Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86570/Gau-14524.inp" -scrdir="/home/scan-user-1/run/86570/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14526. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6362670.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- PMe4 Frequency -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.86461 -0.09073 1.59484 H 0.38846 0.57919 2.31577 H 0.8289 -1.113 1.98079 H 1.90925 0.20614 1.46864 C -1.7333 -0.49764 0.22115 H -2.2237 0.16886 0.93565 H -2.26048 -0.44512 -0.73512 H -1.78102 -1.52248 0.59883 C 0.06548 1.70308 -0.62798 H 1.10608 2.0098 -0.76334 H -0.45253 1.76638 -1.58868 H -0.41631 2.38072 0.08193 C 0.80344 -1.11462 -1.18806 H 0.76903 -2.1425 -0.81722 H 0.28924 -1.06608 -2.15167 H 1.84721 -0.82033 -1.32597 P -0.00037 -0.00015 0.00005 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 0.864609 -0.090726 1.594839 2 1 0 0.388460 0.579191 2.315774 3 1 0 0.828899 -1.113002 1.980790 4 1 0 1.909249 0.206139 1.468635 5 6 0 -1.733298 -0.497637 0.221151 6 1 0 -2.223697 0.168856 0.935648 7 1 0 -2.260482 -0.445117 -0.735121 8 1 0 -1.781019 -1.522480 0.598831 9 6 0 0.065475 1.703079 -0.627975 10 1 0 1.106076 2.009796 -0.763344 11 1 0 -0.452528 1.766383 -1.588680 12 1 0 -0.416311 2.380719 0.081925 13 6 0 0.803442 -1.114616 -1.188062 14 1 0 0.769034 -2.142504 -0.817218 15 1 0 0.289238 -1.066076 -2.151673 16 1 0 1.847211 -0.820331 -1.325971 17 15 0 -0.000367 -0.000145 0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093277 0.000000 3 H 1.093289 1.780370 0.000000 4 H 1.093311 1.780340 1.780335 0.000000 5 C 2.966769 3.169994 3.168573 3.914034 0.000000 6 H 3.168525 2.982698 3.471862 4.167338 1.093257 7 H 3.914141 4.168220 4.167315 4.761022 1.093223 8 H 3.168801 3.474414 2.981469 4.166865 1.093262 9 C 2.966016 3.167507 3.913922 3.167981 2.966437 10 H 3.167258 3.470241 4.166409 2.979932 3.913885 11 H 3.913885 4.166707 4.761725 4.166477 3.168856 12 H 3.168234 2.980477 4.166812 3.472750 3.168402 13 C 2.965911 3.913829 3.168955 3.166266 2.966748 14 H 3.168114 4.167505 2.981997 3.470063 3.169458 15 H 3.913913 4.761810 4.167816 4.165285 3.169238 16 H 3.166854 4.165204 3.472360 2.977803 3.913791 17 P 1.816522 2.418556 2.418570 2.417838 1.816435 6 7 8 9 10 6 H 0.000000 7 H 1.780389 0.000000 8 H 1.780457 1.780456 0.000000 9 C 3.168448 3.168012 3.913927 0.000000 10 H 4.166896 4.166666 4.761073 1.093275 0.000000 11 H 3.472947 2.981274 4.167339 1.093293 1.780358 12 H 2.981246 3.471870 4.167083 1.093285 1.780372 13 C 3.914207 3.168756 3.168403 2.966091 3.167637 14 H 4.167897 3.473590 2.982012 3.913990 4.166305 15 H 4.167907 2.982161 3.472685 3.168587 3.472128 16 H 4.760851 4.166897 4.166765 3.166920 2.979169 17 P 2.418080 2.417972 2.418009 1.816512 2.418025 11 12 13 14 15 11 H 0.000000 12 H 1.780349 0.000000 13 C 3.168298 3.913826 0.000000 14 H 4.167345 4.761622 1.093281 0.000000 15 H 2.981611 4.167392 1.093301 1.780357 0.000000 16 H 3.471153 4.165624 1.093195 1.780291 1.780296 17 P 2.418496 2.418311 1.816523 2.418595 2.418672 16 17 16 H 0.000000 17 P 2.417555 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864811 -0.091661 1.594676 2 1 0 0.388707 0.577777 2.316086 3 1 0 0.829214 -1.114179 1.979996 4 1 0 1.909416 0.205350 1.468529 5 6 0 -1.733239 -0.497886 0.221054 6 1 0 -2.223593 0.168131 0.936025 7 1 0 -2.260543 -0.444806 -0.735120 8 1 0 -1.780847 -1.522967 0.598103 9 6 0 0.065288 1.703473 -0.626925 10 1 0 1.105853 2.010342 -0.762231 11 1 0 -0.452837 1.767341 -1.587526 12 1 0 -0.416455 2.380641 0.083456 13 6 0 0.803368 -1.113825 -1.188853 14 1 0 0.769072 -2.141946 -0.818644 15 1 0 0.289043 -1.064720 -2.152371 16 1 0 1.847101 -0.819387 -1.326707 17 15 0 -0.000367 -0.000145 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095153 3.3085216 3.3083679 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6736615030 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826997303 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10544531D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48718467. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.66D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.43D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 1.88D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.79D-06 5.28D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.18D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.97D-12 4.21D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.54D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34283 -10.37613 -10.37613 -10.37612 -10.37612 Alpha occ. eigenvalues -- -6.80825 -4.96979 -4.96979 -4.96979 -0.99273 Alpha occ. eigenvalues -- -0.89089 -0.89084 -0.89084 -0.73297 -0.63378 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60230 -0.60229 -0.57881 Alpha occ. eigenvalues -- -0.57880 -0.57877 -0.53926 -0.53925 -0.53924 Alpha virt. eigenvalues -- -0.11007 -0.11006 -0.10996 -0.10156 -0.05106 Alpha virt. eigenvalues -- -0.04125 -0.04123 -0.03831 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00635 0.00636 0.00636 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02559 0.19721 0.19722 0.19732 0.24757 Alpha virt. eigenvalues -- 0.24758 0.29681 0.43570 0.43570 0.43582 Alpha virt. eigenvalues -- 0.46722 0.46733 0.46737 0.47396 0.56964 Alpha virt. eigenvalues -- 0.56967 0.57670 0.57680 0.57705 0.68538 Alpha virt. eigenvalues -- 0.68550 0.68552 0.69736 0.69740 0.69744 Alpha virt. eigenvalues -- 0.71105 0.71606 0.71616 0.71617 0.74111 Alpha virt. eigenvalues -- 0.74112 0.81614 0.81618 0.81619 1.09546 Alpha virt. eigenvalues -- 1.09583 1.09587 1.22827 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23840 1.30726 1.30729 1.50556 1.50565 Alpha virt. eigenvalues -- 1.50627 1.75109 1.85222 1.85226 1.85227 Alpha virt. eigenvalues -- 1.85323 1.87417 1.87419 1.87993 1.87995 Alpha virt. eigenvalues -- 1.87996 1.93262 1.93266 1.93271 1.96534 Alpha virt. eigenvalues -- 1.96537 1.96546 2.14693 2.14696 2.14697 Alpha virt. eigenvalues -- 2.19112 2.19130 2.19132 2.19426 2.19430 Alpha virt. eigenvalues -- 2.41939 2.47469 2.47489 2.47491 2.61141 Alpha virt. eigenvalues -- 2.61143 2.65368 2.65373 2.65377 2.67386 Alpha virt. eigenvalues -- 2.67387 2.67396 2.95836 3.00661 3.00667 Alpha virt. eigenvalues -- 3.00673 3.22457 3.22458 3.22461 3.24331 Alpha virt. eigenvalues -- 3.24333 3.25151 3.25153 3.25159 3.34971 Alpha virt. eigenvalues -- 4.26252 4.27339 4.27346 4.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135820 0.377524 0.377539 0.377487 -0.032237 -0.001793 2 H 0.377524 0.484016 -0.016349 -0.016358 -0.001787 0.000782 3 H 0.377539 -0.016349 0.483997 -0.016355 -0.001793 -0.000138 4 H 0.377487 -0.016358 -0.016355 0.484110 0.001668 0.000006 5 C -0.032237 -0.001787 -0.001793 0.001668 5.135567 0.377532 6 H -0.001793 0.000782 -0.000138 0.000006 0.377532 0.484026 7 H 0.001668 0.000005 0.000006 -0.000029 0.377537 -0.016353 8 H -0.001793 -0.000137 0.000785 0.000006 0.377533 -0.016345 9 C -0.032264 -0.001795 0.001668 -0.001798 -0.032256 -0.001795 10 H -0.001800 -0.000138 0.000006 0.000786 0.001668 0.000006 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001791 -0.000137 12 H -0.001794 0.000787 0.000006 -0.000137 -0.001794 0.000785 13 C -0.032273 0.001668 -0.001786 -0.001808 -0.032230 0.001668 14 H -0.001789 0.000006 0.000785 -0.000138 -0.001790 0.000005 15 H 0.001668 -0.000029 0.000005 0.000006 -0.001789 0.000006 16 H -0.001805 0.000006 -0.000137 0.000790 0.001669 -0.000029 17 P 0.345254 -0.021447 -0.021449 -0.021432 0.345204 -0.021448 7 8 9 10 11 12 1 C 0.001668 -0.001793 -0.032264 -0.001800 0.001668 -0.001794 2 H 0.000005 -0.000137 -0.001795 -0.000138 0.000006 0.000787 3 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001798 0.000786 0.000006 -0.000137 5 C 0.377537 0.377533 -0.032256 0.001668 -0.001791 -0.001794 6 H -0.016353 -0.016345 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484034 -0.016345 -0.001794 0.000006 0.000785 -0.000137 8 H -0.016345 0.484037 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135703 0.377514 0.377526 0.377531 10 H 0.000006 -0.000029 0.377514 0.484110 -0.016359 -0.016356 11 H 0.000785 0.000006 0.377526 -0.016359 0.484049 -0.016354 12 H -0.000137 0.000006 0.377531 -0.016356 -0.016354 0.484059 13 C -0.001793 -0.001796 -0.032259 -0.001799 -0.001791 0.001668 14 H -0.000137 0.000784 0.001668 0.000006 0.000006 -0.000029 15 H 0.000783 -0.000137 -0.001790 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001805 0.000788 -0.000138 0.000006 17 P -0.021465 -0.021457 0.345234 -0.021440 -0.021451 -0.021455 13 14 15 16 17 1 C -0.032273 -0.001789 0.001668 -0.001805 0.345254 2 H 0.001668 0.000006 -0.000029 0.000006 -0.021447 3 H -0.001786 0.000785 0.000005 -0.000137 -0.021449 4 H -0.001808 -0.000138 0.000006 0.000790 -0.021432 5 C -0.032230 -0.001790 -0.001789 0.001669 0.345204 6 H 0.001668 0.000005 0.000006 -0.000029 -0.021448 7 H -0.001793 -0.000137 0.000783 0.000006 -0.021465 8 H -0.001796 0.000784 -0.000137 0.000006 -0.021457 9 C -0.032259 0.001668 -0.001790 -0.001805 0.345234 10 H -0.001799 0.000006 -0.000137 0.000788 -0.021440 11 H -0.001791 0.000006 0.000785 -0.000138 -0.021451 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021455 13 C 5.135685 0.377537 0.377540 0.377501 0.345249 14 H 0.377537 0.484026 -0.016352 -0.016359 -0.021444 15 H 0.377540 -0.016352 0.484030 -0.016360 -0.021452 16 H 0.377501 -0.016359 -0.016360 0.484141 -0.021443 17 P 0.345249 -0.021444 -0.021452 -0.021443 13.151032 Mulliken charges: 1 1 C -0.511078 2 H 0.193239 3 H 0.193240 4 H 0.193191 5 C -0.510910 6 H 0.193223 7 H 0.193225 8 H 0.193211 9 C -0.510955 10 H 0.193171 11 H 0.193214 12 H 0.193202 13 C -0.510982 14 H 0.193218 15 H 0.193218 16 H 0.193164 17 P 0.725409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068592 5 C 0.068749 9 C 0.068632 13 C 0.068618 17 P 0.725409 APT charges: 1 1 C -0.269518 2 H 0.068852 3 H 0.068877 4 H 0.068754 5 C -0.269567 6 H 0.068836 7 H 0.068853 8 H 0.068877 9 C -0.269532 10 H 0.068773 11 H 0.068854 12 H 0.068798 13 C -0.269523 14 H 0.068880 15 H 0.068857 16 H 0.068702 17 P 1.252228 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063035 5 C -0.063001 9 C -0.063108 13 C -0.063085 17 P 1.252228 Electronic spatial extent (au): = 603.1304 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2649 YY= -31.2663 ZZ= -31.2663 XY= -0.0008 XZ= 0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= -0.0005 ZZ= -0.0004 XY= -0.0008 XZ= 0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7359 YYY= 1.4695 ZZZ= 0.9169 XYY= 0.3247 XXY= -0.9755 XXZ= 0.4665 XZZ= 1.4028 YZZ= -0.4993 YYZ= -1.3811 XYZ= 0.4536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.3782 YYYY= -234.1676 ZZZZ= -237.5435 XXXY= 4.7735 XXXZ= -1.7962 YYYX= -1.4139 YYYZ= -3.6179 ZZZX= 5.1941 ZZZY= 2.6267 XXYY= -82.4282 XXZZ= -79.0196 YYZZ= -79.0484 XXYZ= 0.9926 YYXZ= -3.3873 ZZXY= -3.3733 N-N= 2.626736615030D+02 E-N=-1.693564437763D+03 KE= 4.978542290405D+02 Exact polarizability: 60.522 -0.001 60.517 0.002 0.000 60.517 Approx polarizability: 83.300 0.000 83.292 0.000 0.000 83.291 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 --- -26.4609 -0.0044 -0.0039 -0.0024 3.2558 5.7791 Low frequencies --- 150.8138 185.4229 189.3062 Diagonal vibrational polarizability: 3.5391782 3.5297295 3.5333959 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 -- 150.8084 185.3962 189.3049 Red. masses -- 1.0081 1.0257 1.0263 Frc consts -- 0.0135 0.0208 0.0217 IR Inten -- 0.0002 0.0008 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.01 2 1 0.16 0.20 -0.08 -0.19 -0.21 0.08 -0.14 -0.21 0.08 3 1 -0.23 0.05 0.13 0.19 -0.07 -0.13 0.25 -0.07 -0.14 4 1 0.07 -0.26 -0.05 -0.08 0.23 0.08 -0.05 0.24 0.03 5 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.01 0.02 6 1 0.07 -0.15 0.19 -0.02 0.06 -0.07 -0.06 0.17 -0.17 7 1 -0.06 0.24 0.05 0.02 -0.03 -0.04 0.05 -0.23 -0.02 8 1 -0.01 -0.09 -0.24 -0.02 0.04 0.04 0.00 0.10 0.26 9 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 10 1 0.01 0.10 0.27 0.02 -0.09 -0.21 0.03 0.14 0.43 11 1 0.25 -0.05 -0.13 -0.17 0.06 0.11 0.39 -0.08 -0.20 12 1 -0.25 -0.04 -0.13 0.23 0.04 0.11 -0.37 -0.06 -0.19 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 14 1 0.29 0.05 0.16 0.39 0.06 0.22 0.00 0.00 0.00 15 1 -0.21 -0.25 0.10 -0.28 -0.34 0.13 -0.05 -0.02 0.00 16 1 -0.09 0.20 -0.25 -0.12 0.27 -0.34 -0.03 0.00 -0.05 17 15 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 -- 193.0129 220.1581 220.4469 Red. masses -- 1.0267 2.3302 2.3278 Frc consts -- 0.0225 0.0665 0.0667 IR Inten -- 0.0003 0.0007 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.12 0.11 -0.06 0.09 -0.14 -0.06 2 1 -0.21 -0.22 0.09 0.19 0.16 -0.06 0.19 -0.22 0.08 3 1 0.30 -0.04 -0.15 0.23 0.14 0.04 0.10 -0.19 -0.20 4 1 -0.09 0.35 0.06 0.09 0.15 -0.23 0.09 -0.17 -0.12 5 6 0.00 0.00 0.01 -0.02 -0.03 -0.17 -0.05 0.16 -0.02 6 1 0.12 -0.26 0.34 -0.15 -0.07 -0.23 0.04 0.25 -0.04 7 1 -0.11 0.43 0.09 0.14 -0.02 -0.26 -0.02 0.26 -0.04 8 1 -0.01 -0.15 -0.41 -0.05 -0.05 -0.22 -0.22 0.17 -0.03 9 6 0.01 -0.01 -0.02 -0.02 0.06 0.16 -0.17 0.00 -0.03 10 1 0.01 0.00 0.03 -0.03 0.10 0.21 -0.23 0.16 -0.08 11 1 0.06 -0.03 -0.05 -0.04 0.21 0.19 -0.22 -0.11 -0.01 12 1 -0.04 0.00 -0.06 -0.02 -0.07 0.29 -0.26 -0.06 -0.03 13 6 -0.01 -0.02 0.01 -0.08 -0.13 0.07 0.13 -0.03 0.11 14 1 -0.12 -0.03 -0.02 -0.17 -0.08 0.20 0.16 0.00 0.20 15 1 0.06 0.05 -0.02 -0.11 -0.21 0.08 0.25 -0.15 0.04 16 1 0.02 -0.10 0.09 -0.06 -0.25 0.01 0.13 0.03 0.23 17 15 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 -- 268.1014 269.0287 270.5633 Red. masses -- 2.4668 2.4732 2.4755 Frc consts -- 0.1045 0.1055 0.1068 IR Inten -- 1.7594 1.7600 1.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.12 -0.08 -0.09 -0.08 -0.10 0.11 -0.01 2 1 0.18 0.08 -0.07 -0.07 -0.15 -0.01 -0.27 0.19 -0.19 3 1 0.21 0.08 -0.04 -0.20 -0.14 -0.22 -0.09 0.17 0.17 4 1 0.02 0.10 -0.35 -0.05 -0.17 0.03 -0.11 0.17 0.11 5 6 -0.13 -0.03 0.06 0.06 -0.09 0.10 0.01 0.12 0.09 6 1 -0.07 -0.01 0.08 0.07 -0.16 0.18 0.25 0.26 0.13 7 1 -0.19 -0.03 0.09 -0.12 -0.23 0.20 -0.14 0.16 0.18 8 1 -0.11 -0.02 0.08 0.32 -0.09 0.15 -0.13 0.15 0.18 9 6 0.14 -0.03 0.04 0.03 0.14 0.02 -0.05 -0.01 0.14 10 1 0.22 -0.27 0.13 0.05 0.11 0.08 -0.08 0.12 0.19 11 1 0.23 0.14 0.01 0.04 0.28 0.03 -0.09 0.18 0.17 12 1 0.26 0.05 0.05 0.06 0.07 0.11 -0.09 -0.21 0.31 13 6 0.13 0.08 0.05 0.02 -0.10 0.11 0.08 -0.08 -0.09 14 1 0.27 0.06 0.01 -0.08 -0.01 0.35 0.10 -0.08 -0.09 15 1 0.29 0.01 -0.04 0.12 -0.30 0.04 0.11 -0.08 -0.10 16 1 0.09 0.29 0.24 0.05 -0.20 0.15 0.08 -0.04 -0.05 17 15 -0.12 -0.04 -0.02 -0.02 0.09 -0.09 0.04 -0.09 -0.09 10 11 12 A A A Frequencies -- 614.0107 753.5927 753.9037 Red. masses -- 3.9143 3.5707 3.5658 Frc consts -- 0.8695 1.1948 1.1941 IR Inten -- 0.0000 4.1416 4.1532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.23 0.08 -0.02 0.23 -0.08 -0.04 -0.11 2 1 -0.11 0.01 -0.22 0.21 0.01 0.29 -0.07 0.08 -0.22 3 1 -0.12 0.02 -0.22 0.21 -0.01 0.26 0.08 0.04 0.10 4 1 -0.12 0.01 -0.21 0.06 0.00 0.03 -0.14 0.09 -0.28 5 6 0.25 0.07 -0.03 0.27 0.09 -0.06 0.13 0.00 0.01 6 1 0.24 0.06 -0.03 0.33 0.07 0.00 0.19 0.12 -0.07 7 1 0.24 0.07 -0.03 0.15 0.03 0.01 0.25 0.15 -0.05 8 1 0.23 0.07 -0.03 0.38 0.10 -0.01 -0.13 0.00 -0.01 9 6 -0.01 -0.24 0.09 -0.05 0.00 -0.02 0.01 0.30 -0.10 10 1 -0.01 -0.23 0.09 0.04 -0.24 0.12 0.01 0.30 -0.12 11 1 -0.01 -0.23 0.09 0.08 0.21 -0.07 0.01 0.28 -0.11 12 1 -0.01 -0.23 0.08 0.08 0.05 0.02 0.01 0.34 -0.13 13 6 -0.11 0.16 0.17 -0.03 -0.04 -0.05 -0.03 0.00 0.07 14 1 -0.11 0.16 0.16 0.11 -0.02 0.00 0.11 -0.10 -0.18 15 1 -0.11 0.15 0.17 0.19 -0.15 -0.17 -0.07 0.20 0.10 16 1 -0.11 0.15 0.16 -0.04 0.13 0.17 -0.09 0.18 0.07 17 15 0.00 0.00 0.00 -0.17 -0.02 -0.06 -0.02 -0.15 0.08 13 14 15 A A A Frequencies -- 754.3625 818.8745 820.5257 Red. masses -- 3.5779 1.1709 1.1706 Frc consts -- 1.1996 0.4626 0.4644 IR Inten -- 4.2174 0.0051 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.13 0.05 0.04 -0.03 -0.03 0.01 0.01 2 1 -0.07 0.03 -0.04 -0.16 -0.11 -0.02 0.12 0.00 0.12 3 1 0.07 0.02 0.27 -0.27 -0.03 -0.23 0.05 -0.02 -0.04 4 1 0.11 0.04 0.30 0.14 -0.10 0.39 -0.04 -0.02 -0.16 5 6 -0.09 -0.05 -0.03 0.02 -0.03 0.06 0.01 -0.06 -0.04 6 1 0.16 0.07 0.03 -0.11 0.08 -0.13 0.40 0.21 -0.02 7 1 -0.29 -0.02 0.08 0.36 0.19 -0.12 -0.18 0.11 0.08 8 1 -0.17 -0.01 0.10 -0.35 -0.07 -0.09 -0.29 0.02 0.14 9 6 0.02 0.03 -0.06 -0.06 0.00 -0.03 -0.05 0.01 0.02 10 1 -0.01 0.18 0.02 0.06 -0.31 0.19 0.05 -0.30 0.04 11 1 -0.04 0.24 -0.02 0.12 0.30 -0.10 0.11 -0.02 -0.06 12 1 -0.02 -0.20 0.13 0.14 0.05 0.06 0.10 0.25 -0.11 13 6 -0.14 0.20 0.20 -0.01 0.00 -0.01 0.06 0.04 0.00 14 1 -0.16 0.22 0.26 0.02 0.01 0.03 -0.26 0.10 0.15 15 1 -0.11 0.15 0.18 0.06 -0.05 -0.05 -0.20 -0.01 0.13 16 1 -0.14 0.19 0.23 -0.01 0.03 0.07 0.12 -0.34 -0.28 17 15 0.06 -0.09 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.1804 970.9216 971.3393 Red. masses -- 1.1710 1.3005 1.3008 Frc consts -- 0.4652 0.7223 0.7231 IR Inten -- 0.0024 0.0029 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 0.06 -0.04 -0.04 0.04 0.07 -0.02 2 1 0.22 -0.12 0.34 -0.23 0.03 -0.29 -0.03 -0.11 0.11 3 1 -0.07 -0.08 -0.33 -0.06 0.04 0.16 -0.22 -0.03 -0.29 4 1 0.01 -0.14 -0.12 0.06 0.07 0.26 0.12 -0.12 0.24 5 6 0.00 0.00 -0.02 -0.02 0.06 -0.04 0.00 -0.04 -0.07 6 1 0.06 0.00 0.03 -0.06 -0.12 0.10 0.35 0.12 0.02 7 1 -0.09 -0.02 0.03 -0.21 -0.17 0.05 -0.28 0.01 0.09 8 1 0.04 0.01 0.02 0.36 0.06 0.00 -0.08 0.04 0.14 9 6 0.01 -0.02 -0.06 -0.08 0.01 0.02 0.02 0.03 0.07 10 1 0.00 0.09 0.13 0.04 -0.35 0.09 -0.01 0.04 -0.16 11 1 -0.03 0.33 -0.01 0.12 0.07 -0.08 -0.01 -0.36 0.06 12 1 0.01 -0.30 0.22 0.11 0.24 -0.08 -0.06 0.22 -0.17 13 6 0.03 -0.04 0.06 0.04 -0.04 0.06 -0.06 -0.05 0.01 14 1 0.08 -0.17 -0.33 0.03 -0.14 -0.24 0.21 -0.12 -0.16 15 1 -0.20 0.33 0.19 -0.18 0.26 0.19 0.13 0.04 -0.09 16 1 -0.03 0.06 -0.17 0.00 0.01 -0.17 -0.12 0.27 0.21 17 15 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 -- 1012.6240 1012.9896 1013.3786 Red. masses -- 1.5964 1.5964 1.5930 Frc consts -- 0.9645 0.9651 0.9639 IR Inten -- 77.6759 77.5817 77.7180 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.01 -0.01 -0.01 0.04 2 1 -0.26 0.01 -0.30 -0.01 -0.16 0.20 0.09 0.02 0.08 3 1 -0.12 0.05 0.16 -0.23 -0.04 -0.35 0.09 0.00 0.07 4 1 0.09 0.08 0.35 0.13 -0.17 0.22 -0.02 0.01 -0.06 5 6 0.04 -0.05 -0.02 0.00 0.08 0.01 0.02 -0.02 0.10 6 1 0.26 0.14 -0.05 -0.22 -0.15 0.07 -0.24 0.02 -0.12 7 1 -0.01 0.12 0.02 0.05 -0.15 -0.03 0.41 0.14 -0.12 8 1 -0.18 0.00 0.08 0.34 0.02 -0.09 -0.22 -0.09 -0.14 9 6 0.09 -0.02 -0.03 0.04 0.04 0.02 0.03 0.02 0.09 10 1 -0.04 0.39 -0.07 -0.02 0.17 -0.14 -0.01 0.02 -0.19 11 1 -0.17 -0.03 0.11 -0.04 -0.16 0.05 -0.01 -0.41 0.07 12 1 -0.14 -0.33 0.11 -0.07 0.08 -0.09 -0.09 0.21 -0.18 13 6 0.07 0.00 0.01 0.05 0.08 -0.02 0.04 -0.03 0.08 14 1 -0.10 -0.03 -0.07 -0.26 0.17 0.23 0.01 -0.14 -0.25 15 1 -0.14 0.06 0.11 -0.13 -0.11 0.07 -0.19 0.30 0.21 16 1 0.08 -0.17 -0.23 0.13 -0.28 -0.16 -0.02 0.05 -0.18 17 15 -0.08 0.03 0.03 -0.04 -0.09 0.00 -0.02 0.01 -0.09 22 23 24 A A A Frequencies -- 1358.6598 1359.7335 1360.4932 Red. masses -- 1.2067 1.2069 1.2073 Frc consts -- 1.3125 1.3147 1.3166 IR Inten -- 20.8753 21.0299 21.2491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.10 -0.01 0.01 -0.01 -0.01 0.00 0.00 2 1 0.35 -0.15 0.33 0.03 -0.02 0.04 0.03 0.01 0.01 3 1 0.26 0.17 0.39 0.04 0.02 0.03 0.03 0.00 0.01 4 1 0.05 -0.09 0.49 0.01 -0.03 0.05 0.00 0.00 0.03 5 6 -0.03 -0.01 0.00 -0.02 0.00 0.00 -0.10 -0.03 0.01 6 1 0.11 0.06 0.03 0.08 0.05 0.02 0.38 0.26 0.06 7 1 0.10 0.04 -0.07 0.08 0.01 -0.05 0.37 0.14 -0.23 8 1 0.13 0.00 0.02 0.09 -0.01 -0.01 0.46 -0.05 0.00 9 6 0.00 0.03 -0.01 0.00 0.08 -0.03 -0.01 -0.07 0.02 10 1 0.05 -0.11 0.06 0.13 -0.33 0.10 -0.11 0.26 -0.10 11 1 -0.04 -0.13 0.00 -0.08 -0.36 -0.01 0.09 0.28 -0.01 12 1 -0.02 -0.10 0.09 -0.08 -0.27 0.24 0.08 0.22 -0.18 13 6 0.02 -0.03 -0.03 -0.04 0.06 0.06 -0.02 0.02 0.02 14 1 -0.08 0.06 0.18 0.21 -0.11 -0.36 0.09 -0.04 -0.12 15 1 -0.14 0.14 0.06 0.28 -0.29 -0.14 0.12 -0.09 -0.06 16 1 -0.01 0.14 0.15 0.03 -0.33 -0.27 0.00 -0.12 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.2635 1452.7615 1453.2360 Red. masses -- 1.1842 1.0492 1.0493 Frc consts -- 1.3446 1.3047 1.3056 IR Inten -- 0.0196 0.0049 0.0127 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.00 0.04 0.00 -0.02 -0.01 0.01 2 1 -0.19 0.08 -0.18 -0.28 -0.15 -0.02 0.14 0.22 -0.11 3 1 -0.14 -0.09 -0.21 0.22 0.05 0.08 0.12 -0.08 -0.18 4 1 -0.03 0.05 -0.27 0.10 -0.39 -0.12 -0.01 0.04 0.15 5 6 -0.06 -0.02 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 6 1 0.25 0.16 0.04 -0.01 0.04 -0.04 0.17 -0.21 0.33 7 1 0.24 0.09 -0.15 -0.02 0.00 0.02 0.20 -0.27 -0.14 8 1 0.29 -0.03 0.00 0.02 -0.02 -0.04 -0.22 0.06 0.07 9 6 0.00 0.06 -0.02 0.00 -0.01 -0.03 0.04 0.00 0.00 10 1 0.11 -0.26 0.09 0.00 0.16 0.40 0.09 -0.18 0.08 11 1 -0.07 -0.28 0.00 -0.21 -0.16 0.08 -0.29 0.18 0.18 12 1 -0.07 -0.22 0.18 0.26 0.16 -0.01 -0.29 0.03 -0.25 13 6 0.03 -0.04 -0.04 0.01 -0.02 0.02 -0.01 -0.02 0.01 14 1 -0.13 0.07 0.24 -0.24 0.01 0.08 -0.03 0.03 0.13 15 1 -0.19 0.19 0.09 0.25 0.05 -0.11 0.18 0.14 -0.08 16 1 -0.02 0.21 0.18 -0.11 0.23 -0.31 -0.05 0.06 -0.20 17 15 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 -- 1453.7068 1460.7180 1460.9077 Red. masses -- 1.0492 1.0435 1.0435 Frc consts -- 1.3063 1.3118 1.3121 IR Inten -- 0.0012 0.0071 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.02 -0.02 0.01 -0.02 0.02 0.01 2 1 -0.03 -0.22 0.16 0.20 0.27 -0.12 -0.17 0.02 -0.11 3 1 -0.30 0.09 0.20 0.10 -0.10 -0.22 0.30 -0.02 -0.05 4 1 -0.04 0.16 -0.14 -0.02 0.10 0.19 0.09 -0.34 0.00 5 6 0.00 0.02 0.03 0.00 0.01 0.03 0.01 -0.03 0.01 6 1 0.13 0.20 -0.07 0.07 0.21 -0.13 -0.17 0.11 -0.23 7 1 -0.06 -0.32 0.04 -0.10 -0.19 0.06 -0.14 0.29 0.10 8 1 -0.05 -0.14 -0.40 0.01 -0.13 -0.34 0.18 -0.01 0.05 9 6 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.03 0.00 0.00 10 1 0.02 0.00 0.10 0.02 0.10 0.36 0.07 -0.18 0.02 11 1 -0.10 0.00 0.05 -0.25 -0.10 0.11 -0.22 0.18 0.14 12 1 0.00 0.04 -0.05 0.16 0.15 -0.06 -0.28 0.01 -0.21 13 6 -0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.02 0.00 -0.02 14 1 0.32 0.07 0.25 -0.02 -0.05 -0.20 0.33 0.03 0.09 15 1 0.10 0.34 -0.05 -0.22 -0.23 0.10 -0.10 0.16 0.04 16 1 0.03 -0.22 -0.08 0.05 -0.02 0.25 0.08 -0.26 0.14 17 15 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 -- 1480.1165 1480.7507 1481.0680 Red. masses -- 1.0412 1.0410 1.0411 Frc consts -- 1.3439 1.3449 1.3456 IR Inten -- 25.6638 25.5950 25.5822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.00 -0.01 0.01 -0.02 0.02 0.01 2 1 0.25 0.29 -0.11 0.10 0.11 -0.04 -0.16 0.10 -0.16 3 1 0.07 -0.11 -0.24 -0.02 -0.05 -0.10 0.39 -0.04 -0.10 4 1 -0.03 0.16 0.23 -0.03 0.10 0.07 0.10 -0.37 0.06 5 6 0.01 -0.02 0.02 0.00 0.00 -0.03 0.00 0.03 0.01 6 1 -0.13 0.19 -0.27 -0.07 -0.24 0.15 0.18 0.01 0.14 7 1 -0.19 0.15 0.13 0.11 0.17 -0.07 0.06 -0.36 -0.05 8 1 0.17 -0.07 -0.12 -0.04 0.13 0.34 -0.18 -0.05 -0.22 9 6 -0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.02 10 1 -0.03 0.02 -0.14 -0.05 0.24 0.28 -0.08 0.09 -0.26 11 1 0.17 -0.04 -0.09 -0.02 -0.25 -0.03 0.33 -0.06 -0.18 12 1 0.03 -0.08 0.11 0.37 0.12 0.12 0.11 -0.11 0.20 13 6 -0.01 -0.02 0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.01 14 1 -0.06 0.06 0.23 0.36 0.05 0.16 0.15 0.02 0.06 15 1 0.30 0.24 -0.14 -0.03 0.26 0.01 -0.06 0.09 0.03 16 1 -0.08 0.09 -0.34 0.07 -0.29 0.05 0.04 -0.12 0.08 17 15 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 3064.2435 3064.3753 3064.6084 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7148 5.7155 5.7163 IR Inten -- 4.8483 4.8599 4.8379 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.23 -0.31 -0.33 0.00 0.01 0.01 0.02 -0.03 -0.03 3 1 0.02 0.49 -0.17 0.00 -0.02 0.01 0.00 0.04 -0.01 4 1 -0.49 -0.14 0.07 0.01 0.00 0.00 -0.03 -0.01 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 6 1 -0.06 0.08 0.09 0.08 -0.11 -0.12 -0.18 0.26 0.28 7 1 -0.06 0.01 -0.11 0.08 -0.01 0.15 -0.20 0.02 -0.37 8 1 0.00 -0.12 0.05 0.00 0.16 -0.06 -0.01 -0.40 0.15 9 6 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 10 1 0.15 0.04 -0.02 0.46 0.13 -0.06 -0.05 -0.01 0.01 11 1 -0.07 0.01 -0.13 -0.23 0.02 -0.42 0.03 0.00 0.05 12 1 -0.07 0.10 0.10 -0.21 0.29 0.31 0.03 -0.04 -0.04 13 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 14 1 -0.01 -0.16 0.06 0.01 0.25 -0.09 0.02 0.36 -0.14 15 1 -0.08 0.01 -0.14 0.13 -0.02 0.24 0.19 -0.02 0.34 16 1 0.16 0.05 -0.02 -0.26 -0.08 0.03 -0.36 -0.11 0.04 17 15 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 -- 3066.5285 3157.5731 3157.7853 Red. masses -- 1.0332 1.1052 1.1057 Frc consts -- 5.7246 6.4920 6.4962 IR Inten -- 0.0411 0.0423 0.0818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.04 -0.05 0.02 0.01 -0.04 -0.01 2 1 0.12 -0.16 -0.17 -0.03 0.02 0.03 -0.17 0.23 0.25 3 1 0.01 0.25 -0.09 0.01 0.51 -0.19 0.02 0.32 -0.12 4 1 -0.25 -0.07 0.03 0.49 0.13 -0.06 -0.02 -0.02 0.00 5 6 -0.03 -0.01 0.00 0.00 0.01 0.02 -0.01 0.03 0.00 6 1 0.14 -0.20 -0.22 0.10 -0.13 -0.14 0.10 -0.13 -0.15 7 1 0.15 -0.02 0.29 -0.08 0.01 -0.15 0.01 0.00 0.02 8 1 0.01 0.31 -0.11 0.00 -0.04 0.02 -0.01 -0.22 0.09 9 6 0.00 0.02 -0.01 0.03 -0.01 -0.02 -0.06 0.00 -0.01 10 1 -0.26 -0.07 0.03 -0.26 -0.08 0.03 0.49 0.14 -0.07 11 1 0.13 -0.01 0.24 -0.01 0.00 -0.02 0.16 -0.02 0.31 12 1 0.12 -0.16 -0.18 -0.11 0.16 0.17 0.06 -0.11 -0.11 13 6 0.01 -0.01 -0.02 0.00 0.03 -0.03 0.04 0.00 0.02 14 1 0.01 0.27 -0.10 -0.01 -0.36 0.13 0.01 0.05 -0.01 15 1 0.14 -0.02 0.25 0.11 0.00 0.19 -0.16 0.02 -0.31 16 1 -0.27 -0.08 0.03 -0.15 -0.04 0.01 -0.28 -0.08 0.04 17 15 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 -- 3158.2116 3158.3814 3158.5341 Red. masses -- 1.1042 1.1040 1.1039 Frc consts -- 6.4889 6.4888 6.4885 IR Inten -- 0.0956 0.0546 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.01 0.02 0.01 -0.05 0.02 0.03 2 1 0.00 0.00 0.00 0.11 -0.15 -0.16 0.21 -0.30 -0.32 3 1 0.00 0.21 -0.08 -0.01 -0.17 0.07 -0.01 -0.08 0.04 4 1 0.22 0.06 -0.03 0.05 0.02 -0.01 0.37 0.11 -0.04 5 6 -0.01 0.03 -0.05 0.00 0.02 0.03 0.01 -0.04 -0.03 6 1 -0.05 0.08 0.07 0.14 -0.18 -0.19 -0.18 0.25 0.27 7 1 0.25 -0.02 0.45 -0.11 0.01 -0.19 0.08 -0.02 0.14 8 1 -0.02 -0.38 0.13 0.00 -0.07 0.03 0.01 0.23 -0.09 9 6 0.03 0.01 0.02 0.02 -0.02 -0.06 -0.02 0.00 -0.01 10 1 -0.28 -0.08 0.04 -0.17 -0.05 0.01 0.17 0.05 -0.02 11 1 -0.15 0.02 -0.29 0.20 -0.03 0.34 0.07 -0.01 0.13 12 1 0.02 -0.01 -0.01 -0.26 0.36 0.37 0.01 -0.03 -0.03 13 6 0.01 -0.03 0.03 0.01 -0.03 0.03 0.04 0.02 0.01 14 1 0.01 0.36 -0.13 0.01 0.33 -0.12 0.00 -0.14 0.05 15 1 -0.15 0.01 -0.28 -0.15 0.01 -0.28 -0.13 0.02 -0.25 16 1 0.07 0.01 0.00 0.03 0.00 0.00 -0.41 -0.12 0.06 17 15 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 -- 3160.1612 3160.2585 3160.3798 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4992 6.4996 6.5002 IR Inten -- 3.5812 3.6138 3.6506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.01 -0.01 -0.01 0.02 -0.04 -0.01 2 1 0.08 -0.13 -0.13 -0.06 0.09 0.10 -0.18 0.25 0.27 3 1 0.00 0.22 -0.08 0.00 0.09 -0.03 0.01 0.27 -0.11 4 1 0.41 0.12 -0.05 -0.07 -0.02 0.01 -0.10 -0.04 0.01 5 6 0.01 -0.02 0.02 0.01 -0.03 0.05 0.01 -0.06 -0.03 6 1 0.02 -0.02 -0.02 0.03 -0.04 -0.03 -0.24 0.32 0.35 7 1 -0.11 0.01 -0.19 -0.23 0.02 -0.41 0.06 -0.02 0.11 8 1 0.01 0.20 -0.07 0.02 0.38 -0.13 0.02 0.38 -0.15 9 6 -0.04 0.01 0.01 0.03 0.01 0.04 0.01 -0.01 -0.04 10 1 0.31 0.09 -0.04 -0.22 -0.06 0.04 -0.08 -0.02 0.00 11 1 0.01 0.00 0.04 -0.20 0.03 -0.38 0.13 -0.02 0.23 12 1 0.12 -0.17 -0.18 0.09 -0.11 -0.11 -0.16 0.22 0.23 13 6 -0.05 -0.04 0.01 0.04 -0.01 0.03 -0.01 -0.01 0.01 14 1 0.01 0.38 -0.14 0.01 0.18 -0.06 0.00 0.14 -0.05 15 1 0.04 -0.01 0.10 -0.21 0.02 -0.39 0.00 0.00 0.00 16 1 0.50 0.14 -0.06 -0.25 -0.07 0.04 0.13 0.04 -0.02 17 15 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 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.31890 545.48267 545.50801 X 0.99990 -0.01182 0.00721 Y 0.01180 0.99993 0.00293 Z -0.00725 -0.00285 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15878 0.15878 Rotational constants (GHZ): 3.30952 3.30852 3.30837 Zero-point vibrational energy 400784.8 (Joules/Mol) 95.78986 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 216.98 266.74 272.37 277.70 316.76 (Kelvin) 317.17 385.74 387.07 389.28 883.42 1084.25 1084.70 1085.36 1178.18 1180.55 1181.49 1396.94 1397.54 1456.94 1457.46 1458.02 1954.81 1956.35 1957.44 1997.40 2090.20 2090.88 2091.56 2101.64 2101.92 2129.55 2130.47 2130.92 4408.76 4408.95 4409.28 4412.05 4543.04 4543.34 4543.96 4544.20 4544.42 4546.76 4546.90 4547.08 Zero-point correction= 0.152651 (Hartree/Particle) Thermal correction to Energy= 0.161214 Thermal correction to Enthalpy= 0.162158 Thermal correction to Gibbs Free Energy= 0.121048 Sum of electronic and zero-point Energies= -500.674346 Sum of electronic and thermal Energies= -500.665783 Sum of electronic and thermal Enthalpies= -500.664839 Sum of electronic and thermal Free Energies= -500.705950 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.163 30.344 86.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.386 24.382 20.499 Vibration 1 0.618 1.902 2.662 Vibration 2 0.631 1.860 2.273 Vibration 3 0.633 1.855 2.235 Vibration 4 0.635 1.850 2.199 Vibration 5 0.647 1.810 1.958 Vibration 6 0.647 1.810 1.955 Vibration 7 0.673 1.732 1.608 Vibration 8 0.673 1.730 1.602 Vibration 9 0.674 1.727 1.593 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.209936D-55 -55.677912 -128.203131 Total V=0 0.343919D+15 14.536457 33.471428 Vib (Bot) 0.426210D-68 -68.370377 -157.428610 Vib (Bot) 1 0.134423D+01 0.128474 0.295823 Vib (Bot) 2 0.108132D+01 0.033952 0.078178 Vib (Bot) 3 0.105750D+01 0.024282 0.055912 Vib (Bot) 4 0.103578D+01 0.015269 0.035158 Vib (Bot) 5 0.898403D+00 -0.046529 -0.107137 Vib (Bot) 6 0.897117D+00 -0.047151 -0.108569 Vib (Bot) 7 0.721548D+00 -0.141735 -0.326356 Vib (Bot) 8 0.718723D+00 -0.143439 -0.330279 Vib (Bot) 9 0.714088D+00 -0.146248 -0.336749 Vib (Bot) 10 0.239677D+00 -0.620374 -1.428463 Vib (V=0) 0.698220D+02 1.843992 4.245949 Vib (V=0) 1 0.193421D+01 0.286504 0.659699 Vib (V=0) 2 0.169132D+01 0.228226 0.525509 Vib (V=0) 3 0.166975D+01 0.222652 0.512674 Vib (V=0) 4 0.165015D+01 0.217524 0.500867 Vib (V=0) 5 0.152817D+01 0.184171 0.424069 Vib (V=0) 6 0.152704D+01 0.183852 0.423334 Vib (V=0) 7 0.137786D+01 0.139204 0.320529 Vib (V=0) 8 0.137554D+01 0.138472 0.318843 Vib (V=0) 9 0.137173D+01 0.137270 0.316076 Vib (V=0) 10 0.105448D+01 0.023037 0.053045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144199D+06 5.158963 11.878951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018734 0.000007505 -0.000075069 2 1 -0.000013543 0.000011768 0.000007910 3 1 0.000030346 0.000006764 0.000005860 4 1 0.000014346 -0.000051566 0.000089596 5 6 0.000226099 0.000073382 0.000041383 6 1 -0.000037533 -0.000022001 0.000013657 7 1 -0.000083244 -0.000038712 -0.000014994 8 1 -0.000089814 -0.000003198 -0.000027011 9 6 0.000012224 -0.000115897 0.000086557 10 1 -0.000019117 0.000015699 -0.000015695 11 1 0.000035040 0.000070374 -0.000024178 12 1 0.000008541 0.000012985 -0.000002159 13 6 -0.000085409 0.000056625 0.000066708 14 1 0.000004171 -0.000004989 -0.000016336 15 1 0.000000032 0.000025796 0.000029073 16 1 0.000083776 -0.000048469 -0.000055220 17 15 -0.000067182 0.000003933 -0.000110081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226099 RMS 0.000057880 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 --- 0.00087 0.00138 0.00143 0.00148 0.00411 Eigenvalues --- 0.00412 0.00708 0.00714 0.00722 0.03850 Eigenvalues --- 0.03862 0.03864 0.03918 0.05216 0.05218 Eigenvalues --- 0.05223 0.06174 0.06178 0.09879 0.09886 Eigenvalues --- 0.09889 0.10166 0.10167 0.10172 0.11144 Eigenvalues --- 0.11149 0.15967 0.15981 0.15989 0.20334 Eigenvalues --- 0.35725 0.35751 0.35759 0.56647 0.64883 Eigenvalues --- 0.64948 0.65007 0.72745 0.72749 0.72770 Eigenvalues --- 0.83524 0.83542 0.83550 0.86540 0.86554 Angle between quadratic step and forces= 76.09 degrees. Linear search not attempted -- first point. TrRot= 0.000162 0.000017 -0.000171 0.000015 0.000021 0.000015 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.63387 -0.00002 0.00000 -0.00085 -0.00062 1.63326 Y1 -0.17145 0.00001 0.00000 0.00134 0.00141 -0.17004 Z1 3.01381 -0.00008 0.00000 -0.00002 -0.00022 3.01359 X2 0.73408 -0.00001 0.00000 -0.00166 -0.00144 0.73264 Y2 1.09451 0.00001 0.00000 0.00315 0.00319 1.09771 Z2 4.37618 0.00001 0.00000 -0.00211 -0.00229 4.37389 X3 1.56639 0.00003 0.00000 -0.00289 -0.00259 1.56380 Y3 -2.10327 0.00001 0.00000 0.00217 0.00223 -2.10104 Z3 3.74315 0.00001 0.00000 0.00197 0.00176 3.74491 X4 3.60796 0.00001 0.00000 0.00012 0.00033 3.60828 Y4 0.38955 -0.00005 0.00000 -0.00084 -0.00071 0.38883 Z4 2.77532 0.00009 0.00000 0.00315 0.00290 2.77822 X5 -3.27546 0.00023 0.00000 0.00148 0.00168 -3.27378 Y5 -0.94040 0.00007 0.00000 -0.00090 -0.00098 -0.94138 Z5 0.41791 0.00004 0.00000 0.00091 0.00081 0.41872 X6 -4.20218 -0.00004 0.00000 0.00236 0.00255 -4.19963 Y6 0.31909 -0.00002 0.00000 -0.00359 -0.00370 0.31539 Z6 1.76812 0.00001 0.00000 0.00410 0.00402 1.77214 X7 -4.27169 -0.00008 0.00000 -0.00202 -0.00186 -4.27355 Y7 -0.84115 -0.00004 0.00000 0.00096 0.00085 -0.84030 Z7 -1.38918 -0.00001 0.00000 0.00275 0.00267 -1.38651 X8 -3.36564 -0.00009 0.00000 0.00128 0.00156 -3.36408 Y8 -2.87707 0.00000 0.00000 -0.00205 -0.00213 -2.87920 Z8 1.13163 -0.00003 0.00000 -0.00209 -0.00219 1.12943 X9 0.12373 0.00001 0.00000 0.00030 0.00034 0.12407 Y9 3.21835 -0.00012 0.00000 0.00004 0.00006 3.21841 Z9 -1.18670 0.00009 0.00000 -0.00007 -0.00024 -1.18694 X10 2.09018 -0.00002 0.00000 0.00028 0.00030 2.09048 Y10 3.79796 0.00002 0.00000 0.00139 0.00147 3.79943 Z10 -1.44251 -0.00002 0.00000 0.00293 0.00271 -1.43980 X11 -0.85515 0.00004 0.00000 0.00342 0.00342 -0.85174 Y11 3.33798 0.00007 0.00000 0.00166 0.00165 3.33963 Z11 -3.00217 -0.00002 0.00000 -0.00170 -0.00185 -3.00402 X12 -0.78671 0.00001 0.00000 -0.00204 -0.00202 -0.78873 Y12 4.49891 0.00001 0.00000 -0.00078 -0.00078 4.49812 Z12 0.15482 0.00000 0.00000 -0.00086 -0.00101 0.15380 X13 1.51829 -0.00009 0.00000 -0.00035 -0.00017 1.51811 Y13 -2.10632 0.00006 0.00000 -0.00031 -0.00025 -2.10657 Z13 -2.24511 0.00007 0.00000 -0.00089 -0.00109 -2.24620 X14 1.45326 0.00000 0.00000 -0.00334 -0.00308 1.45018 Y14 -4.04875 0.00000 0.00000 -0.00068 -0.00062 -4.04937 Z14 -1.54432 -0.00002 0.00000 -0.00215 -0.00235 -1.54667 X15 0.54658 0.00000 0.00000 -0.00033 -0.00019 0.54639 Y15 -2.01459 0.00003 0.00000 0.00208 0.00212 -2.01247 Z15 -4.06607 0.00003 0.00000 -0.00073 -0.00092 -4.06699 X16 3.49072 0.00008 0.00000 0.00083 0.00098 3.49171 Y16 -1.55020 -0.00005 0.00000 -0.00396 -0.00383 -1.55403 Z16 -2.50572 -0.00006 0.00000 -0.00132 -0.00156 -2.50728 X17 -0.00069 -0.00007 0.00000 0.00066 0.00082 0.00013 Y17 -0.00027 0.00000 0.00000 0.00002 0.00004 -0.00024 Z17 0.00009 -0.00011 0.00000 -0.00098 -0.00115 -0.00106 Item Value Threshold Converged? 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government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 7 minutes 45.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 13:43:23 2014.