Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\P roject\P(CH3)4-\hmr17_P(CH3)4_freq_631dp.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ----------- p(ch3)4 opt ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0.00001 0.00004 0.00019 C -0.60112 0.16572 -1.70588 H -1.07922 1.13983 -1.83942 H 0.23462 0.08024 -2.40555 H -1.32872 -0.62101 -1.92267 C 0.79093 -1.62181 0.20845 H 1.63712 -1.71435 -0.47765 H 1.15096 -1.73212 1.23489 H 0.07149 -2.41707 -0.00424 C -1.39798 0.14457 1.15085 H -1.04469 0.04605 2.18077 H -1.87983 1.11864 1.03113 H -2.12993 -0.64196 0.94861 C 1.20812 1.31151 0.34646 H 0.74025 2.29179 0.22227 H 1.57494 1.21894 1.37222 H 2.05315 1.23054 -0.34248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 15 0 0.000010 0.000042 0.000190 2 6 0 -0.601122 0.165716 -1.705876 3 1 0 -1.079215 1.139834 -1.839419 4 1 0 0.234619 0.080238 -2.405553 5 1 0 -1.328718 -0.621012 -1.922666 6 6 0 0.790933 -1.621813 0.208448 7 1 0 1.637116 -1.714353 -0.477652 8 1 0 1.150956 -1.732117 1.234894 9 1 0 0.071492 -2.417072 -0.004240 10 6 0 -1.397981 0.144566 1.150846 11 1 0 -1.044692 0.046045 2.180772 12 1 0 -1.879827 1.118641 1.031126 13 1 0 -2.129934 -0.641963 0.948614 14 6 0 1.208122 1.311509 0.346459 15 1 0 0.740252 2.291792 0.222265 16 1 0 1.574938 1.218940 1.372223 17 1 0 2.053150 1.230540 -0.342483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816444 0.000000 3 H 2.418267 1.093303 0.000000 4 H 2.418486 1.093306 1.780284 0.000000 5 H 2.418388 1.093314 1.780382 1.780156 0.000000 6 C 1.816410 2.966094 3.913810 3.168511 3.167991 7 H 2.418181 3.170631 4.168842 2.984017 3.475576 8 H 2.418583 3.914036 4.761635 4.168592 4.165756 9 H 2.418175 3.165244 4.164563 3.468353 2.977714 10 C 1.816391 2.965854 3.167626 3.913757 3.168183 11 H 2.418358 3.913708 4.166474 4.761532 4.166994 12 H 2.418239 3.167701 2.980177 4.166524 3.472031 13 H 2.418334 3.167953 3.471590 4.166908 2.981046 14 C 1.816420 2.966190 3.168508 3.168171 3.913965 15 H 2.418552 3.168156 2.981276 3.471608 4.167228 16 H 2.418385 3.913976 4.167185 4.167096 4.761611 17 H 2.418043 3.168257 3.472860 2.981025 4.166804 6 7 8 9 10 6 C 0.000000 7 H 1.093308 0.000000 8 H 1.093332 1.780304 0.000000 9 H 1.093283 1.780200 1.780410 0.000000 10 C 2.966404 3.914000 3.166399 3.171051 0.000000 11 H 3.168806 4.166331 2.979499 3.476649 1.093283 12 H 3.914058 4.761424 4.165812 4.169040 1.093312 13 H 3.168504 4.168323 3.469097 2.984161 1.093289 14 C 2.966053 3.165286 3.171158 3.913724 2.966575 15 H 3.913958 4.164546 4.169645 4.761507 3.169366 16 H 3.168424 3.468445 2.984520 4.168403 3.168838 17 H 3.167433 2.977205 3.475544 4.164907 3.914036 11 12 13 14 15 11 H 0.000000 12 H 1.780337 0.000000 13 H 1.780258 1.780193 0.000000 14 C 3.168797 3.168816 3.914238 0.000000 15 H 3.473493 2.982508 4.168029 1.093289 0.000000 16 H 2.981928 3.473011 4.167551 1.093305 1.780482 17 H 4.167310 4.167449 4.761448 1.093284 1.780140 16 17 16 H 0.000000 17 H 1.780179 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000010 -0.000042 -0.000190 2 6 0 -0.601141 -0.165645 1.705876 3 1 0 -1.079349 -1.139707 1.839419 4 1 0 0.234610 -0.080265 2.405553 5 1 0 -1.328645 0.621169 1.922666 6 6 0 0.791124 1.621720 -0.208448 7 1 0 1.637318 1.714160 0.477652 8 1 0 1.151160 1.731982 -1.234894 9 1 0 0.071777 2.417064 0.004240 10 6 0 -1.397998 -0.144401 -1.150846 11 1 0 -1.044697 -0.045922 -2.180772 12 1 0 -1.879959 -1.118419 -1.031126 13 1 0 -2.129858 0.642214 -0.948614 14 6 0 1.207968 -1.311651 -0.346459 15 1 0 0.739982 -2.291879 -0.222265 16 1 0 1.574794 -1.219125 -1.372223 17 1 0 2.053005 -1.230782 0.342483 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095136 3.3087384 3.3084939 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6766009249 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=48791934. 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) = -500.827005983 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10544899D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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 canonical form, NReq=48718467. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.02D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.46D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.08D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.79D-06 5.06D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.13D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.65D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.54D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89087 -0.89085 -0.89083 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60228 -0.60225 -0.57878 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53929 -0.53928 -0.53927 Alpha virt. eigenvalues -- -0.11009 -0.11005 -0.10999 -0.10154 -0.05101 Alpha virt. eigenvalues -- -0.04129 -0.04127 -0.03826 -0.03824 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00638 0.00639 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02559 0.19720 0.19723 0.19725 0.24759 Alpha virt. eigenvalues -- 0.24762 0.29675 0.43575 0.43578 0.43583 Alpha virt. eigenvalues -- 0.46730 0.46741 0.46742 0.47403 0.56964 Alpha virt. eigenvalues -- 0.56967 0.57675 0.57694 0.57700 0.68541 Alpha virt. eigenvalues -- 0.68546 0.68553 0.69735 0.69736 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71616 0.71618 0.71623 0.74109 Alpha virt. eigenvalues -- 0.74110 0.81611 0.81615 0.81616 1.09554 Alpha virt. eigenvalues -- 1.09573 1.09580 1.22822 1.22826 1.22828 Alpha virt. eigenvalues -- 1.23841 1.30723 1.30725 1.50556 1.50583 Alpha virt. eigenvalues -- 1.50593 1.75109 1.85229 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87429 1.87432 1.88003 1.88004 Alpha virt. eigenvalues -- 1.88007 1.93268 1.93270 1.93274 1.96535 Alpha virt. eigenvalues -- 1.96536 1.96538 2.14676 2.14682 2.14687 Alpha virt. eigenvalues -- 2.19101 2.19108 2.19115 2.19407 2.19411 Alpha virt. eigenvalues -- 2.41962 2.47502 2.47506 2.47508 2.61134 Alpha virt. eigenvalues -- 2.61136 2.65357 2.65366 2.65373 2.67380 Alpha virt. eigenvalues -- 2.67387 2.67391 2.95825 3.00651 3.00654 Alpha virt. eigenvalues -- 3.00655 3.22455 3.22456 3.22462 3.24330 Alpha virt. eigenvalues -- 3.24334 3.25153 3.25155 3.25161 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27338 4.27344 4.27346 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 1 1 P 1S 0.99624 0.00000 -0.00001 -0.00001 -0.00001 2 2S 0.01418 -0.00003 -0.00012 -0.00021 -0.00023 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 -0.00010 -0.00041 -0.00069 -0.00076 7 3PX 0.00000 0.00042 -0.00018 0.00018 -0.00012 8 3PY 0.00000 -0.00026 -0.00034 0.00026 -0.00002 9 3PZ 0.00000 0.00008 -0.00026 -0.00024 0.00035 10 4S 0.00415 0.00143 0.00589 0.00989 0.01080 11 4PX 0.00000 0.00220 -0.00095 0.00092 -0.00062 12 4PY 0.00000 -0.00138 -0.00179 0.00137 -0.00009 13 4PZ 0.00000 0.00044 -0.00138 -0.00124 0.00183 14 5XX 0.00945 -0.00002 -0.00006 -0.00014 -0.00016 15 5YY 0.00946 0.00000 -0.00010 -0.00011 -0.00017 16 5ZZ 0.00946 -0.00004 -0.00008 -0.00017 -0.00012 17 5XY 0.00000 -0.00003 -0.00002 0.00002 0.00000 18 5XZ 0.00000 -0.00003 0.00002 0.00001 -0.00002 19 5YZ 0.00000 0.00001 0.00001 0.00000 -0.00001 20 2 C 1S 0.00000 -0.01712 -0.08143 -0.20944 0.96702 21 2S 0.00007 -0.00084 -0.00401 -0.01039 0.04895 22 2PX 0.00003 -0.00004 0.00001 -0.00005 0.00013 23 2PY 0.00001 0.00003 0.00003 -0.00003 0.00004 24 2PZ -0.00008 0.00000 0.00006 0.00010 -0.00038 25 3S 0.00069 0.00010 0.00058 0.00211 -0.01640 26 3PX -0.00002 0.00012 -0.00028 -0.00025 -0.00077 27 3PY -0.00001 -0.00012 -0.00020 0.00002 -0.00021 28 3PZ 0.00007 0.00018 0.00047 0.00081 0.00218 29 4XX 0.00000 0.00013 0.00076 0.00190 -0.00870 30 4YY 0.00002 0.00016 0.00075 0.00190 -0.00866 31 4ZZ -0.00016 0.00017 0.00070 0.00188 -0.00902 32 4XY -0.00001 0.00001 0.00001 -0.00001 -0.00001 33 4XZ 0.00007 0.00004 -0.00001 0.00002 0.00015 34 4YZ 0.00002 -0.00003 -0.00003 0.00003 0.00004 35 3 H 1S -0.00007 0.00001 0.00006 0.00006 -0.00008 36 2S -0.00033 -0.00019 -0.00092 -0.00052 0.00170 37 3PX -0.00002 -0.00004 -0.00002 0.00002 -0.00009 38 3PY -0.00003 0.00001 -0.00002 0.00004 -0.00021 39 3PZ 0.00002 0.00000 0.00007 -0.00001 -0.00001 40 4 H 1S -0.00007 0.00003 0.00002 0.00008 -0.00008 41 2S -0.00033 -0.00057 -0.00004 -0.00096 0.00167 42 3PX 0.00002 -0.00001 -0.00001 -0.00003 0.00020 43 3PY 0.00000 0.00002 0.00002 -0.00002 0.00002 44 3PZ 0.00004 0.00007 -0.00004 0.00002 0.00012 45 5 H 1S -0.00007 -0.00002 0.00003 0.00008 -0.00008 46 2S -0.00033 0.00048 -0.00024 -0.00099 0.00167 47 3PX -0.00002 0.00003 0.00003 -0.00001 -0.00015 48 3PY 0.00002 -0.00002 0.00001 -0.00003 0.00018 49 3PZ 0.00002 -0.00007 0.00000 0.00003 0.00001 50 6 C 1S 0.00000 -0.05922 -0.41950 0.88449 0.15523 51 2S 0.00007 -0.00296 -0.02105 0.04477 0.00801 52 2PX -0.00004 -0.00003 0.00009 -0.00016 -0.00001 53 2PY -0.00008 0.00005 0.00018 -0.00032 -0.00005 54 2PZ 0.00001 -0.00001 0.00001 0.00006 -0.00003 55 3S 0.00069 0.00076 0.00586 -0.01500 -0.00371 56 3PX 0.00003 0.00022 0.00006 0.00094 0.00057 57 3PY 0.00006 -0.00001 0.00013 0.00188 0.00126 58 3PZ -0.00001 0.00001 -0.00014 -0.00033 -0.00002 59 4XX -0.00001 0.00057 0.00379 -0.00798 -0.00140 60 4YY -0.00014 0.00050 0.00383 -0.00822 -0.00148 61 4ZZ 0.00002 0.00053 0.00379 -0.00791 -0.00138 62 4XY -0.00009 0.00004 0.00003 -0.00017 -0.00007 63 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00003 64 4YZ 0.00002 0.00001 -0.00004 0.00003 0.00005 65 7 H 1S -0.00007 0.00004 0.00007 -0.00008 0.00004 66 2S -0.00033 -0.00066 -0.00085 0.00167 -0.00029 67 3PX 0.00003 0.00002 -0.00009 0.00014 0.00007 68 3PY 0.00002 0.00006 0.00000 -0.00003 0.00002 69 3PZ 0.00002 0.00001 -0.00005 0.00015 0.00002 70 8 H 1S -0.00007 0.00002 0.00010 -0.00006 0.00000 71 2S -0.00033 -0.00026 -0.00148 0.00129 0.00036 72 3PX 0.00002 -0.00003 0.00001 0.00007 -0.00001 73 3PY 0.00002 0.00002 0.00005 0.00001 -0.00004 74 3PZ -0.00003 0.00000 0.00006 -0.00022 -0.00003 75 9 H 1S -0.00007 -0.00002 0.00008 -0.00008 0.00004 76 2S -0.00033 0.00038 -0.00105 0.00164 -0.00029 77 3PX -0.00001 0.00000 0.00008 -0.00016 -0.00004 78 3PY 0.00004 -0.00008 -0.00005 0.00011 0.00007 79 3PZ 0.00000 -0.00001 0.00000 0.00006 -0.00001 80 10 C 1S 0.00000 -0.56123 0.75335 0.29901 0.11830 81 2S 0.00007 -0.02828 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-0.00006 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00027 0.00000 0.00000 0.00001 0.00000 136 137 138 139 136 2S 0.09549 137 3PX 0.00000 0.00038 138 3PY 0.00000 0.00000 0.00016 139 3PZ 0.00000 0.00000 0.00000 0.00027 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21063 7 3PX 0.79626 8 3PY 0.79623 9 3PZ 0.79622 10 4S 0.14937 11 4PX 0.13207 12 4PY 0.13204 13 4PZ 0.13208 14 5XX 0.00677 15 5YY 0.01950 16 5ZZ 0.02086 17 5XY 0.05292 18 5XZ 0.05019 19 5YZ 0.02465 20 2 C 1S 1.99197 21 2S 0.68069 22 2PX 0.72954 23 2PY 0.73770 24 2PZ 0.66739 25 3S 0.69087 26 3PX 0.36210 27 3PY 0.37144 28 3PZ 0.29076 29 4XX -0.01044 30 4YY -0.00827 31 4ZZ -0.00586 32 4XY 0.00685 33 4XZ 0.00549 34 4YZ 0.00077 35 3 H 1S 0.51537 36 2S 0.27860 37 3PX 0.00342 38 3PY 0.00667 39 3PZ 0.00274 40 4 H 1S 0.51537 41 2S 0.27861 42 3PX 0.00537 43 3PY 0.00227 44 3PZ 0.00519 45 5 H 1S 0.51537 46 2S 0.27861 47 3PX 0.00485 48 3PY 0.00506 49 3PZ 0.00291 50 6 C 1S 1.99197 51 2S 0.68069 52 2PX 0.72312 53 2PY 0.67421 54 2PZ 0.73732 55 3S 0.69087 56 3PX 0.35464 57 3PY 0.29861 58 3PZ 0.37104 59 4XX -0.01029 60 4YY -0.00644 61 4ZZ -0.00802 62 4XY 0.00615 63 4XZ 0.00622 64 4YZ 0.00091 65 7 H 1S 0.51537 66 2S 0.27860 67 3PX 0.00581 68 3PY 0.00264 69 3PZ 0.00438 70 8 H 1S 0.51535 71 2S 0.27860 72 3PX 0.00299 73 3PY 0.00266 74 3PZ 0.00717 75 9 H 1S 0.51538 76 2S 0.27859 77 3PX 0.00455 78 3PY 0.00584 79 3PZ 0.00244 80 10 C 1S 1.99197 81 2S 0.68069 82 2PX 0.69070 83 2PY 0.73787 84 2PZ 0.70610 85 3S 0.69087 86 3PX 0.31753 87 3PY 0.37164 88 3PZ 0.33517 89 4XX -0.00939 90 4YY -0.00828 91 4ZZ -0.00738 92 4XY 0.00620 93 4XZ 0.00596 94 4YZ 0.00142 95 11 H 1S 0.51538 96 2S 0.27857 97 3PX 0.00291 98 3PY 0.00228 99 3PZ 0.00763 100 12 H 1S 0.51536 101 2S 0.27858 102 3PX 0.00374 103 3PY 0.00666 104 3PZ 0.00243 105 13 H 1S 0.51536 106 2S 0.27857 107 3PX 0.00524 108 3PY 0.00507 109 3PZ 0.00252 110 14 C 1S 1.99197 111 2S 0.68070 112 2PX 0.70275 113 2PY 0.69644 114 2PZ 0.73547 115 3S 0.69085 116 3PX 0.33136 117 3PY 0.32406 118 3PZ 0.36885 119 4XX -0.00980 120 4YY -0.00731 121 4ZZ -0.00801 122 4XY 0.00646 123 4XZ 0.00592 124 4YZ 0.00127 125 15 H 1S 0.51537 126 2S 0.27858 127 3PX 0.00327 128 3PY 0.00725 129 3PZ 0.00231 130 16 H 1S 0.51536 131 2S 0.27858 132 3PX 0.00316 133 3PY 0.00245 134 3PZ 0.00721 135 17 H 1S 0.51539 136 2S 0.27859 137 3PX 0.00600 138 3PY 0.00245 139 3PZ 0.00438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150664 0.345276 -0.021444 -0.021429 -0.021430 0.345262 2 C 0.345276 5.135764 0.377519 0.377511 0.377510 -0.032262 3 H -0.021444 0.377519 0.484071 -0.016359 -0.016353 0.001668 4 H -0.021429 0.377511 -0.016359 0.484082 -0.016375 -0.001788 5 H -0.021430 0.377510 -0.016353 -0.016375 0.484082 -0.001800 6 C 0.345262 -0.032262 0.001668 -0.001788 -0.001800 5.135763 7 H -0.021433 -0.001780 0.000005 0.000779 -0.000136 0.377504 8 H -0.021434 0.001668 -0.000029 0.000006 0.000006 0.377525 9 H -0.021434 -0.001813 0.000006 -0.000139 0.000792 0.377513 10 C 0.345295 -0.032283 -0.001799 0.001669 -0.001795 -0.032264 11 H -0.021443 0.001669 0.000006 -0.000029 0.000006 -0.001796 12 H -0.021436 -0.001794 0.000787 0.000006 -0.000138 0.001668 13 H -0.021422 -0.001796 -0.000138 0.000006 0.000785 -0.001790 14 C 0.345276 -0.032260 -0.001791 -0.001796 0.001668 -0.032277 15 H -0.021438 -0.001795 0.000786 -0.000138 0.000006 0.001668 16 H -0.021449 0.001668 0.000006 0.000006 -0.000029 -0.001786 17 H -0.021427 -0.001797 -0.000137 0.000785 0.000006 -0.001806 7 8 9 10 11 12 1 P -0.021433 -0.021434 -0.021434 0.345295 -0.021443 -0.021436 2 C -0.001780 0.001668 -0.001813 -0.032283 0.001669 -0.001794 3 H 0.000005 -0.000029 0.000006 -0.001799 0.000006 0.000787 4 H 0.000779 0.000006 -0.000139 0.001669 -0.000029 0.000006 5 H -0.000136 0.000006 0.000792 -0.001795 0.000006 -0.000138 6 C 0.377504 0.377525 0.377513 -0.032264 -0.001796 0.001668 7 H 0.484087 -0.016360 -0.016370 0.001668 0.000006 -0.000029 8 H -0.016360 0.484016 -0.016348 -0.001806 0.000790 0.000006 9 H -0.016370 -0.016348 0.484073 -0.001779 -0.000136 0.000005 10 C 0.001668 -0.001806 -0.001779 5.135766 0.377518 0.377499 11 H 0.000006 0.000790 -0.000136 0.377518 0.484037 -0.016351 12 H -0.000029 0.000006 0.000005 0.377499 -0.016351 0.484055 13 H 0.000006 -0.000139 0.000779 0.377518 -0.016358 -0.016366 14 C -0.001814 -0.001775 0.001669 -0.032233 -0.001794 -0.001797 15 H 0.000006 0.000005 -0.000029 -0.001790 -0.000137 0.000782 16 H -0.000139 0.000779 0.000006 -0.001795 0.000784 -0.000137 17 H 0.000793 -0.000136 0.000006 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021422 0.345276 -0.021438 -0.021449 -0.021427 2 C -0.001796 -0.032260 -0.001795 0.001668 -0.001797 3 H -0.000138 -0.001791 0.000786 0.000006 -0.000137 4 H 0.000006 -0.001796 -0.000138 0.000006 0.000785 5 H 0.000785 0.001668 0.000006 -0.000029 0.000006 6 C -0.001790 -0.032277 0.001668 -0.001786 -0.001806 7 H 0.000006 -0.001814 0.000006 -0.000139 0.000793 8 H -0.000139 -0.001775 0.000005 0.000779 -0.000136 9 H 0.000779 0.001669 -0.000029 0.000006 0.000006 10 C 0.377518 -0.032233 -0.001790 -0.001795 0.001668 11 H -0.016358 -0.001794 -0.000137 0.000784 0.000006 12 H -0.016366 -0.001797 0.000782 -0.000137 0.000006 13 H 0.484026 0.001667 0.000006 0.000006 -0.000029 14 C 0.001667 5.135689 0.377528 0.377525 0.377491 15 H 0.000006 0.377528 0.484026 -0.016338 -0.016374 16 H 0.000006 0.377525 -0.016338 0.484030 -0.016370 17 H -0.000029 0.377491 -0.016374 -0.016370 0.484117 Mulliken charges: 1 1 P 0.725444 2 C -0.511003 3 H 0.193197 4 H 0.193204 5 H 0.193196 6 C -0.511002 7 H 0.193208 8 H 0.193227 9 H 0.193199 10 C -0.511056 11 H 0.193224 12 H 0.193236 13 H 0.193242 14 C -0.510976 15 H 0.193226 16 H 0.193235 17 H 0.193199 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725444 2 C 0.068595 6 C 0.068631 10 C 0.068645 14 C 0.068684 APT charges: 1 1 P 1.252762 2 C -0.269601 3 H 0.068808 4 H 0.068847 5 H 0.068769 6 C -0.269596 7 H 0.068807 8 H 0.068860 9 H 0.068812 10 C -0.269684 11 H 0.068780 12 H 0.068830 13 H 0.068882 14 C -0.269729 15 H 0.068864 16 H 0.068865 17 H 0.068726 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252762 2 C -0.063177 6 C -0.063118 10 C -0.063192 14 C -0.063274 Electronic spatial extent (au): = 603.1237 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2616 YY= -31.2648 ZZ= -31.2659 XY= -0.0003 XZ= -0.0003 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0025 YY= -0.0007 ZZ= -0.0018 XY= -0.0003 XZ= -0.0003 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2909 YYY= 0.8571 ZZZ= 1.4444 XYY= 1.7704 XXY= -0.5372 XXZ= -0.9726 XZZ= -1.4791 YZZ= -0.3210 YYZ= -0.4762 XYZ= 0.0892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.9155 YYYY= -234.5118 ZZZZ= -233.5798 XXXY= -2.6221 XXXZ= 5.0553 YYYX= 1.6002 YYYZ= -0.2609 ZZZX= -2.2266 ZZZY= -1.3960 XXYY= -75.9653 XXZZ= -76.8626 YYZZ= -85.1588 XXYZ= 1.6536 YYXZ= -2.8321 ZZXY= 1.0185 N-N= 2.626766009249D+02 E-N=-1.693570182479D+03 KE= 4.978539752769D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342847 106.043707 2 O -10.376124 15.881648 3 O -10.376122 15.881753 4 O -10.376118 15.881957 5 O -10.376108 15.882018 6 O -6.808263 15.682456 7 O -4.969806 14.704875 8 O -4.969805 14.704873 9 O -4.969805 14.704866 10 O -0.992740 1.499383 11 O -0.890873 1.374138 12 O -0.890848 1.374179 13 O -0.890831 1.374178 14 O -0.732996 1.627695 15 O -0.633754 1.029732 16 O -0.633749 1.029676 17 O -0.633735 1.029724 18 O -0.602275 0.965615 19 O -0.602252 0.965667 20 O -0.578780 1.048125 21 O -0.578760 1.048127 22 O -0.578750 1.048140 23 O -0.539292 1.381432 24 O -0.539276 1.381509 25 O -0.539266 1.381516 26 V -0.110087 1.504239 27 V -0.110046 1.504243 28 V -0.109993 1.504074 29 V -0.101536 0.893026 30 V -0.051006 2.726437 31 V -0.041293 0.829298 32 V -0.041267 0.829348 33 V -0.038258 0.863041 34 V -0.038235 0.863022 35 V -0.038223 0.862908 36 V 0.006350 1.143541 37 V 0.006379 1.143457 38 V 0.006386 1.143682 39 V 0.025558 1.012233 40 V 0.025561 1.012215 41 V 0.025587 1.012271 42 V 0.197201 1.952155 43 V 0.197230 1.952037 44 V 0.197247 1.951988 45 V 0.247589 1.735037 46 V 0.247620 1.735089 47 V 0.296751 1.650506 48 V 0.435745 1.924908 49 V 0.435776 1.924705 50 V 0.435828 1.925594 51 V 0.467304 1.877908 52 V 0.467412 1.878781 53 V 0.467423 1.878827 54 V 0.474027 1.859442 55 V 0.569644 1.890769 56 V 0.569669 1.890860 57 V 0.576745 1.779467 58 V 0.576939 1.779543 59 V 0.576998 1.779784 60 V 0.685412 2.264684 61 V 0.685463 2.264701 62 V 0.685527 2.265516 63 V 0.697345 2.477516 64 V 0.697359 2.477537 65 V 0.697405 2.477462 66 V 0.711058 2.552058 67 V 0.716158 2.657966 68 V 0.716184 2.658062 69 V 0.716227 2.657503 70 V 0.741087 2.422172 71 V 0.741097 2.422207 72 V 0.816108 2.752714 73 V 0.816152 2.752651 74 V 0.816165 2.752652 75 V 1.095537 2.254479 76 V 1.095726 2.254720 77 V 1.095804 2.254828 78 V 1.228225 2.454496 79 V 1.228263 2.454559 80 V 1.228278 2.454581 81 V 1.238414 2.314784 82 V 1.307229 2.554019 83 V 1.307249 2.554047 84 V 1.505559 2.729074 85 V 1.505828 2.729389 86 V 1.505933 2.729505 87 V 1.751090 3.728089 88 V 1.852289 2.841605 89 V 1.852307 2.841527 90 V 1.852322 2.841510 91 V 1.853286 2.835611 92 V 1.874293 3.113377 93 V 1.874317 3.113384 94 V 1.880029 3.197077 95 V 1.880045 3.197136 96 V 1.880072 3.197202 97 V 1.932679 3.277087 98 V 1.932696 3.277237 99 V 1.932738 3.277290 100 V 1.965352 3.591600 101 V 1.965363 3.591612 102 V 1.965379 3.591666 103 V 2.146760 3.208538 104 V 2.146824 3.208607 105 V 2.146874 3.208710 106 V 2.191010 3.327786 107 V 2.191081 3.327980 108 V 2.191152 3.328085 109 V 2.194070 3.379181 110 V 2.194114 3.379256 111 V 2.419619 3.507121 112 V 2.475023 3.540372 113 V 2.475060 3.540441 114 V 2.475079 3.540433 115 V 2.611338 3.783924 116 V 2.611357 3.783942 117 V 2.653569 3.780483 118 V 2.653658 3.780586 119 V 2.653733 3.780685 120 V 2.673805 3.825265 121 V 2.673867 3.825376 122 V 2.673909 3.825435 123 V 2.958255 5.191259 124 V 3.006506 4.925743 125 V 3.006537 4.925760 126 V 3.006550 4.925779 127 V 3.224546 5.073234 128 V 3.224562 5.073242 129 V 3.224624 5.073246 130 V 3.243305 5.076064 131 V 3.243336 5.076146 132 V 3.251525 5.055219 133 V 3.251552 5.055218 134 V 3.251610 5.055262 135 V 3.349720 10.516608 136 V 4.262498 9.986740 137 V 4.273381 10.005034 138 V 4.273440 10.005162 139 V 4.273457 10.005185 Total kinetic energy from orbitals= 4.978539752769D+02 Exact polarizability: 60.526 -0.001 60.517 -0.001 -0.001 60.516 Approx polarizability: 83.301 -0.001 83.290 -0.002 -0.002 83.288 ******************************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: p(ch3)4 opt Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49165 2 P 1 S Cor( 2S) 1.99865 -7.46652 3 P 1 S Val( 3S) 1.03689 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50115 5 P 1 S Ryd( 5S) 0.00000 3.25254 6 P 1 px Cor( 2p) 1.99983 -4.96018 7 P 1 px Val( 3p) 0.75040 -0.24738 8 P 1 px Ryd( 4p) 0.00056 0.22896 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75040 -0.24742 11 P 1 py Ryd( 4p) 0.00056 0.22893 12 P 1 pz Cor( 2p) 1.99983 -4.96018 13 P 1 pz Val( 3p) 0.75043 -0.24746 14 P 1 pz Ryd( 4p) 0.00056 0.22886 15 P 1 dxy Ryd( 3d) 0.01044 0.84868 16 P 1 dxz Ryd( 3d) 0.00992 0.83151 17 P 1 dyz Ryd( 3d) 0.00509 0.67138 18 P 1 dx2y2 Ryd( 3d) 0.00729 0.74444 19 P 1 dz2 Ryd( 3d) 0.01022 0.84155 20 C 2 S Cor( 1S) 1.99942 -10.25526 21 C 2 S Val( 2S) 1.20599 -0.52900 22 C 2 S Ryd( 3S) 0.00142 1.00834 23 C 2 S Ryd( 4S) 0.00001 4.10823 24 C 2 px Val( 2p) 1.30582 -0.30722 25 C 2 px Ryd( 3p) 0.00106 0.49890 26 C 2 py Val( 2p) 1.31662 -0.30276 27 C 2 py Ryd( 3p) 0.00089 0.50300 28 C 2 pz Val( 2p) 1.22353 -0.34116 29 C 2 pz Ryd( 3p) 0.00243 0.46812 30 C 2 dxy Ryd( 3d) 0.00072 2.28107 31 C 2 dxz Ryd( 3d) 0.00067 2.10764 32 C 2 dyz Ryd( 3d) 0.00008 1.78064 33 C 2 dx2y2 Ryd( 3d) 0.00050 2.02521 34 C 2 dz2 Ryd( 3d) 0.00103 2.03279 35 H 3 S Val( 1S) 0.70116 -0.07625 36 H 3 S Ryd( 2S) 0.00056 0.49631 37 H 3 px Ryd( 2p) 0.00011 2.27294 38 H 3 py Ryd( 2p) 0.00027 2.69442 39 H 3 pz Ryd( 2p) 0.00010 2.12848 40 H 4 S Val( 1S) 0.70113 -0.07623 41 H 4 S Ryd( 2S) 0.00056 0.49625 42 H 4 px Ryd( 2p) 0.00021 2.54055 43 H 4 py Ryd( 2p) 0.00005 2.14433 44 H 4 pz Ryd( 2p) 0.00023 2.41098 45 H 5 S Val( 1S) 0.70115 -0.07626 46 H 5 S Ryd( 2S) 0.00056 0.49633 47 H 5 px Ryd( 2p) 0.00018 2.44933 48 H 5 py Ryd( 2p) 0.00019 2.49992 49 H 5 pz Ryd( 2p) 0.00011 2.14656 50 C 6 S Cor( 1S) 1.99942 -10.25527 51 C 6 S Val( 2S) 1.20599 -0.52901 52 C 6 S Ryd( 3S) 0.00142 1.00830 53 C 6 S Ryd( 4S) 0.00001 4.10823 54 C 6 px Val( 2p) 1.29729 -0.31074 55 C 6 px Ryd( 3p) 0.00121 0.49572 56 C 6 py Val( 2p) 1.23255 -0.33744 57 C 6 py Ryd( 3p) 0.00228 0.47144 58 C 6 pz Val( 2p) 1.31614 -0.30299 59 C 6 pz Ryd( 3p) 0.00089 0.50279 60 C 6 dxy Ryd( 3d) 0.00089 2.11411 61 C 6 dxz Ryd( 3d) 0.00065 2.22859 62 C 6 dyz Ryd( 3d) 0.00012 1.78691 63 C 6 dx2y2 Ryd( 3d) 0.00048 1.89950 64 C 6 dz2 Ryd( 3d) 0.00087 2.19821 65 H 7 S Val( 1S) 0.70115 -0.07627 66 H 7 S Ryd( 2S) 0.00056 0.49633 67 H 7 px Ryd( 2p) 0.00023 2.55782 68 H 7 py Ryd( 2p) 0.00009 2.12474 69 H 7 pz Ryd( 2p) 0.00015 2.41326 70 H 8 S Val( 1S) 0.70112 -0.07625 71 H 8 S Ryd( 2S) 0.00056 0.49626 72 H 8 px Ryd( 2p) 0.00009 2.21296 73 H 8 py Ryd( 2p) 0.00010 2.12700 74 H 8 pz Ryd( 2p) 0.00029 2.75571 75 H 9 S Val( 1S) 0.70115 -0.07625 76 H 9 S Ryd( 2S) 0.00056 0.49632 77 H 9 px Ryd( 2p) 0.00017 2.43230 78 H 9 py Ryd( 2p) 0.00026 2.49749 79 H 9 pz Ryd( 2p) 0.00006 2.16608 80 C 10 S Cor( 1S) 1.99942 -10.25527 81 C 10 S Val( 2S) 1.20599 -0.52901 82 C 10 S Ryd( 3S) 0.00142 1.00828 83 C 10 S Ryd( 4S) 0.00001 4.10824 84 C 10 px Val( 2p) 1.25440 -0.32845 85 C 10 px Ryd( 3p) 0.00192 0.47968 86 C 10 py Val( 2p) 1.31685 -0.30270 87 C 10 py Ryd( 3p) 0.00088 0.50294 88 C 10 pz Val( 2p) 1.27477 -0.32004 89 C 10 pz Ryd( 3p) 0.00158 0.48727 90 C 10 dxy Ryd( 3d) 0.00055 2.23946 91 C 10 dxz Ryd( 3d) 0.00113 2.01930 92 C 10 dyz Ryd( 3d) 0.00024 1.82358 93 C 10 dx2y2 Ryd( 3d) 0.00060 1.93382 94 C 10 dz2 Ryd( 3d) 0.00048 2.21123 95 H 11 S Val( 1S) 0.70114 -0.07622 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00010 2.19303 98 H 11 py Ryd( 2p) 0.00005 2.14575 99 H 11 pz Ryd( 2p) 0.00033 2.75705 100 H 12 S Val( 1S) 0.70113 -0.07627 101 H 12 S Ryd( 2S) 0.00056 0.49632 102 H 12 px Ryd( 2p) 0.00014 2.26483 103 H 12 py Ryd( 2p) 0.00027 2.69425 104 H 12 pz Ryd( 2p) 0.00007 2.13670 105 H 13 S Val( 1S) 0.70111 -0.07623 106 H 13 S Ryd( 2S) 0.00056 0.49625 107 H 13 px Ryd( 2p) 0.00022 2.44441 108 H 13 py Ryd( 2p) 0.00019 2.49999 109 H 13 pz Ryd( 2p) 0.00007 2.15145 110 C 14 S Cor( 1S) 1.99942 -10.25527 111 C 14 S Val( 2S) 1.20599 -0.52900 112 C 14 S Ryd( 3S) 0.00142 1.00829 113 C 14 S Ryd( 4S) 0.00001 4.10824 114 C 14 px Val( 2p) 1.27033 -0.32184 115 C 14 px Ryd( 3p) 0.00165 0.48561 116 C 14 py Val( 2p) 1.26200 -0.32532 117 C 14 py Ryd( 3p) 0.00180 0.48252 118 C 14 pz Val( 2p) 1.31366 -0.30401 119 C 14 pz Ryd( 3p) 0.00093 0.50179 120 C 14 dxy Ryd( 3d) 0.00116 2.06778 121 C 14 dxz Ryd( 3d) 0.00060 2.19990 122 C 14 dyz Ryd( 3d) 0.00024 1.80108 123 C 14 dx2y2 Ryd( 3d) 0.00019 1.95650 124 C 14 dz2 Ryd( 3d) 0.00082 2.20211 125 H 15 S Val( 1S) 0.70112 -0.07621 126 H 15 S Ryd( 2S) 0.00056 0.49624 127 H 15 px Ryd( 2p) 0.00011 2.25144 128 H 15 py Ryd( 2p) 0.00032 2.69629 129 H 15 pz Ryd( 2p) 0.00005 2.14806 130 H 16 S Val( 1S) 0.70112 -0.07624 131 H 16 S Ryd( 2S) 0.00056 0.49625 132 H 16 px Ryd( 2p) 0.00011 2.21012 133 H 16 py Ryd( 2p) 0.00008 2.13023 134 H 16 pz Ryd( 2p) 0.00030 2.75544 135 H 17 S Val( 1S) 0.70116 -0.07628 136 H 17 S Ryd( 2S) 0.00056 0.49637 137 H 17 px Ryd( 2p) 0.00025 2.55258 138 H 17 py Ryd( 2p) 0.00007 2.12913 139 H 17 pz Ryd( 2p) 0.00016 2.41420 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66707 9.99814 3.28812 0.04667 13.33293 C 2 -1.06022 1.99942 5.05197 0.00883 7.06022 H 3 0.29780 0.00000 0.70116 0.00104 0.70220 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 H 5 0.29780 0.00000 0.70115 0.00104 0.70220 C 6 -1.06022 1.99942 5.05198 0.00883 7.06022 H 7 0.29781 0.00000 0.70115 0.00104 0.70219 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 H 9 0.29780 0.00000 0.70115 0.00104 0.70220 C 10 -1.06025 1.99942 5.05201 0.00882 7.06025 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 H 13 0.29785 0.00000 0.70111 0.00104 0.70215 C 14 -1.06021 1.99942 5.05197 0.00882 7.06021 H 15 0.29784 0.00000 0.70112 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 H 17 0.29779 0.00000 0.70116 0.00104 0.70221 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) 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 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.2849 0.0004 0.0000 -0.0785 0.0001 0.0000 0.8088 -0.0012 0.0048 -0.0497 -0.0137 0.0081 0.0760 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.2860 -0.0052 0.0788 -0.0014 -0.8115 0.0149 0.0015 -0.0156 -0.0043 0.0025 0.0239 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.3750 -0.0006 0.0000 0.7688 -0.0011 0.0000 -0.0989 0.0001 0.0622 -0.0080 -0.0164 -0.0486 -0.0443 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.3763 0.0069 -0.7715 0.0142 0.0989 -0.0018 0.0196 -0.0025 -0.0051 -0.0153 -0.0139 3. (1.98031) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.6626 0.0010 0.0000 -0.0684 0.0001 0.0000 -0.5456 0.0008 0.0098 0.0780 0.0081 0.0468 0.0094 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.6650 -0.0122 0.0687 -0.0012 0.5473 -0.0100 0.0031 0.0245 0.0025 0.0147 0.0030 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.5725 -0.0008 0.0000 -0.6219 0.0009 0.0000 -0.1643 0.0002 -0.0768 -0.0203 0.0220 -0.0064 -0.0411 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.5747 0.0105 0.6238 -0.0115 0.1646 -0.0030 -0.0242 -0.0064 0.0069 -0.0020 -0.0129 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 -0.3778 -0.0065 -0.7730 0.0000 0.1004 0.0210 0.0135 0.0000 0.0020 -0.0127 -0.0092 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0101 0.0188 -0.0056 6. (1.98386) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6658 -0.0093 0.0683 -0.0023 0.5499 0.0198 0.0034 0.0147 0.0016 0.0141 -0.0020 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0148 -0.0013 -0.0163 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5758 -0.0059 0.6254 -0.0038 0.1664 0.0208 -0.0181 -0.0013 0.0002 -0.0036 -0.0094 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0148 -0.0146 -0.0071 8. (1.98384) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6694 0.0081 0.0680 0.0200 0.5456 -0.0041 -0.0014 0.0183 -0.0027 0.0087 0.0035 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0174 -0.0046 -0.0126 9. (1.98386) BD ( 1) C 6 - H 8 ( 64.79%) 0.8049* C 6 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.2832 -0.0091 -0.0821 -0.0200 0.8144 0.0004 -0.0004 0.0093 -0.0025 -0.0002 -0.0183 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0082 0.0050 -0.0198 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5739 0.0114 0.6262 0.0185 0.1695 -0.0031 -0.0158 -0.0068 0.0046 0.0042 -0.0099 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0122 -0.0179 -0.0037 11. (1.98386) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.2853 0.0182 -0.0787 0.0020 0.8141 0.0121 -0.0022 0.0145 0.0034 -0.0052 -0.0133 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0042 0.0016 -0.0216 12. (1.98384) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3780 -0.0164 -0.7731 0.0003 0.0989 -0.0146 0.0106 -0.0014 -0.0082 -0.0132 -0.0086 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0116 0.0187 -0.0002 13. (1.98384) BD ( 1) C 10 - H 13 ( 64.79%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5765 -0.0159 0.6252 -0.0035 0.1645 -0.0148 -0.0155 -0.0052 0.0095 -0.0047 -0.0072 ( 35.21%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0163 -0.0146 -0.0018 14. (1.98386) BD ( 1) C 14 - H 15 ( 64.79%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.3758 0.0161 -0.7740 -0.0142 0.0997 -0.0046 0.0159 -0.0038 -0.0043 -0.0054 -0.0107 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0067 0.0209 -0.0017 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.2872 -0.0143 -0.0778 0.0166 0.8135 0.0021 -0.0005 0.0080 0.0080 0.0003 -0.0174 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0091 -0.0006 -0.0201 16. (1.98383) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6671 0.0133 0.0686 -0.0165 0.5483 -0.0058 0.0043 0.0173 0.0063 0.0074 0.0044 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0182 0.0008 -0.0124 17. (2.00000) CR ( 1) P 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 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 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 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.61%)d37.38( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0555 0.0637 0.0000 -0.0785 -0.0904 0.0000 0.0446 0.0509 0.7712 0.5961 -0.1348 0.0654 -0.0372 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0479 -0.0551 0.0000 -0.0700 -0.0803 0.0000 -0.0636 -0.0728 0.4891 -0.6271 -0.2339 -0.5356 -0.0017 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0765 0.0876 0.0000 0.0132 0.0154 0.0000 -0.0721 -0.0835 0.1136 -0.1527 -0.1151 0.3301 0.9030 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0010 -0.2232 0.4287 0.1375 -0.7672 0.3986 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.2839 -0.1537 0.9448 0.0264 0.0490 31. (0.00204) RY*( 6) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0001 0.0001 -0.0003 0.0002 -0.0004 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0019 0.0000 0.0116 -0.9925 -0.0059 0.0899 0.0202 0.0141 -0.0775 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0037 0.0000 0.0000 0.0002 -0.0321 -0.0597 0.0050 -0.0631 -0.0777 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0019 0.1083 0.0061 -0.0293 -0.0426 -0.0170 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0061 -0.1967 -0.0017 -0.0559 0.0173 0.5645 0.0085 -0.0903 -0.0244 0.0146 0.1366 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0018 0.0001 -0.0067 -0.9034 0.0000 -0.0037 -0.0023 -0.3174 0.0194 0.2415 -0.0031 0.0246 0.1541 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 -0.0002 -0.0326 0.0071 0.9535 0.0006 0.0818 0.1912 0.0106 -0.2011 -0.0687 -0.0338 39. (0.00016) RY*( 4) C 2 s( 23.41%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0477 -0.0094 0.2489 -0.0026 0.0685 0.0267 -0.7062 0.0234 -0.2408 -0.0662 0.0392 0.3678 40. (0.00003) RY*( 5) C 2 s( 28.35%)p 0.21( 5.98%)d 2.32( 65.67%) 41. (0.00000) RY*( 6) C 2 s( 0.03%)p99.99( 3.93%)d99.99( 96.04%) 42. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 43. (0.00001) RY*( 8) C 2 s( 0.26%)p15.66( 4.01%)d99.99( 95.74%) 44. (0.00000) RY*( 9) C 2 s( 0.10%)p10.42( 1.00%)d99.99( 98.90%) 45. (0.00000) RY*(10) C 2 s( 86.82%)p 0.02( 1.32%)d 0.14( 11.86%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0507 -0.0317 -0.2096 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.86( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1215 0.0257 -0.1788 51. (0.00007) RY*( 2) H 4 s( 4.56%)p20.92( 95.44%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0373 0.0637 -0.2050 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.89( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0080 0.2609 0.0164 0.5363 -0.0021 -0.0693 0.1122 -0.0142 -0.0294 -0.0875 -0.0800 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0004 0.0001 0.0064 0.8605 -0.0031 -0.4202 -0.0001 -0.0073 -0.2010 -0.0500 0.0151 -0.1842 -0.0767 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0004 0.0001 0.0004 0.0549 0.0007 0.0957 0.0071 0.9512 0.0020 -0.1872 -0.1816 -0.0167 0.1216 61. (0.00016) RY*( 4) C 6 s( 23.41%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4805 0.0478 0.0124 -0.3274 0.0254 -0.6714 -0.0032 0.0862 0.3009 -0.0386 -0.0792 -0.2352 -0.2147 62. (0.00003) RY*( 5) C 6 s( 21.49%)p 0.30( 6.40%)d 3.36( 72.12%) 63. (0.00002) RY*( 6) C 6 s( 6.87%)p 1.06( 7.29%)d12.49( 85.84%) 64. (0.00000) RY*( 7) C 6 s( 0.12%)p36.32( 4.18%)d99.99( 95.71%) 65. (0.00001) RY*( 8) C 6 s( 0.42%)p 8.10( 3.40%)d99.99( 96.18%) 66. (0.00000) RY*( 9) C 6 s( 86.53%)p 0.02( 1.36%)d 0.14( 12.12%) 67. (0.00000) RY*(10) C 6 s( 0.14%)p 9.59( 1.37%)d99.99( 98.48%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0546 -0.2013 0.0633 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.87( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0813 -0.2001 -0.0292 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1394 -0.1632 0.0383 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.86( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0141 -0.4596 -0.0015 -0.0524 -0.0117 -0.3828 0.0164 0.1406 0.0142 0.0850 0.0162 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.30%) 0.0000 -0.0001 0.0038 0.0003 -0.0006 -0.0663 0.0071 0.9542 -0.0004 -0.0437 0.2683 0.0041 0.0748 -0.0685 -0.0272 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0027 0.0003 -0.0046 -0.6097 -0.0001 -0.0086 0.0055 0.7383 0.0197 -0.0046 -0.0132 -0.0502 0.2828 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0478 -0.0219 0.5787 -0.0023 0.0597 -0.0180 0.4765 0.0475 0.3775 0.0391 0.2267 0.0458 84. (0.00003) RY*( 5) C 10 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.65%) 85. (0.00001) RY*( 6) C 10 s( 0.12%)p62.81( 7.44%)d99.99( 92.44%) 86. (0.00001) RY*( 7) C 10 s( 0.00%)p 1.00( 8.16%)d11.26( 91.84%) 87. (0.00000) RY*( 8) C 10 s( 0.08%)p 7.26( 0.57%)d99.99( 99.36%) 88. (0.00000) RY*( 9) C 10 s( 0.01%)p 1.00( 0.54%)d99.99( 99.46%) 89. (0.00000) RY*(10) C 10 s( 87.00%)p 0.02( 1.32%)d 0.13( 11.68%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1968 0.0238 0.0905 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.87( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1515 -0.0343 0.1529 95. (0.00006) RY*( 2) H 12 s( 2.23%)p43.87( 97.77%) 96. (0.00006) RY*( 3) H 12 s( 2.34%)p41.67( 97.66%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1380 0.0609 0.1571 99. (0.00006) RY*( 2) H 13 s( 1.95%)p50.24( 98.05%) 100. (0.00006) RY*( 3) H 13 s( 2.62%)p37.23( 97.38%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0122 0.3967 -0.0133 -0.4343 -0.0036 -0.1203 -0.1388 -0.0350 0.0390 -0.0105 -0.0748 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0021 0.0002 0.0052 0.7060 0.0048 0.6469 0.0000 0.0044 0.0741 -0.0256 0.0038 -0.2642 -0.0840 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0050 0.0003 0.0009 0.1226 -0.0011 -0.1400 0.0069 0.9392 0.0145 -0.2291 0.1020 -0.0165 0.1404 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0189 -0.5001 -0.0205 0.5430 -0.0054 0.1431 -0.3718 -0.0981 0.1066 -0.0307 -0.1991 106. (0.00003) RY*( 5) C 14 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.65%) 107. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 7.87%)d11.71( 92.13%) 108. (0.00001) RY*( 7) C 14 s( 0.61%)p 9.58( 5.87%)d99.99( 93.52%) 109. (0.00001) RY*( 8) C 14 s( 0.70%)p 1.53( 1.08%)d99.99( 98.21%) 110. (0.00000) RY*( 9) C 14 s( 85.85%)p 0.02( 1.39%)d 0.15( 12.76%) 111. (0.00000) RY*(10) C 14 s( 0.04%)p51.25( 1.82%)d99.99( 98.14%) 112. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1788 0.1136 0.0508 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1337 0.1717 -0.0115 117. (0.00006) RY*( 2) H 16 s( 1.67%)p59.01( 98.33%) 118. (0.00006) RY*( 3) H 16 s( 2.91%)p33.41( 97.09%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1078 0.1710 0.0813 121. (0.00006) RY*( 2) H 17 s( 2.91%)p33.33( 97.09%) 122. (0.00006) RY*( 3) H 17 s( 1.66%)p59.35( 98.34%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04344) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.2849 0.0004 0.0000 -0.0785 0.0001 0.0000 0.8088 -0.0012 0.0048 -0.0497 -0.0137 0.0081 0.0760 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.2860 -0.0052 0.0788 -0.0014 -0.8115 0.0149 0.0015 -0.0156 -0.0043 0.0025 0.0239 125. (0.04344) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.3750 -0.0006 0.0000 0.7688 -0.0011 0.0000 -0.0989 0.0001 0.0622 -0.0080 -0.0164 -0.0486 -0.0443 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.3763 0.0069 -0.7715 0.0142 0.0989 -0.0018 0.0196 -0.0025 -0.0051 -0.0153 -0.0139 126. (0.04346) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.6626 0.0010 0.0000 -0.0684 0.0001 0.0000 -0.5456 0.0008 0.0098 0.0780 0.0081 0.0468 0.0094 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.6650 -0.0122 0.0687 -0.0012 0.5473 -0.0100 0.0031 0.0245 0.0025 0.0147 0.0030 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.5725 -0.0008 0.0000 -0.6219 0.0009 0.0000 -0.1643 0.0002 -0.0768 -0.0203 0.0220 -0.0064 -0.0411 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.5747 0.0105 0.6238 -0.0115 0.1646 -0.0030 -0.0242 -0.0064 0.0069 -0.0020 -0.0129 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0071 -0.0005 0.3778 0.0065 0.7730 0.0000 -0.1004 -0.0210 -0.0135 0.0000 -0.0020 0.0127 0.0092 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0101 -0.0188 0.0056 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6658 0.0093 -0.0683 0.0023 -0.5499 -0.0198 -0.0034 -0.0147 -0.0016 -0.0141 0.0020 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0148 0.0013 0.0163 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5758 0.0059 -0.6254 0.0038 -0.1664 -0.0208 0.0181 0.0013 -0.0002 0.0036 0.0094 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0148 0.0146 0.0071 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6694 -0.0081 -0.0680 -0.0200 -0.5456 0.0041 0.0014 -0.0183 0.0027 -0.0087 -0.0035 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0174 0.0046 0.0126 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.21%) 0.5934* C 6 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.2832 0.0091 0.0821 0.0200 -0.8144 -0.0004 0.0004 -0.0093 0.0025 0.0002 0.0183 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0082 -0.0050 0.0198 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5739 -0.0114 -0.6262 -0.0185 -0.1695 0.0031 0.0158 0.0068 -0.0046 -0.0042 0.0099 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0122 0.0179 0.0037 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.2853 -0.0182 0.0787 -0.0020 -0.8141 -0.0121 0.0022 -0.0145 -0.0034 0.0052 0.0133 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0042 -0.0016 0.0216 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.3780 0.0164 0.7731 -0.0003 -0.0989 0.0146 -0.0106 0.0014 0.0082 0.0132 0.0086 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0116 -0.0187 0.0002 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.21%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5765 0.0159 -0.6252 0.0035 -0.1645 0.0148 0.0155 0.0052 -0.0095 0.0047 0.0072 ( 64.79%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0163 0.0146 0.0018 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.21%) 0.5934* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.3758 -0.0161 0.7740 0.0142 -0.0997 0.0046 -0.0159 0.0038 0.0043 0.0054 0.0107 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0067 -0.0209 0.0017 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.2872 0.0143 0.0778 -0.0166 -0.8135 -0.0021 0.0005 -0.0080 -0.0080 -0.0003 0.0174 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0091 0.0006 0.0201 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6671 -0.0133 -0.0686 0.0165 -0.5483 0.0058 -0.0043 -0.0173 -0.0063 -0.0074 -0.0044 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0182 -0.0008 0.0124 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 83.0 243.9 82.0 243.6 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 50.2 5.8 49.2 5.7 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 78.6 132.8 77.6 133.1 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 51.1 6.2 51.6 7.4 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 159.9 17.0 159.2 19.2 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 78.8 132.1 79.0 131.1 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 160.4 15.6 161.4 16.0 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 83.7 243.7 84.5 243.0 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 79.3 132.9 80.1 133.6 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 83.5 244.5 83.7 245.5 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 159.8 14.2 159.3 11.5 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 50.9 5.5 51.5 4.4 1.0 -- -- -- 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) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.21 1.06 0.032 1. BD ( 1) P 1 - C 2 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.59 0.82 0.032 3. BD ( 1) P 1 - C 10 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.59 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 32. RY*( 7) P 1 1.07 10.49 0.095 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 34. RY*( 9) P 1 0.96 10.49 0.090 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 33. RY*( 8) P 1 0.72 10.49 0.077 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 / 33. RY*( 8) P 1 0.53 10.49 0.067 25. CR ( 1) C 14 / 34. RY*( 9) P 1 0.64 10.49 0.073 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78608 126(g),125(g),127(g),132(v) 134(v),138(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78612 124(g),127(g),126(g),137(v) 128(v),135(v) 3. BD ( 1) P 1 - C 10 1.98031 -0.78615 127(g),125(g),124(g),129(v) 131(v),139(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78613 125(g),124(g),126(g),136(v) 130(v),133(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69147 125(v) 6. BD ( 1) C 2 - H 4 1.98386 -0.69145 126(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 127(v) 8. BD ( 1) C 6 - H 7 1.98384 -0.69146 126(v) 9. BD ( 1) C 6 - H 8 1.98386 -0.69147 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69148 127(v) 11. BD ( 1) C 10 - H 11 1.98386 -0.69148 124(v) 12. BD ( 1) C 10 - H 12 1.98384 -0.69146 125(v) 13. BD ( 1) C 10 - H 13 1.98384 -0.69148 127(v) 14. BD ( 1) C 14 - H 15 1.98386 -0.69149 125(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69147 124(v) 16. BD ( 1) C 14 - H 17 1.98383 -0.69146 126(v) 17. CR ( 1) P 1 2.00000 -76.49164 18. CR ( 2) P 1 1.99865 -7.46627 126(g),127(g),125(g),124(g) 19. CR ( 3) P 1 1.99983 -4.96018 20. CR ( 4) P 1 1.99983 -4.96019 21. CR ( 5) P 1 1.99983 -4.96019 22. CR ( 1) C 2 1.99942 -10.25525 32(v),46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25525 34(v),72(v),68(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25525 33(v),90(v),98(v),94(v) 25. CR ( 1) C 14 1.99942 -10.25526 34(v),112(v),116(v),120(v) 33(v) 26. RY*( 1) P 1 0.00546 0.85501 27. RY*( 2) P 1 0.00546 0.85502 28. RY*( 3) P 1 0.00546 0.85496 29. RY*( 4) P 1 0.00448 0.65132 30. RY*( 5) P 1 0.00448 0.65128 31. RY*( 6) P 1 0.00204 0.50088 32. RY*( 7) P 1 0.00048 0.22987 33. RY*( 8) P 1 0.00048 0.22993 34. RY*( 9) P 1 0.00048 0.22994 35. RY*( 10) P 1 0.00000 3.25254 36. RY*( 1) C 2 0.00114 0.96563 37. RY*( 2) C 2 0.00094 0.65367 38. RY*( 3) C 2 0.00094 0.65362 39. RY*( 4) C 2 0.00016 0.83842 40. RY*( 5) C 2 0.00003 2.13121 41. RY*( 6) C 2 0.00000 2.18283 42. RY*( 7) C 2 0.00001 1.88338 43. RY*( 8) C 2 0.00001 1.73591 44. RY*( 9) C 2 0.00000 2.07675 45. RY*( 10) C 2 0.00000 3.68224 46. RY*( 1) H 3 0.00059 0.56867 47. RY*( 2) H 3 0.00007 2.06275 48. RY*( 3) H 3 0.00005 2.14038 49. RY*( 4) H 3 0.00000 2.81562 50. RY*( 1) H 4 0.00059 0.56843 51. RY*( 2) H 4 0.00007 2.06287 52. RY*( 3) H 4 0.00005 2.14042 53. RY*( 4) H 4 0.00000 2.81566 54. RY*( 1) H 5 0.00059 0.56861 55. RY*( 2) H 5 0.00007 2.06281 56. RY*( 3) H 5 0.00005 2.14040 57. RY*( 4) H 5 0.00000 2.81559 58. RY*( 1) C 6 0.00114 0.96563 59. RY*( 2) C 6 0.00094 0.65345 60. RY*( 3) C 6 0.00094 0.65372 61. RY*( 4) C 6 0.00016 0.83839 62. RY*( 5) C 6 0.00003 2.06987 63. RY*( 6) C 6 0.00002 1.93921 64. RY*( 7) C 6 0.00000 2.15481 65. RY*( 8) C 6 0.00001 1.74967 66. RY*( 9) C 6 0.00000 3.67665 67. RY*( 10) C 6 0.00000 2.10212 68. RY*( 1) H 7 0.00059 0.56867 69. RY*( 2) H 7 0.00007 2.06275 70. RY*( 3) H 7 0.00005 2.14040 71. RY*( 4) H 7 0.00000 2.81560 72. RY*( 1) H 8 0.00059 0.56858 73. RY*( 2) H 8 0.00007 2.06272 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81553 76. RY*( 1) H 9 0.00059 0.56867 77. RY*( 2) H 9 0.00007 2.06273 78. RY*( 3) H 9 0.00005 2.14038 79. RY*( 4) H 9 0.00000 2.81566 80. RY*( 1) C 10 0.00114 0.96565 81. RY*( 2) C 10 0.00094 0.65354 82. RY*( 3) C 10 0.00094 0.65373 83. RY*( 4) C 10 0.00016 0.83839 84. RY*( 5) C 10 0.00003 2.13152 85. RY*( 6) C 10 0.00001 2.08948 86. RY*( 7) C 10 0.00001 2.05859 87. RY*( 8) C 10 0.00000 1.82962 88. RY*( 9) C 10 0.00000 1.89721 89. RY*( 10) C 10 0.00000 3.68580 90. RY*( 1) H 11 0.00059 0.56865 91. RY*( 2) H 11 0.00007 2.06273 92. RY*( 3) H 11 0.00005 2.14039 93. RY*( 4) H 11 0.00000 2.81563 94. RY*( 1) H 12 0.00059 0.56865 95. RY*( 2) H 12 0.00006 2.10248 96. RY*( 3) H 12 0.00006 2.10065 97. RY*( 4) H 12 0.00000 2.81558 98. RY*( 1) H 13 0.00059 0.56849 99. RY*( 2) H 13 0.00006 2.10720 100. RY*( 3) H 13 0.00006 2.09599 101. RY*( 4) H 13 0.00000 2.81568 102. RY*( 1) C 14 0.00114 0.96565 103. RY*( 2) C 14 0.00094 0.65365 104. RY*( 3) C 14 0.00094 0.65369 105. RY*( 4) C 14 0.00016 0.83840 106. RY*( 5) C 14 0.00003 2.13138 107. RY*( 6) C 14 0.00001 1.90374 108. RY*( 7) C 14 0.00001 2.09162 109. RY*( 8) C 14 0.00001 1.80051 110. RY*( 9) C 14 0.00000 3.66091 111. RY*( 10) C 14 0.00000 2.10400 112. RY*( 1) H 15 0.00059 0.56851 113. RY*( 2) H 15 0.00007 2.06278 114. RY*( 3) H 15 0.00005 2.14037 115. RY*( 4) H 15 0.00000 2.81563 116. RY*( 1) H 16 0.00059 0.56859 117. RY*( 2) H 16 0.00006 2.11197 118. RY*( 3) H 16 0.00006 2.09113 119. RY*( 4) H 16 0.00000 2.81561 120. RY*( 1) H 17 0.00059 0.56865 121. RY*( 2) H 17 0.00006 2.09094 122. RY*( 3) H 17 0.00006 2.11229 123. RY*( 4) H 17 0.00000 2.81568 124. BD*( 1) P 1 - C 2 0.04344 0.03225 125. BD*( 1) P 1 - C 6 0.04344 0.03228 126. BD*( 1) P 1 - C 10 0.04346 0.03228 127. BD*( 1) P 1 - C 14 0.04345 0.03226 128. BD*( 1) C 2 - H 3 0.00439 0.27759 129. BD*( 1) C 2 - H 4 0.00439 0.27761 130. BD*( 1) C 2 - H 5 0.00439 0.27758 131. BD*( 1) C 6 - H 7 0.00439 0.27756 132. BD*( 1) C 6 - H 8 0.00439 0.27757 133. BD*( 1) C 6 - H 9 0.00439 0.27761 134. BD*( 1) C 10 - H 11 0.00439 0.27763 135. BD*( 1) C 10 - H 12 0.00439 0.27756 136. BD*( 1) C 10 - H 13 0.00439 0.27761 137. BD*( 1) C 14 - H 15 0.00439 0.27764 138. BD*( 1) C 14 - H 16 0.00439 0.27760 139. BD*( 1) C 14 - H 17 0.00439 0.27758 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -23.6305 -3.4839 -0.0025 -0.0008 0.0006 21.0081 Low frequencies --- 154.9014 189.6090 191.7782 Diagonal vibrational polarizability: 3.5417287 3.5405956 3.5410911 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 A Frequencies -- 154.8513 189.6020 191.7462 Red. masses -- 1.0082 1.0259 1.0256 Frc consts -- 0.0142 0.0217 0.0222 IR Inten -- 0.0002 0.0004 0.0001 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.02 0.00 3 1 0.25 -0.11 0.08 0.13 -0.07 0.02 -0.28 0.11 -0.10 4 1 -0.04 0.28 0.01 -0.06 0.15 0.01 0.05 -0.35 -0.02 5 1 -0.21 -0.17 -0.09 -0.15 -0.11 -0.07 0.24 0.17 0.11 6 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.01 0.01 7 1 0.18 -0.11 -0.21 0.17 -0.12 -0.17 -0.05 0.03 0.04 8 1 -0.26 0.11 -0.08 -0.23 0.12 -0.05 0.01 0.01 0.02 9 1 0.08 0.00 0.28 0.08 0.00 0.29 -0.04 0.00 -0.02 10 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 11 1 0.04 -0.27 -0.01 0.04 -0.04 -0.01 0.07 -0.47 -0.02 12 1 -0.17 0.11 0.19 -0.03 0.04 0.00 -0.28 0.17 0.32 13 1 0.13 0.17 -0.18 0.04 0.05 -0.06 0.22 0.27 -0.30 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 15 1 -0.08 0.00 -0.29 0.12 -0.01 0.46 0.06 0.01 0.07 16 1 0.23 0.18 0.10 -0.35 -0.29 -0.14 -0.05 -0.02 -0.03 17 1 -0.14 -0.18 0.20 0.22 0.28 -0.30 0.06 0.08 -0.06 4 5 6 A A A Frequencies -- 193.3907 220.4377 221.5224 Red. masses -- 1.0263 2.3327 2.3313 Frc consts -- 0.0226 0.0668 0.0674 IR Inten -- 0.0002 0.0002 0.0003 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.17 0.00 0.16 0.03 0.06 3 1 0.31 -0.15 0.09 -0.09 0.22 0.14 0.21 0.02 0.18 4 1 -0.04 0.32 0.01 -0.05 0.24 0.02 0.28 0.07 -0.08 5 1 -0.25 -0.22 -0.10 0.00 0.24 -0.14 0.19 0.03 0.16 6 6 0.01 0.00 0.01 0.06 -0.01 0.16 -0.14 0.08 0.05 7 1 -0.24 0.14 0.30 0.02 -0.15 0.24 -0.19 0.19 0.09 8 1 0.38 -0.16 0.12 0.13 0.13 0.21 -0.13 0.18 0.07 9 1 -0.09 0.00 -0.38 0.09 0.00 0.25 -0.28 -0.04 0.06 10 6 -0.01 0.02 0.01 0.02 -0.17 0.00 0.11 0.01 -0.13 11 1 0.00 -0.17 0.00 0.01 -0.26 -0.01 0.28 0.02 -0.08 12 1 -0.14 0.10 0.14 0.14 -0.22 0.11 0.09 0.01 -0.23 13 1 0.09 0.14 -0.10 -0.09 -0.25 -0.09 0.08 0.01 -0.26 14 6 -0.01 0.00 -0.02 -0.04 0.01 -0.17 -0.13 -0.12 0.02 15 1 0.02 0.00 0.07 -0.05 0.01 -0.25 -0.29 -0.04 0.05 16 1 -0.09 -0.05 -0.06 -0.15 0.13 -0.20 -0.12 -0.22 0.01 17 1 0.05 0.05 -0.10 0.04 -0.09 -0.25 -0.11 -0.24 0.02 7 8 9 A A A Frequencies -- 267.8586 268.6000 269.3150 Red. masses -- 2.4697 2.4707 2.4746 Frc consts -- 0.1044 0.1050 0.1057 IR Inten -- 1.7607 1.7626 1.7750 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 0.03 0.11 -0.02 0.12 -0.05 0.11 0.04 0.05 2 6 -0.02 -0.06 0.13 0.06 -0.13 -0.05 -0.13 -0.05 -0.04 3 1 0.03 -0.10 0.06 0.16 -0.20 -0.23 -0.17 -0.06 -0.25 4 1 0.02 -0.10 0.09 0.10 -0.22 -0.09 -0.31 -0.11 0.17 5 1 -0.03 -0.11 0.23 0.01 -0.24 0.17 -0.20 -0.08 -0.16 6 6 0.07 -0.06 -0.12 0.12 0.07 0.03 -0.05 0.11 -0.08 7 1 0.14 -0.05 -0.22 0.11 -0.10 0.07 -0.03 0.33 -0.14 8 1 0.00 -0.32 -0.17 0.19 0.08 0.05 -0.14 0.06 -0.12 9 1 0.20 0.09 -0.23 0.23 0.15 0.05 -0.18 0.01 -0.13 10 6 0.11 -0.04 -0.09 -0.04 -0.14 0.00 0.08 -0.03 0.11 11 1 0.36 -0.06 -0.01 -0.11 -0.26 -0.03 0.01 -0.06 0.09 12 1 0.14 -0.06 -0.19 0.14 -0.21 0.19 0.13 -0.04 0.19 13 1 0.02 -0.07 -0.31 -0.18 -0.25 -0.08 0.06 -0.06 0.12 14 6 -0.06 0.11 -0.09 -0.11 0.01 0.10 -0.08 -0.10 -0.08 15 1 0.01 0.06 -0.18 -0.24 0.08 0.19 -0.29 -0.01 -0.10 16 1 -0.19 0.27 -0.12 -0.02 -0.17 0.12 -0.18 -0.12 -0.11 17 1 0.03 0.05 -0.19 -0.15 -0.02 0.16 0.01 -0.34 -0.16 10 11 12 A A A Frequencies -- 614.0968 753.9725 754.4014 Red. masses -- 3.9114 3.5889 3.5789 Frc consts -- 0.8691 1.2021 1.2001 IR Inten -- 0.0000 4.2455 4.1940 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.08 0.16 -0.01 -0.02 0.02 0.17 2 6 -0.09 -0.02 0.24 -0.01 0.04 0.10 0.11 0.04 -0.29 3 1 -0.08 -0.03 0.23 0.04 -0.03 -0.18 0.12 0.03 -0.38 4 1 -0.08 -0.02 0.23 -0.10 -0.10 0.22 0.07 0.00 -0.24 5 1 -0.08 -0.02 0.23 -0.12 -0.09 0.19 0.08 0.01 -0.29 6 6 0.11 0.23 -0.03 -0.14 -0.29 0.04 0.00 0.02 0.05 7 1 0.11 0.22 -0.03 -0.14 -0.28 0.03 0.10 0.14 -0.09 8 1 0.11 0.22 -0.03 -0.15 -0.31 0.04 -0.11 -0.25 -0.02 9 1 0.10 0.22 -0.03 -0.15 -0.30 0.03 0.06 0.11 -0.10 10 6 -0.20 -0.02 -0.16 -0.09 0.03 -0.10 -0.16 -0.01 -0.08 11 1 -0.19 -0.02 -0.16 -0.21 -0.10 -0.15 0.08 -0.01 0.00 12 1 -0.19 -0.02 -0.16 0.10 -0.04 0.10 -0.14 -0.04 -0.21 13 1 -0.19 -0.02 -0.15 -0.23 -0.09 -0.13 -0.22 -0.02 -0.27 14 6 0.17 -0.19 -0.05 0.10 -0.04 -0.03 0.09 -0.09 0.02 15 1 0.16 -0.18 -0.05 -0.15 0.09 0.04 0.10 -0.12 -0.12 16 1 0.16 -0.18 -0.05 0.09 -0.22 -0.05 -0.10 0.09 -0.03 17 1 0.17 -0.18 -0.04 0.12 -0.24 -0.02 0.22 -0.21 -0.13 13 14 15 A A A Frequencies -- 755.6232 820.4379 821.5150 Red. masses -- 3.5761 1.1709 1.1709 Frc consts -- 1.2030 0.4644 0.4656 IR Inten -- 4.2061 0.0009 0.0003 Atom AN X Y Z X Y Z X Y Z 1 15 0.16 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.03 0.04 -0.04 -0.04 -0.02 -0.01 0.06 0.00 3 1 -0.10 0.04 0.02 -0.03 0.01 0.31 0.15 -0.06 -0.31 4 1 -0.14 0.02 0.24 0.13 0.11 -0.22 0.01 -0.15 0.00 5 1 0.02 0.04 -0.24 0.10 0.09 0.00 -0.13 -0.13 0.28 6 6 0.05 -0.01 0.01 0.04 -0.01 0.06 0.05 -0.03 -0.04 7 1 0.05 0.25 -0.02 0.15 0.40 -0.14 -0.08 0.15 0.09 8 1 -0.06 0.07 -0.02 -0.24 -0.23 -0.06 0.03 0.36 0.00 9 1 -0.16 -0.20 0.00 -0.13 -0.11 -0.14 -0.25 -0.34 0.13 10 6 -0.17 -0.05 -0.17 0.02 0.06 -0.03 0.00 0.02 0.00 11 1 -0.28 0.02 -0.20 -0.22 -0.17 -0.13 0.02 -0.04 0.00 12 1 -0.29 0.01 -0.19 0.31 -0.04 0.33 0.08 -0.02 0.04 13 1 -0.06 0.02 -0.02 -0.20 -0.14 -0.03 -0.08 -0.04 -0.06 14 6 -0.17 0.21 0.07 -0.02 -0.02 -0.02 -0.04 -0.05 0.03 15 1 -0.27 0.26 0.04 0.13 -0.08 0.02 0.33 -0.24 -0.15 16 1 -0.26 0.23 0.04 0.08 0.01 0.02 -0.12 0.33 0.04 17 1 -0.12 0.10 0.01 -0.08 0.16 0.04 0.02 0.18 -0.07 16 17 18 A A A Frequencies -- 822.7373 971.2837 972.1031 Red. masses -- 1.1710 1.3008 1.2997 Frc consts -- 0.4670 0.7230 0.7236 IR Inten -- 0.0001 0.0086 0.0062 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.02 0.02 -0.05 0.06 -0.01 0.06 0.05 0.03 3 1 -0.12 0.06 -0.09 0.15 -0.06 -0.14 0.03 0.01 -0.34 4 1 -0.20 0.02 0.32 0.11 -0.09 -0.18 -0.14 -0.11 0.28 5 1 -0.01 0.02 -0.34 -0.08 -0.08 0.36 -0.10 -0.08 -0.04 6 6 0.01 -0.01 -0.01 0.06 -0.02 0.06 -0.05 0.03 0.06 7 1 -0.01 0.05 0.02 0.12 0.35 -0.08 0.09 -0.05 -0.10 8 1 0.00 0.06 0.00 -0.18 -0.12 -0.04 -0.07 -0.33 0.01 9 1 -0.05 -0.07 0.01 -0.14 -0.16 -0.09 0.16 0.26 -0.12 10 6 -0.04 0.03 0.05 -0.02 -0.07 0.03 0.05 -0.03 -0.06 11 1 0.35 -0.06 0.17 0.16 0.14 0.11 -0.29 0.04 -0.16 12 1 0.13 -0.07 -0.10 -0.28 0.02 -0.26 -0.09 0.05 0.09 13 1 -0.24 -0.05 -0.34 0.18 0.11 0.05 0.20 0.03 0.27 14 6 -0.03 -0.01 -0.06 0.01 0.03 -0.07 -0.06 -0.05 -0.03 15 1 0.11 -0.05 0.14 -0.12 0.12 0.16 0.27 -0.20 0.00 16 1 0.29 -0.19 0.04 0.24 -0.29 -0.02 0.11 0.07 0.04 17 1 -0.24 0.29 0.18 -0.16 0.06 0.13 -0.16 0.30 0.06 19 20 21 A A A Frequencies -- 1012.5699 1012.8739 1013.1122 Red. masses -- 1.5960 1.5972 1.5921 Frc consts -- 0.9641 0.9654 0.9628 IR Inten -- 77.6484 77.8077 77.6215 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 -0.03 0.08 0.07 -0.06 0.02 0.05 0.07 0.04 2 6 0.02 0.02 -0.03 -0.08 0.06 -0.02 -0.05 -0.08 -0.03 3 1 0.04 0.00 -0.14 0.20 -0.08 -0.06 -0.07 0.00 0.41 4 1 0.00 -0.03 0.00 0.17 -0.11 -0.28 0.13 0.17 -0.28 5 1 -0.02 -0.02 -0.03 -0.07 -0.06 0.43 0.17 0.14 -0.05 6 6 0.03 0.00 -0.08 -0.08 0.05 -0.02 -0.02 -0.03 -0.05 7 1 -0.14 -0.08 0.14 -0.04 -0.35 -0.01 -0.12 -0.21 0.10 8 1 0.16 0.38 0.01 0.15 -0.11 0.05 0.12 0.15 0.02 9 1 -0.06 -0.14 0.16 0.25 0.33 0.01 0.00 -0.05 0.12 10 6 0.05 0.03 -0.08 -0.04 0.07 0.01 -0.01 -0.07 -0.02 11 1 -0.37 -0.08 -0.23 0.09 -0.13 0.03 -0.04 0.13 -0.01 12 1 0.10 0.04 0.28 0.20 -0.06 0.04 -0.26 0.04 -0.17 13 1 0.01 -0.08 0.21 -0.27 -0.09 -0.24 0.18 0.09 0.10 14 6 0.03 0.04 -0.08 -0.04 0.02 -0.03 -0.06 -0.06 -0.04 15 1 -0.17 0.17 0.20 0.01 0.01 0.08 0.30 -0.22 0.03 16 1 0.25 -0.36 -0.03 0.09 -0.03 0.01 0.18 0.06 0.06 17 1 -0.15 -0.02 0.15 -0.14 0.15 0.08 -0.18 0.33 0.06 22 23 24 A A A Frequencies -- 1359.7838 1360.1421 1361.3825 Red. masses -- 1.2063 1.2063 1.2062 Frc consts -- 1.3142 1.3149 1.3172 IR Inten -- 21.0401 20.9260 21.1655 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.04 0.03 0.01 -0.08 0.02 0.00 -0.06 3 1 0.04 -0.06 -0.19 -0.05 0.10 0.35 -0.06 0.08 0.23 4 1 0.13 0.04 -0.15 -0.25 -0.05 0.27 -0.17 -0.01 0.19 5 1 0.03 0.09 -0.18 -0.02 -0.14 0.34 -0.02 -0.11 0.24 6 6 -0.05 -0.10 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.00 7 1 0.07 0.43 -0.19 -0.02 -0.04 0.02 0.01 0.13 -0.03 8 1 0.16 0.43 0.13 0.00 -0.05 -0.01 0.03 0.12 0.03 9 1 0.35 0.31 -0.09 -0.03 -0.03 0.03 0.10 0.08 -0.02 10 6 -0.04 -0.01 -0.03 -0.08 -0.01 -0.06 0.02 0.00 0.01 11 1 0.22 0.04 0.07 0.40 0.05 0.11 -0.11 0.00 -0.03 12 1 0.16 -0.08 0.17 0.27 -0.12 0.31 -0.09 0.04 -0.07 13 1 0.14 0.11 0.17 0.22 0.16 0.32 -0.06 -0.05 -0.08 14 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.08 -0.08 -0.02 15 1 -0.03 0.01 0.01 0.08 -0.03 0.00 -0.42 0.19 0.13 16 1 0.00 0.04 0.00 0.05 -0.06 0.01 -0.27 0.39 -0.09 17 1 -0.01 0.04 0.00 0.02 -0.07 -0.03 -0.19 0.38 0.23 25 26 27 A A A Frequencies -- 1388.0133 1453.0824 1453.4151 Red. masses -- 1.1844 1.0492 1.0491 Frc consts -- 1.3444 1.3052 1.3057 IR Inten -- 0.0132 0.0040 0.0044 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.06 0.00 -0.03 0.00 -0.03 -0.01 -0.01 3 1 0.05 -0.08 -0.27 -0.06 -0.01 -0.16 0.25 -0.15 -0.07 4 1 0.20 0.03 -0.21 -0.07 0.29 0.04 -0.16 0.10 0.14 5 1 0.02 0.12 -0.27 0.15 0.07 0.17 0.29 0.25 0.09 6 6 0.03 0.06 -0.01 -0.03 0.02 0.02 0.02 0.00 0.03 7 1 -0.04 -0.26 0.11 0.27 -0.11 -0.33 0.04 -0.22 0.01 8 1 -0.09 -0.26 -0.08 0.34 0.01 0.14 -0.21 0.25 -0.03 9 1 -0.21 -0.18 0.06 -0.21 -0.14 -0.05 -0.07 0.04 -0.40 10 6 -0.05 0.00 -0.04 0.01 -0.02 -0.01 0.02 0.02 -0.02 11 1 0.26 0.03 0.08 0.01 0.20 0.02 0.22 -0.20 0.03 12 1 0.18 -0.08 0.20 -0.06 0.04 0.16 -0.24 0.14 0.00 13 1 0.15 0.11 0.21 -0.04 -0.03 -0.10 -0.20 -0.26 0.29 14 6 0.04 -0.05 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 15 1 -0.26 0.11 0.08 0.20 -0.07 -0.04 -0.05 0.02 -0.02 16 1 -0.17 0.24 -0.06 -0.33 -0.12 -0.14 0.07 0.01 0.03 17 1 -0.12 0.23 0.14 -0.21 -0.15 0.29 0.05 0.05 -0.06 28 29 30 A A A Frequencies -- 1453.8793 1460.7157 1461.4033 Red. masses -- 1.0490 1.0434 1.0433 Frc consts -- 1.3064 1.3116 1.3128 IR Inten -- 0.0058 0.0045 0.0062 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 -0.01 0.03 0.01 0.01 0.01 -0.03 0.00 3 1 0.29 -0.11 0.16 -0.26 0.14 0.04 -0.17 0.04 -0.20 4 1 -0.04 -0.30 0.07 0.14 -0.03 -0.13 -0.03 0.36 0.00 5 1 0.04 0.11 -0.15 -0.25 -0.22 -0.04 0.10 0.01 0.20 6 6 -0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.03 7 1 -0.04 0.11 0.02 0.21 -0.07 -0.26 -0.06 0.21 0.02 8 1 0.07 -0.11 0.00 0.28 0.00 0.11 0.15 -0.22 0.01 9 1 0.04 -0.01 0.18 -0.16 -0.11 -0.02 0.07 -0.02 0.35 10 6 0.02 -0.02 -0.02 0.02 0.00 -0.02 0.00 0.03 0.00 11 1 0.07 0.33 0.04 0.18 0.06 0.05 0.08 -0.36 -0.01 12 1 -0.17 0.11 0.31 -0.24 0.15 0.17 -0.02 0.00 -0.23 13 1 -0.12 -0.11 -0.12 -0.19 -0.22 0.10 -0.03 -0.07 0.26 14 6 0.01 0.00 0.04 -0.02 -0.02 0.00 0.00 0.00 0.03 15 1 -0.11 0.00 -0.43 -0.17 0.07 0.10 -0.12 0.01 -0.33 16 1 -0.08 -0.30 -0.03 0.30 0.15 0.13 0.00 -0.21 0.00 17 1 0.03 0.29 -0.03 0.18 0.09 -0.25 0.05 0.25 -0.07 31 32 33 A A A Frequencies -- 1480.2877 1480.6402 1481.0592 Red. masses -- 1.0410 1.0411 1.0410 Frc consts -- 1.3440 1.3448 1.3454 IR Inten -- 25.5734 25.5926 25.6826 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 2 6 -0.02 -0.02 -0.01 0.00 0.02 0.00 -0.03 0.02 -0.01 3 1 0.13 -0.10 -0.16 0.05 0.01 0.15 0.37 -0.16 0.14 4 1 -0.15 0.24 0.13 0.04 -0.23 -0.02 -0.09 -0.28 0.12 5 1 0.27 0.20 0.17 -0.11 -0.06 -0.12 0.13 0.19 -0.15 6 6 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.02 0.01 -0.01 7 1 0.07 -0.03 -0.08 0.23 -0.22 -0.24 0.10 0.16 -0.18 8 1 0.09 -0.03 0.03 0.13 0.19 0.09 0.34 -0.20 0.09 9 1 -0.07 -0.05 0.01 -0.20 -0.09 -0.28 -0.05 -0.11 0.31 10 6 -0.01 -0.02 0.02 -0.02 0.01 0.02 0.00 0.02 0.00 11 1 -0.20 0.25 -0.03 -0.14 -0.25 -0.05 0.02 -0.25 -0.02 12 1 0.19 -0.11 0.07 0.24 -0.15 -0.29 -0.01 0.00 -0.19 13 1 0.15 0.21 -0.29 0.19 0.19 0.05 -0.01 -0.03 0.16 14 6 -0.02 -0.02 0.01 0.01 0.00 0.02 0.00 0.00 -0.02 15 1 -0.22 0.09 0.05 -0.11 0.01 -0.31 0.05 0.01 0.28 16 1 0.34 0.12 0.14 -0.03 -0.21 -0.02 0.04 0.22 0.02 17 1 0.22 0.14 -0.30 0.02 0.24 -0.03 -0.01 -0.18 0.02 34 35 36 A A A Frequencies -- 3063.9352 3063.9837 3064.2037 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7139 5.7141 5.7150 IR Inten -- 4.8586 4.8601 4.8644 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 3 1 -0.12 -0.25 0.03 -0.14 -0.28 0.03 -0.12 -0.25 0.03 4 1 0.21 0.02 0.17 0.24 0.03 0.20 0.22 0.02 0.18 5 1 -0.18 0.20 0.05 -0.21 0.23 0.06 -0.18 0.20 0.05 6 6 -0.01 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 7 1 0.21 0.02 0.17 -0.33 -0.03 -0.28 -0.03 0.00 -0.03 8 1 0.09 0.02 -0.27 -0.14 -0.04 0.40 -0.01 0.00 0.04 9 1 -0.19 0.20 0.05 0.29 -0.31 -0.08 0.04 -0.04 -0.01 10 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.01 11 1 -0.14 -0.04 0.39 -0.04 -0.01 0.11 0.09 0.02 -0.23 12 1 0.18 0.37 -0.05 0.05 0.11 -0.02 -0.11 -0.22 0.03 13 1 0.28 -0.30 -0.08 0.08 -0.09 -0.02 -0.16 0.17 0.05 14 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.01 15 1 0.04 0.08 -0.01 -0.08 -0.16 0.02 0.20 0.39 -0.05 16 1 -0.03 -0.01 0.08 0.06 0.02 -0.18 -0.14 -0.04 0.41 17 1 -0.07 -0.01 -0.06 0.14 0.02 0.12 -0.33 -0.04 -0.28 37 38 39 A A A Frequencies -- 3066.1526 3157.2541 3157.5254 Red. masses -- 1.0333 1.1057 1.1051 Frc consts -- 5.7234 6.4940 6.4914 IR Inten -- 0.0244 0.0356 0.0168 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 0.01 -0.06 0.00 0.02 -0.01 0.01 3 1 0.12 0.25 -0.03 0.21 0.41 -0.06 0.01 0.02 0.00 4 1 -0.22 -0.02 -0.18 -0.01 -0.01 -0.01 -0.12 -0.01 -0.10 5 1 0.19 -0.21 -0.05 -0.32 0.34 0.09 -0.12 0.13 0.04 6 6 0.01 0.02 0.00 -0.02 0.00 -0.04 -0.02 0.01 0.05 7 1 -0.20 -0.02 -0.17 0.27 0.03 0.22 -0.14 -0.01 -0.11 8 1 -0.08 -0.02 0.25 -0.10 -0.03 0.26 0.15 0.05 -0.43 9 1 0.17 -0.19 -0.05 0.04 -0.05 -0.02 0.19 -0.20 -0.05 10 6 -0.02 0.00 -0.02 0.00 0.05 0.00 0.03 0.03 -0.04 11 1 -0.10 -0.03 0.27 -0.01 0.01 0.02 -0.16 -0.04 0.46 12 1 0.13 0.26 -0.04 -0.16 -0.32 0.04 -0.18 -0.37 0.04 13 1 0.19 -0.21 -0.06 0.23 -0.24 -0.07 -0.05 0.07 0.01 14 6 0.02 -0.02 -0.01 0.01 0.00 0.03 -0.03 -0.03 0.00 15 1 0.14 0.28 -0.04 -0.01 -0.03 0.01 0.15 0.32 -0.04 16 1 -0.10 -0.03 0.30 0.07 0.02 -0.20 0.03 0.00 -0.10 17 1 -0.24 -0.03 -0.20 -0.19 -0.02 -0.16 0.20 0.02 0.17 40 41 42 A A A Frequencies -- 3157.7394 3158.0890 3158.1782 Red. masses -- 1.1044 1.1040 1.1038 Frc consts -- 6.4882 6.4875 6.4865 IR Inten -- 0.0340 0.0053 0.0133 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.01 -0.04 0.01 -0.01 0.04 0.00 0.02 3 1 0.20 0.41 -0.06 0.01 0.04 -0.01 -0.06 -0.14 0.02 4 1 0.23 0.02 0.19 0.29 0.03 0.25 -0.30 -0.03 -0.25 5 1 -0.11 0.11 0.03 0.22 -0.25 -0.07 -0.15 0.17 0.05 6 6 0.02 0.00 0.05 0.05 -0.03 -0.01 0.03 -0.01 -0.01 7 1 -0.34 -0.04 -0.27 -0.25 -0.03 -0.21 -0.10 -0.01 -0.09 8 1 0.13 0.04 -0.34 -0.05 -0.02 0.18 -0.04 -0.01 0.11 9 1 -0.04 0.05 0.02 -0.34 0.38 0.10 -0.17 0.19 0.05 10 6 -0.01 0.01 0.01 0.01 0.04 -0.01 -0.03 0.03 0.03 11 1 0.04 0.01 -0.11 -0.05 -0.01 0.14 0.12 0.04 -0.34 12 1 -0.02 -0.03 0.01 -0.14 -0.29 0.04 -0.03 -0.05 0.01 13 1 0.10 -0.11 -0.03 0.13 -0.13 -0.04 0.29 -0.31 -0.08 14 6 0.02 0.03 -0.04 -0.01 -0.02 0.03 -0.03 -0.02 -0.04 15 1 -0.16 -0.33 0.04 0.11 0.22 -0.02 0.11 0.23 -0.04 16 1 -0.13 -0.03 0.38 0.10 0.02 -0.27 -0.08 -0.02 0.19 17 1 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.36 0.03 0.29 43 44 45 A A A Frequencies -- 3159.7466 3159.8983 3159.9476 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4976 6.4983 6.4984 IR Inten -- 3.6887 3.6547 3.7005 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 0.00 0.02 0.02 0.01 0.05 0.00 0.02 3 1 -0.17 -0.33 0.05 -0.09 -0.19 0.03 -0.06 -0.15 0.02 4 1 -0.02 0.01 -0.01 -0.17 -0.01 -0.14 -0.34 -0.04 -0.29 5 1 0.24 -0.25 -0.07 0.01 -0.01 0.00 -0.19 0.21 0.06 6 6 -0.02 0.01 -0.01 0.00 0.01 0.05 0.04 -0.02 0.00 7 1 0.14 0.02 0.12 -0.22 -0.02 -0.17 -0.21 -0.03 -0.18 8 1 -0.01 0.00 0.01 0.13 0.04 -0.38 -0.05 -0.02 0.15 9 1 0.12 -0.14 -0.04 0.08 -0.09 -0.02 -0.28 0.31 0.08 10 6 0.00 0.06 -0.01 -0.03 0.01 0.03 0.03 -0.01 -0.03 11 1 -0.04 0.00 0.13 0.11 0.03 -0.32 -0.11 -0.03 0.32 12 1 -0.22 -0.44 0.06 0.00 0.02 0.00 -0.03 -0.08 0.00 13 1 0.25 -0.26 -0.07 0.20 -0.22 -0.05 -0.18 0.20 0.05 14 6 0.03 0.03 -0.03 0.02 0.00 0.06 0.03 0.03 0.01 15 1 -0.16 -0.35 0.04 -0.01 -0.04 0.01 -0.15 -0.31 0.04 16 1 -0.11 -0.02 0.31 0.16 0.04 -0.42 -0.02 0.00 0.08 17 1 -0.03 0.00 -0.04 -0.37 -0.04 -0.30 -0.21 -0.02 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.31917 545.44693 545.48723 X 1.00000 0.00028 0.00144 Y -0.00028 1.00000 -0.00137 Z -0.00144 0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15879 0.15878 Rotational constants (GHZ): 3.30951 3.30874 3.30849 Zero-point vibrational energy 400883.6 (Joules/Mol) 95.81349 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.80 272.79 275.88 278.25 317.16 (Kelvin) 318.72 385.39 386.45 387.48 883.55 1084.80 1085.41 1087.17 1180.43 1181.98 1183.73 1397.46 1398.64 1456.86 1457.30 1457.64 1956.42 1956.94 1958.72 1997.04 2090.66 2091.14 2091.81 2101.64 2102.63 2129.80 2130.31 2130.91 4408.31 4408.38 4408.70 4411.50 4542.58 4542.97 4543.28 4543.78 4543.91 4546.16 4546.38 4546.45 Zero-point correction= 0.152689 (Hartree/Particle) Thermal correction to Energy= 0.161232 Thermal correction to Enthalpy= 0.162176 Thermal correction to Gibbs Free Energy= 0.121124 Sum of electronic and zero-point Energies= -500.674317 Sum of electronic and thermal Energies= -500.665774 Sum of electronic and thermal Enthalpies= -500.664830 Sum of electronic and thermal Free Energies= -500.705882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.175 30.319 86.401 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.397 24.357 20.375 Vibration 1 0.620 1.897 2.612 Vibration 2 0.633 1.854 2.232 Vibration 3 0.634 1.851 2.211 Vibration 4 0.635 1.849 2.195 Vibration 5 0.647 1.810 1.955 Vibration 6 0.648 1.808 1.947 Vibration 7 0.673 1.732 1.610 Vibration 8 0.673 1.731 1.605 Vibration 9 0.674 1.730 1.601 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.193540D-55 -55.713229 -128.284451 Total V=0 0.329959D+15 14.518460 33.429991 Vib (Bot) 0.392942D-68 -68.405671 -157.509879 Vib (Bot) 1 0.130758D+01 0.116469 0.268180 Vib (Bot) 2 0.105573D+01 0.023554 0.054236 Vib (Bot) 3 0.104311D+01 0.018331 0.042209 Vib (Bot) 4 0.103362D+01 0.014359 0.033063 Vib (Bot) 5 0.897158D+00 -0.047131 -0.108523 Vib (Bot) 6 0.892357D+00 -0.049461 -0.113889 Vib (Bot) 7 0.722291D+00 -0.141288 -0.325327 Vib (Bot) 8 0.720027D+00 -0.142651 -0.328467 Vib (Bot) 9 0.717854D+00 -0.143964 -0.331488 Vib (Bot) 10 0.239622D+00 -0.620474 -1.428693 Vib (V=0) 0.669913D+02 1.826019 4.204563 Vib (V=0) 1 0.189992D+01 0.278735 0.641811 Vib (V=0) 2 0.166815D+01 0.222235 0.511715 Vib (V=0) 3 0.165676D+01 0.219258 0.504861 Vib (V=0) 4 0.164820D+01 0.217010 0.499683 Vib (V=0) 5 0.152708D+01 0.183862 0.423357 Vib (V=0) 6 0.152289D+01 0.182668 0.420609 Vib (V=0) 7 0.137847D+01 0.139396 0.320972 Vib (V=0) 8 0.137661D+01 0.138810 0.319621 Vib (V=0) 9 0.137482D+01 0.138247 0.318325 Vib (V=0) 10 0.105445D+01 0.023027 0.053023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144192D+06 5.158940 11.878899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000036640 0.000010351 -0.000128393 2 6 0.000047573 0.000002218 0.000031260 3 1 -0.000003560 -0.000010715 -0.000020638 4 1 -0.000004448 0.000007052 -0.000000781 5 1 -0.000017376 0.000024585 0.000023726 6 6 -0.000024690 0.000063848 0.000005605 7 1 0.000008476 -0.000033700 0.000002788 8 1 0.000018799 0.000004457 -0.000028151 9 1 0.000007313 -0.000025001 0.000037846 10 6 -0.000039384 -0.000032496 0.000025045 11 1 0.000027308 0.000003438 -0.000017170 12 1 -0.000037112 0.000006682 0.000053691 13 1 0.000016889 0.000006288 -0.000023434 14 6 0.000014597 -0.000028351 0.000007929 15 1 -0.000036191 -0.000025504 0.000046557 16 1 0.000005328 0.000035594 -0.000000966 17 1 -0.000020161 -0.000008747 -0.000014916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128393 RMS 0.000031046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00091 0.00144 0.00147 0.00149 0.00412 Eigenvalues --- 0.00417 0.00707 0.00711 0.00716 0.03862 Eigenvalues --- 0.03867 0.03875 0.03917 0.05224 0.05230 Eigenvalues --- 0.05235 0.06182 0.06185 0.09881 0.09883 Eigenvalues --- 0.09889 0.10163 0.10170 0.10176 0.11142 Eigenvalues --- 0.11145 0.15976 0.15978 0.16000 0.20331 Eigenvalues --- 0.35701 0.35736 0.35792 0.56662 0.64895 Eigenvalues --- 0.64951 0.65027 0.72728 0.72738 0.72755 Eigenvalues --- 0.83494 0.83531 0.83551 0.86526 0.86532 Angle between quadratic step and forces= 71.99 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000081 -0.000186 -0.058090 -0.000128 0.058132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00002 0.00004 0.00000 0.00001 0.00002 0.00004 Y1 0.00008 0.00001 0.00000 0.00039 0.00047 0.00055 Z1 0.00036 -0.00013 0.00000 -0.00100 -0.00118 -0.00082 X2 -1.13596 0.00005 0.00000 0.00204 0.00245 -1.13351 Y2 0.31316 0.00000 0.00000 0.00040 0.00041 0.31357 Z2 -3.22364 0.00003 0.00000 -0.00143 -0.00176 -3.22540 X3 -2.03942 0.00000 0.00000 0.00850 0.00886 -2.03056 Y3 2.15397 -0.00001 0.00000 0.00315 0.00312 2.15709 Z3 -3.47600 -0.00002 0.00000 -0.00440 -0.00486 -3.48086 X4 0.44337 0.00000 0.00000 0.00172 0.00231 0.44567 Y4 0.15163 0.00001 0.00000 -0.00693 -0.00687 0.14476 Z4 -4.54584 0.00000 0.00000 -0.00089 -0.00103 -4.54686 X5 -2.51091 -0.00002 0.00000 -0.00341 -0.00289 -2.51381 Y5 -1.17354 0.00002 0.00000 0.00495 0.00490 -1.16865 Z5 -3.63331 0.00002 0.00000 0.00049 -0.00001 -3.63332 X6 1.49465 -0.00002 0.00000 -0.00045 -0.00036 1.49428 Y6 -3.06478 0.00006 0.00000 0.00059 0.00074 -3.06404 Z6 0.39391 0.00001 0.00000 0.00178 0.00181 0.39572 X7 3.09370 0.00001 0.00000 -0.00832 -0.00806 3.08564 Y7 -3.23966 -0.00003 0.00000 -0.00733 -0.00713 -3.24678 Z7 -0.90263 0.00000 0.00000 -0.00686 -0.00663 -0.90926 X8 2.17499 0.00002 0.00000 0.01133 0.01118 2.18617 Y8 -3.27323 0.00000 0.00000 0.00860 0.00879 -3.26444 Z8 2.33361 -0.00003 0.00000 -0.00151 -0.00139 2.33222 X9 0.13510 0.00001 0.00000 -0.00417 -0.00397 0.13113 Y9 -4.56760 -0.00003 0.00000 -0.00025 -0.00016 -4.56776 Z9 -0.00801 0.00004 0.00000 0.01741 0.01727 0.00926 X10 -2.64180 -0.00004 0.00000 -0.00064 -0.00093 -2.64273 Y10 0.27319 -0.00003 0.00000 -0.00140 -0.00141 0.27178 Z10 2.17478 0.00003 0.00000 -0.00116 -0.00169 2.17310 X11 -1.97418 0.00003 0.00000 -0.00040 -0.00092 -1.97510 Y11 0.08701 0.00000 0.00000 -0.00789 -0.00787 0.07915 Z11 4.12106 -0.00002 0.00000 -0.00188 -0.00232 4.11875 X12 -3.55236 -0.00004 0.00000 0.00080 0.00046 -3.55189 Y12 2.11393 0.00001 0.00000 0.00010 0.00005 2.11397 Z12 1.94855 0.00005 0.00000 0.00500 0.00434 1.95289 X13 -4.02499 0.00002 0.00000 -0.00185 -0.00202 -4.02701 Y13 -1.21313 0.00001 0.00000 0.00095 0.00088 -1.21226 Z13 1.79262 -0.00002 0.00000 -0.00573 -0.00642 1.78620 X14 2.28302 0.00001 0.00000 -0.00088 -0.00107 2.28195 Y14 2.47839 -0.00003 0.00000 0.00058 0.00077 2.47916 Z14 0.65471 0.00001 0.00000 0.00061 0.00069 0.65540 X15 1.39887 -0.00004 0.00000 -0.00505 -0.00528 1.39360 Y15 4.33086 -0.00003 0.00000 -0.00012 0.00002 4.33088 Z15 0.42002 0.00005 0.00000 0.01093 0.01088 0.43090 X16 2.97620 0.00001 0.00000 0.00608 0.00566 2.98186 Y16 2.30346 0.00004 0.00000 -0.00496 -0.00474 2.29873 Z16 2.59313 0.00000 0.00000 -0.00241 -0.00223 2.59090 X17 3.87989 -0.00002 0.00000 -0.00542 -0.00543 3.87446 Y17 2.32538 -0.00001 0.00000 0.00779 0.00803 2.33341 Z17 -0.64720 -0.00001 0.00000 -0.00577 -0.00548 -0.65268 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.017271 0.001800 NO RMS Displacement 0.005167 0.001200 NO Predicted change in Energy=-1.251860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-011|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| HMR17|10-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||p(ch3)4 opt||1,1|P,0.00001,0.000042,0.00019|C,-0.601122,0.165 716,-1.705876|H,-1.079215,1.139834,-1.839419|H,0.234619,0.080238,-2.40 5553|H,-1.328718,-0.621012,-1.922666|C,0.790933,-1.621813,0.208448|H,1 .637116,-1.714353,-0.477652|H,1.150956,-1.732117,1.234894|H,0.071492,- 2.417072,-0.00424|C,-1.397981,0.144566,1.150846|H,-1.044692,0.046045,2 .180772|H,-1.879827,1.118641,1.031126|H,-2.129934,-0.641963,0.948614|C ,1.208122,1.311509,0.346459|H,0.740252,2.291792,0.222265|H,1.574938,1. 21894,1.372223|H,2.05315,1.23054,-0.342483||Version=EM64W-G09RevD.01|S 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TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 12:21:28 2019.