Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83421/Gau-4766.inp" -scrdir="/home/scan-user-1/run/83421/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4767. 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 18-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5768272.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------ P FREQ ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.03388 -1.34911 0.01893 H -3.41774 -0.32531 0.02578 H -3.41762 -1.86792 -0.86375 H -3.38244 -1.86676 0.91656 C -0.59839 -3.03438 -0.02232 C -0.5987 -0.46788 1.45654 H 0.49487 -3.03281 -0.04091 H -0.93911 -3.55702 0.87542 H -0.96927 -3.56249 -0.90499 H -0.93975 -0.98224 2.35894 H 0.49455 -0.4527 1.44614 H -0.96947 0.56067 1.4705 C -0.64336 -0.45935 -1.52453 H -0.03926 -1.13112 -2.13886 H -1.49891 -0.11903 -2.11259 H -0.03731 0.40761 -1.25123 P -1.21774 -1.32656 -0.01986 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 -3.033878 -1.349107 0.018934 2 1 0 -3.417741 -0.325309 0.025782 3 1 0 -3.417620 -1.867916 -0.863751 4 1 0 -3.382437 -1.866757 0.916562 5 6 0 -0.598389 -3.034376 -0.022323 6 6 0 -0.598704 -0.467875 1.456544 7 1 0 0.494866 -3.032809 -0.040913 8 1 0 -0.939112 -3.557023 0.875416 9 1 0 -0.969268 -3.562486 -0.904993 10 1 0 -0.939746 -0.982237 2.358936 11 1 0 0.494554 -0.452698 1.446140 12 1 0 -0.969474 0.560665 1.470499 13 6 0 -0.643362 -0.459353 -1.524529 14 1 0 -0.039264 -1.131124 -2.138859 15 1 0 -1.498913 -0.119027 -2.112594 16 1 0 -0.037312 0.407612 -1.251225 17 15 0 -1.217742 -1.326557 -0.019862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093417 0.000000 3 H 1.093414 1.780704 0.000000 4 H 1.093248 1.780673 1.780661 0.000000 5 C 2.961999 3.910256 3.164916 3.161608 0.000000 6 C 2.961987 3.164550 3.910265 3.161901 2.962090 7 H 3.910303 4.758518 4.164323 4.160519 1.093414 8 H 3.161724 4.160463 3.467101 2.971284 1.093246 9 H 3.164696 4.164214 2.977868 3.466546 1.093416 10 H 3.161581 3.466356 4.160529 2.971457 3.161992 11 H 3.910281 4.164096 4.758523 4.160658 3.164802 12 H 3.164812 2.977611 4.164150 3.467220 3.910312 13 C 2.981360 3.180976 3.180752 3.929662 2.981508 14 H 3.697472 4.092568 3.685384 4.588416 2.900813 15 H 2.900453 2.880470 2.880913 3.972154 3.698572 16 H 3.698483 3.687170 4.093244 4.589326 3.697606 17 P 1.816690 2.417556 2.417578 2.419630 1.816659 6 7 8 9 10 6 C 0.000000 7 H 3.164990 0.000000 8 H 3.161712 1.780661 0.000000 9 H 3.910344 1.780697 1.780673 0.000000 10 H 1.093247 3.467309 2.971591 4.160744 0.000000 11 H 1.093413 2.977969 3.466693 4.164299 1.780681 12 H 1.093417 4.164338 4.160577 4.758501 1.780660 13 C 2.981420 3.181093 3.929728 3.181112 3.929701 14 H 3.698621 2.881506 3.972476 2.880773 4.589466 15 H 3.697407 4.093549 4.589270 3.687307 4.588287 16 H 2.900629 3.685725 4.588483 4.092688 3.972320 17 P 1.816678 2.417595 2.419532 2.417556 2.419611 11 12 13 14 15 11 H 0.000000 12 H 1.780695 0.000000 13 C 3.181159 3.180720 0.000000 14 H 3.687471 4.093276 1.092526 0.000000 15 H 4.092656 3.685219 1.092524 1.776402 0.000000 16 H 2.880763 2.880995 1.092529 1.776403 1.776396 17 P 2.417592 2.417523 1.829201 2.432520 2.432429 16 17 16 H 0.000000 17 P 2.432491 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3179837 3.2873467 3.2872113 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.3395032430 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 off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.50D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.823937709 A.U. after 12 cycles NFock= 12 Conv=0.30D-09 -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 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= 3.87D+01 2.50D+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 3.02D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 7.13D-03 1.81D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 6.11D-06 4.63D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 5.84D-09 1.52D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 4.62D-12 4.39D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 2.58D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 270 with 54 vectors. Isotropic polarizability for W= 0.000000 60.27 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. ********************************************************************** Alpha occ. eigenvalues -- -77.34325 -10.37619 -10.37619 -10.37618 -10.37517 Alpha occ. eigenvalues -- -6.80859 -4.97014 -4.97014 -4.97013 -0.99188 Alpha occ. eigenvalues -- -0.89092 -0.89092 -0.88960 -0.73342 -0.63371 Alpha occ. eigenvalues -- -0.63183 -0.63183 -0.60494 -0.60494 -0.57881 Alpha occ. eigenvalues -- -0.57676 -0.57676 -0.53935 -0.53804 -0.53803 Alpha virt. eigenvalues -- -0.12029 -0.12028 -0.11084 -0.09883 -0.05378 Alpha virt. eigenvalues -- -0.04690 -0.04689 -0.03381 -0.02812 -0.02812 Alpha virt. eigenvalues -- -0.00222 -0.00210 -0.00209 0.02560 0.05248 Alpha virt. eigenvalues -- 0.05249 0.19293 0.19294 0.19737 0.25188 Alpha virt. eigenvalues -- 0.25189 0.29090 0.41193 0.42114 0.42116 Alpha virt. eigenvalues -- 0.46326 0.48917 0.50839 0.50840 0.52195 Alpha virt. eigenvalues -- 0.52197 0.57815 0.59847 0.59848 0.67602 Alpha virt. eigenvalues -- 0.67604 0.68025 0.69457 0.69458 0.69699 Alpha virt. eigenvalues -- 0.71102 0.71669 0.71885 0.71886 0.73339 Alpha virt. eigenvalues -- 0.73339 0.81234 0.81881 0.81882 1.04669 Alpha virt. eigenvalues -- 1.08912 1.08915 1.22845 1.24123 1.24125 Alpha virt. eigenvalues -- 1.30920 1.31214 1.31214 1.47650 1.47658 Alpha virt. eigenvalues -- 1.50800 1.74860 1.85199 1.85200 1.85267 Alpha virt. eigenvalues -- 1.85531 1.87313 1.87313 1.87767 1.89386 Alpha virt. eigenvalues -- 1.89388 1.92983 1.92983 1.93213 1.95461 Alpha virt. eigenvalues -- 1.96394 1.96394 2.12821 2.12822 2.14740 Alpha virt. eigenvalues -- 2.18576 2.18577 2.19121 2.20195 2.20196 Alpha virt. eigenvalues -- 2.42400 2.47269 2.47269 2.47374 2.61777 Alpha virt. eigenvalues -- 2.61777 2.64596 2.64597 2.65382 2.66765 Alpha virt. eigenvalues -- 2.67277 2.67278 2.95529 3.00511 3.00731 Alpha virt. eigenvalues -- 3.00732 3.22450 3.23109 3.23110 3.24029 Alpha virt. eigenvalues -- 3.24030 3.24535 3.24536 3.25095 3.34790 Alpha virt. eigenvalues -- 4.25494 4.26447 4.26447 4.28627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130862 0.377354 0.377357 0.376312 -0.032691 -0.032692 2 H 0.377354 0.484319 -0.016652 -0.016203 0.001683 -0.001670 3 H 0.377357 -0.016652 0.484317 -0.016204 -0.001668 0.001683 4 H 0.376312 -0.016203 -0.016204 0.484967 -0.001782 -0.001781 5 C -0.032691 0.001683 -0.001668 -0.001782 5.130843 -0.032684 6 C -0.032692 -0.001670 0.001683 -0.001781 -0.032684 5.130850 7 H 0.001683 -0.000030 0.000006 0.000005 0.377358 -0.001668 8 H -0.001782 0.000005 -0.000134 0.000745 0.376312 -0.001782 9 H -0.001669 0.000006 0.000860 -0.000134 0.377355 0.001683 10 H -0.001782 -0.000134 0.000005 0.000744 -0.001781 0.376312 11 H 0.001683 0.000006 -0.000030 0.000005 -0.001669 0.377357 12 H -0.001669 0.000861 0.000006 -0.000134 0.001683 0.377355 13 C -0.029852 -0.001659 -0.001659 0.001781 -0.029846 -0.029849 14 H 0.000958 -0.000005 0.000065 -0.000031 -0.003049 0.000962 15 H -0.003051 0.000320 0.000317 0.000083 0.000962 0.000958 16 H 0.000962 0.000064 -0.000004 -0.000031 0.000958 -0.003050 17 P 0.353430 -0.021839 -0.021842 -0.021963 0.353421 0.353424 7 8 9 10 11 12 1 C 0.001683 -0.001782 -0.001669 -0.001782 0.001683 -0.001669 2 H -0.000030 0.000005 0.000006 -0.000134 0.000006 0.000861 3 H 0.000006 -0.000134 0.000860 0.000005 -0.000030 0.000006 4 H 0.000005 0.000745 -0.000134 0.000744 0.000005 -0.000134 5 C 0.377358 0.376312 0.377355 -0.001781 -0.001669 0.001683 6 C -0.001668 -0.001782 0.001683 0.376312 0.377357 0.377355 7 H 0.484307 -0.016204 -0.016651 -0.000134 0.000860 0.000006 8 H -0.016204 0.484965 -0.016203 0.000744 -0.000134 0.000005 9 H -0.016651 -0.016203 0.484309 0.000005 0.000006 -0.000030 10 H -0.000134 0.000744 0.000005 0.484962 -0.016202 -0.016204 11 H 0.000860 -0.000134 0.000006 -0.016202 0.484310 -0.016652 12 H 0.000006 0.000005 -0.000030 -0.016204 -0.016652 0.484320 13 C -0.001657 0.001781 -0.001660 0.001781 -0.001658 -0.001659 14 H 0.000316 0.000083 0.000320 -0.000031 0.000064 -0.000004 15 H -0.000004 -0.000031 0.000064 -0.000031 -0.000005 0.000065 16 H 0.000065 -0.000031 -0.000005 0.000083 0.000320 0.000316 17 P -0.021843 -0.021963 -0.021837 -0.021962 -0.021841 -0.021841 13 14 15 16 17 1 C -0.029852 0.000958 -0.003051 0.000962 0.353430 2 H -0.001659 -0.000005 0.000320 0.000064 -0.021839 3 H -0.001659 0.000065 0.000317 -0.000004 -0.021842 4 H 0.001781 -0.000031 0.000083 -0.000031 -0.021963 5 C -0.029846 -0.003049 0.000962 0.000958 0.353421 6 C -0.029849 0.000962 0.000958 -0.003050 0.353424 7 H -0.001657 0.000316 -0.000004 0.000065 -0.021843 8 H 0.001781 0.000083 -0.000031 -0.000031 -0.021963 9 H -0.001660 0.000320 0.000064 -0.000005 -0.021837 10 H 0.001781 -0.000031 -0.000031 0.000083 -0.021962 11 H -0.001658 0.000064 -0.000005 0.000320 -0.021841 12 H -0.001659 -0.000004 0.000065 0.000316 -0.021841 13 C 5.172900 0.380729 0.380734 0.380731 0.320918 14 H 0.380729 0.479145 -0.016138 -0.016137 -0.023193 15 H 0.380734 -0.016138 0.479156 -0.016139 -0.023203 16 H 0.380731 -0.016137 -0.016139 0.479151 -0.023198 17 P 0.320918 -0.023193 -0.023203 -0.023198 13.127428 Mulliken charges: 1 1 C -0.515414 2 H 0.193574 3 H 0.193577 4 H 0.193621 5 C -0.515405 6 C -0.515409 7 H 0.193586 8 H 0.193624 9 H 0.193582 10 H 0.193624 11 H 0.193580 12 H 0.193578 13 C -0.541858 14 H 0.195947 15 H 0.195943 16 H 0.195945 17 P 0.757906 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065358 5 C 0.065388 6 C 0.065373 13 C 0.045977 17 P 0.757906 APT charges: 1 1 C -0.267620 2 H 0.068248 3 H 0.068255 4 H 0.069579 5 C -0.267663 6 C -0.267642 7 H 0.068270 8 H 0.069580 9 H 0.068260 10 H 0.069588 11 H 0.068257 12 H 0.068254 13 C -0.255189 14 H 0.065357 15 H 0.065343 16 H 0.065354 17 P 1.243769 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061538 5 C -0.061553 6 C -0.061543 13 C -0.059136 17 P 1.243769 Electronic spatial extent (au): = 1184.5592 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8490 Y= -6.3714 Z= -0.0958 Tot= 8.6496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1587 YY= -22.8207 ZZ= -31.2429 XY= 7.7679 XZ= 0.1006 YZ= 0.1028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9154 YY= 3.2534 ZZ= -5.1688 XY= 7.7679 XZ= 0.1006 YZ= 0.1028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 102.0115 YYY= 111.2057 ZZZ= 1.8709 XYY= 30.0754 XXY= 32.2490 XXZ= 0.1317 XZZ= 39.4805 YZZ= 43.4660 YYZ= 0.5256 XYZ= 0.6525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.6698 YYYY= -542.8502 ZZZZ= -239.4211 XXXY= -137.2952 XXXZ= 1.4028 YYYX= -146.9597 YYYZ= -0.0830 ZZZX= -3.1939 ZZZY= -3.9977 XXYY= -174.9444 XXZZ= -130.4393 YYZZ= -138.5543 XXYZ= -1.4432 YYXZ= -2.9860 ZZXY= -51.8465 N-N= 2.623395032430D+02 E-N=-1.692900271688D+03 KE= 4.978530145804D+02 Exact polarizability: 60.209 0.036 60.241 -0.063 -0.095 60.350 Approx polarizability: 82.675 0.057 82.726 -0.099 -0.150 82.898 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 --- -179.6435 -10.1705 -7.1258 -0.0028 -0.0025 0.0014 Low frequencies --- 4.3176 181.8696 206.0558 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.5483644 3.5383772 3.5116871 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 -- -179.6427 181.8696 206.0557 Red. masses -- 1.0236 1.0112 1.0313 Frc consts -- 0.0195 0.0197 0.0258 IR Inten -- 0.0000 0.0000 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 2 1 0.01 0.02 -0.01 0.00 -0.01 0.33 0.01 0.01 0.37 3 1 -0.01 0.00 0.02 0.00 0.28 -0.17 0.00 0.35 -0.22 4 1 0.00 0.04 0.02 0.00 -0.30 -0.17 -0.02 -0.34 -0.22 5 6 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.03 6 6 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 7 1 -0.02 -0.01 0.01 0.00 0.01 -0.32 -0.02 -0.02 0.03 8 1 -0.04 -0.01 -0.02 0.28 0.10 0.16 -0.02 0.03 0.05 9 1 0.00 0.01 -0.02 -0.25 -0.10 0.17 -0.03 -0.03 0.05 10 1 0.04 -0.03 0.00 -0.29 0.20 0.00 0.36 -0.21 -0.01 11 1 0.02 0.00 -0.02 0.00 -0.28 0.17 0.00 0.37 -0.23 12 1 0.00 -0.02 0.02 0.26 0.10 -0.18 -0.32 -0.11 0.19 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.47 0.17 0.28 0.04 0.01 0.02 0.01 -0.02 0.01 15 1 0.00 -0.50 -0.29 0.00 -0.04 -0.02 0.01 -0.01 -0.01 16 1 -0.47 0.33 0.01 -0.04 0.03 0.00 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 4 5 6 A A A Frequencies -- 206.3946 224.7126 224.7698 Red. masses -- 1.0317 2.3290 2.3275 Frc consts -- 0.0259 0.0693 0.0693 IR Inten -- 0.0007 0.0013 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.01 0.10 0.15 -0.01 0.15 -0.08 2 1 -0.01 -0.02 0.27 0.12 0.15 0.28 0.14 0.21 -0.07 3 1 -0.01 0.18 -0.09 -0.18 0.20 0.18 -0.03 0.25 -0.13 4 1 0.03 -0.23 -0.09 0.09 0.10 0.18 -0.16 0.17 -0.12 5 6 -0.01 0.00 0.00 0.08 0.02 -0.14 0.15 0.06 0.09 6 6 0.01 0.02 -0.02 -0.17 0.03 0.05 0.01 -0.15 0.07 7 1 0.00 -0.01 0.47 0.08 0.11 -0.19 0.16 0.24 0.21 8 1 -0.40 -0.14 -0.23 0.16 -0.13 -0.20 0.16 0.06 0.10 9 1 0.37 0.14 -0.24 0.09 0.10 -0.20 0.34 -0.06 0.09 10 1 -0.15 0.17 0.00 -0.22 -0.02 0.00 -0.05 -0.26 -0.01 11 1 0.02 -0.16 0.07 -0.18 0.19 0.19 0.01 -0.25 0.10 12 1 0.19 0.09 -0.15 -0.33 -0.02 0.01 0.10 -0.13 0.22 13 6 -0.01 0.00 -0.01 0.07 -0.13 -0.05 -0.14 -0.05 -0.08 14 1 -0.01 0.00 -0.01 0.06 -0.23 0.04 -0.17 -0.06 -0.10 15 1 -0.02 -0.01 0.00 0.11 -0.14 -0.11 -0.21 -0.11 -0.01 16 1 -0.01 0.00 -0.02 0.12 -0.14 -0.12 -0.14 -0.01 -0.19 17 15 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 271.2102 273.5357 274.1297 Red. masses -- 2.4649 2.5323 2.5345 Frc consts -- 0.1068 0.1116 0.1122 IR Inten -- 1.7794 2.1329 2.1372 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.12 -0.13 -0.03 0.07 0.01 0.12 0.06 2 1 -0.06 -0.11 0.21 -0.18 -0.05 0.13 0.24 0.20 0.09 3 1 -0.07 -0.12 0.21 -0.21 -0.06 0.12 -0.21 0.20 0.11 4 1 0.31 -0.10 0.19 0.01 -0.05 0.12 -0.01 0.21 0.11 5 6 -0.08 0.01 0.12 0.09 0.10 0.04 0.06 -0.11 0.08 6 6 -0.09 -0.11 0.05 0.08 -0.08 -0.08 -0.07 0.03 -0.13 7 1 -0.08 -0.14 0.21 0.09 0.33 0.07 0.06 -0.06 0.14 8 1 -0.22 0.24 0.21 0.18 0.09 0.07 0.05 0.00 0.14 9 1 -0.09 -0.12 0.21 0.23 -0.05 0.07 0.13 -0.24 0.13 10 1 -0.22 -0.30 -0.11 0.18 -0.09 -0.05 -0.06 0.15 -0.06 11 1 -0.09 -0.11 0.22 0.08 -0.21 -0.27 -0.07 0.12 -0.09 12 1 -0.10 -0.12 0.20 0.21 -0.04 0.04 -0.15 0.00 -0.29 13 6 0.03 0.07 -0.12 0.17 -0.01 0.05 -0.01 0.15 0.09 14 1 0.03 0.07 -0.12 0.23 -0.08 0.17 0.06 0.35 -0.06 15 1 0.02 0.06 -0.10 0.34 0.10 -0.14 -0.02 0.23 0.15 16 1 0.03 0.07 -0.11 0.21 -0.09 0.20 -0.09 0.14 0.32 17 15 0.05 0.06 -0.11 -0.12 0.02 -0.05 0.01 -0.12 -0.06 10 11 12 A A A Frequencies -- 612.8562 751.6343 754.5190 Red. masses -- 3.9549 3.8686 3.5396 Frc consts -- 0.8752 1.2877 1.1872 IR Inten -- 0.0161 5.2339 4.2946 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.01 -0.14 0.02 -0.04 0.29 0.00 -0.04 2 1 0.25 0.00 -0.01 -0.26 -0.02 0.08 0.29 0.00 0.05 3 1 0.25 0.01 0.00 -0.27 -0.05 0.06 0.14 -0.01 0.04 4 1 0.25 0.01 -0.01 0.12 -0.02 0.04 0.45 0.01 0.03 5 6 -0.09 0.24 0.00 0.06 -0.09 -0.04 -0.02 -0.09 -0.02 6 6 -0.09 -0.12 -0.21 0.06 0.09 0.07 0.04 0.12 0.19 7 1 -0.09 0.23 0.00 0.06 -0.24 0.07 -0.01 0.19 0.04 8 1 -0.08 0.23 0.00 -0.08 0.15 0.04 0.11 -0.07 0.04 9 1 -0.08 0.23 0.00 0.03 -0.23 0.06 0.17 -0.27 0.01 10 1 -0.08 -0.11 -0.20 -0.08 -0.10 -0.09 0.18 0.13 0.25 11 1 -0.09 -0.11 -0.20 0.07 0.07 0.26 0.04 -0.01 -0.01 12 1 -0.08 -0.12 -0.20 0.03 0.07 0.23 0.18 0.17 0.26 13 6 -0.08 -0.13 0.22 -0.10 -0.16 0.28 -0.04 -0.01 -0.01 14 1 -0.08 -0.11 0.21 -0.11 -0.14 0.25 0.05 -0.02 0.10 15 1 -0.07 -0.12 0.21 -0.10 -0.16 0.28 0.12 0.12 -0.16 16 1 -0.08 -0.12 0.20 -0.11 -0.16 0.26 0.00 -0.10 0.18 17 15 0.00 0.00 0.00 0.07 0.08 -0.15 -0.16 -0.01 -0.08 13 14 15 A A A Frequencies -- 754.8950 820.3349 843.6888 Red. masses -- 3.5441 1.1684 1.1744 Frc consts -- 1.1900 0.4632 0.4925 IR Inten -- 4.3225 0.0001 0.6404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.02 0.00 0.06 0.03 -0.01 0.03 -0.07 2 1 0.19 0.05 0.03 -0.37 -0.08 -0.08 -0.19 -0.04 0.16 3 1 -0.30 0.07 0.01 0.37 -0.11 -0.03 -0.26 -0.10 0.12 4 1 -0.13 0.08 0.04 0.00 -0.14 -0.08 0.42 -0.02 0.08 5 6 -0.10 0.28 -0.02 -0.06 -0.02 -0.03 -0.03 -0.01 0.00 6 6 0.09 0.06 0.18 0.06 -0.04 0.00 -0.04 -0.03 0.03 7 1 -0.10 0.28 0.05 -0.05 0.38 0.08 -0.03 0.18 -0.02 8 1 -0.14 0.42 0.04 0.14 0.05 0.08 0.10 -0.08 0.01 9 1 -0.07 0.16 0.04 0.23 -0.31 0.02 0.08 -0.04 -0.02 10 1 0.07 0.21 0.25 -0.14 0.10 0.00 0.17 0.17 0.22 11 1 0.09 0.22 0.24 0.05 0.26 0.28 -0.04 -0.05 -0.27 12 1 -0.03 0.02 -0.04 -0.23 -0.13 -0.28 0.07 0.01 -0.13 13 6 0.02 -0.03 -0.03 0.00 0.00 0.00 0.06 0.01 0.03 14 1 0.07 0.17 -0.18 0.00 0.00 0.00 -0.12 0.02 -0.17 15 1 -0.03 0.04 0.08 0.00 0.00 0.00 -0.23 -0.24 0.31 16 1 -0.08 -0.02 0.15 0.00 0.00 0.00 -0.03 0.18 -0.32 17 15 0.04 -0.16 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 844.2539 961.1662 961.2885 Red. masses -- 1.1746 1.2991 1.2988 Frc consts -- 0.4933 0.7071 0.7071 IR Inten -- 0.6626 2.4444 2.3823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.01 -0.07 0.04 -0.01 -0.02 -0.07 2 1 0.19 0.04 -0.02 0.31 0.05 -0.08 0.10 0.02 0.11 3 1 -0.06 0.06 -0.02 0.02 0.11 -0.07 -0.33 -0.01 0.07 4 1 -0.12 0.06 0.01 -0.31 0.07 -0.01 0.22 0.06 0.07 5 6 0.03 0.00 -0.07 -0.06 -0.02 -0.02 -0.04 0.00 0.08 6 6 -0.01 -0.05 0.03 0.02 0.07 -0.04 0.06 -0.01 -0.02 7 1 0.03 -0.20 0.15 -0.05 0.27 0.04 -0.04 0.18 -0.13 8 1 -0.17 0.39 0.09 0.10 0.00 0.04 0.15 -0.35 -0.06 9 1 0.00 -0.28 0.12 0.15 -0.20 0.00 0.00 0.24 -0.09 10 1 0.09 0.21 0.21 -0.11 -0.23 -0.25 -0.14 -0.04 -0.11 11 1 -0.01 0.07 -0.12 0.02 -0.08 0.13 0.06 0.15 0.28 12 1 -0.04 -0.05 -0.27 0.05 0.07 0.30 -0.14 -0.08 -0.08 13 6 -0.02 0.06 0.03 0.08 0.04 0.05 -0.05 0.08 0.02 14 1 -0.13 -0.31 0.32 -0.17 -0.08 -0.06 -0.09 -0.26 0.34 15 1 0.07 -0.09 -0.18 -0.17 -0.26 0.22 0.12 -0.02 -0.27 16 1 0.17 0.03 -0.30 0.03 0.19 -0.36 0.19 -0.03 -0.17 17 15 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1009.1838 1009.2900 1011.1136 Red. masses -- 1.5664 1.5660 1.5699 Frc consts -- 0.9400 0.9399 0.9456 IR Inten -- 71.2185 71.2749 73.9097 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.01 0.10 0.06 0.01 0.05 -0.08 2 1 0.17 0.03 0.00 -0.40 -0.07 -0.11 -0.19 -0.03 0.16 3 1 -0.03 0.04 -0.02 0.44 -0.12 -0.01 -0.19 -0.13 0.11 4 1 0.00 0.05 0.02 0.00 -0.19 -0.11 0.43 -0.03 0.05 5 6 0.08 0.01 0.03 0.05 0.04 0.05 0.04 0.03 -0.08 6 6 0.10 -0.06 0.00 -0.01 0.04 0.02 0.04 0.06 -0.06 7 1 0.07 -0.37 -0.06 0.05 -0.24 -0.10 0.04 -0.18 0.16 8 1 -0.14 -0.04 -0.08 -0.12 -0.05 -0.08 -0.17 0.40 0.06 9 1 -0.19 0.21 0.02 -0.19 0.30 -0.01 -0.05 -0.23 0.11 10 1 -0.18 0.12 0.00 0.05 -0.04 -0.01 -0.17 -0.25 -0.31 11 1 0.09 0.30 0.33 -0.01 -0.08 -0.01 0.04 -0.05 0.24 12 1 -0.26 -0.17 -0.27 0.09 0.07 0.17 -0.05 0.02 0.25 13 6 0.08 -0.03 0.01 0.02 0.07 0.05 0.01 0.01 -0.02 14 1 -0.04 0.12 -0.26 -0.16 -0.20 0.15 0.01 0.03 -0.03 15 1 -0.17 -0.13 0.30 -0.04 -0.19 -0.02 0.03 0.02 -0.04 16 1 -0.11 0.13 -0.09 0.13 0.10 -0.32 0.01 0.01 -0.04 17 15 -0.08 0.03 -0.01 -0.02 -0.07 -0.05 -0.03 -0.04 0.08 22 23 24 A A A Frequencies -- 1359.8268 1360.0685 1363.7266 Red. masses -- 1.2064 1.2062 1.1922 Frc consts -- 1.3143 1.3146 1.3064 IR Inten -- 19.8488 19.8884 22.7154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.01 2 1 0.39 0.17 0.00 -0.18 -0.08 0.01 0.15 0.06 -0.03 3 1 0.39 -0.08 -0.16 -0.18 0.05 0.06 0.15 0.00 -0.07 4 1 0.40 -0.07 0.14 -0.18 0.06 -0.05 0.15 -0.03 0.06 5 6 -0.01 0.01 0.00 0.04 -0.10 0.00 0.01 -0.04 0.00 6 6 -0.03 -0.04 -0.07 -0.02 -0.03 -0.05 0.01 0.02 0.04 7 1 -0.01 -0.05 0.01 0.03 0.46 0.01 0.01 0.19 -0.03 8 1 0.04 -0.03 0.00 -0.22 0.37 0.16 -0.10 0.15 0.07 9 1 0.03 -0.03 0.01 -0.24 0.36 -0.15 -0.07 0.16 -0.07 10 1 0.20 0.25 0.19 0.12 0.21 0.15 -0.09 -0.13 -0.09 11 1 -0.02 0.18 0.32 -0.01 0.15 0.24 0.01 -0.06 -0.16 12 1 0.20 0.05 0.31 0.14 0.03 0.25 -0.06 -0.01 -0.16 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.09 14 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.05 0.37 -0.31 15 1 0.01 0.01 -0.01 -0.01 0.00 0.01 0.32 0.18 -0.31 16 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.05 0.08 -0.47 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 -- 1388.0800 1453.9391 1458.3177 Red. masses -- 1.1801 1.0496 1.0462 Frc consts -- 1.3396 1.3072 1.3109 IR Inten -- 0.2132 0.0011 0.4570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 -0.03 -0.02 0.00 0.02 -0.04 2 1 0.26 0.11 0.00 -0.16 -0.08 0.22 0.14 0.07 0.43 3 1 0.26 -0.06 -0.10 0.16 0.14 -0.18 0.11 -0.44 0.19 4 1 0.26 -0.05 0.09 0.00 0.37 0.21 -0.25 0.02 -0.12 5 6 0.02 -0.06 0.00 0.03 0.01 0.02 0.00 0.00 0.01 6 6 0.02 0.03 0.05 -0.03 0.02 0.00 -0.01 -0.03 0.02 7 1 0.02 0.28 0.01 0.02 0.18 -0.21 0.00 0.03 -0.09 8 1 -0.14 0.22 0.10 -0.34 -0.12 -0.20 -0.09 -0.01 -0.04 9 1 -0.15 0.22 -0.09 -0.07 -0.20 0.18 0.02 -0.04 0.02 10 1 -0.14 -0.19 -0.14 0.34 -0.24 -0.01 -0.17 -0.15 -0.12 11 1 0.02 -0.15 -0.24 -0.02 -0.09 0.26 -0.02 0.43 -0.14 12 1 -0.15 -0.03 -0.23 0.07 0.05 -0.26 0.39 0.13 -0.07 13 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.23 0.20 0.00 0.00 0.00 0.02 0.01 0.01 15 1 -0.20 -0.12 0.20 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 -0.03 -0.05 0.30 0.00 0.00 0.00 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 28 29 30 A A A Frequencies -- 1458.5152 1468.2888 1468.3973 Red. masses -- 1.0461 1.0414 1.0414 Frc consts -- 1.3112 1.3227 1.3230 IR Inten -- 0.4114 16.4728 16.6924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 2 1 -0.03 -0.01 -0.26 -0.10 -0.04 0.10 -0.02 -0.01 0.04 3 1 -0.10 0.17 -0.05 0.09 0.08 -0.10 0.03 0.01 -0.02 4 1 0.12 -0.10 0.00 0.01 0.19 0.11 -0.03 0.06 0.02 5 6 0.02 0.01 -0.04 -0.01 0.00 0.00 -0.01 -0.01 -0.01 6 6 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 7 1 0.02 0.15 0.49 0.00 -0.02 0.04 -0.01 -0.11 0.11 8 1 0.14 -0.24 -0.12 0.07 -0.01 0.02 0.18 0.07 0.11 9 1 -0.48 -0.04 0.21 0.00 0.04 -0.02 0.04 0.12 -0.10 10 1 -0.02 -0.17 -0.08 -0.14 0.08 -0.01 0.12 -0.11 -0.02 11 1 -0.02 0.27 -0.02 0.01 0.04 -0.11 0.00 -0.02 0.11 12 1 0.29 0.10 -0.13 -0.02 -0.01 0.11 0.03 0.02 -0.11 13 6 0.00 0.00 0.00 0.01 -0.04 -0.02 -0.04 0.00 -0.02 14 1 0.00 -0.01 0.01 0.12 -0.22 0.30 0.53 0.26 0.24 15 1 0.00 0.02 0.01 0.06 0.58 0.26 -0.24 0.01 0.30 16 1 -0.01 0.01 -0.01 -0.35 0.30 -0.25 0.41 -0.23 -0.25 17 15 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1473.8819 1473.9937 1481.7327 Red. masses -- 1.0445 1.0445 1.0412 Frc consts -- 1.3369 1.3371 1.3469 IR Inten -- 6.3084 6.1733 23.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.03 2 1 -0.22 -0.11 0.27 0.02 0.01 0.08 -0.11 -0.05 -0.35 3 1 0.22 0.18 -0.23 0.00 -0.08 0.04 -0.11 0.33 -0.13 4 1 0.00 0.46 0.26 -0.05 0.00 -0.03 0.21 -0.04 0.08 5 6 -0.01 0.00 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.03 6 6 0.01 -0.02 0.01 -0.03 0.02 0.00 -0.01 -0.02 0.02 7 1 -0.01 -0.12 0.21 -0.02 -0.21 0.18 -0.02 -0.12 -0.36 8 1 0.25 0.04 0.11 0.35 0.16 0.23 -0.11 0.18 0.08 9 1 -0.02 0.13 -0.09 0.11 0.24 -0.21 0.35 0.01 -0.14 10 1 -0.23 0.11 -0.02 0.37 -0.28 -0.02 -0.11 -0.16 -0.11 11 1 0.01 0.12 -0.20 -0.02 -0.06 0.29 -0.02 0.37 -0.07 12 1 0.02 -0.01 0.13 0.11 0.06 -0.32 0.35 0.12 -0.08 13 6 0.00 0.02 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 14 1 -0.12 0.05 -0.15 -0.21 -0.13 -0.07 0.00 -0.03 0.02 15 1 0.01 -0.25 -0.15 0.10 0.06 -0.08 -0.02 -0.01 0.02 16 1 0.10 -0.09 0.12 -0.22 0.14 0.07 0.00 -0.01 0.03 17 15 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 3062.6736 3062.7118 3064.1724 Red. masses -- 1.0330 1.0330 1.0332 Frc consts -- 5.7089 5.7090 5.7154 IR Inten -- 5.1700 5.1717 1.0985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 2 1 0.14 -0.38 0.00 0.08 -0.23 0.00 -0.11 0.32 0.00 3 1 0.13 0.19 0.32 0.09 0.12 0.21 -0.11 -0.16 -0.27 4 1 0.12 0.19 -0.33 0.08 0.12 -0.21 -0.10 -0.15 0.27 5 6 0.00 0.00 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 6 6 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.02 7 1 -0.02 0.00 0.00 0.47 0.01 -0.01 0.34 0.01 -0.01 8 1 0.00 0.01 -0.01 -0.15 -0.21 0.38 -0.11 -0.15 0.27 9 1 0.00 0.00 0.01 -0.16 -0.22 -0.38 -0.12 -0.16 -0.28 10 1 -0.13 -0.20 0.34 0.07 0.11 -0.18 -0.10 -0.15 0.26 11 1 0.41 0.00 -0.01 -0.23 0.00 0.01 0.33 0.00 -0.01 12 1 -0.15 0.39 0.00 0.08 -0.21 0.00 -0.12 0.31 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -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 -- 3072.4262 3156.1256 3156.7305 Red. masses -- 1.0335 1.1038 1.1055 Frc consts -- 5.7481 6.4782 6.4905 IR Inten -- 2.8446 0.0010 0.9755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.06 -0.01 2 1 0.00 -0.01 0.00 -0.15 0.39 0.00 -0.18 0.47 0.00 3 1 0.00 0.00 0.01 0.14 0.18 0.32 0.11 0.14 0.26 4 1 0.00 0.01 -0.01 0.01 0.00 -0.02 0.06 0.08 -0.16 5 6 0.00 0.00 0.00 0.04 0.02 0.02 -0.05 -0.02 -0.01 6 6 0.00 0.00 0.00 -0.05 0.03 0.00 0.02 0.03 -0.03 7 1 -0.01 0.00 0.00 -0.40 0.00 0.01 0.50 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.00 0.02 0.05 0.09 -0.17 9 1 0.00 0.00 0.01 -0.13 -0.19 -0.31 0.10 0.15 0.25 10 1 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.12 -0.18 0.32 11 1 -0.01 0.00 0.00 0.42 0.01 -0.01 -0.21 0.00 0.00 12 1 0.00 -0.01 0.00 0.14 -0.40 0.00 0.06 -0.15 -0.01 13 6 0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.32 0.36 0.32 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.46 -0.17 0.30 0.00 0.00 0.00 0.02 -0.01 0.01 16 1 -0.32 -0.45 -0.16 0.00 0.00 0.00 0.03 0.04 0.01 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 -- 3156.7614 3157.8792 3157.9091 Red. masses -- 1.1055 1.1042 1.1042 Frc consts -- 6.4906 6.4879 6.4881 IR Inten -- 1.0051 1.5154 1.5305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.00 0.04 -0.05 0.00 0.03 0.03 2 1 -0.03 0.07 -0.01 0.12 -0.31 -0.01 0.09 -0.24 0.00 3 1 0.14 0.19 0.32 0.07 0.10 0.15 -0.14 -0.18 -0.31 4 1 -0.11 -0.16 0.27 -0.17 -0.25 0.43 0.04 0.06 -0.10 5 6 0.01 0.00 0.05 -0.05 -0.02 0.02 0.01 0.00 0.05 6 6 0.05 -0.04 0.00 -0.04 0.01 0.01 0.02 0.05 -0.04 7 1 -0.11 0.00 0.01 0.43 0.00 0.00 -0.04 0.00 0.01 8 1 0.11 0.16 -0.26 0.11 0.18 -0.32 0.12 0.19 -0.31 9 1 -0.14 -0.20 -0.34 0.01 0.02 0.04 -0.15 -0.21 -0.34 10 1 0.01 0.00 -0.01 0.04 0.07 -0.12 -0.16 -0.25 0.43 11 1 -0.45 -0.01 0.01 0.39 0.01 0.00 -0.17 0.01 0.00 12 1 -0.15 0.44 0.00 0.08 -0.23 0.00 0.13 -0.33 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.01 0.02 0.01 15 1 -0.03 0.01 -0.02 -0.03 0.01 -0.02 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 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 -- 3159.7609 3164.6132 3164.6385 Red. masses -- 1.1047 1.1043 1.1043 Frc consts -- 6.4982 6.5159 6.5160 IR Inten -- 3.5215 1.5267 1.5263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.08 -0.21 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 3 1 0.08 0.12 0.18 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.15 -0.23 0.39 0.01 0.02 -0.03 -0.01 -0.01 0.02 5 6 0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.23 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 8 1 -0.15 -0.23 0.39 -0.01 -0.02 0.03 -0.01 -0.01 0.02 9 1 0.09 0.12 0.18 0.01 0.01 0.02 0.00 0.00 0.00 10 1 -0.15 -0.22 0.39 0.00 0.00 0.00 0.01 0.02 -0.04 11 1 -0.22 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 12 1 0.08 -0.21 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 13 6 0.00 0.00 0.00 0.07 -0.06 -0.01 -0.05 -0.06 -0.05 14 1 0.00 0.00 0.00 -0.40 0.45 0.41 -0.21 0.21 0.19 15 1 0.00 0.00 0.00 -0.52 0.20 -0.36 0.36 -0.16 0.24 16 1 0.00 0.00 0.00 0.05 0.04 0.02 0.45 0.64 0.20 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 543.92708 548.99631 549.01892 X -0.31243 -0.06005 0.94804 Y -0.47586 0.87364 -0.10149 Z 0.82215 0.48285 0.30153 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15924 0.15777 0.15776 Rotational constants (GHZ): 3.31798 3.28735 3.28721 1 imaginary frequencies ignored. Zero-point vibrational energy 400402.5 (Joules/Mol) 95.69850 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 261.67 296.47 296.96 323.31 323.39 (Kelvin) 390.21 393.56 394.41 881.76 1081.43 1085.58 1086.12 1180.28 1213.88 1214.69 1382.90 1383.08 1451.99 1452.14 1454.77 1956.49 1956.83 1962.10 1997.13 2091.89 2098.19 2098.48 2112.54 2112.69 2120.58 2120.75 2131.88 4406.50 4406.55 4408.66 4420.53 4540.96 4541.83 4541.87 4543.48 4543.52 4546.19 4553.17 4553.20 Zero-point correction= 0.152505 (Hartree/Particle) Thermal correction to Energy= 0.160349 Thermal correction to Enthalpy= 0.161294 Thermal correction to Gibbs Free Energy= 0.121637 Sum of electronic and zero-point Energies= -500.671432 Sum of electronic and thermal Energies= -500.663588 Sum of electronic and thermal Enthalpies= -500.662644 Sum of electronic and thermal Free Energies= -500.702301 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.621 28.328 83.465 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.597 Vibrational 98.843 22.366 17.429 Vibration 1 0.630 1.864 2.309 Vibration 2 0.641 1.831 2.078 Vibration 3 0.641 1.831 2.075 Vibration 4 0.649 1.803 1.921 Vibration 5 0.649 1.803 1.920 Vibration 6 0.675 1.726 1.588 Vibration 7 0.676 1.722 1.574 Vibration 8 0.676 1.721 1.570 Vibration 9 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.112500D-55 -55.948847 -128.826981 Total V=0 0.157963D+15 14.198555 32.693380 Vib (Bot) 0.227225D-68 -68.643544 -158.057600 Vib (Bot) 1 0.110365D+01 0.042832 0.098624 Vib (Bot) 2 0.965407D+00 -0.015290 -0.035206 Vib (Bot) 3 0.963693D+00 -0.016061 -0.036982 Vib (Bot) 4 0.878497D+00 -0.056260 -0.129542 Vib (Bot) 5 0.878252D+00 -0.056381 -0.129821 Vib (Bot) 6 0.712149D+00 -0.147429 -0.339468 Vib (Bot) 7 0.705251D+00 -0.151656 -0.349201 Vib (Bot) 8 0.703507D+00 -0.152731 -0.351677 Vib (Bot) 9 0.240419D+00 -0.619032 -1.425373 Vib (V=0) 0.319049D+02 1.503858 3.462761 Vib (V=0) 1 0.171163D+01 0.233410 0.537446 Vib (V=0) 2 0.158720D+01 0.200632 0.461973 Vib (V=0) 3 0.158568D+01 0.200216 0.461014 Vib (V=0) 4 0.151082D+01 0.179213 0.412653 Vib (V=0) 5 0.151061D+01 0.179152 0.412512 Vib (V=0) 6 0.137015D+01 0.136767 0.314918 Vib (V=0) 7 0.136451D+01 0.134977 0.310796 Vib (V=0) 8 0.136309D+01 0.134524 0.309753 Vib (V=0) 9 0.105480D+01 0.023169 0.053350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144942D+06 5.161195 11.884091 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073958 -0.000005842 0.000010989 2 1 -0.000007153 -0.000006485 -0.000001231 3 1 -0.000007948 0.000004572 0.000005573 4 1 -0.000003592 0.000003718 -0.000004206 5 6 0.000019001 -0.000070274 0.000009699 6 6 0.000019030 0.000028960 0.000065857 7 1 -0.000004061 -0.000010552 -0.000000513 8 1 0.000002399 -0.000002513 -0.000003653 9 1 0.000006224 -0.000005678 0.000005926 10 1 0.000004869 0.000004278 -0.000000159 11 1 -0.000003221 0.000006414 0.000007200 12 1 0.000006382 -0.000002548 0.000008275 13 6 -0.000029890 -0.000048868 0.000082021 14 1 -0.000000841 0.000011865 -0.000011565 15 1 0.000011892 0.000008417 -0.000009860 16 1 0.000003940 0.000000839 -0.000016855 17 15 0.000056928 0.000083698 -0.000147500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147500 RMS 0.000034365 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 --- -0.00128 0.00127 0.00169 0.00170 0.00432 Eigenvalues --- 0.00433 0.00723 0.00749 0.00753 0.03833 Eigenvalues --- 0.03934 0.04047 0.04051 0.05180 0.05186 Eigenvalues --- 0.05360 0.06133 0.06133 0.09895 0.10006 Eigenvalues --- 0.10008 0.10098 0.10100 0.10195 0.11050 Eigenvalues --- 0.11050 0.15893 0.15895 0.15924 0.20203 Eigenvalues --- 0.35458 0.35538 0.35545 0.56563 0.64168 Eigenvalues --- 0.64773 0.64776 0.72639 0.73104 0.73106 Eigenvalues --- 0.83070 0.83076 0.83437 0.86239 0.86241 Eigenvalue 1 is -1.28D-03 should be greater than 0.000000 Eigenvector: Y15 X14 X16 Y16 Z15 1 0.48967 -0.46393 0.46389 -0.32144 0.28225 Z14 Y14 Y4 X10 X8 1 -0.27349 -0.16673 -0.06913 -0.06460 0.06430 Angle between quadratic step and forces= 78.79 degrees. Linear search not attempted -- first point. TrRot= 0.000008 0.000046 -0.000042 0.000003 -0.000007 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.73320 -0.00007 0.00000 -0.00025 -0.00023 -5.73343 Y1 -2.54944 -0.00001 0.00000 -0.00012 -0.00011 -2.54955 Z1 0.03578 0.00001 0.00000 -0.00005 -0.00013 0.03565 X2 -6.45859 -0.00001 0.00000 -0.00056 -0.00054 -6.45914 Y2 -0.61474 -0.00001 0.00000 -0.00025 -0.00024 -0.61499 Z2 0.04872 0.00000 0.00000 -0.00018 -0.00027 0.04845 X3 -6.45837 -0.00001 0.00000 -0.00049 -0.00045 -6.45881 Y3 -3.52985 0.00000 0.00000 -0.00044 -0.00043 -3.53028 Z3 -1.63225 0.00001 0.00000 0.00026 0.00017 -1.63208 X4 -6.39188 0.00000 0.00000 0.00024 0.00025 -6.39163 Y4 -3.52766 0.00000 0.00000 0.00004 0.00005 -3.52761 Z4 1.73205 0.00000 0.00000 0.00022 0.00013 1.73218 X5 -1.13079 0.00002 0.00000 0.00013 0.00018 -1.13062 Y5 -5.73414 -0.00007 0.00000 -0.00022 -0.00018 -5.73432 Z5 -0.04218 0.00001 0.00000 0.00015 0.00010 -0.04208 X6 -1.13139 0.00002 0.00000 -0.00007 -0.00008 -1.13146 Y6 -0.88416 0.00003 0.00000 0.00017 0.00021 -0.88395 Z6 2.75247 0.00007 0.00000 0.00024 0.00019 2.75266 X7 0.93516 0.00000 0.00000 0.00013 0.00017 0.93533 Y7 -5.73118 -0.00001 0.00000 -0.00054 -0.00049 -5.73167 Z7 -0.07731 0.00000 0.00000 0.00051 0.00047 -0.07684 X8 -1.77466 0.00000 0.00000 -0.00030 -0.00026 -1.77493 Y8 -6.72180 0.00000 0.00000 0.00021 0.00025 -6.72155 Z8 1.65430 0.00000 0.00000 0.00022 0.00017 1.65447 X9 -1.83165 0.00001 0.00000 0.00033 0.00039 -1.83126 Y9 -6.73212 -0.00001 0.00000 -0.00050 -0.00047 -6.73259 Z9 -1.71019 0.00001 0.00000 0.00025 0.00020 -1.70999 X10 -1.77586 0.00000 0.00000 0.00046 0.00044 -1.77542 Y10 -1.85616 0.00000 0.00000 -0.00073 -0.00070 -1.85686 Z10 4.45774 0.00000 0.00000 -0.00009 -0.00014 4.45760 X11 0.93457 0.00000 0.00000 -0.00010 -0.00010 0.93447 Y11 -0.85548 0.00001 0.00000 0.00106 0.00112 -0.85436 Z11 2.73281 0.00001 0.00000 0.00016 0.00012 2.73293 X12 -1.83204 0.00001 0.00000 -0.00085 -0.00087 -1.83291 Y12 1.05950 0.00000 0.00000 -0.00014 -0.00010 1.05940 Z12 2.77884 0.00001 0.00000 0.00104 0.00098 2.77982 X13 -1.21578 -0.00003 0.00000 0.00011 0.00014 -1.21564 Y13 -0.86805 -0.00005 0.00000 0.00006 0.00010 -0.86796 Z13 -2.88094 0.00008 0.00000 -0.00013 -0.00018 -2.88113 X14 -0.07420 0.00000 0.00000 -0.00146 -0.00141 -0.07560 Y14 -2.13751 0.00001 0.00000 -0.00031 -0.00026 -2.13778 Z14 -4.04186 -0.00001 0.00000 -0.00128 -0.00133 -4.04318 X15 -2.83254 0.00001 0.00000 0.00033 0.00037 -2.83216 Y15 -0.22493 0.00001 0.00000 0.00190 0.00193 -0.22300 Z15 -3.99222 -0.00001 0.00000 0.00059 0.00053 -3.99169 X16 -0.07051 0.00000 0.00000 0.00177 0.00179 -0.06872 Y16 0.77028 0.00000 0.00000 -0.00099 -0.00095 0.76933 Z16 -2.36447 -0.00002 0.00000 -0.00046 -0.00050 -2.36498 X17 -2.30120 0.00006 0.00000 0.00018 0.00020 -2.30100 Y17 -2.50683 0.00008 0.00000 0.00025 0.00029 -2.50654 Z17 -0.03753 -0.00015 0.00000 -0.00045 -0.00051 -0.03804 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001931 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-1.174336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-35-1\Freq\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\18 -Nov-2013\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultr afine scf=conver=9\\P FREQ\\1,1\C,-3.033878,-1.349107,0.018934\H,-3.41 7741,-0.325309,0.025782\H,-3.41762,-1.867916,-0.863751\H,-3.382437,-1. 866757,0.916562\C,-0.598389,-3.034376,-0.022323\C,-0.598704,-0.467875, 1.456544\H,0.494866,-3.032809,-0.040913\H,-0.939112,-3.557023,0.875416 \H,-0.969268,-3.562486,-0.904993\H,-0.939746,-0.982237,2.358936\H,0.49 4554,-0.452698,1.44614\H,-0.969474,0.560665,1.470499\C,-0.643362,-0.45 9353,-1.524529\H,-0.039264,-1.131124,-2.138859\H,-1.498913,-0.119027,- 2.112594\H,-0.037312,0.407612,-1.251225\P,-1.217742,-1.326557,-0.01986 2\\Version=ES64L-G09RevD.01\HF=-500.8239377\RMSD=2.964e-10\RMSF=3.436e -05\ZeroPoint=0.1525053\Thermal=0.1603494\Dipole=0.0010777,0.0015047,- 0.0026711\DipoleDeriv=-0.2569563,0.0025063,-0.0043692,0.0062576,-0.272 2644,0.0011962,-0.0108365,0.0011785,-0.2736405,0.0590768,0.036316,0.00 17852,-0.0110823,0.029454,0.000311,0.0005533,0.000269,0.1162125,0.0590 739,-0.0197436,-0.0305297,0.0050698,0.0946913,-0.037509,0.0098689,-0.0 374391,0.0510011,0.0640855,-0.018405,0.0319104,0.0049054,0.0955986,0.0 401934,-0.0085037,0.0401975,0.0490544,-0.2730908,-0.000195,0.0026499,- 0.0037628,-0.2558247,-0.003265,0.0048624,-0.0094207,-0.2740728,-0.2730 902,-0.0022105,0.0014645,-0.0022935,-0.274992,0.0016943,0.0056953,0.00 7849,-0.2548427,0.024894,-0.0239677,0.0014017,0.0234529,0.0637067,0.00 04126,0.0025143,0.0003365,0.1162095,0.0976576,0.016697,0.0255235,-0.00 5931,0.0627573,0.0443886,0.0394099,0.0060209,0.0483248,0.093631,0.0189 384,-0.0250355,-0.0065368,0.0593838,-0.0415254,-0.0396286,-0.0042562,0 .0517643,0.0976581,-0.0304634,-0.0016486,-0.0311057,0.0738526,-0.00039 68,0.0249174,0.0379586,0.0372519,0.024869,0.0108197,0.0214318,-0.01395 57,0.103326,-0.0226336,-0.019012,-0.0225509,0.0765766,0.0936264,0.0121 81,-0.0289292,0.0375421,0.0338081,0.0105766,-0.0142245,-0.0267009,0.07 73284,-0.2546693,-0.0002561,0.0005896,-0.0003935,-0.254961,0.0008145,0 .0005125,0.0008669,-0.2559354,0.0795954,0.0323235,0.0218708,0.0158124, 0.0524367,0.0047959,0.0319937,-0.0232927,0.0640375,0.0390812,0.0015545 ,-0.0025721,0.0186201,0.0912688,0.0221908,-0.032079,0.0222198,0.065677 8,0.0794033,-0.0351869,-0.0171165,-0.0356918,0.0532728,-0.0235953,0.00 23553,0.0044003,0.063385,1.2451544,-0.0009083,0.0015736,-0.0009072,1.2 444855,0.0023512,0.0016013,0.0023634,1.2416675\Polar=60.2092706,0.0362 831,60.2412505,-0.062926,-0.0950944,60.349621\PG=C01 [X(C4H12P1)]\NIma g=1\\0.39595948,-0.00190867,0.55870871,0.00332038,-0.00081075,0.559673 22,-0.07717348,0.09619413,0.00074353,0.08205379,0.08975635,-0.28979417 ,-0.00150925,-0.09775936,0.30958516,0.00065706,-0.00159007,-0.04461591 ,-0.00067291,0.00171968,0.04397930,-0.07714250,-0.04882175,-0.08285640 ,0.00488636,0.00516835,0.01089829,0.08206178,-0.04552424,-0.10749921,- 0.10712401,-0.01201755,-0.01193953,-0.02355552,0.04956030,0.11216147,- 0.07732099,-0.10704310,-0.22695607,0.00098476,0.00150217,0.00082579,0. 08422629,0.11603240,0.24147945,-0.07148998,-0.04431499,0.07683854,0.00 441703,0.00505325,-0.01102082,0.00441693,0.00700590,-0.00989246,0.0756 9224,-0.04110998,-0.10755837,0.10883113,-0.01103649,-0.01182010,0.0240 0697,0.00650367,0.00771715,-0.01297876,0.04487776,0.11194694,0.0712850 9,0.10882874,-0.23352888,-0.00112782,-0.00167319,0.00133172,0.00898513 ,0.01270468,-0.01820308,-0.07781347,-0.11795043,0.24847702,-0.00425530 ,0.02627890,0.00024640,-0.00658729,-0.00162003,0.00015596,0.00197660,- 0.00031116,-0.00017389,0.00185630,-0.00028924,0.00006816,0.53970772,-0 .00156697,0.00506120,-0.00001148,-0.00195345,0.00013494,0.00005661,0.0 0012236,-0.00004055,0.00022521,0.00009058,-0.00006262,-0.00019759,0.05 225362,0.41489717,0.00005109,-0.00035212,0.00327584,0.00006847,-0.0000 1119,0.00027865,0.00072565,0.00027516,-0.00004896,-0.00078989,-0.00020 960,-0.00004381,-0.00064293,-0.00069952,0.55975370,-0.00423705,-0.0133 7515,-0.02260118,0.00198204,0.00030018,0.00017936,-0.00658764,0.000673 88,0.00148204,0.00185681,0.00008804,0.00028571,0.00696246,0.00478385,0 .00846797,0.53974249,0.00074414,0.00356762,0.00051575,-0.00068322,0.00 016941,0.00015372,0.00091934,0.00026278,-0.00008485,0.00063798,-0.0002 2660,-0.00011656,-0.00972192,-0.00713512,-0.02095060,-0.02564130,0.522 68532,0.00138143,0.00085346,0.00476967,0.00026238,0.00010010,-0.000259 55,0.00172336,-0.00001688,0.00015148,-0.00047358,-0.00010226,0.0001189 1,0.00010908,0.00129407,0.00426190,-0.04553820,-0.06321178,0.45189270, 0.00047814,0.00104256,-0.00002229,-0.00012073,-0.00019870,0.00000523,0 .00015891,-0.00009114,0.00001796,0.00014878,-0.00008692,-0.00002064,-0 .32464248,-0.00347697,0.00479458,0.00052437,-0.00024295,-0.00001762,0. 34574849,0.00070687,-0.00693200,-0.00007151,0.00216138,0.00061878,-0.0 0005660,-0.00034868,-0.00000553,0.00012893,-0.00031216,-0.00001020,-0. 00011934,0.00297112,-0.04224357,0.00012779,-0.00123178,0.00161870,0.00 033632,0.00157060,0.04587376,0.00000417,0.00003028,0.00028169,-0.00000 877,-0.00000763,0.00042760,0.00033760,-0.00007547,0.00007457,-0.000342 30,0.00008219,0.00009284,0.00484400,0.00016388,-0.04468792,0.00004160, 0.00026070,-0.00025027,-0.00513845,-0.00004259,0.04408294,0.00023840,- 0.00089618,0.00005739,0.00014357,-0.00009455,0.00019521,-0.00000358,0. 00011161,-0.00005542,-0.00045771,0.00032489,0.00014792,-0.07149968,-0. 04104317,0.07038953,-0.00020965,-0.00068451,0.00006837,-0.00724490,-0. 01609420,0.02630288,0.07411846,-0.00053336,0.00156308,-0.00077542,-0.0 0032070,0.00000333,-0.00028566,-0.00003049,0.00002064,-0.00004056,0.00 086477,-0.00000739,-0.00014978,-0.04415316,-0.10756506,0.11331213,-0.0 0014462,0.00184299,-0.00044848,0.00041351,0.00047982,-0.00187592,0.044 23183,0.11346120,-0.00022428,0.00004331,-0.00005450,-0.00011049,-0.000 06065,0.00008533,0.00001042,0.00006814,-0.00004631,-0.00016264,0.00007 195,0.00019202,0.07229201,0.10803368,-0.23353298,-0.00020282,0.0002689 0,0.00011857,-0.00096168,-0.00128706,0.00068828,-0.07824984,-0.1175668 4,0.24860401,0.00027822,-0.00095127,-0.00001701,0.00015867,-0.00008636 ,-0.00019251,-0.00045417,0.00030148,-0.00012901,-0.00000876,0.00010728 ,0.00006022,-0.07608265,-0.04519725,-0.07531182,-0.00114059,0.00277541 ,-0.00055018,-0.00816998,-0.01627012,-0.02593521,0.00284462,0.00596428 ,0.00833060,0.07953964,-0.00050604,0.00165321,0.00081221,-0.00034408,- 0.00001228,0.00029556,0.00089194,-0.00000392,0.00011096,-0.00003035,0. 00002627,0.00003603,-0.04858433,-0.10854979,-0.11234628,0.00302475,-0. 00525455,0.00145396,0.00049365,0.00048569,0.00187412,0.00635761,0.0092 9202,0.01317283,0.04865021,0.11478329,0.00025495,-0.00003383,-0.000044 37,0.00010669,0.00006294,0.00008214,0.00017811,-0.00009408,0.00017334, -0.00001832,-0.00006883,-0.00004777,-0.07723142,-0.10721719,-0.2269807 0,-0.00052310,0.00120610,0.00022275,0.00127662,0.00182675,0.00145752,- 0.00905649,-0.01354372,-0.01820563,0.08347692,0.11664270,0.24139935,0. 00023796,0.00039929,0.00080862,-0.00000443,-0.00000834,-0.00012348,0.0 0014332,-0.00012117,0.00017909,-0.00046679,-0.00028947,-0.00021520,-0. 00020807,0.00028543,0.00062726,-0.07154576,-0.04033311,0.07088821,-0.0 0001297,0.00000103,0.00012900,0.00023184,-0.00005417,0.00007533,-0.000 10972,0.00016788,-0.00006278,0.07415698,0.00045975,0.00003435,0.000926 95,0.00000691,-0.00001716,0.00009099,0.00025646,-0.00008566,-0.0000094 0,-0.00030220,0.00010577,0.00000265,0.00024545,0.00047566,0.00106071,- 0.04042283,-0.10576958,0.10697653,-0.00001310,-0.00000514,-0.00008460, -0.00003330,-0.00057080,-0.00020361,-0.00020514,0.00015450,0.00016910, 0.04552400,0.11253019,0.00034948,0.00011306,0.00148010,0.00003062,-0.0 0001878,-0.00000789,0.00022181,-0.00023417,0.00017387,-0.00084801,-0.0 0021479,0.00006835,0.00002046,0.00034224,0.00148105,0.07453460,0.11224 596,-0.23526928,-0.00002793,0.00002231,-0.00001182,0.00008644,-0.00085 514,0.00005456,-0.00029363,0.00012043,0.00018678,-0.07758846,-0.117033 12,0.24944925,0.00047880,-0.00050226,-0.00091217,0.00015927,0.00003021 ,0.00008816,-0.00012053,0.00009482,0.00017464,0.00014847,0.00006152,0. 00006476,0.00052242,0.00013483,0.00019917,-0.32465089,-0.00236575,0.00 533628,0.00028236,-0.00035431,-0.00005972,-0.00001321,0.00003127,-0.00 000279,0.00011079,0.00007228,-0.00006077,-0.00725036,0.00062584,-0.000 84412,0.34573920,-0.00035791,-0.00155136,-0.00309174,-0.00011665,0.000 07788,-0.00012339,-0.00107707,0.00044744,0.00009194,0.00045262,0.00005 102,0.00004711,0.00057860,0.00048003,0.00092058,-0.00564826,-0.0439271 7,0.00115826,0.00022411,-0.00056369,-0.00037591,-0.00011205,-0.0000370 4,-0.00006561,0.00019057,0.00025528,-0.00004242,-0.01468064,-0.0007249 6,-0.00116967,0.00363461,0.04446439,-0.00060885,-0.00318883,-0.0051001 7,0.00047141,0.00008072,-0.00000833,-0.00187395,0.00004149,0.00059883, 0.00009816,-0.00015482,0.00003170,0.00108428,0.00099849,0.00089077,-0. 00020999,0.00112119,-0.04299332,0.00026861,-0.00063388,0.00001468,0.00 006430,0.00004136,0.00002045,0.00002748,0.00039119,-0.00013796,0.02711 287,-0.00058308,0.00191291,-0.00386521,0.00074987,0.04543139,0.0002806 4,0.00049204,0.00081312,-0.00045772,-0.00002534,-0.00032249,0.00015823 ,0.00021029,-0.00002194,-0.00000774,-0.00010670,-0.00006127,-0.0011389 2,-0.00091528,-0.00267452,-0.07605071,0.08779611,0.00130781,0.00011084 ,-0.00011982,-0.00015139,-0.00011007,0.00035716,0.00002998,0.00071700, -0.00080691,0.00000864,0.00284545,-0.01020659,-0.00098210,-0.00816626, 0.03059716,0.00106456,0.07950225,0.00003502,0.00071905,0.00050701,-0.0 0060817,0.00014489,-0.00017325,0.00007990,0.00021433,-0.00006818,0.000 03260,-0.00004285,-0.00002707,-0.00106453,-0.00000142,-0.00183924,0.09 116949,-0.29247884,-0.00054384,0.00001640,0.00011211,0.00004042,-0.000 03002,0.00030516,0.00008237,0.00039742,-0.00034937,0.00017161,0.004644 49,-0.01144706,-0.00151596,-0.00135161,0.00281659,0.00047139,-0.096594 89,0.31078683,0.00056647,0.00135187,0.00088689,-0.00068566,0.00003973, 0.00003903,0.00035095,0.00016494,-0.00014403,0.00001759,0.00007612,0.0 0002190,-0.00287990,-0.00159260,-0.00503305,0.00328490,-0.00567875,-0. 04306799,-0.00009286,0.00047396,0.00000508,-0.00017683,0.00003434,0.00 003719,0.00070337,-0.00173640,0.00055741,-0.01004178,0.02519917,0.0025 2791,0.00020962,0.00053165,-0.00087809,-0.00020350,0.00296049,0.045419 28,-0.00204969,-0.01012210,0.01755840,0.00137820,0.00022410,-0.0000336 3,0.00139385,-0.00008037,-0.00021515,-0.00504454,0.00073134,-0.0012652 3,0.00497821,0.00324459,-0.00563549,0.00496709,0.00323312,-0.00561121, 0.00078193,-0.00148722,-0.00000220,-0.00003318,0.00238572,0.00096716,- 0.00014074,0.00093073,0.00009129,-0.00003216,-0.00202929,-0.00157326,0 .00077939,0.00075118,0.00128649,-0.00014068,-0.00054556,-0.00076108,0. 53656437,0.00047835,0.00245575,0.00063855,-0.00122697,0.00030849,0.000 02000,0.00149158,0.00017398,-0.00000684,0.00053970,0.00110964,0.000502 13,-0.00706185,-0.00491548,0.01671040,0.00294718,0.00727342,-0.0078154 5,-0.00001111,0.00093770,-0.00001496,0.00256191,-0.00383041,-0.0011371 1,-0.00066046,0.00169713,-0.00016745,-0.00202726,-0.00147379,-0.002198 50,-0.00022119,-0.00006390,-0.00034475,0.00042302,0.00082639,0.0010662 5,-0.02446771,0.51579411,-0.00083415,0.00062445,0.00174249,-0.00100592 ,-0.00008270,0.00016550,0.00056597,0.00010172,0.00029703,-0.00094367,0 .00050306,0.00052880,0.00069269,-0.00074495,0.00210475,0.00646019,0.00 964992,-0.01008180,0.00025954,-0.00092390,0.00014464,0.00085439,-0.000 82947,0.00045742,-0.00010622,0.00055833,0.00030608,-0.00178961,-0.0025 0280,-0.00189996,0.00013997,0.00056686,0.00114404,0.00051859,0.0003396 0,0.00118259,0.04243956,0.06416117,0.44150375,-0.00033878,-0.00120835, 0.00185744,0.00036759,-0.00001449,-0.00016620,-0.00003911,0.00003378,- 0.00000851,-0.00054930,-0.00013103,-0.00012050,0.00110295,0.00073164,- 0.00103687,0.00015694,-0.00001741,-0.00054493,0.00009807,-0.00025293,- 0.00007501,-0.00017736,0.00024712,-0.00008760,-0.00003743,-0.00048268, 0.00007584,-0.00006246,0.00008223,-0.00014682,0.00003392,0.00001316,0. 00004839,-0.00006779,0.00008392,0.00006687,-0.13002929,0.09798370,0.08 698056,0.13609142,-0.00045531,-0.00184191,0.00210312,0.00031649,0.0000 3720,0.00000419,-0.00012263,-0.00003540,-0.00002150,-0.00090902,-0.000 09879,-0.00022126,0.00034284,0.00086466,-0.00064333,-0.00028675,-0.001 41967,0.00124121,0.00017973,-0.00003432,0.00018241,-0.00010091,0.00022 932,-0.00005491,-0.00025864,-0.00027618,0.00001421,0.00039595,0.000388 09,0.00043761,0.00008808,0.00002366,0.00010963,-0.00016119,-0.00004321 ,-0.00010049,0.09522595,-0.14969628,-0.09665010,-0.10392867,0.16250451 ,-0.00005625,0.00157987,-0.00159788,-0.00026672,-0.00012021,-0.0000108 1,0.00016395,0.00003162,0.00002345,0.00067528,-0.00005852,0.00025207,- 0.00080554,-0.00131087,0.00291354,0.00107776,0.00259039,-0.00252863,-0 .00038079,0.00061359,-0.00033048,0.00012628,-0.00064513,0.00004397,-0. 00000804,0.00067284,0.00001288,-0.00065691,-0.00052042,-0.00072025,-0. 00007433,-0.00008176,-0.00010840,0.00011558,0.00016922,0.00050483,0.08 865513,-0.10132500,-0.13192863,-0.09384429,0.10349473,0.13930773,0.000 51431,0.00010002,-0.00017764,0.00000358,0.00013707,0.00020572,0.000005 82,-0.00024503,-0.00001976,0.00011445,0.00001221,-0.00002163,-0.001046 04,-0.00075769,0.00129985,-0.00104258,-0.00073766,0.00129781,-0.000020 36,0.00016199,0.00006553,0.00017878,-0.00061785,-0.00017290,-0.0000080 8,-0.00010574,-0.00001791,0.00017747,0.00045749,0.00044513,-0.00002014 ,-0.00013785,-0.00010720,-0.00000728,0.00006875,0.00008311,-0.21665480 ,0.06819110,-0.11781979,-0.01225470,0.00364361,-0.00994118,0.23373983, 0.00050469,0.00146496,-0.00123386,-0.00029900,0.00005833,0.00001254,-0 .00047724,-0.00031813,0.00007791,0.00037088,-0.00007436,-0.00011168,-0 .00146587,-0.00112215,0.00252916,-0.00053213,-0.00016710,-0.00002386,- 0.00016356,0.00043295,-0.00014337,0.00014871,-0.00084400,-0.00021098,0 .00004620,-0.00006783,-0.00001967,0.00017617,0.00016182,0.00002629,0.0 0010020,-0.00009270,0.00001542,-0.00000095,0.00006615,0.00008623,0.071 00783,-0.07053973,0.04681306,0.01455546,-0.00556727,0.01172930,-0.0731 1893,0.07276374,-0.00087191,-0.00122810,0.00288823,0.00075632,-0.00013 226,-0.00038651,0.00061840,0.00022356,0.00000949,-0.00064333,-0.000112 07,0.00005360,0.00146538,0.00052993,-0.00162219,0.00200015,0.00196769, -0.00256899,-0.00002077,-0.00028991,-0.00001885,-0.00028977,0.00061086 ,0.00027013,-0.00002612,0.00016550,0.00002678,-0.00027155,-0.00079384, -0.00073557,0.00013135,0.00016142,0.00050756,-0.00005466,-0.00009807,- 0.00010832,-0.12272336,0.04684113,-0.12440387,0.01531080,-0.00558383,0 .01211961,0.12634480,-0.05090233,0.13128583,-0.00033805,-0.00100398,0. 00197833,-0.00003750,-0.00000947,-0.00003556,0.00036760,0.00015111,-0. 00007108,-0.00054944,0.00016877,0.00005214,0.00015680,0.00047914,-0.00 025699,0.00110327,0.00053186,-0.00115550,0.00003372,-0.00004840,0.0000 1300,-0.00006349,0.00008561,-0.00014474,-0.00006739,-0.00009993,-0.000 03931,-0.00017652,-0.00004822,-0.00025817,0.00009922,0.00019159,0.0001 9410,-0.00003979,0.00017359,0.00045739,-0.13057752,-0.12456924,-0.0413 2325,0.01190720,0.01556936,0.00397021,-0.01229350,-0.02051187,-0.00491 769,0.13667337,0.00027779,-0.00006258,0.00054866,-0.00008142,0.0000130 7,0.00000413,0.00007290,-0.00004945,-0.00007043,-0.00012919,0.00004326 ,-0.00014067,-0.00078595,-0.00058765,0.00210613,0.00052060,0.00154883, -0.00169994,0.00002030,-0.00006333,-0.00003155,0.00037061,-0.00047729, -0.00001774,-0.00001944,0.00039700,-0.00008578,-0.00005795,-0.00021421 ,-0.00038777,0.00024598,0.00009008,0.00056485,0.00013314,0.00023257,0. 00035625,-0.12464637,-0.22170834,-0.05919862,-0.01128373,-0.01371822,- 0.00361527,0.00682677,0.01037613,0.00252537,0.13351713,0.23432871,0.00 036747,0.00108074,-0.00339054,0.00018597,-0.00004947,-0.00002441,-0.00 040831,0.00005404,0.00007542,0.00112975,-0.00030343,0.00011153,0.00078 098,0.00075370,-0.00334794,-0.00069348,-0.00103596,0.00220288,-0.00011 378,0.00016185,-0.00002122,-0.00067000,0.00093521,0.00014426,0.0001973 1,-0.00035467,0.00006479,0.00015046,0.00020195,0.00048566,-0.00035158, 0.00011308,-0.00046571,0.00021916,-0.00028683,-0.00051578,-0.03809229, -0.05453124,-0.05936139,-0.01153101,-0.01335660,-0.00389023,-0.0081517 1,-0.01475167,-0.00378520,0.04302316,0.06148273,0.06687465,-0.16144114 ,-0.00140223,0.00236455,-0.01116896,-0.00085289,0.00018261,-0.01122187 ,0.00024747,0.00084340,-0.01007676,0.00017436,-0.00030337,-0.07180302, 0.03278473,-0.00027506,-0.07183061,-0.01621014,-0.02848348,-0.00815418 ,0.02894662,-0.00002474,0.00205718,-0.00872692,-0.00138572,0.00257055, -0.00962899,0.00154104,0.00207623,0.00560252,0.00687394,-0.00813248,-0 .01450318,-0.02505546,0.00257254,0.00349320,0.00910134,-0.06614044,-0. 01437074,0.02491115,-0.00620187,-0.00953888,0.01124984,0.00861324,0.00 965940,-0.01680805,-0.00619798,-0.00498117,0.01395789,0.41447958,-0.00 100047,-0.05998834,-0.00025535,0.02776815,0.00243174,-0.00057990,-0.01 418895,-0.00102043,0.00215409,-0.01392812,-0.00109877,-0.00141378,0.03 238751,-0.14969026,0.00000981,-0.01622516,-0.08259045,-0.03955142,0.00 032357,-0.00070174,0.00001800,0.00498170,-0.01386558,-0.00113668,0.005 21583,-0.01423047,0.00117957,0.00597786,0.00645798,0.01032002,-0.00032 454,-0.00174557,0.00031976,-0.01107124,-0.01186133,-0.02323277,-0.0143 5595,-0.07834870,0.03761438,0.00358828,0.00868381,-0.01320438,-0.00387 826,-0.00653081,0.00611497,-0.00457704,-0.01014859,0.01988657,-0.00069 317,0.41424750,0.00167882,-0.00025896,-0.05970982,0.00026814,0.0001599 9,-0.00190164,-0.02386727,0.00140237,0.00151571,0.02418917,-0.00141793 ,0.00054308,-0.00002571,-0.00062360,-0.05966266,-0.02804551,-0.0389018 0,-0.12671904,0.00017425,-0.00026672,-0.00194929,-0.00979437,0.0220822 2,0.00112322,0.00977387,-0.02186930,0.00092662,-0.00922108,-0.01289718 ,-0.01917567,-0.00017327,0.00060975,-0.00086037,0.00039440,-0.00018968 ,-0.00143484,0.02491487,0.03760165,-0.12190145,0.00322183,0.00904492,- 0.01406277,0.00668776,0.00610752,-0.01353173,-0.00148604,-0.00234035,0 .00484323,0.00131013,0.00175712,0.41195743\\0.00007396,0.00000584,-0.0 0001099,0.00000715,0.00000648,0.00000123,0.00000795,-0.00000457,-0.000 00557,0.00000359,-0.00000372,0.00000421,-0.00001900,0.00007027,-0.0000 0970,-0.00001903,-0.00002896,-0.00006586,0.00000406,0.00001055,0.00000 051,-0.00000240,0.00000251,0.00000365,-0.00000622,0.00000568,-0.000005 93,-0.00000487,-0.00000428,0.00000016,0.00000322,-0.00000641,-0.000007 20,-0.00000638,0.00000255,-0.00000827,0.00002989,0.00004887,-0.0000820 2,0.00000084,-0.00001186,0.00001156,-0.00001189,-0.00000842,0.00000986 ,-0.00000394,-0.00000084,0.00001685,-0.00005693,-0.00008370,0.00014750 \\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 17 minutes 45.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 23:10:01 2013.