Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9392. 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 14-Oct-2013 ****************************************** Default route: MaxDisk=10GB ----------------------------------------- # 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; ----------------- frequency [PMe4]+ ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.58829 -1.25909 1.16946 H -1.34805 -1.88438 0.69291 H 0.24533 -1.89134 1.48665 H -1.02405 -0.77686 2.04858 C 1.26077 1.03127 0.80389 H 2.10445 0.4114 1.11899 H 1.61963 1.7925 0.10602 H 0.8349 1.52505 1.68142 C 0.72167 -0.81456 -1.45418 H -0.03108 -1.43758 -1.9446 H 1.07881 -0.06297 -2.16327 H 1.56174 -1.44461 -1.14993 C -1.3941 1.04229 -0.51918 H -1.8342 1.53659 0.35104 H -1.04846 1.80326 -1.224 H -2.15817 0.42885 -1.00417 P -0.00007 0.00005 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 -0.588285 -1.259094 1.169455 2 1 0 -1.348047 -1.884375 0.692906 3 1 0 0.245331 -1.891338 1.486652 4 1 0 -1.024046 -0.776861 2.048579 5 6 0 1.260765 1.031269 0.803890 6 1 0 2.104446 0.411402 1.118991 7 1 0 1.619626 1.792497 0.106019 8 1 0 0.834899 1.525051 1.681419 9 6 0 0.721666 -0.814562 -1.454175 10 1 0 -0.031083 -1.437581 -1.944599 11 1 0 1.078814 -0.062973 -2.163270 12 1 0 1.561735 -1.444612 -1.149925 13 6 0 -1.394103 1.042290 -0.519175 14 1 0 -1.834196 1.536592 0.351040 15 1 0 -1.048461 1.803255 -1.223998 16 1 0 -2.158168 0.428852 -1.004174 17 15 0 -0.000074 0.000045 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093304 0.000000 3 H 1.093280 1.780150 0.000000 4 H 1.093296 1.780285 1.780208 0.000000 5 C 2.966207 3.913975 3.168423 3.168430 0.000000 6 H 3.169212 4.167955 2.982297 3.473264 1.093308 7 H 3.913818 4.761398 4.167190 4.167030 1.093286 8 H 3.168442 4.167325 3.472353 2.981490 1.093270 9 C 2.965976 3.168307 3.167776 3.913849 2.965902 10 H 3.168543 2.981686 3.472144 4.167493 3.913858 11 H 3.913691 4.167121 4.166478 4.761442 3.167730 12 H 3.168048 3.472211 2.980608 4.166843 3.168274 13 C 2.966004 3.168064 3.913727 3.168535 2.966302 14 H 3.168274 3.472208 4.167103 2.981618 3.168471 15 H 3.913868 4.166880 4.761464 4.167416 3.168725 16 H 3.168337 2.981174 4.167050 3.472647 3.914218 17 P 1.816311 2.418295 2.418183 2.418403 1.816407 6 7 8 9 10 6 H 0.000000 7 H 1.780052 0.000000 8 H 1.779969 1.780227 0.000000 9 C 3.168004 3.168169 3.913893 0.000000 10 H 4.167110 4.166927 4.761840 1.093298 0.000000 11 H 3.471338 2.980758 4.166887 1.093278 1.780235 12 H 2.981158 3.472697 4.166977 1.093274 1.780063 13 C 3.914263 3.168003 3.169246 2.966244 3.168504 14 H 4.167577 3.471946 2.982299 3.913969 4.167359 15 H 4.167454 2.981233 3.473599 3.168485 3.472368 16 H 4.762144 4.166987 4.168035 3.168915 2.982023 17 P 2.418740 2.418170 2.418658 1.816368 2.418532 11 12 13 14 15 11 H 0.000000 12 H 1.780171 0.000000 13 C 3.168592 3.914014 0.000000 14 H 4.167252 4.761599 1.093293 0.000000 15 H 2.981667 4.167403 1.093303 1.780234 0.000000 16 H 3.473247 4.167588 1.093309 1.780070 1.780100 17 P 2.418227 2.418402 1.816359 2.418303 2.418453 16 17 16 H 0.000000 17 P 2.418608 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 0.587412 -1.259890 -1.169036 2 1 0 1.346693 -1.885581 -0.692258 3 1 0 -0.246654 -1.891620 -1.486074 4 1 0 1.023567 -0.778251 -2.048291 5 6 0 -1.259970 1.031945 -0.804268 6 1 0 -2.104093 0.412600 -1.119215 7 1 0 -1.618303 1.793654 -0.106651 8 1 0 -0.833702 1.525141 -1.681932 9 6 0 -0.722330 -0.813579 1.454396 10 1 0 0.029938 -1.436998 1.945048 11 1 0 -1.078958 -0.061507 2.163240 12 1 0 -1.562848 -1.443106 1.150304 13 6 0 1.394845 1.041427 0.518914 14 1 0 1.835341 1.535134 -0.351435 15 1 0 1.049731 1.802865 1.223484 16 1 0 2.158437 0.427578 1.004139 17 15 0 0.000074 0.000045 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093671 3.3089145 3.3086690 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 262.6792455856 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) = -500.826985828 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10545314D+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 2.19D+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 3.41D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.80D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 4.76D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.06D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.02D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.55D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 268 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 -- -77.34287 -10.37611 -10.37611 -10.37610 -10.37609 Alpha occ. eigenvalues -- -6.80828 -4.96983 -4.96982 -4.96982 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89085 -0.89084 -0.73303 -0.63375 Alpha occ. eigenvalues -- -0.63374 -0.63373 -0.60225 -0.60224 -0.57876 Alpha occ. eigenvalues -- -0.57875 -0.57873 -0.53933 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11007 -0.11004 -0.11002 -0.10151 -0.05097 Alpha virt. eigenvalues -- -0.04131 -0.04128 -0.03823 -0.03821 -0.03819 Alpha virt. eigenvalues -- 0.00638 0.00640 0.00640 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19718 0.19721 0.19724 0.24762 Alpha virt. eigenvalues -- 0.24763 0.29672 0.43580 0.43583 0.43586 Alpha virt. eigenvalues -- 0.46738 0.46744 0.46749 0.47410 0.56967 Alpha virt. eigenvalues -- 0.56968 0.57685 0.57690 0.57698 0.68546 Alpha virt. eigenvalues -- 0.68548 0.68551 0.69734 0.69736 0.69739 Alpha virt. eigenvalues -- 0.71110 0.71621 0.71624 0.71626 0.74108 Alpha virt. eigenvalues -- 0.74110 0.81610 0.81613 0.81617 1.09558 Alpha virt. eigenvalues -- 1.09561 1.09579 1.22822 1.22824 1.22825 Alpha virt. eigenvalues -- 1.23845 1.30719 1.30721 1.50564 1.50573 Alpha virt. eigenvalues -- 1.50580 1.75109 1.85235 1.85236 1.85238 Alpha virt. eigenvalues -- 1.85335 1.87443 1.87447 1.88016 1.88017 Alpha virt. eigenvalues -- 1.88019 1.93279 1.93279 1.93280 1.96528 Alpha virt. eigenvalues -- 1.96535 1.96542 2.14666 2.14674 2.14679 Alpha virt. eigenvalues -- 2.19092 2.19096 2.19100 2.19396 2.19397 Alpha virt. eigenvalues -- 2.41986 2.47521 2.47529 2.47538 2.61134 Alpha virt. eigenvalues -- 2.61136 2.65360 2.65366 2.65372 2.67385 Alpha virt. eigenvalues -- 2.67387 2.67397 2.95827 3.00646 3.00651 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22463 3.22466 3.24337 Alpha virt. eigenvalues -- 3.24339 3.25162 3.25164 3.25167 3.34970 Alpha virt. eigenvalues -- 4.26249 4.27339 4.27340 4.27346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135809 0.377498 0.377513 0.377532 -0.032262 -0.001791 2 H 0.377498 0.484080 -0.016371 -0.016360 0.001668 0.000006 3 H 0.377513 -0.016371 0.484061 -0.016355 -0.001796 0.000782 4 H 0.377532 -0.016360 -0.016355 0.484033 -0.001796 -0.000137 5 C -0.032262 0.001668 -0.001796 -0.001796 5.135797 0.377492 6 H -0.001791 0.000006 0.000782 -0.000137 0.377492 0.484036 7 H 0.001669 -0.000029 0.000006 0.000006 0.377507 -0.016374 8 H -0.001792 0.000006 -0.000137 0.000785 0.377516 -0.016384 9 C -0.032274 -0.001793 -0.001798 0.001668 -0.032284 -0.001797 10 H -0.001792 0.000784 -0.000137 0.000006 0.001668 0.000006 11 H 0.001669 0.000006 0.000006 -0.000029 -0.001796 -0.000138 12 H -0.001797 -0.000137 0.000786 0.000006 -0.001795 0.000785 13 C -0.032280 -0.001795 0.001669 -0.001792 -0.032250 0.001666 14 H -0.001794 -0.000137 0.000006 0.000784 -0.001794 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 16 H -0.001795 0.000785 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345294 -0.021429 -0.021421 -0.021429 0.345361 -0.021383 7 8 9 10 11 12 1 C 0.001669 -0.001792 -0.032274 -0.001792 0.001669 -0.001797 2 H -0.000029 0.000006 -0.001793 0.000784 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001798 -0.000137 0.000006 0.000786 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377507 0.377516 -0.032284 0.001668 -0.001796 -0.001795 6 H -0.016374 -0.016384 -0.001797 0.000006 -0.000138 0.000785 7 H 0.484080 -0.016354 -0.001794 0.000006 0.000786 -0.000137 8 H -0.016354 0.484047 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135804 0.377526 0.377506 0.377506 10 H 0.000006 -0.000029 0.377526 0.484039 -0.016356 -0.016373 11 H 0.000786 0.000006 0.377506 -0.016356 0.484080 -0.016365 12 H -0.000137 0.000006 0.377506 -0.016373 -0.016365 0.484050 13 C -0.001799 -0.001790 -0.032265 -0.001793 -0.001794 0.001668 14 H -0.000137 0.000783 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001794 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001793 0.000784 -0.000137 0.000006 17 P -0.021426 -0.021433 0.345307 -0.021434 -0.021433 -0.021406 13 14 15 16 17 1 C -0.032280 -0.001794 0.001668 -0.001795 0.345294 2 H -0.001795 -0.000137 0.000006 0.000785 -0.021429 3 H 0.001669 0.000006 -0.000029 0.000006 -0.021421 4 H -0.001792 0.000784 0.000006 -0.000137 -0.021429 5 C -0.032250 -0.001794 -0.001795 0.001666 0.345361 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021383 7 H -0.001799 -0.000137 0.000785 0.000006 -0.021426 8 H -0.001790 0.000783 -0.000137 0.000006 -0.021433 9 C -0.032265 0.001668 -0.001794 -0.001793 0.345307 10 H -0.001793 0.000006 -0.000137 0.000784 -0.021434 11 H -0.001794 0.000006 0.000784 -0.000137 -0.021433 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021406 13 C 5.135809 0.377511 0.377502 0.377513 0.345320 14 H 0.377511 0.484072 -0.016357 -0.016378 -0.021426 15 H 0.377502 -0.016357 0.484057 -0.016372 -0.021416 16 H 0.377513 -0.016378 -0.016372 0.484042 -0.021407 17 P 0.345320 -0.021426 -0.021416 -0.021407 13.150061 Mulliken charges: 1 1 C -0.511073 2 H 0.193215 3 H 0.193212 4 H 0.193210 5 C -0.511110 6 H 0.193250 7 H 0.193202 8 H 0.193235 9 C -0.511060 10 H 0.193230 11 H 0.193200 12 H 0.193223 13 C -0.511099 14 H 0.193211 15 H 0.193218 16 H 0.193237 17 P 0.725699 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068564 5 C 0.068576 9 C 0.068593 13 C 0.068568 17 P 0.725699 APT charges: 1 1 C -0.269711 2 H 0.068792 3 H 0.068831 4 H 0.068910 5 C -0.269765 6 H 0.068845 7 H 0.068812 8 H 0.068863 9 C -0.269717 10 H 0.068831 11 H 0.068842 12 H 0.068837 13 C -0.269698 14 H 0.068855 15 H 0.068844 16 H 0.068824 17 P 1.252803 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063178 5 C -0.063244 9 C -0.063207 13 C -0.063174 17 P 1.252803 Electronic spatial extent (au): = 603.1204 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2600 YY= -31.2641 ZZ= -31.2638 XY= 0.0001 XZ= 0.0014 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0026 YY= -0.0015 ZZ= -0.0011 XY= 0.0001 XZ= 0.0014 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2336 YYY= -0.1374 ZZZ= 0.4675 XYY= 0.2680 XXY= 1.2125 XXZ= 0.0382 XZZ= -0.5020 YZZ= -1.0718 YYZ= -0.5078 XYZ= 1.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.3319 YYYY= -245.7957 ZZZZ= -241.9186 XXXY= 1.9901 XXXZ= 5.4728 YYYX= -1.4484 YYYZ= 3.0733 ZZZX= -5.6453 ZZZY= -2.1677 XXYY= -74.7556 XXZZ= -78.5815 YYZZ= -75.0862 XXYZ= -0.9202 YYXZ= 0.1960 ZZXY= -0.5387 N-N= 2.626792455856D+02 E-N=-1.693575603883D+03 KE= 4.978542567277D+02 Exact polarizability: 60.521 0.000 60.514 0.000 -0.001 60.514 Approx polarizability: 83.293 -0.001 83.282 0.002 -0.001 83.285 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 --- -35.7256 -15.7341 -0.0005 0.0023 0.0029 17.9729 Low frequencies --- 150.7320 187.5357 188.0911 Diagonal vibrational polarizability: 3.5405907 3.5418254 3.5455598 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 -- 150.7131 187.4312 188.0725 Red. masses -- 1.0083 1.0259 1.0259 Frc consts -- 0.0135 0.0212 0.0214 IR Inten -- 0.0002 0.0006 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 0.01 2 1 0.19 0.17 -0.09 0.16 0.14 -0.09 0.29 0.25 -0.11 3 1 0.05 -0.17 0.21 0.05 -0.11 0.14 0.08 -0.26 0.32 4 1 -0.25 0.00 -0.13 -0.18 0.03 -0.10 -0.35 -0.02 -0.17 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.02 6 1 0.14 -0.05 -0.27 -0.19 0.08 0.39 -0.02 0.03 0.05 7 1 -0.23 -0.20 0.10 0.32 0.28 -0.12 0.08 0.07 -0.06 8 1 0.08 0.24 0.18 -0.11 -0.32 -0.24 0.01 -0.08 -0.07 9 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.01 10 1 -0.07 -0.19 -0.14 0.02 0.03 0.02 -0.07 -0.10 -0.07 11 1 0.22 0.00 0.11 -0.08 -0.04 -0.03 0.10 0.01 0.05 12 1 -0.15 0.19 0.03 0.05 -0.08 -0.04 -0.10 0.11 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 14 1 0.20 -0.24 -0.04 0.20 -0.24 -0.01 -0.23 0.29 0.07 15 1 -0.05 0.19 -0.24 -0.07 0.18 -0.21 0.06 -0.24 0.30 16 1 -0.14 0.04 0.28 -0.15 0.04 0.29 0.16 -0.06 -0.31 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 -- 191.6842 219.3634 221.7038 Red. masses -- 1.0262 2.3255 2.3337 Frc consts -- 0.0222 0.0659 0.0676 IR Inten -- 0.0005 0.0025 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.16 0.08 -0.01 0.05 -0.10 0.13 2 1 -0.13 -0.12 0.09 0.22 0.17 0.03 0.03 -0.02 0.29 3 1 -0.01 0.12 -0.16 0.28 -0.02 -0.11 0.08 -0.17 0.19 4 1 0.22 0.00 0.11 0.17 0.19 0.06 0.10 -0.24 0.09 5 6 -0.01 -0.01 -0.01 -0.12 -0.06 0.10 0.03 0.13 0.12 6 1 -0.09 0.00 0.17 -0.10 -0.13 0.20 -0.05 0.25 0.08 7 1 0.12 0.11 -0.08 -0.10 -0.11 0.17 0.14 0.07 0.24 8 1 -0.06 -0.17 -0.12 -0.27 -0.01 0.06 0.03 0.21 0.16 9 6 0.01 -0.01 0.00 -0.15 0.09 -0.01 -0.06 -0.12 -0.10 10 1 -0.12 -0.39 -0.29 -0.27 0.04 0.11 -0.10 -0.17 -0.12 11 1 0.45 -0.02 0.23 -0.15 0.18 -0.10 -0.16 -0.23 -0.04 12 1 -0.30 0.37 0.06 -0.19 0.17 -0.07 -0.02 -0.11 -0.27 13 6 -0.02 0.02 0.00 0.11 -0.11 -0.09 -0.02 0.09 -0.14 14 1 -0.03 0.03 0.00 0.09 -0.18 -0.14 -0.14 0.04 -0.24 15 1 -0.03 0.01 0.00 0.28 -0.05 -0.06 -0.01 0.14 -0.19 16 1 0.00 0.04 0.00 0.08 -0.20 -0.17 0.08 0.20 -0.15 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 -- 266.8871 268.8736 270.3293 Red. masses -- 2.4672 2.4720 2.4741 Frc consts -- 0.1035 0.1053 0.1065 IR Inten -- 1.7546 1.7614 1.7665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.05 0.00 0.13 0.14 -0.01 0.06 2 1 0.06 0.13 -0.10 -0.10 0.02 0.25 0.15 0.16 0.24 3 1 0.06 0.12 -0.12 -0.08 0.00 0.23 0.30 -0.17 -0.05 4 1 -0.03 0.32 0.08 0.00 -0.18 0.06 0.23 0.00 0.11 5 6 0.09 0.00 -0.12 -0.12 -0.05 -0.08 -0.03 0.14 -0.03 6 1 0.12 0.03 -0.25 -0.01 -0.24 -0.01 -0.10 0.29 -0.10 7 1 0.00 0.11 -0.29 -0.26 -0.03 -0.17 0.08 0.13 0.03 8 1 0.33 -0.14 -0.08 -0.19 -0.09 -0.14 0.07 0.16 0.03 9 6 -0.03 -0.12 0.08 0.06 -0.09 -0.10 0.13 0.01 0.07 10 1 0.01 -0.12 0.01 0.14 -0.11 -0.23 0.32 0.13 -0.06 11 1 -0.07 -0.20 0.15 -0.02 -0.28 0.06 0.24 0.03 0.10 12 1 0.01 -0.14 0.02 0.14 -0.14 -0.21 0.13 -0.10 0.32 13 6 0.04 -0.01 -0.15 0.13 -0.07 0.04 -0.06 -0.13 0.00 14 1 -0.12 -0.16 -0.31 0.23 -0.11 0.07 0.03 -0.12 0.06 15 1 0.23 0.11 -0.18 0.30 -0.06 0.11 0.01 -0.14 0.05 16 1 0.11 0.01 -0.23 0.00 -0.28 -0.02 -0.15 -0.25 -0.01 17 15 -0.06 -0.01 0.11 -0.01 0.13 0.00 -0.11 -0.01 -0.06 10 11 12 A A A Frequencies -- 614.1666 752.9920 753.9068 Red. masses -- 3.9129 3.5687 3.5712 Frc consts -- 0.8696 1.1922 1.1959 IR Inten -- 0.0000 4.1552 4.1636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 0.17 -0.11 0.16 0.16 -0.03 0.16 0.13 2 1 -0.08 0.17 0.16 -0.06 0.26 0.21 -0.11 0.07 0.12 3 1 -0.08 0.17 0.16 0.01 0.06 0.04 -0.17 0.27 0.28 4 1 -0.08 0.17 0.16 -0.07 0.27 0.24 -0.07 0.01 0.03 5 6 0.18 -0.15 0.11 0.00 -0.05 -0.02 -0.05 0.08 -0.09 6 1 0.17 -0.14 0.11 -0.16 0.19 -0.07 -0.06 0.00 0.06 7 1 0.17 -0.14 0.10 0.22 -0.09 0.14 -0.02 -0.05 0.07 8 1 0.17 -0.14 0.11 0.06 0.05 0.07 -0.30 0.22 -0.13 9 6 0.10 0.12 -0.21 -0.01 -0.03 -0.04 -0.07 -0.13 0.20 10 1 0.09 0.11 -0.20 0.04 0.08 0.02 -0.20 -0.18 0.34 11 1 0.10 0.11 -0.20 0.13 0.15 -0.16 -0.10 -0.04 0.10 12 1 0.10 0.11 -0.20 -0.08 -0.05 0.21 -0.11 -0.04 0.14 13 6 -0.20 -0.15 -0.07 0.23 0.15 0.06 -0.09 -0.11 -0.08 14 1 -0.19 -0.14 -0.07 0.26 0.24 0.13 -0.02 0.05 0.05 15 1 -0.19 -0.14 -0.07 0.10 0.10 0.06 -0.34 -0.22 -0.07 16 1 -0.19 -0.14 -0.07 0.24 0.21 0.13 -0.11 -0.03 0.04 17 15 0.00 0.00 0.00 -0.06 -0.14 -0.09 0.15 0.00 -0.09 13 14 15 A A A Frequencies -- 755.2741 818.4764 820.8190 Red. masses -- 3.5908 1.1707 1.1712 Frc consts -- 1.2068 0.4621 0.4649 IR Inten -- 4.2809 0.0027 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.05 0.05 -0.02 -0.03 0.03 -0.05 2 1 -0.06 0.11 0.18 -0.12 -0.13 0.03 -0.09 0.23 0.32 3 1 0.05 -0.12 0.01 -0.20 0.20 0.31 0.10 -0.18 0.02 4 1 0.13 -0.22 -0.12 0.01 -0.32 -0.23 0.18 -0.21 -0.07 5 6 0.22 -0.17 0.12 -0.01 -0.01 0.00 -0.03 0.01 0.07 6 1 0.23 -0.20 0.18 -0.05 0.07 -0.04 0.08 -0.03 -0.16 7 1 0.23 -0.22 0.18 0.05 0.01 0.01 -0.20 0.23 -0.27 8 1 0.13 -0.12 0.11 0.05 -0.01 0.03 0.30 -0.27 0.06 9 6 -0.12 -0.08 0.17 -0.01 -0.05 -0.03 0.05 -0.04 0.01 10 1 0.04 -0.02 0.01 0.01 0.10 0.13 -0.22 -0.12 0.31 11 1 -0.08 -0.17 0.29 0.18 0.24 -0.24 -0.02 0.16 -0.23 12 1 -0.08 -0.18 0.26 -0.14 -0.03 0.30 -0.05 0.16 -0.11 13 6 0.01 0.06 -0.02 -0.04 0.02 0.06 0.01 0.00 -0.02 14 1 0.23 0.08 0.10 -0.16 -0.25 -0.17 0.09 0.10 0.07 15 1 0.11 0.00 0.09 0.35 0.22 0.02 -0.13 -0.08 -0.01 16 1 -0.17 -0.18 -0.02 0.01 -0.09 -0.16 -0.02 0.02 0.06 17 15 -0.07 0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.9794 970.3230 971.7199 Red. masses -- 1.1716 1.3020 1.2996 Frc consts -- 0.4664 0.7222 0.7230 IR Inten -- 0.0073 0.0095 0.0142 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.07 0.03 0.00 -0.02 0.05 -0.06 2 1 0.03 -0.15 -0.17 -0.05 -0.18 -0.09 -0.12 0.17 0.26 3 1 -0.09 0.14 0.04 -0.17 0.23 0.24 0.04 -0.10 0.09 4 1 -0.09 0.06 0.00 -0.05 -0.16 -0.16 0.15 -0.25 -0.13 5 6 -0.04 -0.06 -0.01 -0.06 -0.03 0.05 -0.02 -0.06 -0.05 6 1 -0.25 0.33 -0.19 -0.07 0.12 -0.19 -0.22 0.23 -0.07 7 1 0.25 0.00 0.09 -0.03 0.16 -0.14 0.28 -0.12 0.17 8 1 0.23 0.00 0.15 0.30 -0.19 0.13 0.02 0.12 0.07 9 6 0.04 0.01 0.03 -0.07 0.04 -0.01 0.03 0.06 0.05 10 1 -0.16 -0.15 0.12 0.20 0.14 -0.29 -0.05 -0.12 -0.06 11 1 -0.13 -0.05 0.00 0.03 -0.12 0.20 -0.18 -0.18 0.19 12 1 0.05 0.14 -0.27 0.03 -0.16 0.14 0.14 0.08 -0.30 13 6 -0.03 0.05 -0.04 0.05 -0.05 -0.04 0.01 -0.05 0.06 14 1 0.30 0.05 0.13 0.05 0.19 0.09 -0.29 -0.13 -0.14 15 1 0.16 -0.04 0.15 -0.32 -0.18 -0.08 -0.02 0.09 -0.11 16 1 -0.31 -0.33 -0.06 0.09 0.16 0.15 0.26 0.21 0.01 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 -- 1012.3409 1012.6310 1012.6658 Red. masses -- 1.5958 1.5943 1.5949 Frc consts -- 0.9635 0.9632 0.9636 IR Inten -- 77.7803 77.7175 77.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.00 0.03 -0.04 0.08 -0.02 0.05 -0.01 2 1 -0.09 -0.22 -0.07 0.13 -0.18 -0.28 -0.08 0.12 0.18 3 1 -0.20 0.26 0.29 -0.08 0.17 -0.08 0.00 -0.03 0.09 4 1 -0.07 -0.22 -0.22 -0.20 0.27 0.13 0.07 -0.09 -0.04 5 6 0.07 0.06 -0.02 -0.02 0.00 0.08 -0.01 0.06 0.05 6 1 0.20 -0.26 0.23 0.10 -0.06 -0.11 0.16 -0.14 -0.01 7 1 -0.15 -0.10 0.05 -0.13 0.17 -0.17 -0.26 0.15 -0.19 8 1 -0.28 0.08 -0.17 0.22 -0.23 0.06 0.00 -0.14 -0.06 9 6 0.08 0.03 0.03 0.04 0.00 0.05 -0.04 0.09 0.03 10 1 -0.15 -0.17 0.11 -0.14 -0.15 0.12 0.12 0.00 -0.32 11 1 -0.16 -0.03 -0.04 -0.14 -0.07 0.04 -0.12 -0.25 0.34 12 1 0.08 0.18 -0.33 0.04 0.10 -0.18 0.16 -0.10 -0.14 13 6 0.04 0.01 -0.02 0.00 -0.03 0.09 -0.05 0.08 0.02 14 1 0.10 0.13 0.08 -0.32 -0.19 -0.17 0.10 -0.16 -0.03 15 1 -0.09 -0.07 0.00 0.11 0.19 -0.10 0.36 0.15 0.14 16 1 0.02 0.06 0.08 0.26 0.17 -0.07 -0.18 -0.25 -0.17 17 15 -0.09 -0.04 0.00 -0.01 0.02 -0.09 0.04 -0.08 -0.02 22 23 24 A A A Frequencies -- 1358.8955 1360.1384 1360.7404 Red. masses -- 1.2060 1.2072 1.2066 Frc consts -- 1.3121 1.3158 1.3163 IR Inten -- 20.8183 21.2274 21.0602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 0.03 -0.06 -0.06 0.02 -0.03 -0.03 2 1 0.02 -0.11 -0.20 -0.01 0.20 0.33 -0.02 0.09 0.17 3 1 0.15 -0.12 -0.12 -0.26 0.18 0.22 -0.13 0.08 0.13 4 1 0.06 -0.21 -0.07 -0.05 0.36 0.14 -0.03 0.19 0.07 5 6 -0.08 0.06 -0.05 0.00 0.00 0.00 -0.02 0.02 -0.02 6 1 0.20 -0.41 0.16 -0.01 0.00 0.01 0.06 -0.14 0.08 7 1 0.29 -0.14 0.35 0.01 0.01 -0.01 0.09 -0.07 0.13 8 1 0.43 -0.20 0.06 0.00 0.02 0.01 0.16 -0.07 0.02 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.05 -0.09 10 1 0.00 0.00 -0.01 0.03 0.02 -0.01 -0.35 -0.12 0.32 11 1 0.02 0.01 0.00 0.02 0.02 -0.01 -0.14 -0.37 0.28 12 1 0.01 -0.02 -0.01 -0.01 0.01 -0.03 -0.04 -0.12 0.47 13 6 -0.04 -0.03 -0.02 -0.07 -0.06 -0.03 0.03 0.02 0.01 14 1 0.15 0.08 0.13 0.26 0.19 0.27 -0.09 -0.06 -0.10 15 1 0.21 0.06 0.02 0.40 0.13 0.01 -0.13 -0.06 0.01 16 1 0.11 0.19 0.02 0.21 0.35 0.06 -0.08 -0.12 0.00 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 -- 1388.1855 1452.7209 1453.2301 Red. masses -- 1.1842 1.0492 1.0491 Frc consts -- 1.3446 1.3046 1.3054 IR Inten -- 0.0409 0.0021 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 -0.03 -0.01 -0.01 0.00 0.01 -0.01 2 1 0.02 -0.15 -0.25 0.25 0.15 -0.23 -0.05 -0.07 -0.04 3 1 0.19 -0.14 -0.17 -0.14 0.07 0.16 0.02 -0.09 0.12 4 1 0.05 -0.27 -0.10 0.37 -0.08 0.15 0.07 0.06 0.06 5 6 0.04 -0.03 0.03 0.01 0.02 0.01 -0.03 -0.01 0.02 6 1 -0.11 0.22 -0.09 0.01 0.11 -0.18 0.21 -0.18 -0.27 7 1 -0.16 0.08 -0.19 -0.05 -0.14 0.16 0.35 0.24 -0.07 8 1 -0.24 0.11 -0.03 -0.08 -0.25 -0.18 -0.20 0.14 0.01 9 6 0.03 0.03 -0.05 0.00 0.01 0.01 0.03 -0.01 0.01 10 1 -0.21 -0.07 0.20 -0.05 -0.14 -0.10 0.12 -0.04 -0.19 11 1 -0.08 -0.23 0.17 -0.04 0.07 -0.08 -0.37 -0.05 -0.15 12 1 -0.02 -0.08 0.29 0.06 -0.09 0.06 -0.19 0.20 0.19 13 6 -0.05 -0.04 -0.02 0.02 -0.02 -0.02 0.00 0.02 -0.03 14 1 0.19 0.12 0.18 -0.31 0.29 0.00 -0.03 -0.16 -0.13 15 1 0.27 0.09 0.01 0.20 0.11 -0.06 0.09 -0.21 0.27 16 1 0.15 0.25 0.03 -0.22 -0.08 0.29 -0.03 0.16 0.21 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 -- 1453.6524 1460.8256 1460.9239 Red. masses -- 1.0492 1.0434 1.0435 Frc consts -- 1.3062 1.3119 1.3122 IR Inten -- 0.0085 0.0012 0.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.00 0.02 -0.02 -0.03 -0.01 -0.01 2 1 -0.20 -0.26 -0.06 -0.17 -0.22 -0.05 0.19 0.10 -0.21 3 1 0.11 -0.28 0.29 0.09 -0.24 0.24 -0.11 0.03 0.17 4 1 0.09 0.19 0.12 0.07 0.16 0.10 0.33 -0.05 0.14 5 6 0.00 0.02 0.02 -0.01 -0.02 -0.01 0.01 0.00 -0.02 6 1 0.07 0.05 -0.25 0.02 -0.14 0.16 -0.15 0.09 0.25 7 1 0.06 -0.08 0.14 0.09 0.19 -0.18 -0.23 -0.12 -0.01 8 1 -0.13 -0.21 -0.17 0.06 0.29 0.20 0.17 -0.01 0.06 9 6 0.00 -0.03 -0.02 0.00 0.02 0.02 0.03 -0.01 0.01 10 1 0.15 0.31 0.18 -0.12 -0.28 -0.18 0.12 -0.03 -0.18 11 1 0.03 -0.16 0.15 -0.05 0.14 -0.15 -0.35 -0.05 -0.14 12 1 -0.17 0.25 -0.10 0.14 -0.22 0.11 -0.18 0.18 0.17 13 6 0.00 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.01 0.02 14 1 0.04 0.11 0.11 -0.07 0.25 0.12 0.25 -0.17 0.05 15 1 -0.08 0.16 -0.21 -0.02 0.23 -0.27 -0.19 -0.02 -0.04 16 1 0.04 -0.12 -0.19 -0.05 -0.17 -0.11 0.18 0.01 -0.29 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 -- 1480.1302 1480.4107 1481.1889 Red. masses -- 1.0411 1.0411 1.0410 Frc consts -- 1.3439 1.3444 1.3456 IR Inten -- 25.6652 25.5938 25.6397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.01 0.01 0.00 0.02 -0.01 0.02 2 1 0.30 0.29 -0.10 0.02 -0.03 -0.09 -0.06 0.06 0.22 3 1 -0.18 0.26 -0.11 0.00 -0.05 0.10 0.05 0.12 -0.32 4 1 0.17 -0.21 -0.01 0.12 0.01 0.06 -0.33 -0.08 -0.20 5 6 -0.02 -0.02 0.01 0.00 -0.02 -0.03 0.00 0.01 0.00 6 1 0.18 -0.21 -0.14 -0.11 -0.06 0.38 -0.02 0.02 0.03 7 1 0.32 0.26 -0.12 -0.13 0.08 -0.19 -0.04 -0.05 0.04 8 1 -0.14 0.23 0.08 0.21 0.26 0.23 0.04 -0.05 -0.02 9 6 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 0.03 -0.01 0.01 10 1 0.02 0.14 0.14 0.14 0.31 0.19 0.16 0.02 -0.17 11 1 0.11 -0.08 0.12 0.05 -0.16 0.17 -0.38 -0.09 -0.11 12 1 -0.02 0.06 -0.09 -0.15 0.24 -0.14 -0.23 0.24 0.19 13 6 0.00 -0.01 0.02 0.02 -0.01 -0.02 0.01 -0.02 0.01 14 1 0.07 0.10 0.11 -0.25 0.12 -0.08 -0.15 0.30 0.11 15 1 -0.12 0.16 -0.22 0.20 -0.01 0.09 0.07 0.23 -0.23 16 1 0.04 -0.14 -0.22 -0.18 0.01 0.31 -0.11 -0.17 0.01 17 15 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 3063.8306 3064.2268 3064.4262 Red. masses -- 1.0331 1.0331 1.0330 Frc consts -- 5.7138 5.7151 5.7157 IR Inten -- 4.8684 4.8410 4.8353 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.00 0.00 0.00 2 1 -0.28 0.22 -0.18 0.22 -0.18 0.14 0.04 -0.03 0.02 3 1 0.30 0.22 0.11 -0.25 -0.19 -0.09 -0.04 -0.03 -0.01 4 1 -0.16 -0.18 0.32 0.13 0.15 -0.25 0.02 0.02 -0.03 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.02 0.01 6 1 -0.02 -0.01 -0.01 0.21 0.16 0.08 -0.32 -0.24 -0.12 7 1 0.00 0.01 0.01 0.09 -0.19 -0.18 -0.13 0.29 0.27 8 1 0.01 0.01 -0.01 -0.11 -0.12 0.22 0.17 0.18 -0.33 9 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.03 10 1 -0.01 0.01 -0.01 -0.17 0.14 -0.10 -0.28 0.22 -0.17 11 1 0.01 -0.01 -0.01 0.08 -0.17 -0.15 0.13 -0.28 -0.26 12 1 0.01 0.00 0.00 0.18 0.13 0.07 0.31 0.23 0.12 13 6 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 14 1 0.16 0.19 -0.34 0.12 0.14 -0.25 0.00 0.00 -0.01 15 1 -0.14 0.28 0.27 -0.11 0.22 0.20 0.00 0.01 0.01 16 1 0.29 -0.24 0.19 0.21 -0.18 0.14 0.01 -0.01 0.01 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 -- 3066.3208 3157.1985 3157.5320 Red. masses -- 1.0333 1.1057 1.1053 Frc consts -- 5.7241 6.4935 6.4927 IR Inten -- 0.0772 0.0263 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.03 0.03 -0.07 -0.03 0.00 2 1 -0.18 0.15 -0.12 -0.23 0.19 -0.14 0.20 -0.18 0.13 3 1 0.20 0.15 0.07 0.01 0.00 0.01 0.49 0.37 0.19 4 1 -0.10 -0.12 0.21 0.14 0.15 -0.27 0.13 0.15 -0.28 5 6 -0.02 0.01 -0.01 0.01 0.03 0.02 0.03 0.02 -0.03 6 1 0.22 0.17 0.08 -0.19 -0.14 -0.07 -0.17 -0.13 -0.07 7 1 0.09 -0.20 -0.19 0.09 -0.18 -0.17 -0.04 0.10 0.09 8 1 -0.12 -0.13 0.23 0.01 0.02 -0.02 -0.14 -0.17 0.30 9 6 -0.01 -0.01 0.02 0.00 -0.03 -0.02 0.03 0.00 0.02 10 1 -0.24 0.19 -0.15 -0.07 0.05 -0.05 -0.16 0.14 -0.11 11 1 0.11 -0.24 -0.22 -0.11 0.22 0.21 0.02 -0.02 -0.02 12 1 0.26 0.20 0.10 0.18 0.13 0.06 -0.21 -0.16 -0.08 13 6 0.02 0.01 0.01 -0.02 0.05 -0.04 -0.01 0.01 0.01 14 1 -0.10 -0.11 0.20 -0.17 -0.18 0.32 0.04 0.05 -0.08 15 1 0.08 -0.17 -0.16 0.04 -0.09 -0.10 0.05 -0.11 -0.11 16 1 -0.17 0.14 -0.11 0.38 -0.30 0.24 0.05 -0.04 0.03 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 -- 3157.7527 3157.7768 3158.3399 Red. masses -- 1.1039 1.1042 1.1039 Frc consts -- 6.4853 6.4872 6.4877 IR Inten -- 0.0246 0.0108 0.1157 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.02 -0.02 0.01 0.02 -0.02 0.04 2 1 -0.20 0.17 -0.13 -0.01 0.00 0.00 -0.28 0.23 -0.17 3 1 -0.08 -0.06 -0.03 0.18 0.14 0.07 -0.08 -0.06 -0.02 4 1 0.08 0.08 -0.15 0.09 0.11 -0.20 0.12 0.13 -0.24 5 6 -0.01 -0.05 -0.04 -0.01 0.01 0.03 0.04 0.02 -0.03 6 1 0.35 0.25 0.12 -0.06 -0.04 -0.02 -0.22 -0.17 -0.09 7 1 -0.16 0.34 0.31 0.08 -0.18 -0.16 -0.05 0.13 0.11 8 1 -0.02 -0.03 0.03 0.07 0.09 -0.15 -0.18 -0.21 0.38 9 6 0.01 0.04 0.03 -0.01 0.03 0.01 -0.04 0.01 -0.02 10 1 0.03 -0.02 0.03 0.11 -0.08 0.07 0.29 -0.24 0.19 11 1 0.13 -0.26 -0.24 0.10 -0.21 -0.20 0.03 -0.09 -0.09 12 1 -0.26 -0.19 -0.09 -0.12 -0.09 -0.04 0.22 0.17 0.08 13 6 -0.01 0.03 -0.02 0.04 -0.03 -0.05 0.01 -0.02 0.02 14 1 -0.10 -0.10 0.19 -0.16 -0.20 0.34 0.09 0.09 -0.16 15 1 0.03 -0.06 -0.06 -0.20 0.44 0.41 -0.02 0.04 0.04 16 1 0.23 -0.18 0.14 -0.14 0.11 -0.10 -0.18 0.15 -0.11 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 -- 3159.7219 3159.8467 3160.1119 Red. masses -- 1.1045 1.1045 1.1046 Frc consts -- 6.4972 6.4978 6.4991 IR Inten -- 3.6993 3.6866 3.5114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.01 0.04 -0.04 0.04 -0.01 0.03 2 1 0.04 -0.04 0.03 0.19 -0.15 0.11 -0.26 0.22 -0.16 3 1 0.20 0.15 0.08 -0.14 -0.10 -0.06 -0.21 -0.16 -0.08 4 1 0.07 0.08 -0.14 -0.18 -0.20 0.37 0.04 0.04 -0.07 5 6 -0.02 -0.05 -0.03 0.04 0.01 -0.04 0.01 0.01 -0.01 6 1 0.34 0.25 0.12 -0.18 -0.14 -0.08 -0.08 -0.06 -0.03 7 1 -0.14 0.28 0.26 -0.08 0.18 0.16 -0.01 0.03 0.02 8 1 0.01 0.01 -0.04 -0.19 -0.23 0.40 -0.05 -0.05 0.10 9 6 -0.01 -0.05 -0.03 0.00 -0.01 0.00 0.07 -0.03 0.02 10 1 -0.04 0.02 -0.03 -0.01 0.01 -0.01 -0.43 0.36 -0.28 11 1 -0.16 0.33 0.31 -0.02 0.05 0.04 -0.07 0.17 0.17 12 1 0.33 0.24 0.12 0.03 0.02 0.01 -0.28 -0.22 -0.10 13 6 0.02 -0.02 -0.01 0.01 0.01 -0.05 0.02 -0.03 0.00 14 1 -0.03 -0.05 0.07 -0.18 -0.20 0.36 0.03 0.02 -0.05 15 1 -0.09 0.19 0.18 -0.08 0.19 0.17 -0.07 0.16 0.15 16 1 -0.11 0.09 -0.08 0.13 -0.10 0.07 -0.21 0.17 -0.14 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 -- 545.34331 545.41789 545.45837 X 0.99982 -0.00119 0.01879 Y 0.00160 0.99975 -0.02213 Z -0.01876 0.02216 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15882 0.15880 0.15879 Rotational constants (GHZ): 3.30937 3.30891 3.30867 Zero-point vibrational energy 400751.9 (Joules/Mol) 95.78199 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 216.84 269.67 270.59 275.79 315.61 (Kelvin) 318.98 383.99 386.85 388.94 883.65 1083.39 1084.70 1086.67 1177.60 1180.97 1182.64 1396.08 1398.09 1456.53 1456.95 1457.00 1955.15 1956.93 1957.80 1997.29 2090.14 2090.87 2091.48 2101.80 2101.94 2129.57 2129.98 2131.10 4408.16 4408.73 4409.02 4411.75 4542.50 4542.98 4543.30 4543.33 4544.14 4546.13 4546.31 4546.69 Zero-point correction= 0.152638 (Hartree/Particle) Thermal correction to Energy= 0.161204 Thermal correction to Enthalpy= 0.162148 Thermal correction to Gibbs Free Energy= 0.121032 Sum of electronic and zero-point Energies= -500.674348 Sum of electronic and thermal Energies= -500.665782 Sum of electronic and thermal Enthalpies= -500.664838 Sum of electronic and thermal Free Energies= -500.705954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.157 30.346 86.537 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.380 24.385 20.511 Vibration 1 0.618 1.902 2.663 Vibration 2 0.632 1.857 2.253 Vibration 3 0.633 1.856 2.247 Vibration 4 0.634 1.851 2.211 Vibration 5 0.647 1.812 1.964 Vibration 6 0.648 1.808 1.945 Vibration 7 0.672 1.734 1.616 Vibration 8 0.673 1.730 1.603 Vibration 9 0.674 1.728 1.594 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.213485D-55 -55.670633 -128.186369 Total V=0 0.345122D+15 14.537973 33.474920 Vib (Bot) 0.433450D-68 -68.363061 -157.411766 Vib (Bot) 1 0.134512D+01 0.128761 0.296483 Vib (Bot) 2 0.106880D+01 0.028896 0.066535 Vib (Bot) 3 0.106491D+01 0.027312 0.062889 Vib (Bot) 4 0.104347D+01 0.018481 0.042555 Vib (Bot) 5 0.901958D+00 -0.044814 -0.103188 Vib (Bot) 6 0.891559D+00 -0.049850 -0.114784 Vib (Bot) 7 0.725276D+00 -0.139497 -0.321203 Vib (Bot) 8 0.719194D+00 -0.143154 -0.329624 Vib (Bot) 9 0.714792D+00 -0.145821 -0.335764 Vib (Bot) 10 0.239577D+00 -0.620555 -1.428880 Vib (V=0) 0.700720D+02 1.845545 4.249524 Vib (V=0) 1 0.193504D+01 0.286691 0.660130 Vib (V=0) 2 0.167997D+01 0.225302 0.518776 Vib (V=0) 3 0.167645D+01 0.224390 0.516677 Vib (V=0) 4 0.165708D+01 0.219344 0.505058 Vib (V=0) 5 0.153127D+01 0.185053 0.426101 Vib (V=0) 6 0.152219D+01 0.182470 0.420152 Vib (V=0) 7 0.138092D+01 0.140169 0.322752 Vib (V=0) 8 0.137592D+01 0.138594 0.319124 Vib (V=0) 9 0.137231D+01 0.137453 0.316496 Vib (V=0) 10 0.105443D+01 0.023019 0.053004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144187D+06 5.158927 11.878868 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043266 0.000023146 -0.000011462 2 1 -0.000016105 -0.000017904 0.000016237 3 1 0.000012838 0.000007866 0.000083790 4 1 0.000041574 -0.000020755 -0.000012629 5 6 0.000092198 0.000063756 -0.000016440 6 1 -0.000000322 -0.000020796 -0.000031295 7 1 -0.000042455 0.000017058 -0.000001249 8 1 -0.000073703 0.000039475 -0.000005262 9 6 -0.000053753 -0.000017968 0.000011566 10 1 -0.000035423 0.000028886 0.000005640 11 1 0.000015177 -0.000021664 -0.000013991 12 1 0.000030106 0.000051478 0.000005230 13 6 -0.000027958 -0.000030935 0.000005962 14 1 0.000049992 0.000063906 -0.000008921 15 1 -0.000016872 0.000064516 0.000036433 16 1 0.000043446 -0.000048214 -0.000054675 17 15 -0.000062009 -0.000181850 -0.000008933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181850 RMS 0.000045301 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 0.00141 0.00141 0.00146 0.00408 Eigenvalues --- 0.00417 0.00702 0.00713 0.00721 0.03845 Eigenvalues --- 0.03862 0.03872 0.03919 0.05215 0.05217 Eigenvalues --- 0.05236 0.06175 0.06180 0.09876 0.09883 Eigenvalues --- 0.09887 0.10164 0.10167 0.10173 0.11141 Eigenvalues --- 0.11148 0.15968 0.15972 0.15990 0.20329 Eigenvalues --- 0.35693 0.35717 0.35753 0.56671 0.64883 Eigenvalues --- 0.64954 0.64997 0.72720 0.72728 0.72744 Eigenvalues --- 0.83478 0.83488 0.83541 0.86519 0.86524 Angle between quadratic step and forces= 76.08 degrees. Linear search not attempted -- first point. TrRot= -0.000011 -0.000315 -0.000014 -0.000027 0.000064 -0.000027 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.11170 0.00004 0.00000 0.00085 0.00085 -1.11085 Y1 -2.37934 0.00002 0.00000 -0.00044 -0.00070 -2.38004 Z1 2.20995 -0.00001 0.00000 0.00173 0.00179 2.21173 X2 -2.54744 -0.00002 0.00000 0.00433 0.00421 -2.54323 Y2 -3.56095 -0.00002 0.00000 -0.00515 -0.00532 -3.56627 Z2 1.30940 0.00002 0.00000 0.00226 0.00240 1.31181 X3 0.46361 0.00001 0.00000 0.00216 0.00213 0.46574 Y3 -3.57411 0.00001 0.00000 0.00413 0.00379 -3.57032 Z3 2.80937 0.00008 0.00000 0.00769 0.00765 2.81701 X4 -1.93517 0.00004 0.00000 -0.00321 -0.00305 -1.93822 Y4 -1.46805 -0.00002 0.00000 0.00128 0.00108 -1.46698 Z4 3.87125 -0.00001 0.00000 -0.00132 -0.00121 3.87004 X5 2.38250 0.00009 0.00000 -0.00069 -0.00050 2.38200 Y5 1.94882 0.00006 0.00000 0.00004 -0.00041 1.94841 Z5 1.51913 -0.00002 0.00000 -0.00069 -0.00085 1.51828 X6 3.97683 0.00000 0.00000 0.00084 0.00100 3.97783 Y6 0.77744 -0.00002 0.00000 0.00170 0.00117 0.77860 Z6 2.11459 -0.00003 0.00000 -0.00159 -0.00186 2.11273 X7 3.06065 -0.00004 0.00000 -0.00366 -0.00347 3.05717 Y7 3.38733 0.00002 0.00000 0.00139 0.00090 3.38823 Z7 0.20035 0.00000 0.00000 -0.00068 -0.00089 0.19945 X8 1.57773 -0.00007 0.00000 -0.00234 -0.00199 1.57574 Y8 2.88193 0.00004 0.00000 -0.00108 -0.00148 2.88045 Z8 3.17742 -0.00001 0.00000 -0.00068 -0.00080 3.17662 X9 1.36375 -0.00005 0.00000 -0.00200 -0.00227 1.36148 Y9 -1.53930 -0.00002 0.00000 -0.00116 -0.00155 -1.54085 Z9 -2.74799 0.00001 0.00000 -0.00094 -0.00105 -2.74904 X10 -0.05874 -0.00004 0.00000 -0.00284 -0.00324 -0.06198 Y10 -2.71663 0.00003 0.00000 -0.00153 -0.00184 -2.71848 Z10 -3.67476 0.00001 0.00000 0.00082 0.00081 -3.67395 X11 2.03866 0.00002 0.00000 -0.00416 -0.00444 2.03422 Y11 -0.11900 -0.00002 0.00000 -0.00104 -0.00146 -0.12047 Z11 -4.08799 -0.00001 0.00000 -0.00194 -0.00208 -4.09007 X12 2.95125 0.00003 0.00000 -0.00027 -0.00057 2.95069 Y12 -2.72992 0.00005 0.00000 0.00035 -0.00013 -2.73005 Z12 -2.17304 0.00001 0.00000 -0.00271 -0.00291 -2.17596 X13 -2.63447 -0.00003 0.00000 0.00195 0.00198 -2.63249 Y13 1.96964 -0.00003 0.00000 0.00112 0.00095 1.97059 Z13 -0.98110 0.00001 0.00000 -0.00022 -0.00006 -0.98116 X14 -3.46613 0.00005 0.00000 -0.00495 -0.00476 -3.47089 Y14 2.90374 0.00006 0.00000 -0.00733 -0.00745 2.89629 Z14 0.66337 -0.00001 0.00000 0.00109 0.00130 0.66466 X15 -1.98130 -0.00002 0.00000 0.00710 0.00713 -1.97418 Y15 3.40766 0.00006 0.00000 0.00947 0.00926 3.41692 Z15 -2.31302 0.00004 0.00000 0.01117 0.01128 -2.30174 X16 -4.07835 0.00004 0.00000 0.00722 0.00713 -4.07122 Y16 0.81041 -0.00005 0.00000 0.00525 0.00515 0.81557 Z16 -1.89761 -0.00005 0.00000 -0.01371 -0.01346 -1.91108 X17 -0.00014 -0.00006 0.00000 -0.00012 -0.00013 -0.00027 Y17 0.00009 -0.00018 0.00000 -0.00164 -0.00195 -0.00187 Z17 0.00005 -0.00001 0.00000 -0.00003 -0.00004 0.00001 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.013464 0.001800 NO RMS Displacement 0.004063 0.001200 NO Predicted change in Energy=-1.127794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP71|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|FT 311|14-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||frequenc y [PMe4]+||1,1|C,-0.588285,-1.259094,1.169455|H,-1.348047,-1.884375,0. 692906|H,0.245331,-1.891338,1.486652|H,-1.024046,-0.776861,2.048579|C, 1.260765,1.031269,0.80389|H,2.104446,0.411402,1.118991|H,1.619626,1.79 2497,0.106019|H,0.834899,1.525051,1.681419|C,0.721666,-0.814562,-1.454 175|H,-0.031083,-1.437581,-1.944599|H,1.078814,-0.062973,-2.16327|H,1. 561735,-1.444612,-1.149925|C,-1.394103,1.04229,-0.519175|H,-1.834196,1 .536592,0.35104|H,-1.048461,1.803255,-1.223998|H,-2.158168,0.428852,-1 .004174|P,-0.000074,0.000045,0.000026||Version=EM64W-G09RevD.01|State= 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CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 4 minutes 31.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 18:27:47 2013.