Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9828. 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 21-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\re actants\other\other B3Lyp.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 1.13761 0.00003 -0.09338 C -0.98156 0.66497 -0.03147 C -0.98153 -0.66502 -0.03147 H 1.95027 0.00005 0.63841 H -1.77683 1.39121 -0.07202 H -1.77675 -1.39131 -0.07201 H 1.53673 0.00004 -1.12295 O 0.31368 1.15098 0.0979 O 0.31375 -1.15096 0.0979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1042 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4283 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4283 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.33 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0777 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3895 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0777 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3895 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.8127 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8181 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8186 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4723 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4728 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3784 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.3667 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4727 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 117.1079 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.3672 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4723 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 117.1078 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.0876 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.0877 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -137.4787 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 100.6497 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -18.1111 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 137.4782 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -100.6495 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 18.1109 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -177.2151 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 177.215 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 11.3319 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -170.9795 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) -11.3316 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) 170.9795 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 1.137608 0.000026 -0.093375 2 6 0 -0.981558 0.664971 -0.031468 3 6 0 -0.981526 -0.665021 -0.031466 4 1 0 1.950274 0.000054 0.638405 5 1 0 -1.776826 1.391211 -0.072015 6 1 0 -1.776753 -1.391306 -0.072012 7 1 0 1.536732 0.000042 -1.122949 8 8 0 0.313680 1.150980 0.097902 9 8 0 0.313749 -1.150962 0.097901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221902 0.000000 3 C 2.221902 1.329992 0.000000 4 H 1.093585 3.080014 3.080017 0.000000 5 H 3.229517 1.077738 2.205048 4.041199 0.000000 6 H 3.229514 2.205052 1.077738 4.041201 2.782517 7 H 1.104229 2.824048 2.824052 1.809250 3.744260 8 O 1.428334 1.389454 2.234313 2.072490 2.111113 9 O 1.428322 2.234316 1.389465 2.072486 3.295758 6 7 8 9 6 H 0.000000 7 H 3.744262 0.000000 8 O 3.295755 2.076293 0.000000 9 O 2.111122 2.076288 2.301942 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 1.137608 -0.000029 0.093375 2 6 0 -0.981560 -0.664968 0.031468 3 6 0 -0.981524 0.665024 0.031466 4 1 0 1.950274 -0.000060 -0.638405 5 1 0 -1.776830 -1.391206 0.072015 6 1 0 -1.776749 1.391311 0.072012 7 1 0 1.536732 -0.000046 1.122949 8 8 0 0.313677 -1.150981 -0.097902 9 8 0 0.313752 1.150961 -0.097901 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9449625 8.5637792 4.5418853 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.149767417238 -0.000055390653 0.176453127929 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 2.149767417238 -0.000055390653 0.176453127929 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 2.149767417238 -0.000055390653 0.176453127929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.149767417238 -0.000055390653 0.176453127929 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854879639676 -1.256607584297 0.059465852220 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854879639676 -1.256607584297 0.059465852220 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854879639676 -1.256607584297 0.059465852220 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854879639676 -1.256607584297 0.059465852220 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854811794258 1.256713054444 0.059462072768 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 -1.854811794258 1.256713054444 0.059462072768 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 -1.854811794258 1.256713054444 0.059462072768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854811794258 1.256713054444 0.059462072768 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.685483594583 -0.000112808836 -1.206410661594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.685483594583 -0.000112808836 -1.206410661594 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.357722388578 -2.628997881649 0.136088577730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.357722388578 -2.628997881649 0.136088577730 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.357569010818 2.629197208022 0.136082908552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.357569010818 2.629197208022 0.136082908552 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.904002470207 -0.000087839226 2.122066021468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.904002470207 -0.000087839226 2.122066021468 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592762762528 -2.175038673898 -0.185008017591 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 O8 Shell 22 SP 3 bf 55 - 58 0.592762762528 -2.175038673898 -0.185008017591 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 O8 Shell 23 SP 1 bf 59 - 62 0.592762762528 -2.175038673898 -0.185008017591 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592762762528 -2.175038673898 -0.185008017591 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592905916820 2.175001279488 -0.185006127865 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 0.592905916820 2.175001279488 -0.185006127865 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 0.592905916820 2.175001279488 -0.185006127865 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592905916820 2.175001279488 -0.185006127865 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 177.6464456458 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 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=7023140. 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) = -267.110475172 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 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= 1.34D-01 1.59D-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= 4.80D-02 9.53D-02. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 1.29D-03 7.00D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 1.01D-05 7.05D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 2.56D-08 3.52D-05. 22 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 2.38D-11 9.30D-07. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 1.53D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.33D-15 Solved reduced A of dimension 145 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 -- -19.17680 -19.17679 -10.29298 -10.23502 -10.23412 Alpha occ. eigenvalues -- -1.10917 -1.01353 -0.76951 -0.65017 -0.61301 Alpha occ. eigenvalues -- -0.53934 -0.50497 -0.45229 -0.44174 -0.38851 Alpha occ. eigenvalues -- -0.36701 -0.35246 -0.33768 -0.19592 Alpha virt. eigenvalues -- 0.03802 0.11535 0.11932 0.13094 0.14077 Alpha virt. eigenvalues -- 0.16668 0.16674 0.19460 0.32390 0.39154 Alpha virt. eigenvalues -- 0.48311 0.51814 0.53312 0.54516 0.58041 Alpha virt. eigenvalues -- 0.60473 0.62303 0.66828 0.72897 0.80935 Alpha virt. eigenvalues -- 0.82790 0.83214 0.86893 0.89888 0.96008 Alpha virt. eigenvalues -- 1.00730 1.03422 1.05749 1.06094 1.15336 Alpha virt. eigenvalues -- 1.21358 1.28715 1.39400 1.44132 1.45377 Alpha virt. eigenvalues -- 1.51793 1.57138 1.68622 1.71612 1.86167 Alpha virt. eigenvalues -- 1.91105 1.93652 1.97872 1.99249 2.06349 Alpha virt. eigenvalues -- 2.14235 2.18772 2.24233 2.26714 2.37772 Alpha virt. eigenvalues -- 2.42046 2.52282 2.55114 2.68944 2.71583 Alpha virt. eigenvalues -- 2.72807 2.86824 2.90560 3.10268 3.91111 Alpha virt. eigenvalues -- 4.02997 4.14606 4.29381 4.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17680 -19.17679 -10.29298 -10.23502 -10.23412 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 -0.00027 -0.00102 -0.00016 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00015 -0.00008 0.00000 6 3S -0.00001 -0.00280 -0.01355 0.00267 0.00000 7 3PX 0.00000 0.00076 0.00058 -0.00191 0.00000 8 3PY 0.00119 0.00000 0.00000 0.00000 -0.00029 9 3PZ 0.00000 0.00035 -0.00043 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00000 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00881 -0.00011 0.00000 13 4XY 0.00019 0.00000 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 -0.00001 -0.00009 0.70200 -0.70196 17 2S 0.00017 0.00023 -0.00034 0.03428 -0.03496 18 2PX 0.00030 0.00020 0.00006 0.00077 -0.00077 19 2PY -0.00008 -0.00013 -0.00015 -0.00043 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00176 -0.00116 0.00055 -0.00469 0.01146 22 3PX -0.00162 -0.00042 0.00114 -0.00018 -0.00016 23 3PY 0.00015 0.00050 0.00080 0.00012 0.00279 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 28 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S -0.00001 -0.00001 -0.00009 0.70162 0.70234 32 2S -0.00017 0.00023 -0.00034 0.03426 0.03498 33 2PX -0.00029 0.00020 0.00006 0.00077 0.00077 34 2PY -0.00007 0.00014 0.00015 0.00043 -0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 36 3S 0.00175 -0.00117 0.00055 -0.00468 -0.01146 37 3PX 0.00162 -0.00043 0.00114 -0.00018 0.00016 38 3PY 0.00015 -0.00050 -0.00080 -0.00012 0.00279 39 3PZ -0.00015 0.00009 0.00001 -0.00005 0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00651 -0.00617 41 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00629 42 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 43 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 45 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 46 4 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 47 2S 0.00000 0.00014 0.00236 0.00035 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00027 0.00011 0.00066 0.00115 -0.00121 50 6 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 51 2S 0.00027 0.00011 0.00066 0.00115 0.00122 52 7 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 53 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S 0.70405 0.69987 -0.00007 0.00004 0.00005 55 2S 0.01824 0.01825 0.00000 0.00043 -0.00011 56 2PX -0.00022 -0.00020 -0.00010 0.00003 -0.00003 57 2PY 0.00064 0.00061 0.00001 0.00007 0.00003 58 2PZ 0.00011 0.00013 -0.00001 0.00004 0.00001 59 3S 0.00939 0.00886 0.00123 -0.00178 -0.00047 60 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00074 61 3PY 0.00024 0.00032 -0.00046 -0.00099 0.00019 62 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 63 4XX -0.00581 -0.00576 -0.00023 -0.00019 0.00051 64 4YY -0.00581 -0.00582 -0.00054 0.00014 0.00013 65 4ZZ -0.00579 -0.00569 0.00010 0.00040 -0.00020 66 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 67 4XZ 0.00001 -0.00001 -0.00002 0.00005 -0.00009 68 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 69 9 O 1S -0.69986 0.70406 -0.00007 0.00004 -0.00005 70 2S -0.01813 0.01835 0.00000 0.00043 0.00011 71 2PX 0.00022 -0.00020 -0.00010 0.00003 0.00003 72 2PY 0.00064 -0.00062 -0.00001 -0.00007 0.00003 73 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 74 3S -0.00934 0.00891 0.00123 -0.00178 0.00047 75 3PX 0.00026 -0.00011 0.00058 0.00030 0.00074 76 3PY 0.00024 -0.00032 0.00046 0.00099 0.00019 77 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 78 4XX 0.00578 -0.00579 -0.00023 -0.00019 -0.00051 79 4YY 0.00578 -0.00585 -0.00054 0.00014 -0.00013 80 4ZZ 0.00576 -0.00573 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 -- -1.10917 -1.01353 -0.76951 -0.65017 -0.61301 1 1 C 1S -0.08246 0.00000 0.11303 -0.12836 0.00000 2 2S 0.15878 0.00000 -0.23764 0.26963 0.00000 3 2PX -0.08468 0.00000 -0.01012 0.08671 -0.00001 4 2PY 0.00000 -0.12679 0.00000 -0.00001 -0.21796 5 2PZ -0.01559 0.00000 0.01354 0.02171 0.00000 6 3S 0.02890 0.00000 -0.16659 0.25484 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03078 0.00000 8 3PY 0.00000 -0.00555 0.00000 0.00000 -0.05637 9 3PZ 0.00602 0.00000 -0.00130 0.01569 0.00000 10 4XX 0.00705 0.00000 0.00793 -0.00235 0.00000 11 4YY 0.00719 0.00000 -0.00379 -0.01341 0.00000 12 4ZZ -0.00951 0.00000 0.00176 0.00542 0.00000 13 4XY 0.00000 0.02445 0.00000 0.00000 0.01824 14 4XZ 0.00281 0.00000 0.00047 -0.00377 0.00000 15 4YZ 0.00000 0.00513 0.00000 0.00000 0.00687 16 2 C 1S -0.05891 -0.04449 -0.13168 -0.06776 0.09900 17 2S 0.10885 0.08520 0.26500 0.13702 -0.20551 18 2PX 0.07563 0.07491 -0.00368 -0.11544 0.00309 19 2PY 0.00969 -0.04793 0.08117 0.16380 0.14874 20 2PZ -0.00605 -0.00652 -0.00348 0.01949 0.00548 21 3S 0.03820 -0.01290 0.17509 0.10868 -0.17902 22 3PX -0.00541 -0.03713 -0.01217 -0.03229 0.02020 23 3PY -0.00233 -0.02737 0.00859 0.02786 0.03949 24 3PZ 0.00108 0.00275 0.00093 0.00665 -0.00049 25 4XX 0.01169 0.01443 -0.00539 -0.01364 -0.00556 26 4YY -0.00128 -0.00835 0.00768 0.00666 0.00358 27 4ZZ -0.00926 -0.00680 -0.01407 -0.00432 0.01076 28 4XY -0.00253 -0.00746 0.00279 0.01215 -0.00200 29 4XZ -0.00171 -0.00201 -0.00111 0.00265 0.00224 30 4YZ 0.00059 0.00085 0.00018 -0.00064 -0.00082 31 3 C 1S -0.05891 0.04449 -0.13168 -0.06777 -0.09900 32 2S 0.10885 -0.08520 0.26500 0.13702 0.20551 33 2PX 0.07563 -0.07491 -0.00368 -0.11544 -0.00308 34 2PY -0.00969 -0.04793 -0.08117 -0.16379 0.14874 35 2PZ -0.00605 0.00651 -0.00348 0.01949 -0.00548 36 3S 0.03820 0.01290 0.17509 0.10868 0.17901 37 3PX -0.00541 0.03712 -0.01217 -0.03229 -0.02019 38 3PY 0.00233 -0.02737 -0.00859 -0.02785 0.03949 39 3PZ 0.00108 -0.00275 0.00093 0.00665 0.00049 40 4XX 0.01169 -0.01443 -0.00539 -0.01364 0.00556 41 4YY -0.00128 0.00835 0.00768 0.00666 -0.00358 42 4ZZ -0.00926 0.00680 -0.01407 -0.00432 -0.01076 43 4XY 0.00253 -0.00746 -0.00279 -0.01215 -0.00200 44 4XZ -0.00171 0.00201 -0.00111 0.00265 -0.00224 45 4YZ -0.00059 0.00085 -0.00018 0.00064 -0.00082 46 4 H 1S 0.02419 0.00000 -0.07760 0.11933 0.00000 47 2S 0.00244 0.00000 -0.01667 0.03988 0.00000 48 5 H 1S 0.01196 0.01353 0.07148 0.04588 -0.12908 49 2S -0.00535 -0.01485 0.01206 0.01195 -0.05323 50 6 H 1S 0.01196 -0.01353 0.07148 0.04588 0.12908 51 2S -0.00535 0.01485 0.01206 0.01195 0.05322 52 7 H 1S 0.02491 0.00000 -0.06695 0.11638 0.00000 53 2S -0.00167 0.00000 -0.01241 0.03113 0.00000 54 8 O 1S -0.13025 -0.15218 0.02058 0.07071 -0.02781 55 2S 0.28300 0.33479 -0.04962 -0.16657 0.06555 56 2PX -0.02429 -0.03386 -0.15618 0.11062 0.25305 57 2PY 0.08769 0.06196 -0.03174 0.08942 0.05701 58 2PZ 0.01457 0.01584 -0.00373 0.01773 0.00512 59 3S 0.28221 0.35703 -0.05034 -0.21225 0.08221 60 3PX -0.00837 -0.02419 -0.07404 0.04207 0.12089 61 3PY 0.05241 0.03826 -0.01260 0.05042 0.02365 62 3PZ 0.00750 0.00898 -0.00102 0.00861 0.00152 63 4XX 0.00332 0.00485 0.00583 -0.00031 -0.00921 64 4YY 0.00783 -0.00004 -0.00573 0.01008 0.00422 65 4ZZ -0.00903 -0.00861 -0.00150 -0.00075 0.00039 66 4XY 0.00045 -0.00172 -0.01557 0.00326 0.01033 67 4XZ -0.00036 -0.00078 -0.00263 0.00075 0.00299 68 4YZ 0.00307 0.00233 -0.00086 0.00281 0.00083 69 9 O 1S -0.13025 0.15218 0.02058 0.07071 0.02781 70 2S 0.28300 -0.33479 -0.04961 -0.16657 -0.06555 71 2PX -0.02430 0.03386 -0.15618 0.11061 -0.25305 72 2PY -0.08769 0.06196 0.03175 -0.08943 0.05702 73 2PZ 0.01457 -0.01584 -0.00373 0.01773 -0.00513 74 3S 0.28221 -0.35702 -0.05033 -0.21225 -0.08220 75 3PX -0.00837 0.02420 -0.07404 0.04206 -0.12089 76 3PY -0.05241 0.03826 0.01260 -0.05043 0.02366 77 3PZ 0.00750 -0.00898 -0.00102 0.00861 -0.00152 78 4XX 0.00332 -0.00485 0.00583 -0.00031 0.00922 79 4YY 0.00783 0.00004 -0.00574 0.01008 -0.00422 80 4ZZ -0.00903 0.00861 -0.00150 -0.00075 -0.00039 81 4XY -0.00045 -0.00172 0.01557 -0.00326 0.01033 82 4XZ -0.00036 0.00078 -0.00263 0.00075 -0.00299 83 4YZ -0.00307 0.00233 0.00086 -0.00281 0.00083 11 12 13 14 15 O O O O O Eigenvalues -- -0.53934 -0.50497 -0.45229 -0.44174 -0.38851 1 1 C 1S -0.01344 -0.00990 0.00000 -0.02609 0.04128 2 2S 0.02929 0.01880 0.00000 0.05348 -0.10346 3 2PX 0.21808 -0.01998 0.00000 0.31845 0.16256 4 2PY -0.00001 0.00000 0.21549 -0.00001 0.00000 5 2PZ 0.00295 0.37796 0.00000 -0.00338 0.05697 6 3S 0.04679 0.03459 0.00000 0.06988 -0.11118 7 3PX 0.07507 -0.01839 0.00000 0.12334 0.06805 8 3PY 0.00000 0.00000 0.09758 0.00000 0.00000 9 3PZ -0.00764 0.16054 0.00000 -0.00403 0.02477 10 4XX -0.01354 -0.00287 0.00000 0.01452 -0.01273 11 4YY -0.00140 -0.00412 0.00000 -0.03463 0.01141 12 4ZZ 0.01118 0.00719 0.00000 0.02048 0.00405 13 4XY 0.00000 0.00000 -0.00970 0.00000 0.00000 14 4XZ -0.00616 0.00364 0.00000 -0.00758 -0.00344 15 4YZ 0.00000 0.00000 -0.00376 0.00000 0.00000 16 2 C 1S -0.01209 0.00410 0.04027 -0.00790 -0.01419 17 2S 0.02442 -0.00802 -0.08120 0.02163 0.03049 18 2PX -0.16335 0.04949 0.24151 0.21574 -0.00854 19 2PY -0.22272 -0.05588 0.07541 -0.01833 0.31521 20 2PZ 0.00254 0.09576 -0.02983 -0.06282 0.02070 21 3S 0.05636 -0.00444 -0.12721 0.02114 0.05035 22 3PX -0.04470 0.01743 0.06843 0.07629 -0.01221 23 3PY -0.06617 -0.01501 0.00348 -0.00899 0.07185 24 3PZ -0.00059 0.04528 -0.01243 -0.02767 0.01051 25 4XX -0.00061 0.00460 0.00655 0.00156 -0.02060 26 4YY 0.00325 -0.00113 -0.00498 -0.00215 0.00873 27 4ZZ -0.00006 -0.00140 0.00135 -0.00253 0.00129 28 4XY -0.00466 -0.00249 -0.02948 -0.00816 -0.01070 29 4XZ -0.00073 0.00902 -0.00317 -0.00411 0.00240 30 4YZ 0.00019 0.00243 0.00324 -0.00036 0.00127 31 3 C 1S -0.01209 0.00410 -0.04028 -0.00790 -0.01419 32 2S 0.02442 -0.00802 0.08120 0.02163 0.03049 33 2PX -0.16334 0.04950 -0.24151 0.21573 -0.00856 34 2PY 0.22273 0.05588 0.07543 0.01832 -0.31521 35 2PZ 0.00253 0.09576 0.02982 -0.06282 0.02070 36 3S 0.05636 -0.00444 0.12721 0.02114 0.05035 37 3PX -0.04470 0.01743 -0.06843 0.07629 -0.01221 38 3PY 0.06617 0.01501 0.00348 0.00899 -0.07185 39 3PZ -0.00059 0.04528 0.01243 -0.02767 0.01051 40 4XX -0.00061 0.00460 -0.00655 0.00156 -0.02060 41 4YY 0.00325 -0.00113 0.00498 -0.00215 0.00873 42 4ZZ -0.00006 -0.00140 -0.00135 -0.00253 0.00129 43 4XY 0.00466 0.00249 -0.02948 0.00816 0.01070 44 4XZ -0.00073 0.00902 0.00317 -0.00411 0.00240 45 4YZ -0.00019 -0.00243 0.00324 0.00036 -0.00127 46 4 H 1S 0.08912 -0.12539 0.00000 0.17825 -0.00054 47 2S 0.05152 -0.07362 0.00000 0.12822 0.02075 48 5 H 1S 0.14346 -0.00183 -0.19420 -0.08210 -0.13031 49 2S 0.08823 -0.00018 -0.15454 -0.06787 -0.13734 50 6 H 1S 0.14346 -0.00183 0.19421 -0.08209 -0.13031 51 2S 0.08823 -0.00018 0.15455 -0.06787 -0.13734 52 7 H 1S 0.05132 0.18259 0.00000 0.09985 0.01902 53 2S 0.03886 0.11032 0.00000 0.06991 0.03661 54 8 O 1S -0.03143 0.00687 -0.01707 0.02545 -0.04733 55 2S 0.07188 -0.01195 0.03782 -0.05643 0.09370 56 2PX 0.00966 -0.06521 -0.25790 -0.27492 0.11672 57 2PY -0.20408 -0.02960 -0.03221 -0.03372 -0.26742 58 2PZ -0.01517 0.22673 -0.03530 -0.05316 0.00229 59 3S 0.10389 -0.03679 0.08344 -0.11236 0.22088 60 3PX 0.01278 -0.03143 -0.13224 -0.14893 0.07892 61 3PY -0.11934 -0.02149 -0.00916 -0.01354 -0.16495 62 3PZ -0.00694 0.13127 -0.01947 -0.03428 0.00431 63 4XX 0.01152 0.00069 -0.00277 0.01066 -0.00122 64 4YY -0.01792 -0.00289 -0.00194 -0.00281 -0.01972 65 4ZZ 0.00382 0.00645 -0.00214 0.00013 -0.00087 66 4XY 0.01117 -0.00179 -0.01113 -0.01099 0.00026 67 4XZ 0.00060 -0.00139 -0.00129 -0.00074 0.00106 68 4YZ -0.00291 0.01604 -0.00144 -0.00363 -0.00068 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0.00003 -0.00064 77 3PZ -0.00033 -0.00517 -0.02713 0.00000 0.00000 78 4XX 0.00036 0.00001 0.00008 0.00000 0.00000 79 4YY 0.00015 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00012 0.00001 0.00006 0.00000 0.00000 81 4XY 0.00007 0.00001 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53900 57 2PY 0.00000 0.66476 58 2PZ 0.00000 0.00000 0.82415 59 3S 0.00000 0.00000 0.00000 0.73077 60 3PX 0.13997 0.00000 0.00000 0.00000 0.14723 61 3PY 0.00000 0.21214 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29538 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00146 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01157 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00592 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00580 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27092 62 3PZ 0.00000 0.42626 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00580 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00396 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50665 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44882 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00165 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 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 71 72 73 74 75 71 2PX 0.53901 72 2PY 0.00000 0.66476 73 2PZ 0.00000 0.00000 0.82415 74 3S 0.00000 0.00000 0.00000 0.73076 75 3PX 0.13998 0.00000 0.00000 0.00000 0.14724 76 3PY 0.00000 0.21213 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29538 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00146 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01157 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 0.27091 77 3PZ 0.00000 0.42626 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 0.00069 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 1.99194 2 2S 0.71047 3 2PX 0.67243 4 2PY 0.53022 5 2PZ 0.77991 6 3S 0.45859 7 3PX 0.18290 8 3PY 0.09879 9 3PZ 0.29823 10 4XX 0.00612 11 4YY 0.00366 12 4ZZ 0.00863 13 4XY 0.02468 14 4XZ 0.02011 15 4YZ 0.01135 16 2 C 1S 1.99165 17 2S 0.70768 18 2PX 0.62589 19 2PY 0.77083 20 2PZ 0.64298 21 3S 0.44881 22 3PX 0.11630 23 3PY 0.16233 24 3PZ 0.43849 25 4XX 0.01387 26 4YY 0.00862 27 4ZZ -0.02628 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70768 33 2PX 0.62588 34 2PY 0.77083 35 2PZ 0.64298 36 3S 0.44881 37 3PX 0.11630 38 3PY 0.16234 39 3PZ 0.43850 40 4XX 0.01387 41 4YY 0.00862 42 4ZZ -0.02628 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53966 47 2S 0.30154 48 5 H 1S 0.52736 49 2S 0.30778 50 6 H 1S 0.52736 51 2S 0.30778 52 7 H 1S 0.53971 53 2S 0.32565 54 8 O 1S 1.99238 55 2S 0.90230 56 2PX 0.81745 57 2PY 0.96242 58 2PZ 1.13060 59 3S 1.00066 60 3PX 0.40395 61 3PY 0.56018 62 3PZ 0.68737 63 4XX 0.01031 64 4YY -0.00010 65 4ZZ -0.01419 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90230 71 2PX 0.81746 72 2PY 0.96241 73 2PZ 1.13060 74 3S 1.00066 75 3PX 0.40396 76 3PY 0.56017 77 3PZ 0.68737 78 4XX 0.01031 79 4YY -0.00010 80 4ZZ -0.01419 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 4.655034 -0.060628 -0.060628 0.370560 0.006357 0.006357 2 C -0.060628 4.824287 0.629559 0.004557 0.372585 -0.041961 3 C -0.060628 0.629559 4.824298 0.004557 -0.041961 0.372584 4 H 0.370560 0.004557 0.004557 0.593557 -0.000196 -0.000196 5 H 0.006357 0.372585 -0.041961 -0.000196 0.529482 0.000935 6 H 0.006357 -0.041961 0.372584 -0.000196 0.000935 0.529482 7 H 0.352059 0.007463 0.007463 -0.067225 -0.000051 -0.000051 8 O 0.264451 0.249753 -0.046042 -0.032206 -0.034695 0.002684 9 O 0.264455 -0.046040 0.249750 -0.032206 0.002684 -0.034695 7 8 9 1 C 0.352059 0.264451 0.264455 2 C 0.007463 0.249753 -0.046040 3 C 0.007463 -0.046042 0.249750 4 H -0.067225 -0.032206 -0.032206 5 H -0.000051 -0.034695 0.002684 6 H -0.000051 0.002684 -0.034695 7 H 0.673679 -0.053988 -0.053989 8 O -0.053988 8.165798 -0.042761 9 O -0.053989 -0.042761 8.165795 Mulliken charges: 1 1 C 0.201982 2 C 0.060425 3 C 0.060419 4 H 0.158800 5 H 0.164860 6 H 0.164860 7 H 0.134641 8 O -0.472994 9 O -0.472993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495423 2 C 0.225285 3 C 0.225279 8 O -0.472994 9 O -0.472993 APT charges: 1 1 C -0.482704 2 C -0.383206 3 C -0.383208 4 H 0.469533 5 H 0.555864 6 H 0.555865 7 H 0.383431 8 O -0.357787 9 O -0.357788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.370260 2 C 0.172658 3 C 0.172657 8 O -0.357787 9 O -0.357788 Electronic spatial extent (au): = 296.4856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3865 Tot= 0.7093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0262 YY= -30.8699 ZZ= -29.5577 XY= -0.0002 XZ= -0.0997 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7918 YY= -3.0520 ZZ= -1.7398 XY= -0.0002 XZ= -0.0997 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0723 YYY= 0.0006 ZZZ= -0.8323 XYY= -6.2902 XXY= -0.0004 XXZ= -0.3937 XZZ= 3.2677 YZZ= -0.0001 YYZ= 0.3620 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6585 YYYY= -155.0371 ZZZZ= -35.1653 XXXY= 0.0005 XXXZ= -3.0363 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7983 XXZZ= -36.6770 YYZZ= -32.2801 XXYZ= 0.0001 YYXZ= -0.0865 ZZXY= 0.0001 N-N= 1.776464456458D+02 E-N=-9.802987298971D+02 KE= 2.647876250940D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176795 29.026888 2 O -19.176792 29.027163 3 O -10.292983 15.888577 4 O -10.235021 15.873822 5 O -10.234119 15.887473 6 O -1.109166 2.289835 7 O -1.013532 2.786467 8 O -0.769508 1.766963 9 O -0.650173 1.924557 10 O -0.613011 1.765188 11 O -0.539340 1.343931 12 O -0.504967 1.277689 13 O -0.452291 1.631044 14 O -0.441739 1.748585 15 O -0.388506 2.035397 16 O -0.367006 2.412170 17 O -0.352458 1.370242 18 O -0.337678 2.362323 19 O -0.195920 1.975498 20 V 0.038024 1.654269 21 V 0.115347 1.815623 22 V 0.119319 1.054902 23 V 0.130935 1.303130 24 V 0.140765 1.861560 25 V 0.166683 1.207752 26 V 0.166736 1.452812 27 V 0.194597 2.515906 28 V 0.323899 1.770680 29 V 0.391544 2.407503 30 V 0.483114 1.803355 31 V 0.518143 2.098460 32 V 0.533122 2.402407 33 V 0.545157 2.661093 34 V 0.580414 1.853878 35 V 0.604725 2.569678 36 V 0.623027 2.167961 37 V 0.668278 2.010380 38 V 0.728966 2.129073 39 V 0.809347 2.681702 40 V 0.827901 2.796725 41 V 0.832143 2.631937 42 V 0.868928 2.434304 43 V 0.898885 2.692012 44 V 0.960076 3.300407 45 V 1.007302 2.512685 46 V 1.034222 2.492293 47 V 1.057485 3.080495 48 V 1.060943 2.780726 49 V 1.153364 2.735977 50 V 1.213581 2.664984 51 V 1.287153 3.093293 52 V 1.393996 2.491858 53 V 1.441317 2.704952 54 V 1.453770 2.736060 55 V 1.517933 2.852431 56 V 1.571379 2.711978 57 V 1.686218 2.816728 58 V 1.716122 2.746920 59 V 1.861670 3.320456 60 V 1.911053 3.617564 61 V 1.936524 3.619854 62 V 1.978718 3.837956 63 V 1.992494 3.555110 64 V 2.063493 3.602870 65 V 2.142350 3.557042 66 V 2.187723 3.891631 67 V 2.242333 3.530643 68 V 2.267136 3.589734 69 V 2.377724 3.636750 70 V 2.420463 3.728396 71 V 2.522818 3.775977 72 V 2.551143 4.350547 73 V 2.689438 4.424079 74 V 2.715831 4.283968 75 V 2.728071 4.875207 76 V 2.868236 4.608417 77 V 2.905605 4.702818 78 V 3.102683 4.775807 79 V 3.911113 10.626202 80 V 4.029974 11.037546 81 V 4.146057 10.298721 82 V 4.293814 10.138166 83 V 4.337437 10.003897 Total kinetic energy from orbitals= 2.647876250940D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.878 0.000 68.221 -0.482 0.000 30.554 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 -0.000255267 0.000003629 -0.000135694 2 6 0.000396934 -0.000551937 0.000009602 3 6 0.000400860 0.000549811 0.000008942 4 1 -0.000229264 -0.000000177 0.000079001 5 1 -0.000108755 0.000602686 0.000002203 6 1 -0.000108442 -0.000602527 0.000002085 7 1 -0.000208602 0.000000007 0.000105191 8 8 0.000059822 0.000087894 -0.000036168 9 8 0.000052713 -0.000089387 -0.000035161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602686 RMS 0.000265050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000486291 RMS 0.000212772 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00278 0.01132 0.02186 0.03492 0.08378 Eigenvalues --- 0.09249 0.10347 0.10667 0.11499 0.12067 Eigenvalues --- 0.20723 0.26485 0.26614 0.29194 0.32118 Eigenvalues --- 0.34936 0.37948 0.38623 0.39061 0.42421 Eigenvalues --- 0.58889 RFO step: Lambda=-7.95863377D-06 EMin= 2.78406942D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00185373 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06658 -0.00012 0.00000 -0.00038 -0.00038 2.06620 R2 2.08669 -0.00017 0.00000 -0.00054 -0.00054 2.08616 R3 2.69916 -0.00025 0.00000 -0.00067 -0.00067 2.69849 R4 2.69914 -0.00024 0.00000 -0.00064 -0.00064 2.69849 R5 2.51332 0.00019 0.00000 0.00023 0.00023 2.51355 R6 2.03663 0.00049 0.00000 0.00124 0.00124 2.03787 R7 2.62569 -0.00022 0.00000 -0.00009 -0.00009 2.62560 R8 2.03663 0.00049 0.00000 0.00124 0.00124 2.03787 R9 2.62571 -0.00022 0.00000 -0.00011 -0.00011 2.62560 A1 1.93405 0.00019 0.00000 0.00178 0.00178 1.93583 A2 1.91669 -0.00016 0.00000 -0.00074 -0.00074 1.91594 A3 1.91670 -0.00016 0.00000 -0.00075 -0.00075 1.91594 A4 1.91065 -0.00010 0.00000 -0.00046 -0.00046 1.91019 A5 1.91066 -0.00010 0.00000 -0.00047 -0.00047 1.91019 A6 1.87411 0.00035 0.00000 0.00061 0.00061 1.87472 A7 2.31024 0.00037 0.00000 0.00335 0.00335 2.31358 A8 1.92811 0.00003 0.00000 -0.00005 -0.00005 1.92806 A9 2.04392 -0.00039 0.00000 -0.00330 -0.00330 2.04062 A10 2.31024 0.00037 0.00000 0.00334 0.00334 2.31358 A11 1.92811 0.00003 0.00000 -0.00004 -0.00004 1.92806 A12 2.04392 -0.00039 0.00000 -0.00330 -0.00330 2.04062 A13 1.81667 -0.00020 0.00000 -0.00046 -0.00046 1.81621 A14 1.81667 -0.00020 0.00000 -0.00047 -0.00047 1.81621 D1 -2.39946 0.00005 0.00000 -0.00016 -0.00016 -2.39962 D2 1.75667 -0.00002 0.00000 -0.00159 -0.00159 1.75508 D3 -0.31610 -0.00004 0.00000 -0.00112 -0.00112 -0.31722 D4 2.39945 -0.00004 0.00000 0.00017 0.00017 2.39962 D5 -1.75667 0.00002 0.00000 0.00159 0.00159 -1.75508 D6 0.31610 0.00004 0.00000 0.00113 0.00113 0.31722 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09299 0.00000 0.00000 0.00018 0.00018 -3.09281 D9 3.09298 0.00000 0.00000 -0.00018 -0.00018 3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19778 -0.00002 0.00000 0.00060 0.00060 0.19838 D12 -2.98416 0.00000 0.00000 0.00065 0.00065 -2.98351 D13 -0.19777 0.00002 0.00000 -0.00060 -0.00060 -0.19838 D14 2.98416 0.00000 0.00000 -0.00065 -0.00065 2.98351 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.005975 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-3.979317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136897 0.000031 -0.093387 2 6 0 -0.981502 0.665030 -0.031610 3 6 0 -0.981466 -0.665082 -0.031609 4 1 0 1.949101 0.000053 0.638609 5 1 0 -1.774812 1.394373 -0.072290 6 1 0 -1.774737 -1.394467 -0.072288 7 1 0 1.534527 0.000041 -1.123235 8 8 0 0.313655 1.150959 0.098366 9 8 0 0.313717 -1.150942 0.098367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221183 0.000000 3 C 2.221183 1.330112 0.000000 4 H 1.093386 3.078931 3.078931 0.000000 5 H 3.228418 1.078395 2.207352 4.039434 0.000000 6 H 3.228418 2.207352 1.078395 4.039434 2.788840 7 H 1.103946 2.822101 2.822101 1.809963 3.741706 8 O 1.427982 1.389407 2.234332 2.071504 2.109518 9 O 1.427982 2.234332 1.389407 2.071504 3.296923 6 7 8 9 6 H 0.000000 7 H 3.741706 0.000000 8 O 3.296923 2.075439 0.000000 9 O 2.109518 2.075439 2.301901 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 1.136966 0.000000 0.093759 2 6 0 -0.981402 -0.665056 0.031534 3 6 0 -0.981402 0.665056 0.031534 4 1 0 1.949324 0.000000 -0.638066 5 1 0 -1.774701 -1.394420 0.072047 6 1 0 -1.774701 1.394420 0.072047 7 1 0 1.534378 0.000000 1.123691 8 8 0 0.313796 -1.150950 -0.098168 9 8 0 0.313795 1.150950 -0.098168 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520282 8.5605877 4.5431235 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 177.6639237417 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\other\other B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000062 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110479152 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.000000465 -0.000000021 0.000000146 2 6 0.000000284 -0.000000213 0.000000017 3 6 0.000000301 0.000000199 0.000000022 4 1 0.000000136 0.000000001 0.000000096 5 1 -0.000000933 0.000000715 -0.000000059 6 1 -0.000000935 -0.000000709 -0.000000059 7 1 -0.000000025 0.000000001 -0.000000262 8 8 0.000000352 0.000000139 0.000000052 9 8 0.000000354 -0.000000112 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000935 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001172 RMS 0.000000338 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.98D-06 DEPred=-3.98D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-03 DXNew= 5.0454D-01 2.3876D-02 Trust test= 1.00D+00 RLast= 7.96D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00278 0.01132 0.02186 0.03492 0.08378 Eigenvalues --- 0.09249 0.10351 0.10667 0.11499 0.12067 Eigenvalues --- 0.20723 0.26485 0.26614 0.29193 0.32118 Eigenvalues --- 0.34937 0.37948 0.38594 0.39061 0.42440 Eigenvalues --- 0.58886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00010 -0.00010 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R2 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 R3 2.69849 0.00000 0.00000 0.00000 0.00000 2.69849 R4 2.69849 0.00000 0.00000 0.00000 0.00000 2.69849 R5 2.51355 0.00000 0.00000 0.00000 0.00000 2.51355 R6 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R8 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 A1 1.93583 0.00000 0.00000 0.00000 0.00000 1.93583 A2 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A3 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A4 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A5 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A6 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A7 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A8 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A9 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A10 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A12 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A13 1.81621 0.00000 0.00000 0.00000 0.00000 1.81621 A14 1.81621 0.00000 0.00000 0.00000 0.00000 1.81621 D1 -2.39962 0.00000 0.00000 -0.00001 -0.00001 -2.39962 D2 1.75508 0.00000 0.00000 -0.00001 -0.00001 1.75507 D3 -0.31722 0.00000 0.00000 -0.00001 -0.00001 -0.31723 D4 2.39962 0.00000 0.00000 0.00001 0.00001 2.39962 D5 -1.75508 0.00000 0.00000 0.00001 0.00001 -1.75507 D6 0.31722 0.00000 0.00000 0.00001 0.00001 0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09281 0.00000 0.00000 0.00000 0.00000 -3.09281 D9 3.09281 0.00000 0.00000 0.00000 0.00000 3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19838 0.00000 0.00000 0.00000 0.00000 0.19838 D12 -2.98351 0.00000 0.00000 0.00000 0.00000 -2.98351 D13 -0.19838 0.00000 0.00000 0.00000 0.00000 -0.19838 D14 2.98351 0.00000 0.00000 0.00000 0.00000 2.98351 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-5.605476D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9148 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7754 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7754 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4457 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4457 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4135 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5585 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4698 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.919 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5585 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4698 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.919 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.061 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.061 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -137.4878 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 100.5584 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -18.1754 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 137.4878 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -100.5584 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 18.1754 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -177.2049 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2049 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.3663 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.9425 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -11.3663 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 170.9425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136897 0.000031 -0.093387 2 6 0 -0.981502 0.665030 -0.031610 3 6 0 -0.981466 -0.665082 -0.031609 4 1 0 1.949101 0.000053 0.638609 5 1 0 -1.774812 1.394373 -0.072290 6 1 0 -1.774737 -1.394467 -0.072288 7 1 0 1.534527 0.000041 -1.123235 8 8 0 0.313655 1.150959 0.098366 9 8 0 0.313717 -1.150942 0.098367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221183 0.000000 3 C 2.221183 1.330112 0.000000 4 H 1.093386 3.078931 3.078931 0.000000 5 H 3.228418 1.078395 2.207352 4.039434 0.000000 6 H 3.228418 2.207352 1.078395 4.039434 2.788840 7 H 1.103946 2.822101 2.822101 1.809963 3.741706 8 O 1.427982 1.389407 2.234332 2.071504 2.109518 9 O 1.427982 2.234332 1.389407 2.071504 3.296923 6 7 8 9 6 H 0.000000 7 H 3.741706 0.000000 8 O 3.296923 2.075439 0.000000 9 O 2.109518 2.075439 2.301901 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 1.136966 0.000000 0.093759 2 6 0 -0.981402 -0.665056 0.031534 3 6 0 -0.981402 0.665056 0.031534 4 1 0 1.949324 0.000000 -0.638066 5 1 0 -1.774701 -1.394420 0.072047 6 1 0 -1.774701 1.394420 0.072047 7 1 0 1.534378 0.000000 1.123691 8 8 0 0.313796 -1.150950 -0.098168 9 8 0 0.313795 1.150950 -0.098168 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520282 8.5605877 4.5431235 ********************************************************************** 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 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11924 0.13057 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16679 0.19471 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80966 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03436 1.05748 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28711 1.39390 1.44130 1.45434 Alpha virt. eigenvalues -- 1.51821 1.57130 1.68539 1.71643 1.86118 Alpha virt. eigenvalues -- 1.91131 1.93716 1.97943 1.99317 2.06407 Alpha virt. eigenvalues -- 2.14243 2.18735 2.24270 2.26747 2.37797 Alpha virt. eigenvalues -- 2.42048 2.52265 2.55134 2.68954 2.71581 Alpha virt. eigenvalues -- 2.72856 2.86865 2.90452 3.10264 3.91135 Alpha virt. eigenvalues -- 4.02924 4.14598 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00002 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00001 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00001 0.00000 0.00000 0.00029 9 3PZ 0.00000 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00000 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70180 0.70216 17 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 18 2PX -0.00029 0.00020 0.00006 0.00078 0.00077 19 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 20 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 21 3S 0.00175 -0.00118 0.00055 -0.00468 -0.01147 22 3PX 0.00161 -0.00044 0.00114 -0.00018 0.00014 23 3PY -0.00015 0.00051 0.00080 0.00011 -0.00280 24 3PZ -0.00015 0.00009 0.00001 -0.00005 0.00001 25 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 26 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 28 4XY 0.00004 -0.00010 0.00002 -0.00002 0.00004 29 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70183 -0.70213 32 2S 0.00017 0.00023 -0.00034 0.03426 -0.03497 33 2PX 0.00030 0.00020 0.00006 0.00078 -0.00077 34 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 35 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S -0.00176 -0.00116 0.00055 -0.00468 0.01147 37 3PX -0.00162 -0.00042 0.00114 -0.00018 -0.00014 38 3PY -0.00015 -0.00050 -0.00080 -0.00011 -0.00280 39 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 40 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 43 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 44 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 45 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 46 4 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 47 2S 0.00000 0.00014 0.00236 0.00035 0.00000 48 5 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 49 2S 0.00027 0.00011 0.00066 0.00115 0.00120 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 52 7 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 53 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S -0.69732 0.70658 -0.00007 0.00004 -0.00005 55 2S -0.01806 0.01842 0.00000 0.00043 0.00011 56 2PX 0.00022 -0.00020 -0.00010 0.00003 0.00003 57 2PY -0.00064 0.00062 0.00001 0.00007 -0.00003 58 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 59 3S -0.00930 0.00895 0.00124 -0.00178 0.00048 60 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 61 3PY -0.00024 0.00032 -0.00046 -0.00099 -0.00019 62 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 63 4XX 0.00576 -0.00582 -0.00023 -0.00019 -0.00051 64 4YY 0.00576 -0.00587 -0.00054 0.00014 -0.00013 65 4ZZ 0.00574 -0.00575 0.00010 0.00040 0.00020 66 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 67 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 68 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 69 9 O 1S 0.70656 0.69733 -0.00007 0.00004 0.00005 70 2S 0.01830 0.01818 0.00000 0.00043 -0.00011 71 2PX -0.00022 -0.00020 -0.00010 0.00003 -0.00003 72 2PY -0.00065 -0.00061 -0.00001 -0.00007 -0.00003 73 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 74 3S 0.00942 0.00882 0.00124 -0.00178 -0.00048 75 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 76 3PY -0.00025 -0.00032 0.00046 0.00099 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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 1.99194 2 2S 0.71049 3 2PX 0.67256 4 2PY 0.53052 5 2PZ 0.78001 6 3S 0.45825 7 3PX 0.18290 8 3PY 0.09874 9 3PZ 0.29804 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64301 21 3S 0.44912 22 3PX 0.11663 23 3PY 0.16229 24 3PZ 0.43844 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64301 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16229 39 3PZ 0.43844 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53975 47 2S 0.30149 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53982 53 2S 0.32558 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81762 57 2PY 0.96237 58 2PZ 1.13057 59 3S 1.00046 60 3PX 0.40389 61 3PY 0.56003 62 3PZ 0.68730 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81762 72 2PY 0.96237 73 2PZ 1.13057 74 3S 1.00046 75 3PX 0.40389 76 3PY 0.56003 77 3PZ 0.68730 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 4.655102 -0.060697 -0.060697 0.370647 0.006379 0.006379 2 C -0.060697 4.824597 0.629367 0.004576 0.372554 -0.041800 3 C -0.060697 0.629367 4.824597 0.004576 -0.041800 0.372554 4 H 0.370647 0.004576 0.004576 0.593398 -0.000197 -0.000197 5 H 0.006379 0.372554 -0.041800 -0.000197 0.529477 0.000924 6 H 0.006379 -0.041800 0.372554 -0.000197 0.000924 0.529477 7 H 0.352129 0.007490 0.007490 -0.067030 -0.000051 -0.000051 8 O 0.264416 0.249819 -0.046100 -0.032265 -0.034818 0.002674 9 O 0.264416 -0.046100 0.249819 -0.032265 0.002674 -0.034818 7 8 9 1 C 0.352129 0.264416 0.264416 2 C 0.007490 0.249819 -0.046100 3 C 0.007490 -0.046100 0.249819 4 H -0.067030 -0.032265 -0.032265 5 H -0.000051 -0.034818 0.002674 6 H -0.000051 0.002674 -0.034818 7 H 0.673680 -0.054130 -0.054130 8 O -0.054130 8.165787 -0.042688 9 O -0.054130 -0.042688 8.165788 Mulliken charges: 1 1 C 0.201927 2 C 0.060193 3 C 0.060193 4 H 0.158757 5 H 0.164858 6 H 0.164859 7 H 0.134604 8 O -0.472696 9 O -0.472696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495288 2 C 0.225052 3 C 0.225052 8 O -0.472696 9 O -0.472696 Electronic spatial extent (au): = 296.4312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3874 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0483 YY= -30.8550 ZZ= -29.5571 XY= 0.0000 XZ= -0.1001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7718 YY= -3.0349 ZZ= -1.7369 XY= 0.0000 XZ= -0.1001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1006 YYY= 0.0000 ZZZ= -0.8347 XYY= -6.3068 XXY= 0.0000 XXZ= -0.3976 XZZ= 3.2717 YZZ= 0.0000 YYZ= 0.3638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6571 YYYY= -155.0378 ZZZZ= -35.1740 XXXY= 0.0000 XXXZ= -3.0408 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1109 ZZZY= 0.0000 XXYY= -46.7620 XXZZ= -36.6561 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776639237417D+02 E-N=-9.803335354478D+02 KE= 2.647883883106D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026881 2 O -19.176760 29.027150 3 O -10.292831 15.888546 4 O -10.235173 15.873854 5 O -10.234272 15.887496 6 O -1.109326 2.289678 7 O -1.013655 2.786232 8 O -0.769479 1.767350 9 O -0.650072 1.926326 10 O -0.613121 1.765195 11 O -0.539380 1.341808 12 O -0.505173 1.277447 13 O -0.452069 1.631033 14 O -0.441426 1.749871 15 O -0.388719 2.034606 16 O -0.367142 2.412018 17 O -0.352464 1.370615 18 O -0.337701 2.362258 19 O -0.195931 1.975830 20 V 0.037952 1.654333 21 V 0.115623 1.811106 22 V 0.119244 1.063076 23 V 0.130573 1.303140 24 V 0.141135 1.851299 25 V 0.166525 1.457523 26 V 0.166786 1.208659 27 V 0.194708 2.514494 28 V 0.324176 1.770230 29 V 0.391477 2.409939 30 V 0.482858 1.804255 31 V 0.518159 2.099147 32 V 0.533216 2.401039 33 V 0.545190 2.660788 34 V 0.580448 1.856001 35 V 0.604319 2.568113 36 V 0.622943 2.167951 37 V 0.668658 2.012145 38 V 0.729478 2.130093 39 V 0.809663 2.682974 40 V 0.827846 2.796737 41 V 0.832538 2.634022 42 V 0.868419 2.432643 43 V 0.898915 2.691922 44 V 0.960081 3.301828 45 V 1.007018 2.498175 46 V 1.034361 2.498184 47 V 1.057475 3.079575 48 V 1.059630 2.787273 49 V 1.153645 2.738171 50 V 1.213439 2.662268 51 V 1.287105 3.091228 52 V 1.393901 2.491823 53 V 1.441296 2.704960 54 V 1.454342 2.736787 55 V 1.518214 2.852339 56 V 1.571295 2.712082 57 V 1.685386 2.815822 58 V 1.716428 2.747203 59 V 1.861181 3.319057 60 V 1.911315 3.618625 61 V 1.937158 3.620983 62 V 1.979432 3.840359 63 V 1.993171 3.554350 64 V 2.064070 3.604969 65 V 2.142431 3.557286 66 V 2.187351 3.889382 67 V 2.242697 3.531707 68 V 2.267465 3.591187 69 V 2.377972 3.637095 70 V 2.420481 3.728343 71 V 2.522654 3.775890 72 V 2.551337 4.350546 73 V 2.689538 4.423482 74 V 2.715811 4.283994 75 V 2.728556 4.876724 76 V 2.868651 4.609024 77 V 2.904525 4.699973 78 V 3.102635 4.777142 79 V 3.911347 10.626534 80 V 4.029240 11.035333 81 V 4.145976 10.298882 82 V 4.293937 10.139456 83 V 4.337299 10.004329 Total kinetic energy from orbitals= 2.647883883106D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C3H4O2|VL915|21-Fe b-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.13689693 07,0.0000307637,-0.0933868639|C,-0.9815019586,0.6650296932,-0.03160956 18|C,-0.9814663057,-0.6650818423,-0.0316088304|H,1.949100733,0.0000529 486,0.638608782|H,-1.7748115259,1.3943726073,-0.0722898161|H,-1.774736 6961,-1.3944674389,-0.0722882364|H,1.5345266515,0.0000408165,-1.123234 9108|O,0.3136551895,1.150959013,0.098365566|O,0.3137169815,-1.15094155 52,0.0983668715||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104792|RM SD=5.973e-009|RMSF=3.674e-007|Dipole=-0.2339459,-0.000006,-0.1524719|Q uadrupole=3.5477089,-2.2563738,-1.2913351,0.0001557,0.0754725,0.000002 6|PG=C01 [X(C3H4O2)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 15:27:13 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\other\other B3Lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1368969307,0.0000307637,-0.0933868639 C,0,-0.9815019586,0.6650296932,-0.0316095618 C,0,-0.9814663057,-0.6650818423,-0.0316088304 H,0,1.949100733,0.0000529486,0.638608782 H,0,-1.7748115259,1.3943726073,-0.0722898161 H,0,-1.7747366961,-1.3944674389,-0.0722882364 H,0,1.5345266515,0.0000408165,-1.1232349108 O,0,0.3136551895,1.150959013,0.098365566 O,0,0.3137169815,-1.1509415552,0.0983668715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1039 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9148 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7754 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7754 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4457 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4457 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4135 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5585 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4698 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.919 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5585 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4698 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 116.919 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.061 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.061 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -137.4878 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 100.5584 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -18.1754 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 137.4878 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -100.5584 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 18.1754 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -177.2049 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 177.2049 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 11.3663 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -170.9425 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) -11.3663 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) 170.9425 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 1.136897 0.000031 -0.093387 2 6 0 -0.981502 0.665030 -0.031610 3 6 0 -0.981466 -0.665082 -0.031609 4 1 0 1.949101 0.000053 0.638609 5 1 0 -1.774812 1.394373 -0.072290 6 1 0 -1.774737 -1.394467 -0.072288 7 1 0 1.534527 0.000041 -1.123235 8 8 0 0.313655 1.150959 0.098366 9 8 0 0.313717 -1.150942 0.098367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221183 0.000000 3 C 2.221183 1.330112 0.000000 4 H 1.093386 3.078931 3.078931 0.000000 5 H 3.228418 1.078395 2.207352 4.039434 0.000000 6 H 3.228418 2.207352 1.078395 4.039434 2.788840 7 H 1.103946 2.822101 2.822101 1.809963 3.741706 8 O 1.427982 1.389407 2.234332 2.071504 2.109518 9 O 1.427982 2.234332 1.389407 2.071504 3.296923 6 7 8 9 6 H 0.000000 7 H 3.741706 0.000000 8 O 3.296923 2.075439 0.000000 9 O 2.109518 2.075439 2.301901 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 1.136966 0.000000 0.093759 2 6 0 -0.981402 -0.665056 0.031534 3 6 0 -0.981402 0.665056 0.031534 4 1 0 1.949324 0.000000 -0.638066 5 1 0 -1.774701 -1.394420 0.072047 6 1 0 -1.774701 1.394420 0.072047 7 1 0 1.534378 0.000000 1.123691 8 8 0 0.313796 -1.150950 -0.098168 9 8 0 0.313795 1.150950 -0.098168 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520282 8.5605877 4.5431235 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148554190775 0.000000031298 0.177178478801 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 2.148554190775 0.000000031298 0.177178478801 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 2.148554190775 0.000000031298 0.177178478801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148554190775 0.000000031298 0.177178478801 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854581063598 -1.256773364690 0.059591477299 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854581063598 -1.256773364690 0.059591477299 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854581063598 -1.256773364690 0.059591477299 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854581063598 -1.256773364690 0.059591477299 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854581254265 1.256773164449 0.059591516187 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 -1.854581254265 1.256773164449 0.059591516187 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 -1.854581254265 1.256773164449 0.059591516187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854581254265 1.256773164449 0.059591516187 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.683688585924 0.000000146830 -1.205769152752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.683688585924 0.000000146830 -1.205769152752 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353698012238 -2.635072069467 0.136149133795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353698012238 -2.635072069467 0.136149133795 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.353698267450 2.635071848051 0.136149128092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.353698267450 2.635071848051 0.136149128092 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.899555085411 0.000000131959 2.123467646275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.899555085411 0.000000131959 2.123467646275 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592987664834 -2.174980770578 -0.185510345427 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 O8 Shell 22 SP 3 bf 55 - 58 0.592987664834 -2.174980770578 -0.185510345427 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 O8 Shell 23 SP 1 bf 59 - 62 0.592987664834 -2.174980770578 -0.185510345427 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592987664834 -2.174980770578 -0.185510345427 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592987506526 2.174980890114 -0.185510353215 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 0.592987506526 2.174980890114 -0.185510353215 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 0.592987506526 2.174980890114 -0.185510353215 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592987506526 2.174980890114 -0.185510353215 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 177.6639237417 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\other\other B3Lyp.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=7023140. 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) = -267.110479152 A.U. after 1 cycles NFock= 1 Conv=0.31D-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. 18 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= 3.51D-13 9.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.43D-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 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11924 0.13057 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16679 0.19471 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80966 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03436 1.05748 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28711 1.39390 1.44130 1.45434 Alpha virt. eigenvalues -- 1.51821 1.57130 1.68539 1.71643 1.86118 Alpha virt. eigenvalues -- 1.91131 1.93716 1.97943 1.99317 2.06407 Alpha virt. eigenvalues -- 2.14243 2.18735 2.24270 2.26747 2.37797 Alpha virt. eigenvalues -- 2.42048 2.52265 2.55134 2.68954 2.71581 Alpha virt. eigenvalues -- 2.72856 2.86865 2.90452 3.10264 3.91135 Alpha virt. eigenvalues -- 4.02924 4.14598 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY -0.00042 0.00001 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00006 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00002 0.00076 0.00058 -0.00191 0.00000 8 3PY 0.00119 -0.00003 0.00000 0.00000 -0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 0.00000 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70185 -0.70211 17 2S 0.00017 0.00022 -0.00034 0.03427 -0.03497 18 2PX 0.00030 0.00020 0.00006 0.00078 -0.00077 19 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00178 -0.00113 0.00055 -0.00469 0.01147 22 3PX -0.00162 -0.00039 0.00114 -0.00018 -0.00014 23 3PY 0.00016 0.00050 0.00080 0.00011 0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 28 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70178 0.70218 32 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 33 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 34 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 36 3S 0.00173 -0.00121 0.00055 -0.00468 -0.01147 37 3PX 0.00161 -0.00046 0.00114 -0.00018 0.00014 38 3PY 0.00014 -0.00051 -0.00080 -0.00011 0.00280 39 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 41 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 43 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 45 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 46 4 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 47 2S 0.00000 0.00014 0.00236 0.00035 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 50 6 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 51 2S 0.00027 0.00011 0.00066 0.00115 0.00121 52 7 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 53 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S 0.71697 0.68663 -0.00007 0.00004 0.00005 55 2S 0.01857 0.01790 0.00000 0.00043 -0.00011 56 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00003 57 2PY 0.00066 0.00060 0.00001 0.00007 0.00003 58 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 59 3S 0.00955 0.00868 0.00124 -0.00178 -0.00048 60 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 61 3PY 0.00025 0.00031 -0.00046 -0.00099 0.00019 62 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 63 4XX -0.00592 -0.00565 -0.00023 -0.00019 0.00051 64 4YY -0.00592 -0.00571 -0.00054 0.00014 0.00013 65 4ZZ -0.00590 -0.00559 0.00010 0.00040 -0.00019 66 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 67 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 68 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 69 9 O 1S -0.68661 0.71699 -0.00007 0.00004 -0.00005 70 2S -0.01778 0.01869 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 -0.00917 0.00909 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 0.00567 -0.00590 -0.00023 -0.00019 -0.00051 79 4YY 0.00567 -0.00596 -0.00054 0.00014 -0.00013 80 4ZZ 0.00565 -0.00584 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 -1.01365 -0.76948 -0.65007 -0.61312 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15888 0.00000 -0.23778 0.26936 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08640 0.00000 4 2PY 0.00000 -0.12691 0.00000 0.00000 -0.21808 5 2PZ -0.01566 0.00000 0.01362 0.02183 0.00000 6 3S 0.02884 0.00000 -0.16663 0.25460 0.00000 7 3PX 0.01161 0.00000 -0.01385 0.03059 0.00000 8 3PY 0.00000 -0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00605 0.00000 -0.00129 0.01578 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 0.02446 0.00000 0.00000 0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 0.00690 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06783 0.09895 17 2S 0.10884 0.08521 0.26497 0.13719 -0.20541 18 2PX 0.07564 0.07491 -0.00343 -0.11508 0.00284 19 2PY 0.00969 -0.04793 0.08113 0.16433 0.14875 20 2PZ -0.00606 -0.00653 -0.00351 0.01956 0.00551 21 3S 0.03816 -0.01287 0.17511 0.10886 -0.17889 22 3PX -0.00536 -0.03691 -0.01209 -0.03221 0.02018 23 3PY -0.00230 -0.02735 0.00854 0.02791 0.03955 24 3PZ 0.00109 0.00275 0.00093 0.00667 -0.00049 25 4XX 0.01170 0.01443 -0.00542 -0.01369 -0.00550 26 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 28 4XY -0.00253 -0.00746 0.00279 0.01215 -0.00198 29 4XZ -0.00172 -0.00202 -0.00111 0.00266 0.00224 30 4YZ 0.00059 0.00085 0.00018 -0.00064 -0.00082 31 3 C 1S -0.05891 0.04450 -0.13165 -0.06783 -0.09895 32 2S 0.10884 -0.08521 0.26497 0.13719 0.20541 33 2PX 0.07564 -0.07491 -0.00343 -0.11508 -0.00284 34 2PY -0.00969 -0.04793 -0.08113 -0.16433 0.14875 35 2PZ -0.00606 0.00653 -0.00351 0.01956 -0.00551 36 3S 0.03816 0.01287 0.17511 0.10886 0.17889 37 3PX -0.00536 0.03691 -0.01209 -0.03221 -0.02018 38 3PY 0.00230 -0.02735 -0.00854 -0.02791 0.03955 39 3PZ 0.00109 -0.00275 0.00093 0.00667 0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01369 0.00550 41 4YY -0.00128 0.00833 0.00771 0.00668 -0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 43 4XY 0.00253 -0.00746 -0.00279 -0.01215 -0.00198 44 4XZ -0.00172 0.00202 -0.00111 0.00266 -0.00224 45 4YZ -0.00059 0.00085 -0.00018 0.00064 -0.00082 46 4 H 1S 0.02422 0.00000 -0.07769 0.11915 0.00000 47 2S 0.00245 0.00000 -0.01670 0.03985 0.00000 48 5 H 1S 0.01197 0.01358 0.07131 0.04544 -0.12899 49 2S -0.00529 -0.01473 0.01203 0.01172 -0.05316 50 6 H 1S 0.01197 -0.01358 0.07131 0.04544 0.12899 51 2S -0.00529 0.01473 0.01203 0.01172 0.05316 52 7 H 1S 0.02495 0.00000 -0.06699 0.11631 0.00000 53 2S -0.00167 0.00000 -0.01242 0.03108 0.00000 54 8 O 1S -0.13024 -0.15216 0.02056 0.07081 -0.02781 55 2S 0.28296 0.33477 -0.04955 -0.16679 0.06556 56 2PX -0.02428 -0.03384 -0.15633 0.11048 0.25312 57 2PY 0.08772 0.06199 -0.03181 0.08970 0.05712 58 2PZ 0.01462 0.01590 -0.00376 0.01784 0.00517 59 3S 0.28213 0.35684 -0.05032 -0.21265 0.08218 60 3PX -0.00836 -0.02416 -0.07409 0.04203 0.12092 61 3PY 0.05240 0.03823 -0.01263 0.05058 0.02369 62 3PZ 0.00752 0.00900 -0.00103 0.00866 0.00153 63 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 64 4YY 0.00784 -0.00003 -0.00574 0.01011 0.00423 65 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 66 4XY 0.00045 -0.00172 -0.01558 0.00323 0.01033 67 4XZ -0.00036 -0.00078 -0.00264 0.00075 0.00300 68 4YZ 0.00308 0.00234 -0.00086 0.00283 0.00084 69 9 O 1S -0.13024 0.15216 0.02056 0.07081 0.02781 70 2S 0.28295 -0.33477 -0.04955 -0.16679 -0.06556 71 2PX -0.02428 0.03384 -0.15633 0.11048 -0.25312 72 2PY -0.08772 0.06199 0.03181 -0.08970 0.05712 73 2PZ 0.01462 -0.01590 -0.00376 0.01784 -0.00517 74 3S 0.28213 -0.35684 -0.05032 -0.21265 -0.08218 75 3PX -0.00836 0.02416 -0.07409 0.04203 -0.12092 76 3PY -0.05240 0.03823 0.01263 -0.05058 0.02369 77 3PZ 0.00752 -0.00900 -0.00103 0.00866 -0.00153 78 4XX 0.00331 -0.00485 0.00584 -0.00031 0.00922 79 4YY 0.00784 0.00003 -0.00574 0.01011 -0.00423 80 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 81 4XY -0.00045 -0.00172 0.01558 -0.00323 0.01033 82 4XZ -0.00036 0.00078 -0.00264 0.00075 -0.00300 83 4YZ -0.00308 0.00234 0.00086 -0.00283 0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38872 1 1 C 1S 0.01371 -0.00991 0.00000 -0.02616 0.04127 2 2S -0.02986 0.01882 0.00000 0.05364 -0.10339 3 2PX -0.21843 -0.02064 0.00000 0.31800 0.16307 4 2PY 0.00000 0.00000 -0.21552 0.00000 0.00000 5 2PZ -0.00325 0.37799 0.00000 -0.00295 0.05741 6 3S -0.04732 0.03462 0.00000 0.07001 -0.11122 7 3PX -0.07518 -0.01866 0.00000 0.12323 0.06825 8 3PY 0.00000 0.00000 -0.09765 0.00000 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2PX -0.00011 -0.00200 0.00000 0.00011 -0.00014 72 2PY -0.00004 -0.00111 0.00000 0.00015 -0.00001 73 2PZ -0.00006 -0.00176 0.00000 0.00000 0.00000 74 3S -0.00200 -0.00490 0.00001 0.00003 -0.00257 75 3PX -0.00198 -0.00509 0.00003 0.00093 -0.00231 76 3PY -0.00049 -0.00318 0.00003 0.00135 -0.00017 77 3PZ -0.00158 -0.00751 0.00000 -0.00001 -0.00007 78 4XX 0.00009 0.00058 0.00000 -0.00001 0.00011 79 4YY 0.00000 -0.00024 0.00000 0.00003 0.00000 80 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 81 4XY 0.00003 -0.00002 0.00000 0.00000 0.00002 82 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11909 52 7 H 1S 0.00000 0.22358 53 2S -0.00005 0.12287 0.20437 54 8 O 1S 0.00000 0.00000 0.00001 2.07554 55 2S 0.00003 -0.00004 -0.00033 -0.04170 0.50670 56 2PX 0.00011 -0.00006 -0.00116 0.00000 0.00000 57 2PY 0.00015 -0.00003 -0.00103 0.00000 0.00000 58 2PZ 0.00000 -0.00020 -0.00634 0.00000 0.00000 59 3S 0.00003 -0.00156 -0.00155 -0.04052 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0.00012 0.00001 0.00006 0.00000 0.00000 81 4XY 0.00007 0.00001 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53914 57 2PY 0.00000 0.66469 58 2PZ 0.00000 0.00000 0.82412 59 3S 0.00000 0.00000 0.00000 0.73076 60 3PX 0.14001 0.00000 0.00000 0.00000 0.14728 61 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29538 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27081 62 3PZ 0.00000 0.42627 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00579 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07554 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50670 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44883 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 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 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.00000 0.66469 73 2PZ 0.00000 0.00000 0.82412 74 3S 0.00000 0.00000 0.00000 0.73076 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14728 76 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29538 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 0.27081 77 3PZ 0.00000 0.42627 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 1.99194 2 2S 0.71049 3 2PX 0.67256 4 2PY 0.53052 5 2PZ 0.78001 6 3S 0.45825 7 3PX 0.18290 8 3PY 0.09874 9 3PZ 0.29804 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64301 21 3S 0.44912 22 3PX 0.11663 23 3PY 0.16229 24 3PZ 0.43844 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64301 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16229 39 3PZ 0.43844 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53975 47 2S 0.30149 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53982 53 2S 0.32558 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81762 57 2PY 0.96237 58 2PZ 1.13057 59 3S 1.00046 60 3PX 0.40389 61 3PY 0.56003 62 3PZ 0.68730 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81762 72 2PY 0.96237 73 2PZ 1.13057 74 3S 1.00046 75 3PX 0.40389 76 3PY 0.56003 77 3PZ 0.68730 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 4.655102 -0.060697 -0.060697 0.370647 0.006379 0.006379 2 C -0.060697 4.824597 0.629367 0.004576 0.372554 -0.041800 3 C -0.060697 0.629367 4.824597 0.004576 -0.041800 0.372554 4 H 0.370647 0.004576 0.004576 0.593398 -0.000197 -0.000197 5 H 0.006379 0.372554 -0.041800 -0.000197 0.529477 0.000924 6 H 0.006379 -0.041800 0.372554 -0.000197 0.000924 0.529477 7 H 0.352129 0.007490 0.007490 -0.067030 -0.000051 -0.000051 8 O 0.264416 0.249819 -0.046100 -0.032265 -0.034818 0.002674 9 O 0.264416 -0.046100 0.249819 -0.032265 0.002674 -0.034818 7 8 9 1 C 0.352129 0.264416 0.264416 2 C 0.007490 0.249819 -0.046100 3 C 0.007490 -0.046100 0.249819 4 H -0.067030 -0.032265 -0.032265 5 H -0.000051 -0.034818 0.002674 6 H -0.000051 0.002674 -0.034818 7 H 0.673680 -0.054130 -0.054130 8 O -0.054130 8.165788 -0.042688 9 O -0.054130 -0.042688 8.165787 Mulliken charges: 1 1 C 0.201927 2 C 0.060193 3 C 0.060194 4 H 0.158757 5 H 0.164858 6 H 0.164858 7 H 0.134604 8 O -0.472696 9 O -0.472696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495288 2 C 0.225052 3 C 0.225052 8 O -0.472696 9 O -0.472696 APT charges: 1 1 C 0.770044 2 C 0.237572 3 C 0.237573 4 H -0.046135 5 H 0.082463 6 H 0.082463 7 H -0.097171 8 O -0.633405 9 O -0.633405 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626738 2 C 0.320036 3 C 0.320036 8 O -0.633405 9 O -0.633405 Electronic spatial extent (au): = 296.4312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3874 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0483 YY= -30.8551 ZZ= -29.5571 XY= 0.0000 XZ= -0.1001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7718 YY= -3.0349 ZZ= -1.7369 XY= 0.0000 XZ= -0.1001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1006 YYY= 0.0000 ZZZ= -0.8347 XYY= -6.3068 XXY= 0.0000 XXZ= -0.3976 XZZ= 3.2717 YZZ= 0.0000 YYZ= 0.3638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6571 YYYY= -155.0378 ZZZZ= -35.1740 XXXY= 0.0000 XXXZ= -3.0408 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1109 ZZZY= 0.0000 XXYY= -46.7620 XXZZ= -36.6561 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776639237417D+02 E-N=-9.803335338336D+02 KE= 2.647883877589D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026881 2 O -19.176760 29.027150 3 O -10.292831 15.888546 4 O -10.235173 15.873854 5 O -10.234272 15.887496 6 O -1.109326 2.289678 7 O -1.013655 2.786232 8 O -0.769479 1.767350 9 O -0.650072 1.926326 10 O -0.613121 1.765195 11 O -0.539380 1.341808 12 O -0.505173 1.277447 13 O -0.452068 1.631033 14 O -0.441426 1.749871 15 O -0.388719 2.034606 16 O -0.367142 2.412018 17 O -0.352464 1.370615 18 O -0.337700 2.362258 19 O -0.195931 1.975830 20 V 0.037952 1.654332 21 V 0.115623 1.811106 22 V 0.119244 1.063076 23 V 0.130573 1.303140 24 V 0.141135 1.851300 25 V 0.166525 1.457522 26 V 0.166786 1.208659 27 V 0.194708 2.514494 28 V 0.324176 1.770230 29 V 0.391477 2.409939 30 V 0.482858 1.804255 31 V 0.518159 2.099148 32 V 0.533216 2.401039 33 V 0.545190 2.660788 34 V 0.580448 1.856002 35 V 0.604319 2.568113 36 V 0.622943 2.167951 37 V 0.668658 2.012145 38 V 0.729478 2.130093 39 V 0.809663 2.682974 40 V 0.827846 2.796737 41 V 0.832538 2.634022 42 V 0.868419 2.432643 43 V 0.898915 2.691922 44 V 0.960081 3.301828 45 V 1.007018 2.498175 46 V 1.034361 2.498184 47 V 1.057475 3.079575 48 V 1.059630 2.787273 49 V 1.153645 2.738171 50 V 1.213439 2.662268 51 V 1.287105 3.091228 52 V 1.393901 2.491823 53 V 1.441296 2.704960 54 V 1.454342 2.736787 55 V 1.518214 2.852339 56 V 1.571295 2.712082 57 V 1.685386 2.815822 58 V 1.716428 2.747203 59 V 1.861181 3.319057 60 V 1.911315 3.618625 61 V 1.937158 3.620983 62 V 1.979432 3.840359 63 V 1.993171 3.554350 64 V 2.064070 3.604970 65 V 2.142431 3.557286 66 V 2.187351 3.889382 67 V 2.242697 3.531707 68 V 2.267465 3.591187 69 V 2.377972 3.637095 70 V 2.420481 3.728343 71 V 2.522654 3.775890 72 V 2.551337 4.350546 73 V 2.689538 4.423481 74 V 2.715811 4.283994 75 V 2.728556 4.876724 76 V 2.868651 4.609024 77 V 2.904525 4.699973 78 V 3.102635 4.777142 79 V 3.911347 10.626534 80 V 4.029240 11.035333 81 V 4.145976 10.298882 82 V 4.293937 10.139456 83 V 4.337299 10.004329 Total kinetic energy from orbitals= 2.647883877589D+02 Exact polarizability: 40.131 0.000 37.496 0.077 0.000 22.090 Approx polarizability: 51.837 0.000 68.278 -0.489 0.000 30.556 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 --- -0.0008 -0.0006 -0.0003 2.0337 5.4652 6.3393 Low frequencies --- 152.4624 509.6788 715.4831 Diagonal vibrational polarizability: 4.9489084 3.8900860 16.6009775 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 -- 152.4624 509.6788 715.4831 Red. masses -- 2.6203 4.5514 1.4432 Frc consts -- 0.0359 0.6966 0.4353 IR Inten -- 11.2989 0.1347 44.2510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 -0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 0.25 0.00 0.54 0.00 0.03 0.00 0.04 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 -0.01 0.58 -0.02 -0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 -0.01 -0.58 -0.02 0.05 -0.69 7 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.06 0.00 -0.01 8 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.09 -0.02 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 -- 724.7224 780.2556 885.4637 Red. masses -- 3.6483 1.2719 8.1846 Frc consts -- 1.1290 0.4562 3.7808 IR Inten -- 13.0156 0.2015 15.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 0.01 -0.07 0.00 0.01 -0.11 0.19 0.33 0.00 3 6 -0.11 -0.01 -0.07 0.00 0.01 0.11 -0.19 0.33 0.00 4 1 0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 5 1 0.13 -0.22 0.53 0.06 -0.01 0.70 0.20 0.34 -0.16 6 1 0.13 0.22 0.53 -0.06 -0.01 -0.70 -0.20 0.34 0.16 7 1 0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 8 0.01 0.26 0.00 0.01 0.00 -0.01 0.28 -0.18 0.00 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 -- 943.9713 1008.9073 1023.8451 Red. masses -- 3.4669 4.6328 5.4012 Frc consts -- 1.8202 2.7784 3.3359 IR Inten -- 90.8837 15.8140 15.8582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 0.12 2 6 -0.05 0.03 0.02 0.32 0.03 0.01 -0.22 0.00 0.02 3 6 0.05 0.03 -0.02 -0.32 0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 0.05 5 1 -0.33 0.32 0.10 0.50 -0.16 0.01 -0.32 0.08 -0.01 6 1 0.33 0.32 -0.10 -0.50 -0.16 -0.01 -0.32 -0.08 -0.01 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 0.08 8 8 -0.02 -0.19 -0.04 -0.19 -0.05 0.00 -0.01 -0.17 -0.07 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 -- 1121.0469 1167.2027 1205.5252 Red. masses -- 1.7687 1.5617 2.3232 Frc consts -- 1.3096 1.2535 1.9892 IR Inten -- 34.1672 14.4651 171.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 3 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 4 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 5 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 6 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 7 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 8 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 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 -- 1220.6312 1315.5619 1466.7365 Red. masses -- 1.0788 1.2805 1.3628 Frc consts -- 0.9470 1.3057 1.7274 IR Inten -- 0.7428 2.4722 8.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 3 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 4 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 5 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 6 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 9 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4383 1702.6727 2973.7960 Red. masses -- 1.1056 5.8154 1.0725 Frc consts -- 1.6004 9.9333 5.5880 IR Inten -- 7.2760 29.6382 125.8460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 -0.07 0.46 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.07 -0.46 0.01 0.00 0.00 0.00 4 1 0.45 0.00 0.54 -0.07 0.00 -0.03 0.11 0.00 -0.13 5 1 0.01 0.00 0.00 0.52 -0.04 -0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.52 0.04 -0.05 0.00 0.00 0.00 7 1 0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 0.92 8 8 -0.01 -0.01 0.00 0.03 -0.04 -0.01 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 -- 3115.2557 3300.8639 3326.2290 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2763 6.9879 7.2552 IR Inten -- 50.3097 1.4525 1.6056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 4 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 7 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 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 -- 201.60138 210.81978 397.24678 X 0.00000 0.99999 0.00425 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41084 0.21804 Rotational constants (GHZ): 8.95203 8.56059 4.54312 Zero-point vibrational energy 180802.1 (Joules/Mol) 43.21274 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.36 733.31 1029.42 1042.71 1122.61 (Kelvin) 1273.98 1358.16 1451.59 1473.08 1612.93 1679.34 1734.48 1756.21 1892.80 2110.30 2255.19 2449.76 4278.62 4482.15 4749.20 4785.70 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.820 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 4.742 Vibration 1 0.619 1.900 2.641 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571908D-19 -19.242674 -44.307894 Total V=0 0.270673D+13 12.432445 28.626762 Vib (Bot) 0.511802D-31 -31.290898 -72.049955 Vib (Bot) 1 0.132901D+01 0.123528 0.284433 Vib (Bot) 2 0.319684D+00 -0.495279 -1.140423 Vib (V=0) 0.242226D+01 0.384220 0.884700 Vib (V=0) 1 0.191995D+01 0.283290 0.652300 Vib (V=0) 2 0.109346D+01 0.038804 0.089349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465135D+05 4.667579 10.747498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000452 -0.000000068 0.000000135 2 6 0.000000241 -0.000000290 0.000000011 3 6 0.000000351 0.000000208 0.000000029 4 1 0.000000144 0.000000009 0.000000104 5 1 -0.000000937 0.000000731 -0.000000059 6 1 -0.000000921 -0.000000692 -0.000000059 7 1 -0.000000022 0.000000012 -0.000000258 8 8 0.000000391 0.000000164 0.000000057 9 8 0.000000303 -0.000000074 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000937 RMS 0.000000368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001187 RMS 0.000000335 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 --- 0.00280 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26509 0.26676 0.29228 0.32175 Eigenvalues --- 0.34980 0.37904 0.38483 0.38966 0.42465 Eigenvalues --- 0.58840 Angle between quadratic step and forces= 69.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R2 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 R3 2.69849 0.00000 0.00000 0.00000 0.00000 2.69849 R4 2.69849 0.00000 0.00000 0.00000 0.00000 2.69849 R5 2.51355 0.00000 0.00000 0.00000 0.00000 2.51355 R6 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R8 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 A1 1.93583 0.00000 0.00000 0.00000 0.00000 1.93583 A2 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A3 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A4 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A5 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A6 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A7 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A8 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A9 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A10 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A12 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A13 1.81621 0.00000 0.00000 0.00000 0.00000 1.81621 A14 1.81621 0.00000 0.00000 0.00000 0.00000 1.81621 D1 -2.39962 0.00000 0.00000 -0.00001 -0.00001 -2.39962 D2 1.75508 0.00000 0.00000 -0.00001 -0.00001 1.75507 D3 -0.31722 0.00000 0.00000 0.00000 0.00000 -0.31723 D4 2.39962 0.00000 0.00000 0.00000 0.00000 2.39962 D5 -1.75508 0.00000 0.00000 0.00001 0.00001 -1.75507 D6 0.31722 0.00000 0.00000 0.00000 0.00000 0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09281 0.00000 0.00000 0.00000 0.00000 -3.09281 D9 3.09281 0.00000 0.00000 0.00000 0.00000 3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19838 0.00000 0.00000 0.00000 0.00000 0.19838 D12 -2.98351 0.00000 0.00000 0.00000 0.00000 -2.98351 D13 -0.19838 0.00000 0.00000 0.00000 0.00000 -0.19838 D14 2.98351 0.00000 0.00000 0.00000 0.00000 2.98351 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-5.503580D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9148 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7754 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7754 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4457 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4457 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4135 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5585 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4698 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.919 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5585 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4698 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.919 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.061 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.061 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -137.4878 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 100.5584 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -18.1754 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 137.4878 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -100.5584 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 18.1754 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -177.2049 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2049 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.3663 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.9425 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -11.3663 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 170.9425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C3H4O2|VL915|21-Fe b-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.1368969307,0.0000307637,-0.0933 868639|C,-0.9815019586,0.6650296932,-0.0316095618|C,-0.9814663057,-0.6 650818423,-0.0316088304|H,1.949100733,0.0000529486,0.638608782|H,-1.77 48115259,1.3943726073,-0.0722898161|H,-1.7747366961,-1.3944674389,-0.0 722882364|H,1.5345266515,0.0000408165,-1.1232349108|O,0.3136551895,1.1 50959013,0.098365566|O,0.3137169815,-1.1509415552,0.0983668715||Versio n=EM64W-G09RevD.01|State=1-A|HF=-267.1104792|RMSD=3.098e-009|RMSF=3.68 4e-007|ZeroPoint=0.0688639|Thermal=0.0731143|Dipole=-0.233946,-0.00000 7,-0.1524722|DipoleDeriv=1.0447285,0.0000136,-0.1422564,0.0000137,0.53 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 15:28:15 2018.