Entering Link 1 = C:\G09W\l1.exe PID= 3712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 14-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jlm07\Desktop\module 3\cis butadiene\butadiene_MO .chk ------------------------------------------------- # b3lyp/6-31g(d) pop=(nbo,full) geom=connectivity ------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------------- cis butadiene MO 631gd ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.73576 0.56303 C 0. -0.73576 0.56303 C 0. 1.54719 -0.50316 C 0. -1.54719 -0.50316 H 0. 1.19328 1.55207 H 0. -1.19328 1.55207 H 0. 2.62697 -0.38768 H 0. 1.17164 -1.52359 H 0. -2.62697 -0.38768 H 0. -1.17164 -1.52359 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735762 0.563029 2 6 0 0.000000 -0.735762 0.563029 3 6 0 0.000000 1.547192 -0.503161 4 6 0 0.000000 -1.547192 -0.503161 5 1 0 0.000000 1.193278 1.552067 6 1 0 0.000000 -1.193278 1.552067 7 1 0 0.000000 2.626968 -0.387684 8 1 0 0.000000 1.171641 -1.523590 9 1 0 0.000000 -2.626968 -0.387684 10 1 0 0.000000 -1.171641 -1.523590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471525 0.000000 3 C 1.339843 2.519651 0.000000 4 C 2.519651 1.339843 3.094384 0.000000 5 H 1.089733 2.167809 2.085478 3.425513 0.000000 6 H 2.167809 1.089733 3.425513 2.085478 2.386557 7 H 2.116722 3.494540 1.085933 4.175757 2.412073 8 H 2.131659 2.827042 1.087343 2.904020 3.075733 9 H 3.494540 2.116722 4.175757 1.085933 4.284497 10 H 2.827042 2.131659 2.904020 1.087343 3.879757 6 7 8 9 10 6 H 0.000000 7 H 4.284497 0.000000 8 H 3.879757 1.846147 0.000000 9 H 2.412073 5.253936 3.964810 0.000000 10 H 3.075733 3.964810 2.343283 1.846147 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735762 0.563029 2 6 0 0.000000 -0.735762 0.563029 3 6 0 0.000000 1.547192 -0.503161 4 6 0 0.000000 -1.547192 -0.503161 5 1 0 0.000000 1.193278 1.552067 6 1 0 0.000000 -1.193278 1.552067 7 1 0 0.000000 2.626968 -0.387683 8 1 0 0.000000 1.171641 -1.523590 9 1 0 0.000000 -2.626968 -0.387683 10 1 0 0.000000 -1.171641 -1.523590 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4943436 5.6159086 4.4525690 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4443727770 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=4459512. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985949524 A.U. after 12 cycles Convg = 0.1703D-08 -V/T = 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19202 -10.19171 -10.18284 -10.18283 -0.79823 Alpha occ. eigenvalues -- -0.72473 -0.61822 -0.52660 -0.48751 -0.43658 Alpha occ. eigenvalues -- -0.41617 -0.35980 -0.34779 -0.31707 -0.22736 Alpha virt. eigenvalues -- -0.03013 0.09642 0.10080 0.11469 0.15313 Alpha virt. eigenvalues -- 0.19203 0.20157 0.21002 0.30628 0.34054 Alpha virt. eigenvalues -- 0.43247 0.46727 0.52743 0.53218 0.58668 Alpha virt. eigenvalues -- 0.59538 0.62697 0.64104 0.67725 0.68961 Alpha virt. eigenvalues -- 0.69326 0.83370 0.86037 0.88100 0.89344 Alpha virt. eigenvalues -- 0.93008 0.95610 0.98670 1.05514 1.07754 Alpha virt. eigenvalues -- 1.18335 1.23843 1.34037 1.45811 1.48264 Alpha virt. eigenvalues -- 1.52121 1.65584 1.75247 1.77695 1.87983 Alpha virt. eigenvalues -- 1.96075 2.00780 2.10503 2.16307 2.21975 Alpha virt. eigenvalues -- 2.25178 2.27879 2.54158 2.55003 2.55369 Alpha virt. eigenvalues -- 2.62120 2.86559 3.07912 4.06611 4.14857 Alpha virt. eigenvalues -- 4.20067 4.48267 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -10.19202 -10.19171 -10.18284 -10.18283 -0.79823 1 1 C 1S 0.70116 0.70134 -0.03340 -0.03202 -0.13436 2 2S 0.03462 0.03510 -0.00198 -0.00201 0.26107 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00012 -0.00032 -0.00019 -0.00016 -0.02498 5 2PZ 0.00000 -0.00011 0.00023 0.00028 -0.04148 6 3S -0.00729 -0.01458 0.00406 0.00341 0.17215 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00078 0.00227 0.00099 0.00085 -0.00686 9 3PZ 0.00054 0.00227 -0.00149 -0.00113 0.00412 10 4XX -0.00690 -0.00662 0.00025 0.00019 -0.01424 11 4YY -0.00690 -0.00604 0.00004 0.00016 0.00603 12 4ZZ -0.00664 -0.00634 0.00010 0.00011 0.00094 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 -0.00008 -0.00023 0.00004 0.00006 -0.00134 16 2 C 1S 0.70116 -0.70134 0.03340 -0.03202 -0.13436 17 2S 0.03462 -0.03510 0.00198 -0.00201 0.26107 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00012 -0.00032 -0.00019 0.00016 0.02498 20 2PZ 0.00000 0.00011 -0.00023 0.00028 -0.04148 21 3S -0.00729 0.01458 -0.00406 0.00341 0.17215 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00078 0.00227 0.00099 -0.00085 0.00686 24 3PZ 0.00054 -0.00227 0.00149 -0.00113 0.00412 25 4XX -0.00690 0.00662 -0.00025 0.00019 -0.01424 26 4YY -0.00690 0.00604 -0.00004 0.00016 0.00603 27 4ZZ -0.00664 0.00634 -0.00010 0.00011 0.00094 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00008 -0.00023 0.00004 -0.00006 0.00134 31 3 C 1S 0.03167 0.03306 0.70118 0.70123 -0.09268 32 2S 0.00112 0.00129 0.03486 0.03481 0.17707 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00022 0.00012 -0.00005 0.00001 -0.05142 35 2PZ -0.00021 -0.00020 0.00000 0.00004 0.05398 36 3S 0.00275 0.00416 -0.00997 -0.00921 0.13110 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00112 -0.00175 0.00074 0.00031 -0.00876 39 3PZ 0.00085 0.00080 -0.00058 -0.00066 0.00592 40 4XX -0.00044 -0.00037 -0.00687 -0.00694 -0.01011 41 4YY -0.00043 -0.00046 -0.00659 -0.00665 0.00255 42 4ZZ -0.00046 -0.00063 -0.00655 -0.00656 0.00335 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00005 -0.00010 -0.00011 -0.00434 46 4 C 1S 0.03167 -0.03306 -0.70118 0.70123 -0.09268 47 2S 0.00112 -0.00129 -0.03486 0.03481 0.17707 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00022 0.00012 -0.00005 -0.00001 0.05142 50 2PZ -0.00021 0.00020 0.00000 0.00004 0.05398 51 3S 0.00275 -0.00416 0.00997 -0.00921 0.13110 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00112 -0.00175 0.00074 -0.00031 0.00876 54 3PZ 0.00085 -0.00080 0.00058 -0.00066 0.00592 55 4XX -0.00044 0.00037 0.00687 -0.00694 -0.01011 56 4YY -0.00043 0.00046 0.00659 -0.00665 0.00255 57 4ZZ -0.00046 0.00063 0.00655 -0.00656 0.00335 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00001 0.00005 -0.00010 0.00011 0.00434 61 5 H 1S -0.00028 -0.00023 -0.00002 -0.00003 0.06541 62 2S 0.00138 0.00088 -0.00011 0.00005 0.00963 63 6 H 1S -0.00028 0.00023 0.00002 -0.00003 0.06541 64 2S 0.00138 -0.00088 0.00011 0.00005 0.00963 65 7 H 1S -0.00003 -0.00003 -0.00024 -0.00022 0.04151 66 2S 0.00027 0.00021 0.00146 0.00161 0.00796 67 8 H 1S -0.00011 -0.00014 -0.00022 -0.00025 0.04608 68 2S -0.00010 -0.00038 0.00180 0.00140 0.00977 69 9 H 1S -0.00003 0.00003 0.00024 -0.00022 0.04151 70 2S 0.00027 -0.00021 -0.00146 0.00161 0.00796 71 10 H 1S -0.00011 0.00014 0.00022 -0.00025 0.04608 72 2S -0.00010 0.00038 -0.00180 0.00140 0.00977 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -0.72473 -0.61822 -0.52660 -0.48751 -0.43658 1 1 C 1S -0.09020 0.07481 -0.08783 0.00804 -0.01282 2 2S 0.18086 -0.15293 0.18360 -0.01932 0.02485 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.11238 0.13733 0.10448 0.18243 0.20457 5 2PZ -0.06161 -0.13264 0.07741 0.18791 -0.20957 6 3S 0.11642 -0.12890 0.15473 -0.00956 0.01897 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.02877 0.03423 0.02629 0.05617 0.06767 9 3PZ 0.01783 -0.04550 0.06109 0.06069 -0.07521 10 4XX -0.00815 0.00681 -0.00672 0.00014 -0.00094 11 4YY -0.00759 -0.00485 -0.00951 0.00036 -0.00187 12 4ZZ 0.00590 0.00288 0.00424 0.00531 -0.00327 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 -0.00556 -0.00602 0.00865 -0.00125 -0.00271 16 2 C 1S 0.09020 0.07481 0.08783 0.00804 -0.01282 17 2S -0.18086 -0.15293 -0.18360 -0.01932 0.02485 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.11238 -0.13733 0.10448 -0.18243 -0.20457 20 2PZ 0.06161 -0.13264 -0.07741 0.18791 -0.20957 21 3S -0.11642 -0.12890 -0.15473 -0.00956 0.01897 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.02877 -0.03423 0.02629 -0.05617 -0.06767 24 3PZ -0.01783 -0.04550 -0.06109 0.06069 -0.07521 25 4XX 0.00815 0.00681 0.00672 0.00014 -0.00094 26 4YY 0.00759 -0.00485 0.00951 0.00036 -0.00187 27 4ZZ -0.00590 0.00288 -0.00424 0.00531 -0.00327 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00556 0.00602 0.00865 0.00125 0.00271 31 3 C 1S -0.12940 -0.10611 0.06178 -0.01136 -0.00212 32 2S 0.25065 0.21113 -0.12668 0.02445 0.00638 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.02698 0.04291 -0.08012 0.20933 -0.10094 35 2PZ 0.05821 -0.05618 0.19040 0.08823 0.28398 36 3S 0.21555 0.18304 -0.11757 0.02856 -0.02402 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00451 0.02008 -0.04112 0.08544 -0.02414 39 3PZ 0.00080 -0.02422 0.07230 0.03406 0.09577 40 4XX -0.01324 -0.00999 0.00522 -0.00063 0.00020 41 4YY 0.00203 0.00316 -0.00574 0.00318 -0.00321 42 4ZZ 0.00442 0.00056 0.00139 -0.00183 -0.00557 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00214 0.00704 -0.01092 0.00224 -0.01134 46 4 C 1S 0.12940 -0.10611 -0.06178 -0.01136 -0.00212 47 2S -0.25065 0.21113 0.12668 0.02445 0.00638 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.02698 -0.04291 -0.08012 -0.20933 0.10094 50 2PZ -0.05821 -0.05618 -0.19040 0.08823 0.28398 51 3S -0.21555 0.18304 0.11757 0.02856 -0.02402 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00451 -0.02008 -0.04112 -0.08544 0.02414 54 3PZ -0.00080 -0.02422 -0.07230 0.03406 0.09577 55 4XX 0.01324 -0.00999 -0.00522 -0.00063 0.00020 56 4YY -0.00203 0.00316 0.00574 0.00318 -0.00321 57 4ZZ -0.00442 0.00056 -0.00139 -0.00183 -0.00557 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00214 -0.00704 -0.01092 -0.00224 0.01134 61 5 H 1S 0.05579 -0.08587 0.13632 0.12538 -0.05175 62 2S 0.00500 -0.03361 0.06583 0.09334 -0.04540 63 6 H 1S -0.05579 -0.08587 -0.13632 0.12538 -0.05175 64 2S -0.00500 -0.03361 -0.06583 0.09334 -0.04540 65 7 H 1S 0.07924 0.09949 -0.08908 0.12698 -0.04325 66 2S 0.02030 0.04000 -0.04472 0.07951 -0.03757 67 8 H 1S 0.06906 0.10284 -0.13047 -0.07347 -0.14379 68 2S 0.00782 0.04641 -0.06952 -0.05253 -0.11716 69 9 H 1S -0.07924 0.09949 0.08908 0.12698 -0.04325 70 2S -0.02030 0.04000 0.04472 0.07951 -0.03757 71 10 H 1S -0.06906 0.10284 0.13047 -0.07347 -0.14379 72 2S -0.00782 0.04641 0.06952 -0.05253 -0.11716 11 12 13 14 15 (B2)--O (B2)--O (A1)--O (B1)--O (A2)--O Eigenvalues -- -0.41617 -0.35980 -0.34779 -0.31707 -0.22736 1 1 C 1S 0.02189 0.01293 0.01624 0.00000 0.00000 2 2S -0.04985 -0.01942 -0.03891 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.32307 0.24342 4 2PY -0.00171 0.02234 0.29107 0.00000 0.00000 5 2PZ 0.17438 -0.25713 0.09466 0.00000 0.00000 6 3S -0.04189 -0.10670 -0.08352 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.20080 0.17674 8 3PY 0.03782 0.00357 0.09330 0.00000 0.00000 9 3PZ 0.00579 -0.03986 0.04191 0.00000 0.00000 10 4XX 0.00061 0.00215 0.00030 0.00000 0.00000 11 4YY 0.01059 0.00740 -0.01433 0.00000 0.00000 12 4ZZ -0.00311 -0.01365 0.01948 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00485 0.01745 14 4XZ 0.00000 0.00000 0.00000 -0.00685 -0.00991 15 4YZ 0.00897 -0.02026 0.00426 0.00000 0.00000 16 2 C 1S -0.02189 -0.01293 0.01624 0.00000 0.00000 17 2S 0.04985 0.01942 -0.03891 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.32307 -0.24342 19 2PY -0.00171 0.02234 -0.29107 0.00000 0.00000 20 2PZ -0.17438 0.25713 0.09466 0.00000 0.00000 21 3S 0.04189 0.10670 -0.08352 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.20080 -0.17674 23 3PY 0.03782 0.00357 -0.09330 0.00000 0.00000 24 3PZ -0.00579 0.03986 0.04191 0.00000 0.00000 25 4XX -0.00061 -0.00215 0.00030 0.00000 0.00000 26 4YY -0.01059 -0.00740 -0.01433 0.00000 0.00000 27 4ZZ 0.00311 0.01365 0.01948 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00485 0.01745 29 4XZ 0.00000 0.00000 0.00000 -0.00685 0.00991 30 4YZ 0.00897 -0.02026 -0.00426 0.00000 0.00000 31 3 C 1S 0.01170 -0.01930 -0.00335 0.00000 0.00000 32 2S -0.02348 0.03919 0.00664 0.00000 0.00000 33 2PX 0.00000 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4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00002 0.00021 0.00000 0.00000 -0.00001 62 2S -0.00057 0.00145 0.00000 0.00000 -0.00009 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00714 -0.00120 0.00000 0.00000 0.00020 66 2S 0.00578 -0.00352 0.00000 0.00000 0.00002 67 8 H 1S -0.00109 0.00554 0.00000 0.00000 0.00186 68 2S -0.00301 0.00517 0.00000 0.00000 0.00036 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00004 0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05308 47 2S -0.01380 0.32000 48 2PX 0.00000 0.00000 0.33030 49 2PY 0.00000 0.00000 0.00000 0.41618 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.41811 51 3S -0.03059 0.22137 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13818 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09145 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08844 55 4XX -0.00089 -0.01200 0.00000 0.00000 0.00000 56 4YY -0.00166 0.00261 0.00000 0.00000 0.00000 57 4ZZ -0.00157 0.00114 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00000 0.00029 0.00019 63 6 H 1S 0.00000 -0.00029 0.00000 -0.00003 -0.00082 64 2S 0.00029 -0.00450 0.00000 -0.00037 -0.01104 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00017 0.00000 0.00044 -0.00011 69 9 H 1S -0.00202 0.03267 0.00000 0.09671 0.00121 70 2S -0.00142 0.01883 0.00000 0.05805 0.00100 71 10 H 1S -0.00198 0.03183 0.00000 0.01191 0.08600 72 2S -0.00117 0.01600 0.00000 0.00778 0.05177 51 52 53 54 55 51 3S 0.25512 52 3PX 0.00000 0.17899 53 3PY 0.00000 0.00000 0.06403 54 3PZ 0.00000 0.00000 0.00000 0.06095 55 4XX -0.00844 0.00000 0.00000 0.00000 0.00101 56 4YY 0.00229 0.00000 0.00000 0.00000 -0.00002 57 4ZZ 0.00120 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00012 0.00000 0.00012 0.00015 0.00000 62 2S 0.00202 0.00000 0.00185 0.00162 0.00000 63 6 H 1S -0.00441 0.00000 -0.00034 -0.00417 0.00000 64 2S -0.01649 0.00000 -0.00097 -0.01566 0.00011 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00008 0.00000 0.00000 -0.00001 0.00000 67 8 H 1S 0.00013 0.00000 0.00050 -0.00028 0.00000 68 2S 0.00220 0.00000 0.00334 -0.00115 -0.00001 69 9 H 1S 0.03389 0.00000 0.05304 0.00005 -0.00070 70 2S 0.01641 0.00000 0.04886 0.00040 -0.00070 71 10 H 1S 0.03810 0.00000 0.00517 0.04602 -0.00070 72 2S 0.01858 0.00000 0.00571 0.04160 -0.00064 56 57 58 59 60 56 4YY 0.00166 57 4ZZ -0.00034 0.00159 58 4XY 0.00000 0.00000 0.00019 59 4XZ 0.00000 0.00000 0.00000 0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00002 0.00021 0.00000 0.00000 -0.00001 64 2S -0.00057 0.00145 0.00000 0.00000 -0.00009 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00004 0.00001 0.00000 0.00000 0.00000 69 9 H 1S 0.00714 -0.00120 0.00000 0.00000 0.00020 70 2S 0.00578 -0.00352 0.00000 0.00000 0.00002 71 10 H 1S -0.00109 0.00554 0.00000 0.00000 0.00186 72 2S -0.00301 0.00517 0.00000 0.00000 0.00036 61 62 63 64 65 61 5 H 1S 0.21839 62 2S 0.11580 0.16293 63 6 H 1S -0.00002 -0.00105 0.21839 64 2S -0.00105 -0.00476 0.11580 0.16293 65 7 H 1S -0.00002 -0.00116 0.00000 0.00000 0.21416 66 2S -0.00134 -0.00585 0.00000 -0.00016 0.10568 67 8 H 1S 0.00000 0.00044 0.00000 0.00000 -0.00052 68 2S 0.00046 0.00511 0.00000 0.00002 -0.00838 69 9 H 1S 0.00000 0.00000 -0.00002 -0.00116 0.00000 70 2S 0.00000 -0.00016 -0.00134 -0.00585 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00044 0.00000 72 2S 0.00000 0.00002 0.00046 0.00511 0.00000 66 67 68 69 70 66 2S 0.13302 67 8 H 1S -0.00826 0.21463 68 2S -0.02591 0.10661 0.13868 69 9 H 1S 0.00000 0.00000 0.00000 0.21416 70 2S 0.00000 0.00000 -0.00010 0.10568 0.13302 71 10 H 1S 0.00000 -0.00001 0.00032 -0.00052 -0.00826 72 2S -0.00010 0.00032 0.00265 -0.00838 -0.02591 71 72 71 10 H 1S 0.21463 72 2S 0.10661 0.13868 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.71291 3 2PX 0.55998 4 2PY 0.73666 5 2PZ 0.76153 6 3S 0.49706 7 3PX 0.42064 8 3PY 0.19152 9 3PZ 0.19657 10 4XX -0.02438 11 4YY 0.00320 12 4ZZ 0.00994 13 4XY 0.00543 14 4XZ 0.00271 15 4YZ 0.01190 16 2 C 1S 1.99182 17 2S 0.71291 18 2PX 0.55998 19 2PY 0.73666 20 2PZ 0.76153 21 3S 0.49706 22 3PX 0.42064 23 3PY 0.19152 24 3PZ 0.19657 25 4XX -0.02438 26 4YY 0.00320 27 4ZZ 0.00994 28 4XY 0.00543 29 4XZ 0.00271 30 4YZ 0.01190 31 3 C 1S 1.99170 32 2S 0.70287 33 2PX 0.55720 34 2PY 0.74570 35 2PZ 0.75384 36 3S 0.58882 37 3PX 0.44954 38 3PY 0.28375 39 3PZ 0.25015 40 4XX -0.02580 41 4YY 0.01352 42 4ZZ 0.01078 43 4XY 0.00166 44 4XZ 0.00285 45 4YZ 0.00793 46 4 C 1S 1.99170 47 2S 0.70287 48 2PX 0.55720 49 2PY 0.74570 50 2PZ 0.75384 51 3S 0.58882 52 3PX 0.44954 53 3PY 0.28375 54 3PZ 0.25015 55 4XX -0.02580 56 4YY 0.01352 57 4ZZ 0.01078 58 4XY 0.00166 59 4XZ 0.00285 60 4YZ 0.00793 61 5 H 1S 0.53471 62 2S 0.33839 63 6 H 1S 0.53471 64 2S 0.33839 65 7 H 1S 0.52916 66 2S 0.32651 67 8 H 1S 0.52981 68 2S 0.32944 69 9 H 1S 0.52916 70 2S 0.32651 71 10 H 1S 0.52981 72 2S 0.32944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753001 0.448095 0.653714 -0.038783 0.364272 -0.043436 2 C 0.448095 4.753001 -0.038783 0.653714 -0.043436 0.364272 3 C 0.653714 -0.038783 5.057264 -0.021266 -0.057719 0.006466 4 C -0.038783 0.653714 -0.021266 5.057264 0.006466 -0.057719 5 H 0.364272 -0.043436 -0.057719 0.006466 0.612923 -0.006895 6 H -0.043436 0.364272 0.006466 -0.057719 -0.006895 0.612923 7 H -0.020408 0.004446 0.364725 0.000081 -0.008376 -0.000167 8 H -0.030971 -0.012444 0.364821 0.005188 0.006016 0.000017 9 H 0.004446 -0.020408 0.000081 0.364725 -0.000167 -0.008376 10 H -0.012444 -0.030971 0.005188 0.364821 0.000017 0.006016 7 8 9 10 1 C -0.020408 -0.030971 0.004446 -0.012444 2 C 0.004446 -0.012444 -0.020408 -0.030971 3 C 0.364725 0.364821 0.000081 0.005188 4 C 0.000081 0.005188 0.364725 0.364821 5 H -0.008376 0.006016 -0.000167 0.000017 6 H -0.000167 0.000017 -0.008376 0.006016 7 H 0.558550 -0.043076 0.000001 -0.000102 8 H -0.043076 0.566521 -0.000102 0.003282 9 H 0.000001 -0.000102 0.558550 -0.043076 10 H -0.000102 0.003282 -0.043076 0.566521 Mulliken atomic charges: 1 1 C -0.077486 2 C -0.077486 3 C -0.334490 4 C -0.334490 5 H 0.126898 6 H 0.126898 7 H 0.144328 8 H 0.140750 9 H 0.144328 10 H 0.140750 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049413 2 C 0.049413 3 C -0.049413 4 C -0.049413 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 308.6791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9025 YY= -22.7361 ZZ= -22.4603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5362 YY= 1.6302 ZZ= 1.9060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2951 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2106 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9118 YYYY= -264.2494 ZZZZ= -95.2263 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1349 XXZZ= -23.0024 YYZZ= -64.1272 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044443727770D+02 E-N=-5.693383405069D+02 KE= 1.543935140860D+02 Symmetry A1 KE= 7.614236467544D+01 Symmetry A2 KE= 2.260701356679D+00 Symmetry B1 KE= 1.970363614871D+00 Symmetry B2 KE= 7.402008443898D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.192022 15.876433 2 (B2)--O -10.191712 15.883988 3 (B2)--O -10.182838 15.880027 4 (A1)--O -10.182834 15.879587 5 (A1)--O -0.798226 1.523029 6 (B2)--O -0.724729 1.583065 7 (A1)--O -0.618219 1.362796 8 (B2)--O -0.526598 1.291263 9 (A1)--O -0.487508 0.954161 10 (A1)--O -0.436577 1.273622 11 (B2)--O -0.416171 1.139103 12 (B2)--O -0.359800 1.232597 13 (A1)--O -0.347793 1.201553 14 (B1)--O -0.317069 0.985182 15 (A2)--O -0.227358 1.130351 16 (B1)--V -0.030126 1.213173 17 (A2)--V 0.096425 1.453888 18 (A1)--V 0.100801 0.898073 19 (A1)--V 0.114690 0.960235 20 (B2)--V 0.153128 0.983369 21 (B2)--V 0.192030 1.240884 22 (B2)--V 0.201568 1.270132 23 (A1)--V 0.210023 1.004474 24 (A1)--V 0.306277 1.269211 25 (B2)--V 0.340540 1.463314 26 (B2)--V 0.432474 1.418243 27 (A1)--V 0.467269 1.507551 28 (B1)--V 0.527432 1.987842 29 (A1)--V 0.532179 1.618812 30 (B2)--V 0.586684 2.127782 31 (A2)--V 0.595383 2.066393 32 (A1)--V 0.626969 1.523080 33 (B1)--V 0.641035 2.220551 34 (A1)--V 0.677252 2.312490 35 (B2)--V 0.689610 2.320546 36 (A2)--V 0.693260 2.229609 37 (A1)--V 0.833695 2.612485 38 (B2)--V 0.860371 2.748163 39 (B2)--V 0.880996 2.828307 40 (A1)--V 0.893435 2.673557 41 (A1)--V 0.930081 2.691962 42 (B2)--V 0.956100 2.624893 43 (B2)--V 0.986701 2.689831 44 (B2)--V 1.055141 2.042941 45 (A1)--V 1.077540 2.277865 46 (B2)--V 1.183346 2.244502 47 (A1)--V 1.238434 2.351962 48 (B1)--V 1.340373 2.499464 49 (B1)--V 1.458109 2.590906 50 (B2)--V 1.482637 2.527321 51 (A2)--V 1.521205 2.713799 52 (A2)--V 1.655843 2.778923 53 (B1)--V 1.752470 2.896272 54 (A1)--V 1.776947 3.084538 55 (A1)--V 1.879826 3.211486 56 (A1)--V 1.960747 3.329638 57 (B2)--V 2.007798 3.344275 58 (B2)--V 2.105028 3.515915 59 (A2)--V 2.163069 3.345103 60 (A1)--V 2.219751 3.530981 61 (B2)--V 2.251783 3.699980 62 (B1)--V 2.278793 3.506005 63 (B2)--V 2.541576 3.954376 64 (A2)--V 2.550031 3.816841 65 (A1)--V 2.553690 4.256166 66 (A1)--V 2.621204 4.479075 67 (B2)--V 2.865593 4.743892 68 (B2)--V 3.079124 5.001985 69 (A1)--V 4.066109 10.115076 70 (B2)--V 4.148574 10.107248 71 (A1)--V 4.200672 10.031983 72 (B2)--V 4.482672 10.061947 Total kinetic energy from orbitals= 1.543935140860D+02 ******************************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: cis butadiene MO 631gd Storage needed: 15934 in NPA, 21067 in NBO ( 33554099 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.04857 2 C 1 S Val( 2S) 0.97753 -0.18093 3 C 1 S Ryd( 3S) 0.00120 1.07361 4 C 1 S Ryd( 4S) 0.00003 4.06561 5 C 1 px Val( 2p) 1.00147 -0.09793 6 C 1 px Ryd( 3p) 0.00084 0.62384 7 C 1 py Val( 2p) 1.07683 -0.03243 8 C 1 py Ryd( 3p) 0.00427 0.77147 9 C 1 pz Val( 2p) 1.18752 -0.05341 10 C 1 pz Ryd( 3p) 0.00599 1.00511 11 C 1 dxy Ryd( 3d) 0.00051 1.90272 12 C 1 dxz Ryd( 3d) 0.00038 1.83286 13 C 1 dyz Ryd( 3d) 0.00073 2.40569 14 C 1 dx2y2 Ryd( 3d) 0.00047 2.31031 15 C 1 dz2 Ryd( 3d) 0.00077 2.27158 16 C 2 S Cor( 1S) 1.99911 -10.04857 17 C 2 S Val( 2S) 0.97753 -0.18093 18 C 2 S Ryd( 3S) 0.00120 1.07361 19 C 2 S Ryd( 4S) 0.00003 4.06561 20 C 2 px Val( 2p) 1.00147 -0.09793 21 C 2 px Ryd( 3p) 0.00084 0.62384 22 C 2 py Val( 2p) 1.07683 -0.03243 23 C 2 py Ryd( 3p) 0.00427 0.77147 24 C 2 pz Val( 2p) 1.18752 -0.05341 25 C 2 pz Ryd( 3p) 0.00599 1.00511 26 C 2 dxy Ryd( 3d) 0.00051 1.90272 27 C 2 dxz Ryd( 3d) 0.00038 1.83286 28 C 2 dyz Ryd( 3d) 0.00073 2.40569 29 C 2 dx2y2 Ryd( 3d) 0.00047 2.31031 30 C 2 dz2 Ryd( 3d) 0.00077 2.27158 31 C 3 S Cor( 1S) 1.99914 -10.04502 32 C 3 S Val( 2S) 1.05537 -0.21125 33 C 3 S Ryd( 3S) 0.00070 1.16338 34 C 3 S Ryd( 4S) 0.00001 3.89193 35 C 3 px Val( 2p) 0.99488 -0.10688 36 C 3 px Ryd( 3p) 0.00130 0.58363 37 C 3 py Val( 2p) 1.18092 -0.04005 38 C 3 py Ryd( 3p) 0.00298 0.81412 39 C 3 pz Val( 2p) 1.15653 -0.03489 40 C 3 pz Ryd( 3p) 0.00285 0.69010 41 C 3 dxy Ryd( 3d) 0.00022 1.77243 42 C 3 dxz Ryd( 3d) 0.00040 1.83877 43 C 3 dyz Ryd( 3d) 0.00062 2.29266 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.13740 45 C 3 dz2 Ryd( 3d) 0.00082 2.29762 46 C 4 S Cor( 1S) 1.99914 -10.04502 47 C 4 S Val( 2S) 1.05537 -0.21125 48 C 4 S Ryd( 3S) 0.00070 1.16338 49 C 4 S Ryd( 4S) 0.00001 3.89193 50 C 4 px Val( 2p) 0.99488 -0.10688 51 C 4 px Ryd( 3p) 0.00130 0.58363 52 C 4 py Val( 2p) 1.18092 -0.04005 53 C 4 py Ryd( 3p) 0.00298 0.81412 54 C 4 pz Val( 2p) 1.15653 -0.03489 55 C 4 pz Ryd( 3p) 0.00285 0.69010 56 C 4 dxy Ryd( 3d) 0.00022 1.77243 57 C 4 dxz Ryd( 3d) 0.00040 1.83877 58 C 4 dyz Ryd( 3d) 0.00062 2.29266 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.13740 60 C 4 dz2 Ryd( 3d) 0.00082 2.29762 61 H 5 S Val( 1S) 0.77082 0.09174 62 H 5 S Ryd( 2S) 0.00111 0.59305 63 H 6 S Val( 1S) 0.77082 0.09174 64 H 6 S Ryd( 2S) 0.00111 0.59305 65 H 7 S Val( 1S) 0.78041 0.08843 66 H 7 S Ryd( 2S) 0.00064 0.60584 67 H 8 S Val( 1S) 0.79111 0.08354 68 H 8 S Ryd( 2S) 0.00081 0.64637 69 H 9 S Val( 1S) 0.78041 0.08843 70 H 9 S Ryd( 2S) 0.00064 0.60584 71 H 10 S Val( 1S) 0.79111 0.08354 72 H 10 S Ryd( 2S) 0.00081 0.64637 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25766 1.99911 4.24336 0.01519 6.25766 C 2 -0.25766 1.99911 4.24336 0.01519 6.25766 C 3 -0.39743 1.99914 4.38770 0.01060 6.39743 C 4 -0.39743 1.99914 4.38770 0.01060 6.39743 H 5 0.22807 0.00000 0.77082 0.00111 0.77193 H 6 0.22807 0.00000 0.77082 0.00111 0.77193 H 7 0.21895 0.00000 0.78041 0.00064 0.78105 H 8 0.20808 0.00000 0.79111 0.00081 0.79192 H 9 0.21895 0.00000 0.78041 0.00064 0.78105 H 10 0.20808 0.00000 0.79111 0.00081 0.79192 ======================================================================= * Total * 0.00000 7.99650 21.94678 0.05672 30.00000 Natural Population -------------------------------------------------------- Core 7.99650 ( 99.9563% of 8) Valence 21.94678 ( 99.7581% of 22) Natural Minimal Basis 29.94328 ( 99.8109% of 30) Natural Rydberg Basis 0.05672 ( 0.1891% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.27)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.27)3p( 0.01) C 3 [core]2S( 1.06)2p( 3.33)3p( 0.01) C 4 [core]2S( 1.06)2p( 3.33)3p( 0.01) H 5 1S( 0.77) H 6 1S( 0.77) H 7 1S( 0.78) H 8 1S( 0.79) H 9 1S( 0.78) H 10 1S( 0.79) 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 29.73825 0.26175 4 11 0 0 0 0 0.12 2(2) 1.90 29.73825 0.26175 4 11 0 0 0 0 0.12 3(1) 1.80 29.73825 0.26175 4 11 0 0 0 0 0.12 4(2) 1.80 29.73825 0.26175 4 11 0 0 0 0 0.12 5(1) 1.70 29.73825 0.26175 4 11 0 0 0 0 0.12 6(2) 1.70 29.73825 0.26175 4 11 0 0 0 0 0.12 7(1) 1.60 29.73825 0.26175 4 11 0 0 0 0 0.12 8(2) 1.60 29.73825 0.26175 4 11 0 0 0 0 0.12 9(1) 1.50 29.73825 0.26175 4 11 0 0 0 0 0.12 10(2) 1.50 29.73825 0.26175 4 11 0 0 0 0 0.12 11(1) 1.90 29.73825 0.26175 4 11 0 0 0 0 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99652 ( 99.956% of 8) Valence Lewis 21.74173 ( 98.826% of 22) ================== ============================ Total Lewis 29.73825 ( 99.127% of 30) ----------------------------------------------------- Valence non-Lewis 0.22642 ( 0.755% of 30) Rydberg non-Lewis 0.03533 ( 0.118% of 30) ================== ============================ Total non-Lewis 0.26175 ( 0.873% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98182) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0011 0.0000 0.0000 -0.8139 -0.0094 -0.0228 0.0208 0.0000 0.0000 0.0009 -0.0184 -0.0084 ( 50.00%) 0.7071* C 2 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0011 0.0000 0.0000 0.8139 0.0094 -0.0228 0.0208 0.0000 0.0000 -0.0009 -0.0184 -0.0084 2. (1.99017) BD ( 1) C 1 - C 3 ( 51.06%) 0.7145* C 1 s( 38.52%)p 1.60( 61.45%)d 0.00( 0.03%) -0.0001 0.6203 -0.0204 -0.0007 0.0000 0.0000 0.4588 0.0330 -0.6345 -0.0158 0.0000 0.0000 -0.0147 -0.0059 0.0097 ( 48.94%) 0.6996* C 3 s( 39.25%)p 1.55( 60.71%)d 0.00( 0.04%) 0.0001 0.6262 -0.0188 0.0003 0.0000 0.0000 -0.4777 -0.0150 0.6145 0.0311 0.0000 0.0000 -0.0166 -0.0087 0.0087 3. (1.93740) BD ( 2) C 1 - C 3 ( 50.16%) 0.7082* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0256 0.0000 0.0000 0.0000 0.0000 0.0116 -0.0196 0.0000 0.0000 0.0000 ( 49.84%) 0.7060* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0296 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0203 0.0000 0.0000 0.0000 4. (1.97970) BD ( 1) C 1 - H 5 ( 61.49%) 0.7842* C 1 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) -0.0004 0.5278 0.0197 -0.0003 0.0000 0.0000 0.3539 -0.0035 0.7713 -0.0148 0.0000 0.0000 0.0154 -0.0049 0.0188 ( 38.51%) 0.6206* H 5 s(100.00%) 1.0000 0.0015 5. (1.99017) BD ( 1) C 2 - C 4 ( 51.06%) 0.7145* C 2 s( 38.52%)p 1.60( 61.45%)d 0.00( 0.03%) -0.0001 0.6203 -0.0204 -0.0007 0.0000 0.0000 -0.4588 -0.0330 -0.6345 -0.0158 0.0000 0.0000 0.0147 -0.0059 0.0097 ( 48.94%) 0.6996* C 4 s( 39.25%)p 1.55( 60.71%)d 0.00( 0.04%) 0.0001 0.6262 -0.0188 0.0003 0.0000 0.0000 0.4777 0.0150 0.6145 0.0311 0.0000 0.0000 0.0166 -0.0087 0.0087 6. (1.93740) BD ( 2) C 2 - C 4 ( 50.16%) 0.7082* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0256 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0196 0.0000 0.0000 0.0000 ( 49.84%) 0.7060* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0296 0.0000 0.0000 0.0000 0.0000 0.0149 0.0203 0.0000 0.0000 0.0000 7. (1.97970) BD ( 1) C 2 - H 6 ( 61.49%) 0.7842* C 2 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) -0.0004 0.5278 0.0197 -0.0003 0.0000 0.0000 -0.3539 0.0035 0.7713 -0.0148 0.0000 0.0000 -0.0154 -0.0049 0.0188 ( 38.51%) 0.6206* H 6 s(100.00%) 1.0000 0.0015 8. (1.98601) BD ( 1) C 3 - H 7 ( 60.90%) 0.7804* C 3 s( 30.49%)p 2.28( 69.45%)d 0.00( 0.06%) -0.0003 0.5521 0.0069 -0.0006 0.0000 0.0000 0.8291 0.0014 0.0829 -0.0156 0.0000 0.0000 0.0058 -0.0213 -0.0102 ( 39.10%) 0.6253* H 7 s(100.00%) 1.0000 0.0010 9. (1.98667) BD ( 1) C 3 - H 8 ( 60.50%) 0.7778* C 3 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0002 -0.5499 -0.0090 -0.0003 0.0000 0.0000 0.2882 -0.0183 0.7832 0.0099 0.0000 0.0000 -0.0143 0.0044 -0.0196 ( 39.50%) 0.6285* H 8 s(100.00%) -1.0000 -0.0019 10. (1.98601) BD ( 1) C 4 - H 9 ( 60.90%) 0.7804* C 4 s( 30.49%)p 2.28( 69.45%)d 0.00( 0.06%) 0.0003 -0.5521 -0.0069 0.0006 0.0000 0.0000 0.8291 0.0014 -0.0829 0.0156 0.0000 0.0000 0.0058 0.0213 0.0102 ( 39.10%) 0.6253* H 9 s(100.00%) -1.0000 -0.0010 11. (1.98667) BD ( 1) C 4 - H 10 ( 60.50%) 0.7778* C 4 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0002 -0.5499 -0.0090 -0.0003 0.0000 0.0000 -0.2882 0.0183 0.7832 0.0099 0.0000 0.0000 0.0143 0.0044 -0.0196 ( 39.50%) 0.6285* H 10 s(100.00%) -1.0000 -0.0019 12. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00583) RY*( 1) C 1 s( 0.00%)p 1.00( 95.16%)d 0.05( 4.84%) 0.0000 0.0013 -0.0006 -0.0006 0.0000 0.0000 0.0225 0.3241 0.0141 0.9197 0.0000 0.0000 -0.1756 -0.0477 -0.1237 17. (0.00315) RY*( 2) C 1 s( 4.37%)p21.26( 92.90%)d 0.63( 2.73%) 0.0000 0.0143 0.2085 -0.0045 0.0000 0.0000 0.0264 -0.8998 -0.0279 0.3433 0.0000 0.0000 0.0148 0.0815 0.1431 18. (0.00085) RY*( 3) C 1 s( 0.00%)p 1.00( 41.78%)d 1.39( 58.22%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.6457 0.0000 0.0000 0.0000 0.0000 0.7397 -0.1871 0.0000 0.0000 0.0000 19. (0.00022) RY*( 4) C 1 s( 80.09%)p 0.03( 2.35%)d 0.22( 17.56%) 0.0000 0.0000 0.8940 -0.0405 0.0000 0.0000 0.0036 0.1471 -0.0261 -0.0343 0.0000 0.0000 0.2981 -0.1888 -0.2260 20. (0.00013) RY*( 5) C 1 s( 13.68%)p 0.34( 4.66%)d 5.97( 81.66%) 0.0000 -0.0006 0.3643 0.0641 0.0000 0.0000 -0.0227 0.2118 -0.0029 -0.0347 0.0000 0.0000 -0.3846 0.5084 0.6405 21. (0.00004) RY*( 6) C 1 s( 50.42%)p 0.01( 0.35%)d 0.98( 49.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.54%)d63.82( 98.46%) 23. (0.00001) RY*( 8) C 1 s( 2.88%)p 1.60( 4.61%)d32.07( 92.50%) 24. (0.00001) RY*( 9) C 1 s( 48.53%)p 0.00( 0.13%)d 1.06( 51.34%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 56.73%)d 0.76( 43.27%) 26. (0.00583) RY*( 1) C 2 s( 0.00%)p 1.00( 95.16%)d 0.05( 4.84%) 0.0000 0.0013 -0.0006 -0.0006 0.0000 0.0000 -0.0225 -0.3241 0.0141 0.9197 0.0000 0.0000 0.1756 -0.0477 -0.1237 27. (0.00315) RY*( 2) C 2 s( 4.37%)p21.26( 92.90%)d 0.63( 2.73%) 0.0000 0.0143 0.2085 -0.0045 0.0000 0.0000 -0.0264 0.8998 -0.0279 0.3433 0.0000 0.0000 -0.0148 0.0815 0.1431 28. (0.00085) RY*( 3) C 2 s( 0.00%)p 1.00( 41.78%)d 1.39( 58.22%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.6457 0.0000 0.0000 0.0000 0.0000 0.7397 0.1871 0.0000 0.0000 0.0000 29. (0.00022) RY*( 4) C 2 s( 80.09%)p 0.03( 2.35%)d 0.22( 17.56%) 0.0000 0.0000 0.8940 -0.0405 0.0000 0.0000 -0.0036 -0.1471 -0.0261 -0.0343 0.0000 0.0000 -0.2981 -0.1888 -0.2260 30. (0.00013) RY*( 5) C 2 s( 13.68%)p 0.34( 4.66%)d 5.97( 81.66%) 0.0000 -0.0006 0.3643 0.0641 0.0000 0.0000 0.0227 -0.2118 -0.0029 -0.0347 0.0000 0.0000 0.3846 0.5084 0.6405 31. (0.00004) RY*( 6) C 2 s( 50.42%)p 0.01( 0.35%)d 0.98( 49.23%) 32. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 1.54%)d63.82( 98.46%) 33. (0.00001) RY*( 8) C 2 s( 2.88%)p 1.60( 4.61%)d32.07( 92.50%) 34. (0.00001) RY*( 9) C 2 s( 48.53%)p 0.00( 0.13%)d 1.06( 51.34%) 35. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 56.73%)d 0.76( 43.27%) 36. (0.00332) RY*( 1) C 3 s( 0.45%)p99.99( 91.60%)d17.62( 7.95%) 0.0000 -0.0035 0.0654 0.0151 0.0000 0.0000 0.0145 0.8161 0.0123 0.4995 0.0000 0.0000 0.0814 0.1371 0.2326 37. (0.00119) RY*( 2) C 3 s( 17.01%)p 4.88( 82.92%)d 0.00( 0.07%) 0.0000 0.0043 0.4123 -0.0059 0.0000 0.0000 -0.0261 0.4494 0.0383 -0.7906 0.0000 0.0000 -0.0026 -0.0200 0.0178 38. (0.00029) RY*( 3) C 3 s( 0.00%)p 1.00( 90.25%)d 0.11( 9.75%) 0.0000 0.0000 0.0000 0.0000 0.0216 0.9498 0.0000 0.0000 0.0000 0.0000 -0.2953 0.1015 0.0000 0.0000 0.0000 39. (0.00005) RY*( 4) C 3 s( 26.15%)p 0.18( 4.61%)d 2.65( 69.24%) 40. (0.00000) RY*( 5) C 3 s( 73.07%)p 0.24( 17.54%)d 0.13( 9.39%) 41. (0.00000) RY*( 6) C 3 s( 0.00%)p 1.00( 8.83%)d10.33( 91.17%) 42. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 43. (0.00000) RY*( 8) C 3 s( 59.72%)p 0.01( 0.58%)d 0.66( 39.70%) 44. (0.00001) RY*( 9) C 3 s( 2.72%)p 0.62( 1.69%)d35.16( 95.60%) 45. (0.00001) RY*(10) C 3 s( 20.89%)p 0.06( 1.22%)d 3.73( 77.89%) 46. (0.00332) RY*( 1) C 4 s( 0.45%)p99.99( 91.60%)d17.62( 7.95%) 0.0000 -0.0035 0.0654 0.0151 0.0000 0.0000 -0.0145 -0.8161 0.0123 0.4995 0.0000 0.0000 -0.0814 0.1371 0.2326 47. (0.00119) RY*( 2) C 4 s( 17.01%)p 4.88( 82.92%)d 0.00( 0.07%) 0.0000 0.0043 0.4123 -0.0059 0.0000 0.0000 0.0261 -0.4494 0.0383 -0.7906 0.0000 0.0000 0.0026 -0.0200 0.0178 48. (0.00029) RY*( 3) C 4 s( 0.00%)p 1.00( 90.25%)d 0.11( 9.75%) 0.0000 0.0000 0.0000 0.0000 0.0216 0.9498 0.0000 0.0000 0.0000 0.0000 0.2953 0.1015 0.0000 0.0000 0.0000 49. (0.00005) RY*( 4) C 4 s( 26.15%)p 0.18( 4.61%)d 2.65( 69.24%) 50. (0.00000) RY*( 5) C 4 s( 73.07%)p 0.24( 17.54%)d 0.13( 9.39%) 51. (0.00000) RY*( 6) C 4 s( 0.00%)p 1.00( 8.83%)d10.33( 91.17%) 52. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 53. (0.00000) RY*( 8) C 4 s( 59.72%)p 0.01( 0.58%)d 0.66( 39.70%) 54. (0.00001) RY*( 9) C 4 s( 2.72%)p 0.62( 1.69%)d35.16( 95.60%) 55. (0.00001) RY*(10) C 4 s( 20.89%)p 0.06( 1.22%)d 3.73( 77.89%) 56. (0.00112) RY*( 1) H 5 s(100.00%) -0.0015 1.0000 57. (0.00112) RY*( 1) H 6 s(100.00%) -0.0015 1.0000 58. (0.00064) RY*( 1) H 7 s(100.00%) -0.0010 1.0000 59. (0.00082) RY*( 1) H 8 s(100.00%) -0.0019 1.0000 60. (0.00064) RY*( 1) H 9 s(100.00%) -0.0010 1.0000 61. (0.00082) RY*( 1) H 10 s(100.00%) -0.0019 1.0000 62. (0.02311) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0011 0.0000 0.0000 -0.8139 -0.0094 -0.0228 0.0208 0.0000 0.0000 0.0009 -0.0184 -0.0084 ( 50.00%) -0.7071* C 2 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0011 0.0000 0.0000 0.8139 0.0094 -0.0228 0.0208 0.0000 0.0000 -0.0009 -0.0184 -0.0084 63. (0.00988) BD*( 1) C 1 - C 3 ( 48.94%) 0.6996* C 1 s( 38.52%)p 1.60( 61.45%)d 0.00( 0.03%) 0.0001 -0.6203 0.0204 0.0007 0.0000 0.0000 -0.4588 -0.0330 0.6345 0.0158 0.0000 0.0000 0.0147 0.0059 -0.0097 ( 51.06%) -0.7145* C 3 s( 39.25%)p 1.55( 60.71%)d 0.00( 0.04%) -0.0001 -0.6262 0.0188 -0.0003 0.0000 0.0000 0.4777 0.0150 -0.6145 -0.0311 0.0000 0.0000 0.0166 0.0087 -0.0087 64. (0.06147) BD*( 2) C 1 - C 3 ( 49.84%) 0.7060* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0256 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0196 0.0000 0.0000 0.0000 ( 50.16%) -0.7082* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0296 0.0000 0.0000 0.0000 0.0000 0.0149 -0.0203 0.0000 0.0000 0.0000 65. (0.01369) BD*( 1) C 1 - H 5 ( 38.51%) 0.6206* C 1 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) 0.0004 -0.5278 -0.0197 0.0003 0.0000 0.0000 -0.3539 0.0035 -0.7713 0.0148 0.0000 0.0000 -0.0154 0.0049 -0.0188 ( 61.49%) -0.7842* H 5 s(100.00%) -1.0000 -0.0015 66. (0.00988) BD*( 1) C 2 - C 4 ( 48.94%) 0.6996* C 2 s( 38.52%)p 1.60( 61.45%)d 0.00( 0.03%) 0.0001 -0.6203 0.0204 0.0007 0.0000 0.0000 0.4588 0.0330 0.6345 0.0158 0.0000 0.0000 -0.0147 0.0059 -0.0097 ( 51.06%) -0.7145* C 4 s( 39.25%)p 1.55( 60.71%)d 0.00( 0.04%) -0.0001 -0.6262 0.0188 -0.0003 0.0000 0.0000 -0.4777 -0.0150 -0.6145 -0.0311 0.0000 0.0000 -0.0166 0.0087 -0.0087 67. (0.06147) BD*( 2) C 2 - C 4 ( 49.84%) 0.7060* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0256 0.0000 0.0000 0.0000 0.0000 0.0116 0.0196 0.0000 0.0000 0.0000 ( 50.16%) -0.7082* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0296 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0203 0.0000 0.0000 0.0000 68. (0.01369) BD*( 1) C 2 - H 6 ( 38.51%) 0.6206* C 2 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) 0.0004 -0.5278 -0.0197 0.0003 0.0000 0.0000 0.3539 -0.0035 -0.7713 0.0148 0.0000 0.0000 0.0154 0.0049 -0.0188 ( 61.49%) -0.7842* H 6 s(100.00%) -1.0000 -0.0015 69. (0.00625) BD*( 1) C 3 - H 7 ( 39.10%) 0.6253* C 3 s( 30.49%)p 2.28( 69.45%)d 0.00( 0.06%) 0.0003 -0.5521 -0.0069 0.0006 0.0000 0.0000 -0.8291 -0.0014 -0.0829 0.0156 0.0000 0.0000 -0.0058 0.0213 0.0102 ( 60.90%) -0.7804* H 7 s(100.00%) -1.0000 -0.0010 70. (0.01036) BD*( 1) C 3 - H 8 ( 39.50%) 0.6285* C 3 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0002 0.5499 0.0090 0.0003 0.0000 0.0000 -0.2882 0.0183 -0.7832 -0.0099 0.0000 0.0000 0.0143 -0.0044 0.0196 ( 60.50%) -0.7778* H 8 s(100.00%) 1.0000 0.0019 71. (0.00625) BD*( 1) C 4 - H 9 ( 39.10%) 0.6253* C 4 s( 30.49%)p 2.28( 69.45%)d 0.00( 0.06%) -0.0003 0.5521 0.0069 -0.0006 0.0000 0.0000 -0.8291 -0.0014 0.0829 -0.0156 0.0000 0.0000 -0.0058 -0.0213 -0.0102 ( 60.90%) -0.7804* H 9 s(100.00%) 1.0000 0.0010 72. (0.01036) BD*( 1) C 4 - H 10 ( 39.50%) 0.6285* C 4 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0002 0.5499 0.0090 0.0003 0.0000 0.0000 0.2882 -0.0183 -0.7832 -0.0099 0.0000 0.0000 -0.0143 -0.0044 0.0196 ( 60.50%) -0.7778* H 10 s(100.00%) 1.0000 0.0019 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 ======================================================================================== 3. BD ( 2) C 1 - C 3 142.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - C 4 142.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - H 7 83.9 90.0 85.4 90.0 1.5 -- -- -- 9. BD ( 1) C 3 - H 8 159.8 270.0 161.2 270.0 1.4 -- -- -- 10. BD ( 1) C 4 - H 9 83.9 270.0 85.4 270.0 1.5 -- -- -- 11. BD ( 1) C 4 - H 10 159.8 90.0 161.2 90.0 1.4 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 36. RY*( 1) C 3 1.27 1.77 0.042 1. BD ( 1) C 1 - C 2 / 37. RY*( 2) C 3 0.56 1.29 0.024 1. BD ( 1) C 1 - C 2 / 46. RY*( 1) C 4 1.27 1.77 0.042 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 4 0.56 1.29 0.024 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 1 - C 3 2.51 1.31 0.051 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 2 - C 4 2.51 1.31 0.051 1. BD ( 1) C 1 - C 2 / 69. BD*( 1) C 3 - H 7 2.06 1.13 0.043 1. BD ( 1) C 1 - C 2 / 71. BD*( 1) C 4 - H 9 2.06 1.13 0.043 2. BD ( 1) C 1 - C 3 / 26. RY*( 1) C 2 1.36 1.89 0.045 2. BD ( 1) C 1 - C 3 / 27. RY*( 2) C 2 0.87 1.50 0.032 2. BD ( 1) C 1 - C 3 / 62. BD*( 1) C 1 - C 2 2.50 1.22 0.050 2. BD ( 1) C 1 - C 3 / 65. BD*( 1) C 1 - H 5 1.50 1.20 0.038 2. BD ( 1) C 1 - C 3 / 68. BD*( 1) C 2 - H 6 0.95 1.20 0.030 2. BD ( 1) C 1 - C 3 / 69. BD*( 1) C 3 - H 7 0.95 1.21 0.030 2. BD ( 1) C 1 - C 3 / 70. BD*( 1) C 3 - H 8 0.89 1.21 0.029 3. BD ( 2) C 1 - C 3 / 28. RY*( 3) C 2 0.93 1.64 0.035 3. BD ( 2) C 1 - C 3 / 67. BD*( 2) C 2 - C 4 12.80 0.31 0.057 4. BD ( 1) C 1 - H 5 / 26. RY*( 1) C 2 1.07 1.67 0.038 4. BD ( 1) C 1 - H 5 / 36. RY*( 1) C 3 1.03 1.63 0.037 4. BD ( 1) C 1 - H 5 / 63. BD*( 1) C 1 - C 3 1.18 1.17 0.033 4. BD ( 1) C 1 - H 5 / 66. BD*( 1) C 2 - C 4 3.55 1.17 0.058 4. BD ( 1) C 1 - H 5 / 70. BD*( 1) C 3 - H 8 4.51 0.98 0.060 5. BD ( 1) C 2 - C 4 / 16. RY*( 1) C 1 1.36 1.89 0.045 5. BD ( 1) C 2 - C 4 / 17. RY*( 2) C 1 0.87 1.50 0.032 5. BD ( 1) C 2 - C 4 / 62. BD*( 1) C 1 - C 2 2.50 1.22 0.050 5. BD ( 1) C 2 - C 4 / 65. BD*( 1) C 1 - H 5 0.95 1.20 0.030 5. BD ( 1) C 2 - C 4 / 68. BD*( 1) C 2 - H 6 1.50 1.20 0.038 5. BD ( 1) C 2 - C 4 / 71. BD*( 1) C 4 - H 9 0.95 1.21 0.030 5. BD ( 1) C 2 - C 4 / 72. BD*( 1) C 4 - H 10 0.89 1.21 0.029 6. BD ( 2) C 2 - C 4 / 18. RY*( 3) C 1 0.93 1.64 0.035 6. BD ( 2) C 2 - C 4 / 64. BD*( 2) C 1 - C 3 12.80 0.31 0.057 7. BD ( 1) C 2 - H 6 / 16. RY*( 1) C 1 1.07 1.67 0.038 7. BD ( 1) C 2 - H 6 / 46. RY*( 1) C 4 1.03 1.63 0.037 7. BD ( 1) C 2 - H 6 / 63. BD*( 1) C 1 - C 3 3.55 1.17 0.058 7. BD ( 1) C 2 - H 6 / 66. BD*( 1) C 2 - C 4 1.18 1.17 0.033 7. BD ( 1) C 2 - H 6 / 72. BD*( 1) C 4 - H 10 4.51 0.98 0.060 8. BD ( 1) C 3 - H 7 / 16. RY*( 1) C 1 1.99 1.68 0.052 8. BD ( 1) C 3 - H 7 / 62. BD*( 1) C 1 - C 2 6.02 1.01 0.070 8. BD ( 1) C 3 - H 7 / 63. BD*( 1) C 1 - C 3 1.24 1.18 0.034 9. BD ( 1) C 3 - H 8 / 17. RY*( 2) C 1 2.30 1.28 0.049 9. BD ( 1) C 3 - H 8 / 63. BD*( 1) C 1 - C 3 1.08 1.18 0.032 9. BD ( 1) C 3 - H 8 / 65. BD*( 1) C 1 - H 5 4.42 0.99 0.059 10. BD ( 1) C 4 - H 9 / 26. RY*( 1) C 2 1.99 1.68 0.052 10. BD ( 1) C 4 - H 9 / 62. BD*( 1) C 1 - C 2 6.02 1.01 0.070 10. BD ( 1) C 4 - H 9 / 66. BD*( 1) C 2 - C 4 1.24 1.18 0.034 11. BD ( 1) C 4 - H 10 / 27. RY*( 2) C 2 2.30 1.28 0.049 11. BD ( 1) C 4 - H 10 / 66. BD*( 1) C 2 - C 4 1.08 1.18 0.032 11. BD ( 1) C 4 - H 10 / 68. BD*( 1) C 2 - H 6 4.42 0.99 0.059 12. CR ( 1) C 1 / 27. RY*( 2) C 2 1.07 10.82 0.096 12. CR ( 1) C 1 / 37. RY*( 2) C 3 2.59 10.70 0.149 12. CR ( 1) C 1 / 63. BD*( 1) C 1 - C 3 0.80 10.72 0.083 12. CR ( 1) C 1 / 66. BD*( 1) C 2 - C 4 0.79 10.72 0.082 12. CR ( 1) C 1 / 69. BD*( 1) C 3 - H 7 0.64 10.53 0.073 12. CR ( 1) C 1 / 70. BD*( 1) C 3 - H 8 0.76 10.53 0.080 13. CR ( 1) C 2 / 17. RY*( 2) C 1 1.07 10.82 0.096 13. CR ( 1) C 2 / 47. RY*( 2) C 4 2.59 10.70 0.149 13. CR ( 1) C 2 / 63. BD*( 1) C 1 - C 3 0.79 10.72 0.082 13. CR ( 1) C 2 / 66. BD*( 1) C 2 - C 4 0.80 10.72 0.083 13. CR ( 1) C 2 / 71. BD*( 1) C 4 - H 9 0.64 10.53 0.073 13. CR ( 1) C 2 / 72. BD*( 1) C 4 - H 10 0.76 10.53 0.080 14. CR ( 1) C 3 / 16. RY*( 1) C 1 0.65 11.21 0.076 14. CR ( 1) C 3 / 17. RY*( 2) C 1 2.66 10.81 0.151 14. CR ( 1) C 3 / 62. BD*( 1) C 1 - C 2 1.26 10.54 0.103 14. CR ( 1) C 3 / 63. BD*( 1) C 1 - C 3 0.89 10.71 0.087 14. CR ( 1) C 3 / 65. BD*( 1) C 1 - H 5 0.73 10.52 0.078 15. CR ( 1) C 4 / 26. RY*( 1) C 2 0.65 11.21 0.076 15. CR ( 1) C 4 / 27. RY*( 2) C 2 2.66 10.81 0.151 15. CR ( 1) C 4 / 62. BD*( 1) C 1 - C 2 1.26 10.54 0.103 15. CR ( 1) C 4 / 66. BD*( 1) C 2 - C 4 0.89 10.71 0.087 15. CR ( 1) C 4 / 68. BD*( 1) C 2 - H 6 0.73 10.52 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - C 2 1.98182 -0.64556 63(g),66(g),69(v),71(v) 36(v),46(v),37(v),47(v) 2. BD ( 1) C 1 - C 3 1.99017 -0.72900 62(g),65(g),26(v),69(g) 68(v),70(g),27(v) 3. BD ( 2) C 1 - C 3 1.93740 -0.26146 67(v),28(v) 4. BD ( 1) C 1 - H 5 1.97970 -0.50629 70(v),66(v),63(g),26(v) 36(v) 5. BD ( 1) C 2 - C 4 1.99017 -0.72900 62(g),68(g),16(v),71(g) 65(v),72(g),17(v) 6. BD ( 2) C 2 - C 4 1.93740 -0.26146 64(v),18(v) 7. BD ( 1) C 2 - H 6 1.97970 -0.50629 72(v),63(v),66(g),16(v) 46(v) 8. BD ( 1) C 3 - H 7 1.98601 -0.51558 62(v),16(v),63(g) 9. BD ( 1) C 3 - H 8 1.98667 -0.51697 65(v),17(v),63(g) 10. BD ( 1) C 4 - H 9 1.98601 -0.51558 62(v),26(v),66(g) 11. BD ( 1) C 4 - H 10 1.98667 -0.51697 68(v),27(v),66(g) 12. CR ( 1) C 1 1.99911 -10.04895 37(v),27(v),63(g),66(v) 70(v),69(v) 13. CR ( 1) C 2 1.99911 -10.04895 47(v),17(v),66(g),63(v) 72(v),71(v) 14. CR ( 1) C 3 1.99915 -10.04536 17(v),62(v),63(g),65(v) 16(v) 15. CR ( 1) C 4 1.99915 -10.04536 27(v),62(v),66(g),68(v) 26(v) 16. RY*( 1) C 1 0.00583 1.16247 17. RY*( 2) C 1 0.00315 0.76780 18. RY*( 3) C 1 0.00085 1.38188 19. RY*( 4) C 1 0.00022 1.36149 20. RY*( 5) C 1 0.00013 2.04926 21. RY*( 6) C 1 0.00004 3.38814 22. RY*( 7) C 1 0.00000 1.78193 23. RY*( 8) C 1 0.00001 2.10905 24. RY*( 9) C 1 0.00001 3.04598 25. RY*( 10) C 1 0.00000 1.19736 26. RY*( 1) C 2 0.00583 1.16247 27. RY*( 2) C 2 0.00315 0.76780 28. RY*( 3) C 2 0.00085 1.38188 29. RY*( 4) C 2 0.00022 1.36149 30. RY*( 5) C 2 0.00013 2.04926 31. RY*( 6) C 2 0.00004 3.38814 32. RY*( 7) C 2 0.00000 1.78193 33. RY*( 8) C 2 0.00001 2.10905 34. RY*( 9) C 2 0.00001 3.04598 35. RY*( 10) C 2 0.00000 1.19736 36. RY*( 1) C 3 0.00332 1.12168 37. RY*( 2) C 3 0.00119 0.64892 38. RY*( 3) C 3 0.00029 0.69543 39. RY*( 4) C 3 0.00005 2.26748 40. RY*( 5) C 3 0.00000 1.20552 41. RY*( 6) C 3 0.00000 1.67768 42. RY*( 7) C 3 0.00000 1.82395 43. RY*( 8) C 3 0.00000 3.34102 44. RY*( 9) C 3 0.00001 2.11060 45. RY*( 10) C 3 0.00001 2.56799 46. RY*( 1) C 4 0.00332 1.12168 47. RY*( 2) C 4 0.00119 0.64892 48. RY*( 3) C 4 0.00029 0.69543 49. RY*( 4) C 4 0.00005 2.26748 50. RY*( 5) C 4 0.00000 1.20552 51. RY*( 6) C 4 0.00000 1.67768 52. RY*( 7) C 4 0.00000 1.82395 53. RY*( 8) C 4 0.00000 3.34102 54. RY*( 9) C 4 0.00001 2.11060 55. RY*( 10) C 4 0.00001 2.56799 56. RY*( 1) H 5 0.00112 0.59223 57. RY*( 1) H 6 0.00112 0.59223 58. RY*( 1) H 7 0.00064 0.60529 59. RY*( 1) H 8 0.00082 0.64533 60. RY*( 1) H 9 0.00064 0.60529 61. RY*( 1) H 10 0.00082 0.64533 62. BD*( 1) C 1 - C 2 0.02311 0.49391 63. BD*( 1) C 1 - C 3 0.00988 0.66768 64. BD*( 2) C 1 - C 3 0.06147 0.05266 65. BD*( 1) C 1 - H 5 0.01369 0.47418 66. BD*( 1) C 2 - C 4 0.00988 0.66768 67. BD*( 2) C 2 - C 4 0.06147 0.05266 68. BD*( 1) C 2 - H 6 0.01369 0.47418 69. BD*( 1) C 3 - H 7 0.00625 0.48187 70. BD*( 1) C 3 - H 8 0.01036 0.47701 71. BD*( 1) C 4 - H 9 0.00625 0.48187 72. BD*( 1) C 4 - H 10 0.01036 0.47701 ------------------------------- Total Lewis 29.73825 ( 99.1275%) Valence non-Lewis 0.22642 ( 0.7547%) Rydberg non-Lewis 0.03533 ( 0.1178%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CH-LAPTOP-25|SP|RB3LYP|6-31G(d)|C4H6|JLM07|14-Dec-2009|0||# b 3lyp/6-31g(d) pop=(nbo,full) geom=connectivity||cis butadiene MO 631gd ||0,1|C,0,0.,0.73576236,0.56302863|C,0,0.,-0.73576236,0.56302863|C,0,0 .,1.54719224,-0.50316084|C,0,0.,-1.54719224,-0.50316084|H,0,0.,1.19327 839,1.55206706|H,0,0.,-1.19327839,1.55206706|H,0,0.,2.62696789,-0.3876 835|H,0,0.,1.1716413,-1.52359031|H,0,0.,-2.62696789,-0.3876835|H,0,0., -1.1716413,-1.52359031||Version=IA32W-G09RevA.02|State=1-A1|HF=-155.98 59495|RMSD=1.703e-009|Dipole=0.,0.,0.0335152|Quadrupole=-2.6290867,1.2 119997,1.417087,0.,0.,0.|PG=C02V [SGV(C4H6)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 09:21:14 2009.