Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3512. 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 09-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\ethene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -2.88622 1.23113 0.53203 H -3.05286 0.8521 1.51868 H -2.23482 2.06718 0.38502 C -3.49733 0.65592 -0.53203 H -3.33069 1.03495 -1.51868 H -4.14872 -0.18012 -0.38502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886215 1.231127 0.532034 2 1 0 -3.052861 0.852100 1.518679 3 1 0 -2.234825 2.067176 0.385022 4 6 0 -3.497334 0.655924 -0.532034 5 1 0 -3.330688 1.034951 -1.518679 6 1 0 -4.148725 -0.180124 -0.385022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.677600 0.000000 2 1 0 -0.924521 -1.216266 0.000000 3 1 0 0.927705 -1.210764 0.000000 4 6 0 0.000000 0.677600 0.000000 5 1 0 0.924521 1.216266 0.000000 6 1 0 -0.927705 1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648693 29.8053186 24.7569805 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 0.000000000000 -1.280478425271 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 0.000000000000 -1.280478425271 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 -1.280478425271 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 -1.747091157301 -2.298410017490 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 -1.747091157301 -2.298410017490 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 1.753108202634 -2.288011909449 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 1.753108202634 -2.288011909449 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 0.000000000000 1.280478425271 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 0.000000000000 1.280478425271 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 0.000000000000 1.280478425271 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 1.747091157301 2.298410017490 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 1.747091157301 2.298410017490 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 13 S 2 bf 25 - 25 -1.753108202634 2.288011909449 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 14 S 1 bf 26 - 26 -1.753108202634 2.288011909449 0.000000000000 0.1831915800D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of BG symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of BU symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3121054460 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 1.71D-02 NBF= 11 2 2 11 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 11 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=890553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -77.5985302489 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17045 -11.17036 -1.02773 -0.78970 -0.64985 Alpha occ. eigenvalues -- -0.57519 -0.51095 -0.36989 Alpha virt. eigenvalues -- 0.17733 0.29399 0.31929 0.34461 0.43495 Alpha virt. eigenvalues -- 0.52516 0.88490 0.93041 0.99707 1.07521 Alpha virt. eigenvalues -- 1.08837 1.12154 1.32652 1.36817 1.39393 Alpha virt. eigenvalues -- 1.66857 1.67162 1.95701 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -11.17045 -11.17036 -1.02773 -0.78970 -0.64985 1 1 C 1S 0.69792 0.69764 -0.16475 -0.12951 0.00001 2 2S 0.07058 0.06557 0.17930 0.13395 -0.00002 3 2PX 0.00001 0.00000 0.00012 0.00015 0.27855 4 2PY 0.00161 -0.00142 0.09955 -0.13891 0.00034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.06508 -0.03159 0.37232 0.42074 0.00032 7 3PX -0.00004 -0.00004 0.00022 0.00020 0.19266 8 3PY -0.01474 0.00399 0.01756 -0.05943 0.00039 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00036 -0.00186 0.08105 0.13854 -0.14815 11 2S 0.00822 0.00968 0.00656 0.06691 -0.10703 12 3 H 1S -0.00035 -0.00185 0.08117 0.13825 0.14843 13 2S 0.00826 0.00972 0.00642 0.06662 0.10720 14 4 C 1S -0.69792 0.69764 -0.16475 0.12951 -0.00001 15 2S -0.07058 0.06557 0.17930 -0.13395 0.00002 16 2PX 0.00001 0.00000 -0.00012 0.00015 0.27855 17 2PY 0.00161 0.00142 -0.09955 -0.13891 0.00034 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.06508 -0.03159 0.37232 -0.42074 -0.00032 20 3PX -0.00004 0.00004 -0.00022 0.00020 0.19266 21 3PY -0.01474 -0.00399 -0.01756 -0.05943 0.00039 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.00036 -0.00186 0.08105 -0.13854 0.14815 24 2S -0.00822 0.00968 0.00656 -0.06691 0.10703 25 6 H 1S 0.00035 -0.00185 0.08117 -0.13825 -0.14843 26 2S -0.00826 0.00972 0.00642 -0.06662 -0.10720 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.57519 -0.51095 -0.36989 0.17733 0.29399 1 1 C 1S -0.00922 0.00024 0.00000 0.00000 -0.09190 2 2S 0.02012 -0.00039 0.00000 0.00000 0.03171 3 2PX 0.00193 0.26375 0.00000 0.00000 0.00043 4 2PY 0.36387 -0.00314 0.00000 0.00000 -0.12439 5 2PZ 0.00000 0.00000 0.31773 0.30493 0.00000 6 3S -0.01439 -0.00060 0.00000 0.00000 1.37808 7 3PX 0.00245 0.27205 0.00000 0.00000 0.00369 8 3PY 0.22926 -0.00194 0.00000 0.00000 -0.59731 9 3PZ 0.00000 0.00000 0.37954 0.73939 0.00000 10 2 H 1S -0.11896 -0.17778 0.00000 0.00000 -0.01985 11 2S -0.11288 -0.14931 0.00000 0.00000 -0.94617 12 3 H 1S -0.11564 0.17998 0.00000 0.00000 -0.02017 13 2S -0.11098 0.15186 0.00000 0.00000 -0.94893 14 4 C 1S -0.00922 0.00024 0.00000 0.00000 -0.09190 15 2S 0.02012 -0.00039 0.00000 0.00000 0.03171 16 2PX -0.00193 -0.26375 0.00000 0.00000 -0.00043 17 2PY -0.36387 0.00314 0.00000 0.00000 0.12439 18 2PZ 0.00000 0.00000 0.31773 -0.30493 0.00000 19 3S -0.01439 -0.00060 0.00000 0.00000 1.37808 20 3PX -0.00245 -0.27205 0.00000 0.00000 -0.00369 21 3PY -0.22926 0.00194 0.00000 0.00000 0.59731 22 3PZ 0.00000 0.00000 0.37954 -0.73939 0.00000 23 5 H 1S -0.11896 -0.17778 0.00000 0.00000 -0.01985 24 2S -0.11288 -0.14931 0.00000 0.00000 -0.94617 25 6 H 1S -0.11564 0.17998 0.00000 0.00000 -0.02017 26 2S -0.11098 0.15186 0.00000 0.00000 -0.94893 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.31929 0.34461 0.43495 0.52516 0.88490 1 1 C 1S 0.00159 -0.12216 0.00012 -0.09268 -0.01428 2 2S -0.00084 0.04602 0.00012 -0.00082 -0.05860 3 2PX 0.21663 0.00290 0.23596 0.00022 0.00352 4 2PY 0.00067 -0.08430 0.00137 0.16005 -0.64022 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01738 1.64051 -0.00413 2.33943 -0.43383 7 3PX 0.83926 0.01136 1.65361 0.00112 -0.00528 8 3PY 0.00516 -0.26412 0.00398 2.42212 0.99643 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04475 -0.02481 -0.03877 0.07305 0.17711 11 2S 1.04194 -0.98766 1.41867 0.39096 0.08682 12 3 H 1S -0.04402 -0.02540 0.03850 0.07452 0.18003 13 2S -1.02096 -1.01223 -1.41340 0.38274 0.08270 14 4 C 1S -0.00159 0.12216 0.00012 0.09268 -0.01428 15 2S 0.00084 -0.04602 0.00012 0.00082 -0.05860 16 2PX 0.21663 0.00290 -0.23596 0.00022 -0.00352 17 2PY 0.00067 -0.08430 -0.00137 0.16005 0.64022 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.01738 -1.64051 -0.00413 -2.33943 -0.43383 20 3PX 0.83926 0.01136 -1.65361 0.00112 0.00528 21 3PY 0.00516 -0.26412 -0.00398 2.42212 -0.99643 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.04475 0.02481 -0.03877 -0.07305 0.17711 24 2S -1.04194 0.98766 1.41867 -0.39096 0.08682 25 6 H 1S 0.04402 0.02540 0.03850 -0.07452 0.18003 26 2S 1.02096 1.01223 -1.41340 -0.38274 0.08270 16 17 18 19 20 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V Eigenvalues -- 0.93041 0.99707 1.07521 1.08837 1.12154 1 1 C 1S 0.00018 0.00000 0.00000 -0.08929 0.03751 2 2S 0.00075 0.00000 0.00000 0.00099 0.36403 3 2PX -0.42711 0.00000 0.00000 -0.00448 0.00041 4 2PY -0.00382 0.00000 0.00000 0.60020 0.26701 5 2PZ 0.00000 0.76698 -0.79319 0.00000 0.00000 6 3S 0.00747 0.00000 0.00000 0.28138 -0.39920 7 3PX 0.74427 0.00000 0.00000 0.00804 -0.00281 8 3PY 0.01213 0.00000 0.00000 -0.52101 -0.03706 9 3PZ 0.00000 -0.57940 0.93922 0.00000 0.00000 10 2 H 1S 0.44312 0.00000 0.00000 -0.43435 0.58910 11 2S 0.01377 0.00000 0.00000 0.08303 -0.25273 12 3 H 1S -0.43738 0.00000 0.00000 -0.43864 0.58689 13 2S -0.01485 0.00000 0.00000 0.07796 -0.24733 14 4 C 1S -0.00018 0.00000 0.00000 0.08929 0.03751 15 2S -0.00075 0.00000 0.00000 -0.00099 0.36403 16 2PX -0.42711 0.00000 0.00000 -0.00448 -0.00041 17 2PY -0.00382 0.00000 0.00000 0.60020 -0.26701 18 2PZ 0.00000 0.76698 0.79319 0.00000 0.00000 19 3S -0.00747 0.00000 0.00000 -0.28138 -0.39920 20 3PX 0.74427 0.00000 0.00000 0.00804 0.00281 21 3PY 0.01213 0.00000 0.00000 -0.52101 0.03706 22 3PZ 0.00000 -0.57940 -0.93922 0.00000 0.00000 23 5 H 1S -0.44312 0.00000 0.00000 0.43435 0.58910 24 2S -0.01377 0.00000 0.00000 -0.08303 -0.25273 25 6 H 1S 0.43738 0.00000 0.00000 0.43864 0.58689 26 2S 0.01485 0.00000 0.00000 -0.07796 -0.24733 21 22 23 24 25 (AG)--V (BU)--V (BU)--V (AG)--V (AG)--V Eigenvalues -- 1.32652 1.36817 1.39393 1.66857 1.67162 1 1 C 1S -0.00006 -0.00060 -0.03165 -0.00367 0.03433 2 2S 0.00057 0.00109 0.09994 0.12541 -1.20282 3 2PX -0.83286 0.69527 -0.00691 -0.28365 -0.03030 4 2PY -0.00257 -0.00525 -0.68326 -0.01883 0.14350 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00469 0.00632 0.45019 -0.17973 1.64443 7 3PX 1.92153 -0.85053 0.00882 2.49749 0.26394 8 3PY 0.00724 0.01460 1.33392 0.04329 -0.30433 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.27188 0.47483 -0.50308 0.68201 0.27913 11 2S 1.10762 -0.87518 0.77260 0.69743 -0.59759 12 3 H 1S 0.27434 -0.48724 -0.49259 -0.72536 0.13137 13 2S -1.10454 0.89470 0.75176 -0.55016 -0.73023 14 4 C 1S -0.00006 0.00060 0.03165 -0.00367 0.03433 15 2S 0.00057 -0.00109 -0.09994 0.12541 -1.20282 16 2PX 0.83286 0.69527 -0.00691 0.28365 0.03030 17 2PY 0.00257 -0.00525 -0.68326 0.01883 -0.14350 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.00469 -0.00632 -0.45019 -0.17973 1.64443 20 3PX -1.92153 -0.85053 0.00882 -2.49749 -0.26394 21 3PY -0.00724 0.01460 1.33392 -0.04329 0.30433 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.27188 -0.47483 0.50308 0.68201 0.27913 24 2S 1.10762 0.87518 -0.77260 0.69743 -0.59759 25 6 H 1S 0.27434 0.48724 0.49259 -0.72536 0.13137 26 2S -1.10454 -0.89470 -0.75176 -0.55016 -0.73023 26 (BU)--V Eigenvalues -- 1.95701 1 1 C 1S -0.00513 2 2S -1.41881 3 2PX -0.00068 4 2PY -0.06710 5 2PZ 0.00000 6 3S 3.78702 7 3PX 0.00320 8 3PY 1.11601 9 3PZ 0.00000 10 2 H 1S -0.10288 11 2S -0.38287 12 3 H 1S -0.10479 13 2S -0.38547 14 4 C 1S 0.00513 15 2S 1.41881 16 2PX -0.00068 17 2PY -0.06710 18 2PZ 0.00000 19 3S -3.78702 20 3PX 0.00320 21 3PY 1.11601 22 3PZ 0.00000 23 5 H 1S 0.10288 24 2S 0.38287 25 6 H 1S 0.10479 26 2S 0.38547 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03559 2 2S 0.09587 0.11955 3 2PX 0.00004 -0.00006 0.29432 4 2PY -0.00326 0.01317 -0.00008 0.32324 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20191 6 3S -0.36631 0.23232 0.00002 -0.05335 0.00000 7 3PX -0.00014 0.00000 0.25085 0.00020 0.00000 8 3PY -0.00962 -0.00196 0.00007 0.18681 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24118 10 2 H 1S -0.06359 0.06124 -0.17672 -0.10791 0.00000 11 2S 0.00750 0.01829 -0.13881 -0.09856 0.00000 12 3 H 1S -0.06341 0.06105 0.17725 -0.10743 0.00000 13 2S 0.00783 0.01800 0.13942 -0.09888 0.00000 14 4 C 1S 0.02013 -0.03178 0.00008 -0.07972 0.00000 15 2S -0.03178 0.02786 -0.00012 0.08714 0.00000 16 2PX -0.00008 0.00012 0.01605 0.00037 0.00000 17 2PY 0.07972 -0.08714 0.00037 -0.24605 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.20191 19 3S 0.03335 0.02526 -0.00059 0.18085 0.00000 20 3PX -0.00006 0.00008 -0.03618 -0.00005 0.00000 21 3PY -0.00074 -0.03405 0.00033 -0.15388 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.24118 23 5 H 1S 0.00920 -0.01290 -0.01173 -0.03072 0.00000 24 2S 0.01921 -0.01990 -0.01959 -0.06129 0.00000 25 6 H 1S 0.00918 -0.01291 0.01178 -0.03081 0.00000 26 2S 0.01928 -0.02002 0.01994 -0.06206 0.00000 6 7 8 9 10 6 3S 0.64216 7 3PX 0.00007 0.22227 8 3PY -0.04187 0.00021 0.11328 9 3PZ 0.00000 0.00000 0.00000 0.28810 10 2 H 1S 0.18064 -0.15431 -0.06760 0.00000 0.18695 11 2S 0.06286 -0.12301 -0.05915 0.00000 0.13122 12 3 H 1S 0.18014 0.15465 -0.06719 0.00000 -0.02899 13 2S 0.06223 0.12342 -0.05925 0.00000 -0.03990 14 4 C 1S 0.03335 0.00006 0.00074 0.00000 0.00920 15 2S 0.02526 -0.00008 0.03405 0.00000 -0.01290 16 2PX 0.00059 -0.03618 0.00033 0.00000 0.01173 17 2PY -0.18085 -0.00005 -0.15388 0.00000 0.03072 18 2PZ 0.00000 0.00000 0.00000 0.24118 0.00000 19 3S -0.08286 -0.00052 0.05432 0.00000 -0.05242 20 3PX 0.00052 -0.07380 0.00005 0.00000 0.04025 21 3PY -0.05432 0.00005 -0.09828 0.00000 0.03445 22 3PZ 0.00000 0.00000 0.00000 0.28810 0.00000 23 5 H 1S -0.05242 -0.04025 -0.03445 0.00000 0.02238 24 2S -0.04747 -0.04058 -0.04259 0.00000 0.03073 25 6 H 1S -0.05280 0.04015 -0.03458 0.00000 -0.01764 26 2S -0.04787 0.04075 -0.04310 0.00000 -0.01328 11 12 13 14 15 11 2S 0.10235 12 3 H 1S -0.03989 0.18700 13 2S -0.03392 0.13158 0.10303 14 4 C 1S 0.01921 0.00918 0.01928 2.03559 15 2S -0.01990 -0.01291 -0.02002 0.09587 0.11955 16 2PX 0.01959 -0.01178 -0.01994 -0.00004 0.00006 17 2PY 0.06129 0.03081 0.06206 0.00326 -0.01317 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.04747 -0.05280 -0.04787 -0.36631 0.23232 20 3PX 0.04058 -0.04015 -0.04075 0.00014 0.00000 21 3PY 0.04259 0.03458 0.04310 0.00962 0.00196 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.03073 -0.01764 -0.01328 -0.06359 0.06124 24 2S 0.03834 -0.01334 -0.00613 0.00750 0.01829 25 6 H 1S -0.01334 0.02243 0.03110 -0.06341 0.06105 26 2S -0.00613 0.03110 0.03903 0.00783 0.01800 16 17 18 19 20 16 2PX 0.29432 17 2PY -0.00008 0.32324 18 2PZ 0.00000 0.00000 0.20191 19 3S -0.00002 0.05335 0.00000 0.64216 20 3PX 0.25085 0.00020 0.00000 -0.00007 0.22227 21 3PY 0.00007 0.18681 0.00000 0.04187 0.00021 22 3PZ 0.00000 0.00000 0.24118 0.00000 0.00000 23 5 H 1S 0.17672 0.10791 0.00000 0.18064 0.15431 24 2S 0.13881 0.09856 0.00000 0.06286 0.12301 25 6 H 1S -0.17725 0.10743 0.00000 0.18014 -0.15465 26 2S -0.13942 0.09888 0.00000 0.06223 -0.12342 21 22 23 24 25 21 3PY 0.11328 22 3PZ 0.00000 0.28810 23 5 H 1S 0.06760 0.00000 0.18695 24 2S 0.05915 0.00000 0.13122 0.10235 25 6 H 1S 0.06719 0.00000 -0.02899 -0.03989 0.18700 26 2S 0.05925 0.00000 -0.03990 -0.03392 0.13158 26 26 2S 0.10303 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03559 2 2S 0.01835 0.11955 3 2PX 0.00000 0.00000 0.29432 4 2PY 0.00000 0.00000 0.00000 0.32324 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20191 6 3S -0.06605 0.17688 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13269 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09881 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12758 10 2 H 1S -0.00135 0.01265 0.04695 0.01671 0.00000 11 2S 0.00062 0.00750 0.02830 0.01171 0.00000 12 3 H 1S -0.00134 0.01261 0.04726 0.01646 0.00000 13 2S 0.00065 0.00739 0.02852 0.01162 0.00000 14 4 C 1S 0.00000 -0.00019 0.00000 -0.00135 0.00000 15 2S -0.00019 0.00302 0.00000 0.01570 0.00000 16 2PX 0.00000 0.00000 0.00100 0.00000 0.00000 17 2PY -0.00135 0.01570 0.00000 0.06469 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.01258 19 3S 0.00173 0.00709 0.00000 0.03854 0.00000 20 3PX 0.00000 0.00000 -0.00680 0.00000 0.00000 21 3PY 0.00008 0.01688 0.00000 0.03087 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.04535 23 5 H 1S 0.00000 -0.00003 -0.00003 -0.00014 0.00000 24 2S 0.00020 -0.00148 -0.00069 -0.00442 0.00000 25 6 H 1S 0.00000 -0.00003 -0.00003 -0.00014 0.00000 26 2S 0.00020 -0.00150 -0.00071 -0.00450 0.00000 6 7 8 9 10 6 3S 0.64216 7 3PX 0.00000 0.22227 8 3PY 0.00000 0.00000 0.11328 9 3PZ 0.00000 0.00000 0.00000 0.28810 10 2 H 1S 0.06270 0.06753 0.01724 0.00000 0.18695 11 2S 0.04265 0.06238 0.01748 0.00000 0.08476 12 3 H 1S 0.06253 0.06791 0.01696 0.00000 -0.00015 13 2S 0.04223 0.06280 0.01733 0.00000 -0.00405 14 4 C 1S 0.00173 0.00000 0.00008 0.00000 0.00000 15 2S 0.00709 0.00000 0.01688 0.00000 -0.00003 16 2PX 0.00000 -0.00680 0.00000 0.00000 -0.00003 17 2PY 0.03854 0.00000 0.03087 0.00000 -0.00014 18 2PZ 0.00000 0.00000 0.00000 0.04535 0.00000 19 3S -0.04359 0.00000 0.03239 0.00000 -0.00278 20 3PX 0.00000 -0.03882 0.00000 0.00000 -0.00269 21 3PY 0.03239 0.00000 0.01471 0.00000 -0.00471 22 3PZ 0.00000 0.00000 0.00000 0.15157 0.00000 23 5 H 1S -0.00278 -0.00269 -0.00471 0.00000 0.00000 24 2S -0.01057 -0.00675 -0.01452 0.00000 0.00013 25 6 H 1S -0.00283 -0.00271 -0.00476 0.00000 0.00000 26 2S -0.01071 -0.00684 -0.01472 0.00000 -0.00036 11 12 13 14 15 11 2S 0.10235 12 3 H 1S -0.00405 0.18700 13 2S -0.01104 0.08498 0.10303 14 4 C 1S 0.00020 0.00000 0.00020 2.03559 15 2S -0.00148 -0.00003 -0.00150 0.01835 0.11955 16 2PX -0.00069 -0.00003 -0.00071 0.00000 0.00000 17 2PY -0.00442 -0.00014 -0.00450 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.01057 -0.00283 -0.01071 -0.06605 0.17688 20 3PX -0.00675 -0.00271 -0.00684 0.00000 0.00000 21 3PY -0.01452 -0.00476 -0.01472 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.00013 0.00000 -0.00036 -0.00135 0.01265 24 2S 0.00181 -0.00036 -0.00089 0.00062 0.00750 25 6 H 1S -0.00036 0.00000 0.00013 -0.00134 0.01261 26 2S -0.00089 0.00013 0.00186 0.00065 0.00739 16 17 18 19 20 16 2PX 0.29432 17 2PY 0.00000 0.32324 18 2PZ 0.00000 0.00000 0.20191 19 3S 0.00000 0.00000 0.00000 0.64216 20 3PX 0.13269 0.00000 0.00000 0.00000 0.22227 21 3PY 0.00000 0.09881 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12758 0.00000 0.00000 23 5 H 1S 0.04695 0.01671 0.00000 0.06270 0.06753 24 2S 0.02830 0.01171 0.00000 0.04265 0.06238 25 6 H 1S 0.04726 0.01646 0.00000 0.06253 0.06791 26 2S 0.02852 0.01162 0.00000 0.04223 0.06280 21 22 23 24 25 21 3PY 0.11328 22 3PZ 0.00000 0.28810 23 5 H 1S 0.01724 0.00000 0.18695 24 2S 0.01748 0.00000 0.08476 0.10235 25 6 H 1S 0.01696 0.00000 -0.00015 -0.00405 0.18700 26 2S 0.01733 0.00000 -0.00405 -0.01104 0.08498 26 26 2S 0.10303 Gross orbital populations: 1 1 1 C 1S 1.98714 2 2S 0.39439 3 2PX 0.57079 4 2PY 0.61779 5 2PZ 0.38741 6 3S 0.97236 7 3PX 0.55095 8 3PY 0.33731 9 3PZ 0.61259 10 2 H 1S 0.47932 11 2S 0.30510 12 3 H 1S 0.47944 13 2S 0.30541 14 4 C 1S 1.98714 15 2S 0.39439 16 2PX 0.57079 17 2PY 0.61779 18 2PZ 0.38741 19 3S 0.97236 20 3PX 0.55095 21 3PY 0.33731 22 3PZ 0.61259 23 5 H 1S 0.47932 24 2S 0.30510 25 6 H 1S 0.47944 26 2S 0.30541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216938 0.393061 0.392911 0.525702 -0.048611 -0.049280 2 H 0.393061 0.458806 -0.019290 -0.048611 0.002069 -0.001613 3 H 0.392911 -0.019290 0.459999 -0.049280 -0.001613 0.002127 4 C 0.525702 -0.048611 -0.049280 5.216938 0.393061 0.392911 5 H -0.048611 0.002069 -0.001613 0.393061 0.458806 -0.019290 6 H -0.049280 -0.001613 0.002127 0.392911 -0.019290 0.459999 Mulliken charges: 1 1 C -0.430722 2 H 0.215577 3 H 0.215145 4 C -0.430722 5 H 0.215577 6 H 0.215145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.8165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1613 YY= -12.2538 ZZ= -15.7399 XY= 0.0133 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2237 YY= 1.1312 ZZ= -2.3549 XY= 0.0133 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.6472 YYYY= -66.1550 ZZZZ= -16.5497 XXXY= 0.0028 XXXZ= 0.0000 YYYX= 0.0599 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4127 XXZZ= -7.5452 YYZZ= -14.8553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0014 N-N= 3.331210544604D+01 E-N=-2.466247825094D+02 KE= 7.733174423645D+01 Symmetry AG KE= 3.931647584883D+01 Symmetry BG KE= 3.385324300089D-31 Symmetry AU KE= 1.920292678073D+00 Symmetry BU KE= 3.609497570954D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -11.170452 15.869906 2 (AG)--O -11.170357 15.872795 3 (AG)--O -1.027733 1.483763 4 (BU)--O -0.789698 1.255798 5 (BU)--O -0.649850 0.921784 6 (AG)--O -0.575185 1.254813 7 (AG)--O -0.510952 1.046867 8 (AU)--O -0.369890 0.960146 9 (BG)--V 0.177328 1.106805 10 (AG)--V 0.293995 0.916866 11 (BU)--V 0.319288 0.847318 12 (BU)--V 0.344606 1.161091 13 (AG)--V 0.434951 0.942642 14 (BU)--V 0.525160 1.274234 15 (AG)--V 0.884905 1.914623 16 (BU)--V 0.930412 1.820817 17 (AU)--V 0.997067 2.594778 18 (BG)--V 1.075208 2.805377 19 (BU)--V 1.088369 2.875746 20 (AG)--V 1.121539 2.207506 21 (AG)--V 1.326519 3.327156 22 (BU)--V 1.368166 3.122587 23 (BU)--V 1.393926 3.266676 24 (AG)--V 1.668573 2.469330 25 (AG)--V 1.671618 3.201767 26 (BU)--V 1.957005 3.250625 Total kinetic energy from orbitals= 7.733174423645D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.024605762 -0.022936775 -0.044124057 2 1 0.002520712 0.002575418 0.003223281 3 1 0.001984508 0.001644357 0.004739931 4 6 0.024605762 0.022936775 0.044124057 5 1 -0.002520712 -0.002575418 -0.003223281 6 1 -0.001984508 -0.001644357 -0.004739931 ------------------------------------------------------------------- Cartesian Forces: Max 0.044124057 RMS 0.018651652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045401063 RMS 0.012112280 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-4.59424451D-03 EMin= 2.68137388D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01758419 RMS(Int)= 0.00021117 Iteration 2 RMS(Cart)= 0.00021511 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00167 0.00000 0.00442 0.00442 2.02643 R2 2.02201 0.00184 0.00000 0.00489 0.00489 2.02689 R3 2.56096 -0.04540 0.00000 -0.08347 -0.08347 2.47748 R4 2.02201 0.00167 0.00000 0.00442 0.00442 2.02643 R5 2.02201 0.00184 0.00000 0.00489 0.00489 2.02689 A1 2.09241 -0.00648 0.00000 -0.03935 -0.03935 2.05306 A2 2.09836 0.00270 0.00000 0.01640 0.01640 2.11476 A3 2.09241 0.00378 0.00000 0.02295 0.02295 2.11536 A4 2.09836 0.00270 0.00000 0.01640 0.01640 2.11476 A5 2.09241 0.00378 0.00000 0.02295 0.02295 2.11536 A6 2.09241 -0.00648 0.00000 -0.03935 -0.03935 2.05306 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.045401 0.000450 NO RMS Force 0.012112 0.000300 NO Maximum Displacement 0.034213 0.001800 NO RMS Displacement 0.017683 0.001200 NO Predicted change in Energy=-2.324094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895622 1.222574 0.513930 2 1 0 -3.050577 0.856477 1.509860 3 1 0 -2.238960 2.061371 0.388814 4 6 0 -3.487927 0.664478 -0.513930 5 1 0 -3.332973 1.030575 -1.509860 6 1 0 -4.144589 -0.174320 -0.388814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072341 0.000000 3 H 1.072586 1.835003 0.000000 4 C 1.311027 2.079391 2.079947 0.000000 5 H 2.079391 3.037889 2.421646 1.072341 0.000000 6 H 2.079947 2.421646 3.038823 1.072586 1.835003 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.655514 0.000000 2 1 0 -0.917565 -1.210482 0.000000 3 1 0 0.917438 -1.211164 0.000000 4 6 0 0.000000 0.655514 0.000000 5 1 0 0.917565 1.210482 0.000000 6 1 0 -0.917438 1.211164 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.9218814 31.1519804 25.7628258 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of BG symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of BU symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8420057793 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 1.48D-02 NBF= 11 2 2 11 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 11 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000663 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=890553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -77.6008208149 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001102645 0.001048926 0.001856207 2 1 0.001531741 0.001604636 0.001730789 3 1 0.000802687 0.000560886 0.002516112 4 6 -0.001102645 -0.001048926 -0.001856207 5 1 -0.001531741 -0.001604636 -0.001730789 6 1 -0.000802687 -0.000560886 -0.002516112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516112 RMS 0.001526361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007706099 RMS 0.002584763 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.29D-03 DEPred=-2.32D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2510D-01 Trust test= 9.86D-01 RLast= 1.08D-01 DXMaxT set to 3.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37185 R2 -0.00045 0.37187 R3 0.00716 0.00471 0.68037 R4 -0.00045 -0.00045 0.00716 0.37185 R5 -0.00045 -0.00043 0.00471 -0.00045 0.37187 A1 0.00178 0.00180 -0.03046 0.00178 0.00180 A2 -0.00081 -0.00084 0.01669 -0.00081 -0.00084 A3 -0.00098 -0.00096 0.01378 -0.00098 -0.00096 A4 -0.00081 -0.00084 0.01669 -0.00081 -0.00084 A5 -0.00098 -0.00096 0.01378 -0.00098 -0.00096 A6 0.00178 0.00180 -0.03046 0.00178 0.00180 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15301 A2 0.00313 0.15863 A3 0.00386 -0.00176 0.15790 A4 0.00313 -0.00137 -0.00176 0.15863 A5 0.00386 -0.00176 -0.00210 -0.00176 0.15790 A6 -0.00699 0.00313 0.00386 0.00313 0.00386 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15301 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.13367 0.16000 Eigenvalues --- 0.16000 0.16008 0.37034 0.37230 0.37230 Eigenvalues --- 0.37231 0.68590 RFO step: Lambda=-3.28976743D-04 EMin= 2.68137388D-02 Quartic linear search produced a step of -0.03854. Iteration 1 RMS(Cart)= 0.01485368 RMS(Int)= 0.00008073 Iteration 2 RMS(Cart)= 0.00008110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02643 0.00084 -0.00017 0.00266 0.00249 2.02892 R2 2.02689 0.00064 -0.00019 0.00219 0.00200 2.02890 R3 2.47748 0.00771 0.00322 0.00448 0.00770 2.48518 R4 2.02643 0.00084 -0.00017 0.00266 0.00249 2.02892 R5 2.02689 0.00064 -0.00019 0.00219 0.00200 2.02890 A1 2.05306 -0.00359 0.00152 -0.02621 -0.02470 2.02837 A2 2.11476 0.00186 -0.00063 0.01309 0.01246 2.12721 A3 2.11536 0.00173 -0.00088 0.01312 0.01224 2.12760 A4 2.11476 0.00186 -0.00063 0.01309 0.01246 2.12721 A5 2.11536 0.00173 -0.00088 0.01312 0.01224 2.12760 A6 2.05306 -0.00359 0.00152 -0.02621 -0.02470 2.02837 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007706 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.027415 0.001800 NO RMS Displacement 0.014856 0.001200 NO Predicted change in Energy=-1.640763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894712 1.223426 0.515541 2 1 0 -3.041638 0.866295 1.517345 3 1 0 -2.235376 2.063306 0.403322 4 6 0 -3.488837 0.663626 -0.515541 5 1 0 -3.341911 1.020756 -1.517345 6 1 0 -4.148173 -0.176254 -0.403322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073658 0.000000 3 H 1.073646 1.823168 0.000000 4 C 1.315100 2.091336 2.091549 0.000000 5 H 2.091336 3.053419 2.449549 1.073658 0.000000 6 H 2.091549 2.449549 3.053702 1.073646 1.823168 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.657550 0.000000 2 1 0 -0.911700 -1.224600 0.000000 3 1 0 0.911468 -1.224949 0.000000 4 6 0 0.000000 0.657550 0.000000 5 1 0 0.911700 1.224600 0.000000 6 1 0 -0.911468 1.224949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8615785 30.7704407 25.5575932 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of BG symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of BU symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7465442914 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 1.51D-02 NBF= 11 2 2 11 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 11 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=890553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -77.6009881121 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000147456 -0.000155884 -0.000158508 2 1 0.000040742 0.000049159 0.000008805 3 1 -0.000005726 -0.000012447 0.000030589 4 6 0.000147456 0.000155884 0.000158508 5 1 -0.000040742 -0.000049159 -0.000008805 6 1 0.000005726 0.000012447 -0.000030589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158508 RMS 0.000092162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194914 RMS 0.000060698 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-04 DEPred=-1.64D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 5.4675D-01 1.3109D-01 Trust test= 1.02D+00 RLast= 4.37D-02 DXMaxT set to 3.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37194 R2 -0.00037 0.37195 R3 0.00836 0.00567 0.69538 R4 -0.00036 -0.00037 0.00836 0.37194 R5 -0.00037 -0.00035 0.00567 -0.00037 0.37195 A1 0.00183 0.00180 -0.03353 0.00183 0.00180 A2 -0.00091 -0.00091 0.01791 -0.00091 -0.00091 A3 -0.00092 -0.00089 0.01562 -0.00092 -0.00089 A4 -0.00091 -0.00091 0.01791 -0.00091 -0.00091 A5 -0.00092 -0.00089 0.01562 -0.00092 -0.00089 A6 0.00183 0.00180 -0.03353 0.00183 0.00180 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15098 A2 0.00449 0.15779 A3 0.00454 -0.00227 0.15773 A4 0.00449 -0.00221 -0.00227 0.15779 A5 0.00454 -0.00227 -0.00227 -0.00227 0.15773 A6 -0.00902 0.00449 0.00454 0.00449 0.00454 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15098 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12675 0.16000 Eigenvalues --- 0.16000 0.16005 0.37055 0.37230 0.37230 Eigenvalues --- 0.37231 0.70188 RFO step: Lambda=-1.78944413D-07 EMin= 2.68137388D-02 Quartic linear search produced a step of 0.00914. Iteration 1 RMS(Cart)= 0.00025487 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 -0.00001 0.00002 -0.00004 -0.00002 2.02890 R2 2.02890 -0.00002 0.00002 -0.00005 -0.00003 2.02887 R3 2.48518 -0.00019 0.00007 -0.00043 -0.00036 2.48482 R4 2.02892 -0.00001 0.00002 -0.00004 -0.00002 2.02890 R5 2.02890 -0.00002 0.00002 -0.00005 -0.00003 2.02887 A1 2.02837 -0.00006 -0.00023 -0.00033 -0.00056 2.02781 A2 2.12721 0.00007 0.00011 0.00038 0.00050 2.12771 A3 2.12760 0.00000 0.00011 -0.00005 0.00006 2.12767 A4 2.12721 0.00007 0.00011 0.00038 0.00050 2.12771 A5 2.12760 0.00000 0.00011 -0.00005 0.00006 2.12767 A6 2.02837 -0.00006 -0.00023 -0.00033 -0.00056 2.02781 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.030817D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2169 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.8804 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.9027 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8804 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 121.9027 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2169 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894712 1.223426 0.515541 2 1 0 -3.041638 0.866295 1.517345 3 1 0 -2.235376 2.063306 0.403322 4 6 0 -3.488837 0.663626 -0.515541 5 1 0 -3.341911 1.020756 -1.517345 6 1 0 -4.148173 -0.176254 -0.403322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073658 0.000000 3 H 1.073646 1.823168 0.000000 4 C 1.315100 2.091336 2.091549 0.000000 5 H 2.091336 3.053419 2.449549 1.073658 0.000000 6 H 2.091549 2.449549 3.053702 1.073646 1.823168 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.657550 0.000000 2 1 0 -0.911700 -1.224600 0.000000 3 1 0 0.911468 -1.224949 0.000000 4 6 0 0.000000 0.657550 0.000000 5 1 0 0.911700 1.224600 0.000000 6 1 0 -0.911468 1.224949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8615785 30.7704407 25.5575932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16616 -11.16596 -1.03825 -0.78873 -0.64675 Alpha occ. eigenvalues -- -0.59074 -0.49901 -0.37969 Alpha virt. eigenvalues -- 0.18661 0.29869 0.31321 0.34376 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87024 0.92614 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11682 1.12824 1.32603 1.35646 1.41166 Alpha virt. eigenvalues -- 1.64672 1.66291 1.97409 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -11.16616 -11.16596 -1.03825 -0.78873 -0.64675 1 1 C 1S 0.69758 0.69791 -0.16680 -0.12775 0.00000 2 2S 0.06538 0.07107 0.18316 0.13115 0.00000 3 2PX 0.00000 0.00000 -0.00001 -0.00001 0.28003 4 2PY -0.00169 0.00207 0.11050 -0.14355 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03146 -0.06772 0.36818 0.41840 -0.00003 7 3PX 0.00000 0.00000 -0.00001 -0.00001 0.19333 8 3PY 0.00440 -0.01564 0.01590 -0.06333 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00180 -0.00028 0.07770 0.13830 -0.14666 11 2S 0.00969 0.00805 0.00397 0.06690 -0.10782 12 3 H 1S -0.00180 -0.00028 0.07770 0.13832 0.14664 13 2S 0.00969 0.00805 0.00398 0.06692 0.10780 14 4 C 1S 0.69758 -0.69791 -0.16680 0.12775 0.00000 15 2S 0.06538 -0.07107 0.18316 -0.13115 0.00000 16 2PX 0.00000 0.00000 0.00001 -0.00001 0.28003 17 2PY 0.00169 0.00207 -0.11050 -0.14355 -0.00002 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.03146 0.06772 0.36818 -0.41840 0.00003 20 3PX 0.00000 0.00000 0.00001 -0.00001 0.19333 21 3PY -0.00440 -0.01564 -0.01590 -0.06333 -0.00003 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.00180 0.00028 0.07770 -0.13830 0.14666 24 2S 0.00969 -0.00805 0.00397 -0.06690 0.10782 25 6 H 1S -0.00180 0.00028 0.07770 -0.13832 -0.14664 26 2S 0.00969 -0.00805 0.00398 -0.06692 -0.10780 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.59074 -0.49901 -0.37969 0.18661 0.29869 1 1 C 1S -0.00829 -0.00001 0.00000 0.00000 -0.09065 2 2S 0.02161 0.00002 0.00000 0.00000 0.03107 3 2PX -0.00008 0.26069 0.00000 0.00000 -0.00003 4 2PY 0.36466 0.00014 0.00000 0.00000 -0.12952 5 2PZ 0.00000 0.00000 0.32176 0.30231 0.00000 6 3S -0.02847 0.00003 0.00000 0.00000 1.39597 7 3PX -0.00011 0.27724 0.00000 0.00000 -0.00025 8 3PY 0.22155 0.00008 0.00000 0.00000 -0.63250 9 3PZ 0.00000 0.00000 0.37235 0.76203 0.00000 10 2 H 1S -0.11935 -0.17964 0.00000 0.00000 -0.01587 11 2S -0.11012 -0.15670 0.00000 0.00000 -0.96368 12 3 H 1S -0.11950 0.17954 0.00000 0.00000 -0.01585 13 2S -0.11020 0.15657 0.00000 0.00000 -0.96351 14 4 C 1S -0.00829 -0.00001 0.00000 0.00000 -0.09065 15 2S 0.02161 0.00002 0.00000 0.00000 0.03107 16 2PX 0.00008 -0.26069 0.00000 0.00000 0.00003 17 2PY -0.36466 -0.00014 0.00000 0.00000 0.12952 18 2PZ 0.00000 0.00000 0.32176 -0.30231 0.00000 19 3S -0.02847 0.00003 0.00000 0.00000 1.39597 20 3PX 0.00011 -0.27724 0.00000 0.00000 0.00025 21 3PY -0.22155 -0.00008 0.00000 0.00000 0.63250 22 3PZ 0.00000 0.00000 0.37235 -0.76203 0.00000 23 5 H 1S -0.11935 -0.17964 0.00000 0.00000 -0.01587 24 2S -0.11012 -0.15670 0.00000 0.00000 -0.96368 25 6 H 1S -0.11950 0.17954 0.00000 0.00000 -0.01585 26 2S -0.11020 0.15657 0.00000 0.00000 -0.96351 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.31321 0.34376 0.43941 0.54525 0.87024 1 1 C 1S 0.00007 -0.12099 -0.00001 -0.09288 -0.01759 2 2S -0.00004 0.04528 -0.00001 -0.00639 -0.11330 3 2PX -0.21822 -0.00014 0.23829 -0.00002 -0.00022 4 2PY 0.00003 -0.08928 -0.00010 0.14261 -0.64200 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00075 1.62032 0.00029 2.70003 -0.41776 7 3PX -0.80275 -0.00052 1.66935 -0.00007 0.00027 8 3PY 0.00031 -0.30705 -0.00026 2.65555 1.03930 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.05170 -0.02175 -0.04101 0.07137 0.13205 11 2S -1.00586 -1.00439 1.40739 0.43250 0.12871 12 3 H 1S 0.05173 -0.02172 0.04103 0.07127 0.13185 13 2S 1.00680 -1.00332 -1.40776 0.43307 0.12909 14 4 C 1S -0.00007 0.12099 -0.00001 0.09288 -0.01759 15 2S 0.00004 -0.04528 -0.00001 0.00639 -0.11330 16 2PX -0.21822 -0.00014 -0.23829 -0.00002 0.00022 17 2PY 0.00003 -0.08928 0.00010 0.14261 0.64200 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00075 -1.62032 0.00029 -2.70003 -0.41776 20 3PX -0.80275 -0.00052 -1.66935 -0.00007 -0.00027 21 3PY 0.00031 -0.30705 0.00026 2.65555 -1.03930 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.05170 0.02175 -0.04101 -0.07137 0.13205 24 2S 1.00586 1.00439 1.40739 -0.43250 0.12871 25 6 H 1S -0.05173 0.02172 0.04103 -0.07127 0.13185 26 2S -1.00680 1.00332 -1.40776 -0.43307 0.12909 16 17 18 19 20 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V Eigenvalues -- 0.92614 0.99043 1.08020 1.11682 1.12824 1 1 C 1S -0.00001 0.00000 0.00000 -0.09420 0.03721 2 2S -0.00005 0.00000 0.00000 -0.00549 0.37244 3 2PX -0.42649 0.00000 0.00000 0.00027 -0.00006 4 2PY 0.00021 0.00000 0.00000 0.56634 0.19749 5 2PZ 0.00000 0.76300 -0.79673 0.00000 0.00000 6 3S -0.00054 0.00000 0.00000 0.40029 -0.48861 7 3PX 0.70343 0.00000 0.00000 -0.00047 0.00024 8 3PY -0.00080 0.00000 0.00000 -0.43702 0.08238 9 3PZ 0.00000 -0.58054 0.95042 0.00000 0.00000 10 2 H 1S 0.44085 0.00000 0.00000 -0.47033 0.60273 11 2S -0.02259 0.00000 0.00000 0.09859 -0.21502 12 3 H 1S -0.44118 0.00000 0.00000 -0.47012 0.60285 13 2S 0.02259 0.00000 0.00000 0.09891 -0.21535 14 4 C 1S 0.00001 0.00000 0.00000 0.09420 0.03721 15 2S 0.00005 0.00000 0.00000 0.00549 0.37244 16 2PX -0.42649 0.00000 0.00000 0.00027 0.00006 17 2PY 0.00021 0.00000 0.00000 0.56634 -0.19749 18 2PZ 0.00000 0.76300 0.79673 0.00000 0.00000 19 3S 0.00054 0.00000 0.00000 -0.40029 -0.48861 20 3PX 0.70343 0.00000 0.00000 -0.00047 -0.00024 21 3PY -0.00080 0.00000 0.00000 -0.43702 -0.08238 22 3PZ 0.00000 -0.58054 -0.95042 0.00000 0.00000 23 5 H 1S -0.44085 0.00000 0.00000 0.47033 0.60273 24 2S 0.02259 0.00000 0.00000 -0.09859 -0.21502 25 6 H 1S 0.44118 0.00000 0.00000 0.47012 0.60285 26 2S -0.02259 0.00000 0.00000 -0.09891 -0.21535 21 22 23 24 25 (AG)--V (BU)--V (BU)--V (AG)--V (AG)--V Eigenvalues -- 1.32603 1.35646 1.41166 1.64672 1.66291 1 1 C 1S 0.00000 -0.00003 -0.02253 0.00005 0.03313 2 2S -0.00002 0.00006 0.13425 -0.00166 -1.19964 3 2PX -0.82921 -0.68923 0.00031 -0.29486 0.00045 4 2PY 0.00015 -0.00024 -0.73700 0.00049 0.17815 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00029 0.00033 0.34399 0.00288 1.66274 7 3PX 1.89280 0.84981 -0.00039 2.51585 -0.00370 8 3PY -0.00047 0.00072 1.31919 -0.00126 -0.35043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.28107 -0.47840 -0.46424 0.69757 0.20801 11 2S 1.08430 0.89400 0.76111 0.60560 -0.67818 12 3 H 1S 0.28090 0.47780 -0.46476 -0.69696 0.21003 13 2S -1.08449 -0.89301 0.76213 -0.60809 -0.67639 14 4 C 1S 0.00000 0.00003 0.02253 0.00005 0.03313 15 2S -0.00002 -0.00006 -0.13425 -0.00166 -1.19964 16 2PX 0.82921 -0.68923 0.00031 0.29486 -0.00045 17 2PY -0.00015 -0.00024 -0.73700 -0.00049 -0.17815 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00029 -0.00033 -0.34399 0.00288 1.66274 20 3PX -1.89280 0.84981 -0.00039 -2.51585 0.00370 21 3PY 0.00047 0.00072 1.31919 0.00126 0.35043 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.28107 0.47840 0.46424 0.69757 0.20801 24 2S 1.08430 -0.89400 -0.76111 0.60560 -0.67818 25 6 H 1S 0.28090 -0.47780 0.46476 -0.69696 0.21003 26 2S -1.08449 0.89301 -0.76213 -0.60809 -0.67639 26 (BU)--V Eigenvalues -- 1.97409 1 1 C 1S -0.00097 2 2S -1.41859 3 2PX 0.00005 4 2PY -0.10394 5 2PZ 0.00000 6 3S 3.92166 7 3PX -0.00019 8 3PY 1.18706 9 3PZ 0.00000 10 2 H 1S -0.11333 11 2S -0.35527 12 3 H 1S -0.11322 13 2S -0.35512 14 4 C 1S 0.00097 15 2S 1.41859 16 2PX 0.00005 17 2PY -0.10394 18 2PZ 0.00000 19 3S -3.92166 20 3PX -0.00019 21 3PY 1.18706 22 3PZ 0.00000 23 5 H 1S 0.11333 24 2S 0.35527 25 6 H 1S 0.11322 26 2S 0.35512 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.09545 0.12108 3 2PX 0.00000 0.00001 0.29275 4 2PY -0.00569 0.01866 0.00000 0.33160 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 6 3S -0.36767 0.22965 0.00000 -0.05970 0.00000 7 3PX 0.00001 0.00000 0.25283 -0.00001 0.00000 8 3PY -0.00849 -0.00286 -0.00001 0.18319 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 10 2 H 1S -0.06217 0.05930 -0.17579 -0.10962 0.00000 11 2S 0.00817 0.01665 -0.14207 -0.09868 0.00000 12 3 H 1S -0.06219 0.05931 0.17575 -0.10965 0.00000 13 2S 0.00815 0.01667 0.14202 -0.09866 0.00000 14 4 C 1S 0.02223 -0.03593 -0.00001 -0.08483 0.00000 15 2S -0.03593 0.03208 0.00001 0.09337 0.00000 16 2PX 0.00001 -0.00001 0.02091 -0.00002 0.00000 17 2PY 0.08483 -0.09337 -0.00002 -0.24915 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 19 3S 0.03518 0.02941 0.00004 0.18112 0.00000 20 3PX 0.00000 -0.00001 -0.03628 0.00000 0.00000 21 3PY -0.00280 -0.03481 -0.00002 -0.14696 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 23 5 H 1S 0.00929 -0.01317 -0.01150 -0.03021 0.00000 24 2S 0.01987 -0.02074 -0.02130 -0.06034 0.00000 25 6 H 1S 0.00929 -0.01317 0.01150 -0.03021 0.00000 26 2S 0.01987 -0.02073 0.02127 -0.06030 0.00000 6 7 8 9 10 6 3S 0.63400 7 3PX 0.00000 0.22848 8 3PY -0.05206 -0.00001 0.10722 9 3PZ 0.00000 0.00000 0.00000 0.27729 10 2 H 1S 0.17988 -0.15630 -0.06796 0.00000 0.18638 11 2S 0.06347 -0.12855 -0.05733 0.00000 0.13329 12 3 H 1S 0.17992 0.15627 -0.06799 0.00000 -0.02865 13 2S 0.06351 0.12852 -0.05733 0.00000 -0.04248 14 4 C 1S 0.03518 0.00000 0.00280 0.00000 0.00929 15 2S 0.02941 0.00001 0.03481 0.00000 -0.01317 16 2PX -0.00004 -0.03628 -0.00002 0.00000 0.01150 17 2PY -0.18112 0.00000 -0.14696 0.00000 0.03021 18 2PZ 0.00000 0.00000 0.00000 0.23961 0.00000 19 3S -0.08457 0.00003 0.04969 0.00000 -0.05166 20 3PX -0.00003 -0.07897 0.00000 0.00000 0.04287 21 3PY -0.04969 0.00000 -0.09020 0.00000 0.03296 22 3PZ 0.00000 0.00000 0.00000 0.27729 0.00000 23 5 H 1S -0.05166 -0.04287 -0.03296 0.00000 0.02384 24 2S -0.04632 -0.04517 -0.03989 0.00000 0.03304 25 6 H 1S -0.05163 0.04288 -0.03295 0.00000 -0.01915 26 2S -0.04629 0.04516 -0.03986 0.00000 -0.01625 11 12 13 14 15 11 2S 0.10591 12 3 H 1S -0.04248 0.18638 13 2S -0.03874 0.13327 0.10586 14 4 C 1S 0.01987 0.00929 0.01987 2.03581 15 2S -0.02074 -0.01317 -0.02073 0.09545 0.12108 16 2PX 0.02130 -0.01150 -0.02127 0.00000 -0.00001 17 2PY 0.06034 0.03021 0.06030 0.00569 -0.01866 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.04632 -0.05163 -0.04629 -0.36767 0.22965 20 3PX 0.04517 -0.04288 -0.04516 -0.00001 0.00000 21 3PY 0.03989 0.03295 0.03986 0.00849 0.00286 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.03304 -0.01915 -0.01625 -0.06217 0.05930 24 2S 0.04125 -0.01625 -0.01041 0.00817 0.01665 25 6 H 1S -0.01625 0.02384 0.03302 -0.06219 0.05931 26 2S -0.01041 0.03302 0.04121 0.00815 0.01667 16 17 18 19 20 16 2PX 0.29275 17 2PY 0.00000 0.33160 18 2PZ 0.00000 0.00000 0.20705 19 3S 0.00000 0.05970 0.00000 0.63400 20 3PX 0.25283 -0.00001 0.00000 0.00000 0.22848 21 3PY -0.00001 0.18319 0.00000 0.05206 -0.00001 22 3PZ 0.00000 0.00000 0.23961 0.00000 0.00000 23 5 H 1S 0.17579 0.10962 0.00000 0.17988 0.15630 24 2S 0.14207 0.09868 0.00000 0.06347 0.12855 25 6 H 1S -0.17575 0.10965 0.00000 0.17992 -0.15627 26 2S -0.14202 0.09866 0.00000 0.06351 -0.12852 21 22 23 24 25 21 3PY 0.10722 22 3PZ 0.00000 0.27729 23 5 H 1S 0.06796 0.00000 0.18638 24 2S 0.05733 0.00000 0.13329 0.10591 25 6 H 1S 0.06799 0.00000 -0.02865 -0.04248 0.18638 26 2S 0.05733 0.00000 -0.04248 -0.03874 0.13327 26 26 2S 0.10586 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.01827 0.12108 3 2PX 0.00000 0.00000 0.29275 4 2PY 0.00000 0.00000 0.00000 0.33160 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 6 3S -0.06630 0.17485 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13373 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09690 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12674 10 2 H 1S -0.00129 0.01211 0.04552 0.01765 0.00000 11 2S 0.00068 0.00680 0.02844 0.01229 0.00000 12 3 H 1S -0.00129 0.01212 0.04550 0.01767 0.00000 13 2S 0.00067 0.00681 0.02843 0.01229 0.00000 14 4 C 1S 0.00000 -0.00028 0.00000 -0.00181 0.00000 15 2S -0.00028 0.00399 0.00000 0.01883 0.00000 16 2PX 0.00000 0.00000 0.00152 0.00000 0.00000 17 2PY -0.00181 0.01883 0.00000 0.07106 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.01503 19 3S 0.00196 0.00875 0.00000 0.03978 0.00000 20 3PX 0.00000 0.00000 -0.00724 0.00000 0.00000 21 3PY 0.00033 0.01774 0.00000 0.02778 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.04785 23 5 H 1S 0.00000 -0.00003 -0.00003 -0.00015 0.00000 24 2S 0.00021 -0.00160 -0.00077 -0.00449 0.00000 25 6 H 1S 0.00000 -0.00003 -0.00003 -0.00015 0.00000 26 2S 0.00021 -0.00160 -0.00077 -0.00448 0.00000 6 7 8 9 10 6 3S 0.63400 7 3PX 0.00000 0.22848 8 3PY 0.00000 0.00000 0.10722 9 3PZ 0.00000 0.00000 0.00000 0.27729 10 2 H 1S 0.06216 0.06715 0.01816 0.00000 0.18638 11 2S 0.04295 0.06411 0.01778 0.00000 0.08609 12 3 H 1S 0.06217 0.06712 0.01818 0.00000 -0.00018 13 2S 0.04298 0.06408 0.01779 0.00000 -0.00457 14 4 C 1S 0.00196 0.00000 0.00033 0.00000 0.00000 15 2S 0.00875 0.00000 0.01774 0.00000 -0.00003 16 2PX 0.00000 -0.00724 0.00000 0.00000 -0.00003 17 2PY 0.03978 0.00000 0.02778 0.00000 -0.00015 18 2PZ 0.00000 0.00000 0.00000 0.04785 0.00000 19 3S -0.04619 0.00000 0.02985 0.00000 -0.00285 20 3PX 0.00000 -0.04313 0.00000 0.00000 -0.00293 21 3PY 0.02985 0.00000 0.01033 0.00000 -0.00466 22 3PZ 0.00000 0.00000 0.00000 0.15145 0.00000 23 5 H 1S -0.00285 -0.00293 -0.00466 0.00000 0.00000 24 2S -0.01055 -0.00758 -0.01383 0.00000 0.00014 25 6 H 1S -0.00285 -0.00293 -0.00465 0.00000 0.00000 26 2S -0.01054 -0.00758 -0.01381 0.00000 -0.00041 11 12 13 14 15 11 2S 0.10591 12 3 H 1S -0.00457 0.18638 13 2S -0.01306 0.08608 0.10586 14 4 C 1S 0.00021 0.00000 0.00021 2.03581 15 2S -0.00160 -0.00003 -0.00160 0.01827 0.12108 16 2PX -0.00077 -0.00003 -0.00077 0.00000 0.00000 17 2PY -0.00449 -0.00015 -0.00448 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.01055 -0.00285 -0.01054 -0.06630 0.17485 20 3PX -0.00758 -0.00293 -0.00758 0.00000 0.00000 21 3PY -0.01383 -0.00465 -0.01381 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.00014 0.00000 -0.00041 -0.00129 0.01211 24 2S 0.00195 -0.00041 -0.00146 0.00068 0.00680 25 6 H 1S -0.00041 0.00000 0.00014 -0.00129 0.01212 26 2S -0.00146 0.00014 0.00195 0.00067 0.00681 16 17 18 19 20 16 2PX 0.29275 17 2PY 0.00000 0.33160 18 2PZ 0.00000 0.00000 0.20705 19 3S 0.00000 0.00000 0.00000 0.63400 20 3PX 0.13373 0.00000 0.00000 0.00000 0.22848 21 3PY 0.00000 0.09690 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12674 0.00000 0.00000 23 5 H 1S 0.04552 0.01765 0.00000 0.06216 0.06715 24 2S 0.02844 0.01229 0.00000 0.04295 0.06411 25 6 H 1S 0.04550 0.01767 0.00000 0.06217 0.06712 26 2S 0.02843 0.01229 0.00000 0.04298 0.06408 21 22 23 24 25 21 3PY 0.10722 22 3PZ 0.00000 0.27729 23 5 H 1S 0.01816 0.00000 0.18638 24 2S 0.01778 0.00000 0.08609 0.10591 25 6 H 1S 0.01818 0.00000 -0.00018 -0.00457 0.18638 26 2S 0.01779 0.00000 -0.00457 -0.01306 0.08608 26 26 2S 0.10586 Gross orbital populations: 1 1 1 C 1S 1.98718 2 2S 0.39783 3 2PX 0.56705 4 2PY 0.63476 5 2PZ 0.39667 6 3S 0.96017 7 3PX 0.55327 8 3PY 0.32512 9 3PZ 0.60333 10 2 H 1S 0.47827 11 2S 0.30906 12 3 H 1S 0.47827 13 2S 0.30903 14 4 C 1S 1.98718 15 2S 0.39783 16 2PX 0.56705 17 2PY 0.63476 18 2PZ 0.39667 19 3S 0.96017 20 3PX 0.55327 21 3PY 0.32512 22 3PZ 0.60333 23 5 H 1S 0.47827 24 2S 0.30906 25 6 H 1S 0.47827 26 2S 0.30903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203689 0.394517 0.394526 0.531108 -0.049252 -0.049209 2 H 0.394517 0.464486 -0.022368 -0.049252 0.002236 -0.002292 3 H 0.394526 -0.022368 0.464403 -0.049209 -0.002292 0.002232 4 C 0.531108 -0.049252 -0.049209 5.203689 0.394517 0.394526 5 H -0.049252 0.002236 -0.002292 0.394517 0.464486 -0.022368 6 H -0.049209 -0.002292 0.002232 0.394526 -0.022368 0.464403 Mulliken charges: 1 1 C -0.425379 2 H 0.212672 3 H 0.212707 4 C -0.425379 5 H 0.212672 6 H 0.212707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 81.5999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3250 YY= -12.0986 ZZ= -15.6236 XY= -0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0240 YY= 1.2505 ZZ= -2.2745 XY= -0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.7638 YYYY= -64.1381 ZZZZ= -16.3228 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0040 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2758 XXZZ= -7.4694 YYZZ= -14.5573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 3.374654429136D+01 E-N=-2.475711718987D+02 KE= 7.742668086778D+01 Symmetry AG KE= 3.941120600740D+01 Symmetry BG KE= 7.850408071465D-31 Symmetry AU KE= 1.946913459169D+00 Symmetry BU KE= 3.606856140121D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.166162 15.869989 2 (BU)--O -11.165958 15.868547 3 (AG)--O -1.038250 1.531079 4 (BU)--O -0.788728 1.242220 5 (BU)--O -0.646749 0.923514 6 (AG)--O -0.590740 1.264374 7 (AG)--O -0.499014 1.040161 8 (AU)--O -0.379687 0.973457 9 (BG)--V 0.186613 1.102471 10 (AG)--V 0.298686 0.915887 11 (BU)--V 0.313210 0.858028 12 (BU)--V 0.343756 1.149712 13 (AG)--V 0.439411 0.953298 14 (BU)--V 0.545251 1.247601 15 (AG)--V 0.870237 1.900956 16 (BU)--V 0.926142 1.816862 17 (AU)--V 0.990426 2.567567 18 (BG)--V 1.080200 2.829583 19 (BU)--V 1.116817 2.844907 20 (AG)--V 1.128241 2.160886 21 (AG)--V 1.326032 3.332852 22 (BU)--V 1.356457 3.077651 23 (BU)--V 1.411662 3.398900 24 (AG)--V 1.646718 2.433463 25 (AG)--V 1.662909 3.208401 26 (BU)--V 1.974090 3.329295 Total kinetic energy from orbitals= 7.742668086778D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RHF|3-21G|C2H4|MKN112|09-Nov-2015| 0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine pop=f ull gfprint||Title Card Required||0,1|C,-2.8947120271,1.2234255878,0.5 155405053|H,-3.0416383747,0.8662952549,1.517345331|H,-2.2353760292,2.0 633056648,0.4033215727|C,-3.4888371341,0.6636260022,-0.5155405053|H,-3 .3419107865,1.0207563351,-1.517345331|H,-4.1481731321,-0.1762540748,-0 .4033215727||Version=EM64W-G09RevD.01|State=1-AG|HF=-77.6009881|RMSD=2 .716e-009|RMSF=9.216e-005|Dipole=0.,0.,0.|Quadrupole=-0.6765015,-0.158 9711,0.8354727,1.2161092,0.2656115,-0.109163|PG=C02H [SGH(C2H4)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:41:38 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\ethene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8947120271,1.2234255878,0.5155405053 H,0,-3.0416383747,0.8662952549,1.517345331 H,0,-2.2353760292,2.0633056648,0.4033215727 C,0,-3.4888371341,0.6636260022,-0.5155405053 H,0,-3.3419107865,1.0207563351,-1.517345331 H,0,-4.1481731321,-0.1762540748,-0.4033215727 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0736 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3151 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0737 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0736 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2169 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8804 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9027 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8804 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.9027 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.2169 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 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 -2.894712 1.223426 0.515541 2 1 0 -3.041638 0.866295 1.517345 3 1 0 -2.235376 2.063306 0.403322 4 6 0 -3.488837 0.663626 -0.515541 5 1 0 -3.341911 1.020756 -1.517345 6 1 0 -4.148173 -0.176254 -0.403322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073658 0.000000 3 H 1.073646 1.823168 0.000000 4 C 1.315100 2.091336 2.091549 0.000000 5 H 2.091336 3.053419 2.449549 1.073658 0.000000 6 H 2.091549 2.449549 3.053702 1.073646 1.823168 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.657550 0.000000 2 1 0 -0.911700 -1.224600 0.000000 3 1 0 0.911468 -1.224949 0.000000 4 6 0 0.000000 0.657550 0.000000 5 1 0 0.911700 1.224600 0.000000 6 1 0 -0.911468 1.224949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8615785 30.7704407 25.5575932 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 0.000000000000 -1.242589511812 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 0.000000000000 -1.242589511812 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 -1.242589511812 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 -1.722862711865 -2.314159257017 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 -1.722862711865 -2.314159257017 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 1.722425578999 -2.314817221362 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 1.722425578999 -2.314817221362 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 0.000000000000 1.242589511812 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 0.000000000000 1.242589511812 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 0.000000000000 1.242589511812 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 1.722862711865 2.314159257017 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 1.722862711865 2.314159257017 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 13 S 2 bf 25 - 25 -1.722425578999 2.314817221362 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 14 S 1 bf 26 - 26 -1.722425578999 2.314817221362 0.000000000000 0.1831915800D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of BG symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of BU symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7465442914 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 1.51D-02 NBF= 11 2 2 11 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 11 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=890553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -77.6009881121 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0023 Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 26 NOA= 8 NOB= 8 NVA= 18 NVB= 18 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=872336. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.80D-15 3.33D-08 XBig12= 9.05D+00 2.43D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.80D-15 3.33D-08 XBig12= 6.89D-01 3.95D-01. 3 vectors produced by pass 2 Test12= 4.80D-15 3.33D-08 XBig12= 7.51D-02 1.38D-01. 3 vectors produced by pass 3 Test12= 4.80D-15 3.33D-08 XBig12= 1.30D-03 1.24D-02. 3 vectors produced by pass 4 Test12= 4.80D-15 3.33D-08 XBig12= 9.98D-06 1.58D-03. 3 vectors produced by pass 5 Test12= 4.80D-15 3.33D-08 XBig12= 2.17D-08 5.50D-05. 3 vectors produced by pass 6 Test12= 4.80D-15 3.33D-08 XBig12= 3.10D-10 8.28D-06. 1 vectors produced by pass 7 Test12= 4.80D-15 3.33D-08 XBig12= 1.46D-12 4.89D-07. 1 vectors produced by pass 8 Test12= 4.80D-15 3.33D-08 XBig12= 6.42D-15 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 23 with 3 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 351 ScalPx= 1.72D+00 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=111111 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 symmetry-blocked form, NReq=872474. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 1.20D-15 8.33D-09 XBig12= 4.53D-02 8.98D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.20D-15 8.33D-09 XBig12= 3.68D-03 3.33D-02. 9 vectors produced by pass 2 Test12= 1.20D-15 8.33D-09 XBig12= 6.85D-05 4.07D-03. 9 vectors produced by pass 3 Test12= 1.20D-15 8.33D-09 XBig12= 4.77D-07 3.27D-04. 9 vectors produced by pass 4 Test12= 1.20D-15 8.33D-09 XBig12= 3.02D-09 2.11D-05. 9 vectors produced by pass 5 Test12= 1.20D-15 8.33D-09 XBig12= 1.76D-11 1.14D-06. 4 vectors produced by pass 6 Test12= 1.20D-15 8.33D-09 XBig12= 4.56D-14 6.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 18.34 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16616 -11.16596 -1.03825 -0.78873 -0.64675 Alpha occ. eigenvalues -- -0.59074 -0.49901 -0.37969 Alpha virt. eigenvalues -- 0.18661 0.29869 0.31321 0.34376 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87024 0.92614 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11682 1.12824 1.32603 1.35646 1.41166 Alpha virt. eigenvalues -- 1.64672 1.66291 1.97409 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -11.16616 -11.16596 -1.03825 -0.78873 -0.64675 1 1 C 1S 0.69758 0.69791 -0.16680 -0.12775 0.00000 2 2S 0.06538 0.07107 0.18316 0.13115 0.00000 3 2PX 0.00000 0.00000 -0.00001 -0.00001 0.28003 4 2PY -0.00169 0.00207 0.11050 -0.14355 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03146 -0.06772 0.36818 0.41840 -0.00003 7 3PX 0.00000 0.00000 -0.00001 -0.00001 0.19333 8 3PY 0.00440 -0.01564 0.01590 -0.06333 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00180 -0.00028 0.07770 0.13830 -0.14666 11 2S 0.00969 0.00805 0.00397 0.06690 -0.10782 12 3 H 1S -0.00180 -0.00028 0.07770 0.13832 0.14664 13 2S 0.00969 0.00805 0.00398 0.06692 0.10780 14 4 C 1S 0.69758 -0.69791 -0.16680 0.12775 0.00000 15 2S 0.06538 -0.07107 0.18316 -0.13115 0.00000 16 2PX 0.00000 0.00000 0.00001 -0.00001 0.28003 17 2PY 0.00169 0.00207 -0.11050 -0.14355 -0.00002 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.03146 0.06772 0.36818 -0.41840 0.00003 20 3PX 0.00000 0.00000 0.00001 -0.00001 0.19333 21 3PY -0.00440 -0.01564 -0.01590 -0.06333 -0.00003 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.00180 0.00028 0.07770 -0.13830 0.14666 24 2S 0.00969 -0.00805 0.00397 -0.06690 0.10782 25 6 H 1S -0.00180 0.00028 0.07770 -0.13832 -0.14664 26 2S 0.00969 -0.00805 0.00398 -0.06692 -0.10780 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.59074 -0.49901 -0.37969 0.18661 0.29869 1 1 C 1S -0.00829 -0.00001 0.00000 0.00000 -0.09065 2 2S 0.02161 0.00002 0.00000 0.00000 0.03107 3 2PX -0.00008 0.26069 0.00000 0.00000 -0.00003 4 2PY 0.36466 0.00014 0.00000 0.00000 -0.12952 5 2PZ 0.00000 0.00000 0.32176 0.30231 0.00000 6 3S -0.02847 0.00003 0.00000 0.00000 1.39597 7 3PX -0.00011 0.27724 0.00000 0.00000 -0.00025 8 3PY 0.22155 0.00008 0.00000 0.00000 -0.63250 9 3PZ 0.00000 0.00000 0.37235 0.76203 0.00000 10 2 H 1S -0.11935 -0.17964 0.00000 0.00000 -0.01587 11 2S -0.11012 -0.15670 0.00000 0.00000 -0.96368 12 3 H 1S -0.11950 0.17954 0.00000 0.00000 -0.01585 13 2S -0.11020 0.15657 0.00000 0.00000 -0.96351 14 4 C 1S -0.00829 -0.00001 0.00000 0.00000 -0.09065 15 2S 0.02161 0.00002 0.00000 0.00000 0.03107 16 2PX 0.00008 -0.26069 0.00000 0.00000 0.00003 17 2PY -0.36466 -0.00014 0.00000 0.00000 0.12952 18 2PZ 0.00000 0.00000 0.32176 -0.30231 0.00000 19 3S -0.02847 0.00003 0.00000 0.00000 1.39597 20 3PX 0.00011 -0.27724 0.00000 0.00000 0.00025 21 3PY -0.22155 -0.00008 0.00000 0.00000 0.63250 22 3PZ 0.00000 0.00000 0.37235 -0.76203 0.00000 23 5 H 1S -0.11935 -0.17964 0.00000 0.00000 -0.01587 24 2S -0.11012 -0.15670 0.00000 0.00000 -0.96368 25 6 H 1S -0.11950 0.17954 0.00000 0.00000 -0.01585 26 2S -0.11020 0.15657 0.00000 0.00000 -0.96351 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.31321 0.34376 0.43941 0.54525 0.87024 1 1 C 1S 0.00007 -0.12099 -0.00001 -0.09288 -0.01759 2 2S -0.00004 0.04528 -0.00001 -0.00639 -0.11330 3 2PX -0.21822 -0.00014 0.23829 -0.00002 -0.00022 4 2PY 0.00003 -0.08928 -0.00010 0.14261 -0.64200 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00075 1.62032 0.00029 2.70003 -0.41776 7 3PX -0.80275 -0.00052 1.66935 -0.00007 0.00027 8 3PY 0.00031 -0.30705 -0.00026 2.65555 1.03930 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.05170 -0.02175 -0.04101 0.07137 0.13205 11 2S -1.00586 -1.00439 1.40739 0.43250 0.12871 12 3 H 1S 0.05173 -0.02172 0.04103 0.07127 0.13185 13 2S 1.00680 -1.00332 -1.40776 0.43307 0.12909 14 4 C 1S -0.00007 0.12099 -0.00001 0.09288 -0.01759 15 2S 0.00004 -0.04528 -0.00001 0.00639 -0.11330 16 2PX -0.21822 -0.00014 -0.23829 -0.00002 0.00022 17 2PY 0.00003 -0.08928 0.00010 0.14261 0.64200 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00075 -1.62032 0.00029 -2.70003 -0.41776 20 3PX -0.80275 -0.00052 -1.66935 -0.00007 -0.00027 21 3PY 0.00031 -0.30705 0.00026 2.65555 -1.03930 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.05170 0.02175 -0.04101 -0.07137 0.13205 24 2S 1.00586 1.00439 1.40739 -0.43250 0.12871 25 6 H 1S -0.05173 0.02172 0.04103 -0.07127 0.13185 26 2S -1.00680 1.00332 -1.40776 -0.43307 0.12909 16 17 18 19 20 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V Eigenvalues -- 0.92614 0.99043 1.08020 1.11682 1.12824 1 1 C 1S -0.00001 0.00000 0.00000 -0.09420 0.03721 2 2S -0.00005 0.00000 0.00000 -0.00549 0.37244 3 2PX -0.42649 0.00000 0.00000 0.00027 -0.00006 4 2PY 0.00021 0.00000 0.00000 0.56634 0.19749 5 2PZ 0.00000 0.76300 -0.79673 0.00000 0.00000 6 3S -0.00054 0.00000 0.00000 0.40029 -0.48861 7 3PX 0.70343 0.00000 0.00000 -0.00047 0.00024 8 3PY -0.00080 0.00000 0.00000 -0.43702 0.08238 9 3PZ 0.00000 -0.58054 0.95042 0.00000 0.00000 10 2 H 1S 0.44085 0.00000 0.00000 -0.47033 0.60273 11 2S -0.02259 0.00000 0.00000 0.09859 -0.21502 12 3 H 1S -0.44118 0.00000 0.00000 -0.47012 0.60285 13 2S 0.02259 0.00000 0.00000 0.09891 -0.21535 14 4 C 1S 0.00001 0.00000 0.00000 0.09420 0.03721 15 2S 0.00005 0.00000 0.00000 0.00549 0.37244 16 2PX -0.42649 0.00000 0.00000 0.00027 0.00006 17 2PY 0.00021 0.00000 0.00000 0.56634 -0.19749 18 2PZ 0.00000 0.76300 0.79673 0.00000 0.00000 19 3S 0.00054 0.00000 0.00000 -0.40029 -0.48861 20 3PX 0.70343 0.00000 0.00000 -0.00047 -0.00024 21 3PY -0.00080 0.00000 0.00000 -0.43702 -0.08238 22 3PZ 0.00000 -0.58054 -0.95042 0.00000 0.00000 23 5 H 1S -0.44085 0.00000 0.00000 0.47033 0.60273 24 2S 0.02259 0.00000 0.00000 -0.09859 -0.21502 25 6 H 1S 0.44118 0.00000 0.00000 0.47012 0.60285 26 2S -0.02259 0.00000 0.00000 -0.09891 -0.21535 21 22 23 24 25 (AG)--V (BU)--V (BU)--V (AG)--V (AG)--V Eigenvalues -- 1.32603 1.35646 1.41166 1.64672 1.66291 1 1 C 1S 0.00000 -0.00003 -0.02253 0.00005 0.03313 2 2S -0.00002 0.00006 0.13425 -0.00166 -1.19964 3 2PX -0.82921 -0.68923 0.00031 -0.29486 0.00045 4 2PY 0.00015 -0.00024 -0.73700 0.00049 0.17815 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00029 0.00033 0.34399 0.00288 1.66274 7 3PX 1.89280 0.84981 -0.00039 2.51585 -0.00370 8 3PY -0.00047 0.00072 1.31919 -0.00126 -0.35043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.28107 -0.47840 -0.46424 0.69757 0.20801 11 2S 1.08430 0.89400 0.76111 0.60560 -0.67818 12 3 H 1S 0.28090 0.47780 -0.46476 -0.69696 0.21003 13 2S -1.08449 -0.89301 0.76213 -0.60809 -0.67639 14 4 C 1S 0.00000 0.00003 0.02253 0.00005 0.03313 15 2S -0.00002 -0.00006 -0.13425 -0.00166 -1.19964 16 2PX 0.82921 -0.68923 0.00031 0.29486 -0.00045 17 2PY -0.00015 -0.00024 -0.73700 -0.00049 -0.17815 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00029 -0.00033 -0.34399 0.00288 1.66274 20 3PX -1.89280 0.84981 -0.00039 -2.51585 0.00370 21 3PY 0.00047 0.00072 1.31919 0.00126 0.35043 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.28107 0.47840 0.46424 0.69757 0.20801 24 2S 1.08430 -0.89400 -0.76111 0.60560 -0.67818 25 6 H 1S 0.28090 -0.47780 0.46476 -0.69696 0.21003 26 2S -1.08449 0.89301 -0.76213 -0.60809 -0.67639 26 (BU)--V Eigenvalues -- 1.97409 1 1 C 1S -0.00097 2 2S -1.41859 3 2PX 0.00005 4 2PY -0.10394 5 2PZ 0.00000 6 3S 3.92166 7 3PX -0.00019 8 3PY 1.18706 9 3PZ 0.00000 10 2 H 1S -0.11333 11 2S -0.35527 12 3 H 1S -0.11322 13 2S -0.35512 14 4 C 1S 0.00097 15 2S 1.41859 16 2PX 0.00005 17 2PY -0.10394 18 2PZ 0.00000 19 3S -3.92166 20 3PX -0.00019 21 3PY 1.18706 22 3PZ 0.00000 23 5 H 1S 0.11333 24 2S 0.35527 25 6 H 1S 0.11322 26 2S 0.35512 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.09545 0.12108 3 2PX 0.00000 0.00001 0.29275 4 2PY -0.00569 0.01866 0.00000 0.33160 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 6 3S -0.36767 0.22965 0.00000 -0.05970 0.00000 7 3PX 0.00001 0.00000 0.25283 -0.00001 0.00000 8 3PY -0.00849 -0.00286 -0.00001 0.18319 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 10 2 H 1S -0.06217 0.05930 -0.17579 -0.10962 0.00000 11 2S 0.00817 0.01665 -0.14207 -0.09868 0.00000 12 3 H 1S -0.06219 0.05931 0.17575 -0.10965 0.00000 13 2S 0.00815 0.01667 0.14202 -0.09866 0.00000 14 4 C 1S 0.02223 -0.03593 -0.00001 -0.08483 0.00000 15 2S -0.03593 0.03208 0.00001 0.09337 0.00000 16 2PX 0.00001 -0.00001 0.02091 -0.00002 0.00000 17 2PY 0.08483 -0.09337 -0.00002 -0.24915 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 19 3S 0.03518 0.02941 0.00004 0.18112 0.00000 20 3PX 0.00000 -0.00001 -0.03628 0.00000 0.00000 21 3PY -0.00280 -0.03481 -0.00002 -0.14696 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 23 5 H 1S 0.00929 -0.01317 -0.01150 -0.03021 0.00000 24 2S 0.01987 -0.02074 -0.02130 -0.06034 0.00000 25 6 H 1S 0.00929 -0.01317 0.01150 -0.03021 0.00000 26 2S 0.01987 -0.02073 0.02127 -0.06030 0.00000 6 7 8 9 10 6 3S 0.63400 7 3PX 0.00000 0.22848 8 3PY -0.05206 -0.00001 0.10722 9 3PZ 0.00000 0.00000 0.00000 0.27729 10 2 H 1S 0.17988 -0.15630 -0.06796 0.00000 0.18638 11 2S 0.06347 -0.12855 -0.05733 0.00000 0.13329 12 3 H 1S 0.17992 0.15627 -0.06799 0.00000 -0.02865 13 2S 0.06351 0.12852 -0.05733 0.00000 -0.04248 14 4 C 1S 0.03518 0.00000 0.00280 0.00000 0.00929 15 2S 0.02941 0.00001 0.03481 0.00000 -0.01317 16 2PX -0.00004 -0.03628 -0.00002 0.00000 0.01150 17 2PY -0.18112 0.00000 -0.14696 0.00000 0.03021 18 2PZ 0.00000 0.00000 0.00000 0.23961 0.00000 19 3S -0.08457 0.00003 0.04969 0.00000 -0.05166 20 3PX -0.00003 -0.07897 0.00000 0.00000 0.04287 21 3PY -0.04969 0.00000 -0.09020 0.00000 0.03296 22 3PZ 0.00000 0.00000 0.00000 0.27729 0.00000 23 5 H 1S -0.05166 -0.04287 -0.03296 0.00000 0.02384 24 2S -0.04632 -0.04517 -0.03989 0.00000 0.03304 25 6 H 1S -0.05163 0.04288 -0.03295 0.00000 -0.01915 26 2S -0.04629 0.04516 -0.03986 0.00000 -0.01625 11 12 13 14 15 11 2S 0.10591 12 3 H 1S -0.04248 0.18638 13 2S -0.03874 0.13327 0.10586 14 4 C 1S 0.01987 0.00929 0.01987 2.03581 15 2S -0.02074 -0.01317 -0.02073 0.09545 0.12108 16 2PX 0.02130 -0.01150 -0.02127 0.00000 -0.00001 17 2PY 0.06034 0.03021 0.06030 0.00569 -0.01866 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.04632 -0.05163 -0.04629 -0.36767 0.22965 20 3PX 0.04517 -0.04288 -0.04516 -0.00001 0.00000 21 3PY 0.03989 0.03295 0.03986 0.00849 0.00286 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.03304 -0.01915 -0.01625 -0.06217 0.05930 24 2S 0.04125 -0.01625 -0.01041 0.00817 0.01665 25 6 H 1S -0.01625 0.02384 0.03302 -0.06219 0.05931 26 2S -0.01041 0.03302 0.04121 0.00815 0.01667 16 17 18 19 20 16 2PX 0.29275 17 2PY 0.00000 0.33160 18 2PZ 0.00000 0.00000 0.20705 19 3S 0.00000 0.05970 0.00000 0.63400 20 3PX 0.25283 -0.00001 0.00000 0.00000 0.22848 21 3PY -0.00001 0.18319 0.00000 0.05206 -0.00001 22 3PZ 0.00000 0.00000 0.23961 0.00000 0.00000 23 5 H 1S 0.17579 0.10962 0.00000 0.17988 0.15630 24 2S 0.14207 0.09868 0.00000 0.06347 0.12855 25 6 H 1S -0.17575 0.10965 0.00000 0.17992 -0.15627 26 2S -0.14202 0.09866 0.00000 0.06351 -0.12852 21 22 23 24 25 21 3PY 0.10722 22 3PZ 0.00000 0.27729 23 5 H 1S 0.06796 0.00000 0.18638 24 2S 0.05733 0.00000 0.13329 0.10591 25 6 H 1S 0.06799 0.00000 -0.02865 -0.04248 0.18638 26 2S 0.05733 0.00000 -0.04248 -0.03874 0.13327 26 26 2S 0.10586 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.01827 0.12108 3 2PX 0.00000 0.00000 0.29275 4 2PY 0.00000 0.00000 0.00000 0.33160 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 6 3S -0.06630 0.17485 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13373 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09690 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12674 10 2 H 1S -0.00129 0.01211 0.04552 0.01765 0.00000 11 2S 0.00068 0.00680 0.02844 0.01229 0.00000 12 3 H 1S -0.00129 0.01212 0.04550 0.01767 0.00000 13 2S 0.00067 0.00681 0.02843 0.01229 0.00000 14 4 C 1S 0.00000 -0.00028 0.00000 -0.00181 0.00000 15 2S -0.00028 0.00399 0.00000 0.01883 0.00000 16 2PX 0.00000 0.00000 0.00152 0.00000 0.00000 17 2PY -0.00181 0.01883 0.00000 0.07106 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.01503 19 3S 0.00196 0.00875 0.00000 0.03978 0.00000 20 3PX 0.00000 0.00000 -0.00724 0.00000 0.00000 21 3PY 0.00033 0.01774 0.00000 0.02778 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.04785 23 5 H 1S 0.00000 -0.00003 -0.00003 -0.00015 0.00000 24 2S 0.00021 -0.00160 -0.00077 -0.00449 0.00000 25 6 H 1S 0.00000 -0.00003 -0.00003 -0.00015 0.00000 26 2S 0.00021 -0.00160 -0.00077 -0.00448 0.00000 6 7 8 9 10 6 3S 0.63400 7 3PX 0.00000 0.22848 8 3PY 0.00000 0.00000 0.10722 9 3PZ 0.00000 0.00000 0.00000 0.27729 10 2 H 1S 0.06216 0.06715 0.01816 0.00000 0.18638 11 2S 0.04295 0.06411 0.01778 0.00000 0.08609 12 3 H 1S 0.06217 0.06712 0.01818 0.00000 -0.00018 13 2S 0.04298 0.06408 0.01779 0.00000 -0.00457 14 4 C 1S 0.00196 0.00000 0.00033 0.00000 0.00000 15 2S 0.00875 0.00000 0.01774 0.00000 -0.00003 16 2PX 0.00000 -0.00724 0.00000 0.00000 -0.00003 17 2PY 0.03978 0.00000 0.02778 0.00000 -0.00015 18 2PZ 0.00000 0.00000 0.00000 0.04785 0.00000 19 3S -0.04619 0.00000 0.02985 0.00000 -0.00285 20 3PX 0.00000 -0.04313 0.00000 0.00000 -0.00293 21 3PY 0.02985 0.00000 0.01033 0.00000 -0.00466 22 3PZ 0.00000 0.00000 0.00000 0.15145 0.00000 23 5 H 1S -0.00285 -0.00293 -0.00466 0.00000 0.00000 24 2S -0.01055 -0.00758 -0.01383 0.00000 0.00014 25 6 H 1S -0.00285 -0.00293 -0.00465 0.00000 0.00000 26 2S -0.01054 -0.00758 -0.01381 0.00000 -0.00041 11 12 13 14 15 11 2S 0.10591 12 3 H 1S -0.00457 0.18638 13 2S -0.01306 0.08608 0.10586 14 4 C 1S 0.00021 0.00000 0.00021 2.03581 15 2S -0.00160 -0.00003 -0.00160 0.01827 0.12108 16 2PX -0.00077 -0.00003 -0.00077 0.00000 0.00000 17 2PY -0.00449 -0.00015 -0.00448 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.01055 -0.00285 -0.01054 -0.06630 0.17485 20 3PX -0.00758 -0.00293 -0.00758 0.00000 0.00000 21 3PY -0.01383 -0.00465 -0.01381 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.00014 0.00000 -0.00041 -0.00129 0.01211 24 2S 0.00195 -0.00041 -0.00146 0.00068 0.00680 25 6 H 1S -0.00041 0.00000 0.00014 -0.00129 0.01212 26 2S -0.00146 0.00014 0.00195 0.00067 0.00681 16 17 18 19 20 16 2PX 0.29275 17 2PY 0.00000 0.33160 18 2PZ 0.00000 0.00000 0.20705 19 3S 0.00000 0.00000 0.00000 0.63400 20 3PX 0.13373 0.00000 0.00000 0.00000 0.22848 21 3PY 0.00000 0.09690 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12674 0.00000 0.00000 23 5 H 1S 0.04552 0.01765 0.00000 0.06216 0.06715 24 2S 0.02844 0.01229 0.00000 0.04295 0.06411 25 6 H 1S 0.04550 0.01767 0.00000 0.06217 0.06712 26 2S 0.02843 0.01229 0.00000 0.04298 0.06408 21 22 23 24 25 21 3PY 0.10722 22 3PZ 0.00000 0.27729 23 5 H 1S 0.01816 0.00000 0.18638 24 2S 0.01778 0.00000 0.08609 0.10591 25 6 H 1S 0.01818 0.00000 -0.00018 -0.00457 0.18638 26 2S 0.01779 0.00000 -0.00457 -0.01306 0.08608 26 26 2S 0.10586 Gross orbital populations: 1 1 1 C 1S 1.98718 2 2S 0.39783 3 2PX 0.56705 4 2PY 0.63476 5 2PZ 0.39667 6 3S 0.96017 7 3PX 0.55327 8 3PY 0.32512 9 3PZ 0.60333 10 2 H 1S 0.47827 11 2S 0.30906 12 3 H 1S 0.47827 13 2S 0.30903 14 4 C 1S 1.98718 15 2S 0.39783 16 2PX 0.56705 17 2PY 0.63476 18 2PZ 0.39667 19 3S 0.96017 20 3PX 0.55327 21 3PY 0.32512 22 3PZ 0.60333 23 5 H 1S 0.47827 24 2S 0.30906 25 6 H 1S 0.47827 26 2S 0.30903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203689 0.394517 0.394526 0.531108 -0.049252 -0.049209 2 H 0.394517 0.464486 -0.022368 -0.049252 0.002236 -0.002292 3 H 0.394526 -0.022368 0.464403 -0.049209 -0.002292 0.002232 4 C 0.531108 -0.049252 -0.049209 5.203689 0.394517 0.394526 5 H -0.049252 0.002236 -0.002292 0.394517 0.464486 -0.022368 6 H -0.049209 -0.002292 0.002232 0.394526 -0.022368 0.464403 Mulliken charges: 1 1 C -0.425379 2 H 0.212672 3 H 0.212707 4 C -0.425379 5 H 0.212672 6 H 0.212707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.077089 2 H 0.038512 3 H 0.038577 4 C -0.077089 5 H 0.038512 6 H 0.038577 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 81.5999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3250 YY= -12.0986 ZZ= -15.6236 XY= -0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0240 YY= 1.2505 ZZ= -2.2745 XY= -0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.7638 YYYY= -64.1381 ZZZZ= -16.3228 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0040 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2758 XXZZ= -7.4694 YYZZ= -14.5573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 3.374654429135D+01 E-N=-2.475711719019D+02 KE= 7.742668087032D+01 Symmetry AG KE= 3.941120601007D+01 Symmetry BG KE= 1.828153980573D-30 Symmetry AU KE= 1.946913461607D+00 Symmetry BU KE= 3.606856139865D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.166162 15.869989 2 (BU)--O -11.165958 15.868547 3 (AG)--O -1.038250 1.531079 4 (BU)--O -0.788728 1.242220 5 (BU)--O -0.646749 0.923514 6 (AG)--O -0.590740 1.264374 7 (AG)--O -0.499014 1.040161 8 (AU)--O -0.379687 0.973457 9 (BG)--V 0.186613 1.102471 10 (AG)--V 0.298686 0.915887 11 (BU)--V 0.313210 0.858028 12 (BU)--V 0.343756 1.149712 13 (AG)--V 0.439411 0.953298 14 (BU)--V 0.545251 1.247601 15 (AG)--V 0.870237 1.900956 16 (BU)--V 0.926142 1.816862 17 (AU)--V 0.990426 2.567567 18 (BG)--V 1.080200 2.829583 19 (BU)--V 1.116817 2.844907 20 (AG)--V 1.128241 2.160886 21 (AG)--V 1.326032 3.332852 22 (BU)--V 1.356457 3.077651 23 (BU)--V 1.411662 3.398900 24 (AG)--V 1.646718 2.433463 25 (AG)--V 1.662909 3.208401 26 (BU)--V 1.974090 3.329295 Total kinetic energy from orbitals= 7.742668087032D+01 Exact polarizability: 18.505 0.000 30.730 0.000 0.000 5.794 Approx polarizability: 14.760 0.000 25.799 0.000 0.000 5.002 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0006 0.0006 11.5412 15.0681 24.2924 Low frequencies --- 943.5578 1114.6041 1156.4767 Diagonal vibrational polarizability: 0.1099418 0.1296042 2.9076108 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 BU AU BG Frequencies -- 943.5578 1114.6041 1156.4767 Red. masses -- 1.0438 1.1607 1.5207 Frc consts -- 0.5475 0.8496 1.1983 IR Inten -- 1.3654 134.2283 0.0000 Raman Activ -- 0.0000 0.0000 4.9854 Depolar (P) -- 0.0000 0.0000 0.7500 Depolar (U) -- 0.0000 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.15 2 1 0.24 -0.44 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.24 0.44 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 6 -0.04 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.15 5 1 0.24 -0.44 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.24 0.44 0.00 0.00 0.00 0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1165.8337 1387.5329 1521.8567 Red. masses -- 1.0078 1.5291 1.2810 Frc consts -- 0.8071 1.7345 1.7481 IR Inten -- 0.0001 0.0000 0.0000 Raman Activ -- 0.0000 0.9425 45.5891 Depolar (P) -- 0.0000 0.7500 0.4298 Depolar (U) -- 0.0000 0.8571 0.6012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.00 0.50 -0.15 0.47 0.00 -0.19 0.46 0.00 3 1 0.00 0.00 -0.50 -0.15 -0.47 0.00 0.19 0.46 0.00 4 6 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.11 0.00 5 1 0.00 0.00 0.50 0.15 -0.47 0.00 0.19 -0.46 0.00 6 1 0.00 0.00 -0.50 0.15 0.47 0.00 -0.19 -0.46 0.00 7 8 9 BU AG BU Frequencies -- 1639.5354 1841.5942 3305.5650 Red. masses -- 1.1109 2.7829 1.0487 Frc consts -- 1.7594 5.5607 6.7514 IR Inten -- 8.8086 0.0000 16.8173 Raman Activ -- 0.0000 13.1432 0.0000 Depolar (P) -- 0.0000 0.0891 0.0000 Depolar (U) -- 0.0000 0.1636 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.28 0.00 0.00 -0.04 0.00 2 1 0.29 -0.41 0.00 0.38 -0.26 0.00 0.43 0.26 0.00 3 1 -0.29 -0.41 0.00 -0.38 -0.26 0.00 -0.43 0.26 0.00 4 6 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 -0.04 0.00 5 1 0.29 -0.41 0.00 -0.38 0.26 0.00 0.43 0.26 0.00 6 1 -0.29 -0.41 0.00 0.38 0.26 0.00 -0.43 0.26 0.00 10 11 12 AG AG BU Frequencies -- 3327.2949 3371.5015 3403.0463 Red. masses -- 1.0778 1.1129 1.1164 Frc consts -- 7.0300 7.4532 7.6172 IR Inten -- 0.0000 0.0000 29.5513 Raman Activ -- 163.0589 118.9659 0.0000 Depolar (P) -- 0.1219 0.7500 0.0000 Depolar (U) -- 0.2174 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 2 1 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 0.00 3 1 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 0.00 4 6 0.00 -0.06 0.00 0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 0.00 6 1 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.96289 58.65178 70.61468 X -0.00001 1.00000 0.00000 Y 1.00000 0.00001 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.24021 1.47675 1.22657 Rotational constants (GHZ): 150.86158 30.77044 25.55759 Zero-point vibrational energy 144618.9 (Joules/Mol) 34.56476 (Kcal/Mol) Vibrational temperatures: 1357.57 1603.66 1663.91 1677.37 1996.35 (Kelvin) 2189.61 2358.92 2649.64 4755.96 4787.23 4850.83 4896.22 Zero-point correction= 0.055082 (Hartree/Particle) Thermal correction to Energy= 0.058040 Thermal correction to Enthalpy= 0.058984 Thermal correction to Gibbs Free Energy= 0.033609 Sum of electronic and zero-point Energies= -77.545906 Sum of electronic and thermal Energies= -77.542948 Sum of electronic and thermal Enthalpies= -77.542004 Sum of electronic and thermal Free Energies= -77.567379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.420 7.383 53.406 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.167 Vibrational 34.643 1.422 0.312 Q Log10(Q) Ln(Q) Total Bot 0.347522D-15 -15.459018 -35.595703 Total V=0 0.753520D+10 9.877095 22.742851 Vib (Bot) 0.472868D-25 -25.325260 -58.313567 Vib (V=0) 0.102530D+01 0.010852 0.024988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.125986D+04 3.100323 7.138757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147456 -0.000155884 -0.000158508 2 1 0.000040742 0.000049159 0.000008805 3 1 -0.000005726 -0.000012447 0.000030589 4 6 0.000147456 0.000155884 0.000158508 5 1 -0.000040742 -0.000049159 -0.000008805 6 1 0.000005726 0.000012447 -0.000030589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158508 RMS 0.000092162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194914 RMS 0.000060698 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39656 R2 0.00331 0.39659 R3 0.00702 0.00700 0.74412 R4 -0.00042 0.00112 0.00702 0.39656 R5 0.00112 -0.00042 0.00700 0.00331 0.39659 A1 0.00683 0.00683 -0.02702 -0.00099 -0.00099 A2 0.00822 -0.01504 0.01352 0.00424 -0.00324 A3 -0.01504 0.00821 0.01350 -0.00324 0.00423 A4 0.00424 -0.00324 0.01352 0.00822 -0.01504 A5 -0.00324 0.00423 0.01350 -0.01504 0.00821 A6 -0.00099 -0.00099 -0.02702 0.00683 0.00683 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08724 A2 -0.04364 0.09993 A3 -0.04361 -0.05630 0.09990 A4 -0.00156 0.01164 -0.01008 0.09993 A5 -0.00155 -0.01008 0.01164 -0.05630 0.09990 A6 0.00311 -0.00156 -0.00155 -0.04364 -0.04361 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.08724 D1 0.00000 0.03972 D2 0.00000 0.00961 0.03352 D3 0.00000 0.00961 -0.01430 0.03352 D4 0.00000 -0.02050 0.00961 0.00961 0.03971 ITU= 0 Eigenvalues --- 0.03844 0.04782 0.06021 0.12552 0.13149 Eigenvalues --- 0.13354 0.17361 0.39575 0.39605 0.39985 Eigenvalues --- 0.40055 0.74820 Angle between quadratic step and forces= 39.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023576 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 -0.00001 0.00000 -0.00003 -0.00003 2.02889 R2 2.02890 -0.00002 0.00000 -0.00001 -0.00001 2.02889 R3 2.48518 -0.00019 0.00000 -0.00032 -0.00032 2.48486 R4 2.02892 -0.00001 0.00000 -0.00003 -0.00003 2.02889 R5 2.02890 -0.00002 0.00000 -0.00001 -0.00001 2.02889 A1 2.02837 -0.00006 0.00000 -0.00052 -0.00052 2.02785 A2 2.12721 0.00007 0.00000 0.00046 0.00046 2.12767 A3 2.12760 0.00000 0.00000 0.00007 0.00007 2.12767 A4 2.12721 0.00007 0.00000 0.00046 0.00046 2.12767 A5 2.12760 0.00000 0.00000 0.00007 0.00007 2.12767 A6 2.02837 -0.00006 0.00000 -0.00052 -0.00052 2.02785 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-9.368305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2169 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.8804 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.9027 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8804 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 121.9027 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2169 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C2H4|MKN112|09-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-2.8947120271,1.2234255878,0.5155405053|H,-3.0 416383747,0.8662952549,1.517345331|H,-2.2353760292,2.0633056648,0.4033 215727|C,-3.4888371341,0.6636260022,-0.5155405053|H,-3.3419107865,1.02 07563351,-1.517345331|H,-4.1481731321,-0.1762540748,-0.4033215727||Ver sion=EM64W-G09RevD.01|State=1-AG|HF=-77.6009881|RMSD=2.221e-010|RMSF=9 .216e-005|ZeroPoint=0.0550824|Thermal=0.0580397|Dipole=0.,0.,0.|Dipole Deriv=-0.1848636,0.1999921,-0.0065489,0.1999888,-0.082898,-0.0744767,- 0.0065299,-0.0744532,0.0364934,0.1207991,-0.0666654,0.0146546,-0.06445 2,0.0811314,0.0632539,0.0019344,0.0474273,-0.0863949,0.0640644,-0.1333 266,-0.0081058,-0.1355367,0.0017664,0.0112228,0.0045955,0.0270258,0.04 99015,-0.1848636,0.1999921,-0.0065489,0.1999888,-0.082898,-0.0744767,- 0.0065299,-0.0744532,0.0364934,0.1207991,-0.0666654,0.0146546,-0.06445 2,0.0811314,0.0632539,0.0019344,0.0474273,-0.0863949,0.0640644,-0.1333 266,-0.0081058,-0.1355367,0.0017664,0.0112228,0.0045955,0.0270258,0.04 99015|Polar=13.3683378,8.4844902,15.7900608,5.3976714,3.2222876,25.871 1368|PolarDeriv=4.8773854,0.1187826,-4.2698825,5.6722328,-2.0328577,2. 160375,-4.143442,-0.8188881,1.9814259,-1.4505441,4.3556601,4.7708083,1 .0191649,1.5612384,1.7537686,2.8903162,4.4481212,2.0258517,-0.72654,-0 .1398015,0.9303933,1.6479234,0.4699669,-0.8120113,0.7056156,0.46276,-1 .1055751,0.2635436,1.9884264,-1.9725192,0.4936395,0.18024,0.5406142,-0 .1437798,-1.3303036,8.2514874,3.4670419,2.9507677,2.0916299,-0.3474031 ,0.6325187,0.4670234,2.0271235,3.0126333,5.376785,0.6379413,-0.0640805 ,0.0724405,-0.4420575,-0.3180768,-0.573103,1.1914522,1.0910158,1.13518 87,-4.8773854,-0.1187826,4.2698825,-5.6722328,2.0328577,-2.160375,4.14 3442,0.8188881,-1.9814259,1.4505441,-4.3556601,-4.7708083,-1.0191649,- 1.5612384,-1.7537686,-2.8903162,-4.4481212,-2.0258517,0.72654,0.139801 5,-0.9303933,-1.6479234,-0.4699669,0.8120113,-0.7056156,-0.46276,1.105 5751,-0.2635436,-1.9884264,1.9725192,-0.4936395,-0.18024,-0.5406142,0. 1437798,1.3303036,-8.2514874,-3.4670419,-2.9507677,-2.0916299,0.347403 1,-0.6325187,-0.4670234,-2.0271235,-3.0126333,-5.376785,-0.6379413,0.0 640805,-0.0724405,0.4420575,0.3180768,0.573103,-1.1914522,-1.0910158,- 1.1351887|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=C02H [SGH(C2H4)] |NImag=0||0.43638461,0.32720988,0.54945445,0.14951162,0.05834427,0.886 24258,-0.06516432,-0.02576623,0.04184888,0.05141061,-0.02481315,-0.098 68114,0.10057042,0.03193715,0.08906434,0.03637170,0.09375565,-0.329038 62,-0.03876146,-0.10439008,0.35392029,-0.17090954,-0.15314450,0.017645 95,0.00165423,-0.00430378,-0.00084269,0.16989816,-0.15409630,-0.246600 77,0.02632470,-0.00780503,-0.00445847,-0.00012361,0.17571584,0.2548045 8,0.02311576,0.03313030,-0.07540209,0.01927842,0.02491129,-0.00008395, -0.01778698,-0.02883771,0.06970274,-0.20721988,-0.13551195,-0.19272507 ,0.01022324,-0.00045998,0.00612428,-0.00331410,-0.01232850,-0.02239829 ,0.43638461,-0.13551195,-0.21016250,-0.17122862,0.00408826,0.01246166, 0.01357068,-0.01687545,-0.00647170,-0.02757228,0.32720988,0.54945445,- 0.19272507,-0.17122862,-0.46536665,-0.02001368,-0.01895045,-0.02446175 ,0.00373231,0.00493969,0.00802654,0.14951162,0.05834427,0.88624258,0.0 1022324,0.00408826,-0.02001368,0.00782149,-0.00835996,-0.00359799,-0.0 0594524,0.00590582,0.00124583,-0.06516432,-0.02576623,0.04184888,0.051 41061,-0.00045998,0.01246166,-0.01895045,-0.00835996,0.00491662,-0.001 57693,0.00599973,-0.00330301,-0.00056424,-0.02481315,-0.09868114,0.100 57042,0.03193715,0.08906434,0.00612428,0.01357068,-0.02446175,-0.00359 799,-0.00157693,-0.00162045,0.00070615,-0.00123571,0.00128448,0.036371 70,0.09375565,-0.32903862,-0.03876146,-0.10439008,0.35392029,-0.003314 10,-0.01687545,0.00373231,-0.00594524,0.00599973,0.00070615,0.00861649 ,-0.00739183,-0.00345473,-0.17090954,-0.15314450,0.01764595,0.00165423 ,-0.00430378,-0.00084269,0.16989816,-0.01232850,-0.00647170,0.00493969 ,0.00590582,-0.00330301,-0.00123571,-0.00739183,0.00602936,-0.00106736 ,-0.15409630,-0.24660077,0.02632470,-0.00780503,-0.00445847,-0.0001236 1,0.17571584,0.25480458,-0.02239829,-0.02757228,0.00802654,0.00124583, -0.00056424,0.00128448,-0.00345473,-0.00106736,-0.00352771,0.02311576, 0.03313030,-0.07540209,0.01927842,0.02491129,-0.00008395,-0.01778698,- 0.02883771,0.06970274||0.00014746,0.00015588,0.00015851,-0.00004074,-0 .00004916,-0.00000880,0.00000573,0.00001245,-0.00003059,-0.00014746,-0 .00015588,-0.00015851,0.00004074,0.00004916,0.00000880,-0.00000573,-0. 00001245,0.00003059|||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:41:42 2015.