Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6804. 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-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ml5816\Labs\Inorg Comp\Solvents\mln_nch34_freq.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; -------------------- [N(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.85928 -1.23225 -0.1483 H -1.90777 -0.94159 -0.07979 H -0.66005 -1.68671 -1.11901 H -0.61266 -1.93259 0.64997 C -0.26613 0.64065 1.34068 H -0.02436 -0.07408 2.12759 H 0.35862 1.5288 1.4376 H -1.31932 0.91657 1.39711 C 1.45601 -0.38775 -0.09225 H 1.6375 -0.84922 -1.06314 H 2.06736 0.50842 0.01578 H 1.68431 -1.09438 0.70591 C -0.3306 0.97935 -1.10014 H -1.38326 1.2527 -1.02467 H 0.29474 1.86478 -0.98402 H -0.13513 0.50743 -2.06326 N 0. -0.00002 -0.00001 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 6 0 -0.859277 -1.232248 -0.148296 2 1 0 -1.907766 -0.941587 -0.079791 3 1 0 -0.660046 -1.686713 -1.119009 4 1 0 -0.612663 -1.932587 0.649966 5 6 0 -0.266131 0.640652 1.340683 6 1 0 -0.024355 -0.074077 2.127589 7 1 0 0.358620 1.528799 1.437599 8 1 0 -1.319319 0.916565 1.397113 9 6 0 1.456007 -0.387747 -0.092254 10 1 0 1.637500 -0.849222 -1.063137 11 1 0 2.067358 0.508415 0.015775 12 1 0 1.684307 -1.094385 0.705905 13 6 0 -0.330596 0.979350 -1.100136 14 1 0 -1.383257 1.252702 -1.024666 15 1 0 0.294736 1.864782 -0.984017 16 1 0 -0.135129 0.507430 -2.063257 17 7 0 -0.000001 -0.000023 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090190 1.786615 0.000000 4 H 1.090191 1.786594 1.786609 0.000000 5 C 2.465083 2.686297 3.409088 2.686770 0.000000 6 H 2.686654 3.028587 3.680366 2.446127 1.090190 7 H 3.409064 3.679916 4.232427 3.680346 1.090189 8 H 2.686508 2.445454 3.680023 3.029069 1.090191 9 C 2.465129 3.409085 2.686860 2.686413 2.465091 10 H 2.686548 3.680273 2.446064 3.028471 3.409089 11 H 3.409108 4.232405 3.680361 3.680109 2.686641 12 H 2.686724 3.680170 3.029382 2.445768 2.686541 13 C 2.465090 2.686739 2.686408 3.409076 2.465050 14 H 2.686551 2.445977 3.028547 3.680255 2.686532 15 H 3.409072 3.680264 3.680074 4.232409 2.686503 16 H 2.686623 3.029196 2.445691 3.680122 3.409064 17 N 1.509544 2.128961 2.129025 2.128996 1.509549 6 7 8 9 10 6 H 0.000000 7 H 1.786608 0.000000 8 H 1.786589 1.786603 0.000000 9 C 2.686552 2.686607 3.409088 0.000000 10 H 3.680128 3.680244 4.232448 1.090189 0.000000 11 H 3.028914 2.445926 3.680253 1.090196 1.786619 12 H 2.445760 3.028847 3.680144 1.090191 1.786562 13 C 3.409062 2.686450 2.686590 2.465103 2.686717 14 H 3.680172 3.028715 2.445831 3.409089 3.680290 15 H 3.680093 2.445647 3.028873 2.686574 3.029042 16 H 4.232447 3.680078 3.680198 2.686617 2.446009 17 N 2.129024 2.128994 2.129009 1.509569 2.129036 11 12 13 14 15 11 H 0.000000 12 H 1.786610 0.000000 13 C 2.686489 3.409105 0.000000 14 H 3.680112 4.232451 1.090189 0.000000 15 H 2.445711 3.680138 1.090190 1.786604 0.000000 16 H 3.028750 3.680274 1.090192 1.786596 1.786602 17 N 2.129021 2.129045 1.509552 2.129001 2.129001 16 17 16 H 0.000000 17 N 2.129030 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] 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 6 0 0.855422 1.235113 -0.146742 2 1 0 1.904835 0.947536 -0.079384 3 1 0 0.654196 1.690611 -1.116559 4 1 0 0.607175 1.933344 0.652859 5 6 0 0.268926 -0.642106 1.339429 6 1 0 0.025466 0.070548 2.127696 7 1 0 -0.353053 -1.532318 1.435228 8 1 0 1.322985 -0.914901 1.394735 9 6 0 -1.457240 0.383460 -0.090689 10 1 0 -1.640750 0.846022 -1.060675 11 1 0 -2.065788 -0.514745 0.016202 12 1 0 -1.687192 1.088045 0.708809 13 6 0 0.332889 -0.976473 -1.102001 14 1 0 1.386426 -1.246740 -1.027650 15 1 0 -0.289667 -1.864003 -0.986993 16 1 0 0.135379 -0.503521 -2.064198 17 7 0 0.000001 0.000023 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168608 4.6167986 4.6167226 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0768303507 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= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473790. 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) = -214.181276577 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 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=43403637. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 2.11D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.93D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 8.87D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.54D-06 2.93D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.41D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.44D-13 1.25D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.36D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 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) 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 -- -14.64879 -10.41436 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02632 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29163 0.29164 0.29164 0.29679 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54825 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73118 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27484 1.27489 1.27491 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58813 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63903 1.63904 1.69268 1.69270 Alpha virt. eigenvalues -- 1.69272 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86849 1.86850 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92354 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21819 2.21821 Alpha virt. eigenvalues -- 2.40716 2.40716 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47832 2.47833 2.47834 2.66401 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71254 2.71255 2.75259 Alpha virt. eigenvalues -- 2.75261 2.75262 2.95976 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20520 3.20520 3.23320 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33170 4.33170 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64879 -10.41436 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 0.87097 0.16867 -0.15815 0.41710 2 2S -0.00003 0.04404 0.00850 -0.00794 0.02033 3 2PX -0.00015 -0.00048 0.00003 0.00004 -0.00018 4 2PY -0.00022 -0.00063 -0.00021 0.00012 -0.00024 5 2PZ 0.00003 0.00006 -0.00003 -0.00016 0.00002 6 3S -0.00017 -0.01497 -0.00277 0.00247 -0.00416 7 3PX 0.00004 0.00116 -0.00106 0.00028 -0.00017 8 3PY 0.00005 0.00112 0.00109 -0.00025 -0.00041 9 3PZ -0.00001 -0.00001 0.00039 0.00152 0.00015 10 4XX 0.00010 -0.00774 -0.00138 0.00137 -0.00388 11 4YY 0.00019 -0.00776 -0.00160 0.00142 -0.00385 12 4ZZ 0.00001 -0.00764 -0.00152 0.00145 -0.00387 13 4XY 0.00014 -0.00010 0.00001 0.00000 0.00001 14 4XZ -0.00002 0.00001 -0.00001 -0.00003 0.00000 15 4YZ -0.00002 0.00001 -0.00003 -0.00012 -0.00001 16 2 H 1S -0.00002 -0.00003 0.00014 -0.00004 -0.00016 17 2S -0.00004 0.00208 0.00118 -0.00066 0.00082 18 3PX 0.00004 0.00013 0.00001 -0.00002 0.00006 19 3PY 0.00003 -0.00011 -0.00005 0.00001 0.00001 20 3PZ 0.00000 0.00001 -0.00003 -0.00010 -0.00001 21 3 H 1S -0.00002 0.00003 -0.00003 0.00017 -0.00014 22 2S -0.00004 0.00239 0.00030 0.00041 0.00094 23 3PX 0.00002 -0.00010 0.00006 0.00001 0.00000 24 3PY 0.00005 0.00001 -0.00005 -0.00004 0.00004 25 3PZ -0.00002 -0.00015 -0.00007 0.00002 -0.00004 26 4 H 1S -0.00002 0.00001 -0.00013 -0.00009 -0.00016 27 2S -0.00004 0.00229 -0.00020 -0.00092 0.00085 28 3PX 0.00002 -0.00011 0.00004 -0.00003 0.00000 29 3PY 0.00005 0.00005 0.00000 0.00004 0.00005 30 3PZ 0.00001 0.00013 0.00006 -0.00007 0.00003 31 5 C 1S 0.00000 -0.11165 -0.14408 0.78005 0.58679 32 2S -0.00003 -0.00571 -0.00734 0.03956 0.02892 33 2PX -0.00005 -0.00010 0.00012 -0.00013 -0.00008 34 2PY 0.00011 -0.00014 -0.00015 0.00027 0.00020 35 2PZ -0.00024 0.00007 0.00006 -0.00066 -0.00040 36 3S -0.00017 0.00216 0.00268 -0.01389 -0.00712 37 3PX 0.00001 0.00113 -0.00106 0.00029 -0.00005 38 3PY -0.00003 0.00110 0.00111 -0.00030 -0.00003 39 3PZ 0.00006 -0.00003 0.00036 0.00160 -0.00015 40 4XX 0.00002 0.00093 0.00131 -0.00682 -0.00537 41 4YY 0.00006 0.00104 0.00129 -0.00683 -0.00537 42 4ZZ 0.00022 0.00096 0.00119 -0.00699 -0.00537 43 4XY -0.00002 0.00006 -0.00004 0.00002 0.00000 44 4XZ 0.00005 -0.00006 0.00007 -0.00003 0.00000 45 4YZ -0.00011 -0.00008 -0.00008 0.00006 0.00001 46 6 H 1S -0.00002 -0.00007 -0.00016 -0.00001 -0.00014 47 2S -0.00004 -0.00060 -0.00112 0.00184 0.00135 48 3PX 0.00000 -0.00008 0.00005 -0.00006 -0.00001 49 3PY -0.00001 -0.00006 -0.00003 0.00014 0.00005 50 3PZ 0.00005 0.00001 0.00001 0.00005 0.00006 51 7 H 1S -0.00002 0.00014 0.00001 0.00006 -0.00016 52 2S -0.00004 0.00049 -0.00030 0.00221 0.00127 53 3PX 0.00000 0.00000 0.00010 -0.00010 -0.00005 54 3PY -0.00003 0.00003 -0.00004 -0.00011 -0.00007 55 3PZ 0.00004 -0.00001 -0.00003 -0.00007 0.00001 56 8 H 1S -0.00002 -0.00011 0.00012 0.00004 -0.00015 57 2S -0.00004 -0.00081 0.00026 0.00210 0.00132 58 3PX 0.00002 -0.00004 -0.00004 0.00014 0.00008 59 3PY -0.00002 -0.00008 -0.00004 -0.00003 -0.00002 60 3PZ 0.00004 0.00000 -0.00003 -0.00008 0.00001 61 9 C 1S 0.00000 -0.41281 0.72397 -0.27504 0.46457 62 2S -0.00003 -0.02095 0.03661 -0.01385 0.02273 63 2PX 0.00026 -0.00041 0.00062 -0.00022 0.00033 64 2PY -0.00007 -0.00003 -0.00024 0.00008 -0.00007 65 2PZ 0.00002 -0.00002 -0.00001 -0.00016 0.00001 66 3S -0.00017 0.00741 -0.01246 0.00451 -0.00499 67 3PX -0.00006 0.00119 -0.00109 0.00026 0.00030 68 3PY 0.00002 0.00107 0.00111 -0.00026 -0.00024 69 3PZ 0.00000 0.00000 0.00038 0.00152 0.00014 70 4XX 0.00025 0.00375 -0.00648 0.00246 -0.00428 71 4YY 0.00003 0.00359 -0.00638 0.00242 -0.00429 72 4ZZ 0.00001 0.00357 -0.00637 0.00246 -0.00429 73 4XY -0.00007 0.00008 0.00011 -0.00003 -0.00002 74 4XZ 0.00002 0.00000 0.00002 0.00011 0.00001 75 4YZ 0.00000 -0.00001 -0.00002 -0.00007 0.00000 76 10 H 1S -0.00002 -0.00008 0.00002 0.00016 -0.00013 77 2S -0.00004 -0.00139 0.00194 0.00006 0.00108 78 3PX -0.00005 -0.00006 0.00003 0.00001 -0.00002 79 3PY 0.00002 -0.00010 -0.00001 -0.00005 0.00003 80 3PZ -0.00002 0.00005 -0.00015 0.00004 -0.00005 81 11 H 1S -0.00002 0.00012 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0.00040 0.00041 0.00019 128 3PY -0.00080 0.00242 0.00001 0.00019 0.00011 129 3PZ 0.00170 -0.00053 0.00019 0.00005 0.00046 130 4XX -0.00001 -0.00004 0.00000 0.00000 -0.00003 131 4YY 0.00001 -0.00010 -0.00002 0.00000 0.00000 132 4ZZ -0.00008 0.00006 0.00001 -0.00001 -0.00006 133 4XY -0.00002 0.00000 -0.00002 -0.00001 0.00001 134 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00002 135 4YZ 0.00000 -0.00005 0.00001 0.00002 0.00009 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00047 109 3PY 0.00000 0.00000 0.00000 0.00015 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 111 15 H 1S -0.00040 -0.00527 0.00006 0.00003 0.00000 112 2S -0.00527 -0.01262 0.00006 0.00011 0.00000 113 3PX 0.00009 0.00024 0.00001 0.00000 0.00000 114 3PY -0.00001 -0.00007 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00002 0.00002 0.00005 117 2S -0.00527 -0.01262 -0.00005 0.00005 0.00017 118 3PX 0.00007 0.00022 0.00000 0.00000 0.00000 119 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00001 -0.00006 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00014 -0.00242 0.00000 0.00000 0.00000 124 2PY -0.00009 -0.00150 0.00000 0.00000 0.00000 125 2PZ -0.00006 -0.00085 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00004 0.00002 0.00003 127 3PX -0.00121 -0.00540 0.00000 0.00002 0.00002 128 3PY -0.00163 -0.00430 -0.00001 0.00003 0.00006 129 3PZ -0.00134 -0.00290 -0.00001 0.00005 0.00001 130 4XX 0.00004 0.00049 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00008 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 133 4XY 0.00006 0.00017 0.00000 0.00000 0.00000 134 4XZ 0.00004 0.00008 0.00000 0.00000 0.00000 135 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09196 0.10133 113 3PX 0.00000 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00038 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00005 117 2S -0.00527 -0.01262 -0.00003 0.00003 0.00018 118 3PX 0.00001 0.00005 0.00000 0.00000 0.00000 119 3PY 0.00006 0.00017 0.00000 0.00000 0.00000 120 3PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00001 -0.00017 0.00000 0.00000 0.00000 124 2PY -0.00023 -0.00383 0.00000 0.00001 0.00001 125 2PZ -0.00005 -0.00076 0.00000 0.00001 0.00000 126 3S -0.00204 -0.00466 -0.00001 -0.00001 0.00003 127 3PX 0.00004 -0.00024 -0.00001 0.00000 0.00000 128 3PY -0.00295 -0.00969 -0.00001 0.00007 0.00008 129 3PZ -0.00127 -0.00267 -0.00001 0.00005 0.00001 130 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 131 4YY 0.00010 0.00061 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00028 0.00000 0.00000 0.00000 133 4XY 0.00001 0.00005 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00004 0.00002 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09196 0.10134 118 3PX 0.00000 0.00000 0.00014 119 3PY 0.00000 0.00000 0.00000 0.00016 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY -0.00001 -0.00009 0.00000 0.00000 0.00000 125 2PZ -0.00028 -0.00468 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 0.00000 0.00002 -0.00001 127 3PX -0.00004 -0.00005 -0.00001 0.00000 0.00000 128 3PY -0.00049 -0.00068 0.00000 -0.00003 0.00002 129 3PZ -0.00365 -0.01187 0.00000 0.00005 0.00012 130 4XX 0.00000 -0.00012 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00027 0.00000 0.00000 0.00000 132 4ZZ 0.00015 0.00083 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40083 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53110 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53110 126 3S -0.03896 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64207 127 3PX 0.00000 0.18058 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18059 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00158 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00010 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00016 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00134 132 4ZZ -0.00008 0.00152 133 4XY 0.00000 0.00000 0.00122 134 4XZ 0.00000 0.00000 0.00000 0.00097 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.69946 4 2PY 0.62725 5 2PZ 0.76407 6 3S 0.60787 7 3PX 0.27310 8 3PY 0.18887 9 3PZ 0.34860 10 4XX -0.00675 11 4YY -0.00779 12 4ZZ -0.00831 13 4XY 0.01074 14 4XZ 0.00231 15 4YZ 0.00939 16 2 H 1S 0.52576 17 2S 0.28074 18 3PX 0.00779 19 3PY 0.00178 20 3PZ 0.00229 21 3 H 1S 0.52575 22 2S 0.28073 23 3PX 0.00205 24 3PY 0.00305 25 3PZ 0.00676 26 4 H 1S 0.52576 27 2S 0.28074 28 3PX 0.00211 29 3PY 0.00458 30 3PZ 0.00516 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.75946 34 2PY 0.72852 35 2PZ 0.60281 36 3S 0.60781 37 3PX 0.34312 38 3PY 0.30702 39 3PZ 0.16033 40 4XX -0.00757 41 4YY -0.01041 42 4ZZ -0.00434 43 4XY 0.00699 44 4XZ 0.00356 45 4YZ 0.01138 46 6 H 1S 0.52576 47 2S 0.28075 48 3PX 0.00249 49 3PY 0.00413 50 3PZ 0.00524 51 7 H 1S 0.52577 52 2S 0.28076 53 3PX 0.00393 54 3PY 0.00624 55 3PZ 0.00169 56 8 H 1S 0.52577 57 2S 0.28077 58 3PX 0.00764 59 3PY 0.00260 60 3PZ 0.00162 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.57283 64 2PY 0.75266 65 2PZ 0.76529 66 3S 0.60786 67 3PX 0.12537 68 3PY 0.33523 69 3PZ 0.34995 70 4XX -0.00222 71 4YY -0.01068 72 4ZZ -0.00832 73 4XY 0.00918 74 4XZ 0.00358 75 4YZ 0.00806 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00178 79 3PY 0.00336 80 3PZ 0.00673 81 11 H 1S 0.52576 82 2S 0.28074 83 3PX 0.00381 84 3PY 0.00572 85 3PZ 0.00233 86 12 H 1S 0.52576 87 2S 0.28074 88 3PX 0.00192 89 3PY 0.00474 90 3PZ 0.00520 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.75596 94 2PY 0.67927 95 2PZ 0.65555 96 3S 0.60784 97 3PX 0.33906 98 3PY 0.24958 99 3PZ 0.22188 100 4XX -0.00755 101 4YY -0.00944 102 4ZZ -0.00632 103 4XY 0.00767 104 4XZ 0.00307 105 4YZ 0.01216 106 14 H 1S 0.52576 107 2S 0.28074 108 3PX 0.00767 109 3PY 0.00244 110 3PZ 0.00175 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00389 114 3PY 0.00622 115 3PZ 0.00176 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00238 119 3PY 0.00259 120 3PZ 0.00690 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82465 124 2PY 0.82466 125 2PZ 0.82466 126 3S 0.88676 127 3PX 0.41428 128 3PY 0.41428 129 3PZ 0.41430 130 4XX -0.00241 131 4YY -0.00399 132 4ZZ -0.00276 133 4XY 0.01099 134 4XZ 0.00853 135 4YZ 0.01170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928717 0.390111 0.390117 0.390112 -0.045890 -0.002985 2 H 0.390111 0.499902 -0.023028 -0.023043 -0.002989 -0.000389 3 H 0.390117 -0.023028 0.499846 -0.023027 0.003860 0.000010 4 H 0.390112 -0.023043 -0.023027 0.499896 -0.002986 0.003153 5 C -0.045890 -0.002989 0.003860 -0.002986 4.928628 0.390119 6 H -0.002985 -0.000389 0.000010 0.003153 0.390119 0.499895 7 H 0.003860 0.000011 -0.000192 0.000010 0.390116 -0.023038 8 H -0.002992 0.003158 0.000011 -0.000389 0.390117 -0.023031 9 C -0.045908 0.003861 -0.002989 -0.002987 -0.045905 -0.002990 10 H -0.002985 0.000010 0.003154 -0.000389 0.003860 0.000011 11 H 0.003860 -0.000192 0.000010 0.000011 -0.002988 -0.000389 12 H -0.002988 0.000010 -0.000388 0.003156 -0.002988 0.003155 13 C -0.045894 -0.002988 -0.002990 0.003860 -0.045906 0.003860 14 H -0.002987 0.003154 -0.000389 0.000010 -0.002989 0.000010 15 H 0.003860 0.000010 0.000011 -0.000192 -0.002989 0.000010 16 H -0.002988 -0.000388 0.003156 0.000010 0.003860 -0.000192 17 N 0.240673 -0.028849 -0.028828 -0.028842 0.240631 -0.028834 7 8 9 10 11 12 1 C 0.003860 -0.002992 -0.045908 -0.002985 0.003860 -0.002988 2 H 0.000011 0.003158 0.003861 0.000010 -0.000192 0.000010 3 H -0.000192 0.000011 -0.002989 0.003154 0.000010 -0.000388 4 H 0.000010 -0.000389 -0.002987 -0.000389 0.000011 0.003156 5 C 0.390116 0.390117 -0.045905 0.003860 -0.002988 -0.002988 6 H -0.023038 -0.023031 -0.002990 0.000011 -0.000389 0.003155 7 H 0.499933 -0.023042 -0.002985 0.000010 0.003154 -0.000389 8 H -0.023042 0.499919 0.003860 -0.000192 0.000010 0.000010 9 C -0.002985 0.003860 4.928733 0.390110 0.390116 0.390114 10 H 0.000010 -0.000192 0.390110 0.499897 -0.023030 -0.023040 11 H 0.003154 0.000010 0.390116 -0.023030 0.499874 -0.023031 12 H -0.000389 0.000010 0.390114 -0.023040 -0.023031 0.499885 13 C -0.002989 -0.002988 -0.045901 -0.002988 -0.002987 0.003860 14 H -0.000389 0.003155 0.003861 0.000010 0.000010 -0.000192 15 H 0.003156 -0.000389 -0.002989 -0.000389 0.003156 0.000010 16 H 0.000010 0.000010 -0.002987 0.003155 -0.000389 0.000010 17 N -0.028849 -0.028835 0.240653 -0.028835 -0.028837 -0.028839 13 14 15 16 17 1 C -0.045894 -0.002987 0.003860 -0.002988 0.240673 2 H -0.002988 0.003154 0.000010 -0.000388 -0.028849 3 H -0.002990 -0.000389 0.000011 0.003156 -0.028828 4 H 0.003860 0.000010 -0.000192 0.000010 -0.028842 5 C -0.045906 -0.002989 -0.002989 0.003860 0.240631 6 H 0.003860 0.000010 0.000010 -0.000192 -0.028834 7 H -0.002989 -0.000389 0.003156 0.000010 -0.028849 8 H -0.002988 0.003155 -0.000389 0.000010 -0.028835 9 C -0.045901 0.003861 -0.002989 -0.002987 0.240653 10 H -0.002988 0.000010 -0.000389 0.003155 -0.028835 11 H -0.002987 0.000010 0.003156 -0.000389 -0.028837 12 H 0.003860 -0.000192 0.000010 0.000010 -0.028839 13 C 4.928664 0.390113 0.390117 0.390111 0.240668 14 H 0.390113 0.499895 -0.023032 -0.023036 -0.028839 15 H 0.390117 -0.023032 0.499900 -0.023038 -0.028838 16 H 0.390111 -0.023036 -0.023038 0.499911 -0.028838 17 N 0.240668 -0.028839 -0.028838 -0.028838 6.780470 Mulliken charges: 1 1 C -0.195693 2 H 0.181639 3 H 0.181657 4 H 0.181637 5 C -0.195560 6 H 0.181624 7 H 0.181612 8 H 0.181607 9 C -0.195667 10 H 0.181630 11 H 0.181644 12 H 0.181644 13 C -0.195623 14 H 0.181634 15 H 0.181625 16 H 0.181622 17 N -0.397032 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349240 5 C 0.349283 9 C 0.349251 13 C 0.349259 17 N -0.397032 APT charges: 1 1 C 0.190834 2 H 0.049925 3 H 0.049979 4 H 0.049962 5 C 0.190870 6 H 0.049921 7 H 0.049943 8 H 0.049975 9 C 0.190896 10 H 0.049955 11 H 0.049963 12 H 0.049936 13 C 0.190816 14 H 0.049954 15 H 0.049932 16 H 0.049983 17 N -0.362844 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340701 5 C 0.340708 9 C 0.340750 13 C 0.340685 17 N -0.362844 Electronic spatial extent (au): = 447.1683 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8372 ZZ= -25.8376 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0001 ZZ= -0.0003 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8985 YYY= 0.2778 ZZZ= 0.3940 XYY= 0.5647 XXY= 0.5822 XXZ= -0.1203 XZZ= 0.3328 YZZ= -0.8583 YYZ= -0.2746 XYZ= 0.0077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6927 YYYY= -176.4656 ZZZZ= -171.2088 XXXY= -1.9170 XXXZ= 0.7252 YYYX= 4.7633 YYYZ= 1.6171 ZZZX= 0.8236 ZZZY= -0.9982 XXYY= -57.0757 XXZZ= -62.3275 YYZZ= -55.5499 XXYZ= -0.6191 YYXZ= -1.5495 ZZXY= -2.8473 N-N= 2.130768303507D+02 E-N=-9.116140969953D+02 KE= 2.120108890103D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648786 21.960539 2 O -10.414355 15.884865 3 O -10.414353 15.884872 4 O -10.414351 15.884851 5 O -10.414334 15.881014 6 O -1.196364 1.779362 7 O -0.925524 1.425032 8 O -0.925519 1.425031 9 O -0.925513 1.425039 10 O -0.807443 1.477560 11 O -0.698922 1.209716 12 O -0.698918 1.209722 13 O -0.698916 1.209731 14 O -0.622458 1.005175 15 O -0.622456 1.005176 16 O -0.580350 1.123459 17 O -0.580346 1.123462 18 O -0.580343 1.123460 19 O -0.579325 1.322450 20 O -0.579321 1.322465 21 O -0.579318 1.322461 22 V -0.133037 1.098046 23 V -0.068668 1.893940 24 V -0.066643 1.237576 25 V -0.066636 1.237547 26 V -0.066634 1.237556 27 V -0.026330 1.422794 28 V -0.026326 1.422778 29 V -0.026325 1.422817 30 V -0.011620 0.925538 31 V -0.011614 0.925554 32 V -0.004287 1.250512 33 V -0.004283 1.250528 34 V -0.004279 1.250569 35 V 0.038858 1.082415 36 V 0.038859 1.082410 37 V 0.038862 1.082418 38 V 0.291628 1.860464 39 V 0.291639 1.860544 40 V 0.291641 1.860513 41 V 0.296786 1.612267 42 V 0.296796 1.612244 43 V 0.371253 2.561453 44 V 0.448420 1.799524 45 V 0.448424 1.799551 46 V 0.448428 1.799530 47 V 0.548228 2.690038 48 V 0.548239 2.690009 49 V 0.548249 2.690013 50 V 0.624783 2.184316 51 V 0.624798 2.184437 52 V 0.624805 2.184558 53 V 0.678503 2.039267 54 V 0.678509 2.039164 55 V 0.678515 2.039023 56 V 0.679607 2.465049 57 V 0.729998 2.008422 58 V 0.731177 2.542679 59 V 0.731187 2.542644 60 V 0.731192 2.542685 61 V 0.738265 2.409714 62 V 0.738268 2.409719 63 V 0.779142 2.514964 64 V 0.779147 2.514953 65 V 0.779151 2.514948 66 V 1.035909 2.366739 67 V 1.035913 2.366744 68 V 1.274842 2.475786 69 V 1.274886 2.475805 70 V 1.274910 2.475819 71 V 1.302820 2.559887 72 V 1.302823 2.559887 73 V 1.302828 2.559888 74 V 1.588131 3.270718 75 V 1.618691 3.118810 76 V 1.618696 3.118608 77 V 1.618704 3.118596 78 V 1.639032 2.948450 79 V 1.639040 2.948450 80 V 1.692682 3.372175 81 V 1.692701 3.372142 82 V 1.692715 3.372053 83 V 1.822237 2.892492 84 V 1.822241 2.892492 85 V 1.822250 2.892460 86 V 1.836580 2.834227 87 V 1.868471 3.234563 88 V 1.868487 3.234593 89 V 1.868503 3.234620 90 V 1.905962 3.698339 91 V 1.913135 3.202430 92 V 1.913146 3.202412 93 V 1.913150 3.202424 94 V 1.923544 3.138710 95 V 1.923545 3.138714 96 V 2.104992 3.465416 97 V 2.105003 3.465429 98 V 2.105011 3.465441 99 V 2.218187 3.347281 100 V 2.218195 3.347293 101 V 2.218206 3.347306 102 V 2.407156 3.679568 103 V 2.407163 3.679579 104 V 2.441364 3.627587 105 V 2.441373 3.627525 106 V 2.441380 3.627566 107 V 2.472249 3.568498 108 V 2.478321 3.769396 109 V 2.478328 3.769389 110 V 2.478336 3.769319 111 V 2.664013 3.788363 112 V 2.664027 3.788377 113 V 2.664035 3.788388 114 V 2.712540 4.020367 115 V 2.712547 4.020377 116 V 2.752594 4.201454 117 V 2.752609 4.201474 118 V 2.752618 4.201488 119 V 2.959762 4.909465 120 V 3.037556 4.951198 121 V 3.037567 4.951220 122 V 3.037571 4.951217 123 V 3.205192 5.056494 124 V 3.205195 5.056491 125 V 3.205203 5.056491 126 V 3.233205 5.098873 127 V 3.233212 5.098874 128 V 3.233223 5.098889 129 V 3.324386 5.146965 130 V 3.324388 5.146970 131 V 3.963045 10.540511 132 V 4.311207 10.095494 133 V 4.331702 10.115330 134 V 4.331704 10.115314 135 V 4.331713 10.115318 Total kinetic energy from orbitals= 2.120108890103D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.619 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.544 ******************************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: [N(CH3)4]+ frequency Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29168 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10842 4 C 1 S Ryd( 4S) 0.00001 4.13152 5 C 1 px Val( 2p) 1.12427 -0.28884 6 C 1 px Ryd( 3p) 0.00313 0.48396 7 C 1 py Val( 2p) 0.94701 -0.27510 8 C 1 py Ryd( 3p) 0.00319 0.43970 9 C 1 pz Val( 2p) 1.28296 -0.30115 10 C 1 pz Ryd( 3p) 0.00307 0.52354 11 C 1 dxy Ryd( 3d) 0.00109 2.04995 12 C 1 dxz Ryd( 3d) 0.00028 1.92330 13 C 1 dyz Ryd( 3d) 0.00082 2.24276 14 C 1 dx2y2 Ryd( 3d) 0.00066 2.10075 15 C 1 dz2 Ryd( 3d) 0.00092 2.18667 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47458 18 H 2 px Ryd( 2p) 0.00039 2.77757 19 H 2 py Ryd( 2p) 0.00005 2.15312 20 H 2 pz Ryd( 2p) 0.00006 2.17174 21 H 3 S Val( 1S) 0.72992 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00005 2.16245 24 H 3 py Ryd( 2p) 0.00014 2.24749 25 H 3 pz Ryd( 2p) 0.00030 2.69247 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00006 2.17295 29 H 4 py Ryd( 2p) 0.00023 2.41040 30 H 4 pz Ryd( 2p) 0.00021 2.51907 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11523 -0.47641 33 C 5 S Ryd( 3S) 0.00132 1.10845 34 C 5 S Ryd( 4S) 0.00001 4.13155 35 C 5 px Val( 2p) 1.27158 -0.30025 36 C 5 px Ryd( 3p) 0.00307 0.52074 37 C 5 py Val( 2p) 1.19563 -0.29436 38 C 5 py Ryd( 3p) 0.00310 0.50179 39 C 5 pz Val( 2p) 0.88698 -0.27044 40 C 5 pz Ryd( 3p) 0.00322 0.42475 41 C 5 dxy Ryd( 3d) 0.00071 2.18262 42 C 5 dxz Ryd( 3d) 0.00031 1.89698 43 C 5 dyz Ryd( 3d) 0.00107 2.16305 44 C 5 dx2y2 Ryd( 3d) 0.00064 2.13745 45 C 5 dz2 Ryd( 3d) 0.00104 2.12331 46 H 6 S Val( 1S) 0.72994 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00007 2.19865 49 H 6 py Ryd( 2p) 0.00016 2.42349 50 H 6 pz Ryd( 2p) 0.00028 2.48031 51 H 7 S Val( 1S) 0.72995 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47458 53 H 7 px Ryd( 2p) 0.00014 2.37658 54 H 7 py Ryd( 2p) 0.00029 2.60918 55 H 7 pz Ryd( 2p) 0.00006 2.11668 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00036 2.78873 59 H 8 py Ryd( 2p) 0.00009 2.20191 60 H 8 pz Ryd( 2p) 0.00006 2.11181 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11524 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10843 64 C 9 S Ryd( 4S) 0.00001 4.13151 65 C 9 px Val( 2p) 0.81339 -0.26474 66 C 9 px Ryd( 3p) 0.00324 0.40636 67 C 9 py Val( 2p) 1.25491 -0.29897 68 C 9 py Ryd( 3p) 0.00308 0.51656 69 C 9 pz Val( 2p) 1.28591 -0.30137 70 C 9 pz Ryd( 3p) 0.00307 0.52431 71 C 9 dxy Ryd( 3d) 0.00079 2.13044 72 C 9 dxz Ryd( 3d) 0.00026 1.90466 73 C 9 dyz Ryd( 3d) 0.00083 2.26470 74 C 9 dx2y2 Ryd( 3d) 0.00096 2.01836 75 C 9 dz2 Ryd( 3d) 0.00093 2.18521 76 H 10 S Val( 1S) 0.72994 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00008 2.12264 79 H 10 py Ryd( 2p) 0.00012 2.28817 80 H 10 pz Ryd( 2p) 0.00030 2.69162 81 H 11 S Val( 1S) 0.72993 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00020 2.32564 84 H 11 py Ryd( 2p) 0.00024 2.60075 85 H 11 pz Ryd( 2p) 0.00006 2.17600 86 H 12 S Val( 1S) 0.72993 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00009 2.13513 89 H 12 py Ryd( 2p) 0.00020 2.44662 90 H 12 pz Ryd( 2p) 0.00021 2.52068 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13152 95 C 13 px Val( 2p) 1.26300 -0.29959 96 C 13 px Ryd( 3p) 0.00308 0.51858 97 C 13 py Val( 2p) 1.07473 -0.28500 98 C 13 py Ryd( 3p) 0.00315 0.47160 99 C 13 pz Val( 2p) 1.01648 -0.28048 100 C 13 pz Ryd( 3p) 0.00317 0.45708 101 C 13 dxy Ryd( 3d) 0.00073 2.16730 102 C 13 dxz Ryd( 3d) 0.00032 1.90372 103 C 13 dyz Ryd( 3d) 0.00123 2.12159 104 C 13 dx2y2 Ryd( 3d) 0.00068 2.11472 105 C 13 dz2 Ryd( 3d) 0.00081 2.19607 106 H 14 S Val( 1S) 0.72994 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00036 2.78866 109 H 14 py Ryd( 2p) 0.00009 2.18484 110 H 14 pz Ryd( 2p) 0.00005 2.12893 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00014 2.37452 114 H 15 py Ryd( 2p) 0.00031 2.59599 115 H 15 pz Ryd( 2p) 0.00005 2.13193 116 H 16 S Val( 1S) 0.72994 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00006 2.18612 119 H 16 py Ryd( 2p) 0.00008 2.24777 120 H 16 pz Ryd( 2p) 0.00036 2.66854 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57274 124 N 17 S Ryd( 4S) 0.00000 3.84403 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77529 127 N 17 py Val( 2p) 1.34527 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77528 129 N 17 pz Val( 2p) 1.34527 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00094 2.00308 132 N 17 dxz Ryd( 3d) 0.00074 1.76794 133 N 17 dyz Ryd( 3d) 0.00100 2.07136 134 N 17 dx2y2 Ryd( 3d) 0.00091 1.96160 135 N 17 dz2 Ryd( 3d) 0.00098 2.04499 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46946 0.01449 6.48342 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26907 0.00000 0.72992 0.00100 0.73093 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48338 1.99947 4.46942 0.01449 6.48338 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26905 0.00000 0.72995 0.00100 0.73095 H 8 0.26905 0.00000 0.72994 0.00100 0.73095 C 9 -0.48341 1.99947 4.46946 0.01449 6.48341 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48340 1.99947 4.46945 0.01449 6.48340 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29510 1.99950 5.28970 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8205 0.0006 -0.2417 0.0262 0.0550 -0.0036 -0.0139 0.0028 -0.0010 0.0143 -0.0109 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 0.0023 -0.0009 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1691 0.0181 0.3462 0.0157 -0.7656 0.0110 -0.0038 0.0092 -0.0118 -0.0007 0.0169 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0016 -0.0123 0.0194 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2063 0.0188 0.5382 0.0124 0.6343 -0.0138 -0.0071 -0.0090 0.0171 -0.0043 0.0090 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0025 -0.0171 -0.0153 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5034 -0.0214 -0.7269 -0.0308 0.0863 0.0037 0.0326 -0.0039 -0.0056 -0.0122 -0.0197 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4906 -0.0001 0.7084 -0.0001 -0.0842 0.0000 0.0143 -0.0017 -0.0025 -0.0054 -0.0087 5. (1.99119) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1957 0.0082 0.5712 -0.0215 0.6082 0.0130 -0.0071 -0.0065 0.0186 -0.0090 0.0023 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0040 -0.0122 -0.0191 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4952 -0.0135 0.6969 -0.0010 -0.0604 -0.0227 -0.0190 -0.0002 -0.0008 0.0050 0.0117 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0115 -0.0192 0.0055 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8309 -0.0099 -0.2084 -0.0077 0.0283 0.0232 -0.0079 -0.0022 0.0008 0.0179 -0.0116 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0214 0.0071 -0.0047 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.1583 -0.0067 0.3779 0.0160 -0.7883 -0.0335 -0.0053 0.0111 -0.0265 -0.0052 0.0276 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1542 0.0000 -0.3683 0.0001 0.7683 -0.0001 -0.0023 0.0049 -0.0117 -0.0023 0.0121 9. (1.99119) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1284 -0.0235 0.3615 0.0004 -0.7664 0.0120 -0.0007 0.0021 -0.0146 -0.0036 0.0172 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0076 -0.0101 0.0193 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4647 -0.0176 -0.7151 0.0194 0.0856 -0.0031 0.0162 -0.0020 -0.0037 -0.0114 -0.0106 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0159 0.0166 -0.0018 11. (1.99119) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1651 -0.0229 0.5530 -0.0030 0.6336 -0.0128 -0.0023 -0.0032 0.0191 -0.0082 0.0088 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0085 -0.0149 -0.0154 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.8576 -0.0364 0.2256 0.0096 -0.0534 -0.0023 0.0172 -0.0041 0.0011 -0.0305 0.0201 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8358 -0.0001 -0.2199 0.0000 0.0520 0.0000 0.0076 -0.0018 0.0005 -0.0134 0.0088 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8297 -0.0088 -0.2026 -0.0137 0.0715 -0.0208 -0.0067 0.0061 -0.0016 0.0181 -0.0107 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0216 0.0080 0.0015 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4964 0.0147 -0.6910 -0.0051 0.1037 -0.0213 0.0186 -0.0046 -0.0063 -0.0038 -0.0102 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0113 0.0201 0.0008 15. (1.99119) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1601 -0.0087 -0.3854 0.0241 0.7486 0.0063 0.0042 -0.0070 0.0174 0.0043 -0.0116 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0030 0.0066 -0.0219 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1959 0.0083 -0.5747 -0.0244 -0.6485 -0.0275 0.0100 0.0113 -0.0332 0.0130 -0.0122 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1909 0.0000 0.5601 -0.0001 0.6321 -0.0001 0.0044 0.0050 -0.0146 0.0057 -0.0053 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0180 0.7802 -0.0125 -0.5403 0.0000 0.0002 -0.0668 0.0077 0.0045 -0.2984 0.0721 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0001 0.0000 -0.0012 -0.0523 -0.0018 -0.0759 -0.0218 -0.9446 0.0123 0.0984 0.2891 -0.0134 -0.0726 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0248 0.3442 -0.0358 0.4971 0.0042 -0.0589 0.1056 -0.0126 -0.0182 -0.0396 -0.0639 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0191 -0.4403 0.0276 -0.6356 -0.0033 0.0755 0.1307 -0.0156 -0.0225 -0.0491 -0.0791 26. (0.00002) RY*( 5) C 1 s( 3.63%)p 0.18( 0.64%)d26.34( 95.72%) 27. (0.00001) RY*( 6) C 1 s( 0.05%)p22.57( 1.09%)d99.99( 98.86%) 28. (0.00001) RY*( 7) C 1 s( 0.09%)p93.41( 8.37%)d99.99( 91.54%) 29. (0.00001) RY*( 8) C 1 s( 0.51%)p17.60( 8.97%)d99.99( 90.52%) 30. (0.00001) RY*( 9) C 1 s( 1.36%)p 0.83( 1.13%)d71.96( 97.52%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0459 -0.0046 0.0019 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0033 0.0247 -0.0389 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0051 0.0342 0.0306 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0215 0.9335 0.0011 0.0468 -0.0038 -0.1649 0.1635 -0.2210 -0.0124 -0.1263 0.0845 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0007 0.0287 0.0198 0.8576 0.0093 0.4055 0.0226 -0.0087 -0.2157 -0.0772 -0.2138 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0078 0.1082 0.0186 -0.2586 -0.0388 0.5389 -0.0173 0.0361 -0.0859 -0.0170 0.0896 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0060 -0.1384 -0.0144 0.3305 0.0300 -0.6893 -0.0213 0.0445 -0.1064 -0.0210 0.1109 48. (0.00001) RY*( 5) C 5 s( 0.09%)p32.63( 2.99%)d99.99( 96.91%) 49. (0.00001) RY*( 6) C 5 s( 0.37%)p13.23( 4.90%)d99.99( 94.73%) 50. (0.00001) RY*( 7) C 5 s( 2.26%)p 2.28( 5.14%)d40.99( 92.60%) 51. (0.00001) RY*( 8) C 5 s( 0.09%)p23.16( 2.08%)d99.99( 97.83%) 52. (0.00002) RY*( 9) C 5 s( 2.83%)p 1.80( 5.08%)d32.57( 92.09%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0081 0.0245 0.0383 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0230 -0.0385 0.0111 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0429 -0.0142 0.0095 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0056 -0.2417 -0.0211 -0.9178 0.0001 0.0026 -0.2841 -0.0005 0.0143 -0.1135 0.0707 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0545 0.0004 0.0170 0.0218 0.9473 0.0060 0.2671 -0.1548 0.0010 0.0589 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0422 -0.5863 -0.0111 0.1544 0.0026 -0.0365 -0.0558 0.0132 -0.0035 0.0988 -0.0651 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0326 0.7500 0.0086 -0.1973 -0.0020 0.0467 -0.0691 0.0163 -0.0043 0.1223 -0.0805 70. (0.00001) RY*( 5) C 9 s( 0.93%)p 8.91( 8.30%)d97.51( 90.77%) 71. (0.00001) RY*( 6) C 9 s( 0.05%)p99.99( 7.35%)d99.99( 92.60%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 2.30%)d42.42( 97.69%) 73. (0.00002) RY*( 8) C 9 s( 3.31%)p 0.42( 1.39%)d28.78( 95.30%) 74. (0.00001) RY*( 9) C 9 s( 1.34%)p 0.64( 0.86%)d72.95( 97.80%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0152 0.0203 -0.0386 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0319 -0.0332 0.0037 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0170 0.0298 0.0309 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0213 0.9257 0.0031 0.1323 0.0038 0.1622 0.2146 0.1550 0.0316 -0.1474 0.0775 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0002 0.0084 0.0164 0.7115 -0.0145 -0.6280 0.0080 0.0130 0.0683 -0.1104 -0.2859 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0097 0.1337 0.0283 -0.3931 0.0319 -0.4433 -0.0325 -0.0367 0.1075 -0.0421 0.0394 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0075 -0.1713 -0.0219 0.5026 -0.0247 0.5671 -0.0402 -0.0454 0.1331 -0.0521 0.0488 92. (0.00001) RY*( 5) C 13 s( 0.35%)p13.96( 4.92%)d99.99( 94.73%) 93. (0.00001) RY*( 6) C 13 s( 0.40%)p 5.95( 2.37%)d99.99( 97.23%) 94. (0.00002) RY*( 7) C 13 s( 3.81%)p 0.21( 0.80%)d25.05( 95.40%) 95. (0.00001) RY*( 8) C 13 s( 0.56%)p 5.97( 3.34%)d99.99( 96.10%) 96. (0.00001) RY*( 9) C 13 s( 0.52%)p16.93( 8.77%)d99.99( 90.71%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0432 -0.0160 -0.0031 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0227 -0.0402 -0.0015 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0059 0.0132 -0.0439 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0004 -0.1173 -0.9300 -0.3386 0.0714 0.0393 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.5553 -0.0803 0.2187 0.6436 0.4723 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 -0.0005 0.0012 0.0005 0.0004 -0.0004 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 -0.0001 0.0000 -0.0019 -0.0235 0.0077 0.0921 0.0184 0.2199 -0.1653 -0.3151 0.8816 -0.1958 -0.0006 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.78%)d16.29( 94.22%) 0.0000 0.0000 0.0008 0.0000 -0.0188 -0.2248 -0.0069 -0.0823 0.0009 0.0102 0.7284 -0.1230 -0.0468 -0.6280 0.0002 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.78%)d16.30( 94.22%) 0.0000 0.0000 0.0003 0.0000 -0.0066 -0.0793 0.0172 0.2055 -0.0079 -0.0941 -0.2843 0.0819 -0.0987 -0.3382 0.8547 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0000 -0.0014 -0.0048 0.9709 0.0019 0.0810 -0.2085 0.0187 0.0832 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0001 0.0000 0.0048 -0.9709 0.0000 0.0015 0.0000 -0.0023 -0.1412 0.0295 -0.0020 0.1779 -0.0703 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0015 -0.0048 0.9708 0.0000 0.0013 0.1379 0.0020 -0.0670 0.0368 -0.1806 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8205 -0.0006 0.2417 -0.0262 -0.0550 0.0036 0.0139 -0.0028 0.0010 -0.0143 0.0109 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 -0.0023 0.0009 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1691 -0.0181 -0.3462 -0.0157 0.7656 -0.0110 0.0038 -0.0092 0.0118 0.0007 -0.0169 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0016 0.0123 -0.0194 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2063 -0.0188 -0.5382 -0.0124 -0.6343 0.0138 0.0071 0.0090 -0.0171 0.0043 -0.0090 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0025 0.0171 0.0153 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5034 -0.0214 -0.7269 -0.0308 0.0863 0.0037 0.0326 -0.0039 -0.0056 -0.0122 -0.0197 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4906 -0.0001 0.7084 -0.0001 -0.0842 0.0000 0.0143 -0.0017 -0.0025 -0.0054 -0.0087 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1957 -0.0082 -0.5712 0.0215 -0.6082 -0.0130 0.0071 0.0065 -0.0186 0.0090 -0.0023 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0040 0.0122 0.0191 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4952 0.0135 -0.6969 0.0010 0.0604 0.0227 0.0190 0.0002 0.0008 -0.0050 -0.0117 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0115 0.0192 -0.0055 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8309 0.0099 0.2084 0.0077 -0.0283 -0.0232 0.0079 0.0022 -0.0008 -0.0179 0.0116 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0214 -0.0071 0.0047 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.1583 -0.0067 0.3779 0.0160 -0.7883 -0.0335 -0.0053 0.0111 -0.0265 -0.0052 0.0276 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1542 0.0000 -0.3683 0.0001 0.7683 -0.0001 -0.0023 0.0049 -0.0117 -0.0023 0.0121 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1284 0.0235 -0.3615 -0.0004 0.7664 -0.0120 0.0007 -0.0021 0.0146 0.0036 -0.0172 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0076 0.0101 -0.0193 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4647 0.0176 0.7151 -0.0194 -0.0856 0.0031 -0.0162 0.0020 0.0037 0.0114 0.0106 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0159 -0.0166 0.0018 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1651 0.0229 -0.5530 0.0030 -0.6336 0.0128 0.0023 0.0032 -0.0191 0.0082 -0.0088 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0085 0.0149 0.0154 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.8576 -0.0364 0.2256 0.0096 -0.0534 -0.0023 0.0172 -0.0041 0.0011 -0.0305 0.0201 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8358 -0.0001 -0.2199 0.0000 0.0520 0.0000 0.0076 -0.0018 0.0005 -0.0134 0.0088 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8297 0.0088 0.2026 0.0137 -0.0715 0.0208 0.0067 -0.0061 0.0016 -0.0181 0.0107 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0216 -0.0080 -0.0015 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4964 -0.0147 0.6910 0.0051 -0.1037 0.0213 -0.0186 0.0046 0.0063 0.0038 0.0102 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0113 -0.0201 -0.0008 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1601 0.0087 0.3854 -0.0241 -0.7486 -0.0063 -0.0042 0.0070 -0.0174 -0.0043 0.0116 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0030 -0.0066 0.0219 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1959 0.0083 -0.5747 -0.0244 -0.6485 -0.0275 0.0100 0.0113 -0.0332 0.0130 -0.0122 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1909 0.0000 0.5601 -0.0001 0.6321 -0.0001 0.0044 0.0050 -0.0146 0.0057 -0.0053 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 0.54 1.60 0.026 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.74 1.60 0.031 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.26 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.61 1.60 0.028 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.67 1.60 0.029 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.06 1.60 0.037 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.08 1.60 0.037 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.18 1.60 0.039 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 1.27 1.60 0.040 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.24 1.60 0.040 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.21 1.60 0.039 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.84 1.60 0.033 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.14 1.60 0.038 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.82 1.60 0.032 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /118. RY*( 9) N 17 0.59 11.08 0.072 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /116. RY*( 7) N 17 0.70 11.08 0.079 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /117. RY*( 8) N 17 0.83 11.08 0.085 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90680 66(v),125(v),133(v),129(v) 45(v),89(v),127(g),131(g) 135(g),88(v),44(v) 5. BD ( 1) C 5 - H 6 1.99119 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 89(v),67(v),121(v),134(v) 128(v),23(v),123(g),135(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 22(v),44(v),88(v),126(v) 132(v),120(v),135(g),123(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90679 45(v),122(v),124(v),130(v) 23(v),67(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 118(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29154 117(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69098 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91445 25. RY*( 4) C 1 0.00027 0.83226 26. RY*( 5) C 1 0.00002 2.04149 27. RY*( 6) C 1 0.00001 1.92200 28. RY*( 7) C 1 0.00001 2.08498 29. RY*( 8) C 1 0.00001 1.95121 30. RY*( 9) C 1 0.00001 2.14545 31. RY*( 10) C 1 0.00000 3.88474 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00005 2.16002 34. RY*( 3) H 2 0.00006 2.17008 35. RY*( 4) H 2 0.00000 2.77202 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00005 2.16533 38. RY*( 3) H 3 0.00005 2.16473 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00005 2.16490 42. RY*( 3) H 4 0.00005 2.16519 43. RY*( 4) H 4 0.00000 2.77202 44. RY*( 1) C 5 0.00304 0.69100 45. RY*( 2) C 5 0.00304 0.69101 46. RY*( 3) C 5 0.00145 0.91451 47. RY*( 4) C 5 0.00027 0.83215 48. RY*( 5) C 5 0.00001 2.11352 49. RY*( 6) C 5 0.00001 1.84678 50. RY*( 7) C 5 0.00001 2.06627 51. RY*( 8) C 5 0.00001 2.08509 52. RY*( 9) C 5 0.00002 2.03355 53. RY*( 10) C 5 0.00000 3.88486 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.16920 56. RY*( 3) H 6 0.00005 2.16087 57. RY*( 4) H 6 0.00000 2.77206 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00005 2.16835 60. RY*( 3) H 7 0.00005 2.16174 61. RY*( 4) H 7 0.00000 2.77203 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.16858 64. RY*( 3) H 8 0.00005 2.16148 65. RY*( 4) H 8 0.00000 2.77208 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91447 69. RY*( 4) C 9 0.00027 0.83222 70. RY*( 5) C 9 0.00001 1.98848 71. RY*( 6) C 9 0.00001 1.82034 72. RY*( 7) C 9 0.00001 2.18627 73. RY*( 8) C 9 0.00002 2.00779 74. RY*( 9) C 9 0.00001 2.14231 75. RY*( 10) C 9 0.00000 3.88478 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17027 78. RY*( 3) H 10 0.00005 2.15979 79. RY*( 4) H 10 0.00000 2.77207 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17025 82. RY*( 3) H 11 0.00005 2.15981 83. RY*( 4) H 11 0.00000 2.77202 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00005 2.16485 86. RY*( 3) H 12 0.00005 2.16524 87. RY*( 4) H 12 0.00000 2.77203 88. RY*( 1) C 13 0.00304 0.69101 89. RY*( 2) C 13 0.00304 0.69106 90. RY*( 3) C 13 0.00145 0.91452 91. RY*( 4) C 13 0.00027 0.83219 92. RY*( 5) C 13 0.00001 2.07208 93. RY*( 6) C 13 0.00001 1.89203 94. RY*( 7) C 13 0.00002 2.09724 95. RY*( 8) C 13 0.00001 2.04430 96. RY*( 9) C 13 0.00001 2.03950 97. RY*( 10) C 13 0.00000 3.88479 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00005 2.16639 100. RY*( 3) H 14 0.00005 2.16370 101. RY*( 4) H 14 0.00000 2.77203 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00005 2.16670 104. RY*( 3) H 15 0.00005 2.16337 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.16909 108. RY*( 3) H 16 0.00005 2.16099 109. RY*( 4) H 16 0.00000 2.77205 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57244 113. RY*( 4) N 17 0.00058 2.12398 114. RY*( 5) N 17 0.00058 2.12393 115. RY*( 6) N 17 0.00058 2.12396 116. RY*( 7) N 17 0.00022 0.79014 117. RY*( 8) N 17 0.00022 0.79024 118. RY*( 9) N 17 0.00022 0.79031 119. RY*( 10) N 17 0.00000 3.84404 120. BD*( 1) C 1 - H 2 0.00458 0.27780 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27780 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27778 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06144 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (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 --- -13.0688 -0.0004 0.0007 0.0011 9.0649 17.6599 Low frequencies --- 184.1917 284.8215 288.7061 Diagonal vibrational polarizability: 1.4020892 1.4005244 1.4007187 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 -- 184.1872 284.8159 288.6949 Red. masses -- 1.0079 1.0332 1.0332 Frc consts -- 0.0201 0.0494 0.0507 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.01 2 1 0.01 -0.04 -0.28 0.02 -0.04 -0.10 -0.01 0.06 0.48 3 1 -0.21 0.16 0.12 -0.06 0.07 0.07 0.35 -0.25 -0.18 4 1 0.20 -0.12 0.16 0.11 -0.07 0.10 -0.33 0.19 -0.26 5 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 -0.02 -0.01 6 1 -0.26 -0.09 0.01 -0.14 -0.06 0.00 -0.05 -0.06 0.00 7 1 0.20 -0.15 -0.11 0.05 -0.07 -0.07 0.07 -0.07 -0.05 8 1 0.06 0.25 0.11 0.00 0.08 0.06 0.03 0.05 0.00 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.02 10 1 -0.06 -0.26 -0.11 -0.04 -0.22 -0.12 -0.09 -0.27 -0.09 11 1 -0.01 0.04 0.29 -0.02 0.07 0.25 -0.01 0.04 0.34 12 1 0.07 0.22 -0.17 0.07 0.23 -0.18 0.09 0.23 -0.16 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.02 14 1 -0.07 -0.23 0.19 0.12 0.37 -0.29 -0.03 -0.04 0.01 15 1 -0.22 0.13 -0.18 0.34 -0.20 0.27 -0.06 0.05 -0.07 16 1 0.29 0.11 -0.01 -0.44 -0.15 0.01 0.04 0.06 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 291.8927 359.5396 360.1011 Red. masses -- 1.0332 2.3406 2.3403 Frc consts -- 0.0519 0.1783 0.1788 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.08 -0.03 0.15 0.12 -0.09 -0.08 2 1 0.01 -0.02 0.09 0.05 -0.12 0.22 0.08 -0.25 -0.11 3 1 0.10 -0.09 -0.07 0.20 0.10 0.19 0.15 -0.13 -0.10 4 1 -0.04 0.05 -0.09 0.06 -0.11 0.22 0.27 0.00 -0.11 5 6 0.00 0.01 0.00 0.11 0.13 0.04 -0.13 0.09 0.07 6 1 -0.45 -0.16 0.01 0.12 0.22 -0.03 -0.19 0.19 -0.04 7 1 0.35 -0.26 -0.19 0.19 0.09 0.21 -0.20 0.14 0.10 8 1 0.10 0.44 0.19 0.14 0.22 -0.01 -0.16 0.04 0.23 9 6 0.00 0.02 0.01 -0.02 -0.11 -0.13 -0.04 -0.13 0.11 10 1 0.06 0.28 0.12 0.05 -0.17 -0.18 -0.21 -0.14 0.14 11 1 0.00 -0.01 -0.26 0.07 -0.18 -0.18 0.09 -0.21 0.16 12 1 -0.04 -0.19 0.18 -0.20 -0.11 -0.19 -0.05 -0.18 0.16 13 6 -0.02 -0.01 0.00 -0.16 0.01 -0.06 0.05 0.13 -0.10 14 1 -0.01 0.03 -0.05 -0.18 -0.09 -0.22 0.07 0.19 -0.13 15 1 0.02 -0.03 0.06 -0.24 0.07 -0.02 0.10 0.08 -0.26 16 1 -0.09 -0.04 0.00 -0.26 0.07 -0.01 0.04 0.28 -0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 454.2829 454.9383 455.3371 Red. masses -- 2.3596 2.3627 2.3636 Frc consts -- 0.2869 0.2881 0.2887 IR Inten -- 0.2432 0.2484 0.2493 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.12 0.09 0.17 0.01 0.12 -0.03 -0.04 2 1 -0.01 -0.14 0.23 0.10 0.21 0.03 0.06 -0.29 -0.06 3 1 0.21 0.18 0.19 0.08 0.20 0.02 0.22 -0.06 -0.08 4 1 -0.02 -0.18 0.23 0.02 0.11 0.04 0.32 0.09 -0.08 5 6 0.00 0.12 -0.14 -0.12 -0.03 -0.08 0.07 -0.07 -0.09 6 1 0.02 0.18 -0.19 -0.19 -0.10 -0.04 0.17 -0.25 0.10 7 1 0.05 0.10 0.00 -0.23 0.03 -0.30 0.12 -0.12 -0.19 8 1 0.01 0.18 -0.15 -0.16 -0.16 0.08 0.08 -0.06 -0.31 9 6 -0.09 0.04 0.11 0.07 -0.12 0.05 -0.16 -0.04 -0.05 10 1 -0.29 0.11 0.18 -0.13 -0.16 0.07 -0.15 -0.10 -0.08 11 1 -0.08 0.04 0.21 0.26 -0.25 0.10 -0.02 -0.14 -0.08 12 1 0.12 -0.02 0.22 -0.02 -0.19 0.08 -0.33 -0.05 -0.08 13 6 0.09 -0.12 -0.02 -0.09 -0.07 0.05 0.02 0.07 0.16 14 1 0.10 -0.04 0.18 -0.13 -0.24 -0.02 0.02 0.13 0.29 15 1 0.15 -0.15 0.05 -0.22 0.05 0.29 0.07 0.04 0.19 16 1 0.19 -0.28 -0.12 -0.15 -0.22 -0.01 0.09 -0.04 0.09 17 7 -0.06 0.00 -0.14 0.10 0.10 -0.04 -0.09 0.11 0.04 10 11 12 A A A Frequencies -- 735.5001 938.6491 939.1769 Red. masses -- 4.0001 2.6885 2.6817 Frc consts -- 1.2749 1.3956 1.3937 IR Inten -- 0.0000 21.8141 21.7547 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.21 -0.03 -0.03 0.05 -0.04 -0.07 -0.14 -0.03 2 1 0.15 0.20 -0.02 -0.14 -0.30 0.10 -0.02 0.05 0.08 3 1 0.14 0.20 -0.03 0.28 0.26 -0.01 0.01 0.10 0.07 4 1 0.14 0.20 -0.02 0.09 -0.03 0.07 -0.24 -0.33 0.08 5 6 0.05 -0.11 0.23 -0.01 -0.08 0.17 0.07 -0.07 0.13 6 1 0.04 -0.10 0.22 0.11 -0.07 0.20 -0.10 0.01 0.00 7 1 0.04 -0.11 0.22 0.10 -0.15 0.23 -0.10 0.04 -0.06 8 1 0.05 -0.11 0.22 0.04 0.06 -0.13 0.03 -0.18 0.38 9 6 -0.25 0.07 -0.02 0.20 -0.04 -0.02 -0.11 0.06 -0.05 10 1 -0.24 0.07 -0.02 -0.08 0.01 0.06 -0.43 0.08 0.01 11 1 -0.24 0.05 -0.01 0.20 -0.04 0.07 0.10 -0.07 0.10 12 1 -0.24 0.07 -0.01 0.25 -0.11 0.05 0.04 -0.06 0.09 13 6 0.06 -0.17 -0.19 -0.05 0.03 -0.03 0.01 0.11 0.07 14 1 0.06 -0.16 -0.18 -0.03 0.21 0.33 -0.05 -0.12 -0.01 15 1 0.05 -0.16 -0.18 0.10 -0.07 0.04 -0.12 0.25 0.34 16 1 0.05 -0.15 -0.19 0.15 -0.22 -0.20 -0.04 -0.14 -0.05 17 7 0.00 0.00 0.00 -0.18 0.08 -0.13 0.15 0.06 -0.17 13 14 15 A A A Frequencies -- 940.0536 1075.9396 1076.2274 Red. masses -- 2.6845 1.1938 1.1939 Frc consts -- 1.3977 0.8143 0.8148 IR Inten -- 21.8028 0.0008 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.13 -0.05 -0.01 0.00 -0.07 0.05 -0.04 -0.03 2 1 0.15 0.25 0.04 -0.05 -0.08 0.17 0.16 0.35 0.04 3 1 0.07 0.23 0.01 0.21 0.33 0.04 -0.14 0.08 0.07 4 1 -0.13 -0.09 0.07 -0.10 -0.26 0.13 -0.29 -0.23 0.03 5 6 -0.01 -0.05 -0.03 0.07 0.03 0.00 -0.04 0.03 0.02 6 1 -0.04 0.23 -0.31 -0.15 -0.09 0.04 0.12 -0.12 0.20 7 1 0.04 -0.05 0.33 -0.16 0.16 -0.33 0.09 -0.07 -0.03 8 1 0.02 0.09 0.09 -0.01 -0.23 0.28 -0.02 0.06 -0.26 9 6 -0.04 -0.05 -0.03 -0.01 -0.01 0.06 0.02 0.06 -0.02 10 1 -0.01 0.12 0.04 0.33 -0.09 -0.04 -0.29 -0.05 -0.02 11 1 -0.34 0.16 0.04 -0.10 0.03 -0.14 0.35 -0.15 0.06 12 1 0.34 0.00 0.04 -0.20 0.12 -0.11 -0.15 -0.10 0.07 13 6 -0.06 0.11 0.17 -0.05 -0.02 0.01 -0.03 -0.05 0.03 14 1 -0.04 0.18 0.12 0.00 0.21 0.14 0.03 0.18 0.00 15 1 0.05 0.00 -0.08 0.12 -0.17 -0.20 0.10 -0.18 -0.30 16 1 -0.01 0.19 0.20 0.10 0.08 0.03 0.04 0.22 0.15 17 7 -0.02 -0.21 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.9775 1182.6522 1183.4562 Red. masses -- 1.1938 1.3060 1.3064 Frc consts -- 0.8158 1.0763 1.0780 IR Inten -- 0.0002 0.0015 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.03 -0.03 -0.07 -0.06 0.04 -0.04 2 1 -0.10 -0.20 0.08 0.06 0.14 0.13 -0.16 -0.29 0.09 3 1 0.19 0.16 -0.01 0.05 0.25 0.05 0.25 0.18 -0.04 4 1 0.07 -0.05 0.07 -0.21 -0.29 0.08 0.14 -0.02 0.08 5 6 -0.01 0.06 0.03 -0.08 0.00 0.02 -0.01 -0.07 -0.04 6 1 0.07 -0.22 0.31 0.17 -0.02 0.11 -0.02 0.20 -0.29 7 1 0.02 0.00 -0.27 0.15 -0.15 0.16 0.00 -0.05 0.30 8 1 -0.03 -0.07 -0.19 -0.02 0.17 -0.32 0.04 0.12 0.11 9 6 -0.01 -0.05 -0.05 -0.01 -0.02 0.08 0.02 0.08 0.02 10 1 -0.11 0.16 0.07 0.36 -0.10 -0.02 -0.09 -0.13 -0.06 11 1 -0.21 0.11 0.10 -0.12 0.03 -0.16 0.32 -0.13 -0.04 12 1 0.37 -0.04 0.06 -0.19 0.14 -0.11 -0.30 -0.02 0.02 13 6 0.05 -0.03 0.05 0.06 0.05 -0.02 0.05 -0.04 0.05 14 1 0.05 -0.17 -0.35 0.00 -0.24 -0.10 0.06 -0.11 -0.28 15 1 -0.12 0.07 -0.11 -0.12 0.22 0.27 -0.09 0.03 -0.13 16 1 -0.18 0.26 0.24 -0.10 -0.15 -0.08 -0.14 0.23 0.22 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.4168 1305.7723 1306.2473 Red. masses -- 2.0717 2.0707 2.0693 Frc consts -- 2.0800 2.0802 2.0803 IR Inten -- 1.1348 1.1277 1.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.06 0.06 -0.03 0.08 -0.01 0.08 0.04 2 1 0.11 0.17 0.14 0.14 0.19 -0.23 -0.08 -0.20 -0.10 3 1 -0.14 0.17 0.07 -0.27 -0.25 0.04 0.07 -0.16 -0.09 4 1 -0.23 -0.21 0.03 -0.14 0.19 -0.18 0.14 0.14 0.02 5 6 0.09 0.01 -0.05 0.06 -0.01 0.05 0.01 0.10 0.04 6 1 -0.25 -0.03 -0.11 -0.13 0.01 -0.03 -0.03 -0.21 0.30 7 1 -0.19 0.20 -0.07 -0.11 0.08 -0.12 0.07 0.02 -0.33 8 1 0.02 -0.17 0.32 0.03 -0.09 0.08 -0.07 -0.24 -0.15 9 6 0.06 0.02 -0.06 0.04 -0.02 0.08 0.01 0.10 0.03 10 1 -0.29 0.04 0.01 0.23 -0.11 0.00 -0.08 -0.25 -0.12 11 1 0.12 0.00 0.16 -0.09 0.02 -0.21 0.32 -0.13 -0.10 12 1 0.03 -0.17 0.10 -0.17 0.15 -0.14 -0.33 -0.05 0.07 13 6 0.08 0.03 -0.05 0.06 -0.04 0.08 0.01 0.08 0.01 14 1 0.00 -0.27 -0.04 0.08 -0.08 -0.33 -0.05 -0.17 0.03 15 1 -0.14 0.22 0.23 -0.18 0.10 -0.19 0.01 0.10 0.15 16 1 -0.21 -0.12 -0.06 -0.19 0.17 0.22 -0.05 -0.18 -0.11 17 7 -0.18 -0.03 0.13 -0.13 0.06 -0.17 -0.01 -0.21 -0.07 22 23 24 A A A Frequencies -- 1453.2860 1454.1577 1454.3813 Red. masses -- 1.1446 1.1448 1.1447 Frc consts -- 1.4243 1.4263 1.4266 IR Inten -- 5.4027 5.3538 5.2987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.01 0.01 0.01 0.00 -0.01 -0.03 0.00 2 1 0.11 0.44 -0.07 -0.01 -0.05 -0.01 0.04 0.17 -0.01 3 1 0.31 0.32 0.11 -0.05 -0.05 -0.01 0.09 0.13 0.05 4 1 0.32 0.30 -0.18 -0.05 -0.02 0.01 0.10 0.10 -0.07 5 6 0.01 0.00 0.02 -0.01 0.04 -0.08 0.01 -0.01 0.01 6 1 -0.05 0.05 -0.05 0.13 -0.34 0.32 -0.04 0.04 -0.05 7 1 -0.04 0.02 -0.10 0.20 -0.07 0.43 -0.04 0.02 -0.04 8 1 0.01 0.01 -0.10 -0.09 -0.18 0.44 0.01 0.01 -0.04 9 6 -0.01 0.01 0.00 -0.04 0.01 0.00 -0.08 0.02 -0.01 10 1 0.03 -0.04 -0.03 0.24 -0.03 -0.06 0.41 -0.04 -0.12 11 1 0.05 -0.03 -0.01 0.19 -0.14 0.01 0.35 -0.25 0.06 12 1 0.04 -0.01 0.03 0.21 0.01 0.07 0.41 -0.02 0.16 13 6 0.02 -0.03 -0.04 0.01 -0.03 -0.02 -0.01 0.04 0.04 14 1 0.04 0.17 0.25 0.04 0.13 0.13 -0.04 -0.21 -0.27 15 1 -0.15 0.13 0.27 -0.11 0.08 0.14 0.14 -0.11 -0.27 16 1 -0.10 0.26 0.13 -0.06 0.17 0.09 0.08 -0.29 -0.14 17 7 -0.01 -0.03 -0.01 -0.01 0.01 -0.03 -0.03 0.01 0.02 25 26 27 A A A Frequencies -- 1486.1915 1486.7032 1487.8906 Red. masses -- 1.0439 1.0439 1.0441 Frc consts -- 1.3585 1.3595 1.3619 IR Inten -- 0.0141 0.0038 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.02 0.02 0.02 0.02 -0.01 0.02 2 1 0.00 0.10 0.24 0.04 0.14 -0.31 -0.02 -0.16 -0.19 3 1 -0.11 -0.10 -0.04 0.34 -0.19 -0.15 0.02 0.19 0.10 4 1 0.23 -0.06 0.11 -0.05 -0.17 0.16 -0.25 0.13 -0.19 5 6 0.00 0.03 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 6 1 -0.17 0.13 -0.14 0.07 -0.01 0.03 0.37 0.18 -0.04 7 1 0.29 -0.18 0.01 -0.05 0.03 -0.03 0.15 -0.15 -0.27 8 1 -0.10 -0.39 -0.12 0.02 0.09 0.05 -0.03 0.03 0.24 9 6 0.00 -0.01 -0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.03 10 1 0.11 0.20 0.07 0.08 0.33 0.14 0.19 -0.08 -0.10 11 1 0.05 -0.02 0.23 0.13 -0.08 0.20 -0.13 0.14 0.32 12 1 -0.13 0.01 -0.06 -0.11 0.14 -0.17 -0.18 -0.32 0.22 13 6 0.01 -0.02 0.02 0.03 0.02 -0.01 0.01 0.00 0.01 14 1 0.11 0.34 -0.09 -0.04 -0.12 0.31 0.03 0.08 0.04 15 1 -0.32 0.19 -0.15 0.01 -0.02 -0.26 -0.10 0.06 -0.11 16 1 0.02 -0.21 -0.08 -0.42 -0.11 0.03 -0.08 -0.09 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.6127 1502.4148 1511.0804 Red. masses -- 1.0344 1.0347 1.1769 Frc consts -- 1.3743 1.3761 1.5834 IR Inten -- 0.0087 0.0237 0.0089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.01 -0.01 -0.02 -0.04 -0.05 0.01 2 1 0.04 0.19 0.10 -0.02 -0.02 0.35 0.06 0.28 -0.04 3 1 0.06 -0.24 -0.13 -0.29 0.08 0.09 0.20 0.18 0.06 4 1 0.21 -0.17 0.22 0.19 0.11 -0.06 0.20 0.16 -0.10 5 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.01 0.03 -0.06 6 1 0.16 -0.09 0.12 0.29 0.16 -0.05 0.06 -0.21 0.19 7 1 -0.23 0.15 -0.05 0.15 -0.14 -0.22 0.12 -0.03 0.27 8 1 0.08 0.33 0.10 -0.03 -0.03 0.21 -0.06 -0.10 0.25 9 6 0.00 0.02 0.01 0.00 -0.01 0.02 0.06 -0.02 0.00 10 1 -0.04 -0.31 -0.15 -0.20 -0.04 0.03 -0.27 0.02 0.08 11 1 -0.14 0.09 -0.15 0.05 -0.08 -0.31 -0.24 0.18 -0.03 12 1 0.10 -0.17 0.19 0.17 0.19 -0.11 -0.27 -0.01 -0.10 13 6 0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 0.04 0.05 14 1 0.08 0.27 -0.01 -0.04 -0.13 0.26 -0.04 -0.14 -0.25 15 1 -0.27 0.16 -0.17 0.05 -0.05 -0.21 0.11 -0.09 -0.23 16 1 -0.06 -0.20 -0.08 -0.33 -0.07 0.03 0.11 -0.25 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.2056 1531.6553 1531.9743 Red. masses -- 1.0583 1.0583 1.0579 Frc consts -- 1.4620 1.4627 1.4628 IR Inten -- 53.4176 53.5050 53.4374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 2 1 -0.02 -0.14 -0.10 0.00 0.09 0.38 -0.06 -0.22 0.13 3 1 0.01 0.16 0.08 -0.26 -0.08 0.00 -0.23 0.24 0.16 4 1 -0.16 0.10 -0.14 0.31 0.03 0.06 -0.06 0.21 -0.22 5 6 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.01 6 1 0.20 -0.04 0.09 0.19 -0.07 0.12 -0.30 -0.23 0.11 7 1 -0.16 0.09 -0.12 -0.18 0.11 -0.09 -0.22 0.19 0.27 8 1 0.06 0.25 0.12 0.06 0.27 0.12 0.06 0.12 -0.25 9 6 -0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 10 1 -0.13 0.28 0.17 0.23 0.25 0.07 0.07 0.02 -0.01 11 1 0.22 -0.17 -0.08 0.06 0.01 0.39 -0.03 0.03 0.11 12 1 0.03 0.31 -0.26 -0.27 -0.06 -0.04 -0.08 -0.06 0.03 13 6 0.00 -0.01 0.02 -0.01 0.01 0.00 0.02 0.01 0.01 14 1 0.09 0.31 -0.22 -0.04 -0.14 -0.06 0.01 0.07 0.24 15 1 -0.25 0.17 0.04 0.15 -0.08 0.16 -0.10 0.05 -0.27 16 1 0.23 -0.14 -0.11 0.10 0.16 0.05 -0.30 -0.17 -0.02 17 7 0.00 -0.05 0.02 -0.01 -0.02 -0.05 0.05 -0.01 -0.01 34 35 36 A A A Frequencies -- 3087.2281 3087.4096 3087.5289 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7856 5.7861 5.7867 IR Inten -- 1.0661 1.0691 1.0680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.02 0.02 0.00 0.01 0.01 0.00 2 1 0.28 -0.08 0.02 -0.35 0.10 -0.02 -0.17 0.05 -0.01 3 1 -0.06 0.12 -0.27 0.07 -0.15 0.33 0.03 -0.07 0.15 4 1 -0.07 0.19 0.22 0.09 -0.22 -0.26 0.04 -0.11 -0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 6 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.11 0.33 0.35 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.28 -0.40 0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.12 0.02 9 6 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.07 -0.20 0.42 0.01 -0.04 0.08 0.02 -0.07 0.14 11 1 0.25 0.39 -0.05 0.05 0.08 -0.01 0.09 0.14 -0.02 12 1 0.09 -0.30 -0.34 0.01 -0.05 -0.06 0.03 -0.11 -0.13 13 6 0.00 0.01 0.01 -0.01 0.02 0.03 0.00 -0.01 -0.01 14 1 0.14 -0.04 0.01 0.43 -0.11 0.04 -0.17 0.04 -0.01 15 1 -0.09 -0.13 0.02 -0.25 -0.35 0.05 0.10 0.14 -0.02 16 1 -0.03 0.07 -0.14 -0.08 0.20 -0.39 0.03 -0.08 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3096.0170 3188.2495 3188.5658 Red. masses -- 1.0325 1.1089 1.1089 Frc consts -- 5.8310 6.6415 6.6423 IR Inten -- 0.0003 0.0015 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.04 -0.02 0.04 0.03 -0.02 0.00 2 1 0.27 -0.08 0.02 -0.40 0.12 -0.02 -0.25 0.07 -0.02 3 1 -0.06 0.12 -0.26 -0.08 0.18 -0.40 -0.02 0.05 -0.12 4 1 -0.07 0.18 0.21 0.01 -0.02 -0.02 -0.03 0.08 0.10 5 6 0.00 0.01 -0.02 -0.04 0.00 0.01 0.03 -0.02 -0.02 6 1 -0.07 0.20 0.21 0.03 -0.09 -0.09 -0.06 0.19 0.21 7 1 -0.17 -0.24 0.02 0.11 0.17 -0.01 0.01 0.00 0.00 8 1 0.29 -0.07 0.01 0.32 -0.08 0.01 -0.28 0.07 -0.01 9 6 0.02 -0.01 0.00 0.01 0.03 -0.05 0.01 0.03 0.04 10 1 -0.05 0.12 -0.25 0.08 -0.22 0.46 -0.03 0.08 -0.15 11 1 -0.16 -0.23 0.03 -0.20 -0.30 0.03 -0.13 -0.20 0.03 12 1 -0.06 0.18 0.21 -0.03 0.11 0.11 0.08 -0.26 -0.30 13 6 -0.01 0.02 0.02 -0.01 -0.01 0.01 -0.06 0.00 -0.02 14 1 0.28 -0.07 0.02 0.04 -0.01 0.01 0.54 -0.13 0.04 15 1 -0.17 -0.23 0.03 0.06 0.09 -0.01 0.14 0.21 -0.04 16 1 -0.05 0.13 -0.25 -0.01 0.03 -0.06 0.05 -0.14 0.26 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.8482 3189.4274 3189.6923 Red. masses -- 1.1088 1.1101 1.1100 Frc consts -- 6.6433 6.6536 6.6537 IR Inten -- 0.0014 0.0016 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 -0.04 0.03 0.02 -0.01 0.00 -0.03 2 1 -0.08 0.02 -0.01 0.39 -0.11 0.03 0.09 -0.03 0.00 3 1 0.08 -0.17 0.35 0.00 -0.01 0.03 0.04 -0.09 0.20 4 1 -0.12 0.31 0.36 0.09 -0.24 -0.28 -0.04 0.09 0.10 5 6 0.00 0.04 0.02 0.04 -0.02 -0.02 -0.04 -0.05 -0.02 6 1 0.08 -0.23 -0.24 -0.07 0.21 0.22 -0.08 0.20 0.21 7 1 -0.15 -0.21 0.02 -0.04 -0.07 0.00 0.30 0.42 -0.04 8 1 0.09 -0.02 0.01 -0.37 0.09 -0.01 0.21 -0.06 0.00 9 6 0.00 0.02 0.00 0.01 0.03 -0.03 0.01 0.05 0.03 10 1 0.01 -0.02 0.04 0.06 -0.15 0.32 -0.01 0.04 -0.06 11 1 -0.09 -0.13 0.02 -0.16 -0.24 0.02 -0.20 -0.31 0.04 12 1 0.02 -0.08 -0.09 -0.01 0.06 0.05 0.09 -0.28 -0.33 13 6 -0.02 -0.04 0.03 -0.01 -0.03 0.03 0.04 0.00 0.01 14 1 0.04 -0.02 0.01 -0.01 -0.01 0.01 -0.32 0.08 -0.03 15 1 0.26 0.35 -0.05 0.19 0.26 -0.04 -0.10 -0.16 0.03 16 1 -0.08 0.18 -0.35 -0.07 0.15 -0.29 -0.02 0.07 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.4089 3194.7096 3194.9726 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6663 6.6675 6.6685 IR Inten -- 0.7929 0.7945 0.7954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 -0.04 0.03 0.02 0.01 -0.01 -0.03 2 1 0.23 -0.07 0.01 0.39 -0.11 0.03 -0.08 0.02 -0.01 3 1 0.09 -0.19 0.40 0.00 0.00 0.02 0.03 -0.06 0.13 4 1 -0.05 0.13 0.15 0.09 -0.23 -0.28 -0.06 0.16 0.19 5 6 0.00 0.00 0.00 -0.06 0.01 0.02 -0.02 -0.05 -0.02 6 1 0.01 -0.02 -0.02 0.06 -0.19 -0.20 -0.10 0.27 0.30 7 1 0.00 -0.01 0.00 0.12 0.19 -0.01 0.28 0.39 -0.04 8 1 0.04 -0.01 0.00 0.49 -0.12 0.02 0.06 -0.02 0.00 9 6 0.01 0.02 -0.05 0.00 0.00 0.02 -0.01 -0.05 -0.02 10 1 0.07 -0.19 0.40 -0.02 0.07 -0.15 0.00 -0.02 0.01 11 1 -0.12 -0.19 0.02 0.03 0.04 0.00 0.23 0.34 -0.05 12 1 -0.04 0.14 0.15 0.03 -0.10 -0.11 -0.09 0.28 0.32 13 6 -0.02 0.04 -0.04 -0.05 -0.01 0.00 -0.03 -0.02 0.01 14 1 0.25 -0.05 0.01 0.37 -0.10 0.03 0.16 -0.04 0.02 15 1 -0.15 -0.20 0.02 0.17 0.25 -0.04 0.17 0.25 -0.03 16 1 0.09 -0.23 0.45 0.01 -0.03 0.06 -0.03 0.05 -0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90223 390.90750 390.91393 X 0.99833 -0.05577 0.01485 Y 0.05571 0.99844 0.00446 Z -0.01508 -0.00363 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61686 4.61680 4.61672 Zero-point vibrational energy 430772.1 (Joules/Mol) 102.95700 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.00 409.79 415.37 419.97 517.30 (Kelvin) 518.10 653.61 654.55 655.13 1058.22 1350.51 1351.26 1352.53 1548.04 1548.45 1549.53 1701.57 1702.73 1878.20 1878.71 1879.40 2090.95 2092.21 2092.53 2138.30 2139.03 2140.74 2160.48 2161.64 2174.10 2203.06 2203.71 2204.17 4441.83 4442.09 4442.26 4454.47 4587.17 4587.63 4588.04 4588.87 4589.25 4596.04 4596.47 4596.85 Zero-point correction= 0.164072 (Hartree/Particle) Thermal correction to Energy= 0.170726 Thermal correction to Enthalpy= 0.171670 Thermal correction to Gibbs Free Energy= 0.135138 Sum of electronic and zero-point Energies= -214.017204 Sum of electronic and thermal Energies= -214.010551 Sum of electronic and thermal Enthalpies= -214.009607 Sum of electronic and thermal Free Energies= -214.046138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.132 24.870 76.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.355 18.909 12.469 Vibration 1 0.631 1.861 2.286 Vibration 2 0.683 1.702 1.505 Vibration 3 0.685 1.695 1.482 Vibration 4 0.687 1.689 1.463 Vibration 5 0.734 1.556 1.124 Vibration 6 0.735 1.554 1.122 Vibration 7 0.813 1.351 0.783 Vibration 8 0.813 1.350 0.781 Vibration 9 0.814 1.349 0.780 Q Log10(Q) Ln(Q) Total Bot 0.693209D-62 -62.159136 -143.126699 Total V=0 0.203601D+14 13.308780 30.644598 Vib (Bot) 0.316046D-74 -74.500250 -171.543165 Vib (Bot) 1 0.108888D+01 0.036979 0.085148 Vib (Bot) 2 0.673312D+00 -0.171783 -0.395546 Vib (Bot) 3 0.662877D+00 -0.178567 -0.411166 Vib (Bot) 4 0.654472D+00 -0.184109 -0.423927 Vib (Bot) 5 0.509949D+00 -0.292473 -0.673445 Vib (Bot) 6 0.508964D+00 -0.293313 -0.675379 Vib (Bot) 7 0.376175D+00 -0.424610 -0.977701 Vib (Bot) 8 0.375432D+00 -0.425469 -0.979679 Vib (Bot) 9 0.374980D+00 -0.425992 -0.980882 Vib (V=0) 0.928252D+01 0.967666 2.228133 Vib (V=0) 1 0.169819D+01 0.229986 0.529562 Vib (V=0) 2 0.133866D+01 0.126670 0.291669 Vib (V=0) 3 0.133030D+01 0.123951 0.285408 Vib (V=0) 4 0.132361D+01 0.121760 0.280363 Vib (V=0) 5 0.121418D+01 0.084282 0.194066 Vib (V=0) 6 0.121347D+01 0.084030 0.193487 Vib (V=0) 7 0.112571D+01 0.051425 0.118410 Vib (V=0) 8 0.112526D+01 0.051253 0.118013 Vib (V=0) 9 0.112499D+01 0.051148 0.117772 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874899D+05 4.941958 11.379279 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049652 0.000067904 0.000014284 2 1 0.000005706 0.000018010 -0.000023270 3 1 -0.000030084 -0.000039961 -0.000012417 4 1 0.000026885 -0.000007174 -0.000030496 5 6 -0.000050769 -0.000010731 0.000000424 6 1 0.000010828 0.000018905 -0.000006425 7 1 0.000020763 -0.000052428 -0.000052200 8 1 0.000034625 -0.000020264 -0.000026608 9 6 -0.000085521 0.000006960 -0.000051956 10 1 0.000011588 0.000020590 0.000013038 11 1 0.000005031 -0.000000892 0.000046202 12 1 -0.000014007 0.000002200 0.000019743 13 6 0.000000368 -0.000038243 0.000033215 14 1 0.000019667 0.000002890 -0.000007915 15 1 -0.000032558 -0.000010506 0.000008237 16 1 0.000007439 -0.000004402 0.000019689 17 7 0.000020387 0.000047141 0.000056454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085521 RMS 0.000030698 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 --- 0.00129 0.00328 0.00337 0.00343 0.01062 Eigenvalues --- 0.01066 0.01700 0.01706 0.01709 0.05287 Eigenvalues --- 0.06366 0.06370 0.06374 0.06842 0.06853 Eigenvalues --- 0.06860 0.07900 0.07901 0.10817 0.10820 Eigenvalues --- 0.10836 0.11199 0.11210 0.11217 0.13243 Eigenvalues --- 0.13248 0.19559 0.19569 0.19578 0.23920 Eigenvalues --- 0.42117 0.42143 0.42155 0.61837 0.67013 Eigenvalues --- 0.67063 0.67084 0.77912 0.77926 0.77937 Eigenvalues --- 0.90623 0.90636 0.90662 0.94108 0.94116 Angle between quadratic step and forces= 72.68 degrees. Linear search not attempted -- first point. TrRot= -0.000018 -0.000004 0.000003 -0.000002 0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.62380 0.00005 0.00000 0.00000 -0.00004 -1.62383 Y1 -2.32861 0.00007 0.00000 0.00019 0.00020 -2.32842 Z1 -0.28024 0.00001 0.00000 0.00018 0.00020 -0.28004 X2 -3.60516 0.00001 0.00000 0.00015 0.00012 -3.60503 Y2 -1.77934 0.00002 0.00000 0.00027 0.00028 -1.77906 Z2 -0.15078 -0.00002 0.00000 0.00220 0.00224 -0.14854 X3 -1.24731 -0.00003 0.00000 -0.00229 -0.00234 -1.24965 Y3 -3.18743 -0.00004 0.00000 0.00069 0.00069 -3.18673 Z3 -2.11462 -0.00001 0.00000 -0.00061 -0.00059 -2.11521 X4 -1.15777 0.00003 0.00000 0.00169 0.00166 -1.15610 Y4 -3.65206 -0.00001 0.00000 -0.00079 -0.00078 -3.65285 Z4 1.22826 -0.00003 0.00000 -0.00124 -0.00122 1.22703 X5 -0.50291 -0.00005 0.00000 0.00049 0.00050 -0.50241 Y5 1.21066 -0.00001 0.00000 0.00048 0.00048 1.21114 Z5 2.53352 0.00000 0.00000 -0.00045 -0.00044 2.53309 X6 -0.04602 0.00001 0.00000 0.00058 0.00060 -0.04543 Y6 -0.13999 0.00002 0.00000 0.00111 0.00111 -0.13888 Z6 4.02056 -0.00001 0.00000 0.00004 0.00004 4.02061 X7 0.67769 0.00002 0.00000 0.00162 0.00164 0.67933 Y7 2.88901 -0.00005 0.00000 -0.00025 -0.00026 2.88875 Z7 2.71667 -0.00005 0.00000 -0.00197 -0.00197 2.71469 X8 -2.49315 0.00003 0.00000 0.00084 0.00085 -2.49230 Y8 1.73206 -0.00002 0.00000 0.00127 0.00128 1.73334 Z8 2.64016 -0.00003 0.00000 -0.00055 -0.00053 2.63963 X9 2.75145 -0.00009 0.00000 -0.00034 -0.00036 2.75109 Y9 -0.73274 0.00001 0.00000 -0.00004 -0.00006 -0.73280 Z9 -0.17433 -0.00005 0.00000 0.00040 0.00038 -0.17396 X10 3.09443 0.00001 0.00000 0.00144 0.00140 3.09583 Y10 -1.60480 0.00002 0.00000 0.00408 0.00406 -1.60073 Z10 -2.00904 0.00001 0.00000 -0.00116 -0.00119 -2.01022 X11 3.90674 0.00001 0.00000 -0.00008 -0.00010 3.90664 Y11 0.96077 0.00000 0.00000 -0.00083 -0.00085 0.95991 Z11 0.02981 0.00005 0.00000 0.00578 0.00575 0.03556 X12 3.18288 -0.00001 0.00000 -0.00202 -0.00203 3.18084 Y12 -2.06809 0.00000 0.00000 -0.00332 -0.00334 -2.07143 Z12 1.33397 0.00002 0.00000 -0.00197 -0.00199 1.33197 X13 -0.62474 0.00000 0.00000 -0.00033 -0.00036 -0.62509 Y13 1.85070 -0.00004 0.00000 -0.00063 -0.00063 1.85007 Z13 -2.07896 0.00003 0.00000 -0.00011 -0.00011 -2.07906 X14 -2.61398 0.00002 0.00000 -0.00086 -0.00088 -2.61486 Y14 2.36726 0.00000 0.00000 -0.00245 -0.00244 2.36482 Z14 -1.93634 -0.00001 0.00000 -0.00156 -0.00154 -1.93788 X15 0.55697 -0.00003 0.00000 -0.00236 -0.00238 0.55459 Y15 3.52393 -0.00001 0.00000 0.00061 0.00060 3.52453 Z15 -1.85952 0.00001 0.00000 0.00075 0.00075 -1.85878 X16 -0.25536 0.00001 0.00000 0.00181 0.00176 -0.25359 Y16 0.95890 0.00000 0.00000 -0.00029 -0.00030 0.95861 Z16 -3.89899 0.00002 0.00000 0.00021 0.00021 -3.89878 X17 0.00000 0.00002 0.00000 -0.00003 -0.00005 -0.00005 Y17 -0.00004 0.00005 0.00000 -0.00004 -0.00004 -0.00009 Z17 -0.00001 0.00006 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005746 0.001800 NO RMS Displacement 0.001538 0.001200 NO Predicted change in Energy=-3.565394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|ML58 16|10-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||[N(CH3)4]+ frequency||1,1|C,-0.859277,-1.232248,-0.148296|H,-1.9 07766,-0.941587,-0.079791|H,-0.660046,-1.686713,-1.119009|H,-0.612663, -1.932587,0.649966|C,-0.266131,0.640652,1.340683|H,-0.024355,-0.074077 ,2.127589|H,0.35862,1.528799,1.437599|H,-1.319319,0.916565,1.397113|C, 1.456007,-0.387747,-0.092254|H,1.6375,-0.849222,-1.063137|H,2.067358,0 .508415,0.015775|H,1.684307,-1.094385,0.705905|C,-0.330596,0.97935,-1. 100136|H,-1.383257,1.252702,-1.024666|H,0.294736,1.864782,-0.984017|H, -0.135129,0.50743,-2.063257|N,-0.000001,-0.000023,-0.000007||Version=E 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 22:53:08 2018.