Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102232/Gau-28474.inp" -scrdir="/home/scan-user-1/run/102232/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28475. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293498.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,75=-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; ------------- P(CH3)4+ freq ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.22379 1.77852 -0.29536 H -0.60276 2.16293 -0.89904 H 0.24825 2.31438 0.65735 H 1.1636 1.9528 -0.82618 C 1.38074 -0.62606 1.00103 H 1.41309 -0.10248 1.9603 H 1.25336 -1.69649 1.18368 H 2.32552 -0.46449 0.47506 C -1.56285 -0.27504 0.8845 H -2.39935 0.09949 0.28836 H -1.70523 -1.34377 1.06599 H -1.54571 0.24989 1.84342 C -0.04168 -0.87743 -1.5902 H 0.89588 -0.71667 -2.12921 H -0.17596 -1.94922 -1.42106 H -0.87059 -0.50635 -2.19895 P -0.00001 0. 0.00003 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 0.223787 1.778521 -0.295359 2 1 0 -0.602756 2.162927 -0.899043 3 1 0 0.248253 2.314379 0.657347 4 1 0 1.163599 1.952795 -0.826180 5 6 0 1.380735 -0.626062 1.001030 6 1 0 1.413086 -0.102483 1.960299 7 1 0 1.253358 -1.696486 1.183678 8 1 0 2.325519 -0.464489 0.475058 9 6 0 -1.562847 -0.275041 0.884500 10 1 0 -2.399347 0.099494 0.288359 11 1 0 -1.705227 -1.343766 1.065990 12 1 0 -1.545710 0.249887 1.843422 13 6 0 -0.041675 -0.877427 -1.590198 14 1 0 0.895883 -0.716665 -2.129208 15 1 0 -0.175957 -1.949223 -1.421059 16 1 0 -0.870593 -0.506349 -2.198949 17 15 0 -0.000007 0.000002 0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093332 0.000000 3 H 1.093339 1.780310 0.000000 4 H 1.093338 1.780302 1.780296 0.000000 5 C 2.966677 3.914457 3.169673 3.168020 0.000000 6 H 3.168691 4.167918 2.982573 3.471437 1.093334 7 H 3.914491 4.762138 4.168249 4.167114 1.093340 8 H 3.168898 4.167285 3.474244 2.981030 1.093329 9 C 2.966689 3.169620 3.168087 3.914484 2.966727 10 H 3.168705 2.982519 3.471549 4.167914 3.914505 11 H 3.914466 4.168176 4.167145 4.762120 3.168987 12 H 3.168947 3.474190 2.981141 4.167376 3.168752 13 C 2.966671 3.168006 3.914479 3.169632 2.966631 14 H 3.168701 3.471495 4.167918 2.982544 3.168861 15 H 3.914469 4.167066 4.762145 4.168217 3.168684 16 H 3.168904 2.981028 4.167343 3.474165 3.914419 17 P 1.816719 2.418653 2.418686 2.418678 1.816702 6 7 8 9 10 6 H 0.000000 7 H 1.780309 0.000000 8 H 1.780315 1.780306 0.000000 9 C 3.169116 3.168757 3.914451 0.000000 10 H 4.167832 4.167661 4.762068 1.093340 0.000000 11 H 3.473391 2.981860 4.167642 1.093336 1.780312 12 H 2.981996 3.472522 4.167633 1.093332 1.780319 13 C 3.914447 3.168968 3.168502 2.966642 3.168906 14 H 4.167588 3.473190 2.981552 3.914437 4.167648 15 H 4.167624 2.981857 3.472330 3.168904 3.473156 16 H 4.762105 4.167704 4.167397 3.168655 2.981750 17 P 2.418675 2.418681 2.418569 1.816702 2.418649 11 12 13 14 15 11 H 0.000000 12 H 1.780330 0.000000 13 C 3.168629 3.914423 0.000000 14 H 4.167532 4.762078 1.093339 0.000000 15 H 2.981721 4.167631 1.093337 1.780313 0.000000 16 H 3.472421 4.167546 1.093335 1.780319 1.780314 17 P 2.418627 2.418622 1.816712 2.418654 2.418663 16 17 16 H 0.000000 17 P 2.418640 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 -0.225132 1.778746 0.292972 2 1 0 0.600682 2.164414 0.896849 3 1 0 -0.249157 2.313408 -0.660417 4 1 0 -1.165482 1.953093 0.822814 5 6 0 -1.379533 -0.628161 -1.001372 6 1 0 -1.411430 -0.105792 -1.961316 7 1 0 -1.251342 -1.698731 -1.182590 8 1 0 -2.324843 -0.466524 -0.476368 9 6 0 1.563735 -0.275164 -0.882890 10 1 0 2.399518 0.100630 -0.286536 11 1 0 1.706926 -1.344025 -1.062940 12 1 0 1.547050 0.248564 -1.842476 13 6 0 0.040929 -0.875429 1.591318 14 1 0 -0.897166 -0.714583 2.129368 15 1 0 0.176014 -1.947350 1.423617 16 1 0 0.869122 -0.503081 2.200281 17 15 0 0.000007 0.000002 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079660 3.3079301 3.3078363 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 262.6409918882 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.827012700 A.U. after 10 cycles NFock= 10 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 0.10537582D+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=48719979. 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 2.14D+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 1.97D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.40D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.21D-05. 9 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.39D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 60.54 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 -- -77.34289 -10.37615 -10.37615 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80829 -4.96983 -4.96983 -4.96983 -0.99264 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73300 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60223 -0.60222 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53926 -0.53925 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10152 -0.05120 Alpha virt. eigenvalues -- -0.04127 -0.04127 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19720 0.24757 Alpha virt. eigenvalues -- 0.24758 0.29674 0.43578 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46741 0.46742 0.46743 0.47397 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57680 0.57682 0.57682 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69739 0.69739 Alpha virt. eigenvalues -- 0.71106 0.71603 0.71603 0.71604 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81600 0.81601 0.81601 1.09557 Alpha virt. eigenvalues -- 1.09559 1.09561 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23849 1.30715 1.30715 1.50563 1.50567 Alpha virt. eigenvalues -- 1.50568 1.75088 1.85232 1.85232 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87426 1.87426 1.88004 1.88004 Alpha virt. eigenvalues -- 1.88005 1.93267 1.93267 1.93268 1.96513 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14675 2.14675 2.14676 Alpha virt. eigenvalues -- 2.19090 2.19091 2.19091 2.19393 2.19393 Alpha virt. eigenvalues -- 2.41960 2.47503 2.47505 2.47506 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65359 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95809 3.00639 3.00640 Alpha virt. eigenvalues -- 3.00640 3.22452 3.22453 3.22453 3.24322 Alpha virt. eigenvalues -- 3.24323 3.25154 3.25154 3.25155 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27334 4.27334 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135761 0.377506 0.377506 0.377505 -0.032230 -0.001791 2 H 0.377506 0.484074 -0.016367 -0.016368 0.001666 0.000006 3 H 0.377506 -0.016367 0.484074 -0.016369 -0.001787 0.000783 4 H 0.377505 -0.016368 -0.016369 0.484076 -0.001796 -0.000138 5 C -0.032230 0.001666 -0.001787 -0.001796 5.135756 0.377509 6 H -0.001791 0.000006 0.000783 -0.000138 0.377509 0.484067 7 H 0.001666 -0.000029 0.000005 0.000006 0.377506 -0.016367 8 H -0.001793 0.000006 -0.000137 0.000786 0.377504 -0.016366 9 C -0.032230 -0.001787 -0.001796 0.001666 -0.032228 -0.001790 10 H -0.001791 0.000783 -0.000138 0.000006 0.001666 0.000006 11 H 0.001666 0.000005 0.000006 -0.000029 -0.001792 -0.000137 12 H -0.001792 -0.000137 0.000786 0.000006 -0.001792 0.000784 13 C -0.032231 -0.001796 0.001666 -0.001787 -0.032233 0.001666 14 H -0.001791 -0.000138 0.000006 0.000783 -0.001792 0.000006 15 H 0.001666 0.000006 -0.000029 0.000005 -0.001791 0.000006 16 H -0.001793 0.000786 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345210 -0.021430 -0.021430 -0.021428 0.345210 -0.021433 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032230 -0.001791 0.001666 -0.001792 2 H -0.000029 0.000006 -0.001787 0.000783 0.000005 -0.000137 3 H 0.000005 -0.000137 -0.001796 -0.000138 0.000006 0.000786 4 H 0.000006 0.000786 0.001666 0.000006 -0.000029 0.000006 5 C 0.377506 0.377504 -0.032228 0.001666 -0.001792 -0.001792 6 H -0.016367 -0.016366 -0.001790 0.000006 -0.000137 0.000784 7 H 0.484070 -0.016368 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016368 0.484079 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135739 0.377507 0.377506 0.377506 10 H 0.000006 -0.000029 0.377507 0.484072 -0.016367 -0.016367 11 H 0.000784 0.000006 0.377506 -0.016367 0.484072 -0.016365 12 H -0.000137 0.000006 0.377506 -0.016367 -0.016365 0.484074 13 C -0.001791 -0.001793 -0.032232 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000785 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021429 -0.021431 0.345214 -0.021431 -0.021431 -0.021433 13 14 15 16 17 1 C -0.032231 -0.001791 0.001666 -0.001793 0.345210 2 H -0.001796 -0.000138 0.000006 0.000786 -0.021430 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021430 4 H -0.001787 0.000783 0.000005 -0.000137 -0.021428 5 C -0.032233 -0.001792 -0.001791 0.001666 0.345210 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021433 7 H -0.001791 -0.000137 0.000784 0.000006 -0.021429 8 H -0.001793 0.000785 -0.000137 0.000006 -0.021431 9 C -0.032232 0.001666 -0.001792 -0.001792 0.345214 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021431 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021431 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021433 13 C 5.135755 0.377506 0.377505 0.377505 0.345218 14 H 0.377506 0.484074 -0.016367 -0.016366 -0.021431 15 H 0.377505 -0.016367 0.484073 -0.016367 -0.021430 16 H 0.377505 -0.016366 -0.016367 0.484077 -0.021432 17 P 0.345218 -0.021431 -0.021430 -0.021432 13.150751 Mulliken charges: 1 1 C -0.511043 2 H 0.193215 3 H 0.193216 4 H 0.193215 5 C -0.511042 6 H 0.193219 7 H 0.193218 8 H 0.193213 9 C -0.511029 10 H 0.193218 11 H 0.193216 12 H 0.193214 13 C -0.511040 14 H 0.193215 15 H 0.193216 16 H 0.193213 17 P 0.725567 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068602 5 C 0.068608 9 C 0.068619 13 C 0.068604 17 P 0.725567 APT charges: 1 1 C -0.269413 2 H 0.068784 3 H 0.068787 4 H 0.068788 5 C -0.269430 6 H 0.068803 7 H 0.068797 8 H 0.068774 9 C -0.269430 10 H 0.068794 11 H 0.068782 12 H 0.068780 13 C -0.269419 14 H 0.068787 15 H 0.068784 16 H 0.068774 17 P 1.252258 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063054 5 C -0.063055 9 C -0.063075 13 C -0.063074 17 P 1.252258 Electronic spatial extent (au): = 603.2773 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2625 YY= -31.2624 ZZ= -31.2630 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0003 ZZ= -0.0004 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5087 YYY= 2.0207 ZZZ= 1.0178 XYY= -0.4772 XXY= -0.7675 XXZ= -1.7440 XZZ= -0.0317 YZZ= -1.2528 YYZ= 0.7255 XYZ= -0.2859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.2814 YYYY= -232.4496 ZZZZ= -239.1065 XXXY= 1.4024 XXXZ= -1.8361 YYYX= -2.4095 YYYZ= 2.0724 ZZZX= 1.1505 ZZZY= -6.5097 XXYY= -83.5718 XXZZ= -76.9056 YYZZ= -79.7281 XXYZ= 4.4381 YYXZ= 0.6868 ZZXY= 1.0068 N-N= 2.626409918882D+02 E-N=-1.693497706052D+03 KE= 4.978517567717D+02 Exact polarizability: 60.536 0.000 60.536 0.000 0.000 60.535 Approx polarizability: 83.314 0.000 83.314 0.000 0.000 83.312 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 --- -0.0013 0.0019 0.0037 6.9428 9.9472 16.7006 Low frequencies --- 157.5732 192.9032 193.1223 Diagonal vibrational polarizability: 3.5345037 3.5360857 3.5336775 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 -- 157.5721 192.9024 193.1214 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0147 0.0225 0.0225 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 2 1 -0.15 -0.06 0.24 -0.16 -0.04 0.21 -0.19 -0.09 0.34 3 1 0.29 0.03 0.01 0.26 0.02 -0.01 0.41 0.05 0.02 4 1 -0.14 0.03 -0.26 -0.15 0.02 -0.26 -0.18 0.04 -0.34 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.02 6 1 -0.17 0.20 0.11 0.00 -0.04 0.00 0.03 -0.05 -0.02 7 1 0.15 0.06 -0.24 0.01 -0.02 0.04 -0.07 -0.01 0.09 8 1 0.03 -0.26 0.13 0.00 -0.01 0.01 -0.01 0.10 -0.01 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.02 10 1 -0.03 0.26 -0.13 0.04 -0.41 0.19 -0.01 0.05 -0.07 11 1 0.14 -0.02 0.25 -0.22 0.05 -0.41 0.01 -0.01 0.04 12 1 -0.11 -0.23 -0.13 0.17 0.39 0.20 -0.05 -0.07 -0.05 13 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.00 14 1 0.11 0.23 0.12 0.10 0.17 0.10 -0.13 -0.33 -0.16 15 1 -0.28 -0.03 -0.01 -0.17 -0.01 0.01 0.41 0.05 0.01 16 1 0.17 -0.20 -0.11 0.14 -0.11 -0.08 -0.22 0.27 0.15 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 -- 193.4267 221.5011 221.5870 Red. masses -- 1.0255 2.3368 2.3373 Frc consts -- 0.0226 0.0675 0.0676 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.13 0.03 -0.11 0.11 -0.01 0.13 2 1 -0.06 -0.02 0.10 0.19 0.00 -0.17 0.18 -0.17 0.16 3 1 0.07 0.02 0.03 0.19 -0.07 -0.17 0.15 0.11 0.20 4 1 -0.06 -0.01 -0.06 0.16 0.21 -0.12 0.15 0.03 0.19 5 6 0.00 0.00 0.00 -0.06 -0.08 0.14 0.09 -0.14 -0.04 6 1 0.30 -0.34 -0.20 -0.22 -0.17 0.10 0.10 -0.21 -0.08 7 1 -0.25 -0.10 0.41 -0.05 -0.09 0.22 0.25 -0.14 0.04 8 1 -0.04 0.44 -0.22 0.00 -0.08 0.26 0.03 -0.24 -0.12 9 6 0.00 0.02 -0.01 0.05 0.16 0.03 -0.07 0.05 -0.15 10 1 -0.02 0.18 -0.08 -0.04 0.24 0.10 0.01 0.06 -0.27 11 1 0.10 0.01 0.13 0.21 0.20 -0.04 -0.07 0.07 -0.23 12 1 -0.08 -0.10 -0.07 0.03 0.24 0.08 -0.25 0.09 -0.12 13 6 0.01 -0.02 -0.01 -0.11 -0.12 -0.06 -0.13 0.10 0.06 14 1 0.10 0.16 0.10 -0.16 -0.14 -0.13 -0.18 0.22 -0.06 15 1 -0.22 -0.04 -0.04 -0.16 -0.10 -0.19 -0.18 0.07 0.19 16 1 0.15 -0.18 -0.10 -0.15 -0.24 0.06 -0.18 0.12 0.11 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 -- 269.1349 269.5294 269.5678 Red. masses -- 2.4732 2.4742 2.4744 Frc consts -- 0.1055 0.1059 0.1059 IR Inten -- 1.7670 1.7702 1.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.13 -0.01 0.13 0.06 0.03 -0.02 -0.02 0.15 2 1 0.11 -0.21 -0.02 0.26 -0.16 0.01 -0.03 -0.15 0.24 3 1 0.10 -0.10 0.00 0.23 0.10 0.05 -0.07 0.22 0.29 4 1 0.10 -0.05 0.01 0.20 0.27 0.08 -0.02 -0.21 0.22 5 6 -0.11 0.08 -0.07 -0.01 -0.11 -0.10 -0.10 -0.07 0.09 6 1 -0.03 0.20 0.00 0.04 -0.16 -0.13 -0.32 -0.18 0.04 7 1 -0.29 0.08 -0.19 0.17 -0.10 -0.04 -0.11 -0.09 0.19 8 1 -0.07 0.19 -0.04 -0.09 -0.22 -0.22 0.01 -0.03 0.28 9 6 0.05 0.14 0.03 -0.06 0.00 0.13 0.12 -0.06 0.06 10 1 -0.08 0.27 0.14 -0.14 0.00 0.24 0.02 -0.06 0.21 11 1 0.30 0.19 -0.08 -0.05 -0.01 0.19 0.10 -0.08 0.17 12 1 0.01 0.25 0.09 0.09 -0.04 0.11 0.34 -0.12 0.03 13 6 0.04 0.11 0.10 0.14 -0.01 -0.04 -0.03 0.10 -0.10 14 1 0.06 0.22 0.11 0.25 -0.14 0.17 -0.04 0.16 -0.14 15 1 0.07 0.07 0.36 0.24 0.02 -0.12 -0.05 0.09 0.00 16 1 0.05 0.29 -0.04 0.24 0.06 -0.21 -0.05 0.13 -0.09 17 15 -0.03 -0.12 -0.03 -0.12 0.03 -0.01 0.02 0.03 -0.13 10 11 12 A A A Frequencies -- 613.9057 754.3367 754.4956 Red. masses -- 3.9128 3.5869 3.5867 Frc consts -- 0.8688 1.2026 1.2030 IR Inten -- 0.0000 4.2294 4.2304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.25 0.04 -0.04 0.32 0.06 -0.05 0.02 -0.03 2 1 -0.03 0.24 0.04 -0.04 0.34 0.05 0.08 -0.26 -0.01 3 1 -0.03 0.24 0.04 -0.04 0.29 0.04 0.05 0.18 0.06 4 1 -0.03 0.24 0.04 -0.05 0.34 0.05 0.04 0.15 0.08 5 6 -0.20 -0.09 -0.14 0.08 -0.02 0.05 0.23 0.12 0.17 6 1 -0.19 -0.08 -0.14 0.16 0.16 0.15 0.21 0.07 0.15 7 1 -0.19 -0.09 -0.14 -0.16 -0.01 -0.11 0.31 0.12 0.22 8 1 -0.19 -0.08 -0.13 0.13 0.15 0.09 0.23 0.08 0.17 9 6 0.22 -0.04 -0.12 -0.08 -0.03 0.05 0.09 -0.03 -0.10 10 1 0.22 -0.04 -0.12 -0.17 0.11 0.08 -0.07 0.02 0.10 11 1 0.21 -0.04 -0.12 0.16 0.02 -0.10 0.21 -0.03 -0.03 12 1 0.21 -0.03 -0.12 -0.20 0.11 0.13 0.32 -0.02 -0.11 13 6 0.01 -0.12 0.23 0.00 0.03 -0.15 -0.04 -0.09 0.13 14 1 0.00 -0.12 0.22 0.00 0.20 -0.21 0.06 -0.12 0.31 15 1 0.01 -0.12 0.21 0.00 -0.01 0.12 0.08 -0.09 0.21 16 1 0.01 -0.12 0.22 -0.03 0.20 -0.21 0.05 0.05 -0.07 17 15 0.00 0.00 0.00 0.02 -0.18 -0.01 -0.15 -0.01 -0.10 13 14 15 A A A Frequencies -- 754.8293 821.9446 822.0712 Red. masses -- 3.5858 1.1709 1.1710 Frc consts -- 1.2037 0.4661 0.4662 IR Inten -- 4.2336 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.04 0.07 0.00 0.03 0.02 0.01 -0.05 2 1 0.06 -0.03 -0.08 -0.15 0.43 0.04 -0.05 -0.08 0.11 3 1 0.09 -0.26 -0.09 -0.14 -0.18 -0.07 -0.08 0.30 0.12 4 1 -0.01 0.23 -0.02 -0.08 -0.27 -0.14 0.02 -0.27 0.06 5 6 -0.03 0.00 0.04 -0.03 0.07 0.00 -0.03 -0.02 0.05 6 1 0.22 0.07 0.08 -0.06 -0.20 -0.14 0.33 0.14 0.12 7 1 0.08 0.03 -0.06 0.39 0.07 0.24 0.03 0.02 -0.16 8 1 -0.17 -0.07 -0.20 -0.15 -0.24 -0.12 -0.20 -0.04 -0.26 9 6 0.25 -0.05 -0.12 -0.02 -0.04 -0.02 -0.02 -0.04 -0.03 10 1 0.31 -0.03 -0.21 -0.20 0.13 0.14 -0.24 0.11 0.18 11 1 0.28 -0.04 -0.20 0.28 0.01 -0.08 0.27 0.01 -0.06 12 1 0.12 -0.01 -0.09 0.03 0.10 0.06 0.10 0.10 0.04 13 6 -0.03 0.13 -0.21 -0.02 -0.03 -0.01 0.03 0.05 0.03 14 1 0.03 0.02 -0.07 0.03 0.05 0.05 -0.07 -0.10 -0.11 15 1 0.04 0.16 -0.32 0.05 -0.04 0.17 -0.09 0.08 -0.32 16 1 0.04 0.13 -0.31 0.00 0.14 -0.14 -0.02 -0.26 0.28 17 15 -0.10 -0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.5174 972.0811 972.1749 Red. masses -- 1.1709 1.2998 1.2997 Frc consts -- 0.4667 0.7237 0.7238 IR Inten -- 0.0002 0.0002 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 0.07 0.02 -0.04 0.05 -0.01 0.07 2 1 0.05 0.05 -0.09 -0.11 0.13 0.12 -0.06 0.34 -0.02 3 1 0.09 -0.25 -0.10 -0.14 0.19 0.06 -0.04 -0.30 -0.10 4 1 -0.02 0.26 -0.05 0.00 -0.38 -0.02 -0.07 -0.02 -0.12 5 6 -0.02 0.00 0.03 -0.02 -0.05 0.06 0.05 -0.06 -0.03 6 1 0.18 0.05 0.05 0.30 0.16 0.16 -0.06 0.11 0.07 7 1 0.06 0.02 -0.05 -0.07 -0.01 -0.19 -0.31 -0.08 -0.14 8 1 -0.13 -0.05 -0.16 -0.15 0.02 -0.19 0.19 0.19 0.17 9 6 -0.02 0.05 -0.05 0.02 0.08 0.01 -0.04 0.01 -0.07 10 1 -0.14 -0.09 0.20 0.18 -0.15 -0.08 -0.23 -0.01 0.22 11 1 -0.15 -0.03 0.25 -0.34 0.00 0.17 0.04 -0.01 0.14 12 1 0.41 -0.13 -0.15 0.09 -0.14 -0.11 0.33 -0.03 -0.10 13 6 0.06 -0.03 -0.02 -0.06 -0.05 -0.03 -0.05 0.05 0.03 14 1 -0.09 0.27 -0.36 0.08 0.02 0.19 0.03 -0.23 0.26 15 1 -0.14 -0.10 0.26 0.11 -0.06 0.21 0.08 0.12 -0.29 16 1 -0.13 0.01 0.21 0.03 0.22 -0.30 0.09 -0.08 -0.08 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 -- 1012.9229 1013.0151 1013.0727 Red. masses -- 1.5943 1.5937 1.5937 Frc consts -- 0.9637 0.9636 0.9637 IR Inten -- 77.6524 77.6673 77.6564 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 0.01 -0.02 0.10 0.09 0.00 -0.02 2 1 -0.09 0.23 0.06 0.01 0.30 -0.11 -0.12 0.22 0.12 3 1 -0.11 0.03 0.01 0.02 -0.42 -0.14 -0.17 0.03 0.01 4 1 -0.03 -0.15 -0.06 -0.09 0.16 -0.15 -0.03 -0.39 -0.08 5 6 0.00 0.07 -0.01 -0.01 -0.04 0.08 0.07 -0.05 -0.04 6 1 -0.11 -0.15 -0.12 0.33 0.16 0.16 -0.15 0.10 0.05 7 1 0.24 0.06 0.22 -0.01 0.01 -0.19 -0.29 -0.08 -0.06 8 1 0.01 -0.13 0.06 -0.14 0.04 -0.19 0.26 0.21 0.24 9 6 0.03 0.09 0.02 0.03 -0.03 0.09 0.04 -0.03 0.01 10 1 0.26 -0.19 -0.13 0.22 0.05 -0.23 0.08 0.03 -0.09 11 1 -0.39 0.00 0.16 -0.02 0.02 -0.20 0.10 0.00 -0.11 12 1 0.03 -0.18 -0.13 -0.40 0.05 0.13 -0.08 0.03 0.04 13 6 0.04 0.08 0.03 0.01 0.01 0.04 0.09 -0.04 -0.02 14 1 -0.08 -0.14 -0.11 -0.02 -0.07 0.01 -0.07 0.24 -0.37 15 1 -0.10 0.12 -0.36 -0.03 0.01 -0.05 -0.17 -0.10 0.22 16 1 0.02 -0.26 0.27 0.00 -0.11 0.13 -0.13 0.01 0.24 17 15 -0.04 -0.08 -0.02 -0.01 0.02 -0.09 -0.09 0.03 0.02 22 23 24 A A A Frequencies -- 1360.4772 1360.6036 1360.8635 Red. masses -- 1.2061 1.2061 1.2059 Frc consts -- 1.3153 1.3155 1.3158 IR Inten -- 20.9647 20.9998 20.8977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.02 -0.01 0.04 0.00 0.00 0.01 0.00 2 1 -0.21 0.41 -0.03 0.07 -0.15 0.00 0.00 -0.03 0.02 3 1 -0.05 0.39 0.25 0.04 -0.14 -0.09 -0.01 -0.02 -0.02 4 1 0.11 0.45 -0.01 -0.03 -0.17 0.02 0.01 -0.02 0.01 5 6 -0.05 -0.03 -0.04 -0.07 -0.03 -0.05 -0.01 0.00 -0.01 6 1 0.24 0.19 0.08 0.31 0.21 0.08 0.04 0.04 0.01 7 1 0.27 -0.02 0.16 0.32 -0.01 0.19 0.03 -0.01 0.05 8 1 0.14 0.15 0.24 0.17 0.15 0.30 0.03 0.01 0.05 9 6 0.01 -0.01 -0.01 -0.07 0.01 0.03 0.07 -0.01 -0.04 10 1 -0.05 0.04 0.04 0.19 -0.11 -0.24 -0.21 0.10 0.27 11 1 -0.06 -0.02 0.04 0.29 0.08 -0.13 -0.30 -0.09 0.17 12 1 -0.06 0.04 0.02 0.30 -0.11 -0.05 -0.33 0.13 0.05 13 6 0.00 -0.01 0.01 -0.01 0.02 -0.04 0.00 0.05 -0.09 14 1 -0.02 0.06 -0.04 0.08 -0.12 0.16 0.17 -0.25 0.32 15 1 0.01 0.00 -0.08 0.02 -0.02 0.22 -0.02 -0.05 0.44 16 1 0.01 0.06 -0.05 -0.06 -0.15 0.14 -0.13 -0.28 0.31 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 -- 1388.1749 1453.7501 1453.8063 Red. masses -- 1.1842 1.0491 1.0491 Frc consts -- 1.3445 1.3063 1.3064 IR Inten -- 0.0005 0.0002 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 -0.03 0.00 -0.02 0.02 0.01 -0.02 2 1 -0.13 0.25 -0.02 -0.12 0.19 0.00 -0.15 -0.08 0.27 3 1 -0.04 0.24 0.15 0.39 -0.05 -0.06 -0.18 -0.13 -0.08 4 1 0.07 0.28 -0.01 0.16 -0.13 0.35 0.10 0.14 0.10 5 6 0.05 0.02 0.03 0.02 -0.03 0.00 0.01 0.01 -0.01 6 1 -0.23 -0.16 -0.06 -0.32 0.22 0.14 0.04 0.09 0.03 7 1 -0.24 0.01 -0.15 0.17 -0.03 0.14 -0.11 -0.03 0.14 8 1 -0.13 -0.12 -0.22 -0.08 0.27 -0.26 -0.02 -0.14 0.00 9 6 -0.05 0.01 0.03 0.01 0.02 0.01 0.01 -0.03 0.02 10 1 0.17 -0.09 -0.21 -0.06 -0.04 0.14 -0.07 0.40 -0.13 11 1 0.25 0.07 -0.13 0.01 0.05 -0.20 -0.29 -0.02 -0.22 12 1 0.26 -0.10 -0.04 -0.08 -0.23 -0.12 0.24 -0.01 0.02 13 6 0.00 0.03 -0.06 0.00 0.02 0.01 -0.03 0.02 0.01 14 1 0.11 -0.16 0.21 -0.11 -0.19 -0.12 -0.11 0.09 -0.17 15 1 -0.01 -0.03 0.29 -0.09 -0.02 0.12 0.34 0.04 0.14 16 1 -0.08 -0.19 0.20 0.13 -0.05 -0.13 0.21 -0.34 -0.10 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 -- 1453.8909 1461.2599 1461.3211 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3065 1.3126 1.3127 IR Inten -- 0.0000 0.0003 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.01 -0.02 2 1 0.16 0.05 -0.26 -0.09 0.17 -0.02 -0.19 -0.07 0.30 3 1 0.12 0.13 0.09 0.32 -0.04 -0.04 -0.15 -0.15 -0.10 4 1 -0.12 -0.11 -0.14 0.12 -0.12 0.27 0.13 0.14 0.15 5 6 0.02 0.01 -0.03 -0.01 0.03 0.00 -0.01 0.00 0.02 6 1 0.03 0.24 0.11 0.27 -0.16 -0.10 -0.01 -0.22 -0.10 7 1 -0.22 -0.08 0.34 -0.17 0.01 -0.09 0.18 0.07 -0.30 8 1 -0.05 -0.28 -0.05 0.07 -0.25 0.21 0.05 0.22 0.06 9 6 0.01 0.02 0.02 0.01 -0.02 0.02 0.01 0.02 0.01 10 1 -0.09 -0.03 0.17 -0.08 0.31 -0.07 -0.08 -0.10 0.20 11 1 -0.01 0.06 -0.27 -0.23 0.00 -0.22 0.05 0.06 -0.24 12 1 -0.09 -0.29 -0.15 0.18 -0.06 -0.02 -0.14 -0.30 -0.16 13 6 -0.02 -0.02 -0.01 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 14 1 0.12 0.32 0.13 0.08 -0.11 0.13 0.14 0.29 0.16 15 1 0.26 0.04 -0.13 -0.31 -0.03 -0.10 0.18 0.03 -0.16 16 1 -0.12 -0.05 0.16 -0.16 0.28 0.06 -0.17 0.02 0.19 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 -- 1480.8439 1480.8603 1480.9038 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3451 1.3451 1.3452 IR Inten -- 25.6128 25.5747 25.6285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 0.00 0.02 -0.03 -0.01 0.01 2 1 -0.14 0.09 0.11 0.16 -0.11 -0.12 0.14 0.18 -0.32 3 1 0.18 -0.11 -0.08 -0.16 0.10 0.07 0.36 0.15 0.09 4 1 0.14 -0.04 0.27 -0.15 0.01 -0.27 -0.06 -0.23 0.01 5 6 0.01 -0.01 -0.01 0.00 -0.03 0.01 -0.01 0.00 0.02 6 1 -0.15 0.17 0.10 -0.29 0.07 0.06 0.02 -0.28 -0.14 7 1 0.01 -0.04 0.17 0.27 0.02 -0.02 0.15 0.08 -0.34 8 1 -0.07 0.03 -0.16 -0.05 0.36 -0.20 0.07 0.19 0.11 9 6 -0.02 -0.02 -0.02 0.01 -0.02 0.02 0.00 -0.01 0.00 10 1 0.12 0.02 -0.22 -0.07 0.38 -0.13 0.00 0.10 -0.06 11 1 0.01 -0.07 0.34 -0.28 -0.02 -0.20 -0.08 -0.03 0.04 12 1 0.10 0.35 0.19 0.25 -0.01 0.01 0.06 0.08 0.05 13 6 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 14 1 0.17 0.32 0.19 0.10 -0.01 0.14 -0.04 0.21 -0.09 15 1 0.17 0.04 -0.21 -0.15 -0.01 -0.10 0.37 0.04 0.07 16 1 -0.20 0.05 0.22 -0.15 0.17 0.10 0.10 -0.29 0.01 17 15 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3063.2345 3063.2450 3063.3048 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7113 5.7113 5.7115 IR Inten -- 4.8692 4.8711 4.8728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 -0.02 0.00 2 1 0.18 0.08 0.13 0.28 0.12 0.20 0.19 0.08 0.13 3 1 0.00 0.11 -0.21 -0.01 0.17 -0.32 0.00 0.12 -0.22 4 1 -0.20 0.03 0.11 -0.31 0.05 0.18 -0.22 0.04 0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 6 1 0.00 0.02 -0.04 0.00 0.03 -0.06 0.01 -0.24 0.43 7 1 0.01 -0.04 -0.01 0.01 -0.08 -0.01 -0.06 0.48 0.08 8 1 -0.03 0.00 0.02 -0.07 0.01 0.04 0.42 -0.08 -0.24 9 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 -0.37 -0.17 -0.27 0.00 0.00 0.00 0.10 0.04 0.07 11 1 -0.06 0.47 0.08 0.00 0.00 0.00 0.02 -0.13 -0.02 12 1 0.02 -0.23 0.42 0.00 -0.01 0.01 0.00 0.07 -0.12 13 6 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 0.01 -0.01 14 1 -0.17 0.03 0.10 0.38 -0.07 -0.21 -0.10 0.02 0.06 15 1 0.03 -0.20 -0.04 -0.05 0.43 0.08 0.02 -0.12 -0.02 16 1 0.16 0.07 0.11 -0.34 -0.16 -0.24 0.09 0.04 0.06 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 -- 3065.3473 3156.5692 3156.5930 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7204 6.4915 6.4918 IR Inten -- 0.0009 0.0004 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 -0.01 0.04 0.05 0.00 0.02 2 1 -0.22 -0.10 -0.16 -0.08 -0.04 -0.05 -0.31 -0.14 -0.23 3 1 0.01 -0.14 0.25 -0.01 0.17 -0.31 0.01 0.06 -0.11 4 1 0.25 -0.04 -0.14 0.22 -0.04 -0.12 -0.24 0.04 0.14 5 6 -0.02 -0.01 -0.01 0.02 0.00 -0.03 0.01 -0.04 0.01 6 1 0.00 -0.14 0.26 0.01 -0.12 0.21 0.00 0.12 -0.23 7 1 -0.04 0.29 0.05 -0.01 0.08 0.01 -0.05 0.38 0.06 8 1 0.25 -0.05 -0.14 -0.28 0.05 0.15 -0.11 0.01 0.06 9 6 0.02 0.00 -0.01 -0.02 -0.04 -0.03 -0.01 0.03 -0.03 10 1 -0.21 -0.10 -0.16 0.34 0.15 0.25 0.07 0.04 0.05 11 1 -0.03 0.28 0.04 -0.05 0.33 0.05 0.03 -0.27 -0.05 12 1 0.01 -0.14 0.25 0.00 -0.06 0.09 0.01 -0.18 0.33 13 6 0.00 -0.01 0.02 0.01 0.04 0.02 -0.05 0.01 0.00 14 1 0.25 -0.04 -0.14 0.07 0.00 -0.04 0.35 -0.06 -0.20 15 1 -0.04 0.28 0.05 0.05 -0.41 -0.06 0.00 -0.11 -0.02 16 1 -0.22 -0.10 -0.16 -0.26 -0.11 -0.19 0.22 0.11 0.17 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 -- 3157.0509 3157.0663 3157.1195 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4818 6.4820 6.4822 IR Inten -- 0.0013 0.0006 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 -0.04 -0.01 0.04 0.00 0.00 0.00 2 1 0.36 0.17 0.26 0.07 0.03 0.06 -0.02 -0.01 -0.02 3 1 0.00 -0.16 0.29 -0.02 0.20 -0.35 0.00 0.00 -0.01 4 1 0.12 -0.02 -0.08 0.43 -0.08 -0.24 -0.02 0.00 0.01 5 6 0.02 -0.05 0.00 0.02 -0.01 -0.02 0.03 0.02 -0.05 6 1 0.00 0.12 -0.23 0.01 -0.08 0.14 0.02 -0.21 0.39 7 1 -0.06 0.48 0.08 -0.01 0.11 0.01 0.01 -0.05 -0.02 8 1 -0.20 0.03 0.12 -0.23 0.04 0.13 -0.34 0.06 0.18 9 6 0.01 0.02 0.02 0.01 0.05 0.00 0.02 -0.02 0.04 10 1 -0.18 -0.08 -0.13 -0.16 -0.06 -0.11 -0.26 -0.12 -0.18 11 1 0.02 -0.15 -0.02 0.06 -0.43 -0.07 -0.01 0.10 0.02 12 1 0.00 0.04 -0.06 0.01 -0.11 0.21 0.00 0.21 -0.38 13 6 0.01 0.04 0.02 0.01 -0.03 -0.02 -0.05 0.00 0.00 14 1 0.09 -0.01 -0.04 -0.20 0.03 0.11 0.37 -0.07 -0.21 15 1 0.05 -0.35 -0.05 -0.04 0.32 0.05 0.00 -0.06 -0.01 16 1 -0.20 -0.08 -0.14 0.07 0.03 0.05 0.27 0.13 0.21 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 -- 3158.9463 3159.0118 3159.0479 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4943 6.4946 6.4947 IR Inten -- 3.7138 3.7146 3.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.04 0.00 0.02 0.02 0.01 -0.05 2 1 0.23 0.11 0.17 -0.30 -0.14 -0.22 0.05 0.02 0.02 3 1 0.00 -0.07 0.13 0.00 0.07 -0.12 0.01 -0.22 0.39 4 1 0.12 -0.02 -0.07 -0.23 0.04 0.14 -0.34 0.06 0.18 5 6 0.01 -0.03 0.00 0.02 -0.04 -0.01 0.03 0.02 -0.05 6 1 0.00 0.06 -0.12 0.00 0.06 -0.12 0.02 -0.22 0.40 7 1 -0.03 0.29 0.05 -0.05 0.39 0.07 0.01 -0.05 -0.02 8 1 -0.13 0.02 0.07 -0.24 0.03 0.13 -0.35 0.06 0.19 9 6 -0.02 -0.05 -0.03 0.01 -0.02 0.03 -0.01 0.02 -0.03 10 1 0.33 0.14 0.23 -0.14 -0.07 -0.10 0.12 0.06 0.09 11 1 -0.06 0.41 0.07 -0.02 0.19 0.04 0.02 -0.17 -0.03 12 1 0.00 -0.01 0.00 -0.01 0.17 -0.32 0.00 -0.17 0.31 13 6 -0.02 -0.05 -0.02 0.05 -0.02 -0.01 0.02 -0.01 -0.01 14 1 0.00 -0.01 -0.01 -0.37 0.06 0.22 -0.19 0.03 0.11 15 1 -0.06 0.42 0.06 -0.02 0.22 0.03 -0.01 0.10 0.02 16 1 0.33 0.14 0.24 -0.16 -0.08 -0.13 -0.08 -0.04 -0.06 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 -- 545.57429 545.58020 545.59568 X 0.99995 -0.00767 0.00668 Y 0.00767 0.99997 0.00023 Z -0.00668 -0.00017 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15875 Rotational constants (GHZ): 3.30797 3.30793 3.30784 Zero-point vibrational energy 400922.5 (Joules/Mol) 95.82277 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 226.71 277.54 277.86 278.30 318.69 (Kelvin) 318.81 387.22 387.79 387.85 883.27 1085.32 1085.55 1086.03 1182.59 1182.78 1183.42 1398.61 1398.74 1457.37 1457.50 1457.58 1957.42 1957.60 1957.98 1997.27 2091.62 2091.70 2091.82 2102.42 2102.51 2130.60 2130.63 2130.69 4407.31 4407.32 4407.41 4410.35 4541.59 4541.63 4542.29 4542.31 4542.39 4545.01 4545.11 4545.16 Zero-point correction= 0.152703 (Hartree/Particle) Thermal correction to Energy= 0.161229 Thermal correction to Enthalpy= 0.162173 Thermal correction to Gibbs Free Energy= 0.121171 Sum of electronic and zero-point Energies= -500.674309 Sum of electronic and thermal Energies= -500.665784 Sum of electronic and thermal Enthalpies= -500.664839 Sum of electronic and thermal Free Energies= -500.705842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.173 30.299 86.297 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.588 Vibrational 99.395 24.337 20.270 Vibration 1 0.621 1.894 2.579 Vibration 2 0.635 1.850 2.200 Vibration 3 0.635 1.849 2.198 Vibration 4 0.635 1.849 2.195 Vibration 5 0.648 1.808 1.947 Vibration 6 0.648 1.808 1.946 Vibration 7 0.674 1.730 1.602 Vibration 8 0.674 1.729 1.599 Vibration 9 0.674 1.729 1.599 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.184230D-55 -55.734639 -128.333749 Total V=0 0.319047D+15 14.503854 33.396359 Vib (Bot) 0.373871D-68 -68.427278 -157.559631 Vib (Bot) 1 0.128395D+01 0.108550 0.249945 Vib (Bot) 2 0.103642D+01 0.015535 0.035771 Vib (Bot) 3 0.103516D+01 0.015007 0.034556 Vib (Bot) 4 0.103341D+01 0.014272 0.032863 Vib (Bot) 5 0.892451D+00 -0.049415 -0.113783 Vib (Bot) 6 0.892073D+00 -0.049600 -0.114207 Vib (Bot) 7 0.718401D+00 -0.143633 -0.330728 Vib (Bot) 8 0.717205D+00 -0.144357 -0.332394 Vib (Bot) 9 0.717089D+00 -0.144427 -0.332555 Vib (Bot) 10 0.239744D+00 -0.620252 -1.428182 Vib (V=0) 0.647463D+02 1.811215 4.170476 Vib (V=0) 1 0.187788D+01 0.273667 0.630141 Vib (V=0) 2 0.165072D+01 0.217674 0.501213 Vib (V=0) 3 0.164959D+01 0.217376 0.500526 Vib (V=0) 4 0.164801D+01 0.216961 0.499570 Vib (V=0) 5 0.152297D+01 0.182692 0.420663 Vib (V=0) 6 0.152264D+01 0.182598 0.420446 Vib (V=0) 7 0.137527D+01 0.138388 0.318651 Vib (V=0) 8 0.137429D+01 0.138078 0.317937 Vib (V=0) 9 0.137419D+01 0.138048 0.317868 Vib (V=0) 10 0.105451D+01 0.023049 0.053073 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144257D+06 5.159138 11.879355 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002421 -0.000071920 0.000014028 2 1 0.000013780 -0.000020096 0.000019111 3 1 -0.000001656 -0.000029240 -0.000022533 4 1 -0.000028027 -0.000019875 0.000012713 5 6 -0.000059711 0.000022722 -0.000034360 6 1 -0.000009026 -0.000007747 -0.000028815 7 1 -0.000009356 0.000034072 -0.000015564 8 1 -0.000027067 0.000002380 0.000007095 9 6 0.000065336 0.000008489 -0.000045719 10 1 0.000034089 -0.000007285 0.000009226 11 1 0.000012783 0.000031130 -0.000005927 12 1 0.000006149 -0.000011297 -0.000025376 13 6 0.000013017 0.000034387 0.000062604 14 1 -0.000024436 0.000001904 0.000022355 15 1 0.000005271 0.000031887 0.000003588 16 1 0.000019726 -0.000002638 0.000024667 17 15 -0.000008451 0.000003129 0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071920 RMS 0.000026490 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 --- 0.00095 0.00148 0.00149 0.00149 0.00417 Eigenvalues --- 0.00417 0.00714 0.00716 0.00717 0.03871 Eigenvalues --- 0.03873 0.03874 0.03916 0.05230 0.05232 Eigenvalues --- 0.05233 0.06186 0.06187 0.09889 0.09889 Eigenvalues --- 0.09889 0.10172 0.10172 0.10174 0.11145 Eigenvalues --- 0.11145 0.15985 0.15987 0.15989 0.20325 Eigenvalues --- 0.35723 0.35731 0.35743 0.56633 0.64908 Eigenvalues --- 0.64916 0.64930 0.72700 0.72701 0.72704 Eigenvalues --- 0.83487 0.83491 0.83502 0.86487 0.86489 Angle between quadratic step and forces= 68.73 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000006 0.000002 -0.000002 -0.000014 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.42290 0.00000 0.00000 -0.00004 -0.00002 0.42287 Y1 3.36092 -0.00007 0.00000 -0.00069 -0.00070 3.36022 Z1 -0.55815 0.00001 0.00000 0.00006 0.00007 -0.55808 X2 -1.13904 0.00001 0.00000 -0.00144 -0.00140 -1.14044 Y2 4.08734 -0.00002 0.00000 -0.00016 -0.00016 4.08718 Z2 -1.69895 0.00002 0.00000 0.00245 0.00244 -1.69651 X3 0.46913 0.00000 0.00000 0.00274 0.00273 0.47186 Y3 4.37354 -0.00003 0.00000 -0.00110 -0.00111 4.37243 Z3 1.24221 -0.00002 0.00000 0.00012 0.00013 1.24233 X4 2.19888 -0.00003 0.00000 -0.00144 -0.00141 2.19747 Y4 3.69025 -0.00002 0.00000 -0.00109 -0.00110 3.68915 Z4 -1.56125 0.00001 0.00000 -0.00236 -0.00233 -1.56359 X5 2.60921 -0.00006 0.00000 -0.00062 -0.00065 2.60856 Y5 -1.18309 0.00002 0.00000 0.00017 0.00016 -1.18293 Z5 1.89167 -0.00003 0.00000 -0.00017 -0.00013 1.89154 X6 2.67035 -0.00001 0.00000 -0.00132 -0.00137 2.66898 Y6 -0.19366 -0.00001 0.00000 -0.00054 -0.00055 -0.19422 Z6 3.70443 -0.00003 0.00000 0.00015 0.00019 3.70462 X7 2.36850 -0.00001 0.00000 -0.00031 -0.00035 2.36816 Y7 -3.20589 0.00003 0.00000 0.00007 0.00006 -3.20584 Z7 2.23683 -0.00002 0.00000 -0.00110 -0.00106 2.23576 X8 4.39459 -0.00003 0.00000 -0.00052 -0.00053 4.39406 Y8 -0.87776 0.00000 0.00000 0.00097 0.00095 -0.87680 Z8 0.89773 0.00001 0.00000 0.00042 0.00048 0.89821 X9 -2.95335 0.00007 0.00000 0.00045 0.00042 -2.95293 Y9 -0.51975 0.00001 0.00000 0.00020 0.00021 -0.51954 Z9 1.67146 -0.00005 0.00000 -0.00040 -0.00044 1.67102 X10 -4.53411 0.00003 0.00000 0.00056 0.00055 -4.53356 Y10 0.18802 -0.00001 0.00000 -0.00058 -0.00057 0.18745 Z10 0.54492 0.00001 0.00000 -0.00088 -0.00094 0.54398 X11 -3.22241 0.00001 0.00000 0.00077 0.00073 -3.22168 Y11 -2.53935 0.00003 0.00000 0.00042 0.00042 -2.53893 Z11 2.01443 -0.00001 0.00000 0.00054 0.00050 2.01493 X12 -2.92097 0.00001 0.00000 0.00005 0.00000 -2.92097 Y12 0.47222 -0.00001 0.00000 0.00101 0.00101 0.47323 Z12 3.48356 -0.00003 0.00000 -0.00091 -0.00095 3.48261 X13 -0.07875 0.00001 0.00000 0.00025 0.00029 -0.07847 Y13 -1.65810 0.00003 0.00000 0.00031 0.00031 -1.65779 Z13 -3.00504 0.00006 0.00000 0.00050 0.00050 -3.00454 X14 1.69297 -0.00002 0.00000 0.00014 0.00019 1.69317 Y14 -1.35430 0.00000 0.00000 0.00063 0.00062 -1.35368 Z14 -4.02362 0.00002 0.00000 0.00058 0.00061 -4.02301 X15 -0.33251 0.00001 0.00000 0.00053 0.00056 -0.33195 Y15 -3.68350 0.00003 0.00000 0.00035 0.00034 -3.68316 Z15 -2.68541 0.00000 0.00000 0.00037 0.00036 -2.68505 X16 -1.64518 0.00002 0.00000 0.00022 0.00028 -1.64491 Y16 -0.95686 0.00000 0.00000 0.00016 0.00016 -0.95670 Z16 -4.15541 0.00002 0.00000 0.00059 0.00057 -4.15484 X17 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 Y17 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 Z17 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 Item Value Threshold Converged? 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CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 25 minutes 33.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:53:16 2014.