 21 - 24 -0.592977892266 -2.174861669887 -0.185954660773 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.592977892266 -2.174861669887 -0.185954660773 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.148490939647 -0.000035701427 0.177632363953 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 C3 Shell 10 SP 3 bf 32 - 35 -2.148490939647 -0.000035701427 0.177632363953 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 C3 Shell 11 SP 1 bf 36 - 39 -2.148490939647 -0.000035701427 0.177632363953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.148490939647 -0.000035701427 0.177632363953 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.854546830831 1.256808484642 0.059697444375 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 C4 Shell 14 SP 3 bf 47 - 50 1.854546830831 1.256808484642 0.059697444375 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 C4 Shell 15 SP 1 bf 51 - 54 1.854546830831 1.256808484642 0.059697444375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.854546830831 1.256808484642 0.059697444375 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.353730540161 -2.635020938135 0.136590122743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.353730540161 -2.635020938135 0.136590122743 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.684260472003 -0.000079042822 -1.204593260525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.684260472003 -0.000079042822 -1.204593260525 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.898540709344 -0.000055967961 2.124313141831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.898540709344 -0.000055967961 2.124313141831 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.353631849905 2.635151946372 0.136561304876 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.353631849905 2.635151946372 0.136561304876 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.593074508340 2.174836795164 -0.185941577745 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 O9 Shell 26 SP 3 bf 70 - 73 -0.593074508340 2.174836795164 -0.185941577745 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 O9 Shell 27 SP 1 bf 74 - 77 -0.593074508340 2.174836795164 -0.185941577745 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.593074508340 2.174836795164 -0.185941577745 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6656152018 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 13-dioxole opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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(RB3LYP) = -267.110479141 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 17 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.75D-13 1.12D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.42D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 156 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01364 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28694 1.39387 1.44126 1.45455 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97943 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68963 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 1 1 C 1S 0.00001 -0.00001 -0.00010 0.70189 -0.70207 2 2S 0.00018 0.00022 -0.00034 0.03427 -0.03496 3 2PX -0.00030 -0.00019 -0.00006 -0.00078 0.00077 4 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 5 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 6 3S -0.00178 -0.00113 0.00055 -0.00469 0.01146 7 3PX 0.00163 0.00039 -0.00114 0.00018 0.00014 8 3PY 0.00016 0.00050 0.00080 0.00011 0.00280 9 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 10 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 11 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 12 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 13 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 14 4XZ 0.00001 0.00000 -0.00001 0.00005 -0.00006 15 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 16 2 O 1S 0.71848 0.68505 -0.00007 0.00004 0.00005 17 2S 0.01861 0.01786 0.00000 0.00043 -0.00011 18 2PX 0.00022 0.00019 0.00010 -0.00003 0.00003 19 2PY 0.00066 0.00060 0.00001 0.00007 0.00003 20 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 21 3S 0.00957 0.00866 0.00124 -0.00178 -0.00048 22 3PX 0.00026 0.00010 -0.00058 -0.00030 0.00073 23 3PY 0.00025 0.00031 -0.00046 -0.00099 0.00019 24 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 25 4XX -0.00593 -0.00564 -0.00023 -0.00019 0.00051 26 4YY -0.00593 -0.00570 -0.00054 0.00014 0.00013 27 4ZZ -0.00591 -0.00557 0.00010 0.00040 -0.00019 28 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 29 4XZ -0.00001 0.00002 0.00002 -0.00005 0.00009 30 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 33 2PX 0.00001 0.00027 0.00103 0.00016 0.00000 34 2PY -0.00042 0.00001 0.00000 0.00000 -0.00001 35 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 36 3S -0.00007 -0.00280 -0.01356 0.00268 0.00000 37 3PX -0.00002 -0.00076 -0.00059 0.00191 0.00000 38 3PY 0.00119 -0.00003 0.00000 0.00000 -0.00029 39 3PZ 0.00001 0.00036 -0.00044 0.00031 0.00000 40 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 41 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 42 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 43 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 44 4XZ 0.00000 -0.00004 0.00000 -0.00008 0.00000 45 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 46 4 C 1S -0.00001 -0.00001 -0.00010 0.70173 0.70223 47 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 48 2PX 0.00029 -0.00021 -0.00006 -0.00078 -0.00077 49 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 50 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 51 3S 0.00173 -0.00121 0.00055 -0.00468 -0.01147 52 3PX -0.00160 0.00046 -0.00114 0.00018 -0.00014 53 3PY 0.00014 -0.00051 -0.00080 -0.00011 0.00280 54 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 55 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 56 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 57 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 58 4XY 0.00004 -0.00010 0.00002 -0.00002 0.00004 59 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 60 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 61 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 62 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 63 6 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 64 2S 0.00000 0.00014 0.00235 0.00035 0.00000 65 7 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 66 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 67 8 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 68 2S 0.00027 0.00011 0.00066 0.00115 0.00121 69 9 O 1S -0.68504 0.71849 -0.00007 0.00004 -0.00005 70 2S -0.01774 0.01873 0.00000 0.00043 0.00011 71 2PX -0.00021 0.00020 0.00010 -0.00003 -0.00003 72 2PY 0.00063 -0.00063 -0.00001 -0.00007 0.00003 73 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 74 3S -0.00915 0.00911 0.00124 -0.00178 0.00048 75 3PX -0.00026 0.00011 -0.00058 -0.00030 -0.00073 76 3PY 0.00024 -0.00033 0.00046 0.00099 0.00019 77 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 78 4XX 0.00566 -0.00591 -0.00023 -0.00019 -0.00051 79 4YY 0.00565 -0.00597 -0.00054 0.00014 -0.00013 80 4ZZ 0.00564 -0.00585 0.00010 0.00040 0.00020 81 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 82 4XZ 0.00001 0.00001 0.00002 -0.00005 -0.00009 83 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01364 -0.76948 -0.65007 -0.61311 1 1 C 1S -0.05891 -0.04450 -0.13165 -0.06783 -0.09895 2 2S 0.10884 0.08521 0.26497 0.13718 0.20542 3 2PX -0.07564 -0.07491 0.00343 0.11508 0.00285 4 2PY 0.00970 -0.04793 0.08114 0.16431 -0.14875 5 2PZ -0.00608 -0.00655 -0.00352 0.01960 -0.00552 6 3S 0.03816 -0.01287 0.17512 0.10885 0.17890 7 3PX 0.00535 0.03691 0.01209 0.03221 0.02018 8 3PY -0.00230 -0.02735 0.00854 0.02790 -0.03955 9 3PZ 0.00109 0.00276 0.00093 0.00669 0.00049 10 4XX 0.01170 0.01443 -0.00542 -0.01368 0.00550 11 4YY -0.00128 -0.00833 0.00771 0.00668 -0.00350 12 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 -0.01076 13 4XY 0.00253 0.00746 -0.00279 -0.01215 -0.00199 14 4XZ 0.00172 0.00202 0.00112 -0.00267 0.00225 15 4YZ 0.00059 0.00085 0.00018 -0.00065 0.00082 16 2 O 1S -0.13024 -0.15216 0.02056 0.07081 0.02781 17 2S 0.28295 0.33477 -0.04955 -0.16679 -0.06556 18 2PX 0.02428 0.03384 0.15633 -0.11048 0.25311 19 2PY 0.08771 0.06199 -0.03180 0.08969 -0.05712 20 2PZ 0.01465 0.01594 -0.00376 0.01789 -0.00518 21 3S 0.28212 0.35684 -0.05033 -0.21266 -0.08218 22 3PX 0.00836 0.02416 0.07409 -0.04203 0.12091 23 3PY 0.05239 0.03823 -0.01263 0.05057 -0.02369 24 3PZ 0.00754 0.00902 -0.00104 0.00868 -0.00154 25 4XX 0.00331 0.00485 0.00584 -0.00031 0.00922 26 4YY 0.00783 -0.00003 -0.00574 0.01011 -0.00422 27 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 28 4XY -0.00045 0.00172 0.01558 -0.00323 0.01033 29 4XZ 0.00036 0.00079 0.00265 -0.00075 0.00301 30 4YZ 0.00308 0.00234 -0.00087 0.00284 -0.00084 31 3 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 32 2S 0.15889 0.00000 -0.23777 0.26937 0.00000 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4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27083 77 3PZ 0.00000 0.42624 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70770 3 2PX 0.62553 4 2PY 0.77080 5 2PZ 0.64299 6 3S 0.44913 7 3PX 0.11665 8 3PY 0.16230 9 3PZ 0.43842 10 4XX 0.01376 11 4YY 0.00874 12 4ZZ -0.02627 13 4XY 0.02045 14 4XZ 0.00897 15 4YZ 0.00898 16 2 O 1S 1.99238 17 2S 0.90235 18 2PX 0.81762 19 2PY 0.96242 20 2PZ 1.13053 21 3S 1.00045 22 3PX 0.40389 23 3PY 0.56005 24 3PZ 0.68727 25 4XX 0.01030 26 4YY -0.00009 27 4ZZ -0.01417 28 4XY 0.01075 29 4XZ 0.00485 30 4YZ 0.00407 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67260 34 2PY 0.53052 35 2PZ 0.77998 36 3S 0.45824 37 3PX 0.18294 38 3PY 0.09874 39 3PZ 0.29800 40 4XX 0.00609 41 4YY 0.00369 42 4ZZ 0.00871 43 4XY 0.02469 44 4XZ 0.02007 45 4YZ 0.01139 46 4 C 1S 1.99165 47 2S 0.70770 48 2PX 0.62552 49 2PY 0.77080 50 2PZ 0.64299 51 3S 0.44914 52 3PX 0.11665 53 3PY 0.16230 54 3PZ 0.43842 55 4XX 0.01376 56 4YY 0.00874 57 4ZZ -0.02627 58 4XY 0.02045 59 4XZ 0.00897 60 4YZ 0.00898 61 5 H 1S 0.52714 62 2S 0.30800 63 6 H 1S 0.53975 64 2S 0.30148 65 7 H 1S 0.53981 66 2S 0.32561 67 8 H 1S 0.52714 68 2S 0.30800 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81762 72 2PY 0.96242 73 2PZ 1.13053 74 3S 1.00045 75 3PX 0.40390 76 3PY 0.56004 77 3PZ 0.68728 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824633 0.249823 -0.060698 0.629336 0.372550 0.004577 2 O 0.249823 8.165790 0.264433 -0.046109 -0.034815 -0.032250 3 C -0.060698 0.264433 4.655098 -0.060698 0.006378 0.370665 4 C 0.629336 -0.046109 -0.060698 4.824638 -0.041801 0.004577 5 H 0.372550 -0.034815 0.006378 -0.041801 0.529476 -0.000197 6 H 0.004577 -0.032250 0.370665 0.004577 -0.000197 0.593316 7 H 0.007495 -0.054146 0.352095 0.007496 -0.000051 -0.067012 8 H -0.041800 0.002674 0.006378 0.372550 0.000925 -0.000197 9 O -0.046108 -0.042714 0.264436 0.249821 0.002674 -0.032250 7 8 9 1 C 0.007495 -0.041800 -0.046108 2 O -0.054146 0.002674 -0.042714 3 C 0.352095 0.006378 0.264436 4 C 0.007496 0.372550 0.249821 5 H -0.000051 0.000925 0.002674 6 H -0.067012 -0.000197 -0.032250 7 H 0.673745 -0.000051 -0.054148 8 H -0.000051 0.529476 -0.034815 9 O -0.054148 -0.034815 8.165789 Mulliken charges: 1 1 C 0.060192 2 O -0.472684 3 C 0.201915 4 C 0.060190 5 H 0.164861 6 H 0.158773 7 H 0.134577 8 H 0.164861 9 O -0.472685 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225052 2 O -0.472684 3 C 0.495265 4 C 0.225052 9 O -0.472685 APT charges: 1 1 C 0.237556 2 O -0.633419 3 C 0.770054 4 C 0.237548 5 H 0.082465 6 H -0.046064 7 H -0.097186 8 H 0.082467 9 O -0.633421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320021 2 O -0.633419 3 C 0.626804 4 C 0.320014 9 O -0.633421 Electronic spatial extent (au): = 296.4231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0002 XZ= 0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7723 YY= -3.0347 ZZ= -1.7376 XY= 0.0002 XZ= 0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1025 YYY= 0.0004 ZZZ= -0.8364 XYY= 6.3067 XXY= -0.0003 XXZ= -0.3972 XZZ= -3.2708 YZZ= -0.0001 YYZ= 0.3648 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6463 YYYY= -155.0274 ZZZZ= -35.1811 XXXY= -0.0003 XXXZ= 3.0466 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= 0.0878 ZZXY= -0.0001 N-N= 1.776656152018D+02 E-N=-9.803369330673D+02 KE= 2.647883718402D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176759 29.026881 2 O -19.176755 29.027150 3 O -10.292830 15.888546 4 O -10.235177 15.873855 5 O -10.234276 15.887497 6 O -1.109334 2.289650 7 O -1.013645 2.786255 8 O -0.769481 1.767362 9 O -0.650070 1.926295 10 O -0.613112 1.765177 11 O -0.539380 1.341851 12 O -0.505186 1.277551 13 O -0.452074 1.631084 14 O -0.441427 1.749577 15 O -0.388712 2.034728 16 O -0.367160 2.411811 17 O -0.352457 1.370681 18 O -0.337659 2.362517 19 O -0.195950 1.975718 20 V 0.037932 1.654270 21 V 0.115628 1.811005 22 V 0.119248 1.063254 23 V 0.130576 1.302892 24 V 0.141119 1.851268 25 V 0.166525 1.457641 26 V 0.166782 1.208985 27 V 0.194753 2.514271 28 V 0.324149 1.770346 29 V 0.391491 2.409929 30 V 0.482847 1.804329 31 V 0.518161 2.099526 32 V 0.533243 2.400652 33 V 0.545181 2.660687 34 V 0.580426 1.856018 35 V 0.604316 2.567945 36 V 0.622945 2.168007 37 V 0.668661 2.012100 38 V 0.729463 2.130251 39 V 0.809664 2.683174 40 V 0.827838 2.796741 41 V 0.832576 2.634224 42 V 0.868412 2.432573 43 V 0.898914 2.691976 44 V 0.960046 3.301085 45 V 1.007054 2.498221 46 V 1.034376 2.498309 47 V 1.057457 3.079185 48 V 1.059637 2.787651 49 V 1.153702 2.738239 50 V 1.213433 2.662117 51 V 1.286944 3.091413 52 V 1.393872 2.491828 53 V 1.441260 2.704922 54 V 1.454554 2.736962 55 V 1.518188 2.852381 56 V 1.571283 2.712106 57 V 1.685348 2.815640 58 V 1.716500 2.747380 59 V 1.861069 3.318538 60 V 1.911386 3.617738 61 V 1.937132 3.621344 62 V 1.979432 3.841148 63 V 1.993238 3.554518 64 V 2.064130 3.604825 65 V 2.142327 3.557194 66 V 2.187326 3.889660 67 V 2.242768 3.531716 68 V 2.267607 3.591442 69 V 2.378013 3.637189 70 V 2.420479 3.728392 71 V 2.522542 3.775774 72 V 2.551302 4.350356 73 V 2.689625 4.423645 74 V 2.715766 4.283678 75 V 2.728548 4.876710 76 V 2.868678 4.609227 77 V 2.904558 4.699988 78 V 3.102595 4.776997 79 V 3.911286 10.626545 80 V 4.029300 11.035449 81 V 4.145960 10.298645 82 V 4.293934 10.139547 83 V 4.337274 10.004330 Total kinetic energy from orbitals= 2.647883718402D+02 Exact polarizability: 40.132 0.000 37.494 -0.076 0.000 22.091 Approx polarizability: 51.839 0.000 68.273 0.490 0.000 30.559 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7817 -0.0012 -0.0007 -0.0005 5.5874 7.6725 Low frequencies --- 153.0603 509.6645 715.5340 Diagonal vibrational polarizability: 4.9477513 3.8896566 16.5104971 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 153.0603 509.6645 715.5340 Red. masses -- 2.6200 4.5511 1.4449 Frc consts -- 0.0362 0.6965 0.4359 IR Inten -- 11.3082 0.1351 44.1843 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 -0.01 0.00 0.34 0.02 0.00 0.09 2 8 0.01 -0.02 0.18 -0.01 0.03 -0.18 0.00 0.09 -0.02 3 6 -0.06 0.00 -0.18 0.00 -0.07 0.00 -0.04 0.00 -0.01 4 6 0.02 0.00 -0.10 0.01 0.00 -0.34 0.02 0.00 0.09 5 1 0.03 0.00 -0.21 -0.03 -0.01 0.58 0.02 -0.05 -0.69 6 1 0.25 0.00 -0.54 0.00 0.03 0.00 -0.04 0.00 -0.01 7 1 -0.55 0.00 -0.37 0.00 -0.13 0.00 -0.07 0.00 -0.01 8 1 0.03 0.00 -0.21 0.03 -0.01 -0.58 0.02 0.05 -0.69 9 8 0.01 0.02 0.18 0.01 0.03 0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7695 780.3021 885.4580 Red. masses -- 3.6370 1.2720 8.1799 Frc consts -- 1.1256 0.4563 3.7786 IR Inten -- 13.0797 0.2002 15.9131 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.07 0.00 0.01 -0.11 0.19 -0.33 0.00 2 8 -0.01 0.26 0.00 -0.01 0.00 -0.01 0.28 0.18 0.00 3 6 -0.13 0.00 0.05 0.00 -0.01 0.00 0.00 0.26 0.00 4 6 0.11 -0.01 -0.07 0.00 0.01 0.11 -0.19 -0.33 0.00 5 1 -0.13 -0.22 0.53 -0.06 -0.01 0.70 0.20 -0.34 0.16 6 1 -0.08 0.00 -0.04 0.00 0.01 0.00 0.00 -0.25 0.00 7 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 8 1 -0.13 0.22 0.53 0.06 -0.01 -0.70 -0.20 -0.34 -0.16 9 8 -0.01 -0.26 0.00 0.01 0.00 0.01 -0.28 0.18 0.00 7 8 9 A A A Frequencies -- 943.9910 1008.8646 1023.8582 Red. masses -- 3.4664 4.6330 5.3999 Frc consts -- 1.8200 2.7783 3.3352 IR Inten -- 90.8463 15.7976 15.8789 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 -0.32 0.03 0.01 -0.22 0.00 -0.02 2 8 0.02 -0.19 -0.04 0.19 -0.05 0.00 -0.01 0.17 0.07 3 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 -0.12 4 6 -0.05 0.03 -0.02 0.32 0.03 -0.01 -0.22 0.00 -0.02 5 1 0.33 0.32 0.10 -0.50 -0.16 0.01 -0.32 -0.08 0.01 6 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 -0.05 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 -0.08 8 1 -0.33 0.32 -0.10 0.50 -0.16 -0.01 -0.32 0.08 0.01 9 8 -0.02 -0.19 0.04 -0.19 -0.05 0.00 -0.01 -0.17 0.07 10 11 12 A A A Frequencies -- 1121.0316 1167.2666 1205.4841 Red. masses -- 1.7693 1.5617 2.3226 Frc consts -- 1.3100 1.2537 1.9886 IR Inten -- 34.1958 14.4608 171.1494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.01 0.02 -0.03 0.01 -0.11 -0.02 -0.01 2 8 0.08 0.04 -0.02 -0.04 -0.03 -0.05 0.17 -0.02 0.00 3 6 -0.04 0.00 0.09 0.09 0.00 0.16 -0.12 0.00 0.03 4 6 -0.11 -0.06 -0.01 0.02 0.03 0.01 -0.11 0.02 -0.01 5 1 0.31 0.54 0.03 -0.13 -0.20 -0.03 -0.50 -0.43 -0.04 6 1 0.19 0.00 -0.16 0.59 0.00 -0.37 -0.10 0.00 0.02 7 1 -0.32 0.00 -0.01 -0.58 0.00 -0.09 -0.05 0.00 0.05 8 1 0.31 -0.54 0.03 -0.13 0.20 -0.03 -0.50 0.43 -0.04 9 8 0.08 -0.04 -0.02 -0.04 0.03 -0.05 0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.6599 1315.5693 1466.7116 Red. masses -- 1.0789 1.2804 1.3628 Frc consts -- 0.9471 1.3057 1.7273 IR Inten -- 0.7445 2.4708 8.3107 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.08 0.06 0.01 0.06 0.04 0.01 2 8 0.01 0.02 0.03 0.02 -0.04 -0.01 -0.05 -0.02 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.12 0.00 4 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 -0.06 0.04 -0.01 5 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 -0.12 -0.17 -0.01 6 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 -0.62 0.00 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 -0.71 0.00 8 1 0.06 -0.10 0.00 0.40 -0.46 0.04 0.12 -0.17 0.01 9 8 -0.01 0.02 -0.03 -0.02 -0.04 0.01 0.05 -0.02 0.00 16 17 18 A A A Frequencies -- 1567.4018 1702.6544 2973.6849 Red. masses -- 1.1056 5.8149 1.0725 Frc consts -- 1.6003 9.9322 5.5876 IR Inten -- 7.2703 29.6191 125.8917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 2 8 0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 3 6 0.09 0.00 -0.02 0.03 0.00 0.01 -0.04 0.00 0.07 4 6 -0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 6 1 -0.45 0.00 0.54 0.07 0.00 -0.03 0.11 0.00 0.13 7 1 -0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 -0.92 8 1 -0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 9 8 0.01 0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3572 3300.7677 3326.1349 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9875 7.2548 IR Inten -- 50.2461 1.4520 1.6057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.04 0.00 0.05 0.05 0.00 5 1 0.01 0.00 0.00 0.52 -0.48 0.03 -0.51 0.48 -0.03 6 1 0.72 0.00 0.67 0.00 0.00 0.00 0.01 0.00 0.01 7 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.01 0.00 0.00 -0.52 -0.48 -0.03 -0.51 -0.48 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60478 210.81001 397.22369 X -0.00007 0.99999 -0.00426 Y 1.00000 0.00007 0.00000 Z 0.00000 0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41086 0.21805 Rotational constants (GHZ): 8.95188 8.56098 4.54339 Zero-point vibrational energy 180804.9 (Joules/Mol) 43.21342 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.22 733.29 1029.49 1042.78 1122.68 (Kelvin) 1273.97 1358.19 1451.53 1473.10 1612.91 1679.43 1734.42 1756.26 1892.81 2110.27 2255.14 2449.74 4278.46 4482.30 4749.06 4785.56 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041839 Sum of electronic and zero-point Energies= -267.041614 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.241 67.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.735 Vibration 1 0.619 1.899 2.634 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.569708D-19 -19.244348 -44.311749 Total V=0 0.269942D+13 12.431270 28.624057 Vib (Bot) 0.509855D-31 -31.292553 -72.053766 Vib (Bot) 1 0.132358D+01 0.121752 0.280344 Vib (Bot) 2 0.319697D+00 -0.495262 -1.140382 Vib (V=0) 0.241582D+01 0.383065 0.882039 Vib (V=0) 1 0.191488D+01 0.282141 0.649653 Vib (V=0) 2 0.109347D+01 0.038807 0.089356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465115D+05 4.667560 10.747454 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002425 0.000003451 0.000001181 2 8 -0.000003758 0.000024522 -0.000016161 3 6 0.000017417 0.000003293 0.000028241 4 6 -0.000007682 -0.000004366 -0.000001538 5 1 -0.000006809 -0.000001758 0.000003123 6 1 -0.000000233 -0.000000441 -0.000003249 7 1 0.000007375 0.000000350 -0.000000968 8 1 -0.000006646 0.000001485 0.000002840 9 8 0.000002761 -0.000026536 -0.000013468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028241 RMS 0.000010820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025102 RMS 0.000008454 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00283 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20762 0.26513 0.26675 0.29226 0.32175 Eigenvalues --- 0.34981 0.37901 0.38481 0.38964 0.42461 Eigenvalues --- 0.58841 Angle between quadratic step and forces= 77.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027648 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62562 -0.00001 0.00000 -0.00002 -0.00002 2.62560 R2 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R3 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R4 2.69846 0.00000 0.00000 0.00004 0.00004 2.69849 R5 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R6 2.08618 0.00000 0.00000 -0.00002 -0.00002 2.08616 R7 2.69844 0.00001 0.00000 0.00006 0.00006 2.69849 R8 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R9 2.62564 -0.00001 0.00000 -0.00004 -0.00004 2.62560 A1 1.92801 0.00001 0.00000 0.00005 0.00005 1.92806 A2 2.04068 -0.00001 0.00000 -0.00006 -0.00006 2.04062 A3 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A4 1.81617 -0.00002 0.00000 0.00003 0.00003 1.81621 A5 1.91592 0.00000 0.00000 0.00003 0.00003 1.91594 A6 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A7 1.87460 0.00003 0.00000 0.00012 0.00012 1.87472 A8 1.93586 0.00000 0.00000 -0.00003 -0.00003 1.93583 A9 1.91593 0.00000 0.00000 0.00001 0.00001 1.91594 A10 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A11 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A12 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A13 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A14 1.81618 -0.00002 0.00000 0.00003 0.00003 1.81621 D1 -0.19887 0.00001 0.00000 0.00049 0.00049 -0.19838 D2 2.98305 0.00001 0.00000 0.00046 0.00046 2.98350 D3 -3.09279 0.00000 0.00000 -0.00002 -0.00002 -3.09281 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.09280 0.00000 0.00000 0.00001 0.00001 3.09281 D7 2.40028 0.00000 0.00000 -0.00066 -0.00066 2.39962 D8 -1.75435 0.00000 0.00000 -0.00071 -0.00071 -1.75507 D9 0.31798 -0.00001 0.00000 -0.00075 -0.00075 0.31723 D10 -0.31797 0.00001 0.00000 0.00074 0.00074 -0.31723 D11 -2.40026 -0.00001 0.00000 0.00063 0.00063 -2.39962 D12 1.75437 0.00000 0.00000 0.00070 0.00070 1.75507 D13 0.19884 -0.00001 0.00000 -0.00045 -0.00045 0.19838 D14 -2.98305 -0.00001 0.00000 -0.00045 -0.00045 -2.98350 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.092180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,3) 1.428 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,7) 1.104 -DE/DX = 0.0 ! ! R7 R(3,9) 1.428 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0784 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4667 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9222 -DE/DX = 0.0 ! ! A3 A(4,1,5) 132.5583 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.0591 -DE/DX = 0.0 ! ! A5 A(2,3,6) 109.7739 -DE/DX = 0.0 ! ! A6 A(2,3,7) 109.4493 -DE/DX = 0.0 ! ! A7 A(2,3,9) 107.4066 -DE/DX = 0.0 ! ! A8 A(6,3,7) 110.9164 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.7747 -DE/DX = 0.0 ! ! A10 A(7,3,9) 109.4493 -DE/DX = 0.0 ! ! A11 A(1,4,8) 132.5588 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.4663 -DE/DX = 0.0 ! ! A13 A(8,4,9) 116.9222 -DE/DX = 0.0 ! ! A14 A(3,9,4) 104.0594 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -11.3944 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 170.9161 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -177.2036 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.0013 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) -0.0007 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) 177.2041 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 137.5259 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -100.517 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 18.2191 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) -18.2184 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -137.5247 -DE/DX = 0.0 ! ! D12 D(7,3,9,4) 100.5177 -DE/DX = 0.0 ! ! D13 D(1,4,9,3) 11.3925 -DE/DX = 0.0 ! ! 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44631,-0.00249623,0.02821768,0.35473600,0.01572765,0.00454923,0.012150 45,-0.00412737,-0.00490420,-0.00033914,-0.00997380,0.02547733,-0.08157 436,0.02398324,0.01981593,-0.03425685,0.00063819,-0.00057604,0.0086903 8,0.00920125,-0.01516485,0.01208002,-0.02352174,0.02317251,0.00693742, 0.00031797,0.00043394,-0.00157681,-0.01224539,-0.05280385,0.07788889|| 0.00000243,-0.00000345,-0.00000118,0.00000376,-0.00002452,0.00001616,- 0.00001742,-0.00000329,-0.00002824,0.00000768,0.00000437,0.00000154,0. 00000681,0.00000176,-0.00000312,0.00000023,0.00000044,0.00000325,-0.00 000738,-0.00000035,0.00000097,0.00000665,-0.00000148,-0.00000284,-0.00 000276,0.00002654,0.00001347|||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:23:39 2018.