Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1136. 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. 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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 17-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc2916\Desktop\1styearlab\JC2916_C2H4_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Ethene Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.98452 0.75851 0. H -4.45136 -0.16919 0. H -6.05452 0.75851 0. C -4.30925 1.93349 0. H -4.84241 2.8612 0. H -3.23925 1.93349 0. 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-06 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 -4.984520 0.758514 0.000000 2 1 0 -4.451356 -0.169191 0.000000 3 1 0 -6.054520 0.758514 0.000000 4 6 0 -4.309246 1.933491 0.000000 5 1 0 -4.842410 2.861196 0.000000 6 1 0 -3.239246 1.933491 0.000000 --------------------------------------------------------------------- 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): 146.1648703 29.8053186 24.7569805 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3121054768 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 7.42D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BU) (BG) (BG) (AG) (AU) (AG) (BU) (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=1715338. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5920169573 A.U. after 9 cycles NFock= 9 Conv=0.92D-09 -V/T= 2.0101 ********************************************************************** 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) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18312 -10.18237 -0.75243 -0.57954 -0.47058 Alpha occ. eigenvalues -- -0.40684 -0.36151 -0.26286 Alpha virt. eigenvalues -- 0.01261 0.12191 0.14994 0.16480 0.24456 Alpha virt. eigenvalues -- 0.31939 0.47775 0.55243 0.56593 0.63610 Alpha virt. eigenvalues -- 0.64758 0.68508 0.84578 0.85249 0.91690 Alpha virt. eigenvalues -- 0.92842 1.09278 1.21899 1.38356 1.39081 Alpha virt. eigenvalues -- 1.51793 1.86467 1.89275 1.94828 2.00450 Alpha virt. eigenvalues -- 2.05319 2.13206 2.24042 2.36350 2.48538 Alpha virt. eigenvalues -- 2.50724 2.59066 2.71220 2.72407 2.75956 Alpha virt. eigenvalues -- 2.98556 3.23682 3.36293 3.54565 3.74729 Alpha virt. eigenvalues -- 4.16695 4.49907 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18312 -10.18237 -0.75243 -0.57954 -0.47058 1 1 C 1S 0.70182 0.70214 -0.15942 -0.12530 0.00002 2 2S 0.03438 0.03504 0.30919 0.25412 -0.00007 3 2PX 0.00000 0.00000 -0.00012 -0.00009 0.32658 4 2PY 0.00035 -0.00015 -0.09715 0.16487 0.00028 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00601 -0.01242 0.22585 0.23022 0.00016 7 3PX 0.00001 0.00001 0.00016 -0.00002 0.11223 8 3PY -0.00060 0.00222 -0.00876 0.05645 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00669 -0.00623 -0.00868 0.00426 -0.00009 11 4YY -0.00670 -0.00616 0.00471 -0.01468 0.00008 12 4ZZ -0.00697 -0.00679 -0.01654 -0.01114 0.00000 13 4XY 0.00000 0.00000 0.00001 0.00006 0.00284 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00035 -0.00030 0.09078 0.14937 0.15808 17 2S 0.00153 0.00146 0.02434 0.07395 0.11670 18 3PX 0.00009 0.00022 -0.00780 -0.01008 -0.00337 19 3PY -0.00001 0.00009 -0.00600 -0.00356 -0.00601 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00034 -0.00030 0.09096 0.14896 -0.15850 22 2S 0.00154 0.00146 0.02456 0.07372 -0.11698 23 3PX -0.00009 -0.00022 0.00785 0.01008 -0.00340 24 3PY -0.00001 0.00009 -0.00598 -0.00349 0.00599 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S 0.70182 -0.70214 -0.15942 0.12530 -0.00002 27 2S 0.03438 -0.03504 0.30919 -0.25412 0.00007 28 2PX 0.00000 0.00000 0.00012 -0.00009 0.32658 29 2PY -0.00035 -0.00015 0.09715 0.16487 0.00028 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00601 0.01242 0.22585 -0.23022 -0.00016 32 3PX -0.00001 0.00001 -0.00016 -0.00002 0.11223 33 3PY 0.00060 0.00222 0.00876 0.05645 -0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00669 0.00623 -0.00868 -0.00426 0.00009 36 4YY -0.00670 0.00616 0.00471 0.01468 -0.00008 37 4ZZ -0.00697 0.00679 -0.01654 0.01114 0.00000 38 4XY 0.00000 0.00000 0.00001 -0.00006 -0.00284 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00035 0.00030 0.09078 -0.14937 -0.15808 42 2S 0.00153 -0.00146 0.02434 -0.07395 -0.11670 43 3PX -0.00009 0.00022 0.00780 -0.01008 -0.00337 44 3PY 0.00001 0.00009 0.00600 -0.00356 -0.00601 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00034 0.00030 0.09096 -0.14896 0.15850 47 2S 0.00154 -0.00146 0.02456 -0.07372 0.11698 48 3PX 0.00009 -0.00022 -0.00785 0.01008 -0.00340 49 3PY 0.00001 0.00009 0.00598 -0.00349 0.00599 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V Eigenvalues -- -0.40684 -0.36151 -0.26286 0.01261 0.12191 1 1 C 1S 0.01445 -0.00030 0.00000 0.00000 -0.08280 2 2S -0.03275 0.00069 0.00000 0.00000 0.12991 3 2PX 0.00294 0.31255 0.00000 0.00000 -0.00057 4 2PY 0.41550 -0.00436 0.00000 0.00000 0.16991 5 2PZ 0.00000 0.00000 0.39824 0.41961 0.00000 6 3S -0.01630 0.00053 0.00000 0.00000 1.38889 7 3PX 0.00042 0.09773 0.00000 0.00000 -0.00324 8 3PY 0.14274 -0.00185 0.00000 0.00000 0.56396 9 3PZ 0.00000 0.00000 0.28632 0.60630 0.00000 10 4XX 0.01848 -0.00033 0.00000 0.00000 -0.01712 11 4YY -0.00784 0.00017 0.00000 0.00000 0.00327 12 4ZZ 0.00037 0.00000 0.00000 0.00000 -0.00382 13 4XY 0.00030 0.02675 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01664 0.02246 0.00000 16 2 H 1S 0.12490 0.19711 0.00000 0.00000 -0.04066 17 2S 0.11339 0.19972 0.00000 0.00000 -0.97343 18 3PX -0.00520 -0.00301 0.00000 0.00000 -0.00729 19 3PY 0.00485 -0.00427 0.00000 0.00000 0.00563 20 3PZ 0.00000 0.00000 0.01003 0.01588 0.00000 21 3 H 1S 0.12025 -0.19992 0.00000 0.00000 -0.04100 22 2S 0.10891 -0.20242 0.00000 0.00000 -0.97567 23 3PX 0.00508 -0.00316 0.00000 0.00000 0.00724 24 3PY 0.00502 0.00409 0.00000 0.00000 0.00566 25 3PZ 0.00000 0.00000 0.01003 0.01582 0.00000 26 4 C 1S 0.01445 -0.00030 0.00000 0.00000 -0.08280 27 2S -0.03275 0.00069 0.00000 0.00000 0.12991 28 2PX -0.00294 -0.31255 0.00000 0.00000 0.00057 29 2PY -0.41550 0.00436 0.00000 0.00000 -0.16991 30 2PZ 0.00000 0.00000 0.39824 -0.41961 0.00000 31 3S -0.01630 0.00053 0.00000 0.00000 1.38889 32 3PX -0.00042 -0.09773 0.00000 0.00000 0.00324 33 3PY -0.14274 0.00185 0.00000 0.00000 -0.56396 34 3PZ 0.00000 0.00000 0.28632 -0.60630 0.00000 35 4XX 0.01848 -0.00033 0.00000 0.00000 -0.01712 36 4YY -0.00784 0.00017 0.00000 0.00000 0.00327 37 4ZZ 0.00037 0.00000 0.00000 0.00000 -0.00382 38 4XY 0.00030 0.02675 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.01664 0.02246 0.00000 41 5 H 1S 0.12490 0.19711 0.00000 0.00000 -0.04066 42 2S 0.11339 0.19972 0.00000 0.00000 -0.97343 43 3PX 0.00520 0.00301 0.00000 0.00000 0.00729 44 3PY -0.00485 0.00427 0.00000 0.00000 -0.00563 45 3PZ 0.00000 0.00000 0.01003 -0.01588 0.00000 46 6 H 1S 0.12025 -0.19992 0.00000 0.00000 -0.04100 47 2S 0.10891 -0.20242 0.00000 0.00000 -0.97567 48 3PX -0.00508 0.00316 0.00000 0.00000 -0.00724 49 3PY -0.00502 -0.00409 0.00000 0.00000 -0.00566 50 3PZ 0.00000 0.00000 0.01003 -0.01582 0.00000 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 0.14994 0.16480 0.24456 0.31939 0.47775 1 1 C 1S 0.00211 -0.11448 -0.00010 0.06930 0.02040 2 2S -0.00336 0.16032 -0.00012 -0.04113 0.12969 3 2PX -0.29849 -0.00554 0.31949 0.00021 0.00346 4 2PY -0.00147 0.10920 0.00186 0.21638 -0.55181 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02920 1.89635 0.00426 -2.58451 0.31687 7 3PX -0.75355 -0.01443 1.70084 0.00086 -0.00352 8 3PY -0.00362 0.06054 0.00353 2.58854 1.01767 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00011 -0.00792 0.00006 -0.02851 -0.02101 11 4YY 0.00035 -0.01104 -0.00013 0.01805 0.07878 12 4ZZ 0.00010 -0.00944 0.00002 0.00916 -0.00245 13 4XY 0.02668 0.00039 0.01805 0.00001 0.00014 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.06476 -0.04792 0.01922 -0.08833 -0.10274 17 2S 1.06403 -0.99789 -1.54637 -0.50918 -0.09618 18 3PX 0.00144 -0.00544 0.00079 -0.01072 0.00604 19 3PY 0.00776 -0.00291 0.00003 0.01206 0.03307 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06296 -0.04952 -0.01901 -0.09003 -0.10500 22 2S -1.03209 -1.03461 1.54094 -0.50053 -0.08878 23 3PX 0.00128 0.00550 0.00072 0.01055 -0.00629 24 3PY -0.00758 -0.00310 -0.00021 0.01189 0.03311 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S -0.00211 0.11448 -0.00010 -0.06930 0.02040 27 2S 0.00336 -0.16032 -0.00012 0.04113 0.12969 28 2PX -0.29849 -0.00554 -0.31949 0.00021 -0.00346 29 2PY -0.00147 0.10920 -0.00186 0.21638 0.55181 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.02920 -1.89635 0.00426 2.58451 0.31687 32 3PX -0.75355 -0.01443 -1.70084 0.00086 0.00352 33 3PY -0.00362 0.06054 -0.00353 2.58854 -1.01767 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00011 0.00792 0.00006 0.02851 -0.02101 36 4YY -0.00035 0.01104 -0.00013 -0.01805 0.07878 37 4ZZ -0.00010 0.00944 0.00002 -0.00916 -0.00245 38 4XY -0.02668 -0.00039 0.01805 -0.00001 0.00014 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.06476 0.04792 0.01922 0.08833 -0.10274 42 2S -1.06403 0.99789 -1.54637 0.50918 -0.09618 43 3PX 0.00144 -0.00544 -0.00079 -0.01072 -0.00604 44 3PY 0.00776 -0.00291 -0.00003 0.01206 -0.03307 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.06296 0.04952 -0.01901 0.09003 -0.10500 47 2S 1.03209 1.03461 1.54094 0.50053 -0.08878 48 3PX 0.00128 0.00550 -0.00072 0.01055 0.00629 49 3PY -0.00758 -0.00310 0.00021 0.01189 -0.03311 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (AU)--V (BU)--V (BG)--V (AG)--V (BU)--V Eigenvalues -- 0.55243 0.56593 0.63610 0.64758 0.68508 1 1 C 1S 0.00000 -0.00038 0.00000 -0.04049 -0.08466 2 2S 0.00000 -0.00089 0.00000 -0.69535 0.04651 3 2PX 0.00000 -0.39805 0.00000 0.00111 0.00552 4 2PY 0.00000 -0.00468 0.00000 0.08451 -0.66619 5 2PZ 0.73474 0.00000 -0.78053 0.00000 0.00000 6 3S 0.00000 -0.00667 0.00000 1.24906 0.32428 7 3PX 0.00000 0.82316 0.00000 -0.00618 -0.01225 8 3PY 0.00000 0.01484 0.00000 0.19839 0.82121 9 3PZ -0.65140 0.00000 1.13338 0.00000 0.00000 10 4XX 0.00000 -0.00024 0.00000 -0.16777 -0.04768 11 4YY 0.00000 -0.00132 0.00000 -0.08860 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0.00089 0.00151 0.00011 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00129 46 6 H 1S -0.00227 0.03546 0.07547 0.02532 0.00000 47 2S -0.00178 0.02206 0.04667 0.01481 0.00000 48 3PX -0.00024 0.00252 0.00099 0.00138 0.00000 49 3PY -0.00008 0.00087 0.00149 0.00013 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00129 31 32 33 34 35 31 3S 0.20893 32 3PX 0.00000 0.04429 33 3PY 0.00000 0.00000 0.04730 34 3PZ 0.00000 0.00000 0.00000 0.16396 35 4XX -0.00146 0.00000 0.00000 0.00000 0.00104 36 4YY -0.00261 0.00000 0.00000 0.00000 -0.00011 37 4ZZ -0.00778 0.00000 0.00000 0.00000 0.00013 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.04081 0.03308 0.01305 0.00000 0.00160 42 2S 0.02964 0.03270 0.01153 0.00000 0.00176 43 3PX 0.00120 -0.00003 0.00027 0.00000 0.00003 44 3PY 0.00039 0.00024 0.00016 0.00000 -0.00008 45 3PZ 0.00000 0.00000 0.00000 0.00120 0.00000 46 6 H 1S 0.04062 0.03336 0.01294 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0.00000 0.00000 0.00000 0.00000 0.00020 46 6 H 1S -0.00051 -0.00833 0.00005 0.00000 0.00000 47 2S -0.00832 -0.02657 0.00009 0.00000 0.00000 48 3PX 0.00005 0.00009 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.22002 47 2S 0.11233 0.14512 48 3PX 0.00000 0.00000 0.00042 49 3PY 0.00000 0.00000 0.00000 0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71150 3 2PX 0.73588 4 2PY 0.76276 5 2PZ 0.54251 6 3S 0.56254 7 3PX 0.25508 8 3PY 0.21307 9 3PZ 0.44722 10 4XX -0.00492 11 4YY -0.00407 12 4ZZ -0.02552 13 4XY 0.01298 14 4XZ 0.00000 15 4YZ 0.00452 16 2 H 1S 0.53944 17 2S 0.34459 18 3PX 0.00656 19 3PY 0.00375 20 3PZ 0.00287 21 3 H 1S 0.53953 22 2S 0.34475 23 3PX 0.00658 24 3PY 0.00372 25 3PZ 0.00288 26 4 C 1S 1.99178 27 2S 0.71150 28 2PX 0.73588 29 2PY 0.76276 30 2PZ 0.54251 31 3S 0.56254 32 3PX 0.25508 33 3PY 0.21307 34 3PZ 0.44722 35 4XX -0.00492 36 4YY -0.00407 37 4ZZ -0.02552 38 4XY 0.01298 39 4XZ 0.00000 40 4YZ 0.00452 41 5 H 1S 0.53944 42 2S 0.34459 43 3PX 0.00656 44 3PY 0.00375 45 3PZ 0.00287 46 6 H 1S 0.53953 47 2S 0.34475 48 3PX 0.00658 49 3PY 0.00372 50 3PZ 0.00288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827624 0.391031 0.391038 0.668123 -0.036074 -0.036414 2 H 0.391031 0.590152 -0.043448 -0.036074 0.005533 -0.009982 3 H 0.391038 -0.043448 0.590670 -0.036414 -0.009982 0.005596 4 C 0.668123 -0.036074 -0.036414 4.827624 0.391031 0.391038 5 H -0.036074 0.005533 -0.009982 0.391031 0.590152 -0.043448 6 H -0.036414 -0.009982 0.005596 0.391038 -0.043448 0.590670 Mulliken charges: 1 1 C -0.205329 2 H 0.102788 3 H 0.102540 4 C -0.205329 5 H 0.102788 6 H 0.102540 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): = 82.0484 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= -11.9667 YY= -12.1675 ZZ= -14.9875 XY= 0.0122 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0739 YY= 0.8730 ZZ= -1.9469 XY= 0.0122 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= -25.8600 YYYY= -67.1998 ZZZZ= -15.5356 XXXY= 0.0010 XXXZ= 0.0000 YYYX= 0.0501 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2562 XXZZ= -7.5149 YYZZ= -14.5327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0008 N-N= 3.331210547678D+01 E-N=-2.480500174919D+02 KE= 7.780781527237D+01 Symmetry AG KE= 3.947825045393D+01 Symmetry BG KE= 2.667601060962D-32 Symmetry AU KE= 2.066976353506D+00 Symmetry BU KE= 3.626258846493D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.183122 15.874201 2 (BU)--O -10.182373 15.886498 3 (AG)--O -0.752425 1.516552 4 (BU)--O -0.579543 1.303004 5 (BU)--O -0.470582 0.941792 6 (AG)--O -0.406839 1.283137 7 (AG)--O -0.361510 1.065235 8 (AU)--O -0.262861 1.033488 9 (BG)--V 0.012613 1.237419 10 (AG)--V 0.121911 0.893366 11 (BU)--V 0.149944 0.882524 12 (BU)--V 0.164795 1.132389 13 (AG)--V 0.244565 0.936714 14 (BU)--V 0.319386 1.120812 15 (AG)--V 0.477750 1.444850 16 (AU)--V 0.552433 2.007428 17 (BU)--V 0.565926 1.545158 18 (BG)--V 0.636102 2.245999 19 (AG)--V 0.647583 1.527474 20 (BU)--V 0.685079 2.608264 21 (BU)--V 0.845782 2.365008 22 (AG)--V 0.852489 2.711803 23 (BU)--V 0.916900 2.596279 24 (AG)--V 0.928416 2.448471 25 (BU)--V 1.092782 2.264181 26 (AG)--V 1.218995 2.179010 27 (BG)--V 1.383561 2.397624 28 (AU)--V 1.390814 2.504860 29 (AU)--V 1.517928 2.502061 30 (AG)--V 1.864672 2.997011 31 (BU)--V 1.892750 3.070665 32 (AG)--V 1.948276 3.118913 33 (AG)--V 2.004500 2.959352 34 (BU)--V 2.053194 3.171825 35 (BG)--V 2.132060 3.100630 36 (BU)--V 2.240423 3.109083 37 (AU)--V 2.363498 3.245924 38 (BG)--V 2.485380 3.395520 39 (BU)--V 2.507235 4.082288 40 (BG)--V 2.590659 3.644021 41 (AU)--V 2.712200 3.696463 42 (AG)--V 2.724071 3.999598 43 (AG)--V 2.759556 3.776706 44 (BU)--V 2.985564 4.375814 45 (AG)--V 3.236823 4.734778 46 (BU)--V 3.362929 5.164077 47 (BU)--V 3.545653 5.678095 48 (AG)--V 3.747294 5.415801 49 (AG)--V 4.166955 10.002376 50 (BU)--V 4.499071 9.489157 Total kinetic energy from orbitals= 7.780781527237D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Ethene Optimisation Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.04913 2 C 1 S Val( 2S) 1.07554 -0.22497 3 C 1 S Ryd( 3S) 0.00085 1.04101 4 C 1 S Ryd( 4S) 0.00001 4.06075 5 C 1 px Val( 2p) 1.21788 -0.03186 6 C 1 px Ryd( 3p) 0.00303 0.91262 7 C 1 py Val( 2p) 1.12920 -0.03946 8 C 1 py Ryd( 3p) 0.00325 0.53174 9 C 1 pz Val( 2p) 0.99740 -0.10671 10 C 1 pz Ryd( 3p) 0.00176 0.58241 11 C 1 dxy Ryd( 3d) 0.00080 2.65527 12 C 1 dxz Ryd( 3d) 0.00000 1.88462 13 C 1 dyz Ryd( 3d) 0.00058 1.95925 14 C 1 dx2y2 Ryd( 3d) 0.00051 2.51727 15 C 1 dz2 Ryd( 3d) 0.00042 2.28704 16 H 2 S Val( 1S) 0.78322 0.10115 17 H 2 S Ryd( 2S) 0.00072 0.59793 18 H 2 px Ryd( 2p) 0.00033 2.87597 19 H 2 py Ryd( 2p) 0.00015 2.55301 20 H 2 pz Ryd( 2p) 0.00013 2.21872 21 H 3 S Val( 1S) 0.78355 0.10109 22 H 3 S Ryd( 2S) 0.00074 0.59881 23 H 3 px Ryd( 2p) 0.00034 2.87950 24 H 3 py Ryd( 2p) 0.00015 2.54968 25 H 3 pz Ryd( 2p) 0.00013 2.21889 26 C 4 S Cor( 1S) 1.99931 -10.04913 27 C 4 S Val( 2S) 1.07554 -0.22497 28 C 4 S Ryd( 3S) 0.00085 1.04101 29 C 4 S Ryd( 4S) 0.00001 4.06075 30 C 4 px Val( 2p) 1.21788 -0.03186 31 C 4 px Ryd( 3p) 0.00303 0.91262 32 C 4 py Val( 2p) 1.12920 -0.03946 33 C 4 py Ryd( 3p) 0.00325 0.53174 34 C 4 pz Val( 2p) 0.99740 -0.10671 35 C 4 pz Ryd( 3p) 0.00176 0.58241 36 C 4 dxy Ryd( 3d) 0.00080 2.65527 37 C 4 dxz Ryd( 3d) 0.00000 1.88462 38 C 4 dyz Ryd( 3d) 0.00058 1.95925 39 C 4 dx2y2 Ryd( 3d) 0.00051 2.51727 40 C 4 dz2 Ryd( 3d) 0.00042 2.28704 41 H 5 S Val( 1S) 0.78322 0.10115 42 H 5 S Ryd( 2S) 0.00072 0.59793 43 H 5 px Ryd( 2p) 0.00033 2.87597 44 H 5 py Ryd( 2p) 0.00015 2.55301 45 H 5 pz Ryd( 2p) 0.00013 2.21872 46 H 6 S Val( 1S) 0.78355 0.10109 47 H 6 S Ryd( 2S) 0.00074 0.59881 48 H 6 px Ryd( 2p) 0.00034 2.87950 49 H 6 py Ryd( 2p) 0.00015 2.54968 50 H 6 pz Ryd( 2p) 0.00013 2.21889 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.43054 1.99931 4.42002 0.01121 6.43054 H 2 0.21544 0.00000 0.78322 0.00133 0.78456 H 3 0.21510 0.00000 0.78355 0.00135 0.78490 C 4 -0.43054 1.99931 4.42002 0.01121 6.43054 H 5 0.21544 0.00000 0.78322 0.00133 0.78456 H 6 0.21510 0.00000 0.78355 0.00135 0.78490 ======================================================================= * Total * 0.00000 3.99862 11.97360 0.02778 16.00000 Natural Population -------------------------------------------------------- Core 3.99862 ( 99.9655% of 4) Valence 11.97360 ( 99.7800% of 12) Natural Minimal Basis 15.97222 ( 99.8264% of 16) Natural Rydberg Basis 0.02778 ( 0.1736% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.34)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.78) C 4 [core]2S( 1.08)2p( 3.34)3p( 0.01) H 5 1S( 0.78) H 6 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.95102 0.04898 2 6 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99863 ( 99.966% of 4) Valence Lewis 11.95239 ( 99.603% of 12) ================== ============================ Total Lewis 15.95102 ( 99.694% of 16) ----------------------------------------------------- Valence non-Lewis 0.03596 ( 0.225% of 16) Rydberg non-Lewis 0.01302 ( 0.081% of 16) ================== ============================ Total non-Lewis 0.04898 ( 0.306% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98904) BD ( 1) C 1 - H 2 ( 60.85%) 0.7801* C 1 s( 31.13%)p 2.21( 68.82%)d 0.00( 0.05%) -0.0002 0.5579 0.0094 0.0003 0.7058 -0.0058 0.4357 0.0150 0.0000 0.0000 0.0156 0.0000 0.0000 0.0094 -0.0116 ( 39.15%) 0.6257* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 -0.0197 -0.0107 0.0000 2. (1.98899) BD ( 1) C 1 - H 3 ( 60.84%) 0.7800* C 1 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) 0.0002 -0.5567 -0.0095 -0.0003 0.7080 -0.0057 -0.4335 -0.0151 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0096 0.0116 ( 39.16%) 0.6258* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 -0.0198 0.0105 0.0000 3. (1.99948) BD ( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0419 0.0000 0.0000 -0.0240 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0419 0.0000 0.0000 0.0240 0.0000 0.0000 4. (1.99685) BD ( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 37.88%)p 1.64( 62.08%)d 0.00( 0.04%) 0.0001 0.6151 -0.0216 -0.0006 0.0007 0.0003 -0.7869 -0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0101 ( 50.00%) 0.7071* C 4 s( 37.88%)p 1.64( 62.08%)d 0.00( 0.04%) 0.0001 0.6151 -0.0216 -0.0006 -0.0007 -0.0003 0.7869 0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0101 5. (1.98904) BD ( 1) C 4 - H 5 ( 60.85%) 0.7801* C 4 s( 31.13%)p 2.21( 68.82%)d 0.00( 0.05%) 0.0002 -0.5579 -0.0094 -0.0003 0.7058 -0.0058 0.4357 0.0150 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0094 0.0116 ( 39.15%) 0.6257* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 -0.0197 -0.0107 0.0000 6. (1.98899) BD ( 1) C 4 - H 6 ( 60.84%) 0.7800* C 4 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) -0.0002 0.5567 0.0095 0.0003 0.7080 -0.0057 -0.4335 -0.0151 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0096 -0.0116 ( 39.16%) 0.6258* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 -0.0198 0.0105 0.0000 7. (1.99931) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99931) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00328) RY*( 1) C 1 s( 0.00%)p 1.00( 91.93%)d 0.09( 8.07%) 0.0000 0.0001 0.0016 0.0001 -0.0140 -0.9587 -0.0002 -0.0010 0.0000 0.0000 0.2840 0.0000 0.0000 -0.0009 0.0004 10. (0.00134) RY*( 2) C 1 s( 13.10%)p 6.62( 86.67%)d 0.02( 0.23%) 0.0000 0.0077 0.3578 -0.0539 0.0002 -0.0009 -0.0513 0.9296 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0141 -0.0462 11. (0.00000) RY*( 3) C 1 s( 87.07%)p 0.15( 12.93%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) C 1 s( 99.75%)p 0.00( 0.25%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 8.12%)d11.32( 91.88%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 18. (0.00001) RY*(10) C 1 s( 0.07%)p 2.83( 0.19%)d99.99( 99.75%) 19. (0.00075) RY*( 1) H 2 s( 96.69%)p 0.03( 3.31%) -0.0022 0.9833 0.0469 -0.1759 0.0000 20. (0.00013) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 21. (0.00004) RY*( 3) H 2 s( 3.21%)p30.14( 96.79%) 22. (0.00001) RY*( 4) H 2 s( 0.15%)p99.99( 99.85%) 23. (0.00076) RY*( 1) H 3 s( 96.59%)p 0.04( 3.41%) -0.0022 0.9828 -0.0468 -0.1787 0.0000 24. (0.00013) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 25. (0.00004) RY*( 3) H 3 s( 3.30%)p29.30( 96.70%) 26. (0.00001) RY*( 4) H 3 s( 0.16%)p99.99( 99.84%) 27. (0.00328) RY*( 1) C 4 s( 0.00%)p 1.00( 91.93%)d 0.09( 8.07%) 0.0000 0.0001 0.0016 0.0001 0.0140 0.9587 0.0002 0.0010 0.0000 0.0000 0.2840 0.0000 0.0000 -0.0009 0.0004 28. (0.00134) RY*( 2) C 4 s( 13.10%)p 6.62( 86.67%)d 0.02( 0.23%) 0.0000 0.0077 0.3578 -0.0539 -0.0002 0.0009 0.0513 -0.9296 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0141 -0.0462 29. (0.00000) RY*( 3) C 4 s( 87.07%)p 0.15( 12.93%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) C 4 s( 99.75%)p 0.00( 0.25%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) C 4 s( 0.00%)p 1.00( 8.12%)d11.32( 91.88%) 33. (0.00000) RY*( 7) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 35. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 36. (0.00001) RY*(10) C 4 s( 0.07%)p 2.83( 0.19%)d99.99( 99.75%) 37. (0.00075) RY*( 1) H 5 s( 96.69%)p 0.03( 3.31%) -0.0022 0.9833 -0.0469 0.1759 0.0000 38. (0.00013) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 39. (0.00004) RY*( 3) H 5 s( 3.21%)p30.14( 96.79%) 40. (0.00001) RY*( 4) H 5 s( 0.15%)p99.99( 99.85%) 41. (0.00076) RY*( 1) H 6 s( 96.59%)p 0.04( 3.41%) -0.0022 0.9828 0.0468 0.1787 0.0000 42. (0.00013) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 43. (0.00004) RY*( 3) H 6 s( 3.30%)p29.30( 96.70%) 44. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 45. (0.00814) BD*( 1) C 1 - H 2 ( 39.15%) 0.6257* C 1 s( 31.13%)p 2.21( 68.82%)d 0.00( 0.05%) 0.0002 -0.5579 -0.0094 -0.0003 -0.7058 0.0058 -0.4357 -0.0150 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0094 0.0116 ( 60.85%) -0.7801* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 0.0197 0.0107 0.0000 46. (0.00818) BD*( 1) C 1 - H 3 ( 39.16%) 0.6258* C 1 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) -0.0002 0.5567 0.0095 0.0003 -0.7080 0.0057 0.4335 0.0151 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0096 -0.0116 ( 60.84%) -0.7800* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 0.0198 -0.0105 0.0000 47. (0.00000) BD*( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 48. (0.00332) BD*( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 37.88%)p 1.64( 62.08%)d 0.00( 0.04%) 0.0001 0.6151 -0.0216 -0.0006 0.0007 0.0003 -0.7869 -0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0101 ( 50.00%) -0.7071* C 4 s( 37.88%)p 1.64( 62.08%)d 0.00( 0.04%) 0.0001 0.6151 -0.0216 -0.0006 -0.0007 -0.0003 0.7869 0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0101 49. (0.00814) BD*( 1) C 4 - H 5 ( 39.15%) 0.6257* C 4 s( 31.13%)p 2.21( 68.82%)d 0.00( 0.05%) -0.0002 0.5579 0.0094 0.0003 -0.7058 0.0058 -0.4357 -0.0150 0.0000 0.0000 0.0156 0.0000 0.0000 0.0094 -0.0116 ( 60.85%) -0.7801* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 0.0197 0.0107 0.0000 50. (0.00818) BD*( 1) C 4 - H 6 ( 39.16%) 0.6258* C 4 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) 0.0002 -0.5567 -0.0095 -0.0003 -0.7080 0.0057 0.4335 0.0151 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0096 0.0116 ( 60.84%) -0.7800* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 0.0198 -0.0105 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 30.2 90.0 32.8 2.5 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 150.1 90.0 147.4 2.7 -- -- -- 3. BD ( 1) C 1 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 4 - H 5 90.0 210.2 90.0 212.8 2.5 -- -- -- 6. BD ( 1) C 4 - H 6 90.0 330.1 90.0 327.4 2.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) C 4 1.22 1.62 0.040 1. BD ( 1) C 1 - H 2 / 28. RY*( 2) C 4 0.58 1.16 0.023 1. BD ( 1) C 1 - H 2 / 48. BD*( 2) C 1 - C 4 0.78 1.16 0.027 1. BD ( 1) C 1 - H 2 / 49. BD*( 1) C 4 - H 5 3.73 1.04 0.056 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) C 4 1.22 1.62 0.040 2. BD ( 1) C 1 - H 3 / 28. RY*( 2) C 4 0.58 1.16 0.023 2. BD ( 1) C 1 - H 3 / 48. BD*( 2) C 1 - C 4 0.76 1.16 0.027 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) C 4 - H 6 3.74 1.04 0.056 4. BD ( 2) C 1 - C 4 / 45. BD*( 1) C 1 - H 2 0.85 1.23 0.029 4. BD ( 2) C 1 - C 4 / 46. BD*( 1) C 1 - H 3 0.85 1.23 0.029 4. BD ( 2) C 1 - C 4 / 49. BD*( 1) C 4 - H 5 0.85 1.23 0.029 4. BD ( 2) C 1 - C 4 / 50. BD*( 1) C 4 - H 6 0.85 1.23 0.029 5. BD ( 1) C 4 - H 5 / 9. RY*( 1) C 1 1.22 1.62 0.040 5. BD ( 1) C 4 - H 5 / 10. RY*( 2) C 1 0.58 1.16 0.023 5. BD ( 1) C 4 - H 5 / 45. BD*( 1) C 1 - H 2 3.73 1.04 0.056 5. BD ( 1) C 4 - H 5 / 48. BD*( 2) C 1 - C 4 0.78 1.16 0.027 6. BD ( 1) C 4 - H 6 / 9. RY*( 1) C 1 1.22 1.62 0.040 6. BD ( 1) C 4 - H 6 / 10. RY*( 2) C 1 0.58 1.16 0.023 6. BD ( 1) C 4 - H 6 / 46. BD*( 1) C 1 - H 3 3.74 1.04 0.056 6. BD ( 1) C 4 - H 6 / 48. BD*( 2) C 1 - C 4 0.76 1.16 0.027 7. CR ( 1) C 1 / 28. RY*( 2) C 4 2.82 10.68 0.155 7. CR ( 1) C 1 / 48. BD*( 2) C 1 - C 4 0.61 10.69 0.072 7. CR ( 1) C 1 / 49. BD*( 1) C 4 - H 5 0.64 10.56 0.074 7. CR ( 1) C 1 / 50. BD*( 1) C 4 - H 6 0.63 10.56 0.073 8. CR ( 1) C 4 / 10. RY*( 2) C 1 2.82 10.68 0.155 8. CR ( 1) C 4 / 45. BD*( 1) C 1 - H 2 0.64 10.56 0.074 8. CR ( 1) C 4 / 46. BD*( 1) C 1 - H 3 0.63 10.56 0.073 8. CR ( 1) C 4 / 48. BD*( 2) C 1 - C 4 0.61 10.69 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - H 2 1.98904 -0.52351 49(v),27(v),48(g),28(v) 2. BD ( 1) C 1 - H 3 1.98899 -0.52290 50(v),27(v),48(g),28(v) 3. BD ( 1) C 1 - C 4 1.99948 -0.26221 4. BD ( 2) C 1 - C 4 1.99685 -0.71204 45(g),49(g),46(g),50(g) 5. BD ( 1) C 4 - H 5 1.98904 -0.52351 45(v),9(v),48(g),10(v) 6. BD ( 1) C 4 - H 6 1.98899 -0.52290 46(v),9(v),48(g),10(v) 7. CR ( 1) C 1 1.99931 -10.04940 28(v),49(v),50(v),48(g) 8. CR ( 1) C 4 1.99931 -10.04940 10(v),45(v),46(v),48(g) 9. RY*( 1) C 1 0.00328 1.09254 10. RY*( 2) C 1 0.00134 0.63245 11. RY*( 3) C 1 0.00000 0.97703 12. RY*( 4) C 1 0.00000 4.01793 13. RY*( 5) C 1 0.00000 0.58822 14. RY*( 6) C 1 0.00000 2.47019 15. RY*( 7) C 1 0.00000 1.88462 16. RY*( 8) C 1 0.00000 1.95776 17. RY*( 9) C 1 0.00000 2.51196 18. RY*( 10) C 1 0.00001 2.27690 19. RY*( 1) H 2 0.00075 0.67416 20. RY*( 2) H 2 0.00013 2.21872 21. RY*( 3) H 2 0.00004 2.31570 22. RY*( 4) H 2 0.00001 3.03107 23. RY*( 1) H 3 0.00076 0.67701 24. RY*( 2) H 3 0.00013 2.21889 25. RY*( 3) H 3 0.00004 2.31360 26. RY*( 4) H 3 0.00001 3.03141 27. RY*( 1) C 4 0.00328 1.09254 28. RY*( 2) C 4 0.00134 0.63245 29. RY*( 3) C 4 0.00000 0.97703 30. RY*( 4) C 4 0.00000 4.01793 31. RY*( 5) C 4 0.00000 0.58822 32. RY*( 6) C 4 0.00000 2.47019 33. RY*( 7) C 4 0.00000 1.88462 34. RY*( 8) C 4 0.00000 1.95776 35. RY*( 9) C 4 0.00000 2.51196 36. RY*( 10) C 4 0.00001 2.27690 37. RY*( 1) H 5 0.00075 0.67416 38. RY*( 2) H 5 0.00013 2.21872 39. RY*( 3) H 5 0.00004 2.31570 40. RY*( 4) H 5 0.00001 3.03107 41. RY*( 1) H 6 0.00076 0.67701 42. RY*( 2) H 6 0.00013 2.21889 43. RY*( 3) H 6 0.00004 2.31360 44. RY*( 4) H 6 0.00001 3.03141 45. BD*( 1) C 1 - H 2 0.00814 0.51458 46. BD*( 1) C 1 - H 3 0.00818 0.51443 47. BD*( 1) C 1 - C 4 0.00000 0.04017 48. BD*( 2) C 1 - C 4 0.00332 0.63663 49. BD*( 1) C 4 - H 5 0.00814 0.51458 50. BD*( 1) C 4 - H 6 0.00818 0.51443 ------------------------------- Total Lewis 15.95102 ( 99.6939%) Valence non-Lewis 0.03596 ( 0.2247%) Rydberg non-Lewis 0.01302 ( 0.0814%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 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 0.020425168 0.037051904 0.000000000 2 1 0.002098342 -0.011537429 0.000000000 3 1 -0.011185389 -0.004374971 0.000000000 4 6 -0.020425168 -0.037051904 0.000000000 5 1 -0.002098342 0.011537429 0.000000000 6 1 0.011185389 0.004374971 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037051904 RMS 0.015172342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023977848 RMS 0.008809504 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=-2.95942560D-03 EMin= 2.68137387D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01496387 RMS(Int)= 0.00027129 Iteration 2 RMS(Cart)= 0.00030584 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.35D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01105 0.00000 0.02944 0.02944 2.05145 R2 2.02201 0.01119 0.00000 0.02981 0.02981 2.05181 R3 2.56096 -0.02398 0.00000 -0.04422 -0.04422 2.51674 R4 2.02201 0.01105 0.00000 0.02944 0.02944 2.05145 R5 2.02201 0.01119 0.00000 0.02981 0.02981 2.05181 A1 2.09241 -0.00560 0.00000 -0.03435 -0.03435 2.05807 A2 2.09836 0.00235 0.00000 0.01441 0.01441 2.11277 A3 2.09241 0.00325 0.00000 0.01994 0.01994 2.11235 A4 2.09836 0.00235 0.00000 0.01441 0.01441 2.11277 A5 2.09241 0.00325 0.00000 0.01994 0.01994 2.11235 A6 2.09241 -0.00560 0.00000 -0.03435 -0.03435 2.05807 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 0.023978 0.000450 NO RMS Force 0.008810 0.000300 NO Maximum Displacement 0.021494 0.001800 NO RMS Displacement 0.015005 0.001200 NO Predicted change in Energy=-1.493082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979617 0.769192 0.000000 2 1 0 -4.453835 -0.180565 0.000000 3 1 0 -6.065208 0.749291 0.000000 4 6 0 -4.314148 1.922814 0.000000 5 1 0 -4.839931 2.872570 0.000000 6 1 0 -3.228558 1.942715 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085580 0.000000 3 H 1.085773 1.860418 0.000000 4 C 1.331801 2.108012 2.107930 0.000000 5 H 2.108012 3.077451 2.451453 1.085580 0.000000 6 H 2.107930 2.451453 3.077474 1.085773 1.860418 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 0.665900 0.000000 2 1 0 0.930010 1.225870 0.000000 3 1 0 -0.930408 1.225583 0.000000 4 6 0 0.000000 -0.665900 0.000000 5 1 0 -0.930010 -1.225870 0.000000 6 1 0 0.930408 -1.225583 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8808792 30.2643846 25.0348229 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3716164362 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 6.92D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc2916\Desktop\1styearlab\JC2916_C2H4_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000559 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1715338. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5936829940 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0104 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 0.002056479 0.003881023 0.000000000 2 1 -0.001687991 -0.001473584 0.000000000 3 1 -0.000310148 -0.002222007 0.000000000 4 6 -0.002056479 -0.003881023 0.000000000 5 1 0.001687991 0.001473584 0.000000000 6 1 0.000310148 0.002222007 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003881023 RMS 0.001805723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003013472 RMS 0.001365600 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= -1.67D-03 DEPred=-1.49D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 5.0454D-01 2.8517D-01 Trust test= 1.12D+00 RLast= 9.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37450 R2 0.00274 0.37561 R3 -0.00795 -0.00922 0.56374 R4 0.00220 0.00274 -0.00795 0.37450 R5 0.00274 0.00331 -0.00922 0.00274 0.37561 A1 0.01000 0.00999 -0.02097 0.01000 0.00999 A2 -0.00507 -0.00510 0.01078 -0.00507 -0.00510 A3 -0.00492 -0.00490 0.01019 -0.00492 -0.00490 A4 -0.00507 -0.00510 0.01078 -0.00507 -0.00510 A5 -0.00492 -0.00490 0.01019 -0.00492 -0.00490 A6 0.01000 0.00999 -0.02097 0.01000 0.00999 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 0.15228 A2 0.00346 0.15848 A3 0.00427 -0.00193 0.15767 A4 0.00346 -0.00152 -0.00193 0.15848 A5 0.00427 -0.00193 -0.00233 -0.00193 0.15767 A6 -0.00772 0.00346 0.00427 0.00346 0.00427 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 0.15228 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 0.12939 0.16000 Eigenvalues --- 0.16000 0.16006 0.37224 0.37230 0.37230 Eigenvalues --- 0.38549 0.56901 RFO step: Lambda=-1.62505236D-04 EMin= 2.68137387D-02 Quartic linear search produced a step of 0.14107. Iteration 1 RMS(Cart)= 0.01173588 RMS(Int)= 0.00007257 Iteration 2 RMS(Cart)= 0.00007317 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.46D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 0.00047 0.00415 -0.00117 0.00298 2.05443 R2 2.05181 0.00035 0.00420 -0.00157 0.00263 2.05444 R3 2.51674 -0.00019 -0.00624 0.00350 -0.00273 2.51400 R4 2.05145 0.00047 0.00415 -0.00117 0.00298 2.05443 R5 2.05181 0.00035 0.00420 -0.00157 0.00263 2.05444 A1 2.05807 -0.00301 -0.00485 -0.01833 -0.02318 2.03489 A2 2.11277 0.00148 0.00203 0.00923 0.01126 2.12403 A3 2.11235 0.00153 0.00281 0.00910 0.01192 2.12427 A4 2.11277 0.00148 0.00203 0.00923 0.01126 2.12403 A5 2.11235 0.00153 0.00281 0.00910 0.01192 2.12427 A6 2.05807 -0.00301 -0.00485 -0.01833 -0.02318 2.03489 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 0.003013 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.022758 0.001800 NO RMS Displacement 0.011746 0.001200 NO Predicted change in Energy=-1.078480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979381 0.769890 0.000000 2 1 0 -4.463788 -0.187229 0.000000 3 1 0 -6.066056 0.737247 0.000000 4 6 0 -4.314385 1.922115 0.000000 5 1 0 -4.829978 2.879234 0.000000 6 1 0 -3.227710 1.954758 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087158 0.000000 3 H 1.087165 1.849843 0.000000 4 C 1.330354 2.114628 2.114772 0.000000 5 H 2.114628 3.088250 2.473054 1.087158 0.000000 6 H 2.114772 2.473054 3.088452 1.087165 1.849843 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 0.665177 0.000000 2 1 0 0.924986 1.236415 0.000000 3 1 0 -0.924857 1.236638 0.000000 4 6 0 0.000000 -0.665177 0.000000 5 1 0 -0.924986 -1.236415 0.000000 6 1 0 0.924857 -1.236638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.5420656 30.1127288 24.9796870 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3502878672 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 6.92D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc2916\Desktop\1styearlab\JC2916_C2H4_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000076 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1715338. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5938044328 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0105 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 0.000107570 0.000130510 0.000000000 2 1 -0.000486555 0.000170260 0.000000000 3 1 0.000400804 -0.000318676 0.000000000 4 6 -0.000107570 -0.000130510 0.000000000 5 1 0.000486555 -0.000170260 0.000000000 6 1 -0.000400804 0.000318676 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486555 RMS 0.000248669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464424 RMS 0.000287975 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= -1.21D-04 DEPred=-1.08D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 5.0454D-01 1.2191D-01 Trust test= 1.13D+00 RLast= 4.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38013 R2 0.00818 0.38086 R3 -0.01204 -0.01328 0.56536 R4 0.00783 0.00818 -0.01204 0.38013 R5 0.00818 0.00856 -0.01328 0.00818 0.38086 A1 0.00548 0.00529 -0.02148 0.00548 0.00529 A2 -0.00308 -0.00300 0.01122 -0.00308 -0.00300 A3 -0.00240 -0.00229 0.01025 -0.00240 -0.00229 A4 -0.00308 -0.00300 0.01122 -0.00308 -0.00300 A5 -0.00240 -0.00229 0.01025 -0.00240 -0.00229 A6 0.00548 0.00529 -0.02148 0.00548 0.00529 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 0.14504 A2 0.00729 0.15647 A3 0.00767 -0.00375 0.15608 A4 0.00729 -0.00353 -0.00375 0.15647 A5 0.00767 -0.00375 -0.00392 -0.00375 0.15608 A6 -0.01496 0.00729 0.00767 0.00729 0.00767 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 0.14504 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 0.11113 0.16000 Eigenvalues --- 0.16000 0.16006 0.37230 0.37230 0.37230 Eigenvalues --- 0.40171 0.57271 RFO step: Lambda=-2.61897447D-06 EMin= 2.68137387D-02 Quartic linear search produced a step of 0.14902. Iteration 1 RMS(Cart)= 0.00205263 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.45D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05443 -0.00038 0.00044 -0.00124 -0.00079 2.05364 R2 2.05444 -0.00039 0.00039 -0.00122 -0.00083 2.05362 R3 2.51400 0.00000 -0.00041 -0.00011 -0.00052 2.51349 R4 2.05443 -0.00038 0.00044 -0.00124 -0.00079 2.05364 R5 2.05444 -0.00039 0.00039 -0.00122 -0.00083 2.05362 A1 2.03489 -0.00046 -0.00345 -0.00051 -0.00397 2.03092 A2 2.12403 0.00025 0.00168 0.00039 0.00207 2.12610 A3 2.12427 0.00021 0.00178 0.00012 0.00189 2.12616 A4 2.12403 0.00025 0.00168 0.00039 0.00207 2.12610 A5 2.12427 0.00021 0.00178 0.00012 0.00189 2.12616 A6 2.03489 -0.00046 -0.00345 -0.00051 -0.00397 2.03092 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 0.000464 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.003848 0.001800 NO RMS Displacement 0.002053 0.001200 NO Predicted change in Energy=-3.398785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979283 0.769991 0.000000 2 1 0 -4.465824 -0.187798 0.000000 3 1 0 -6.065455 0.735248 0.000000 4 6 0 -4.314483 1.922014 0.000000 5 1 0 -4.827942 2.879803 0.000000 6 1 0 -3.228311 1.956757 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086738 0.000000 3 H 1.086728 1.846844 0.000000 4 C 1.330081 2.115232 2.115258 0.000000 5 H 2.115232 3.088900 2.475995 1.086738 0.000000 6 H 2.115258 2.475995 3.088927 1.086728 1.846844 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 0.665040 0.000000 2 1 0 0.923443 1.237974 0.000000 3 1 0 -0.923401 1.238022 0.000000 4 6 0 0.000000 -0.665040 0.000000 5 1 0 -0.923443 -1.237974 0.000000 6 1 0 0.923401 -1.238022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0184294 30.0942465 24.9807578 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3566544587 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 6.92D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc2916\Desktop\1styearlab\JC2916_C2H4_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1715338. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -78.5938079565 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0105 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 -0.000063272 -0.000135707 0.000000000 2 1 -0.000036103 0.000044823 0.000000000 3 1 0.000051328 -0.000005108 0.000000000 4 6 0.000063272 0.000135707 0.000000000 5 1 0.000036103 -0.000044823 0.000000000 6 1 -0.000051328 0.000005108 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135707 RMS 0.000056167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107157 RMS 0.000039666 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.52D-06 DEPred=-3.40D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-03 DXNew= 5.0454D-01 2.1245D-02 Trust test= 1.04D+00 RLast= 7.08D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37208 R2 0.00024 0.37303 R3 -0.00260 -0.00367 0.56754 R4 -0.00022 0.00024 -0.00260 0.37208 R5 0.00024 0.00073 -0.00367 0.00024 0.37303 A1 0.00249 0.00273 -0.01516 0.00249 0.00273 A2 -0.00117 -0.00130 0.00765 -0.00117 -0.00130 A3 -0.00132 -0.00142 0.00751 -0.00132 -0.00142 A4 -0.00117 -0.00130 0.00765 -0.00117 -0.00130 A5 -0.00132 -0.00142 0.00751 -0.00132 -0.00142 A6 0.00249 0.00273 -0.01516 0.00249 0.00273 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 0.14464 A2 0.00773 0.15610 A3 0.00763 -0.00384 0.15620 A4 0.00773 -0.00390 -0.00384 0.15610 A5 0.00763 -0.00384 -0.00380 -0.00384 0.15620 A6 -0.01536 0.00773 0.00763 0.00773 0.00763 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 0.14464 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 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.11210 0.15998 Eigenvalues --- 0.16000 0.16000 0.37179 0.37230 0.37230 Eigenvalues --- 0.37389 0.56930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.49534877D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04020 -0.04020 Iteration 1 RMS(Cart)= 0.00009599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.85D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 -0.00006 -0.00003 -0.00012 -0.00015 2.05349 R2 2.05362 -0.00005 -0.00003 -0.00010 -0.00013 2.05348 R3 2.51349 0.00011 -0.00002 0.00020 0.00018 2.51367 R4 2.05364 -0.00006 -0.00003 -0.00012 -0.00015 2.05349 R5 2.05362 -0.00005 -0.00003 -0.00010 -0.00013 2.05348 A1 2.03092 -0.00001 -0.00016 0.00009 -0.00007 2.03085 A2 2.12610 0.00001 0.00008 -0.00002 0.00006 2.12616 A3 2.12616 0.00000 0.00008 -0.00007 0.00001 2.12617 A4 2.12610 0.00001 0.00008 -0.00002 0.00006 2.12616 A5 2.12616 0.00000 0.00008 -0.00007 0.00001 2.12617 A6 2.03092 -0.00001 -0.00016 0.00009 -0.00007 2.03085 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 0.000107 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-2.633678D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0867 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3301 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0867 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0867 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.3631 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8168 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8201 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8168 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8201 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.3631 -DE/DX = 0.0 ! ! 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 -4.979283 0.769991 0.000000 2 1 0 -4.465824 -0.187798 0.000000 3 1 0 -6.065455 0.735248 0.000000 4 6 0 -4.314483 1.922014 0.000000 5 1 0 -4.827942 2.879803 0.000000 6 1 0 -3.228311 1.956757 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086738 0.000000 3 H 1.086728 1.846844 0.000000 4 C 1.330081 2.115232 2.115258 0.000000 5 H 2.115232 3.088900 2.475995 1.086738 0.000000 6 H 2.115258 2.475995 3.088927 1.086728 1.846844 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 0.665040 0.000000 2 1 0 0.923443 1.237974 0.000000 3 1 0 -0.923401 1.238022 0.000000 4 6 0 0.000000 -0.665040 0.000000 5 1 0 -0.923443 -1.237974 0.000000 6 1 0 0.923401 -1.238022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0184294 30.0942465 24.9807578 ********************************************************************** 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) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18441 -10.18351 -0.75518 -0.57651 -0.46398 Alpha occ. eigenvalues -- -0.41579 -0.35180 -0.26746 Alpha virt. eigenvalues -- 0.01742 0.12234 0.14052 0.15811 0.24446 Alpha virt. eigenvalues -- 0.33135 0.47287 0.54825 0.56357 0.63742 Alpha virt. eigenvalues -- 0.65373 0.69921 0.83095 0.84450 0.91313 Alpha virt. eigenvalues -- 0.92165 1.10263 1.18869 1.38515 1.39108 Alpha virt. eigenvalues -- 1.52938 1.83790 1.88802 1.95890 2.03735 Alpha virt. eigenvalues -- 2.04249 2.12960 2.21375 2.36501 2.44602 Alpha virt. eigenvalues -- 2.50925 2.62266 2.67895 2.67991 2.75748 Alpha virt. eigenvalues -- 3.02285 3.16828 3.33744 3.46984 3.76866 Alpha virt. eigenvalues -- 4.17891 4.49563 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18441 -10.18351 -0.75518 -0.57651 -0.46398 1 1 C 1S 0.70179 0.70215 -0.16091 -0.12355 0.00000 2 2S 0.03433 0.03507 0.31188 0.25037 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32747 4 2PY 0.00033 -0.00024 -0.10535 0.16869 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00593 -0.01248 0.22624 0.22826 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.11513 8 3PY -0.00064 0.00226 -0.00757 0.05969 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00676 -0.00628 -0.00962 0.00406 0.00000 11 4YY -0.00663 -0.00610 0.00518 -0.01360 0.00000 12 4ZZ -0.00699 -0.00680 -0.01672 -0.01098 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00244 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00033 -0.00028 0.08670 0.14823 0.15616 17 2S 0.00150 0.00139 0.02266 0.07460 0.11838 18 3PX 0.00010 0.00023 -0.00757 -0.00990 -0.00316 19 3PY -0.00001 0.00009 -0.00621 -0.00380 -0.00615 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00033 -0.00028 0.08670 0.14824 -0.15615 22 2S 0.00150 0.00139 0.02266 0.07460 -0.11837 23 3PX -0.00010 -0.00023 0.00757 0.00990 -0.00316 24 3PY -0.00001 0.00009 -0.00621 -0.00380 0.00615 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S 0.70179 -0.70215 -0.16091 0.12355 0.00000 27 2S 0.03433 -0.03507 0.31188 -0.25037 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.32747 29 2PY -0.00033 -0.00024 0.10535 0.16869 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00593 0.01248 0.22624 -0.22826 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.11513 33 3PY 0.00064 0.00226 0.00757 0.05969 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00676 0.00628 -0.00962 -0.00406 0.00000 36 4YY -0.00663 0.00610 0.00518 0.01360 0.00000 37 4ZZ -0.00699 0.00680 -0.01672 0.01098 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 -0.00244 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08670 -0.14823 -0.15616 42 2S 0.00150 -0.00139 0.02266 -0.07460 -0.11838 43 3PX -0.00010 0.00023 0.00757 -0.00990 -0.00316 44 3PY 0.00001 0.00009 0.00621 -0.00380 -0.00615 45 3PZ 0.00000 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0.00120 46 6 H 1S -0.00205 0.03321 0.07075 0.02648 0.00000 47 2S -0.00171 0.02134 0.04605 0.01584 0.00000 48 3PX -0.00021 0.00233 0.00084 0.00142 0.00000 49 3PY -0.00008 0.00094 0.00155 0.00004 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 31 32 33 34 35 31 3S 0.20712 32 3PX 0.00000 0.04840 33 3PY 0.00000 0.00000 0.04433 34 3PZ 0.00000 0.00000 0.00000 0.15865 35 4XX -0.00164 0.00000 0.00000 0.00000 0.00107 36 4YY -0.00221 0.00000 0.00000 0.00000 -0.00010 37 4ZZ -0.00777 0.00000 0.00000 0.00000 0.00015 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03959 0.03392 0.01371 0.00000 0.00151 42 2S 0.02980 0.03477 0.01200 0.00000 0.00175 43 3PX 0.00116 -0.00003 0.00028 0.00000 0.00003 44 3PY 0.00042 0.00026 0.00011 0.00000 -0.00008 45 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 46 6 H 1S 0.03959 0.03392 0.01371 0.00000 0.00151 47 2S 0.02981 0.03477 0.01200 0.00000 0.00175 48 3PX 0.00116 -0.00003 0.00028 0.00000 0.00003 49 3PY 0.00042 0.00026 0.00011 0.00000 -0.00008 50 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 36 37 38 39 40 36 4YY 0.00069 37 4ZZ 0.00010 0.00099 38 4XY 0.00000 0.00000 0.00151 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 41 5 H 1S -0.00105 -0.00071 0.00306 0.00000 0.00000 42 2S -0.00129 -0.00081 0.00074 0.00000 0.00000 43 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 44 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 46 6 H 1S -0.00105 -0.00071 0.00306 0.00000 0.00000 47 2S -0.00129 -0.00081 0.00074 0.00000 0.00000 48 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 49 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 41 42 43 44 45 41 5 H 1S 0.21783 42 2S 0.11368 0.14992 43 3PX 0.00000 0.00000 0.00040 44 3PY 0.00000 0.00000 0.00000 0.00026 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 46 6 H 1S -0.00052 -0.00858 0.00005 0.00000 0.00000 47 2S -0.00858 -0.02820 0.00010 0.00000 0.00000 48 3PX 0.00005 0.00010 0.00001 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21783 47 2S 0.11368 0.14992 48 3PX 0.00000 0.00000 0.00040 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71062 3 2PX 0.72473 4 2PY 0.76830 5 2PZ 0.54928 6 3S 0.56033 7 3PX 0.26531 8 3PY 0.20770 9 3PZ 0.44041 10 4XX -0.00611 11 4YY -0.00289 12 4ZZ -0.02561 13 4XY 0.01361 14 4XZ 0.00000 15 4YZ 0.00496 16 2 H 1S 0.53360 17 2S 0.35248 18 3PX 0.00628 19 3PY 0.00376 20 3PZ 0.00268 21 3 H 1S 0.53360 22 2S 0.35247 23 3PX 0.00628 24 3PY 0.00376 25 3PZ 0.00268 26 4 C 1S 1.99178 27 2S 0.71062 28 2PX 0.72473 29 2PY 0.76830 30 2PZ 0.54928 31 3S 0.56033 32 3PX 0.26531 33 3PY 0.20770 34 3PZ 0.44041 35 4XX -0.00611 36 4YY -0.00289 37 4ZZ -0.02561 38 4XY 0.01361 39 4XZ 0.00000 40 4YZ 0.00496 41 5 H 1S 0.53360 42 2S 0.35248 43 3PX 0.00628 44 3PY 0.00376 45 3PZ 0.00268 46 6 H 1S 0.53360 47 2S 0.35247 48 3PX 0.00628 49 3PY 0.00376 50 3PZ 0.00268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817396 0.388066 0.388067 0.679410 -0.035267 -0.035264 2 H 0.388066 0.595972 -0.045569 -0.035267 0.005417 -0.009822 3 H 0.388067 -0.045569 0.595964 -0.035264 -0.009822 0.005416 4 C 0.679410 -0.035267 -0.035264 4.817396 0.388066 0.388067 5 H -0.035267 0.005417 -0.009822 0.388066 0.595972 -0.045569 6 H -0.035264 -0.009822 0.005416 0.388067 -0.045569 0.595964 Mulliken charges: 1 1 C -0.202410 2 H 0.101203 3 H 0.101207 4 C -0.202410 5 H 0.101203 6 H 0.101207 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): = 82.1327 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= -12.1395 YY= -12.0279 ZZ= -14.9824 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9104 YY= 1.0220 ZZ= -1.9325 XY= -0.0001 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= -26.4219 YYYY= -66.8759 ZZZZ= -15.4668 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3062 XXZZ= -7.5733 YYZZ= -14.5909 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 3.335665445869D+01 E-N=-2.481221868589D+02 KE= 7.778059394187D+01 Symmetry AG KE= 3.948535157892D+01 Symmetry BG KE=-5.322347329354D-33 Symmetry AU KE= 2.084509751327D+00 Symmetry BU KE= 3.621073261161D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184408 15.873033 2 (BU)--O -10.183510 15.887367 3 (AG)--O -0.755185 1.546617 4 (BU)--O -0.576507 1.281932 5 (BU)--O -0.463979 0.936067 6 (AG)--O -0.415787 1.277487 7 (AG)--O -0.351802 1.045538 8 (AU)--O -0.267464 1.042255 9 (BG)--V 0.017421 1.234052 10 (AG)--V 0.122342 0.901142 11 (BU)--V 0.140520 0.903351 12 (BU)--V 0.158107 1.135819 13 (AG)--V 0.244465 0.961959 14 (BU)--V 0.331350 1.097774 15 (AG)--V 0.472866 1.436006 16 (AU)--V 0.548245 1.987514 17 (BU)--V 0.563569 1.546143 18 (BG)--V 0.637424 2.262035 19 (AG)--V 0.653729 1.524524 20 (BU)--V 0.699206 2.574110 21 (BU)--V 0.830953 2.316940 22 (AG)--V 0.844498 2.723158 23 (BU)--V 0.913134 2.624918 24 (AG)--V 0.921654 2.447065 25 (BU)--V 1.102633 2.328099 26 (AG)--V 1.188688 2.129587 27 (BG)--V 1.385153 2.397117 28 (AU)--V 1.391078 2.513675 29 (AU)--V 1.529376 2.507065 30 (AG)--V 1.837900 2.966054 31 (BU)--V 1.888024 3.086308 32 (AG)--V 1.958904 3.112586 33 (BU)--V 2.037351 3.153390 34 (AG)--V 2.042487 2.990738 35 (BG)--V 2.129598 3.085781 36 (BU)--V 2.213746 3.060477 37 (AU)--V 2.365010 3.246867 38 (BG)--V 2.446020 3.349586 39 (BU)--V 2.509248 4.094090 40 (BG)--V 2.622656 3.690898 41 (AU)--V 2.678949 3.661231 42 (AG)--V 2.679907 3.925222 43 (AG)--V 2.757484 3.780266 44 (BU)--V 3.022852 4.514734 45 (AG)--V 3.168278 4.651322 46 (BU)--V 3.337437 5.073925 47 (BU)--V 3.469842 5.493364 48 (AG)--V 3.768656 5.396870 49 (AG)--V 4.178907 10.001203 50 (BU)--V 4.495629 9.539443 Total kinetic energy from orbitals= 7.778059394186D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Ethene Optimisation Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99921 -10.04736 2 C 1 S Val( 2S) 1.06981 -0.22271 3 C 1 S Ryd( 3S) 0.00121 1.02128 4 C 1 S Ryd( 4S) 0.00001 4.07928 5 C 1 px Val( 2p) 1.21408 -0.03967 6 C 1 px Ryd( 3p) 0.00324 0.89998 7 C 1 py Val( 2p) 1.14147 -0.03951 8 C 1 py Ryd( 3p) 0.00349 0.53143 9 C 1 pz Val( 2p) 0.99770 -0.10570 10 C 1 pz Ryd( 3p) 0.00142 0.58056 11 C 1 dxy Ryd( 3d) 0.00080 2.67621 12 C 1 dxz Ryd( 3d) 0.00000 1.86950 13 C 1 dyz Ryd( 3d) 0.00065 1.97594 14 C 1 dx2y2 Ryd( 3d) 0.00050 2.48736 15 C 1 dz2 Ryd( 3d) 0.00043 2.27769 16 H 2 S Val( 1S) 0.78166 0.08835 17 H 2 S Ryd( 2S) 0.00074 0.60855 18 H 2 px Ryd( 2p) 0.00032 2.83813 19 H 2 py Ryd( 2p) 0.00016 2.55877 20 H 2 pz Ryd( 2p) 0.00012 2.21072 21 H 3 S Val( 1S) 0.78165 0.08836 22 H 3 S Ryd( 2S) 0.00074 0.60853 23 H 3 px Ryd( 2p) 0.00032 2.83812 24 H 3 py Ryd( 2p) 0.00016 2.55881 25 H 3 pz Ryd( 2p) 0.00012 2.21072 26 C 4 S Cor( 1S) 1.99921 -10.04736 27 C 4 S Val( 2S) 1.06981 -0.22271 28 C 4 S Ryd( 3S) 0.00121 1.02128 29 C 4 S Ryd( 4S) 0.00001 4.07928 30 C 4 px Val( 2p) 1.21408 -0.03967 31 C 4 px Ryd( 3p) 0.00324 0.89998 32 C 4 py Val( 2p) 1.14147 -0.03951 33 C 4 py Ryd( 3p) 0.00349 0.53143 34 C 4 pz Val( 2p) 0.99770 -0.10570 35 C 4 pz Ryd( 3p) 0.00142 0.58056 36 C 4 dxy Ryd( 3d) 0.00080 2.67621 37 C 4 dxz Ryd( 3d) 0.00000 1.86950 38 C 4 dyz Ryd( 3d) 0.00065 1.97594 39 C 4 dx2y2 Ryd( 3d) 0.00050 2.48736 40 C 4 dz2 Ryd( 3d) 0.00043 2.27769 41 H 5 S Val( 1S) 0.78166 0.08835 42 H 5 S Ryd( 2S) 0.00074 0.60855 43 H 5 px Ryd( 2p) 0.00032 2.83813 44 H 5 py Ryd( 2p) 0.00016 2.55877 45 H 5 pz Ryd( 2p) 0.00012 2.21072 46 H 6 S Val( 1S) 0.78165 0.08836 47 H 6 S Ryd( 2S) 0.00074 0.60853 48 H 6 px Ryd( 2p) 0.00032 2.83812 49 H 6 py Ryd( 2p) 0.00016 2.55881 50 H 6 pz Ryd( 2p) 0.00012 2.21072 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.43402 1.99921 4.42307 0.01174 6.43402 H 2 0.21701 0.00000 0.78166 0.00134 0.78299 H 3 0.21701 0.00000 0.78165 0.00134 0.78299 C 4 -0.43402 1.99921 4.42307 0.01174 6.43402 H 5 0.21701 0.00000 0.78166 0.00134 0.78299 H 6 0.21701 0.00000 0.78165 0.00134 0.78299 ======================================================================= * Total * 0.00000 3.99843 11.97275 0.02883 16.00000 Natural Population -------------------------------------------------------- Core 3.99843 ( 99.9606% of 4) Valence 11.97275 ( 99.7729% of 12) Natural Minimal Basis 15.97117 ( 99.8198% of 16) Natural Rydberg Basis 0.02883 ( 0.1802% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.35)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.78) C 4 [core]2S( 1.07)2p( 3.35)3p( 0.01) H 5 1S( 0.78) H 6 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.94274 0.05726 2 6 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99844 ( 99.961% of 4) Valence Lewis 11.94430 ( 99.536% of 12) ================== ============================ Total Lewis 15.94274 ( 99.642% of 16) ----------------------------------------------------- Valence non-Lewis 0.04330 ( 0.271% of 16) Rydberg non-Lewis 0.01397 ( 0.087% of 16) ================== ============================ Total non-Lewis 0.05726 ( 0.358% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98710) BD ( 1) C 1 - H 2 ( 60.94%) 0.7807* C 1 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0002 0.5499 0.0114 0.0003 0.7069 -0.0082 0.4440 0.0127 0.0000 0.0000 0.0154 0.0000 0.0000 0.0086 -0.0117 ( 39.06%) 0.6249* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0192 -0.0114 0.0000 2. (1.98710) BD ( 1) C 1 - H 3 ( 60.94%) 0.7807* C 1 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0002 -0.5499 -0.0114 -0.0003 0.7069 -0.0082 -0.4440 -0.0127 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0086 0.0117 ( 39.06%) 0.6249* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0192 0.0114 0.0000 3. (1.99952) BD ( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0376 0.0000 0.0000 -0.0254 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0376 0.0000 0.0000 0.0254 0.0000 0.0000 4. (1.99639) BD ( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) 0.0001 0.6283 -0.0255 -0.0006 0.0000 0.0000 -0.7761 -0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0103 ( 50.00%) 0.7071* C 4 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) 0.0001 0.6283 -0.0255 -0.0006 0.0000 0.0000 0.7761 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0103 5. (1.98710) BD ( 1) C 4 - H 5 ( 60.94%) 0.7807* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0002 -0.5499 -0.0114 -0.0003 0.7069 -0.0082 0.4440 0.0127 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0086 0.0117 ( 39.06%) 0.6249* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0192 -0.0114 0.0000 6. (1.98710) BD ( 1) C 4 - H 6 ( 60.94%) 0.7807* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0002 0.5499 0.0114 0.0003 0.7069 -0.0082 -0.4440 -0.0127 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0086 -0.0117 ( 39.06%) 0.6249* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0192 0.0114 0.0000 7. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99922) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00346) RY*( 1) C 1 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) 0.0000 0.0000 0.0000 0.0000 0.0174 0.9585 0.0000 0.0000 0.0000 0.0000 -0.2847 0.0000 0.0000 0.0000 0.0000 10. (0.00163) RY*( 2) C 1 s( 15.42%)p 5.47( 84.39%)d 0.01( 0.18%) 0.0000 0.0127 0.3895 -0.0489 0.0000 0.0000 -0.0534 0.9171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 -0.0370 11. (0.00000) RY*( 3) C 1 s( 84.68%)p 0.18( 15.32%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) C 1 s( 99.80%)p 0.00( 0.20%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*( 9) C 1 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 18. (0.00001) RY*(10) C 1 s( 0.06%)p 1.92( 0.12%)d99.99( 99.82%) 19. (0.00075) RY*( 1) H 2 s( 97.86%)p 0.02( 2.14%) -0.0025 0.9892 0.0328 -0.1427 0.0000 20. (0.00012) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 21. (0.00005) RY*( 3) H 2 s( 2.09%)p46.86( 97.91%) 22. (0.00002) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 23. (0.00075) RY*( 1) H 3 s( 97.86%)p 0.02( 2.14%) -0.0025 0.9892 -0.0328 -0.1427 0.0000 24. (0.00012) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 25. (0.00005) RY*( 3) H 3 s( 2.09%)p46.88( 97.91%) 26. (0.00002) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 27. (0.00346) RY*( 1) C 4 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) 0.0000 0.0000 0.0000 0.0000 0.0174 0.9585 0.0000 0.0000 0.0000 0.0000 0.2847 0.0000 0.0000 0.0000 0.0000 28. (0.00163) RY*( 2) C 4 s( 15.42%)p 5.47( 84.39%)d 0.01( 0.18%) 0.0000 0.0127 0.3895 -0.0489 0.0000 0.0000 0.0534 -0.9171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 -0.0370 29. (0.00000) RY*( 3) C 4 s( 84.68%)p 0.18( 15.32%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) C 4 s( 99.80%)p 0.00( 0.20%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) C 4 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%) 33. (0.00000) RY*( 7) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 35. (0.00000) RY*( 9) C 4 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 36. (0.00001) RY*(10) C 4 s( 0.06%)p 1.92( 0.12%)d99.99( 99.82%) 37. (0.00075) RY*( 1) H 5 s( 97.86%)p 0.02( 2.14%) -0.0025 0.9892 -0.0328 0.1427 0.0000 38. (0.00012) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 39. (0.00005) RY*( 3) H 5 s( 2.09%)p46.86( 97.91%) 40. (0.00002) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 41. (0.00075) RY*( 1) H 6 s( 97.86%)p 0.02( 2.14%) -0.0025 0.9892 0.0328 0.1427 0.0000 42. (0.00012) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 43. (0.00005) RY*( 3) H 6 s( 2.09%)p46.88( 97.91%) 44. (0.00002) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 45. (0.00981) BD*( 1) C 1 - H 2 ( 39.06%) 0.6249* C 1 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0002 -0.5499 -0.0114 -0.0003 -0.7069 0.0082 -0.4440 -0.0127 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0086 0.0117 ( 60.94%) -0.7807* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0192 0.0114 0.0000 46. (0.00980) BD*( 1) C 1 - H 3 ( 39.06%) 0.6249* C 1 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0002 0.5499 0.0114 0.0003 -0.7069 0.0082 0.4440 0.0127 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0086 -0.0117 ( 60.94%) -0.7807* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0192 -0.0114 0.0000 47. (0.00000) BD*( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 48. (0.00408) BD*( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) -0.0001 -0.6283 0.0255 0.0006 0.0000 0.0000 0.7761 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0103 ( 50.00%) -0.7071* C 4 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) -0.0001 -0.6283 0.0255 0.0006 0.0000 0.0000 -0.7761 -0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0103 49. (0.00981) BD*( 1) C 4 - H 5 ( 39.06%) 0.6249* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0002 0.5499 0.0114 0.0003 -0.7069 0.0082 -0.4440 -0.0127 0.0000 0.0000 0.0154 0.0000 0.0000 0.0086 -0.0117 ( 60.94%) -0.7807* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0192 0.0114 0.0000 50. (0.00980) BD*( 1) C 4 - H 6 ( 39.06%) 0.6249* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0002 -0.5499 -0.0114 -0.0003 -0.7069 0.0082 0.4440 0.0127 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0086 0.0117 ( 60.94%) -0.7807* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0192 -0.0114 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 31.8 90.0 33.2 1.4 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 148.2 90.0 146.8 1.4 -- -- -- 3. BD ( 1) C 1 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 4 - H 5 90.0 211.8 90.0 213.2 1.4 -- -- -- 6. BD ( 1) C 4 - H 6 90.0 328.2 90.0 326.8 1.4 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) C 4 1.29 1.60 0.041 1. BD ( 1) C 1 - H 2 / 28. RY*( 2) C 4 0.70 1.14 0.025 1. BD ( 1) C 1 - H 2 / 48. BD*( 2) C 1 - C 4 0.99 1.20 0.031 1. BD ( 1) C 1 - H 2 / 49. BD*( 1) C 4 - H 5 4.38 1.00 0.059 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) C 4 1.29 1.60 0.041 2. BD ( 1) C 1 - H 3 / 28. RY*( 2) C 4 0.70 1.14 0.025 2. BD ( 1) C 1 - H 3 / 48. BD*( 2) C 1 - C 4 0.99 1.20 0.031 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) C 4 - H 6 4.38 1.00 0.059 4. BD ( 2) C 1 - C 4 / 45. BD*( 1) C 1 - H 2 0.95 1.22 0.031 4. BD ( 2) C 1 - C 4 / 46. BD*( 1) C 1 - H 3 0.95 1.22 0.031 4. BD ( 2) C 1 - C 4 / 49. BD*( 1) C 4 - H 5 0.95 1.22 0.031 4. BD ( 2) C 1 - C 4 / 50. BD*( 1) C 4 - H 6 0.95 1.22 0.031 5. BD ( 1) C 4 - H 5 / 9. RY*( 1) C 1 1.29 1.60 0.041 5. BD ( 1) C 4 - H 5 / 10. RY*( 2) C 1 0.70 1.14 0.025 5. BD ( 1) C 4 - H 5 / 45. BD*( 1) C 1 - H 2 4.38 1.00 0.059 5. BD ( 1) C 4 - H 5 / 48. BD*( 2) C 1 - C 4 0.99 1.20 0.031 6. BD ( 1) C 4 - H 6 / 9. RY*( 1) C 1 1.29 1.60 0.041 6. BD ( 1) C 4 - H 6 / 10. RY*( 2) C 1 0.70 1.14 0.025 6. BD ( 1) C 4 - H 6 / 46. BD*( 1) C 1 - H 3 4.38 1.00 0.059 6. BD ( 1) C 4 - H 6 / 48. BD*( 2) C 1 - C 4 0.99 1.20 0.031 7. CR ( 1) C 1 / 28. RY*( 2) C 4 3.26 10.67 0.167 7. CR ( 1) C 1 / 48. BD*( 2) C 1 - C 4 0.85 10.73 0.085 7. CR ( 1) C 1 / 49. BD*( 1) C 4 - H 5 0.76 10.53 0.080 7. CR ( 1) C 1 / 50. BD*( 1) C 4 - H 6 0.76 10.53 0.080 8. CR ( 1) C 4 / 10. RY*( 2) C 1 3.26 10.67 0.167 8. CR ( 1) C 4 / 45. BD*( 1) C 1 - H 2 0.76 10.53 0.080 8. CR ( 1) C 4 / 46. BD*( 1) C 1 - H 3 0.76 10.53 0.080 8. CR ( 1) C 4 / 48. BD*( 2) C 1 - C 4 0.85 10.73 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - H 2 1.98710 -0.51521 49(v),27(v),48(g),28(v) 2. BD ( 1) C 1 - H 3 1.98710 -0.51522 50(v),27(v),48(g),28(v) 3. BD ( 1) C 1 - C 4 1.99952 -0.26686 4. BD ( 2) C 1 - C 4 1.99639 -0.73727 46(g),50(g),45(g),49(g) 5. BD ( 1) C 4 - H 5 1.98710 -0.51521 45(v),9(v),48(g),10(v) 6. BD ( 1) C 4 - H 6 1.98710 -0.51522 46(v),9(v),48(g),10(v) 7. CR ( 1) C 1 1.99922 -10.04769 28(v),48(g),50(v),49(v) 8. CR ( 1) C 4 1.99922 -10.04769 10(v),48(g),46(v),45(v) 9. RY*( 1) C 1 0.00346 1.08306 10. RY*( 2) C 1 0.00163 0.62334 11. RY*( 3) C 1 0.00000 0.95818 12. RY*( 4) C 1 0.00000 4.04091 13. RY*( 5) C 1 0.00000 0.58589 14. RY*( 6) C 1 0.00000 2.48838 15. RY*( 7) C 1 0.00000 1.86950 16. RY*( 8) C 1 0.00000 1.97430 17. RY*( 9) C 1 0.00000 2.48167 18. RY*( 10) C 1 0.00001 2.27031 19. RY*( 1) H 2 0.00075 0.66166 20. RY*( 2) H 2 0.00012 2.21072 21. RY*( 3) H 2 0.00005 2.34864 22. RY*( 4) H 2 0.00002 2.98937 23. RY*( 1) H 3 0.00075 0.66163 24. RY*( 2) H 3 0.00012 2.21072 25. RY*( 3) H 3 0.00005 2.34867 26. RY*( 4) H 3 0.00002 2.98939 27. RY*( 1) C 4 0.00346 1.08306 28. RY*( 2) C 4 0.00163 0.62334 29. RY*( 3) C 4 0.00000 0.95818 30. RY*( 4) C 4 0.00000 4.04091 31. RY*( 5) C 4 0.00000 0.58589 32. RY*( 6) C 4 0.00000 2.48838 33. RY*( 7) C 4 0.00000 1.86950 34. RY*( 8) C 4 0.00000 1.97430 35. RY*( 9) C 4 0.00000 2.48167 36. RY*( 10) C 4 0.00001 2.27031 37. RY*( 1) H 5 0.00075 0.66166 38. RY*( 2) H 5 0.00012 2.21072 39. RY*( 3) H 5 0.00005 2.34864 40. RY*( 4) H 5 0.00002 2.98937 41. RY*( 1) H 6 0.00075 0.66163 42. RY*( 2) H 6 0.00012 2.21072 43. RY*( 3) H 6 0.00005 2.34867 44. RY*( 4) H 6 0.00002 2.98939 45. BD*( 1) C 1 - H 2 0.00981 0.48655 46. BD*( 1) C 1 - H 3 0.00980 0.48657 47. BD*( 1) C 1 - C 4 0.00000 0.04808 48. BD*( 2) C 1 - C 4 0.00408 0.68007 49. BD*( 1) C 4 - H 5 0.00981 0.48655 50. BD*( 1) C 4 - H 6 0.00980 0.48657 ------------------------------- Total Lewis 15.94274 ( 99.6421%) Valence non-Lewis 0.04330 ( 0.2706%) Rydberg non-Lewis 0.01397 ( 0.0873%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|C2H4|JC2916|17-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||Ethene Optimisation||0,1|C,-4.979282591,0.7 699912786,0.|H,-4.4658240554,-0.1877975648,0.|H,-6.0654547845,0.735247 9917,0.|C,-4.314483269,1.9220138614,0.|H,-4.8279418046,2.8798027048,0. |H,-3.2283110755,1.9567571483,0.||Version=EM64W-G09RevD.01|State=1-AG| HF=-78.593808|RMSD=1.316e-009|RMSF=5.617e-005|Dipole=0.,0.,0.|Quadrupo le=0.6976778,0.7390596,-1.4367374,0.0359745,0.,0.|PG=C02H [SGH(C2H4)]| |@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:07:29 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc2916\Desktop\1styearlab\JC2916_C2H4_OPT.chk" ------------------- Ethene Optimisation ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.979282591,0.7699912786,0. H,0,-4.4658240554,-0.1877975648,0. H,0,-6.0654547845,0.7352479917,0. C,0,-4.314483269,1.9220138614,0. H,0,-4.8279418046,2.8798027048,0. H,0,-3.2283110755,1.9567571483,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3301 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3631 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8168 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8201 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8168 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.8201 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.3631 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 -4.979283 0.769991 0.000000 2 1 0 -4.465824 -0.187798 0.000000 3 1 0 -6.065455 0.735248 0.000000 4 6 0 -4.314483 1.922014 0.000000 5 1 0 -4.827942 2.879803 0.000000 6 1 0 -3.228311 1.956757 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086738 0.000000 3 H 1.086728 1.846844 0.000000 4 C 1.330081 2.115232 2.115258 0.000000 5 H 2.115232 3.088900 2.475995 1.086738 0.000000 6 H 2.115258 2.475995 3.088927 1.086728 1.846844 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 0.665040 0.000000 2 1 0 0.923443 1.237974 0.000000 3 1 0 -0.923401 1.238022 0.000000 4 6 0 0.000000 -0.665040 0.000000 5 1 0 -0.923443 -1.237974 0.000000 6 1 0 0.923401 -1.238022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0184294 30.0942465 24.9807578 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3566544587 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 6.92D-03 NBF= 19 6 6 19 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 19 6 6 19 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc2916\Desktop\1styearlab\JC2916_C2H4_OPT.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) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1715338. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -78.5938079565 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 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. 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=1687817. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.80D-15 8.33D-09 XBig12= 3.18D+01 4.82D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.80D-15 8.33D-09 XBig12= 7.02D+00 1.03D+00. 12 vectors produced by pass 2 Test12= 2.80D-15 8.33D-09 XBig12= 9.96D-02 1.02D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 4.22D-04 9.56D-03. 12 vectors produced by pass 4 Test12= 2.80D-15 8.33D-09 XBig12= 2.74D-06 4.78D-04. 6 vectors produced by pass 5 Test12= 2.80D-15 8.33D-09 XBig12= 2.38D-09 1.47D-05. 1 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 2.03D-12 4.68D-07. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 2.48D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 20.22 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) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18441 -10.18351 -0.75518 -0.57651 -0.46398 Alpha occ. eigenvalues -- -0.41579 -0.35180 -0.26746 Alpha virt. eigenvalues -- 0.01742 0.12234 0.14052 0.15811 0.24446 Alpha virt. eigenvalues -- 0.33135 0.47287 0.54825 0.56357 0.63742 Alpha virt. eigenvalues -- 0.65373 0.69921 0.83095 0.84450 0.91313 Alpha virt. eigenvalues -- 0.92165 1.10263 1.18869 1.38515 1.39108 Alpha virt. eigenvalues -- 1.52938 1.83790 1.88802 1.95890 2.03735 Alpha virt. eigenvalues -- 2.04249 2.12960 2.21375 2.36501 2.44602 Alpha virt. eigenvalues -- 2.50925 2.62266 2.67895 2.67991 2.75748 Alpha virt. eigenvalues -- 3.02285 3.16828 3.33744 3.46984 3.76866 Alpha virt. eigenvalues -- 4.17891 4.49563 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.18441 -10.18351 -0.75518 -0.57651 -0.46398 1 1 C 1S 0.70179 0.70215 -0.16091 -0.12355 0.00000 2 2S 0.03433 0.03507 0.31188 0.25037 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32747 4 2PY 0.00033 -0.00024 -0.10535 0.16869 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00593 -0.01248 0.22624 0.22826 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.11513 8 3PY -0.00064 0.00226 -0.00757 0.05969 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00676 -0.00628 -0.00962 0.00406 0.00000 11 4YY -0.00663 -0.00610 0.00518 -0.01360 0.00000 12 4ZZ -0.00699 -0.00680 -0.01672 -0.01098 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00244 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00033 -0.00028 0.08670 0.14823 0.15616 17 2S 0.00150 0.00139 0.02266 0.07460 0.11838 18 3PX 0.00010 0.00023 -0.00757 -0.00990 -0.00316 19 3PY -0.00001 0.00009 -0.00621 -0.00380 -0.00615 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00033 -0.00028 0.08670 0.14824 -0.15615 22 2S 0.00150 0.00139 0.02266 0.07460 -0.11837 23 3PX -0.00010 -0.00023 0.00757 0.00990 -0.00316 24 3PY -0.00001 0.00009 -0.00621 -0.00380 0.00615 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 C 1S 0.70179 -0.70215 -0.16091 0.12355 0.00000 27 2S 0.03433 -0.03507 0.31188 -0.25037 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.32747 29 2PY -0.00033 -0.00024 0.10535 0.16869 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00593 0.01248 0.22624 -0.22826 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.11513 33 3PY 0.00064 0.00226 0.00757 0.05969 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00676 0.00628 -0.00962 -0.00406 0.00000 36 4YY -0.00663 0.00610 0.00518 0.01360 0.00000 37 4ZZ -0.00699 0.00680 -0.01672 0.01098 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 -0.00244 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08670 -0.14823 -0.15616 42 2S 0.00150 -0.00139 0.02266 -0.07460 -0.11838 43 3PX -0.00010 0.00023 0.00757 -0.00990 -0.00316 44 3PY 0.00001 0.00009 0.00621 -0.00380 -0.00615 45 3PZ 0.00000 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0.00002 0.00000 28 2PX -0.00016 -0.00248 0.00000 0.00001 0.00000 29 2PY -0.00057 -0.00656 0.00000 0.00010 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3S -0.00235 -0.00691 -0.00003 0.00006 0.00000 32 3PX -0.00049 -0.00296 0.00000 0.00003 0.00000 33 3PY -0.00274 -0.00822 -0.00001 0.00018 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 35 4XX 0.00001 0.00026 0.00000 0.00000 0.00000 36 4YY 0.00005 0.00008 0.00000 0.00000 0.00000 37 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 38 4XY 0.00011 0.00046 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00002 -0.00130 0.00000 0.00000 0.00000 42 2S -0.00130 -0.00710 0.00000 -0.00005 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 47 2S 0.00042 0.00459 0.00000 -0.00001 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 C 1S 2.05378 27 2S -0.01439 0.32669 28 2PX 0.00000 0.00000 0.40323 29 2PY 0.00000 0.00000 0.00000 0.42047 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.32093 31 3S -0.02862 0.20689 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.07959 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.07648 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.12856 35 4XX -0.00124 -0.00428 0.00000 0.00000 0.00000 36 4YY -0.00130 -0.00285 0.00000 0.00000 0.00000 37 4ZZ -0.00089 -0.01202 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00205 0.03321 0.07075 0.02647 0.00000 42 2S -0.00171 0.02133 0.04605 0.01584 0.00000 43 3PX -0.00021 0.00233 0.00084 0.00142 0.00000 44 3PY -0.00008 0.00094 0.00155 0.00004 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 46 6 H 1S -0.00205 0.03321 0.07075 0.02648 0.00000 47 2S -0.00171 0.02134 0.04605 0.01584 0.00000 48 3PX -0.00021 0.00233 0.00084 0.00142 0.00000 49 3PY -0.00008 0.00094 0.00155 0.00004 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 31 32 33 34 35 31 3S 0.20712 32 3PX 0.00000 0.04840 33 3PY 0.00000 0.00000 0.04433 34 3PZ 0.00000 0.00000 0.00000 0.15865 35 4XX -0.00164 0.00000 0.00000 0.00000 0.00107 36 4YY -0.00221 0.00000 0.00000 0.00000 -0.00010 37 4ZZ -0.00777 0.00000 0.00000 0.00000 0.00015 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03959 0.03392 0.01371 0.00000 0.00151 42 2S 0.02980 0.03477 0.01200 0.00000 0.00175 43 3PX 0.00116 -0.00003 0.00028 0.00000 0.00003 44 3PY 0.00042 0.00026 0.00011 0.00000 -0.00008 45 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 46 6 H 1S 0.03959 0.03392 0.01371 0.00000 0.00151 47 2S 0.02981 0.03477 0.01200 0.00000 0.00175 48 3PX 0.00116 -0.00003 0.00028 0.00000 0.00003 49 3PY 0.00042 0.00026 0.00011 0.00000 -0.00008 50 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 36 37 38 39 40 36 4YY 0.00069 37 4ZZ 0.00010 0.00099 38 4XY 0.00000 0.00000 0.00151 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 41 5 H 1S -0.00105 -0.00071 0.00306 0.00000 0.00000 42 2S -0.00129 -0.00081 0.00074 0.00000 0.00000 43 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 44 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 46 6 H 1S -0.00105 -0.00071 0.00306 0.00000 0.00000 47 2S -0.00129 -0.00081 0.00074 0.00000 0.00000 48 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 49 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 41 42 43 44 45 41 5 H 1S 0.21783 42 2S 0.11368 0.14992 43 3PX 0.00000 0.00000 0.00040 44 3PY 0.00000 0.00000 0.00000 0.00026 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 46 6 H 1S -0.00052 -0.00858 0.00005 0.00000 0.00000 47 2S -0.00858 -0.02820 0.00010 0.00000 0.00000 48 3PX 0.00005 0.00010 0.00001 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21783 47 2S 0.11368 0.14992 48 3PX 0.00000 0.00000 0.00040 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71062 3 2PX 0.72473 4 2PY 0.76830 5 2PZ 0.54928 6 3S 0.56033 7 3PX 0.26531 8 3PY 0.20770 9 3PZ 0.44041 10 4XX -0.00611 11 4YY -0.00289 12 4ZZ -0.02561 13 4XY 0.01361 14 4XZ 0.00000 15 4YZ 0.00496 16 2 H 1S 0.53360 17 2S 0.35248 18 3PX 0.00628 19 3PY 0.00376 20 3PZ 0.00268 21 3 H 1S 0.53360 22 2S 0.35247 23 3PX 0.00628 24 3PY 0.00376 25 3PZ 0.00268 26 4 C 1S 1.99178 27 2S 0.71062 28 2PX 0.72473 29 2PY 0.76830 30 2PZ 0.54928 31 3S 0.56033 32 3PX 0.26531 33 3PY 0.20770 34 3PZ 0.44041 35 4XX -0.00611 36 4YY -0.00289 37 4ZZ -0.02561 38 4XY 0.01361 39 4XZ 0.00000 40 4YZ 0.00496 41 5 H 1S 0.53360 42 2S 0.35248 43 3PX 0.00628 44 3PY 0.00376 45 3PZ 0.00268 46 6 H 1S 0.53360 47 2S 0.35247 48 3PX 0.00628 49 3PY 0.00376 50 3PZ 0.00268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817396 0.388066 0.388067 0.679410 -0.035267 -0.035264 2 H 0.388066 0.595972 -0.045569 -0.035267 0.005417 -0.009822 3 H 0.388067 -0.045569 0.595964 -0.035264 -0.009822 0.005416 4 C 0.679410 -0.035267 -0.035264 4.817396 0.388066 0.388067 5 H -0.035267 0.005417 -0.009822 0.388066 0.595972 -0.045569 6 H -0.035264 -0.009822 0.005416 0.388067 -0.045569 0.595964 Mulliken charges: 1 1 C -0.202410 2 H 0.101203 3 H 0.101207 4 C -0.202410 5 H 0.101203 6 H 0.101207 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 -0.042426 2 H 0.021207 3 H 0.021218 4 C -0.042426 5 H 0.021207 6 H 0.021218 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): = 82.1327 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= -12.1395 YY= -12.0279 ZZ= -14.9824 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9104 YY= 1.0220 ZZ= -1.9325 XY= -0.0001 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= -26.4219 YYYY= -66.8759 ZZZZ= -15.4668 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3062 XXZZ= -7.5733 YYZZ= -14.5909 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 3.335665445869D+01 E-N=-2.481221868589D+02 KE= 7.778059394187D+01 Symmetry AG KE= 3.948535157892D+01 Symmetry BG KE= 9.238200460252D-33 Symmetry AU KE= 2.084509751327D+00 Symmetry BU KE= 3.621073261161D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.184408 15.873033 2 (BU)--O -10.183510 15.887367 3 (AG)--O -0.755185 1.546617 4 (BU)--O -0.576507 1.281932 5 (BU)--O -0.463979 0.936067 6 (AG)--O -0.415787 1.277487 7 (AG)--O -0.351802 1.045538 8 (AU)--O -0.267464 1.042255 9 (BG)--V 0.017421 1.234052 10 (AG)--V 0.122342 0.901142 11 (BU)--V 0.140520 0.903351 12 (BU)--V 0.158107 1.135819 13 (AG)--V 0.244465 0.961959 14 (BU)--V 0.331350 1.097774 15 (AG)--V 0.472866 1.436006 16 (AU)--V 0.548245 1.987514 17 (BU)--V 0.563569 1.546143 18 (BG)--V 0.637424 2.262035 19 (AG)--V 0.653729 1.524524 20 (BU)--V 0.699206 2.574110 21 (BU)--V 0.830953 2.316940 22 (AG)--V 0.844498 2.723158 23 (BU)--V 0.913134 2.624918 24 (AG)--V 0.921654 2.447065 25 (BU)--V 1.102633 2.328099 26 (AG)--V 1.188688 2.129587 27 (BG)--V 1.385153 2.397117 28 (AU)--V 1.391078 2.513675 29 (AU)--V 1.529376 2.507065 30 (AG)--V 1.837900 2.966054 31 (BU)--V 1.888024 3.086308 32 (AG)--V 1.958904 3.112586 33 (BU)--V 2.037351 3.153390 34 (AG)--V 2.042487 2.990738 35 (BG)--V 2.129598 3.085781 36 (BU)--V 2.213746 3.060477 37 (AU)--V 2.365010 3.246867 38 (BG)--V 2.446020 3.349586 39 (BU)--V 2.509248 4.094090 40 (BG)--V 2.622656 3.690898 41 (AU)--V 2.678949 3.661231 42 (AG)--V 2.679907 3.925222 43 (AG)--V 2.757484 3.780266 44 (BU)--V 3.022852 4.514734 45 (AG)--V 3.168278 4.651322 46 (BU)--V 3.337437 5.073925 47 (BU)--V 3.469842 5.493364 48 (AG)--V 3.768656 5.396870 49 (AG)--V 4.178907 10.001203 50 (BU)--V 4.495629 9.539443 Total kinetic energy from orbitals= 7.778059394186D+01 Exact polarizability: 20.698 0.000 31.072 0.000 0.000 8.899 Approx polarizability: 25.780 0.000 47.449 0.000 0.000 11.743 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Ethene Optimisation Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99921 -10.04736 2 C 1 S Val( 2S) 1.06981 -0.22271 3 C 1 S Ryd( 3S) 0.00121 1.02128 4 C 1 S Ryd( 4S) 0.00001 4.07928 5 C 1 px Val( 2p) 1.21408 -0.03967 6 C 1 px Ryd( 3p) 0.00324 0.89998 7 C 1 py Val( 2p) 1.14147 -0.03951 8 C 1 py Ryd( 3p) 0.00349 0.53143 9 C 1 pz Val( 2p) 0.99770 -0.10570 10 C 1 pz Ryd( 3p) 0.00142 0.58056 11 C 1 dxy Ryd( 3d) 0.00080 2.67621 12 C 1 dxz Ryd( 3d) 0.00000 1.86950 13 C 1 dyz Ryd( 3d) 0.00065 1.97594 14 C 1 dx2y2 Ryd( 3d) 0.00050 2.48736 15 C 1 dz2 Ryd( 3d) 0.00043 2.27769 16 H 2 S Val( 1S) 0.78166 0.08835 17 H 2 S Ryd( 2S) 0.00074 0.60855 18 H 2 px Ryd( 2p) 0.00032 2.83813 19 H 2 py Ryd( 2p) 0.00016 2.55877 20 H 2 pz Ryd( 2p) 0.00012 2.21072 21 H 3 S Val( 1S) 0.78165 0.08836 22 H 3 S Ryd( 2S) 0.00074 0.60853 23 H 3 px Ryd( 2p) 0.00032 2.83812 24 H 3 py Ryd( 2p) 0.00016 2.55881 25 H 3 pz Ryd( 2p) 0.00012 2.21072 26 C 4 S Cor( 1S) 1.99921 -10.04736 27 C 4 S Val( 2S) 1.06981 -0.22271 28 C 4 S Ryd( 3S) 0.00121 1.02128 29 C 4 S Ryd( 4S) 0.00001 4.07928 30 C 4 px Val( 2p) 1.21408 -0.03967 31 C 4 px Ryd( 3p) 0.00324 0.89998 32 C 4 py Val( 2p) 1.14147 -0.03951 33 C 4 py Ryd( 3p) 0.00349 0.53143 34 C 4 pz Val( 2p) 0.99770 -0.10570 35 C 4 pz Ryd( 3p) 0.00142 0.58056 36 C 4 dxy Ryd( 3d) 0.00080 2.67621 37 C 4 dxz Ryd( 3d) 0.00000 1.86950 38 C 4 dyz Ryd( 3d) 0.00065 1.97594 39 C 4 dx2y2 Ryd( 3d) 0.00050 2.48736 40 C 4 dz2 Ryd( 3d) 0.00043 2.27769 41 H 5 S Val( 1S) 0.78166 0.08835 42 H 5 S Ryd( 2S) 0.00074 0.60855 43 H 5 px Ryd( 2p) 0.00032 2.83813 44 H 5 py Ryd( 2p) 0.00016 2.55877 45 H 5 pz Ryd( 2p) 0.00012 2.21072 46 H 6 S Val( 1S) 0.78165 0.08836 47 H 6 S Ryd( 2S) 0.00074 0.60853 48 H 6 px Ryd( 2p) 0.00032 2.83812 49 H 6 py Ryd( 2p) 0.00016 2.55881 50 H 6 pz Ryd( 2p) 0.00012 2.21072 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.43402 1.99921 4.42307 0.01174 6.43402 H 2 0.21701 0.00000 0.78166 0.00134 0.78299 H 3 0.21701 0.00000 0.78165 0.00134 0.78299 C 4 -0.43402 1.99921 4.42307 0.01174 6.43402 H 5 0.21701 0.00000 0.78166 0.00134 0.78299 H 6 0.21701 0.00000 0.78165 0.00134 0.78299 ======================================================================= * Total * 0.00000 3.99843 11.97275 0.02883 16.00000 Natural Population -------------------------------------------------------- Core 3.99843 ( 99.9606% of 4) Valence 11.97275 ( 99.7729% of 12) Natural Minimal Basis 15.97117 ( 99.8198% of 16) Natural Rydberg Basis 0.02883 ( 0.1802% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.35)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.78) C 4 [core]2S( 1.07)2p( 3.35)3p( 0.01) H 5 1S( 0.78) H 6 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.94274 0.05726 2 6 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99844 ( 99.961% of 4) Valence Lewis 11.94430 ( 99.536% of 12) ================== ============================ Total Lewis 15.94274 ( 99.642% of 16) ----------------------------------------------------- Valence non-Lewis 0.04330 ( 0.271% of 16) Rydberg non-Lewis 0.01397 ( 0.087% of 16) ================== ============================ Total non-Lewis 0.05726 ( 0.358% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98710) BD ( 1) C 1 - H 2 ( 60.94%) 0.7807* C 1 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0002 0.5499 0.0114 0.0003 0.7069 -0.0082 0.4440 0.0127 0.0000 0.0000 0.0154 0.0000 0.0000 0.0086 -0.0117 ( 39.06%) 0.6249* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0192 -0.0114 0.0000 2. (1.98710) BD ( 1) C 1 - H 3 ( 60.94%) 0.7807* C 1 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0002 -0.5499 -0.0114 -0.0003 0.7069 -0.0082 -0.4440 -0.0127 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0086 0.0117 ( 39.06%) 0.6249* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0192 0.0114 0.0000 3. (1.99952) BD ( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0376 0.0000 0.0000 -0.0254 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0376 0.0000 0.0000 0.0254 0.0000 0.0000 4. (1.99639) BD ( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) 0.0001 0.6283 -0.0255 -0.0006 0.0000 0.0000 -0.7761 -0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0103 ( 50.00%) 0.7071* C 4 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) 0.0001 0.6283 -0.0255 -0.0006 0.0000 0.0000 0.7761 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0103 5. (1.98710) BD ( 1) C 4 - H 5 ( 60.94%) 0.7807* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0002 -0.5499 -0.0114 -0.0003 0.7069 -0.0082 0.4440 0.0127 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0086 0.0117 ( 39.06%) 0.6249* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0192 -0.0114 0.0000 6. (1.98710) BD ( 1) C 4 - H 6 ( 60.94%) 0.7807* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0002 0.5499 0.0114 0.0003 0.7069 -0.0082 -0.4440 -0.0127 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0086 -0.0117 ( 39.06%) 0.6249* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0192 0.0114 0.0000 7. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99922) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00346) RY*( 1) C 1 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) 0.0000 0.0000 0.0000 0.0000 0.0174 0.9585 0.0000 0.0000 0.0000 0.0000 -0.2847 0.0000 0.0000 0.0000 0.0000 10. (0.00163) RY*( 2) C 1 s( 15.42%)p 5.47( 84.39%)d 0.01( 0.18%) 0.0000 0.0127 0.3895 -0.0489 0.0000 0.0000 -0.0534 0.9171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 -0.0370 11. (0.00000) RY*( 3) C 1 s( 84.68%)p 0.18( 15.32%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) C 1 s( 99.80%)p 0.00( 0.20%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*( 9) C 1 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 18. (0.00001) RY*(10) C 1 s( 0.06%)p 1.92( 0.12%)d99.99( 99.82%) 19. (0.00075) RY*( 1) H 2 s( 97.86%)p 0.02( 2.14%) -0.0025 0.9892 0.0328 -0.1427 0.0000 20. (0.00012) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 21. (0.00005) RY*( 3) H 2 s( 2.09%)p46.86( 97.91%) 22. (0.00002) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 23. (0.00075) RY*( 1) H 3 s( 97.86%)p 0.02( 2.14%) -0.0025 0.9892 -0.0328 -0.1427 0.0000 24. (0.00012) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 25. (0.00005) RY*( 3) H 3 s( 2.09%)p46.88( 97.91%) 26. (0.00002) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 27. (0.00346) RY*( 1) C 4 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) 0.0000 0.0000 0.0000 0.0000 0.0174 0.9585 0.0000 0.0000 0.0000 0.0000 0.2847 0.0000 0.0000 0.0000 0.0000 28. (0.00163) RY*( 2) C 4 s( 15.42%)p 5.47( 84.39%)d 0.01( 0.18%) 0.0000 0.0127 0.3895 -0.0489 0.0000 0.0000 0.0534 -0.9171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 -0.0370 29. (0.00000) RY*( 3) C 4 s( 84.68%)p 0.18( 15.32%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) C 4 s( 99.80%)p 0.00( 0.20%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) C 4 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%) 33. (0.00000) RY*( 7) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 35. (0.00000) RY*( 9) C 4 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 36. (0.00001) RY*(10) C 4 s( 0.06%)p 1.92( 0.12%)d99.99( 99.82%) 37. (0.00075) RY*( 1) H 5 s( 97.86%)p 0.02( 2.14%) -0.0025 0.9892 -0.0328 0.1427 0.0000 38. (0.00012) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 39. (0.00005) RY*( 3) H 5 s( 2.09%)p46.86( 97.91%) 40. (0.00002) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 41. (0.00075) RY*( 1) H 6 s( 97.86%)p 0.02( 2.14%) -0.0025 0.9892 0.0328 0.1427 0.0000 42. (0.00012) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 43. (0.00005) RY*( 3) H 6 s( 2.09%)p46.88( 97.91%) 44. (0.00002) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 45. (0.00981) BD*( 1) C 1 - H 2 ( 39.06%) 0.6249* C 1 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0002 -0.5499 -0.0114 -0.0003 -0.7069 0.0082 -0.4440 -0.0127 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0086 0.0117 ( 60.94%) -0.7807* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0192 0.0114 0.0000 46. (0.00980) BD*( 1) C 1 - H 3 ( 39.06%) 0.6249* C 1 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0002 0.5499 0.0114 0.0003 -0.7069 0.0082 0.4440 0.0127 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0086 -0.0117 ( 60.94%) -0.7807* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0192 -0.0114 0.0000 47. (0.00000) BD*( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 48. (0.00408) BD*( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) -0.0001 -0.6283 0.0255 0.0006 0.0000 0.0000 0.7761 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0103 ( 50.00%) -0.7071* C 4 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) -0.0001 -0.6283 0.0255 0.0006 0.0000 0.0000 -0.7761 -0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0103 49. (0.00981) BD*( 1) C 4 - H 5 ( 39.06%) 0.6249* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0002 0.5499 0.0114 0.0003 -0.7069 0.0082 -0.4440 -0.0127 0.0000 0.0000 0.0154 0.0000 0.0000 0.0086 -0.0117 ( 60.94%) -0.7807* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0192 0.0114 0.0000 50. (0.00980) BD*( 1) C 4 - H 6 ( 39.06%) 0.6249* C 4 s( 30.25%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0002 -0.5499 -0.0114 -0.0003 -0.7069 0.0082 0.4440 0.0127 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0086 0.0117 ( 60.94%) -0.7807* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0192 -0.0114 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 31.8 90.0 33.2 1.4 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 148.2 90.0 146.8 1.4 -- -- -- 3. BD ( 1) C 1 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 4 - H 5 90.0 211.8 90.0 213.2 1.4 -- -- -- 6. BD ( 1) C 4 - H 6 90.0 328.2 90.0 326.8 1.4 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) C 4 1.29 1.60 0.041 1. BD ( 1) C 1 - H 2 / 28. RY*( 2) C 4 0.70 1.14 0.025 1. BD ( 1) C 1 - H 2 / 48. BD*( 2) C 1 - C 4 0.99 1.20 0.031 1. BD ( 1) C 1 - H 2 / 49. BD*( 1) C 4 - H 5 4.38 1.00 0.059 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) C 4 1.29 1.60 0.041 2. BD ( 1) C 1 - H 3 / 28. RY*( 2) C 4 0.70 1.14 0.025 2. BD ( 1) C 1 - H 3 / 48. BD*( 2) C 1 - C 4 0.99 1.20 0.031 2. BD ( 1) C 1 - H 3 / 50. BD*( 1) C 4 - H 6 4.38 1.00 0.059 4. BD ( 2) C 1 - C 4 / 45. BD*( 1) C 1 - H 2 0.95 1.22 0.031 4. BD ( 2) C 1 - C 4 / 46. BD*( 1) C 1 - H 3 0.95 1.22 0.031 4. BD ( 2) C 1 - C 4 / 49. BD*( 1) C 4 - H 5 0.95 1.22 0.031 4. BD ( 2) C 1 - C 4 / 50. BD*( 1) C 4 - H 6 0.95 1.22 0.031 5. BD ( 1) C 4 - H 5 / 9. RY*( 1) C 1 1.29 1.60 0.041 5. BD ( 1) C 4 - H 5 / 10. RY*( 2) C 1 0.70 1.14 0.025 5. BD ( 1) C 4 - H 5 / 45. BD*( 1) C 1 - H 2 4.38 1.00 0.059 5. BD ( 1) C 4 - H 5 / 48. BD*( 2) C 1 - C 4 0.99 1.20 0.031 6. BD ( 1) C 4 - H 6 / 9. RY*( 1) C 1 1.29 1.60 0.041 6. BD ( 1) C 4 - H 6 / 10. RY*( 2) C 1 0.70 1.14 0.025 6. BD ( 1) C 4 - H 6 / 46. BD*( 1) C 1 - H 3 4.38 1.00 0.059 6. BD ( 1) C 4 - H 6 / 48. BD*( 2) C 1 - C 4 0.99 1.20 0.031 7. CR ( 1) C 1 / 28. RY*( 2) C 4 3.26 10.67 0.167 7. CR ( 1) C 1 / 48. BD*( 2) C 1 - C 4 0.85 10.73 0.085 7. CR ( 1) C 1 / 49. BD*( 1) C 4 - H 5 0.76 10.53 0.080 7. CR ( 1) C 1 / 50. BD*( 1) C 4 - H 6 0.76 10.53 0.080 8. CR ( 1) C 4 / 10. RY*( 2) C 1 3.26 10.67 0.167 8. CR ( 1) C 4 / 45. BD*( 1) C 1 - H 2 0.76 10.53 0.080 8. CR ( 1) C 4 / 46. BD*( 1) C 1 - H 3 0.76 10.53 0.080 8. CR ( 1) C 4 / 48. BD*( 2) C 1 - C 4 0.85 10.73 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - H 2 1.98710 -0.51521 49(v),27(v),48(g),28(v) 2. BD ( 1) C 1 - H 3 1.98710 -0.51522 50(v),27(v),48(g),28(v) 3. BD ( 1) C 1 - C 4 1.99952 -0.26686 4. BD ( 2) C 1 - C 4 1.99639 -0.73727 46(g),50(g),45(g),49(g) 5. BD ( 1) C 4 - H 5 1.98710 -0.51521 45(v),9(v),48(g),10(v) 6. BD ( 1) C 4 - H 6 1.98710 -0.51522 46(v),9(v),48(g),10(v) 7. CR ( 1) C 1 1.99922 -10.04769 28(v),48(g),50(v),49(v) 8. CR ( 1) C 4 1.99922 -10.04769 10(v),48(g),46(v),45(v) 9. RY*( 1) C 1 0.00346 1.08306 10. RY*( 2) C 1 0.00163 0.62334 11. RY*( 3) C 1 0.00000 0.95818 12. RY*( 4) C 1 0.00000 4.04091 13. RY*( 5) C 1 0.00000 0.58589 14. RY*( 6) C 1 0.00000 2.48838 15. RY*( 7) C 1 0.00000 1.86950 16. RY*( 8) C 1 0.00000 1.97430 17. RY*( 9) C 1 0.00000 2.48167 18. RY*( 10) C 1 0.00001 2.27031 19. RY*( 1) H 2 0.00075 0.66166 20. RY*( 2) H 2 0.00012 2.21072 21. RY*( 3) H 2 0.00005 2.34864 22. RY*( 4) H 2 0.00002 2.98937 23. RY*( 1) H 3 0.00075 0.66163 24. RY*( 2) H 3 0.00012 2.21072 25. RY*( 3) H 3 0.00005 2.34867 26. RY*( 4) H 3 0.00002 2.98939 27. RY*( 1) C 4 0.00346 1.08306 28. RY*( 2) C 4 0.00163 0.62334 29. RY*( 3) C 4 0.00000 0.95818 30. RY*( 4) C 4 0.00000 4.04091 31. RY*( 5) C 4 0.00000 0.58589 32. RY*( 6) C 4 0.00000 2.48838 33. RY*( 7) C 4 0.00000 1.86950 34. RY*( 8) C 4 0.00000 1.97430 35. RY*( 9) C 4 0.00000 2.48167 36. RY*( 10) C 4 0.00001 2.27031 37. RY*( 1) H 5 0.00075 0.66166 38. RY*( 2) H 5 0.00012 2.21072 39. RY*( 3) H 5 0.00005 2.34864 40. RY*( 4) H 5 0.00002 2.98937 41. RY*( 1) H 6 0.00075 0.66163 42. RY*( 2) H 6 0.00012 2.21072 43. RY*( 3) H 6 0.00005 2.34867 44. RY*( 4) H 6 0.00002 2.98939 45. BD*( 1) C 1 - H 2 0.00981 0.48655 46. BD*( 1) C 1 - H 3 0.00980 0.48657 47. BD*( 1) C 1 - C 4 0.00000 0.04808 48. BD*( 2) C 1 - C 4 0.00408 0.68007 49. BD*( 1) C 4 - H 5 0.00981 0.48655 50. BD*( 1) C 4 - H 6 0.00980 0.48657 ------------------------------- Total Lewis 15.94274 ( 99.6421%) Valence non-Lewis 0.04330 ( 0.2706%) Rydberg non-Lewis 0.01397 ( 0.0873%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 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 --- -9.1357 -0.0008 -0.0005 0.0012 9.4569 30.0306 Low frequencies --- 831.9176 961.5265 977.1783 Diagonal vibrational polarizability: 0.1043949 0.1144808 2.2329508 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 BG AU Frequencies -- 831.9176 961.5264 977.1783 Red. masses -- 1.0427 1.5201 1.1607 Frc consts -- 0.4252 0.8280 0.6530 IR Inten -- 0.6556 0.0000 79.2307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 2 1 0.24 -0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 3 1 0.24 0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 4 6 -0.04 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 5 1 0.24 -0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 6 1 0.24 0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 4 5 6 AU AG AG Frequencies -- 1069.6819 1241.7097 1388.6219 Red. masses -- 1.0078 1.5261 1.2138 Frc consts -- 0.6794 1.3864 1.3790 IR Inten -- 0.0000 0.0000 0.0000 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 0.10 0.00 2 1 0.00 0.00 0.50 -0.14 0.47 0.00 -0.20 0.45 0.00 3 1 0.00 0.00 -0.50 -0.14 -0.47 0.00 0.20 0.45 0.00 4 6 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.10 0.00 5 1 0.00 0.00 0.50 0.14 -0.47 0.00 0.20 -0.45 0.00 6 1 0.00 0.00 -0.50 0.14 0.47 0.00 -0.20 -0.45 0.00 7 8 9 BU AG BU Frequencies -- 1483.2098 1715.4516 3144.1737 Red. masses -- 1.1120 3.1898 1.0477 Frc consts -- 1.4413 5.5305 6.1024 IR Inten -- 5.5632 0.0000 17.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.32 0.00 0.00 -0.04 0.00 2 1 0.28 -0.41 0.00 0.38 -0.23 0.00 0.43 0.25 0.00 3 1 -0.28 -0.41 0.00 -0.38 -0.23 0.00 -0.43 0.25 0.00 4 6 0.00 0.07 0.00 0.00 -0.32 0.00 0.00 -0.04 0.00 5 1 0.28 -0.41 0.00 -0.38 0.23 0.00 0.43 0.25 0.00 6 1 -0.28 -0.41 0.00 0.38 0.23 0.00 -0.43 0.25 0.00 10 11 12 AG AG BU Frequencies -- 3159.9281 3219.8637 3245.7983 Red. masses -- 1.0748 1.1146 1.1177 Frc consts -- 6.3230 6.8083 6.9376 IR Inten -- 0.0000 0.0000 30.8881 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 -- 12.27561 59.96964 72.24525 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.05576 1.44429 1.19889 Rotational constants (GHZ): 147.01843 30.09425 24.98076 Zero-point vibrational energy 134215.4 (Joules/Mol) 32.07825 (Kcal/Mol) Vibrational temperatures: 1196.94 1383.42 1405.94 1539.03 1786.54 (Kelvin) 1997.91 2134.01 2468.15 4523.76 4546.43 4632.66 4669.97 Zero-point correction= 0.051120 (Hartree/Particle) Thermal correction to Energy= 0.054162 Thermal correction to Enthalpy= 0.055107 Thermal correction to Gibbs Free Energy= 0.029592 Sum of electronic and zero-point Energies= -78.542688 Sum of electronic and thermal Energies= -78.539646 Sum of electronic and thermal Enthalpies= -78.538701 Sum of electronic and thermal Free Energies= -78.564216 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.987 8.096 53.700 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.237 Vibrational 32.210 2.134 0.536 Q Log10(Q) Ln(Q) Total Bot 0.244757D-13 -13.611264 -31.341095 Total V=0 0.798411D+10 9.902226 22.800719 Vib (Bot) 0.321445D-23 -23.492893 -54.094385 Vib (V=0) 0.104857D+01 0.020598 0.047429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.130529D+04 3.115708 7.174184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063272 -0.000135708 0.000000000 2 1 -0.000036103 0.000044823 0.000000000 3 1 0.000051328 -0.000005108 0.000000000 4 6 0.000063272 0.000135708 0.000000000 5 1 0.000036103 -0.000044823 0.000000000 6 1 -0.000051328 0.000005108 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135708 RMS 0.000056168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107158 RMS 0.000039666 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 0.35959 R2 0.00199 0.35961 R3 0.00648 0.00648 0.64929 R4 -0.00047 0.00069 0.00648 0.35959 R5 0.00069 -0.00047 0.00648 0.00199 0.35961 A1 0.00704 0.00704 -0.02129 -0.00099 -0.00099 A2 0.00461 -0.01165 0.01064 0.00441 -0.00342 A3 -0.01165 0.00461 0.01064 -0.00342 0.00441 A4 0.00441 -0.00342 0.01064 0.00461 -0.01165 A5 -0.00342 0.00441 0.01064 -0.01165 0.00461 A6 -0.00099 -0.00099 -0.02129 0.00704 0.00704 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 0.07345 A2 -0.03672 0.08155 A3 -0.03672 -0.04483 0.08155 A4 -0.00143 0.01049 -0.00906 0.08155 A5 -0.00143 -0.00906 0.01049 -0.04483 0.08155 A6 0.00287 -0.00143 -0.00143 -0.03672 -0.03672 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 0.07345 D1 0.00000 0.03202 D2 0.00000 0.00830 0.02525 D3 0.00000 0.00830 -0.00865 0.02525 D4 0.00000 -0.01542 0.00830 0.00830 0.03202 ITU= 0 Eigenvalues --- 0.03320 0.03391 0.04744 0.10511 0.10655 Eigenvalues --- 0.11143 0.14320 0.35905 0.35918 0.36182 Eigenvalues --- 0.36212 0.65233 Angle between quadratic step and forces= 18.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.86D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 -0.00006 0.00000 -0.00016 -0.00016 2.05348 R2 2.05362 -0.00005 0.00000 -0.00014 -0.00014 2.05348 R3 2.51349 0.00011 0.00000 0.00017 0.00017 2.51365 R4 2.05364 -0.00006 0.00000 -0.00016 -0.00016 2.05348 R5 2.05362 -0.00005 0.00000 -0.00014 -0.00014 2.05348 A1 2.03092 -0.00001 0.00000 -0.00006 -0.00006 2.03086 A2 2.12610 0.00001 0.00000 0.00006 0.00006 2.12616 A3 2.12616 0.00000 0.00000 0.00000 0.00000 2.12616 A4 2.12610 0.00001 0.00000 0.00006 0.00006 2.12616 A5 2.12616 0.00000 0.00000 0.00000 0.00000 2.12616 A6 2.03092 -0.00001 0.00000 -0.00006 -0.00006 2.03086 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 0.000107 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.636302D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0867 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3301 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0867 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0867 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.3631 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8168 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8201 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8168 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8201 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.3631 -DE/DX = 0.0 ! ! 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-127|Freq|RB3LYP|6-31G(d,p)|C2H4|JC2916|17-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Ethene Optimisation||0,1|C,-4.979282591,0.7699912786,0.|H ,-4.4658240554,-0.1877975648,0.|H,-6.0654547845,0.7352479917,0.|C,-4.3 14483269,1.9220138614,0.|H,-4.8279418046,2.8798027048,0.|H,-3.22831107 55,1.9567571483,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.593808| RMSD=0.000e+000|RMSF=5.617e-005|ZeroPoint=0.0511199|Thermal=0.0541625| Dipole=0.,0.,0.|DipoleDeriv=0.0997416,-0.0536079,0.,-0.0536068,0.03779 97,0.,0.,0.,-0.2648182,0.0075381,0.0700393,0.,0.0499381,-0.0763238,0., 0.,0.,0.1324076,-0.1072797,-0.0164314,0.,0.0036687,0.0385241,0.,0.,0., 0.1324106,0.0997416,-0.0536079,0.,-0.0536068,0.0377997,0.,0.,0.,-0.264 8182,0.0075381,0.0700393,0.,0.0499381,-0.0763238,0.,0.,0.,0.1324076,-0 .1072797,-0.0164314,0.,0.0036687,0.0385241,0.,0.,0.,0.1324106|Polar=23 .2896942,4.4906326,28.4804104,0.,0.,8.8986489|PG=C02H [SGH(C2H4)]|NIma g=0||0.69833224,0.10404745,0.81854940,0.,0.,0.10834528,-0.12591413,0.1 2190258,0.,0.12334968,0.11811355,-0.27156471,0.,-0.12782234,0.29043902 ,0.,0.,-0.03633633,0.,0.,0.02428960,-0.33910330,-0.00509320,0.,-0.0097 7360,-0.00265218,0.,0.35937801,-0.00130472,-0.05839676,0.,0.02532761,0 .00333184,0.,0.00858452,0.05442872,0.,0.,-0.03633200,0.,0.,0.00245088, 0.,0.,0.02428666,-0.23249378,-0.20626679,0.,0.01167027,0.01571067,0.,- 0.01249130,-0.03030015,0.,0.69833224,-0.20626679,-0.47089893,0.,-0.016 33590,-0.02092666,0.,0.00174586,0.00323767,0.,0.10404745,0.81854940,0. ,0.,-0.04598297,0.,0.,0.00515364,0.,0.,0.00515238,0.,0.,0.10834528,0.0 1167027,-0.01633590,0.,-0.00069375,-0.00325255,0.,0.00136152,0.0001805 9,0.,-0.12591413,0.12190258,0.,0.12334968,0.01571067,-0.02092666,0.,-0 .00325255,-0.00268945,0.,-0.00009715,0.00140997,0.,0.11811355,-0.27156 471,0.,-0.12782234,0.29043902,0.,0.,0.00515364,0.,0.,0.01312257,0.,0., -0.00868035,0.,0.,-0.03633633,0.,0.,0.02428960,-0.01249130,0.00174586, 0.,0.00136152,-0.00009715,0.,0.00062866,-0.00248786,0.,-0.33910330,-0. 00509320,0.,-0.00977360,-0.00265218,0.,0.35937801,-0.03030015,0.003237 67,0.,0.00018059,0.00140997,0.,-0.00248786,-0.00401143,0.,-0.00130472, -0.05839676,0.,0.02532761,0.00333184,0.,0.00858452,0.05442872,0.,0.,0. 00515238,0.,0.,-0.00868035,0.,0.,0.01312244,0.,0.,-0.03633200,0.,0.,0. 00245088,0.,0.,0.02428666||0.00006327,0.00013571,0.,0.00003610,-0.0000 4482,0.,-0.00005133,0.00000511,0.,-0.00006327,-0.00013571,0.,-0.000036 10,0.00004482,0.,0.00005133,-0.00000511,0.|||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:07:42 2017.