Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8016. 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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 1\FINAL FIL ES\exercise1_dieneophile_energy_mos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; -------------------------------- exercise1_dieneophile_energy_mos -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66387 -0.00019 -0.00025 C 0.66379 -0.00016 0.00015 H -1.26149 -0.90154 0.00029 H 1.26117 -0.9018 0.00001 H -1.25938 0.90302 0.00064 H 1.26018 0.90241 -0.00034 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663866 -0.000186 -0.000247 2 6 0 0.663785 -0.000162 0.000148 3 1 0 -1.261485 -0.901536 0.000286 4 1 0 1.261168 -0.901799 0.000011 5 1 0 -1.259376 0.903018 0.000635 6 1 0 1.260179 0.902405 -0.000338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327651 0.000000 3 H 1.081471 2.125827 0.000000 4 H 2.125714 1.081580 2.522653 0.000000 5 H 1.081855 2.124684 1.804555 3.100082 0.000000 6 H 2.125234 1.081810 3.100483 1.804204 2.519555 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663866 -0.000186 -0.000247 2 6 0 0.663785 -0.000162 0.000148 3 1 0 -1.261485 -0.901536 0.000286 4 1 0 1.261168 -0.901799 0.000011 5 1 0 -1.259376 0.903018 0.000635 6 1 0 1.260179 0.902405 -0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0196324 29.7603030 24.9410882 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.254524929035 -0.000351128789 -0.000466762355 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.254524929035 -0.000351128789 -0.000466762355 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.254524929035 -0.000351128789 -0.000466762355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.254524929035 -0.000351128789 -0.000466762355 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.254371861030 -0.000306495861 0.000279679468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.254371861030 -0.000306495861 0.000279679468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.254371861030 -0.000306495861 0.000279679468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.254371861030 -0.000306495861 0.000279679468 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.383861659995 -1.703655454345 0.000540461674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.383861659995 -1.703655454345 0.000540461674 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.383261638164 -1.704153821330 0.000020786987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.383261638164 -1.704153821330 0.000020786987 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.379875248273 1.706457396513 0.001199976094 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.379875248273 1.706457396513 0.001199976094 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 2.381393678137 1.705297627064 -0.000638727433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 2.381393678137 1.705297627064 -0.000638727433 0.1612777588D+00 0.1000000000D+01 There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4134566659 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.70D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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. Keep R1 ints in memory in canonical form, NReq=1161373. 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) = -78.5867936677 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18364 -10.18273 -0.75526 -0.58257 -0.46087 Alpha occ. eigenvalues -- -0.42419 -0.35045 -0.26732 Alpha virt. eigenvalues -- 0.01875 0.12773 0.14025 0.15726 0.24573 Alpha virt. eigenvalues -- 0.33864 0.48150 0.54811 0.55651 0.63724 Alpha virt. eigenvalues -- 0.66254 0.69785 0.84942 0.87493 0.94304 Alpha virt. eigenvalues -- 0.95225 1.10488 1.17911 1.46143 1.54491 Alpha virt. eigenvalues -- 1.83502 1.88796 2.00340 2.08172 2.27065 Alpha virt. eigenvalues -- 2.38696 2.70809 2.74949 4.10055 4.24794 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18364 -10.18273 -0.75526 -0.58257 -0.46087 1 1 C 1S 0.70172 0.70217 -0.16087 0.12254 0.00002 2 2S 0.03443 0.03523 0.31091 -0.24613 -0.00004 3 2PX -0.00032 0.00032 0.09798 0.17396 0.00109 4 2PY 0.00000 0.00000 0.00007 0.00007 0.33306 5 2PZ 0.00000 0.00000 0.00009 -0.00013 0.00003 6 3S -0.00609 -0.01228 0.23377 -0.22512 -0.00014 7 3PX 0.00080 -0.00186 0.00279 0.07149 0.00033 8 3PY 0.00000 0.00000 0.00001 0.00000 0.12168 9 3PZ 0.00000 0.00000 0.00002 -0.00004 0.00001 10 4XX -0.00668 -0.00626 0.00849 0.00658 -0.00003 11 4YY -0.00686 -0.00658 -0.00080 -0.01263 0.00001 12 4ZZ -0.00703 -0.00685 -0.01673 0.01143 0.00000 13 4XY 0.00000 0.00000 0.00002 -0.00004 -0.00661 14 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00003 16 2 C 1S 0.70182 -0.70208 -0.16086 -0.12254 0.00003 17 2S 0.03443 -0.03522 0.31090 0.24614 -0.00007 18 2PX 0.00032 0.00032 -0.09797 0.17409 -0.00105 19 2PY 0.00000 0.00000 0.00004 -0.00004 0.33286 20 2PZ 0.00000 0.00000 -0.00006 -0.00007 -0.00003 21 3S -0.00609 0.01228 0.23376 0.22515 -0.00014 22 3PX -0.00080 -0.00186 -0.00277 0.07154 -0.00035 23 3PY 0.00000 0.00000 0.00004 0.00001 0.12165 24 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 25 4XX -0.00668 0.00626 0.00849 -0.00657 0.00000 26 4YY -0.00686 0.00658 -0.00081 0.01262 -0.00002 27 4ZZ -0.00703 0.00685 -0.01673 -0.01143 0.00000 28 4XY 0.00000 0.00000 -0.00001 -0.00002 0.00660 29 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 31 3 H 1S -0.00029 -0.00019 0.08471 -0.14660 -0.15525 32 2S 0.00160 0.00157 0.01705 -0.06442 -0.11355 33 4 H 1S -0.00029 0.00019 0.08470 0.14657 -0.15518 34 2S 0.00160 -0.00157 0.01706 0.06441 -0.11349 35 5 H 1S -0.00029 -0.00019 0.08474 -0.14630 0.15477 36 2S 0.00160 0.00157 0.01709 -0.06428 0.11323 37 6 H 1S -0.00029 0.00019 0.08472 0.14642 0.15457 38 2S 0.00160 -0.00157 0.01706 0.06434 0.11308 6 7 8 9 10 O O O V V Eigenvalues -- -0.42419 -0.35045 -0.26732 0.01875 0.12773 1 1 C 1S -0.01555 0.00001 0.00008 -0.00011 -0.08094 2 2S 0.03386 -0.00003 -0.00018 0.00017 0.12527 3 2PX 0.41383 0.00023 0.00008 -0.00021 -0.18617 4 2PY -0.00070 -0.30964 -0.00016 0.00010 0.00294 5 2PZ -0.00007 -0.00018 0.40198 -0.41845 0.00031 6 3S 0.00586 -0.00001 -0.00018 0.00097 1.42240 7 3PX 0.13804 0.00028 0.00017 -0.00036 -0.62106 8 3PY -0.00036 -0.11752 -0.00009 0.00017 0.00698 9 3PZ -0.00003 -0.00009 0.28375 -0.63418 0.00118 10 4XX 0.00449 0.00006 0.00000 -0.00002 0.00443 11 4YY -0.01850 -0.00008 0.00000 -0.00001 -0.01289 12 4ZZ -0.00048 0.00000 0.00002 0.00000 -0.00386 13 4XY -0.00004 0.03133 0.00001 0.00001 0.00024 14 4XZ 0.00003 0.00000 0.01590 0.02573 -0.00003 15 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 16 2 C 1S -0.01561 -0.00007 -0.00006 -0.00004 -0.08092 17 2S 0.03397 0.00016 0.00015 0.00003 0.12528 18 2PX -0.41378 -0.00039 -0.00011 0.00013 0.18611 19 2PY -0.00113 0.30985 0.00016 0.00010 0.00274 20 2PZ -0.00007 -0.00018 0.40197 0.41846 -0.00021 21 3S 0.00601 0.00008 0.00006 0.00063 1.42181 22 3PX -0.13800 0.00000 0.00006 0.00008 0.62140 23 3PY -0.00041 0.11762 0.00009 0.00017 0.00613 24 3PZ -0.00002 -0.00009 0.28375 0.63419 -0.00089 25 4XX 0.00447 -0.00003 0.00000 -0.00001 0.00443 26 4YY -0.01849 0.00002 0.00000 -0.00001 -0.01288 27 4ZZ -0.00048 0.00000 -0.00002 0.00000 -0.00386 28 4XY -0.00002 0.03134 0.00001 -0.00001 -0.00024 29 4XZ 0.00002 0.00000 -0.01590 0.02573 -0.00003 30 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 3 H 1S -0.12569 0.19700 0.00010 -0.00013 -0.03348 32 2S -0.10591 0.19873 0.00012 -0.00034 -0.99898 33 4 H 1S -0.12530 -0.19732 -0.00011 -0.00004 -0.03345 34 2S -0.10557 -0.19906 -0.00014 -0.00008 -0.99911 35 5 H 1S -0.12588 -0.19743 -0.00005 -0.00022 -0.03506 36 2S -0.10606 -0.19908 -0.00006 -0.00064 -1.01595 37 6 H 1S -0.12621 0.19731 0.00004 -0.00013 -0.03497 38 2S -0.10636 0.19897 0.00004 -0.00038 -1.01562 11 12 13 14 15 V V V V V Eigenvalues -- 0.14025 0.15726 0.24573 0.33864 0.48150 1 1 C 1S 0.00085 0.11475 -0.00002 -0.07170 0.02029 2 2S -0.00129 -0.16120 -0.00008 0.03273 0.22318 3 2PX 0.00206 0.11235 0.00005 0.20209 0.56033 4 2PY 0.30278 -0.00030 0.33113 0.00015 -0.00162 5 2PZ 0.00012 -0.00028 0.00008 -0.00025 0.00012 6 3S -0.01528 -1.84259 0.00124 3.02203 0.28583 7 3PX 0.00676 0.11804 0.00169 2.96115 -1.07852 8 3PY 0.69446 -0.00011 1.63537 0.00148 0.00144 9 3PZ 0.00035 -0.00079 0.00015 0.00048 0.00003 10 4XX 0.00002 0.00955 0.00005 -0.02148 0.08074 11 4YY 0.00008 0.00121 -0.00002 0.02466 -0.03269 12 4ZZ 0.00003 0.01002 -0.00002 -0.00884 -0.00424 13 4XY 0.02770 -0.00004 -0.01990 -0.00001 0.00006 14 4XZ -0.00001 0.00000 0.00000 -0.00002 0.00003 15 4YZ 0.00000 0.00000 -0.00002 0.00001 0.00000 16 2 C 1S 0.00058 -0.11475 0.00005 0.07170 0.02034 17 2S -0.00084 0.16117 0.00012 -0.03271 0.22331 18 2PX -0.00195 0.11250 -0.00040 0.20226 -0.55998 19 2PY 0.30288 -0.00040 -0.33106 -0.00004 -0.00080 20 2PZ -0.00012 -0.00008 0.00008 -0.00014 -0.00008 21 3S -0.01204 1.84296 -0.00255 -3.02160 0.28389 22 3PX -0.00605 0.11836 0.00092 2.96120 1.08048 23 3PY 0.69427 -0.00153 -1.63496 -0.00113 0.00082 24 3PZ -0.00035 -0.00010 0.00015 0.00086 0.00000 25 4XX -0.00003 -0.00957 -0.00001 0.02146 0.08083 26 4YY 0.00009 -0.00120 0.00000 -0.02461 -0.03268 27 4ZZ 0.00002 -0.01003 0.00002 0.00882 -0.00424 28 4XY -0.02769 0.00000 -0.01988 -0.00001 -0.00002 29 4XZ -0.00001 0.00002 0.00000 0.00003 0.00002 30 4YZ -0.00002 0.00000 -0.00003 0.00001 0.00000 31 3 H 1S 0.08269 0.04716 -0.01929 0.07213 -0.04799 32 2S 1.00384 1.00263 1.47914 0.62567 -0.16165 33 4 H 1S 0.08262 -0.04726 0.01917 -0.07215 -0.04812 34 2S 1.00194 -1.00476 -1.47796 -0.62496 -0.16146 35 5 H 1S -0.08201 0.04730 0.01903 0.07294 -0.04965 36 2S -0.98322 1.00255 -1.47948 0.61985 -0.15858 37 6 H 1S -0.08212 -0.04717 -0.01896 -0.07249 -0.04924 38 2S -0.98486 -1.00091 1.47989 -0.62169 -0.16046 16 17 18 19 20 V V V V V Eigenvalues -- 0.54811 0.55651 0.63724 0.66254 0.69785 1 1 C 1S 0.00000 0.00003 -0.00002 -0.03766 0.08705 2 2S -0.00030 0.00103 -0.00106 -0.71840 -0.03382 3 2PX 0.00016 -0.00175 0.00002 0.00362 -0.62332 4 2PY -0.00016 -0.40937 -0.00008 -0.00087 0.00139 5 2PZ 0.72906 0.00007 0.78464 -0.00091 -0.00001 6 3S 0.00090 -0.00302 0.00174 1.47546 -0.32255 7 3PX 0.00121 0.00614 -0.00009 -0.45525 0.87657 8 3PY 0.00012 0.74228 0.00003 0.00230 -0.00214 9 3PZ -0.65004 0.00012 -1.14066 0.00236 -0.00049 10 4XX -0.00013 0.00015 -0.00013 -0.07522 0.16366 11 4YY 0.00002 0.00017 -0.00015 -0.15011 0.04169 12 4ZZ 0.00000 -0.00003 0.00002 0.05811 -0.08964 13 4XY 0.00000 0.09020 -0.00003 0.00011 0.00007 14 4XZ 0.05603 0.00000 -0.02030 0.00002 -0.00003 15 4YZ 0.00000 -0.00010 0.00000 -0.00003 0.00004 16 2 C 1S 0.00001 -0.00003 -0.00002 -0.03754 -0.08709 17 2S 0.00005 0.00080 -0.00099 -0.71839 0.03335 18 2PX 0.00014 0.00089 0.00023 -0.00309 -0.62360 19 2PY 0.00016 -0.40965 -0.00008 -0.00052 -0.00023 20 2PZ 0.72906 -0.00007 -0.78465 0.00080 -0.00012 21 3S -0.00082 -0.00518 0.00150 1.47231 0.32445 22 3PX 0.00112 -0.00206 0.00025 0.45750 0.87799 23 3PY -0.00013 0.74237 0.00003 0.00106 -0.00015 24 3PZ -0.65003 -0.00013 1.14066 -0.00203 0.00017 25 4XX 0.00009 -0.00013 -0.00007 -0.07511 -0.16369 26 4YY -0.00003 0.00016 -0.00017 -0.15006 -0.04183 27 4ZZ -0.00002 0.00005 0.00002 0.05803 0.08969 28 4XY 0.00001 -0.09024 0.00003 -0.00016 0.00012 29 4XZ -0.05603 0.00000 -0.02030 -0.00004 0.00002 30 4YZ 0.00000 0.00003 0.00000 0.00003 0.00004 31 3 H 1S 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-0.01920 0.00001 0.00020 37 6 H 1S 0.10402 0.05520 0.08414 -0.00002 -0.00162 38 2S 0.03561 0.03839 0.07441 -0.00001 -0.00156 26 27 28 29 30 26 4YY 0.00118 27 4ZZ -0.00006 0.00101 28 4XY 0.00000 0.00000 0.00205 29 4XZ 0.00000 0.00000 0.00000 0.00051 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00083 0.00064 0.01031 0.00000 0.00000 32 2S 0.00227 0.00100 0.01096 -0.00001 0.00000 33 4 H 1S 0.00820 -0.00606 -0.01442 0.00000 0.00001 34 2S 0.00546 -0.00199 -0.01398 0.00000 0.00001 35 5 H 1S 0.00081 0.00063 -0.01032 0.00000 0.00000 36 2S 0.00226 0.00100 -0.01098 0.00000 0.00000 37 6 H 1S 0.00823 -0.00605 0.01441 -0.00001 -0.00001 38 2S 0.00549 -0.00198 0.01397 -0.00001 -0.00001 31 32 33 34 35 31 3 H 1S 0.21475 32 2S 0.16196 0.13610 33 4 H 1S -0.02669 -0.03264 0.21475 34 2S -0.03265 -0.03870 0.16201 0.13619 35 5 H 1S -0.03694 -0.06522 0.03290 0.05410 0.21473 36 2S -0.06519 -0.07350 0.05405 0.06825 0.16207 37 6 H 1S 0.03289 0.05407 -0.03693 -0.06524 -0.02678 38 2S 0.05404 0.06822 -0.06522 -0.07355 -0.03272 36 37 38 36 2S 0.13627 37 6 H 1S -0.03271 0.21473 38 2S -0.03874 0.16205 0.13625 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05320 2 2S -0.01394 0.32164 3 2PX 0.00000 0.00000 0.42224 4 2PY 0.00000 0.00000 0.00000 0.41362 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32317 6 3S -0.02881 0.20737 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07958 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08765 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12997 10 4XX -0.00154 0.00102 0.00000 0.00000 0.00000 11 4YY -0.00167 0.00251 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01209 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00089 -0.00403 0.00000 0.00000 17 2S -0.00089 0.01579 0.05096 0.00000 0.00000 18 2PX -0.00403 0.05095 0.10231 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00364 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03939 21 3S -0.00076 0.01299 0.03303 0.00000 0.00000 22 3PX -0.00250 0.02635 0.01470 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00203 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05663 25 4XX -0.00029 0.00304 0.00130 0.00000 0.00000 26 4YY 0.00000 -0.00078 -0.00164 0.00000 0.00000 27 4ZZ 0.00000 -0.00047 -0.00113 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00289 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00246 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00204 0.03246 0.02872 0.07035 0.00000 32 2S -0.00126 0.01697 0.01571 0.04401 0.00000 33 4 H 1S 0.00000 -0.00023 -0.00058 -0.00014 0.00000 34 2S 0.00020 -0.00313 -0.00643 -0.00232 0.00000 35 5 H 1S -0.00203 0.03239 0.02850 0.07052 0.00000 36 2S -0.00126 0.01694 0.01561 0.04414 0.00000 37 6 H 1S 0.00000 -0.00023 -0.00058 -0.00014 0.00000 38 2S 0.00020 -0.00314 -0.00643 -0.00232 0.00000 6 7 8 9 10 6 3S 0.21110 7 3PX 0.00000 0.04836 8 3PY 0.00000 0.00000 0.05723 9 3PZ 0.00000 0.00000 0.00000 0.16103 10 4XX 0.00081 0.00000 0.00000 0.00000 0.00044 11 4YY 0.00336 0.00000 0.00000 0.00000 -0.00006 12 4ZZ -0.00801 0.00000 0.00000 0.00000 0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00076 -0.00250 0.00000 0.00000 -0.00029 17 2S 0.01299 0.02636 0.00000 0.00000 0.00304 18 2PX 0.03301 0.01470 0.00000 0.00000 0.00130 19 2PY 0.00000 0.00000 0.00203 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.05663 0.00000 21 3S 0.00456 0.02127 0.00000 0.00000 0.00248 22 3PX 0.02125 0.00102 0.00000 0.00000 0.00013 23 3PY 0.00000 0.00000 0.00115 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.09469 0.00000 25 4XX 0.00248 0.00013 0.00000 0.00000 0.00005 26 4YY -0.00167 -0.00149 0.00000 0.00000 0.00000 27 4ZZ -0.00073 -0.00085 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 0.00094 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00147 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.03964 0.01572 0.03609 0.00000 -0.00036 32 2S 0.02529 0.01231 0.03598 0.00000 -0.00058 33 4 H 1S -0.00208 -0.00241 -0.00073 0.00000 0.00003 34 2S -0.00587 -0.00773 -0.00348 0.00000 0.00002 35 5 H 1S 0.03955 0.01567 0.03623 0.00000 -0.00037 36 2S 0.02521 0.01229 0.03612 0.00000 -0.00060 37 6 H 1S -0.00209 -0.00238 -0.00073 0.00000 0.00003 38 2S -0.00588 -0.00767 -0.00347 0.00000 0.00002 11 12 13 14 15 11 4YY 0.00119 12 4ZZ -0.00002 0.00101 13 4XY 0.00000 0.00000 0.00205 14 4XZ 0.00000 0.00000 0.00000 0.00051 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00078 -0.00047 0.00000 0.00000 0.00000 18 2PX -0.00164 -0.00113 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00289 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00246 0.00000 21 3S -0.00167 -0.00072 0.00000 0.00000 0.00000 22 3PX -0.00149 -0.00085 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00094 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00147 0.00000 25 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00061 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00293 -0.00073 0.00394 0.00000 0.00000 32 2S 0.00223 -0.00070 0.00089 0.00000 0.00000 33 4 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 34 2S 0.00019 0.00007 0.00045 0.00000 0.00000 35 5 H 1S 0.00296 -0.00073 0.00392 0.00000 0.00000 36 2S 0.00226 -0.00070 0.00089 0.00000 0.00000 37 6 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 38 2S 0.00019 0.00007 0.00045 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05320 17 2S -0.01394 0.32164 18 2PX 0.00000 0.00000 0.42224 19 2PY 0.00000 0.00000 0.00000 0.41361 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32316 21 3S -0.02881 0.20738 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07957 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08767 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12997 25 4XX -0.00154 0.00103 0.00000 0.00000 0.00000 26 4YY -0.00167 0.00250 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01209 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00023 -0.00057 -0.00014 0.00000 32 2S 0.00020 -0.00313 -0.00643 -0.00232 0.00000 33 4 H 1S -0.00204 0.03243 0.02869 0.07038 0.00000 34 2S -0.00126 0.01695 0.01569 0.04404 0.00000 35 5 H 1S 0.00000 -0.00023 -0.00058 -0.00014 0.00000 36 2S 0.00020 -0.00315 -0.00643 -0.00233 0.00000 37 6 H 1S -0.00203 0.03240 0.02857 0.07045 0.00000 38 2S -0.00126 0.01695 0.01564 0.04411 0.00000 21 22 23 24 25 21 3S 0.21112 22 3PX 0.00000 0.04835 23 3PY 0.00000 0.00000 0.05727 24 3PZ 0.00000 0.00000 0.00000 0.16102 25 4XX 0.00082 0.00000 0.00000 0.00000 0.00044 26 4YY 0.00336 0.00000 0.00000 0.00000 -0.00006 27 4ZZ -0.00801 0.00000 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00209 -0.00240 -0.00073 0.00000 0.00003 32 2S -0.00587 -0.00772 -0.00347 0.00000 0.00002 33 4 H 1S 0.03961 0.01572 0.03613 0.00000 -0.00036 34 2S 0.02525 0.01231 0.03603 0.00000 -0.00058 35 5 H 1S -0.00209 -0.00238 -0.00073 0.00000 0.00003 36 2S -0.00589 -0.00768 -0.00348 0.00000 0.00002 37 6 H 1S 0.03956 0.01569 0.03619 0.00000 -0.00036 38 2S 0.02522 0.01230 0.03609 0.00000 -0.00059 26 27 28 29 30 26 4YY 0.00118 27 4ZZ -0.00002 0.00101 28 4XY 0.00000 0.00000 0.00205 29 4XZ 0.00000 0.00000 0.00000 0.00051 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 32 2S 0.00019 0.00007 0.00045 0.00000 0.00000 33 4 H 1S 0.00294 -0.00073 0.00394 0.00000 0.00000 34 2S 0.00224 -0.00070 0.00089 0.00000 0.00000 35 5 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 36 2S 0.00019 0.00007 0.00046 0.00000 0.00000 37 6 H 1S 0.00295 -0.00073 0.00393 0.00000 0.00000 38 2S 0.00225 -0.00070 0.00089 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21475 32 2S 0.10661 0.13610 33 4 H 1S -0.00001 -0.00110 0.21475 34 2S -0.00110 -0.00619 0.10665 0.13619 35 5 H 1S -0.00061 -0.00934 0.00000 0.00040 0.21473 36 2S -0.00933 -0.02878 0.00040 0.00429 0.10669 37 6 H 1S 0.00000 0.00040 -0.00062 -0.00934 -0.00001 38 2S 0.00040 0.00428 -0.00934 -0.02880 -0.00111 36 37 38 36 2S 0.13627 37 6 H 1S -0.00111 0.21473 38 2S -0.00623 0.10668 0.13625 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70550 3 2PX 0.77183 4 2PY 0.73392 5 2PZ 0.55163 6 3S 0.57073 7 3PX 0.22239 8 3PY 0.28501 9 3PZ 0.44379 10 4XX 0.00555 11 4YY 0.01054 12 4ZZ -0.02592 13 4XY 0.01602 14 4XZ 0.00460 15 4YZ 0.00000 16 2 C 1S 1.99170 17 2S 0.70551 18 2PX 0.77184 19 2PY 0.73388 20 2PZ 0.55161 21 3S 0.57073 22 3PX 0.22236 23 3PY 0.28510 24 3PZ 0.44378 25 4XX 0.00557 26 4YY 0.01052 27 4ZZ -0.02592 28 4XY 0.01603 29 4XZ 0.00460 30 4YZ 0.00000 31 3 H 1S 0.53143 32 2S 0.32484 33 4 H 1S 0.53141 34 2S 0.32492 35 5 H 1S 0.53135 36 2S 0.32508 37 6 H 1S 0.53135 38 2S 0.32503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907299 0.692935 0.377581 -0.034050 0.377514 -0.033988 2 C 0.692935 4.907359 -0.034027 0.377561 -0.034039 0.377511 3 H 0.377581 -0.034027 0.564079 -0.008396 -0.048058 0.005084 4 H -0.034050 0.377561 -0.008396 0.564233 0.005090 -0.048104 5 H 0.377514 -0.034039 -0.048058 0.005090 0.564372 -0.008452 6 H -0.033988 0.377511 0.005084 -0.048104 -0.008452 0.564333 Mulliken charges: 1 1 C -0.287293 2 C -0.287300 3 H 0.143738 4 H 0.143666 5 H 0.143573 6 H 0.143616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000017 2 C -0.000017 Electronic spatial extent (au): = 82.2288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7566 YY= -12.2877 ZZ= -14.9898 XY= 0.0013 XZ= -0.0016 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2548 YY= 0.7236 ZZ= -1.9784 XY= 0.0013 XZ= -0.0016 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.0025 ZZZ= 0.0007 XYY= -0.0011 XXY= -0.0060 XXZ= 0.0012 XZZ= 0.0000 YZZ= -0.0003 YYZ= 0.0007 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.3416 YYYY= -25.8980 ZZZZ= -15.5064 XXXY= 0.0063 XXXZ= -0.0043 YYYX= 0.0007 YYYZ= 0.0000 ZZZX= -0.0014 ZZZY= 0.0000 XXYY= -13.3323 XXZZ= -14.6311 YYZZ= -7.4005 XXYZ= 0.0000 YYXZ= -0.0020 ZZXY= 0.0005 N-N= 3.341345666594D+01 E-N=-2.482284381881D+02 KE= 7.780558920059D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.183642 15.871988 2 O -10.182728 15.886136 3 O -0.755257 1.544330 4 O -0.582572 1.275528 5 O -0.460866 0.946632 6 O -0.424195 1.282505 7 O -0.350446 1.050658 8 O -0.267324 1.045020 9 V 0.018749 1.233354 10 V 0.127729 0.894926 11 V 0.140250 0.911186 12 V 0.157257 1.128627 13 V 0.245734 0.970658 14 V 0.338643 1.100211 15 V 0.481499 1.452196 16 V 0.548115 1.986078 17 V 0.556510 1.536419 18 V 0.637242 2.267826 19 V 0.662542 1.519018 20 V 0.697848 2.536348 21 V 0.849416 2.437334 22 V 0.874926 2.926464 23 V 0.943041 2.813313 24 V 0.952246 2.611458 25 V 1.104877 2.351317 26 V 1.179114 2.147543 27 V 1.461431 2.658958 28 V 1.544908 2.649703 29 V 1.835022 2.976666 30 V 1.887965 3.085140 31 V 2.003403 3.486749 32 V 2.081724 3.404512 33 V 2.270650 3.560866 34 V 2.386956 3.619657 35 V 2.708092 4.853137 36 V 2.749492 4.193929 37 V 4.100550 10.081578 38 V 4.247935 9.992107 Total kinetic energy from orbitals= 7.780558920059D+01 1|1| IMPERIAL COLLEGE-CHWS-267|SP|RB3LYP|6-31G(d)|C2H4|EJR15|14-Dec-20 17|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=f ull gfprint||exercise1_dieneophile_energy_mos||0,1|C,0,-0.663866,-0.00 0186,-0.000247|C,0,0.663785,-0.000162,0.000148|H,0,-1.261485,-0.901536 ,0.000286|H,0,1.261168,-0.901799,0.000011|H,0,-1.259376,0.903018,0.000 635|H,0,1.260179,0.902405,-0.000338||Version=EM64W-G09RevD.01|State=1- A|HF=-78.5867937|RMSD=6.154e-009|Dipole=0.0000439,0.0000347,0.0001995| Quadrupole=0.9328851,0.5380017,-1.4708868,0.0009343,-0.0011676,0.00000 07|PG=C01 [X(C2H4)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. 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 Thu Dec 14 11:10:47 2017.