Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2084. 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 04-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3car bocation_optf_pop2.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; ----------------- CH3 + carbocation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.10309 -1.08247 0. H 0.25356 -2.09128 0. H 0.25358 -0.57808 -0.87365 H -1.17309 -1.08246 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) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103093 -1.082474 0.000000 2 1 0 0.253562 -2.091284 0.000000 3 1 0 0.253580 -0.578076 -0.873652 4 1 0 -1.173093 -1.082461 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry CH3(1+) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.118889 2 1 0 0.000000 1.008806 -0.237778 3 1 0 -0.873651 -0.504403 -0.237778 4 1 0 0.873651 -0.504403 -0.237778 --------------------------------------------------------------------- Rotational constants (GHZ): 273.8152474 273.8152474 164.2463727 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.8106078907 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 30 RedAO= T EigKep= 2.59D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 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 (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -39.4367109098 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.65520 -1.06548 -0.78061 -0.78061 Alpha virt. eigenvalues -- -0.52411 -0.15296 -0.12347 -0.12347 0.19561 Alpha virt. eigenvalues -- 0.19561 0.21230 0.47842 0.54373 0.54373 Alpha virt. eigenvalues -- 0.64468 1.01646 1.01646 1.39569 1.69648 Alpha virt. eigenvalues -- 1.70103 1.70103 1.96195 1.96195 2.25739 Alpha virt. eigenvalues -- 2.48949 2.48949 2.85535 3.07763 3.07763 Alpha virt. eigenvalues -- 3.84902 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -10.65520 -1.06548 -0.78061 -0.78061 -0.52411 1 1 C 1S 0.99286 -0.20786 0.00000 0.00000 -0.06054 2 2S 0.04833 0.44570 0.00000 0.00000 0.14713 3 2PX 0.00000 0.00000 0.00000 0.52515 0.00000 4 2PY 0.00000 0.00000 0.52515 0.00000 0.00000 5 2PZ 0.00073 -0.06725 0.00000 0.00000 0.60016 6 3S -0.01169 0.39321 0.00000 0.00000 0.24387 7 3PX 0.00000 0.00000 0.00000 0.19547 0.00000 8 3PY 0.00000 0.00000 0.19547 0.00000 0.00000 9 3PZ 0.00100 -0.03018 0.00000 0.00000 0.42661 10 4XX -0.00926 -0.00704 -0.01780 0.00000 -0.00519 11 4YY -0.00926 -0.00704 0.01780 0.00000 -0.00519 12 4ZZ -0.00965 -0.01699 0.00000 0.00000 -0.00428 13 4XY 0.00000 0.00000 0.00000 -0.02056 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01414 0.00000 15 4YZ 0.00000 0.00000 -0.01414 0.00000 0.00000 16 2 H 1S -0.00019 0.15494 0.28249 0.00000 -0.06637 17 2S 0.00243 0.01603 0.15146 0.00000 -0.04585 18 3PX 0.00000 0.00000 0.00000 0.00929 0.00000 19 3PY -0.00007 -0.01463 -0.00882 0.00000 0.00484 20 3PZ -0.00012 0.00405 0.00485 0.00000 0.01330 21 3 H 1S -0.00019 0.15494 -0.14125 -0.24464 -0.06637 22 2S 0.00243 0.01603 -0.07573 -0.13117 -0.04585 23 3PX 0.00006 0.01267 -0.00784 -0.00429 -0.00419 24 3PY 0.00003 0.00731 0.00476 -0.00784 -0.00242 25 3PZ -0.00012 0.00405 -0.00242 -0.00420 0.01330 26 4 H 1S -0.00019 0.15494 -0.14125 0.24464 -0.06637 27 2S 0.00243 0.01603 -0.07573 0.13117 -0.04585 28 3PX -0.00006 -0.01267 0.00784 -0.00429 0.00419 29 3PY 0.00003 0.00731 0.00476 0.00784 -0.00242 30 3PZ -0.00012 0.00405 -0.00242 0.00420 0.01330 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- -0.15296 -0.12347 -0.12347 0.19561 0.19561 1 1 C 1S -0.13860 0.00000 0.00000 0.00000 0.00000 2 2S 0.30695 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.45183 0.00000 -0.71909 4 2PY 0.00000 -0.45183 0.00000 -0.71909 0.00000 5 2PZ -0.16520 0.00000 0.00000 0.00000 0.00000 6 3S 2.08984 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.16404 0.00000 1.57427 8 3PY 0.00000 -1.16404 0.00000 1.57427 0.00000 9 3PZ -0.54200 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01974 -0.03499 0.00000 0.06410 0.00000 11 4YY -0.01974 0.03499 0.00000 -0.06410 0.00000 12 4ZZ 0.00097 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.04040 0.00000 0.07401 14 4XZ 0.00000 0.00000 0.02516 0.00000 0.04197 15 4YZ 0.00000 -0.02516 0.00000 0.04197 0.00000 16 2 H 1S -0.06699 0.19729 0.00000 -0.41468 0.00000 17 2S -1.10552 1.64246 0.00000 -0.38341 0.00000 18 3PX 0.00000 0.00000 0.01741 0.00000 0.02644 19 3PY -0.01154 0.01038 0.00000 0.03648 0.00000 20 3PZ 0.00002 -0.01108 0.00000 -0.00424 0.00000 21 3 H 1S -0.06699 -0.09865 0.17086 0.20734 0.35912 22 2S -1.10552 -0.82123 1.42241 0.19170 0.33204 23 3PX 0.01000 0.01203 -0.00343 0.00435 0.03397 24 3PY 0.00577 -0.01046 -0.01203 0.02895 0.00435 25 3PZ 0.00002 0.00554 -0.00960 0.00212 0.00367 26 4 H 1S -0.06699 -0.09865 -0.17086 0.20734 -0.35912 27 2S -1.10552 -0.82123 -1.42241 0.19170 -0.33204 28 3PX -0.01000 -0.01203 -0.00343 -0.00435 0.03397 29 3PY 0.00577 -0.01046 0.01203 0.02895 -0.00435 30 3PZ 0.00002 0.00554 0.00960 0.00212 -0.00367 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.21230 0.47842 0.54373 0.54373 0.64468 1 1 C 1S 0.02467 -0.09305 0.00000 0.00000 0.00067 2 2S -0.21050 -0.64740 0.00000 0.00000 -1.86565 3 2PX 0.00000 0.00000 -0.71521 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.71521 0.00000 5 2PZ -1.00476 -0.08321 0.00000 0.00000 0.24936 6 3S -0.08612 1.93660 0.00000 0.00000 4.32687 7 3PX 0.00000 0.00000 1.39569 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.39569 0.00000 9 3PZ 1.19034 -0.40015 0.00000 0.00000 -0.77773 10 4XX -0.01303 -0.19517 0.00000 0.19009 -0.02288 11 4YY -0.01303 -0.19517 0.00000 -0.19009 -0.02288 12 4ZZ -0.02513 0.15436 0.00000 0.00000 -0.05981 13 4XY 0.00000 0.00000 -0.21949 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.14625 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.14625 0.00000 16 2 H 1S 0.04372 -0.63567 0.00000 -0.79472 0.30044 17 2S 0.13126 -0.14158 0.00000 1.87697 -1.38227 18 3PX 0.00000 0.00000 -0.05245 0.00000 0.00000 19 3PY -0.01727 -0.05711 0.00000 -0.07854 0.06398 20 3PZ -0.00098 -0.04340 0.00000 0.04557 -0.03297 21 3 H 1S 0.04372 -0.63567 -0.68825 0.39736 0.30044 22 2S 0.13126 -0.14158 1.62550 -0.93848 -1.38227 23 3PX 0.01496 0.04946 0.04579 -0.05672 -0.05541 24 3PY 0.00864 0.02856 0.05672 0.01970 -0.03199 25 3PZ -0.00098 -0.04340 0.03947 -0.02279 -0.03297 26 4 H 1S 0.04372 -0.63567 0.68825 0.39736 0.30044 27 2S 0.13126 -0.14158 -1.62550 -0.93848 -1.38227 28 3PX -0.01496 -0.04946 0.04579 0.05672 0.05541 29 3PY 0.00864 0.02856 -0.05672 0.01970 -0.03199 30 3PZ -0.00098 -0.04340 -0.03947 -0.02279 -0.03297 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.01646 1.01646 1.39569 1.69648 1.70103 1 1 C 1S 0.00000 0.00000 -0.05980 0.00000 0.00000 2 2S 0.00000 0.00000 -0.48722 0.00000 0.00000 3 2PX 0.00000 0.01830 0.00000 0.00000 0.00000 4 2PY 0.01830 0.00000 0.00000 0.00000 0.06676 5 2PZ 0.00000 0.00000 -0.02000 0.00000 0.00000 6 3S 0.00000 0.00000 1.60353 0.00000 0.00000 7 3PX 0.00000 0.11280 0.00000 0.00000 0.00000 8 3PY 0.11280 0.00000 0.00000 0.00000 -0.55745 9 3PZ 0.00000 0.00000 -0.50948 0.00000 0.00000 10 4XX -0.35580 0.00000 0.35127 0.00000 0.46761 11 4YY 0.35580 0.00000 0.35127 0.00000 -0.46761 12 4ZZ 0.00000 0.00000 -0.87588 0.00000 0.00000 13 4XY 0.00000 -0.41085 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.58728 0.00000 0.00000 0.00000 15 4YZ 0.58728 0.00000 0.00000 0.00000 0.37467 16 2 H 1S -0.05966 0.00000 -0.36237 0.00000 0.58821 17 2S -0.02631 0.00000 -0.31268 0.00000 -0.06773 18 3PX 0.00000 -0.23791 0.00000 0.58244 0.00000 19 3PY 0.08654 0.00000 -0.00835 0.00000 0.38344 20 3PZ 0.27157 0.00000 0.22613 0.00000 0.18475 21 3 H 1S 0.02983 0.05167 -0.36237 0.00000 -0.29411 22 2S 0.01316 0.02279 -0.31268 0.00000 0.03386 23 3PX 0.14049 0.00543 0.00723 -0.29122 0.03845 24 3PY -0.15680 0.14049 0.00417 0.50441 0.31685 25 3PZ -0.13579 -0.23519 0.22613 0.00000 -0.09237 26 4 H 1S 0.02983 -0.05167 -0.36237 0.00000 -0.29411 27 2S 0.01316 -0.02279 -0.31268 0.00000 0.03386 28 3PX -0.14049 0.00543 -0.00723 -0.29122 -0.03845 29 3PY -0.15680 -0.14049 0.00417 -0.50441 0.31685 30 3PZ -0.13579 0.23519 0.22613 0.00000 -0.09237 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.70103 1.96195 1.96195 2.25739 2.48949 1 1 C 1S 0.00000 0.00000 0.00000 0.00433 0.00000 2 2S 0.00000 0.00000 0.00000 -0.18088 0.00000 3 2PX -0.06676 0.00000 0.11848 0.00000 0.00000 4 2PY 0.00000 -0.11848 0.00000 0.00000 0.07629 5 2PZ 0.00000 0.00000 0.00000 -0.15485 0.00000 6 3S 0.00000 0.00000 0.00000 0.42041 0.00000 7 3PX 0.55745 0.00000 0.23790 0.00000 0.00000 8 3PY 0.00000 -0.23790 0.00000 0.00000 0.38515 9 3PZ 0.00000 0.00000 0.00000 -0.38275 0.00000 10 4XX 0.00000 -0.21486 0.00000 -0.22741 0.56149 11 4YY 0.00000 0.21486 0.00000 -0.22741 -0.56149 12 4ZZ 0.00000 0.00000 0.00000 0.65692 0.00000 13 4XY -0.53995 0.00000 0.24809 0.00000 0.00000 14 4XZ -0.37467 0.00000 0.52498 0.00000 0.00000 15 4YZ 0.00000 -0.52498 0.00000 0.00000 -0.52282 16 2 H 1S 0.00000 -0.20694 0.00000 0.00037 0.01130 17 2S 0.00000 0.32236 0.00000 -0.16827 -0.27632 18 3PX -0.29465 0.00000 -0.36105 0.00000 0.00000 19 3PY 0.00000 0.05644 0.00000 0.26441 0.18403 20 3PZ 0.00000 0.67552 0.00000 0.55448 0.34734 21 3 H 1S 0.50941 0.10347 -0.17922 0.00037 -0.00565 22 2S -0.05865 -0.16118 0.27917 -0.16827 0.13816 23 3PX -0.36124 -0.13190 -0.13259 -0.22898 0.41135 24 3PY -0.03845 0.28490 0.13190 -0.13220 -0.52845 25 3PZ 0.15999 -0.33776 0.58502 0.55448 -0.17367 26 4 H 1S -0.50941 0.10347 0.17922 0.00037 -0.00565 27 2S 0.05865 -0.16118 -0.27917 -0.16827 0.13816 28 3PX -0.36124 0.13190 -0.13259 0.22898 -0.41135 29 3PY 0.03845 0.28490 -0.13190 -0.13220 -0.52845 30 3PZ -0.15999 -0.33776 -0.58502 0.55448 -0.17367 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.48949 2.85535 3.07763 3.07763 3.84902 1 1 C 1S 0.00000 -0.13360 0.00000 0.00000 -0.46109 2 2S 0.00000 0.99070 0.00000 0.00000 2.84050 3 2PX -0.07629 0.00000 0.99504 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99504 0.00000 5 2PZ 0.00000 -0.43369 0.00000 0.00000 0.26041 6 3S 0.00000 1.21262 0.00000 0.00000 1.74431 7 3PX -0.38515 0.00000 0.55942 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55942 0.00000 9 3PZ 0.00000 -0.21025 0.00000 0.00000 -0.21068 10 4XX 0.00000 0.12352 0.00000 -0.84544 -2.09189 11 4YY 0.00000 0.12352 0.00000 0.84544 -2.09189 12 4ZZ 0.00000 -0.62245 0.00000 0.00000 -1.74014 13 4XY -0.64836 0.00000 -0.97623 0.00000 0.00000 14 4XZ 0.52282 0.00000 -0.68748 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.68748 0.00000 16 2 H 1S 0.00000 -0.37127 0.00000 -0.83307 0.33120 17 2S 0.00000 -0.42389 0.00000 -0.55424 -0.38189 18 3PX 0.76595 0.00000 0.01011 0.00000 0.00000 19 3PY 0.00000 0.72592 0.00000 1.12148 -0.31529 20 3PZ 0.00000 -0.27822 0.00000 -0.39505 0.15438 21 3 H 1S 0.00979 -0.37127 0.72146 0.41654 0.33120 22 2S -0.23930 -0.42389 0.47999 0.27712 -0.38189 23 3PX 0.05346 -0.62866 0.84364 0.48124 0.27305 24 3PY -0.41135 -0.36296 0.48124 0.28795 0.15765 25 3PZ 0.30080 -0.27822 0.34212 0.19752 0.15438 26 4 H 1S -0.00979 -0.37127 -0.72146 0.41654 0.33120 27 2S 0.23930 -0.42389 -0.47999 0.27712 -0.38189 28 3PX 0.05346 0.62866 0.84364 -0.48124 -0.27305 29 3PY 0.41135 -0.36296 -0.48124 0.28795 0.15765 30 3PZ -0.30080 -0.27822 -0.34212 0.19752 0.15438 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05797 2 2S -0.08931 0.40197 3 2PX 0.00000 0.00000 0.55156 4 2PY 0.00000 0.00000 0.00000 0.55156 5 2PZ 0.02940 -0.05988 0.00000 0.00000 0.00905 6 3S -0.18668 0.34937 0.00000 0.00000 -0.05290 7 3PX 0.00000 0.00000 0.20530 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20530 0.00000 9 3PZ 0.01453 -0.02681 0.00000 0.00000 0.00406 10 4XX -0.01546 -0.00717 0.00000 -0.01870 0.00093 11 4YY -0.01546 -0.00717 0.00000 0.01870 0.00093 12 4ZZ -0.01210 -0.01607 0.00000 0.00000 0.00227 13 4XY 0.00000 0.00000 -0.02159 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01485 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01485 0.00000 16 2 H 1S -0.06478 0.13809 0.00000 0.29670 -0.02084 17 2S -0.00184 0.01452 0.00000 0.15908 -0.00215 18 3PX 0.00000 0.00000 0.00976 0.00000 0.00000 19 3PY 0.00594 -0.01304 0.00000 -0.00926 0.00197 20 3PZ -0.00192 0.00360 0.00000 0.00509 -0.00055 21 3 H 1S -0.06478 0.13809 -0.25695 -0.14835 -0.02084 22 2S -0.00184 0.01452 -0.13776 -0.07954 -0.00215 23 3PX -0.00515 0.01130 -0.00451 -0.00823 -0.00170 24 3PY -0.00297 0.00652 -0.00823 0.00500 -0.00098 25 3PZ -0.00192 0.00360 -0.00441 -0.00254 -0.00055 26 4 H 1S -0.06478 0.13809 0.25695 -0.14835 -0.02084 27 2S -0.00184 0.01452 0.13776 -0.07954 -0.00215 28 3PX 0.00515 -0.01130 -0.00451 0.00823 0.00170 29 3PY -0.00297 0.00652 0.00823 0.00500 -0.00098 30 3PZ -0.00192 0.00360 0.00441 -0.00254 -0.00055 6 7 8 9 10 6 3S 0.30950 7 3PX 0.00000 0.07641 8 3PY 0.00000 0.00000 0.07641 9 3PZ -0.02376 0.00000 0.00000 0.00182 10 4XX -0.00532 0.00000 -0.00696 0.00041 0.00090 11 4YY -0.00532 0.00000 0.00696 0.00041 -0.00036 12 4ZZ -0.01313 0.00000 0.00000 0.00101 0.00042 13 4XY 0.00000 -0.00804 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00553 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00553 0.00000 0.00050 16 2 H 1S 0.12185 0.00000 0.11043 -0.00935 -0.01224 17 2S 0.01255 0.00000 0.05921 -0.00096 -0.00566 18 3PX 0.00000 0.00363 0.00000 0.00000 0.00000 19 3PY -0.01150 0.00000 -0.00345 0.00088 0.00052 20 3PZ 0.00319 0.00000 0.00189 -0.00024 -0.00023 21 3 H 1S 0.12185 -0.09564 -0.05522 -0.00935 0.00285 22 2S 0.01255 -0.05128 -0.02960 -0.00096 0.00243 23 3PX 0.00996 -0.00168 -0.00306 -0.00076 0.00010 24 3PY 0.00575 -0.00306 0.00186 -0.00044 -0.00027 25 3PZ 0.00319 -0.00164 -0.00095 -0.00024 0.00003 26 4 H 1S 0.12185 0.09564 -0.05522 -0.00935 0.00285 27 2S 0.01255 0.05128 -0.02960 -0.00096 0.00243 28 3PX -0.00996 -0.00168 0.00306 0.00076 -0.00010 29 3PY 0.00575 0.00306 0.00186 -0.00044 -0.00027 30 3PZ 0.00319 0.00164 -0.00095 -0.00024 0.00003 11 12 13 14 15 11 4YY 0.00090 12 4ZZ 0.00042 0.00076 13 4XY 0.00000 0.00000 0.00085 14 4XZ 0.00000 0.00000 0.00058 0.00040 15 4YZ -0.00050 0.00000 0.00000 0.00000 0.00040 16 2 H 1S 0.00788 -0.00526 0.00000 0.00000 -0.00799 17 2S 0.00512 -0.00059 0.00000 0.00000 -0.00428 18 3PX 0.00000 0.00000 -0.00038 -0.00026 0.00000 19 3PY -0.00011 0.00050 0.00000 0.00000 0.00025 20 3PZ 0.00012 -0.00014 0.00000 0.00000 -0.00014 21 3 H 1S -0.00721 -0.00526 0.01006 0.00692 0.00400 22 2S -0.00297 -0.00059 0.00539 0.00371 0.00214 23 3PX -0.00046 -0.00043 0.00018 0.00012 0.00022 24 3PY 0.00007 -0.00025 0.00032 0.00022 -0.00013 25 3PZ -0.00014 -0.00014 0.00017 0.00012 0.00007 26 4 H 1S -0.00721 -0.00526 -0.01006 -0.00692 0.00400 27 2S -0.00297 -0.00059 -0.00539 -0.00371 0.00214 28 3PX 0.00046 0.00043 0.00018 0.00012 -0.00022 29 3PY 0.00007 -0.00025 -0.00032 -0.00022 -0.00013 30 3PZ -0.00014 -0.00014 -0.00017 -0.00012 0.00007 16 17 18 19 20 16 2 H 1S 0.20761 17 2S 0.09054 0.04640 18 3PX 0.00000 0.00000 0.00017 19 3PY -0.00951 -0.00314 0.00000 0.00058 20 3PZ 0.00399 0.00160 0.00000 -0.00020 0.00008 21 3 H 1S -0.03179 -0.03782 -0.00454 -0.00204 -0.00011 22 2S -0.03782 -0.02241 -0.00244 0.00087 -0.00060 23 3PX -0.00050 -0.00197 -0.00008 -0.00023 0.00003 24 3PY 0.00496 0.00168 -0.00015 -0.00030 0.00011 25 3PZ -0.00011 -0.00060 -0.00008 -0.00008 0.00001 26 4 H 1S -0.03179 -0.03782 0.00454 -0.00204 -0.00011 27 2S -0.03782 -0.02241 0.00244 0.00087 -0.00060 28 3PX 0.00050 0.00197 -0.00008 0.00023 -0.00003 29 3PY 0.00496 0.00168 0.00015 -0.00030 0.00011 30 3PZ -0.00011 -0.00060 0.00008 -0.00008 0.00001 21 22 23 24 25 21 3 H 1S 0.20761 22 2S 0.09054 0.04640 23 3PX 0.00824 0.00272 0.00048 24 3PY 0.00476 0.00157 0.00018 0.00028 25 3PZ 0.00399 0.00160 0.00018 0.00010 0.00008 26 4 H 1S -0.03179 -0.03782 0.00404 -0.00292 -0.00011 27 2S -0.03782 -0.02241 0.00047 -0.00254 -0.00060 28 3PX -0.00404 -0.00047 -0.00041 -0.00004 -0.00010 29 3PY -0.00292 -0.00254 0.00004 0.00003 -0.00003 30 3PZ -0.00011 -0.00060 0.00010 -0.00003 0.00001 26 27 28 29 30 26 4 H 1S 0.20761 27 2S 0.09054 0.04640 28 3PX -0.00824 -0.00272 0.00048 29 3PY 0.00476 0.00157 -0.00018 0.00028 30 3PZ 0.00399 0.00160 -0.00018 0.00010 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05797 2 2S -0.01956 0.40197 3 2PX 0.00000 0.00000 0.55156 4 2PY 0.00000 0.00000 0.00000 0.55156 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00905 6 3S -0.03440 0.28379 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11697 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00231 10 4XX -0.00122 -0.00509 0.00000 0.00000 0.00000 11 4YY -0.00122 -0.00509 0.00000 0.00000 0.00000 12 4ZZ -0.00096 -0.01142 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 H 1S -0.00231 0.03956 0.00000 0.10687 0.00265 17 2S -0.00017 0.00705 0.00000 0.03990 0.00019 18 3PX 0.00000 0.00000 0.00158 0.00000 0.00000 19 3PY -0.00029 0.00372 0.00000 0.00286 0.00033 20 3PZ -0.00003 0.00036 0.00000 0.00085 -0.00006 21 3 H 1S -0.00231 0.03956 0.08015 0.02672 0.00265 22 2S -0.00017 0.00705 0.02993 0.00998 0.00019 23 3PX -0.00022 0.00279 0.00086 0.00168 0.00025 24 3PY -0.00007 0.00093 0.00168 0.00022 0.00008 25 3PZ -0.00003 0.00036 0.00064 0.00021 -0.00006 26 4 H 1S -0.00231 0.03956 0.08015 0.02672 0.00265 27 2S -0.00017 0.00705 0.02993 0.00998 0.00019 28 3PX -0.00022 0.00279 0.00086 0.00168 0.00025 29 3PY -0.00007 0.00093 0.00168 0.00022 0.00008 30 3PZ -0.00003 0.00036 0.00064 0.00021 -0.00006 6 7 8 9 10 6 3S 0.30950 7 3PX 0.00000 0.07641 8 3PY 0.00000 0.00000 0.07641 9 3PZ 0.00000 0.00000 0.00000 0.00182 10 4XX -0.00335 0.00000 0.00000 0.00000 0.00090 11 4YY -0.00335 0.00000 0.00000 0.00000 -0.00012 12 4ZZ -0.00827 0.00000 0.00000 0.00000 0.00014 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 H 1S 0.04692 0.00000 0.05376 0.00161 -0.00152 17 2S 0.00895 0.00000 0.03234 0.00019 -0.00203 18 3PX 0.00000 0.00076 0.00000 0.00000 0.00000 19 3PY 0.00188 0.00000 0.00005 0.00007 -0.00006 20 3PZ 0.00018 0.00000 0.00015 -0.00004 -0.00001 21 3 H 1S 0.04692 0.04032 0.01344 0.00161 0.00101 22 2S 0.00895 0.02425 0.00808 0.00019 0.00100 23 3PX 0.00141 -0.00007 0.00029 0.00005 0.00002 24 3PY 0.00047 0.00029 0.00029 0.00002 -0.00007 25 3PZ 0.00018 0.00011 0.00004 -0.00004 0.00001 26 4 H 1S 0.04692 0.04032 0.01344 0.00161 0.00101 27 2S 0.00895 0.02425 0.00808 0.00019 0.00100 28 3PX 0.00141 -0.00007 0.00029 0.00005 0.00002 29 3PY 0.00047 0.00029 0.00029 0.00002 -0.00007 30 3PZ 0.00018 0.00011 0.00004 -0.00004 0.00001 11 12 13 14 15 11 4YY 0.00090 12 4ZZ 0.00014 0.00076 13 4XY 0.00000 0.00000 0.00085 14 4XZ 0.00000 0.00000 0.00000 0.00040 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 16 2 H 1S 0.00341 -0.00086 0.00000 0.00000 0.00151 17 2S 0.00220 -0.00022 0.00000 0.00000 0.00019 18 3PX 0.00000 0.00000 -0.00011 0.00003 0.00000 19 3PY 0.00004 -0.00010 0.00000 0.00000 0.00006 20 3PZ 0.00003 0.00001 0.00000 0.00000 -0.00002 21 3 H 1S -0.00145 -0.00086 0.00233 0.00113 0.00038 22 2S -0.00112 -0.00022 0.00029 0.00014 0.00005 23 3PX -0.00010 -0.00007 0.00004 0.00002 0.00003 24 3PY 0.00000 -0.00002 -0.00001 0.00003 0.00000 25 3PZ -0.00001 0.00001 0.00003 -0.00002 -0.00001 26 4 H 1S -0.00145 -0.00086 0.00233 0.00113 0.00038 27 2S -0.00112 -0.00022 0.00029 0.00014 0.00005 28 3PX -0.00010 -0.00007 0.00004 0.00002 0.00003 29 3PY 0.00000 -0.00002 -0.00001 0.00003 0.00000 30 3PZ -0.00001 0.00001 0.00003 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.20761 17 2S 0.05960 0.04640 18 3PX 0.00000 0.00000 0.00017 19 3PY 0.00000 0.00000 0.00000 0.00058 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 21 3 H 1S -0.00067 -0.00595 0.00005 0.00004 0.00000 22 2S -0.00595 -0.00930 0.00013 -0.00008 0.00000 23 3PX -0.00001 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00010 0.00015 0.00000 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00067 -0.00595 0.00005 0.00004 0.00000 27 2S -0.00595 -0.00930 0.00013 -0.00008 0.00000 28 3PX -0.00001 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00010 0.00015 0.00000 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20761 22 2S 0.05960 0.04640 23 3PX 0.00000 0.00000 0.00048 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 26 4 H 1S -0.00067 -0.00595 0.00010 0.00000 0.00000 27 2S -0.00595 -0.00930 0.00005 0.00000 0.00000 28 3PX 0.00010 0.00005 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20761 27 2S 0.05960 0.04640 28 3PX 0.00000 0.00000 0.00048 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 C 1S 1.99217 2 2S 0.79665 3 2PX 0.89661 4 2PY 0.89661 5 2PZ 0.02071 6 3S 0.71772 7 3PX 0.32396 8 3PY 0.32396 9 3PZ 0.00960 10 4XX -0.00844 11 4YY -0.00844 12 4ZZ -0.02309 13 4XY 0.00607 14 4XZ 0.00304 15 4YZ 0.00304 16 2 H 1S 0.50575 17 2S 0.16416 18 3PX 0.00279 19 3PY 0.00908 20 3PZ 0.00149 21 3 H 1S 0.50575 22 2S 0.16416 23 3PX 0.00751 24 3PY 0.00437 25 3PZ 0.00149 26 4 H 1S 0.50575 27 2S 0.16416 28 3PX 0.00751 29 3PY 0.00437 30 3PZ 0.00149 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.892964 0.352393 0.352393 0.352393 2 H 0.352393 0.374052 -0.021580 -0.021580 3 H 0.352393 -0.021580 0.374052 -0.021580 4 H 0.352393 -0.021580 -0.021580 0.374052 Mulliken charges: 1 1 C 0.049857 2 H 0.316714 3 H 0.316714 4 H 0.316714 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 Electronic spatial extent (au): = 21.8102 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0261 Tot= 0.0261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5285 YY= -4.5285 ZZ= -4.3918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0456 YY= -0.0456 ZZ= 0.0911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2725 ZZZ= 0.2814 XYY= 0.0000 XXY= -1.2725 XXZ= -0.8460 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8460 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.4150 YYYY= -8.4150 ZZZZ= -3.9204 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4536 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8050 XXZZ= -2.2497 YYZZ= -2.2497 XXYZ= 0.4536 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.810607890741D+00 E-N=-1.074822707395D+02 KE= 3.915345033754D+01 Symmetry A' KE= 3.689659240777D+01 Symmetry A" KE= 2.256857929766D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.655198 15.885982 2 (A1)--O -1.065482 1.433885 3 (E)--O -0.780613 1.128429 4 (E)--O -0.780613 1.128429 5 (A1)--V -0.524108 1.245937 6 (A1)--V -0.152958 0.997549 7 (E)--V -0.123470 0.973720 8 (E)--V -0.123470 0.973720 9 (E)--V 0.195608 1.452343 10 (E)--V 0.195608 1.452343 11 (A1)--V 0.212302 1.958719 12 (A1)--V 0.478423 1.869139 13 (E)--V 0.543725 2.300084 14 (E)--V 0.543725 2.300084 15 (A1)--V 0.644676 2.310632 16 (E)--V 1.016464 2.422808 17 (E)--V 1.016464 2.422808 18 (A1)--V 1.395693 2.846440 19 (A2)--V 1.696482 2.850132 20 (E)--V 1.701034 3.144080 21 (E)--V 1.701034 3.144080 22 (E)--V 1.961945 3.257877 23 (E)--V 1.961945 3.257877 24 (A1)--V 2.257387 3.525640 25 (E)--V 2.489494 3.817509 26 (E)--V 2.489494 3.817509 27 (A1)--V 2.855353 4.952998 28 (E)--V 3.077626 5.162890 29 (E)--V 3.077626 5.162890 30 (A1)--V 3.849025 9.630241 Total kinetic energy from orbitals= 3.915345033754D+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: CH3 + carbocation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -10.55738 2 C 1 S Val( 2S) 1.27837 -0.72590 3 C 1 S Ryd( 3S) 0.00000 0.58382 4 C 1 S Ryd( 4S) 0.00000 3.76368 5 C 1 px Val( 2p) 1.22388 -0.42616 6 C 1 px Ryd( 3p) 0.00000 0.23089 7 C 1 py Val( 2p) 1.22388 -0.42616 8 C 1 py Ryd( 3p) 0.00000 0.23089 9 C 1 pz Val( 2p) 0.02847 -0.46015 10 C 1 pz Ryd( 3p) 0.00002 0.21299 11 C 1 dxy Ryd( 3d) 0.00063 1.97305 12 C 1 dxz Ryd( 3d) 0.00040 1.70462 13 C 1 dyz Ryd( 3d) 0.00040 1.70462 14 C 1 dx2y2 Ryd( 3d) 0.00063 1.97305 15 C 1 dz2 Ryd( 3d) 0.00022 1.63328 16 H 2 S Val( 1S) 0.74724 -0.24754 17 H 2 S Ryd( 2S) 0.00017 0.31902 18 H 2 px Ryd( 2p) 0.00010 1.92994 19 H 2 py Ryd( 2p) 0.00045 2.60667 20 H 2 pz Ryd( 2p) 0.00007 1.97194 21 H 3 S Val( 1S) 0.74724 -0.24754 22 H 3 S Ryd( 2S) 0.00017 0.31902 23 H 3 px Ryd( 2p) 0.00036 2.43749 24 H 3 py Ryd( 2p) 0.00018 2.09913 25 H 3 pz Ryd( 2p) 0.00007 1.97194 26 H 4 S Val( 1S) 0.74724 -0.24754 27 H 4 S Ryd( 2S) 0.00017 0.31902 28 H 4 px Ryd( 2p) 0.00036 2.43749 29 H 4 py Ryd( 2p) 0.00018 2.09913 30 H 4 pz Ryd( 2p) 0.00007 1.97194 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.24409 1.99901 3.75459 0.00230 5.75591 H 2 0.25197 0.00000 0.74724 0.00079 0.74803 H 3 0.25197 0.00000 0.74724 0.00079 0.74803 H 4 0.25197 0.00000 0.74724 0.00079 0.74803 ======================================================================= * Total * 1.00000 1.99901 5.99630 0.00468 8.00000 Natural Population -------------------------------------------------------- Core 1.99901 ( 99.9506% of 2) Valence 5.99630 ( 99.9384% of 6) Natural Minimal Basis 7.99532 ( 99.9414% of 8) Natural Rydberg Basis 0.00468 ( 0.0586% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.28)2p( 2.48) H 2 1S( 0.75) H 3 1S( 0.75) H 4 1S( 0.75) 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 7.99621 0.00379 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99901 ( 99.951% of 2) Valence Lewis 5.99720 ( 99.953% of 6) ================== ============================ Total Lewis 7.99621 ( 99.953% of 8) ----------------------------------------------------- Valence non-Lewis 0.00298 ( 0.037% of 8) Rydberg non-Lewis 0.00081 ( 0.010% of 8) ================== ============================ Total non-Lewis 0.00379 ( 0.047% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99907) BD ( 1) C 1 - H 2 ( 62.62%) 0.7913* C 1 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5711 0.0000 0.0000 0.0000 0.0000 0.8162 -0.0002 -0.0844 -0.0021 0.0000 0.0000 -0.0148 -0.0185 -0.0075 ( 37.38%) 0.6114* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0004 0.0000 -0.0246 0.0098 2. (1.99907) BD ( 1) C 1 - H 3 ( 62.62%) 0.7913* C 1 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5711 0.0000 0.0000 -0.7068 0.0002 -0.4081 0.0001 -0.0844 -0.0021 0.0161 0.0128 0.0074 0.0093 -0.0075 ( 37.38%) 0.6114* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0004 0.0213 0.0123 0.0098 3. (1.99907) BD ( 1) C 1 - H 4 ( 62.62%) 0.7913* C 1 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5711 0.0000 0.0000 0.7068 -0.0002 -0.4081 0.0001 -0.0844 -0.0021 -0.0161 -0.0128 0.0074 0.0093 -0.0075 ( 37.38%) 0.6114* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0004 -0.0213 0.0123 0.0098 4. (1.99901) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00055) LP*( 1) C 1 s( 2.15%)p45.42( 97.63%)d 0.10( 0.22%) 0.0000 0.1466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9868 0.0492 0.0000 0.0000 0.0000 0.0000 0.0474 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 16. (0.00017) RY*( 1) H 2 s( 98.79%)p 0.01( 1.21%) -0.0032 0.9939 0.0000 -0.1099 0.0059 17. (0.00010) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 1.27%)p77.87( 98.73%) 19. (0.00000) RY*( 4) H 2 s( 0.01%)p99.99( 99.99%) 20. (0.00017) RY*( 1) H 3 s( 98.79%)p 0.01( 1.21%) -0.0032 0.9939 0.0952 0.0549 0.0059 21. (0.00010) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 1.27%)p77.87( 98.73%) 23. (0.00000) RY*( 4) H 3 s( 0.01%)p99.99( 99.99%) 24. (0.00017) RY*( 1) H 4 s( 98.79%)p 0.01( 1.21%) -0.0032 0.9939 -0.0952 0.0549 0.0059 25. (0.00010) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 1.27%)p77.87( 98.73%) 27. (0.00000) RY*( 4) H 4 s( 0.01%)p99.99( 99.99%) 28. (0.00081) BD*( 1) C 1 - H 2 ( 37.38%) 0.6114* C 1 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 -0.5711 0.0000 0.0000 0.0000 0.0000 -0.8162 0.0002 0.0844 0.0021 0.0000 0.0000 0.0148 0.0185 0.0075 ( 62.62%) -0.7913* H 2 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0004 0.0000 0.0246 -0.0098 29. (0.00081) BD*( 1) C 1 - H 3 ( 37.38%) 0.6114* C 1 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 -0.5711 0.0000 0.0000 0.7068 -0.0002 0.4081 -0.0001 0.0844 0.0021 -0.0161 -0.0128 -0.0074 -0.0093 0.0075 ( 62.62%) -0.7913* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0004 -0.0213 -0.0123 -0.0098 30. (0.00081) BD*( 1) C 1 - H 4 ( 37.38%) 0.6114* C 1 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 -0.5711 0.0000 0.0000 -0.7068 0.0002 0.4081 -0.0001 0.0844 0.0021 0.0161 0.0128 -0.0074 -0.0093 0.0075 ( 62.62%) -0.7913* H 4 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0004 0.0213 -0.0123 -0.0098 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 2 109.5 90.0 96.1 90.0 13.4 -- -- -- 2. BD ( 1) C 1 - H 3 109.5 210.0 96.1 210.0 13.4 -- -- -- 3. BD ( 1) C 1 - H 4 109.5 330.0 96.1 330.0 13.4 -- -- -- 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 4. CR ( 1) C 1 / 5. LP*( 1) C 1 3.49 10.07 0.167 4. CR ( 1) C 1 / 16. RY*( 1) H 2 0.80 10.92 0.083 4. CR ( 1) C 1 / 20. RY*( 1) H 3 0.80 10.92 0.083 4. CR ( 1) C 1 / 24. RY*( 1) H 4 0.80 10.92 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99907 -0.90606 2. BD ( 1) C 1 - H 3 1.99907 -0.90606 3. BD ( 1) C 1 - H 4 1.99907 -0.90606 4. CR ( 1) C 1 1.99901 -10.55729 5(g),16(v),20(v),24(v) 5. LP*( 1) C 1 0.00055 -0.48399 6. RY*( 1) C 1 0.00000 3.76368 7. RY*( 2) C 1 0.00000 0.23084 8. RY*( 3) C 1 0.00000 0.23084 9. RY*( 4) C 1 0.00000 0.58382 10. RY*( 5) C 1 0.00000 0.22003 11. RY*( 6) C 1 0.00000 1.96780 12. RY*( 7) C 1 0.00000 1.70162 13. RY*( 8) C 1 0.00000 1.70139 14. RY*( 9) C 1 0.00000 1.96803 15. RY*( 10) C 1 0.00000 1.62459 16. RY*( 1) H 2 0.00017 0.36237 17. RY*( 2) H 2 0.00010 1.92994 18. RY*( 3) H 2 0.00000 2.55898 19. RY*( 4) H 2 0.00000 1.97065 20. RY*( 1) H 3 0.00017 0.36237 21. RY*( 2) H 3 0.00010 1.92994 22. RY*( 3) H 3 0.00000 2.55898 23. RY*( 4) H 3 0.00000 1.97065 24. RY*( 1) H 4 0.00017 0.36237 25. RY*( 2) H 4 0.00010 1.92994 26. RY*( 3) H 4 0.00000 2.55898 27. RY*( 4) H 4 0.00000 1.97065 28. BD*( 1) C 1 - H 2 0.00081 0.15207 29. BD*( 1) C 1 - H 3 0.00081 0.15207 30. BD*( 1) C 1 - H 4 0.00081 0.15207 ------------------------------- Total Lewis 7.99621 ( 99.9527%) Valence non-Lewis 0.00298 ( 0.0372%) Rydberg non-Lewis 0.00081 ( 0.0101%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 1.00000 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 -0.035612491 -0.050362356 -0.087230870 2 1 0.029181271 -0.013814244 0.039677626 3 1 0.029181942 0.041268424 0.007875618 4 1 -0.022750722 0.022908176 0.039677626 ------------------------------------------------------------------- Cartesian Forces: Max 0.087230870 RMS 0.040066531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069821624 RMS 0.040453308 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.05269 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-7.21986482D-02 EMin= 5.26881087D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.10338622 RMS(Int)= 0.05949037 Iteration 2 RMS(Cart)= 0.02831890 RMS(Int)= 0.02870195 Iteration 3 RMS(Cart)= 0.00204653 RMS(Int)= 0.02859992 Iteration 4 RMS(Cart)= 0.00007875 RMS(Int)= 0.02859972 Iteration 5 RMS(Cart)= 0.00000403 RMS(Int)= 0.02859972 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.02859972 ClnCor: largest displacement from symmetrization is 4.21D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02275 0.00000 0.03408 0.02091 2.04291 R2 2.02201 0.02275 0.00000 0.03408 0.02091 2.04291 R3 2.02201 0.02275 0.00000 0.03408 0.02091 2.04291 A1 1.91063 0.00713 0.00000 0.11409 0.12156 2.03219 A2 1.91063 0.04988 0.00000 0.18988 0.12156 2.03219 A3 1.91063 0.04988 0.00000 0.18988 0.12156 2.03219 D1 -2.09439 -0.06982 0.00000 -0.37229 -0.40777 -2.50217 Item Value Threshold Converged? Maximum Force 0.069822 0.000450 NO RMS Force 0.040453 0.000300 NO Maximum Displacement 0.175873 0.001800 NO RMS Displacement 0.113167 0.001200 NO Predicted change in Energy=-3.868626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141088 -1.136206 -0.093068 2 1 0 0.290242 -2.117898 0.044535 3 1 0 0.290262 -0.526201 -0.874432 4 1 0 -1.210411 -1.056748 0.044535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.081064 0.000000 3 H 1.081064 1.837934 0.000000 4 H 1.081064 1.837934 1.837934 0.000000 Stoichiometry CH3(1+) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.068879 2 1 0 0.000000 1.061131 -0.137759 3 1 0 -0.918967 -0.530566 -0.137759 4 1 0 0.918967 -0.530566 -0.137759 --------------------------------------------------------------------- Rotational constants (GHZ): 279.9363408 279.9363408 148.4473545 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.6746989900 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 30 RedAO= T EigKep= 3.11D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.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 (A1) (A1) (E) (E) 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) 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=993785. 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) = -39.4695403014 A.U. after 10 cycles NFock= 10 Conv=0.31D-09 -V/T= 2.0090 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 -0.022540508 -0.031876261 -0.055211754 2 1 0.014952693 -0.002525708 0.022959573 3 1 0.014952981 0.021146158 0.009292608 4 1 -0.007365166 0.013255812 0.022959573 ------------------------------------------------------------------- Cartesian Forces: Max 0.055211754 RMS 0.023881340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044194979 RMS 0.019999463 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.28D-02 DEPred=-3.87D-02 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 5.0454D-01 1.3810D+00 Trust test= 8.49D-01 RLast= 4.60D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37161 R2 -0.00069 0.37161 R3 -0.00069 -0.00069 0.37161 A1 -0.01343 -0.01343 -0.01343 0.11824 A2 0.00144 0.00144 0.00144 -0.03132 0.17306 A3 0.00144 0.00144 0.00144 -0.03132 0.01306 D1 -0.01253 -0.01253 -0.01253 -0.00542 -0.03834 A3 D1 A3 0.17306 D1 -0.03834 0.03644 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05848 0.16000 0.20241 0.37230 0.37230 Eigenvalues --- 0.37387 RFO step: Lambda=-1.32110949D-03 EMin= 5.84836947D-02 Quartic linear search produced a step of 0.96197. Iteration 1 RMS(Cart)= 0.06295653 RMS(Int)= 0.11090744 Iteration 2 RMS(Cart)= 0.04720202 RMS(Int)= 0.04948464 Iteration 3 RMS(Cart)= 0.00635633 RMS(Int)= 0.04834150 Iteration 4 RMS(Cart)= 0.00040061 RMS(Int)= 0.04833657 Iteration 5 RMS(Cart)= 0.00002785 RMS(Int)= 0.04833655 Iteration 6 RMS(Cart)= 0.00000197 RMS(Int)= 0.04833655 Iteration 7 RMS(Cart)= 0.00000014 RMS(Int)= 0.04833655 ClnCor: largest displacement from symmetrization is 4.42D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04291 0.01118 0.02011 -0.00089 0.03290 2.07581 R2 2.04291 0.01118 0.02011 -0.00089 0.03290 2.07581 R3 2.04291 0.01118 0.02011 -0.00089 0.03290 2.07581 A1 2.03219 -0.00100 0.11693 0.08245 0.05955 2.09174 A2 2.03219 0.01534 0.11693 -0.01714 0.05955 2.09174 A3 2.03219 0.01534 0.11693 -0.01714 0.05955 2.09174 D1 -2.50217 -0.04419 -0.39227 -0.10284 -0.50401 -3.00618 Item Value Threshold Converged? Maximum Force 0.044195 0.000450 NO RMS Force 0.019999 0.000300 NO Maximum Displacement 0.187891 0.001800 NO RMS Displacement 0.110840 0.001200 NO Predicted change in Energy=-1.624249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181680 -1.193611 -0.192495 2 1 0 0.321402 -2.128582 0.089250 3 1 0 0.321422 -0.482136 -0.861327 4 1 0 -1.230870 -1.030932 0.089250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.098473 0.000000 3 H 1.098473 1.901153 0.000000 4 H 1.098473 1.901153 1.901153 0.000000 Stoichiometry CH3(1+) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.014335 2 1 0 0.000000 1.097631 -0.028670 3 1 0 -0.950577 -0.548816 -0.028670 4 1 0 0.950577 -0.548816 -0.028670 --------------------------------------------------------------------- Rotational constants (GHZ): 276.7987310 276.7987310 138.7387587 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.5063330645 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 30 RedAO= T EigKep= 3.49D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.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 (A1) (A1) (E) (E) 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) 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=993785. 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) = -39.4840511878 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0111 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 -0.005041972 -0.007130239 -0.012350037 2 1 0.000666768 0.004169117 0.003495788 3 1 0.000666729 0.000942872 0.005358462 4 1 0.003708475 0.002018250 0.003495788 ------------------------------------------------------------------- Cartesian Forces: Max 0.012350037 RMS 0.005155298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008911921 RMS 0.003715519 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.45D-02 DEPred=-1.62D-02 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 8.4853D-01 1.5528D+00 Trust test= 8.93D-01 RLast= 5.18D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36246 R2 -0.00984 0.36246 R3 -0.00984 -0.00984 0.36246 A1 -0.01874 -0.01874 -0.01874 0.11703 A2 -0.01776 -0.01776 -0.01776 -0.03955 0.13730 A3 -0.01776 -0.01776 -0.01776 -0.03955 -0.02270 D1 -0.01088 -0.01088 -0.01088 0.00258 -0.02389 A3 D1 A3 0.13730 D1 -0.02389 0.06253 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06047 0.16000 0.17383 0.34365 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-3.55663162D-04 EMin= 6.04747286D-02 Quartic linear search produced a step of 0.22508. Iteration 1 RMS(Cart)= 0.03017084 RMS(Int)= 0.00802202 Iteration 2 RMS(Cart)= 0.00129518 RMS(Int)= 0.00790970 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00790970 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00790970 ClnCor: largest displacement from symmetrization is 9.92D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07581 -0.00235 0.00740 -0.01643 -0.00575 2.07006 R2 2.07581 -0.00235 0.00740 -0.01643 -0.00575 2.07006 R3 2.07581 -0.00235 0.00740 -0.01643 -0.00575 2.07006 A1 2.09174 -0.00011 0.01340 0.01613 0.00263 2.09437 A2 2.09174 0.00058 0.01340 -0.00610 0.00263 2.09437 A3 2.09174 0.00058 0.01340 -0.00610 0.00263 2.09437 D1 -3.00618 -0.00891 -0.11344 -0.03447 -0.14801 3.12899 Item Value Threshold Converged? Maximum Force 0.008912 0.000450 NO RMS Force 0.003716 0.000300 NO Maximum Displacement 0.054324 0.001800 NO RMS Displacement 0.029194 0.001200 NO Predicted change in Energy=-6.674295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193416 -1.210208 -0.221243 2 1 0 0.324287 -2.121187 0.098232 3 1 0 0.324307 -0.478055 -0.850432 4 1 0 -1.224859 -1.025746 0.098232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.095429 0.000000 3 H 1.095429 1.897326 0.000000 4 H 1.095429 1.897326 1.897326 0.000000 Stoichiometry CH3(1+) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.001328 2 1 0 0.000000 1.095422 0.002656 3 1 0 -0.948663 -0.547711 0.002656 4 1 0 0.948663 -0.547711 0.002656 --------------------------------------------------------------------- Rotational constants (GHZ): 278.5922296 278.5922296 139.2990586 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.5321183805 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 30 RedAO= T EigKep= 3.47D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.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 (?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) 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=993785. 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) = -39.4846743638 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0108 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 0.000463689 0.000655738 0.001135781 2 1 -0.000346238 0.000120267 -0.000495973 3 1 -0.000346245 -0.000489652 -0.000143836 4 1 0.000228794 -0.000286353 -0.000495973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135781 RMS 0.000506294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828601 RMS 0.000411747 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -6.23D-04 DEPred=-6.67D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.4270D+00 4.4525D-01 Trust test= 9.34D-01 RLast= 1.48D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36482 R2 -0.00748 0.36482 R3 -0.00748 -0.00748 0.36482 A1 -0.01858 -0.01858 -0.01858 0.11704 A2 -0.01706 -0.01706 -0.01706 -0.03972 0.12579 A3 -0.01706 -0.01706 -0.01706 -0.03972 -0.03421 D1 -0.00144 -0.00144 -0.00144 0.00359 -0.00100 A3 D1 A3 0.12579 D1 -0.00100 0.06601 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06585 0.16000 0.16162 0.34992 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-2.76323701D-06 EMin= 6.58464010D-02 Quartic linear search produced a step of -0.07826. Iteration 1 RMS(Cart)= 0.00255674 RMS(Int)= 0.00014782 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00014754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014754 ClnCor: largest displacement from symmetrization is 1.98D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07006 -0.00041 0.00045 -0.00160 -0.00121 2.06885 R2 2.07006 -0.00041 0.00045 -0.00160 -0.00121 2.06885 R3 2.07006 -0.00041 0.00045 -0.00160 -0.00121 2.06885 A1 2.09437 0.00000 -0.00021 -0.00029 0.00002 2.09440 A2 2.09437 0.00001 -0.00021 0.00015 0.00002 2.09440 A3 2.09437 0.00001 -0.00021 0.00015 0.00002 2.09440 D1 3.12899 0.00083 0.01158 0.00092 0.01250 3.14150 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.004576 0.001800 NO RMS Displacement 0.002569 0.001200 NO Predicted change in Energy=-5.844177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192428 -1.208810 -0.218821 2 1 0 0.323659 -2.121124 0.097241 3 1 0 0.323679 -0.478944 -0.850872 4 1 0 -1.224590 -1.026318 0.097241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.094787 0.000000 3 H 1.094787 1.896226 0.000000 4 H 1.094787 1.896226 1.896226 0.000000 Stoichiometry CH3(1+) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000010 2 1 0 0.000000 1.094787 0.000020 3 1 0 -0.948113 -0.547393 0.000020 4 1 0 0.948113 -0.547393 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 278.9213157 278.9213157 139.4606580 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.5377033801 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 30 RedAO= T EigKep= 3.46D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.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 (?A) (?A) (?A) (?A) Virtual (?A) (?A) (?B) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (?B) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -39.4846802937 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0107 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 0.000003519 0.000004977 0.000008620 2 1 0.000007739 -0.000017413 0.000002584 3 1 0.000007739 0.000010944 -0.000013788 4 1 -0.000018997 0.000001492 0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018997 RMS 0.000010086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018905 RMS 0.000012604 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.93D-06 DEPred=-5.84D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4270D+00 3.8037D-02 Trust test= 1.01D+00 RLast= 1.27D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36373 R2 -0.00857 0.36373 R3 -0.00857 -0.00857 0.36373 A1 -0.01379 -0.01379 -0.01379 0.11579 A2 -0.01513 -0.01513 -0.01513 -0.04032 0.12550 A3 -0.01513 -0.01513 -0.01513 -0.04032 -0.03450 D1 -0.00045 -0.00045 -0.00045 -0.00416 -0.00410 A3 D1 A3 0.12550 D1 -0.00410 0.06566 ITU= 1 1 1 1 0 Eigenvalues --- 0.06565 0.16000 0.16127 0.34662 0.37230 Eigenvalues --- 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00083 -0.00083 Iteration 1 RMS(Cart)= 0.00004053 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.94D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06885 0.00002 0.00000 0.00006 0.00005 2.06890 R2 2.06885 0.00002 0.00000 0.00006 0.00005 2.06890 R3 2.06885 0.00002 0.00000 0.00006 0.00005 2.06890 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14150 0.00001 0.00001 0.00009 0.00010 -3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.856745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -180.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192428 -1.208810 -0.218821 2 1 0 0.323659 -2.121124 0.097241 3 1 0 0.323679 -0.478944 -0.850872 4 1 0 -1.224590 -1.026318 0.097241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.094787 0.000000 3 H 1.094787 1.896226 0.000000 4 H 1.094787 1.896226 1.896226 0.000000 Stoichiometry CH3(1+) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000010 2 1 0 0.000000 1.094787 0.000020 3 1 0 -0.948113 -0.547393 0.000020 4 1 0 0.948113 -0.547393 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 278.9213157 278.9213157 139.4606580 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A1) (?A) (?B) (?B) (?B) (?B) (A1) (?A) (?B) (?B) (?A) (?C) (?C) (?B) (?B) (?A) (?A) (A1) (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.65394 -1.04829 -0.78647 -0.78647 Alpha virt. eigenvalues -- -0.48586 -0.17495 -0.12194 -0.12194 0.21337 Alpha virt. eigenvalues -- 0.21337 0.22056 0.35372 0.54778 0.54778 Alpha virt. eigenvalues -- 0.61753 1.06135 1.06135 1.53564 1.53564 Alpha virt. eigenvalues -- 1.58982 1.65522 1.92168 2.18364 2.18364 Alpha virt. eigenvalues -- 2.33575 2.33575 2.85084 3.05368 3.05368 Alpha virt. eigenvalues -- 3.87631 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O (A1)--V Eigenvalues -- -10.65394 -1.04829 -0.78647 -0.78647 -0.48586 1 1 C 1S 0.99289 -0.20978 0.00000 0.00000 0.00001 2 2S 0.04769 0.45734 0.00000 0.00000 -0.00001 3 2PX 0.00000 0.00000 0.00000 0.51687 0.00000 4 2PY 0.00000 0.00000 0.51687 0.00000 0.00000 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.63045 6 3S -0.01030 0.39268 0.00000 0.00000 -0.00002 7 3PX 0.00000 0.00000 0.00000 0.19713 0.00000 8 3PY 0.00000 0.00000 0.19713 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.48426 10 4XX -0.00892 -0.00434 -0.01953 0.00000 0.00000 11 4YY -0.00892 -0.00434 0.01953 0.00000 0.00000 12 4ZZ -0.00964 -0.02069 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02255 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 H 1S -0.00046 0.15022 0.28348 0.00000 0.00001 17 2S 0.00202 0.02285 0.14416 0.00000 0.00001 18 3PX 0.00000 0.00000 0.00000 0.00761 0.00000 19 3PY 0.00021 -0.01457 -0.01150 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 21 3 H 1S -0.00046 0.15022 -0.14174 -0.24550 0.00001 22 2S 0.00202 0.02285 -0.07208 -0.12485 0.00001 23 3PX -0.00018 0.01262 -0.00828 -0.00672 0.00000 24 3PY -0.00010 0.00728 0.00284 -0.00828 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 26 4 H 1S -0.00046 0.15022 -0.14174 0.24550 0.00001 27 2S 0.00202 0.02285 -0.07208 0.12485 0.00001 28 3PX 0.00018 -0.01262 0.00828 -0.00672 0.00000 29 3PY -0.00010 0.00728 0.00284 0.00828 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 6 7 8 9 10 V V V V V Eigenvalues -- -0.17495 -0.12194 -0.12194 0.21337 0.21337 1 1 C 1S -0.14868 0.00000 0.00000 0.00000 0.00000 2 2S 0.34010 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.46140 0.00000 -0.73728 0.00000 4 2PY 0.00000 0.00000 -0.46140 0.00000 -0.73728 5 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 6 3S 1.88978 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.21531 0.00000 1.75323 0.00000 8 3PY 0.00000 0.00000 -1.21531 0.00000 1.75323 9 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02545 0.00000 -0.03748 0.00000 0.08190 11 4YY -0.02545 0.00000 0.03748 0.00000 -0.08190 12 4ZZ 0.00902 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.04328 0.00000 0.09458 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 H 1S -0.12126 0.00000 0.17780 0.00000 -0.40370 17 2S -0.97988 0.00000 1.65747 0.00000 -0.57335 18 3PX 0.00000 0.02270 0.00000 0.04520 0.00000 19 3PY -0.01140 0.00000 0.01255 0.00000 0.04531 20 3PZ 0.00000 0.00000 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0.00000 0.00000 0.00012 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 H 1S 0.04426 0.00000 0.05752 0.00000 -0.00143 17 2S 0.01257 0.00000 0.03316 0.00000 -0.00205 18 3PX 0.00000 0.00061 0.00000 0.00000 0.00000 19 3PY 0.00198 0.00000 0.00023 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.04426 0.04314 0.01438 0.00000 0.00156 22 2S 0.01257 0.02487 0.00829 0.00000 0.00106 23 3PX 0.00148 -0.00003 0.00036 0.00000 0.00005 24 3PY 0.00049 0.00036 0.00016 0.00000 -0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.04426 0.04314 0.01438 0.00000 0.00156 27 2S 0.01257 0.02487 0.00829 0.00000 0.00106 28 3PX 0.00148 -0.00003 0.00036 0.00000 0.00005 29 3PY 0.00049 0.00036 0.00016 0.00000 -0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00096 12 4ZZ 0.00012 0.00104 13 4XY 0.00000 0.00000 0.00102 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00442 -0.00072 0.00000 0.00000 0.00000 17 2S 0.00232 -0.00034 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 19 3PY 0.00015 -0.00007 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00137 -0.00072 0.00279 0.00000 0.00000 22 2S -0.00113 -0.00034 0.00034 0.00000 0.00000 23 3PX -0.00011 -0.00005 0.00009 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00137 -0.00072 0.00279 0.00000 0.00000 27 2S -0.00113 -0.00034 0.00034 0.00000 0.00000 28 3PX -0.00011 -0.00005 0.00009 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20585 17 2S 0.05832 0.04262 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00039 -0.00415 0.00002 0.00001 0.00000 22 2S -0.00415 -0.00701 0.00008 -0.00007 0.00000 23 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00415 0.00002 0.00001 0.00000 27 2S -0.00415 -0.00701 0.00008 -0.00007 0.00000 28 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20585 22 2S 0.05832 0.04262 23 3PX 0.00000 0.00000 0.00055 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00415 0.00003 0.00000 0.00000 27 2S -0.00415 -0.00701 0.00001 0.00000 0.00000 28 3PX 0.00003 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20585 27 2S 0.05832 0.04262 28 3PX 0.00000 0.00000 0.00055 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99235 2 2S 0.82471 3 2PX 0.87901 4 2PY 0.87901 5 2PZ 0.00000 6 3S 0.72770 7 3PX 0.33111 8 3PY 0.33111 9 3PZ 0.00000 10 4XX -0.00413 11 4YY -0.00413 12 4ZZ -0.02717 13 4XY 0.00736 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.50167 17 2S 0.17337 18 3PX 0.00202 19 3PY 0.01065 20 3PZ 0.00000 21 3 H 1S 0.50167 22 2S 0.17337 23 3PX 0.00849 24 3PY 0.00417 25 3PZ 0.00000 26 4 H 1S 0.50167 27 2S 0.17337 28 3PX 0.00849 29 3PY 0.00417 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.877850 0.353022 0.353022 0.353022 2 H 0.353022 0.365913 -0.015620 -0.015620 3 H 0.353022 -0.015620 0.365913 -0.015620 4 H 0.353022 -0.015620 -0.015620 0.365913 Mulliken charges: 1 1 C 0.063083 2 H 0.312306 3 H 0.312306 4 H 0.312306 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 Electronic spatial extent (au): = 22.6369 Charge= 1.0000 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= -4.0423 YY= -4.0423 ZZ= -5.0921 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3499 YY= 0.3499 ZZ= -0.6999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7498 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7498 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1086 YYYY= -8.1086 ZZZZ= -3.6467 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7029 XXZZ= -2.5536 YYZZ= -2.5536 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.537703380136D+00 E-N=-1.069710334662D+02 KE= 3.906686357750D+01 Symmetry A' KE= 3.686155912213D+01 Symmetry A" KE= 2.205304455377D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.653938 15.887954 2 O -1.048287 1.440174 3 O -0.786468 1.102652 4 O -0.786468 1.102652 5 (A1)--V -0.485856 1.207550 6 V -0.174949 1.096101 7 V -0.121939 0.969697 8 V -0.121939 0.969697 9 V 0.213368 1.488712 10 V 0.213368 1.488712 11 (A1)--V 0.220558 1.996706 12 V 0.353716 1.627747 13 V 0.547782 2.327044 14 V 0.547782 2.327044 15 V 0.617528 2.231328 16 V 1.061350 2.459004 17 V 1.061350 2.459004 18 V 1.535643 2.967967 19 V 1.535643 2.967967 20 V 1.589823 3.115318 21 V 1.655219 2.797337 22 (A1)--V 1.921684 3.075545 23 V 2.183638 3.481810 24 V 2.183638 3.481810 25 V 2.335748 3.655398 26 V 2.335748 3.655398 27 V 2.850843 4.994603 28 V 3.053681 5.048947 29 V 3.053681 5.048947 30 V 3.876315 9.438177 Total kinetic energy from orbitals= 3.906686357750D+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: CH3 + carbocation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.55032 2 C 1 S Val( 2S) 1.33941 -0.75018 3 C 1 S Ryd( 3S) 0.00000 0.51620 4 C 1 S Ryd( 4S) 0.00000 3.75307 5 C 1 px Val( 2p) 1.21444 -0.41716 6 C 1 px Ryd( 3p) 0.00000 0.24314 7 C 1 py Val( 2p) 1.21444 -0.41716 8 C 1 py Ryd( 3p) 0.00000 0.24314 9 C 1 pz Val( 2p) 0.00000 -0.47450 10 C 1 pz Ryd( 3p) 0.00000 0.21125 11 C 1 dxy Ryd( 3d) 0.00089 2.12508 12 C 1 dxz Ryd( 3d) 0.00000 1.44424 13 C 1 dyz Ryd( 3d) 0.00000 1.44424 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.12508 15 C 1 dz2 Ryd( 3d) 0.00051 1.78459 16 H 2 S Val( 1S) 0.74252 -0.25226 17 H 2 S Ryd( 2S) 0.00012 0.31456 18 H 2 px Ryd( 2p) 0.00003 1.95187 19 H 2 py Ryd( 2p) 0.00059 2.64129 20 H 2 pz Ryd( 2p) 0.00000 1.84038 21 H 3 S Val( 1S) 0.74252 -0.25226 22 H 3 S Ryd( 2S) 0.00012 0.31456 23 H 3 px Ryd( 2p) 0.00045 2.46894 24 H 3 py Ryd( 2p) 0.00017 2.12423 25 H 3 pz Ryd( 2p) 0.00000 1.84038 26 H 4 S Val( 1S) 0.74252 -0.25226 27 H 4 S Ryd( 2S) 0.00012 0.31456 28 H 4 px Ryd( 2p) 0.00045 2.46894 29 H 4 py Ryd( 2p) 0.00017 2.12423 30 H 4 pz Ryd( 2p) 0.00000 1.84038 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22980 1.99962 3.76830 0.00229 5.77020 H 2 0.25673 0.00000 0.74252 0.00075 0.74327 H 3 0.25673 0.00000 0.74252 0.00075 0.74327 H 4 0.25673 0.00000 0.74252 0.00075 0.74327 ======================================================================= * Total * 1.00000 1.99962 5.99585 0.00453 8.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 5.99585 ( 99.9308% of 6) Natural Minimal Basis 7.99547 ( 99.9433% of 8) Natural Rydberg Basis 0.00453 ( 0.0567% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.34)2p( 2.43) H 2 1S( 0.74) H 3 1S( 0.74) H 4 1S( 0.74) 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 7.99390 0.00610 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 5.99428 ( 99.905% of 6) ================== ============================ Total Lewis 7.99390 ( 99.924% of 8) ----------------------------------------------------- Valence non-Lewis 0.00561 ( 0.070% of 8) Rydberg non-Lewis 0.00049 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00610 ( 0.076% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99809) BD ( 1) C 1 - H 2 ( 62.87%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.0113 ( 37.13%) 0.6094* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0283 0.0000 2. (1.99809) BD ( 1) C 1 - H 3 ( 62.87%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 -0.7068 0.0000 -0.4081 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0110 -0.0113 ( 37.13%) 0.6094* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0245 0.0141 0.0000 3. (1.99809) BD ( 1) C 1 - H 4 ( 62.87%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.7068 0.0000 -0.4081 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0110 -0.0113 ( 37.13%) 0.6094* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0245 0.0141 0.0000 4. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*(10) C 1 s( 0.04%)p 0.00( 0.00%)d99.99( 99.96%) 16. (0.00013) RY*( 1) H 2 s( 97.48%)p 0.03( 2.52%) -0.0046 0.9873 0.0000 -0.1589 0.0000 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 2.60%)p37.39( 97.40%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 97.48%)p 0.03( 2.52%) -0.0046 0.9873 0.1376 0.0795 0.0000 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 2.60%)p37.39( 97.40%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 97.48%)p 0.03( 2.52%) -0.0046 0.9873 -0.1376 0.0795 0.0000 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 2.60%)p37.39( 97.40%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00187) BD*( 1) C 1 - H 2 ( 37.13%) 0.6094* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.0000 0.0000 -0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.0113 ( 62.87%) -0.7929* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0000 0.0283 0.0000 29. (0.00187) BD*( 1) C 1 - H 3 ( 37.13%) 0.6094* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.7068 0.0000 0.4081 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0110 0.0113 ( 62.87%) -0.7929* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 -0.0245 -0.0141 0.0000 30. (0.00187) BD*( 1) C 1 - H 4 ( 37.13%) 0.6094* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 -0.7068 0.0000 0.4081 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0110 0.0113 ( 62.87%) -0.7929* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0245 -0.0141 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 ======================================================================================== None exceeding thresholds 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 / 29. BD*( 1) C 1 - H 3 0.71 1.04 0.024 1. BD ( 1) C 1 - H 2 / 30. BD*( 1) C 1 - H 4 0.71 1.04 0.024 2. BD ( 1) C 1 - H 3 / 28. BD*( 1) C 1 - H 2 0.71 1.04 0.024 2. BD ( 1) C 1 - H 3 / 30. BD*( 1) C 1 - H 4 0.71 1.04 0.024 3. BD ( 1) C 1 - H 4 / 28. BD*( 1) C 1 - H 2 0.71 1.04 0.024 3. BD ( 1) C 1 - H 4 / 29. BD*( 1) C 1 - H 3 0.71 1.04 0.024 4. CR ( 1) C 1 / 16. RY*( 1) H 2 0.84 10.94 0.086 4. CR ( 1) C 1 / 20. RY*( 1) H 3 0.84 10.94 0.086 4. CR ( 1) C 1 / 24. RY*( 1) H 4 0.84 10.94 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99809 -0.90651 29(g),30(g) 2. BD ( 1) C 1 - H 3 1.99809 -0.90651 28(g),30(g) 3. BD ( 1) C 1 - H 4 1.99809 -0.90651 28(g),29(g) 4. CR ( 1) C 1 1.99962 -10.55030 16(v),20(v),24(v) 5. LP*( 1) C 1 0.00000 0.51620 6. RY*( 1) C 1 0.00000 3.75307 7. RY*( 2) C 1 0.00000 0.24314 8. RY*( 3) C 1 0.00000 0.24314 9. RY*( 4) C 1 0.00000 -0.47450 10. RY*( 5) C 1 0.00000 0.21125 11. RY*( 6) C 1 0.00000 2.11792 12. RY*( 7) C 1 0.00000 1.44424 13. RY*( 8) C 1 0.00000 1.44424 14. RY*( 9) C 1 0.00000 2.11792 15. RY*( 10) C 1 0.00000 1.78138 16. RY*( 1) H 2 0.00013 0.39095 17. RY*( 2) H 2 0.00003 1.95187 18. RY*( 3) H 2 0.00000 2.55960 19. RY*( 4) H 2 0.00000 1.84038 20. RY*( 1) H 3 0.00013 0.39095 21. RY*( 2) H 3 0.00003 1.95187 22. RY*( 3) H 3 0.00000 2.55960 23. RY*( 4) H 3 0.00000 1.84038 24. RY*( 1) H 4 0.00013 0.39095 25. RY*( 2) H 4 0.00003 1.95187 26. RY*( 3) H 4 0.00000 2.55960 27. RY*( 4) H 4 0.00000 1.84038 28. BD*( 1) C 1 - H 2 0.00187 0.13723 29. BD*( 1) C 1 - H 3 0.00187 0.13723 30. BD*( 1) C 1 - H 4 0.00187 0.13723 ------------------------------- Total Lewis 7.99390 ( 99.9237%) Valence non-Lewis 0.00561 ( 0.0701%) Rydberg non-Lewis 0.00049 ( 0.0061%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|C1H3(1+)|CJC415| 04-Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||CH3 + carbocation||1,1|C,-0.1924277378, -1.2088096659,-0.2188212482|H,0.3236586511,-2.1211239705,0.0972413109| H,0.3236786561,-0.4789439918,-0.85087218|H,-1.2245902274,-1.0263181957 ,0.0972413258||Version=EM64W-G09RevD.01|HF=-39.4846803|RMSD=1.581e-009 |RMSF=1.009e-005|Dipole=0.0000009,0.0000013,0.0000023|Quadrupole=0.173 4463,0.0867276,-0.2601739,-0.1226484,-0.212435,-0.3004206|PG=C03V [C3( C1),3SGV(H1)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 16:48:08 2016. 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\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.chk" ----------------- CH3 + carbocation ----------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1924277378,-1.2088096659,-0.2188212482 H,0,0.3236586511,-2.1211239705,0.0972413109 H,0,0.3236786561,-0.4789439918,-0.85087218 H,0,-1.2245902274,-1.0263181957,0.0972413258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 179.9945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192428 -1.208810 -0.218821 2 1 0 0.323659 -2.121124 0.097241 3 1 0 0.323679 -0.478944 -0.850872 4 1 0 -1.224590 -1.026318 0.097241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.094787 0.000000 3 H 1.094787 1.896226 0.000000 4 H 1.094787 1.896226 1.896226 0.000000 Stoichiometry CH3(1+) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000010 2 1 0 0.000000 1.094787 0.000020 3 1 0 -0.948113 -0.547393 0.000020 4 1 0 0.948113 -0.547393 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 278.9213157 278.9213157 139.4606580 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.5377033801 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 30 RedAO= T EigKep= 3.46D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carbocation_optf_pop2.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 (?A) (?A) (?B) (?B) Virtual (A1) (?A) (?B) (?B) (?B) (?B) (A1) (?A) (?B) (?B) (?A) (?C) (?C) (?B) (?B) (?A) (?A) (A1) (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -39.4846802937 A.U. after 1 cycles NFock= 1 Conv=0.68D-18 -V/T= 2.0107 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=970441. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 3.96D+00 1.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 3.21D-02 9.41D-02. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 1.65D-04 5.59D-03. 9 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 2.47D-07 1.87D-04. 6 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 1.20D-10 4.40D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 2.79D-14 6.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 7.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A1) (?A) (?B) (?B) (?B) (?B) (A1) (?A) (?B) (?B) (?A) (?C) (?C) (?B) (?B) (?A) (?A) (A1) (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.65394 -1.04829 -0.78647 -0.78647 Alpha virt. eigenvalues -- -0.48586 -0.17495 -0.12194 -0.12194 0.21337 Alpha virt. eigenvalues -- 0.21337 0.22056 0.35372 0.54778 0.54778 Alpha virt. eigenvalues -- 0.61753 1.06135 1.06135 1.53564 1.53564 Alpha virt. eigenvalues -- 1.58982 1.65522 1.92168 2.18364 2.18364 Alpha virt. eigenvalues -- 2.33575 2.33575 2.85084 3.05368 3.05368 Alpha virt. eigenvalues -- 3.87631 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O (A1)--V Eigenvalues -- -10.65394 -1.04829 -0.78647 -0.78647 -0.48586 1 1 C 1S 0.99289 -0.20978 0.00000 0.00000 0.00001 2 2S 0.04769 0.45734 0.00000 0.00000 -0.00001 3 2PX 0.00000 0.00000 0.51687 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.51687 0.00000 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.63045 6 3S -0.01030 0.39268 0.00000 0.00000 -0.00002 7 3PX 0.00000 0.00000 0.19713 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19713 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.48426 10 4XX -0.00892 -0.00434 0.00000 -0.01953 0.00000 11 4YY -0.00892 -0.00434 0.00000 0.01953 0.00000 12 4ZZ -0.00964 -0.02069 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02255 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 H 1S -0.00046 0.15022 0.00000 0.28348 0.00001 17 2S 0.00202 0.02285 0.00000 0.14416 0.00001 18 3PX 0.00000 0.00000 0.00761 0.00000 0.00000 19 3PY 0.00021 -0.01457 0.00000 -0.01150 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 21 3 H 1S -0.00046 0.15022 -0.24550 -0.14174 0.00001 22 2S 0.00202 0.02285 -0.12485 -0.07208 0.00001 23 3PX -0.00018 0.01262 -0.00672 -0.00828 0.00000 24 3PY -0.00010 0.00728 -0.00828 0.00284 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 26 4 H 1S -0.00046 0.15022 0.24550 -0.14174 0.00001 27 2S 0.00202 0.02285 0.12485 -0.07208 0.00001 28 3PX 0.00018 -0.01262 -0.00672 0.00828 0.00000 29 3PY -0.00010 0.00728 0.00828 0.00284 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01667 6 7 8 9 10 V V V V V Eigenvalues -- -0.17495 -0.12194 -0.12194 0.21337 0.21337 1 1 C 1S -0.14868 0.00000 0.00000 0.00000 0.00000 2 2S 0.34010 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.46140 0.00000 0.00000 -0.73728 4 2PY 0.00000 0.00000 -0.46140 -0.73728 0.00000 5 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 6 3S 1.88978 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.21531 0.00000 0.00000 1.75323 8 3PY 0.00000 0.00000 -1.21531 1.75323 0.00000 9 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02545 0.00000 -0.03748 0.08190 0.00000 11 4YY -0.02545 0.00000 0.03748 -0.08190 0.00000 12 4ZZ 0.00902 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.04328 0.00000 0.00000 0.09458 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 -0.12126 0.00000 0.17780 -0.40370 0.00000 17 2S -0.97988 0.00000 1.65747 -0.57335 0.00000 18 3PX 0.00000 0.02270 0.00000 0.00000 0.04520 19 3PY -0.01140 0.00000 0.01255 0.04531 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12126 0.15398 -0.08890 0.20185 0.34961 22 2S -0.97988 1.43541 -0.82874 0.28667 0.49653 23 3PX 0.00988 -0.00374 0.01526 0.00005 0.04528 24 3PY 0.00570 -0.01526 -0.01389 0.04523 0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12126 -0.15398 -0.08890 0.20185 -0.34961 27 2S -0.97988 -1.43541 -0.82874 0.28667 -0.49653 28 3PX -0.00988 -0.00374 -0.01526 -0.00005 0.04528 29 3PY 0.00570 0.01526 -0.01389 0.04523 -0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A1)--V V V V V Eigenvalues -- 0.22056 0.35372 0.54778 0.54778 0.61753 1 1 C 1S 0.00000 -0.07287 0.00000 0.00000 0.01017 2 2S 0.00001 -0.67897 0.00000 0.00000 -1.79007 3 2PX 0.00000 0.00000 -0.71145 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.71145 0.00000 5 2PZ -1.03755 0.00001 0.00000 0.00000 -0.00002 6 3S 0.00001 1.52204 0.00000 0.00000 3.93621 7 3PX 0.00000 0.00000 1.37610 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.37610 0.00000 9 3PZ 1.11672 0.00002 0.00000 0.00000 0.00006 10 4XX 0.00000 -0.18164 0.00000 0.22001 -0.00226 11 4YY 0.00000 -0.18164 0.00000 -0.22001 -0.00226 12 4ZZ 0.00000 0.12323 0.00000 0.00000 -0.11063 13 4XY 0.00000 0.00000 -0.25405 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 H 1S -0.00001 -0.58779 0.00000 -0.81949 0.33686 17 2S -0.00001 0.05649 0.00000 1.82101 -1.26536 18 3PX 0.00000 0.00000 -0.05479 0.00000 0.00000 19 3PY 0.00000 -0.02425 0.00000 -0.08118 0.06076 20 3PZ -0.00810 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00001 -0.58779 -0.70970 0.40975 0.33686 22 2S -0.00001 0.05649 1.57704 -0.91051 -1.26536 23 3PX 0.00000 0.02100 0.04719 -0.05888 -0.05262 24 3PY 0.00000 0.01213 0.05888 0.02080 -0.03038 25 3PZ -0.00810 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00001 -0.58779 0.70970 0.40975 0.33686 27 2S -0.00001 0.05649 -1.57704 -0.91051 -1.26536 28 3PX 0.00000 -0.02100 0.04719 0.05888 0.05262 29 3PY 0.00000 0.01213 -0.05888 0.02080 -0.03038 30 3PZ -0.00810 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.06135 1.06135 1.53564 1.53564 1.58982 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.04651 2 2S 0.00000 0.00000 0.00000 0.00000 0.27343 3 2PX 0.00000 0.00000 -0.07165 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07165 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.84205 7 3PX -0.00002 0.00000 0.78749 0.00000 0.00000 8 3PY 0.00000 -0.00002 0.00000 0.78749 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 10 4XX 0.00000 0.00004 0.00000 -0.57597 -0.37249 11 4YY 0.00000 -0.00004 0.00000 0.57597 -0.37249 12 4ZZ 0.00000 0.00000 0.00000 0.00000 1.03011 13 4XY 0.00004 0.00000 -0.66507 0.00000 0.00000 14 4XZ 0.74380 0.00000 0.00004 0.00000 0.00000 15 4YZ 0.00000 0.74380 0.00000 0.00004 0.00000 16 2 H 1S 0.00000 0.00001 0.00000 -0.61251 0.33696 17 2S 0.00000 0.00001 0.00000 -0.12800 0.05307 18 3PX 0.00003 0.00000 -0.40361 0.00000 0.00000 19 3PY 0.00000 -0.00001 0.00000 -0.22809 0.15720 20 3PZ 0.00000 0.37314 0.00000 0.00003 0.00005 21 3 H 1S -0.00001 -0.00001 0.53045 0.30626 0.33696 22 2S -0.00001 0.00000 0.11085 0.06400 0.05307 23 3PX 0.00000 -0.00001 -0.27197 0.07600 -0.13614 24 3PY -0.00001 0.00002 0.07600 -0.35973 -0.07860 25 3PZ -0.32315 -0.18657 -0.00002 -0.00001 0.00005 26 4 H 1S 0.00001 -0.00001 -0.53045 0.30626 0.33696 27 2S 0.00001 0.00000 -0.11085 0.06400 0.05307 28 3PX 0.00000 0.00001 -0.27197 -0.07600 0.13614 29 3PY 0.00001 0.00002 -0.07600 -0.35973 -0.07860 30 3PZ 0.32315 -0.18657 0.00002 -0.00001 0.00005 21 22 23 24 25 V (A1)--V V V V Eigenvalues -- 1.65522 1.92168 2.18364 2.18364 2.33575 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00005 0.00000 -0.31587 4 2PY 0.00000 0.00000 0.00000 0.00005 0.00000 5 2PZ 0.00000 -0.12417 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00009 0.00000 -0.64038 8 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 9 3PZ 0.00000 -0.32207 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00003 0.00000 0.00005 0.00000 11 4YY 0.00000 0.00003 0.00000 -0.00005 0.00000 12 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00005 0.00000 -0.40106 14 4XZ 0.00000 0.00000 0.76597 0.00000 -0.00014 15 4YZ 0.00000 0.00000 0.00000 -0.76597 0.00000 16 2 H 1S 0.00000 -0.00002 0.00000 0.00002 0.00000 17 2S 0.00000 0.00002 0.00000 -0.00010 0.00000 18 3PX 0.57935 0.00000 0.00011 0.00000 0.78068 19 3PY 0.00000 -0.00004 0.00000 0.00005 0.00000 20 3PZ 0.00000 0.61775 0.00000 0.78828 0.00000 21 3 H 1S 0.00000 -0.00002 0.00002 -0.00001 0.02422 22 2S 0.00000 0.00002 -0.00009 0.00005 -0.55846 23 3PX -0.28968 0.00003 -0.00001 0.00007 -0.13112 24 3PY 0.50174 0.00002 -0.00007 -0.00007 -0.52643 25 3PZ 0.00000 0.61775 0.68267 -0.39414 -0.00009 26 4 H 1S 0.00000 -0.00002 -0.00002 -0.00001 -0.02422 27 2S 0.00000 0.00002 0.00009 0.00005 0.55846 28 3PX -0.28968 -0.00003 -0.00001 -0.00007 -0.13112 29 3PY -0.50174 0.00002 0.00007 -0.00007 0.52643 30 3PZ 0.00000 0.61775 -0.68267 -0.39414 0.00009 26 27 28 29 30 V V V V V Eigenvalues -- 2.33575 2.85084 3.05368 3.05368 3.87631 1 1 C 1S 0.00000 -0.16645 0.00000 0.00000 -0.44015 2 2S 0.00000 1.01389 0.00000 0.00000 2.90948 3 2PX 0.00000 0.00000 -0.88932 0.00000 0.00000 4 2PY -0.31587 0.00000 0.00000 0.88932 0.00000 5 2PZ 0.00000 0.00003 0.00000 0.00000 -0.00002 6 3S 0.00000 1.35545 0.00000 0.00000 1.35285 7 3PX 0.00000 0.00000 -0.40028 0.00000 0.00000 8 3PY -0.64038 0.00000 0.00000 0.40028 0.00000 9 3PZ 0.00000 0.00002 0.00000 0.00000 0.00001 10 4XX -0.34733 0.14309 0.00000 -1.02419 -2.14601 11 4YY 0.34733 0.14309 0.00000 1.02419 -2.14601 12 4ZZ 0.00000 -0.95196 0.00000 0.00000 -1.58207 13 4XY 0.00000 0.00000 1.18263 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 15 4YZ -0.00014 0.00000 0.00000 0.00005 0.00000 16 2 H 1S -0.02797 -0.34820 0.00000 -0.72393 0.35866 17 2S 0.64486 -0.44366 0.00000 -0.40789 -0.26692 18 3PX 0.00000 0.00000 -0.28879 0.00000 0.00000 19 3PY -0.43505 0.75329 0.00000 1.08355 -0.39289 20 3PZ 0.00010 0.00003 0.00000 0.00003 -0.00002 21 3 H 1S 0.01398 -0.34820 -0.62694 0.36196 0.35866 22 2S -0.32243 -0.44366 -0.35325 0.20395 -0.26692 23 3PX -0.52643 -0.65237 -0.88486 0.34414 0.34025 24 3PY 0.47675 -0.37665 -0.34414 0.48748 0.19644 25 3PZ -0.00005 0.00003 0.00003 -0.00002 -0.00002 26 4 H 1S 0.01398 -0.34820 0.62694 0.36196 0.35866 27 2S -0.32243 -0.44366 0.35325 0.20395 -0.26692 28 3PX 0.52643 0.65237 -0.88486 -0.34414 -0.34025 29 3PY 0.47675 -0.37665 0.34414 0.48748 0.19644 30 3PZ -0.00005 0.00003 -0.00003 -0.00002 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05967 2 2S -0.09718 0.42287 3 2PX 0.00000 0.00000 0.53430 4 2PY 0.00000 0.00000 0.00000 0.53430 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.18521 0.35820 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20378 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20378 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01589 -0.00482 0.00000 -0.02019 0.00000 11 4YY -0.01589 -0.00482 0.00000 0.02019 0.00000 12 4ZZ -0.01046 -0.01985 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02331 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 H 1S -0.06395 0.13736 0.00000 0.29304 0.00000 17 2S -0.00558 0.02109 0.00000 0.14902 0.00000 18 3PX 0.00000 0.00000 0.00787 0.00000 0.00000 19 3PY 0.00653 -0.01331 0.00000 -0.01189 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06395 0.13736 -0.25378 -0.14652 0.00000 22 2S -0.00558 0.02109 -0.12906 -0.07451 0.00000 23 3PX -0.00565 0.01152 -0.00695 -0.00855 0.00000 24 3PY -0.00326 0.00665 -0.00855 0.00293 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06395 0.13736 0.25378 -0.14652 0.00000 27 2S -0.00558 0.02109 0.12906 -0.07451 0.00000 28 3PX 0.00565 -0.01152 -0.00695 0.00855 0.00000 29 3PY -0.00326 0.00665 0.00855 0.00293 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.30861 7 3PX 0.00000 0.07772 8 3PY 0.00000 0.00000 0.07772 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00322 0.00000 -0.00770 0.00000 0.00096 11 4YY -0.00322 0.00000 0.00770 0.00000 -0.00057 12 4ZZ -0.01605 0.00000 0.00000 0.00000 0.00035 13 4XY 0.00000 -0.00889 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 H 1S 0.11799 0.00000 0.11177 0.00000 -0.01237 17 2S 0.01790 0.00000 0.05684 0.00000 -0.00586 18 3PX 0.00000 0.00300 0.00000 0.00000 0.00000 19 3PY -0.01145 0.00000 -0.00453 0.00000 0.00057 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.11799 -0.09679 -0.05588 0.00000 0.00424 22 2S 0.01790 -0.04922 -0.02842 0.00000 0.00258 23 3PX 0.00991 -0.00265 -0.00326 0.00000 0.00022 24 3PY 0.00572 -0.00326 0.00112 0.00000 -0.00017 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.11799 0.09679 -0.05588 0.00000 0.00424 27 2S 0.01790 0.04922 -0.02842 0.00000 0.00258 28 3PX -0.00991 -0.00265 0.00326 0.00000 -0.00022 29 3PY 0.00572 0.00326 0.00112 0.00000 -0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00096 12 4ZZ 0.00035 0.00104 13 4XY 0.00000 0.00000 0.00102 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00978 -0.00621 0.00000 0.00000 0.00000 17 2S 0.00540 -0.00098 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00034 0.00000 0.00000 19 3PY -0.00033 0.00060 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00683 -0.00621 0.01107 0.00000 0.00000 22 2S -0.00305 -0.00098 0.00563 0.00000 0.00000 23 3PX -0.00043 -0.00052 0.00030 0.00000 0.00000 24 3PY 0.00005 -0.00030 0.00037 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00683 -0.00621 -0.01107 0.00000 0.00000 27 2S -0.00305 -0.00098 -0.00563 0.00000 0.00000 28 3PX 0.00043 0.00052 0.00030 0.00000 0.00000 29 3PY 0.00005 -0.00030 -0.00037 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20585 17 2S 0.08859 0.04262 18 3PX 0.00000 0.00000 0.00012 19 3PY -0.01090 -0.00398 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.03523 -0.03400 -0.00374 -0.00112 0.00000 22 2S -0.03400 -0.01973 -0.00190 0.00099 0.00000 23 3PX -0.00090 -0.00181 -0.00010 -0.00018 0.00000 24 3PY 0.00380 0.00115 -0.00013 -0.00028 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03523 -0.03400 0.00374 -0.00112 0.00000 27 2S -0.03400 -0.01973 0.00190 0.00099 0.00000 28 3PX 0.00090 0.00181 -0.00010 0.00018 0.00000 29 3PY 0.00380 0.00115 0.00013 -0.00028 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20585 22 2S 0.08859 0.04262 23 3PX 0.00944 0.00345 0.00055 24 3PY 0.00545 0.00199 0.00025 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03523 -0.03400 0.00284 -0.00268 0.00000 27 2S -0.03400 -0.01973 0.00009 -0.00214 0.00000 28 3PX -0.00284 -0.00009 -0.00037 -0.00003 0.00000 29 3PY -0.00268 -0.00214 0.00003 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20585 27 2S 0.08859 0.04262 28 3PX -0.00944 -0.00345 0.00055 29 3PY 0.00545 0.00199 -0.00025 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05967 2 2S -0.02129 0.42287 3 2PX 0.00000 0.00000 0.53430 4 2PY 0.00000 0.00000 0.00000 0.53430 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03413 0.29095 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11611 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11611 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00126 -0.00342 0.00000 0.00000 0.00000 11 4YY -0.00126 -0.00342 0.00000 0.00000 0.00000 12 4ZZ -0.00083 -0.01410 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 H 1S -0.00205 0.03718 0.00000 0.10734 0.00000 17 2S -0.00051 0.01000 0.00000 0.03959 0.00000 18 3PX 0.00000 0.00000 0.00118 0.00000 0.00000 19 3PY -0.00029 0.00386 0.00000 0.00429 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00205 0.03718 0.08051 0.02684 0.00000 22 2S -0.00051 0.01000 0.02969 0.00990 0.00000 23 3PX -0.00022 0.00290 0.00162 0.00189 0.00000 24 3PY -0.00007 0.00097 0.00189 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00205 0.03718 0.08051 0.02684 0.00000 27 2S -0.00051 0.01000 0.02969 0.00990 0.00000 28 3PX -0.00022 0.00290 0.00162 0.00189 0.00000 29 3PY -0.00007 0.00097 0.00189 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.30861 7 3PX 0.00000 0.07772 8 3PY 0.00000 0.00000 0.07772 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00203 0.00000 0.00000 0.00000 0.00096 11 4YY -0.00203 0.00000 0.00000 0.00000 -0.00019 12 4ZZ -0.01011 0.00000 0.00000 0.00000 0.00012 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 H 1S 0.04426 0.00000 0.05752 0.00000 -0.00143 17 2S 0.01257 0.00000 0.03316 0.00000 -0.00205 18 3PX 0.00000 0.00061 0.00000 0.00000 0.00000 19 3PY 0.00198 0.00000 0.00023 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.04426 0.04314 0.01438 0.00000 0.00156 22 2S 0.01257 0.02487 0.00829 0.00000 0.00106 23 3PX 0.00148 -0.00003 0.00036 0.00000 0.00005 24 3PY 0.00049 0.00036 0.00016 0.00000 -0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.04426 0.04314 0.01438 0.00000 0.00156 27 2S 0.01257 0.02487 0.00829 0.00000 0.00106 28 3PX 0.00148 -0.00003 0.00036 0.00000 0.00005 29 3PY 0.00049 0.00036 0.00016 0.00000 -0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00096 12 4ZZ 0.00012 0.00104 13 4XY 0.00000 0.00000 0.00102 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00442 -0.00072 0.00000 0.00000 0.00000 17 2S 0.00232 -0.00034 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 19 3PY 0.00015 -0.00007 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00137 -0.00072 0.00279 0.00000 0.00000 22 2S -0.00113 -0.00034 0.00034 0.00000 0.00000 23 3PX -0.00011 -0.00005 0.00009 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00137 -0.00072 0.00279 0.00000 0.00000 27 2S -0.00113 -0.00034 0.00034 0.00000 0.00000 28 3PX -0.00011 -0.00005 0.00009 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20585 17 2S 0.05832 0.04262 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00039 -0.00415 0.00002 0.00001 0.00000 22 2S -0.00415 -0.00701 0.00008 -0.00007 0.00000 23 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00415 0.00002 0.00001 0.00000 27 2S -0.00415 -0.00701 0.00008 -0.00007 0.00000 28 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20585 22 2S 0.05832 0.04262 23 3PX 0.00000 0.00000 0.00055 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00415 0.00003 0.00000 0.00000 27 2S -0.00415 -0.00701 0.00001 0.00000 0.00000 28 3PX 0.00003 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20585 27 2S 0.05832 0.04262 28 3PX 0.00000 0.00000 0.00055 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99235 2 2S 0.82471 3 2PX 0.87901 4 2PY 0.87901 5 2PZ 0.00000 6 3S 0.72770 7 3PX 0.33111 8 3PY 0.33111 9 3PZ 0.00000 10 4XX -0.00413 11 4YY -0.00413 12 4ZZ -0.02717 13 4XY 0.00736 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.50167 17 2S 0.17337 18 3PX 0.00202 19 3PY 0.01065 20 3PZ 0.00000 21 3 H 1S 0.50167 22 2S 0.17337 23 3PX 0.00849 24 3PY 0.00417 25 3PZ 0.00000 26 4 H 1S 0.50167 27 2S 0.17337 28 3PX 0.00849 29 3PY 0.00417 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.877850 0.353022 0.353022 0.353022 2 H 0.353022 0.365913 -0.015620 -0.015620 3 H 0.353022 -0.015620 0.365913 -0.015620 4 H 0.353022 -0.015620 -0.015620 0.365913 Mulliken charges: 1 1 C 0.063083 2 H 0.312306 3 H 0.312306 4 H 0.312306 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 APT charges: 1 1 C 0.422907 2 H 0.192363 3 H 0.192364 4 H 0.192364 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.999999 Electronic spatial extent (au): = 22.6369 Charge= 1.0000 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= -4.0423 YY= -4.0423 ZZ= -5.0921 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3499 YY= 0.3499 ZZ= -0.6999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7498 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7498 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1086 YYYY= -8.1086 ZZZZ= -3.6467 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7029 XXZZ= -2.5536 YYZZ= -2.5536 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.537703380136D+00 E-N=-1.069710334662D+02 KE= 3.906686357750D+01 Symmetry A' KE= 3.686155912213D+01 Symmetry A" KE= 2.205304455377D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.653938 15.887954 2 O -1.048287 1.440174 3 O -0.786468 1.102652 4 O -0.786468 1.102652 5 (A1)--V -0.485856 1.207550 6 V -0.174949 1.096101 7 V -0.121939 0.969697 8 V -0.121939 0.969697 9 V 0.213368 1.488712 10 V 0.213368 1.488712 11 (A1)--V 0.220558 1.996706 12 V 0.353716 1.627747 13 V 0.547782 2.327044 14 V 0.547782 2.327044 15 V 0.617528 2.231328 16 V 1.061350 2.459004 17 V 1.061350 2.459004 18 V 1.535643 2.967967 19 V 1.535643 2.967967 20 V 1.589823 3.115318 21 V 1.655219 2.797337 22 (A1)--V 1.921684 3.075545 23 V 2.183638 3.481810 24 V 2.183638 3.481810 25 V 2.335748 3.655398 26 V 2.335748 3.655398 27 V 2.850843 4.994603 28 V 3.053681 5.048947 29 V 3.053681 5.048947 30 V 3.876315 9.438177 Total kinetic energy from orbitals= 3.906686357750D+01 Exact polarizability: 9.429 0.000 9.429 0.000 0.000 4.730 Approx polarizability: 11.006 0.000 11.006 0.000 0.000 6.444 ******************************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: CH3 + carbocation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.55032 2 C 1 S Val( 2S) 1.33941 -0.75018 3 C 1 S Ryd( 3S) 0.00000 0.51620 4 C 1 S Ryd( 4S) 0.00000 3.75307 5 C 1 px Val( 2p) 1.21444 -0.41716 6 C 1 px Ryd( 3p) 0.00000 0.24314 7 C 1 py Val( 2p) 1.21444 -0.41716 8 C 1 py Ryd( 3p) 0.00000 0.24314 9 C 1 pz Val( 2p) 0.00000 -0.47450 10 C 1 pz Ryd( 3p) 0.00000 0.21125 11 C 1 dxy Ryd( 3d) 0.00089 2.12508 12 C 1 dxz Ryd( 3d) 0.00000 1.44424 13 C 1 dyz Ryd( 3d) 0.00000 1.44424 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.12508 15 C 1 dz2 Ryd( 3d) 0.00051 1.78459 16 H 2 S Val( 1S) 0.74252 -0.25226 17 H 2 S Ryd( 2S) 0.00012 0.31456 18 H 2 px Ryd( 2p) 0.00003 1.95187 19 H 2 py Ryd( 2p) 0.00059 2.64129 20 H 2 pz Ryd( 2p) 0.00000 1.84038 21 H 3 S Val( 1S) 0.74252 -0.25226 22 H 3 S Ryd( 2S) 0.00012 0.31456 23 H 3 px Ryd( 2p) 0.00045 2.46894 24 H 3 py Ryd( 2p) 0.00017 2.12423 25 H 3 pz Ryd( 2p) 0.00000 1.84038 26 H 4 S Val( 1S) 0.74252 -0.25226 27 H 4 S Ryd( 2S) 0.00012 0.31456 28 H 4 px Ryd( 2p) 0.00045 2.46894 29 H 4 py Ryd( 2p) 0.00017 2.12423 30 H 4 pz Ryd( 2p) 0.00000 1.84038 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22980 1.99962 3.76830 0.00229 5.77020 H 2 0.25673 0.00000 0.74252 0.00075 0.74327 H 3 0.25673 0.00000 0.74252 0.00075 0.74327 H 4 0.25673 0.00000 0.74252 0.00075 0.74327 ======================================================================= * Total * 1.00000 1.99962 5.99585 0.00453 8.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 5.99585 ( 99.9308% of 6) Natural Minimal Basis 7.99547 ( 99.9433% of 8) Natural Rydberg Basis 0.00453 ( 0.0567% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.34)2p( 2.43) H 2 1S( 0.74) H 3 1S( 0.74) H 4 1S( 0.74) 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 7.99390 0.00610 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 5.99428 ( 99.905% of 6) ================== ============================ Total Lewis 7.99390 ( 99.924% of 8) ----------------------------------------------------- Valence non-Lewis 0.00561 ( 0.070% of 8) Rydberg non-Lewis 0.00049 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00610 ( 0.076% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99809) BD ( 1) C 1 - H 2 ( 62.87%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.0113 ( 37.13%) 0.6094* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0283 0.0000 2. (1.99809) BD ( 1) C 1 - H 3 ( 62.87%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 -0.7068 0.0000 -0.4081 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0110 -0.0113 ( 37.13%) 0.6094* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0245 0.0141 0.0000 3. (1.99809) BD ( 1) C 1 - H 4 ( 62.87%) 0.7929* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0000 0.7068 0.0000 -0.4081 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0110 -0.0113 ( 37.13%) 0.6094* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0245 0.0141 0.0000 4. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*(10) C 1 s( 0.04%)p 0.00( 0.00%)d99.99( 99.96%) 16. (0.00013) RY*( 1) H 2 s( 97.48%)p 0.03( 2.52%) -0.0046 0.9873 0.0000 -0.1589 0.0000 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 2.60%)p37.39( 97.40%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 97.48%)p 0.03( 2.52%) -0.0046 0.9873 0.1376 0.0795 0.0000 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 2.60%)p37.39( 97.40%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 97.48%)p 0.03( 2.52%) -0.0046 0.9873 -0.1376 0.0795 0.0000 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 2.60%)p37.39( 97.40%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00187) BD*( 1) C 1 - H 2 ( 37.13%) 0.6094* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.0000 0.0000 -0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.0113 ( 62.87%) -0.7929* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0000 0.0283 0.0000 29. (0.00187) BD*( 1) C 1 - H 3 ( 37.13%) 0.6094* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 0.7068 0.0000 0.4081 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0110 0.0113 ( 62.87%) -0.7929* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 -0.0245 -0.0141 0.0000 30. (0.00187) BD*( 1) C 1 - H 4 ( 37.13%) 0.6094* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 -0.5772 0.0000 0.0000 -0.7068 0.0000 0.4081 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0110 0.0113 ( 62.87%) -0.7929* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0245 -0.0141 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 ======================================================================================== None exceeding thresholds 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 / 29. BD*( 1) C 1 - H 3 0.71 1.04 0.024 1. BD ( 1) C 1 - H 2 / 30. BD*( 1) C 1 - H 4 0.71 1.04 0.024 2. BD ( 1) C 1 - H 3 / 28. BD*( 1) C 1 - H 2 0.71 1.04 0.024 2. BD ( 1) C 1 - H 3 / 30. BD*( 1) C 1 - H 4 0.71 1.04 0.024 3. BD ( 1) C 1 - H 4 / 28. BD*( 1) C 1 - H 2 0.71 1.04 0.024 3. BD ( 1) C 1 - H 4 / 29. BD*( 1) C 1 - H 3 0.71 1.04 0.024 4. CR ( 1) C 1 / 16. RY*( 1) H 2 0.84 10.94 0.086 4. CR ( 1) C 1 / 20. RY*( 1) H 3 0.84 10.94 0.086 4. CR ( 1) C 1 / 24. RY*( 1) H 4 0.84 10.94 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99809 -0.90651 29(g),30(g) 2. BD ( 1) C 1 - H 3 1.99809 -0.90651 28(g),30(g) 3. BD ( 1) C 1 - H 4 1.99809 -0.90651 28(g),29(g) 4. CR ( 1) C 1 1.99962 -10.55030 16(v),20(v),24(v) 5. LP*( 1) C 1 0.00000 0.51620 6. RY*( 1) C 1 0.00000 3.75307 7. RY*( 2) C 1 0.00000 0.24314 8. RY*( 3) C 1 0.00000 0.24314 9. RY*( 4) C 1 0.00000 -0.47450 10. RY*( 5) C 1 0.00000 0.21125 11. RY*( 6) C 1 0.00000 2.11792 12. RY*( 7) C 1 0.00000 1.44424 13. RY*( 8) C 1 0.00000 1.44424 14. RY*( 9) C 1 0.00000 2.11792 15. RY*( 10) C 1 0.00000 1.78138 16. RY*( 1) H 2 0.00013 0.39095 17. RY*( 2) H 2 0.00003 1.95187 18. RY*( 3) H 2 0.00000 2.55960 19. RY*( 4) H 2 0.00000 1.84038 20. RY*( 1) H 3 0.00013 0.39095 21. RY*( 2) H 3 0.00003 1.95187 22. RY*( 3) H 3 0.00000 2.55960 23. RY*( 4) H 3 0.00000 1.84038 24. RY*( 1) H 4 0.00013 0.39095 25. RY*( 2) H 4 0.00003 1.95187 26. RY*( 3) H 4 0.00000 2.55960 27. RY*( 4) H 4 0.00000 1.84038 28. BD*( 1) C 1 - H 2 0.00187 0.13723 29. BD*( 1) C 1 - H 3 0.00187 0.13723 30. BD*( 1) C 1 - H 4 0.00187 0.13723 ------------------------------- Total Lewis 7.99390 ( 99.9237%) Valence non-Lewis 0.00561 ( 0.0701%) Rydberg non-Lewis 0.00049 ( 0.0061%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 1.00000 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 --- -25.5492 -25.5478 -14.0366 0.0015 0.0326 0.2683 Low frequencies --- 1415.4789 1415.4789 1420.5556 Diagonal vibrational polarizability: 0.4571538 0.4571517 0.1751786 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 ?A ?A A1 Frequencies -- 1415.4789 1415.4789 1420.5556 Red. masses -- 1.0971 1.0971 1.2356 Frc consts -- 1.2951 1.2951 1.4691 IR Inten -- 19.1255 19.1258 13.1360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 -0.09 0.00 0.00 0.00 0.00 0.14 2 1 0.00 0.09 0.00 0.81 0.00 0.00 0.00 0.00 -0.57 3 1 0.39 -0.58 0.00 0.13 -0.39 0.00 0.00 0.00 -0.57 4 1 -0.39 -0.58 0.00 0.13 0.39 0.00 0.00 0.00 -0.57 4 5 6 ?B ?A ?A Frequencies -- 3043.2267 3241.8077 3241.8078 Red. masses -- 1.0078 1.1235 1.1235 Frc consts -- 5.4993 6.9566 6.9566 IR Inten -- 0.0000 78.2071 78.2075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.81 0.00 3 1 -0.50 -0.29 0.00 -0.61 -0.35 0.00 -0.35 -0.20 0.00 4 1 0.50 -0.29 0.00 -0.61 0.35 0.00 0.35 -0.20 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 1 and mass 1.00783 Molecular mass: 15.02348 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.47043 6.47043 12.94086 X 0.45734 0.88929 0.00000 Y 0.88929 -0.45734 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 13.38610 13.38610 6.69305 Rotational constants (GHZ): 278.92132 278.92132 139.46066 Zero-point vibrational energy 82412.9 (Joules/Mol) 19.69715 (Kcal/Mol) Vibrational temperatures: 2036.56 2036.56 2043.86 4378.52 4664.23 (Kelvin) 4664.23 Zero-point correction= 0.031389 (Hartree/Particle) Thermal correction to Energy= 0.034243 Thermal correction to Enthalpy= 0.035187 Thermal correction to Gibbs Free Energy= 0.013335 Sum of electronic and zero-point Energies= -39.453291 Sum of electronic and thermal Energies= -39.450438 Sum of electronic and thermal Enthalpies= -39.449493 Sum of electronic and thermal Free Energies= -39.471346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.488 6.261 45.992 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.068 Rotational 0.889 2.981 11.874 Vibrational 19.710 0.300 0.050 Q Log10(Q) Ln(Q) Total Bot 0.735454D-06 -6.133445 -14.122779 Total V=0 0.201673D+09 8.304648 19.122158 Vib (Bot) 0.365851D-14 -14.436696 -33.241720 Vib (V=0) 0.100322D+01 0.001397 0.003217 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.228882D+07 6.359611 14.643545 Rotational 0.878294D+02 1.943640 4.475396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003519 0.000004977 0.000008620 2 1 0.000007739 -0.000017414 0.000002584 3 1 0.000007739 0.000010945 -0.000013789 4 1 -0.000018997 0.000001492 0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018997 RMS 0.000010087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018905 RMS 0.000012604 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 A1 A2 R1 0.35552 R2 -0.00115 0.35552 R3 -0.00115 -0.00115 0.35552 A1 0.00277 0.00277 -0.00553 0.06538 A2 0.00277 -0.00553 0.00277 -0.03269 0.06538 A3 -0.00553 0.00277 0.00277 -0.03269 -0.03269 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.06538 D1 0.00000 0.06579 ITU= 0 Eigenvalues --- 0.06579 0.09780 0.09780 0.35322 0.35694 Eigenvalues --- 0.35694 Angle between quadratic step and forces= 35.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06885 0.00002 0.00000 0.00005 0.00005 2.06890 R2 2.06885 0.00002 0.00000 0.00005 0.00005 2.06890 R3 2.06885 0.00002 0.00000 0.00005 0.00005 2.06890 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14150 0.00001 0.00000 0.00010 0.00010 -3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.820043D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -180.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|C1H3(1+)|CJC415| 04-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||CH3 + carbocation||1,1|C,-0.1924277378,-1.2088096659, -0.2188212482|H,0.3236586511,-2.1211239705,0.0972413109|H,0.3236786561 ,-0.4789439918,-0.85087218|H,-1.2245902274,-1.0263181957,0.0972413258| |Version=EM64W-G09RevD.01|HF=-39.4846803|RMSD=6.801e-019|RMSF=1.009e-0 05|ZeroPoint=0.0313894|Thermal=0.0342427|Dipole=0.0000009,0.0000013,0. 0000023|DipoleDeriv=0.3577605,0.0460668,0.0797908,0.0460668,0.3903322, 0.1128383,0.0797908,0.1128383,0.5206287,0.1925658,-0.0457853,-0.000241 3,-0.0457885,0.232803,-0.0422825,-0.0002431,-0.0422773,0.1517216,0.192 5659,0.0226857,-0.0397707,0.0226864,0.2086068,-0.0562436,-0.0397748,-0 .0562485,0.1759195,0.2571097,-0.0229694,-0.0397826,-0.022967,0.1682583 ,-0.0143175,-0.0397767,-0.0143178,0.1517243|Polar=8.9066771,-0.7383593 ,8.3845084,-1.2790067,-1.8086776,6.2960425|PG=C03V [C3(C1),3SGV(H1)]|N Imag=0||0.56915316,-0.06801093,0.52106619,-0.11779907,-0.16658885,0.32 870270,-0.12573057,0.11316090,-0.03910340,0.11182280,0.11315949,-0.261 66744,0.06938724,-0.12564351,0.25525420,-0.03910422,0.06938954,-0.0855 7449,0.03525063,-0.08426112,0.05473422,-0.12573566,-0.09044748,0.07845 056,0.01420760,0.01125753,-0.00393107,0.11182814,-0.09044740,-0.189686 67,0.11094292,-0.00903363,-0.00132716,0.01628914,0.09335222,0.17783297 ,0.07844889,0.11094065,-0.15755131,0.00778394,0.00800688,0.01270020,-0 .09118777,-0.12895563,0.13215012,-0.31768678,0.04529786,0.07845266,-0. 00029980,0.00122652,0.00778463,-0.00030018,0.00612866,0.00495456,0.318 28669,0.04529918,-0.06971155,-0.01374033,0.02151628,0.00774036,-0.0014 1755,-0.01416250,0.01318062,0.01000761,-0.05265320,0.04879031,0.078455 15,-0.01374036,-0.08557531,-0.00393119,0.00686700,0.01814008,0.0166679 5,0.00172305,0.01270019,-0.09119223,0.00514981,0.05473422||-0.00000352 ,-0.00000498,-0.00000862,-0.00000774,0.00001741,-0.00000258,-0.0000077 4,-0.00001094,0.00001379,0.00001900,-0.00000149,-0.00000258|||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 16:48:17 2016.