Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4116. 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 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_PCH34_F REQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- PCH34 Frequency --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.00735 1.18045 0.94442 H -0.76325 1.11162 2.00794 H -0.81001 2.19888 0.59906 H -2.06897 0.9576 0.80767 C -0.4175 0.12292 -1.76371 H -0.21874 1.13581 -2.1242 H 0.18512 -0.58457 -2.33966 H -1.47594 -0.10684 -1.91312 C 1.76031 0.38325 0.23373 H 2.01988 0.31168 1.2934 H 2.37393 -0.32334 -0.33161 H 1.97083 1.3973 -0.11667 C -0.33547 -1.68662 0.58557 H -1.39361 -1.92526 0.44849 H 0.26714 -2.4038 0.02172 H -0.08652 -1.76921 1.64699 P 0.00001 0.00001 0. 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 -1.007348 1.180453 0.944419 2 1 0 -0.763247 1.111620 2.007941 3 1 0 -0.810012 2.198877 0.599062 4 1 0 -2.068968 0.957600 0.807666 5 6 0 -0.417500 0.122916 -1.763713 6 1 0 -0.218741 1.135807 -2.124198 7 1 0 0.185119 -0.584573 -2.339663 8 1 0 -1.475940 -0.106837 -1.913124 9 6 0 1.760307 0.383246 0.233734 10 1 0 2.019878 0.311683 1.293404 11 1 0 2.373929 -0.323339 -0.331605 12 1 0 1.970831 1.397302 -0.116665 13 6 0 -0.335469 -1.686622 0.585566 14 1 0 -1.393612 -1.925258 0.448487 15 1 0 0.267143 -2.403797 0.021719 16 1 0 -0.086519 -1.769210 1.646987 17 15 0 0.000013 0.000012 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093345 0.000000 3 H 1.093344 1.780240 0.000000 4 H 1.093344 1.780250 1.780240 0.000000 5 C 2.966527 3.914390 3.169603 3.167970 0.000000 6 H 3.168644 4.167930 2.982594 3.471444 1.093345 7 H 3.914395 4.762156 4.168211 4.167120 1.093347 8 H 3.168950 4.167412 3.474314 2.981175 1.093346 9 C 2.966568 3.169647 3.168047 3.914413 2.966548 10 H 3.168698 2.982658 3.471583 4.167951 3.914385 11 H 3.914417 4.168268 4.167157 4.762150 3.168936 12 H 3.168986 3.474298 2.981254 4.167457 3.168746 13 C 2.966533 3.168012 3.914393 3.169583 2.966525 14 H 3.168689 3.471582 4.167943 2.982614 3.168855 15 H 3.914403 4.167126 4.762163 4.168227 3.168719 16 H 3.168918 2.981179 4.167410 3.474199 3.914405 17 P 1.816632 2.418693 2.418683 2.418675 1.816616 6 7 8 9 10 6 H 0.000000 7 H 1.780235 0.000000 8 H 1.780243 1.780248 0.000000 9 C 3.169041 3.168637 3.914393 0.000000 10 H 4.167805 4.167588 4.762113 1.093343 0.000000 11 H 3.473389 2.981850 4.167681 1.093345 1.780241 12 H 2.982079 3.472509 4.167725 1.093348 1.780244 13 C 3.914403 3.168989 3.168572 2.966550 3.168898 14 H 4.167631 3.473271 2.981718 3.914398 4.167698 15 H 4.167714 2.982018 3.472460 3.168927 3.473197 16 H 4.762189 4.167797 4.167537 3.168772 2.981953 17 P 2.418696 2.418680 2.418654 1.816628 2.418656 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168688 3.914427 0.000000 14 H 4.167620 4.762172 1.093346 0.000000 15 H 2.981894 4.167740 1.093346 1.780235 0.000000 16 H 3.472632 4.167728 1.093349 1.780237 1.780245 17 P 2.418676 2.418709 1.816638 2.418677 2.418704 16 17 16 H 0.000000 17 P 2.418721 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 1.012703 1.156362 -0.968197 2 1 0 0.766911 1.068349 -2.029913 3 1 0 0.821436 2.182352 -0.642369 4 1 0 2.073240 0.930294 -0.828358 5 6 0 0.420352 0.154651 1.760536 6 1 0 0.227650 1.175409 2.101597 7 1 0 -0.185465 -0.538214 2.350733 8 1 0 1.477687 -0.078054 1.913166 9 6 0 -1.758445 0.388440 -0.239114 10 1 0 -2.019717 0.297858 -1.296909 11 1 0 -2.375272 -0.303665 0.340470 12 1 0 -1.962917 1.410233 0.091855 13 6 0 0.325400 -1.699462 -0.553231 14 1 0 1.382374 -1.941285 -0.412758 15 1 0 -0.280478 -2.402245 0.025053 16 1 0 0.074686 -1.801160 -1.612576 17 15 0 -0.000013 0.000012 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081129 3.3080716 3.3080643 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 262.6465956491 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827007843 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.10538771D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.26D+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 3.24D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 2.00D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.13D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.15D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.47D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 60.53 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 -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60221 -0.60221 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53928 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10150 -0.05115 Alpha virt. eigenvalues -- -0.04130 -0.04129 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19718 0.19718 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43581 0.43581 0.43582 Alpha virt. eigenvalues -- 0.46746 0.46746 0.46746 0.47403 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57684 0.57684 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71608 0.71608 0.71609 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81600 0.81601 0.81601 1.09557 Alpha virt. eigenvalues -- 1.09558 1.09559 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23851 1.30713 1.30714 1.50563 1.50564 Alpha virt. eigenvalues -- 1.50566 1.75090 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85334 1.87435 1.87435 1.88011 1.88011 Alpha virt. eigenvalues -- 1.88012 1.93271 1.93271 1.93271 1.96514 Alpha virt. eigenvalues -- 1.96515 1.96515 2.14668 2.14668 2.14668 Alpha virt. eigenvalues -- 2.19082 2.19082 2.19083 2.19383 2.19383 Alpha virt. eigenvalues -- 2.41976 2.47520 2.47520 2.47521 2.61125 Alpha virt. eigenvalues -- 2.61125 2.65355 2.65356 2.65356 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95806 3.00634 3.00634 Alpha virt. eigenvalues -- 3.00634 3.22454 3.22454 3.22454 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25157 3.25157 3.25157 3.34964 Alpha virt. eigenvalues -- 4.26246 4.27334 4.27334 4.27334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135794 0.377501 0.377501 0.377500 -0.032238 -0.001791 2 H 0.377501 0.484072 -0.016371 -0.016370 0.001666 0.000006 3 H 0.377501 -0.016371 0.484074 -0.016371 -0.001788 0.000783 4 H 0.377500 -0.016370 -0.016371 0.484074 -0.001797 -0.000138 5 C -0.032238 0.001666 -0.001788 -0.001797 5.135803 0.377502 6 H -0.001791 0.000006 0.000783 -0.000138 0.377502 0.484073 7 H 0.001666 -0.000029 0.000005 0.000006 0.377501 -0.016371 8 H -0.001793 0.000006 -0.000137 0.000786 0.377499 -0.016371 9 C -0.032236 -0.001787 -0.001796 0.001666 -0.032239 -0.001791 10 H -0.001791 0.000782 -0.000138 0.000006 0.001666 0.000006 11 H 0.001666 0.000005 0.000006 -0.000029 -0.001792 -0.000137 12 H -0.001793 -0.000137 0.000786 0.000006 -0.001792 0.000784 13 C -0.032239 -0.001796 0.001666 -0.001788 -0.032238 0.001666 14 H -0.001791 -0.000138 0.000006 0.000783 -0.001792 0.000006 15 H 0.001666 0.000006 -0.000029 0.000005 -0.001791 0.000006 16 H -0.001793 0.000786 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345259 -0.021421 -0.021422 -0.021421 0.345249 -0.021422 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032236 -0.001791 0.001666 -0.001793 2 H -0.000029 0.000006 -0.001787 0.000782 0.000005 -0.000137 3 H 0.000005 -0.000137 -0.001796 -0.000138 0.000006 0.000786 4 H 0.000006 0.000786 0.001666 0.000006 -0.000029 0.000006 5 C 0.377501 0.377499 -0.032239 0.001666 -0.001792 -0.001792 6 H -0.016371 -0.016371 -0.001791 0.000006 -0.000137 0.000784 7 H 0.484073 -0.016370 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016370 0.484078 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135798 0.377502 0.377500 0.377500 10 H 0.000006 -0.000029 0.377502 0.484077 -0.016370 -0.016371 11 H 0.000784 0.000006 0.377500 -0.016370 0.484072 -0.016371 12 H -0.000137 0.000006 0.377500 -0.016371 -0.016371 0.484073 13 C -0.001792 -0.001793 -0.032239 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021421 -0.021420 0.345250 -0.021423 -0.021419 -0.021420 13 14 15 16 17 1 C -0.032239 -0.001791 0.001666 -0.001793 0.345259 2 H -0.001796 -0.000138 0.000006 0.000786 -0.021421 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021422 4 H -0.001788 0.000783 0.000005 -0.000137 -0.021421 5 C -0.032238 -0.001792 -0.001791 0.001666 0.345249 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021422 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021421 8 H -0.001793 0.000784 -0.000137 0.000006 -0.021420 9 C -0.032239 0.001666 -0.001792 -0.001792 0.345250 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021423 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021419 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021420 13 C 5.135817 0.377499 0.377499 0.377500 0.345256 14 H 0.377499 0.484075 -0.016371 -0.016371 -0.021422 15 H 0.377499 -0.016371 0.484072 -0.016370 -0.021420 16 H 0.377500 -0.016371 -0.016370 0.484069 -0.021419 17 P 0.345256 -0.021422 -0.021420 -0.021419 13.150311 Mulliken charges: 1 1 C -0.511087 2 H 0.193220 3 H 0.193220 4 H 0.193220 5 C -0.511085 6 H 0.193221 7 H 0.193219 8 H 0.193215 9 C -0.511084 10 H 0.193218 11 H 0.193219 12 H 0.193218 13 C -0.511101 14 H 0.193221 15 H 0.193222 16 H 0.193220 17 P 0.725724 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068573 5 C 0.068569 9 C 0.068572 13 C 0.068562 17 P 0.725724 APT charges: 1 1 C -0.269520 2 H 0.068802 3 H 0.068795 4 H 0.068796 5 C -0.269525 6 H 0.068812 7 H 0.068795 8 H 0.068788 9 C -0.269518 10 H 0.068803 11 H 0.068796 12 H 0.068801 13 C -0.269525 14 H 0.068800 15 H 0.068796 16 H 0.068797 17 P 1.252508 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063128 5 C -0.063131 9 C -0.063118 13 C -0.063131 17 P 1.252508 Electronic spatial extent (au): = 603.2576 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2617 YY= -31.2617 ZZ= -31.2618 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8526 YYY= -1.4241 ZZZ= 1.8843 XYY= 0.8787 XXY= 0.9661 XXZ= -0.6366 XZZ= 0.9735 YZZ= 0.4581 YYZ= -1.2477 XYZ= -0.2380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.6825 YYYY= -233.9026 ZZZZ= -232.8487 XXXY= -2.3388 XXXZ= 1.0012 YYYX= -0.3315 YYYZ= 2.9574 ZZZX= 3.2794 ZZZY= 0.1952 XXYY= -80.9943 XXZZ= -82.0477 YYZZ= -80.8197 XXYZ= -3.1515 YYXZ= -4.2817 ZZXY= 2.6702 N-N= 2.626465956491D+02 E-N=-1.693508999221D+03 KE= 4.978519184231D+02 Exact polarizability: 60.534 0.000 60.533 0.000 0.000 60.534 Approx polarizability: 83.309 0.000 83.309 0.000 0.000 83.308 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 --- -15.5050 -0.0033 -0.0028 0.0016 10.0431 10.8609 Low frequencies --- 156.5410 192.1020 192.6401 Diagonal vibrational polarizability: 3.5377318 3.5371335 3.5371977 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 -- 156.5367 192.1012 192.6391 Red. masses -- 1.0078 1.0256 1.0256 Frc consts -- 0.0146 0.0223 0.0224 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 2 1 -0.21 0.21 0.03 0.30 -0.28 -0.04 0.18 -0.21 -0.04 3 1 0.22 -0.02 0.20 -0.32 0.04 -0.27 -0.18 0.01 -0.20 4 1 -0.01 -0.18 -0.23 0.01 0.28 0.34 0.01 0.14 0.18 5 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 0.01 0.00 6 1 -0.27 -0.07 0.07 0.03 -0.02 0.02 -0.29 -0.08 0.07 7 1 0.20 -0.20 -0.03 0.00 -0.02 -0.01 0.25 -0.22 -0.03 8 1 0.07 0.27 -0.04 0.00 -0.05 -0.01 0.09 0.32 -0.06 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 10 1 -0.07 -0.28 0.04 -0.10 -0.36 0.07 0.06 0.31 -0.03 11 1 0.01 0.18 0.23 0.01 0.25 0.32 -0.01 -0.17 -0.22 12 1 0.06 0.10 -0.27 0.09 0.14 -0.34 -0.04 -0.09 0.30 13 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 -0.01 0.01 14 1 -0.06 -0.10 0.26 -0.02 -0.02 0.01 -0.07 -0.10 0.24 15 1 -0.21 0.02 -0.19 -0.04 0.00 -0.06 -0.21 0.03 -0.16 16 1 0.26 0.07 -0.07 0.03 0.04 -0.03 0.21 0.06 -0.05 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 192.7773 221.0945 221.2883 Red. masses -- 1.0256 2.3355 2.3355 Frc consts -- 0.0225 0.0673 0.0674 IR Inten -- 0.0001 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.07 0.13 0.09 0.13 -0.01 0.12 2 1 -0.04 0.01 -0.01 -0.05 0.24 0.07 0.26 0.07 0.08 3 1 -0.02 0.01 0.00 -0.19 0.07 0.21 0.17 -0.02 0.16 4 1 -0.02 0.02 -0.03 -0.05 0.24 0.08 0.09 -0.10 0.25 5 6 0.01 0.01 0.00 0.16 -0.05 -0.03 0.04 0.17 -0.02 6 1 0.37 0.10 -0.10 0.25 -0.06 0.04 0.03 0.22 -0.18 7 1 -0.24 0.27 0.05 0.25 -0.06 0.03 0.09 0.24 0.11 8 1 -0.07 -0.36 0.04 0.19 -0.08 -0.22 0.06 0.23 -0.03 9 6 -0.01 -0.02 0.02 0.02 -0.03 -0.17 -0.04 -0.17 0.02 10 1 0.00 0.04 0.01 0.19 -0.07 -0.21 -0.05 -0.23 0.03 11 1 0.01 -0.06 -0.02 -0.06 -0.02 -0.25 0.09 -0.27 0.04 12 1 -0.03 -0.04 0.07 -0.06 -0.02 -0.25 -0.20 -0.20 0.01 13 6 0.01 0.00 0.00 -0.11 -0.06 0.12 -0.13 0.01 -0.12 14 1 -0.07 -0.13 0.40 -0.14 -0.16 0.15 -0.15 -0.13 -0.20 15 1 -0.30 0.03 -0.29 -0.19 0.08 0.21 -0.19 0.02 -0.17 16 1 0.42 0.11 -0.11 -0.14 -0.16 0.14 -0.20 0.16 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 268.8396 268.9944 269.5329 Red. masses -- 2.4722 2.4725 2.4739 Frc consts -- 0.1053 0.1054 0.1059 IR Inten -- 1.7634 1.7675 1.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.10 -0.13 0.05 -0.07 -0.08 -0.08 0.09 2 1 -0.10 -0.32 -0.06 -0.31 -0.02 -0.02 -0.06 -0.05 0.08 3 1 0.16 -0.02 -0.31 -0.27 0.03 -0.07 -0.09 -0.09 0.11 4 1 -0.01 -0.22 -0.16 -0.06 0.25 -0.26 -0.08 -0.06 0.09 5 6 0.08 -0.07 0.10 -0.08 0.06 0.10 0.10 0.11 0.00 6 1 0.15 -0.11 0.26 -0.19 0.09 -0.03 0.13 0.18 -0.16 7 1 0.10 -0.14 0.05 -0.17 0.10 0.06 0.22 0.21 0.24 8 1 0.08 -0.14 -0.03 -0.10 0.12 0.32 0.13 0.18 -0.13 9 6 -0.03 -0.08 -0.12 0.14 -0.01 -0.03 -0.01 0.13 -0.08 10 1 0.20 -0.19 -0.17 0.23 -0.01 -0.05 0.12 0.19 -0.12 11 1 -0.04 -0.14 -0.21 0.06 0.03 -0.08 -0.23 0.26 -0.16 12 1 -0.25 -0.09 -0.23 0.15 0.01 -0.07 0.17 0.18 -0.12 13 6 -0.02 0.14 -0.04 -0.10 -0.04 -0.10 0.10 -0.01 -0.11 14 1 -0.01 0.13 -0.10 -0.14 -0.25 -0.22 0.15 0.15 -0.13 15 1 0.01 0.05 -0.13 -0.20 0.00 -0.15 0.21 -0.21 -0.24 16 1 -0.04 0.28 -0.05 -0.22 0.16 -0.09 0.15 0.13 -0.13 17 15 -0.02 0.08 0.10 0.11 -0.04 0.06 -0.07 -0.09 0.06 10 11 12 A A A Frequencies -- 614.0151 754.1137 754.3106 Red. masses -- 3.9126 3.5839 3.5816 Frc consts -- 0.8691 1.2008 1.2007 IR Inten -- 0.0000 4.2160 4.2092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.16 0.14 -0.05 0.01 -0.01 0.02 -0.01 -0.06 2 1 -0.14 -0.16 0.14 0.15 0.05 -0.06 0.14 0.22 -0.10 3 1 -0.14 -0.16 0.13 0.14 0.05 -0.02 -0.11 -0.11 0.17 4 1 -0.14 -0.16 0.13 -0.12 -0.21 0.18 0.03 0.09 0.04 5 6 -0.06 -0.02 -0.25 0.00 0.04 0.17 0.06 -0.01 0.24 6 1 -0.06 -0.03 -0.24 0.14 0.01 0.34 0.01 0.04 0.06 7 1 -0.05 -0.02 -0.24 0.11 -0.03 0.20 0.06 0.08 0.34 8 1 -0.06 -0.02 -0.24 0.02 -0.04 -0.06 0.08 0.08 0.32 9 6 0.25 -0.05 0.03 0.30 -0.05 0.03 -0.01 -0.03 -0.04 10 1 0.24 -0.05 0.04 0.23 -0.07 0.05 -0.23 0.11 0.00 11 1 0.24 -0.05 0.03 0.39 -0.10 0.07 -0.03 0.07 0.06 12 1 0.24 -0.06 0.03 0.26 -0.08 0.06 0.25 -0.02 0.09 13 6 -0.05 0.24 0.08 -0.01 -0.13 -0.07 -0.06 0.27 0.06 14 1 -0.05 0.23 0.07 0.02 0.09 0.07 -0.06 0.34 0.15 15 1 -0.04 0.23 0.07 0.10 -0.17 0.00 -0.04 0.32 0.14 16 1 -0.04 0.23 0.08 0.12 -0.32 -0.08 -0.01 0.13 0.07 17 15 0.00 0.00 0.00 -0.14 0.08 -0.07 -0.01 -0.13 -0.12 13 14 15 A A A Frequencies -- 754.5549 821.0274 821.9898 Red. masses -- 3.5844 1.1708 1.1709 Frc consts -- 1.2024 0.4650 0.4661 IR Inten -- 4.2265 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.21 -0.17 0.00 0.00 0.00 0.01 -0.05 -0.05 2 1 0.18 0.19 -0.17 0.01 0.01 -0.01 0.14 0.32 -0.11 3 1 0.20 0.23 -0.19 -0.01 -0.01 0.01 -0.23 -0.21 0.31 4 1 0.18 0.20 -0.18 0.00 0.01 0.01 0.04 0.17 0.09 5 6 -0.06 -0.04 -0.11 0.05 -0.05 -0.01 0.02 0.05 -0.01 6 1 0.01 0.02 -0.26 -0.19 0.02 -0.33 -0.01 -0.06 0.29 7 1 0.07 0.04 0.12 -0.12 0.11 0.00 -0.09 -0.12 -0.32 8 1 -0.02 0.04 -0.29 0.03 0.13 0.37 -0.03 -0.12 0.09 9 6 0.10 -0.06 0.05 0.00 0.04 0.06 0.00 0.02 0.01 10 1 0.29 0.00 0.00 0.35 -0.18 -0.02 0.06 -0.07 0.00 11 1 -0.13 0.06 -0.06 0.00 -0.11 -0.13 0.08 -0.07 -0.02 12 1 0.24 0.00 -0.03 -0.36 0.04 -0.16 -0.16 0.00 -0.03 13 6 -0.05 0.05 0.06 -0.05 0.00 -0.05 -0.04 -0.03 0.05 14 1 0.00 0.23 0.00 -0.01 0.33 0.21 0.04 0.20 -0.09 15 1 0.07 -0.17 -0.10 0.13 -0.03 0.10 0.12 -0.37 -0.21 16 1 0.02 0.23 0.02 0.17 -0.33 -0.06 0.06 0.30 0.00 17 15 -0.10 -0.10 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.0433 971.7319 971.7557 Red. masses -- 1.1709 1.3002 1.3001 Frc consts -- 0.4662 0.7234 0.7234 IR Inten -- 0.0000 0.0012 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.02 0.06 0.05 0.06 -0.02 0.05 2 1 -0.29 -0.11 0.12 -0.07 -0.24 0.08 -0.24 -0.13 0.12 3 1 -0.22 -0.06 -0.02 0.21 0.19 -0.24 -0.14 -0.02 -0.06 4 1 0.17 0.31 -0.29 -0.06 -0.17 -0.03 0.15 0.22 -0.24 5 6 -0.05 -0.02 0.01 0.08 -0.01 -0.02 0.01 0.08 -0.01 6 1 0.10 0.04 -0.08 -0.16 -0.03 -0.10 0.05 -0.04 0.35 7 1 0.15 0.04 0.27 -0.16 0.03 -0.21 -0.04 -0.12 -0.28 8 1 0.01 0.05 -0.26 0.03 0.02 0.37 -0.04 -0.14 -0.04 9 6 0.02 0.05 -0.05 0.00 -0.03 -0.08 -0.02 -0.08 0.02 10 1 -0.28 -0.08 0.04 -0.36 0.11 0.00 0.09 0.12 -0.02 11 1 0.41 -0.16 0.13 0.13 0.04 0.13 -0.32 0.15 -0.04 12 1 -0.23 -0.05 0.10 0.21 -0.05 0.14 0.30 0.01 -0.03 13 6 -0.03 -0.01 0.00 -0.06 -0.03 0.05 -0.05 0.01 -0.06 14 1 0.01 0.20 0.05 0.01 0.26 -0.02 -0.03 0.25 0.18 15 1 0.09 -0.13 -0.03 0.12 -0.33 -0.14 0.08 0.04 0.12 16 1 0.08 -0.03 -0.02 0.09 0.16 -0.01 0.13 -0.33 -0.07 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 -- 1012.8488 1012.8946 1012.9784 Red. masses -- 1.5949 1.5944 1.5941 Frc consts -- 0.9640 0.9638 0.9638 IR Inten -- 77.7105 77.6830 77.6995 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.06 0.08 -0.01 0.06 0.01 0.02 -0.02 2 1 0.05 0.29 -0.09 -0.30 -0.15 0.15 0.07 0.05 -0.04 3 1 -0.25 -0.23 0.28 -0.17 -0.01 -0.11 0.05 0.03 -0.02 4 1 0.08 0.24 0.04 0.17 0.24 -0.30 0.01 0.01 0.00 5 6 0.04 -0.07 -0.02 0.07 -0.01 0.01 0.05 0.07 -0.03 6 1 -0.15 0.01 -0.36 -0.14 -0.02 -0.07 -0.09 -0.05 0.23 7 1 -0.09 0.12 0.07 -0.12 0.06 -0.10 -0.13 -0.09 -0.40 8 1 0.05 0.14 0.22 0.03 0.04 0.34 -0.03 -0.14 0.18 9 6 0.01 -0.07 -0.06 0.03 0.00 0.05 0.03 0.07 -0.06 10 1 -0.27 0.18 -0.01 0.24 -0.06 0.00 -0.25 -0.11 0.03 11 1 -0.03 0.13 0.13 -0.04 -0.03 -0.07 0.41 -0.14 0.11 12 1 0.38 -0.05 0.14 -0.04 0.03 -0.08 -0.22 -0.04 0.12 13 6 0.02 -0.02 -0.04 0.08 -0.01 0.06 0.05 0.04 -0.07 14 1 -0.01 -0.10 0.04 0.03 -0.36 -0.21 -0.03 -0.20 0.11 15 1 -0.01 0.08 0.05 -0.16 0.07 -0.11 -0.10 0.38 0.19 16 1 -0.01 -0.17 -0.02 -0.19 0.30 0.09 -0.09 -0.26 0.00 17 15 -0.03 0.07 0.06 -0.08 0.01 -0.05 -0.04 -0.06 0.06 22 23 24 A A A Frequencies -- 1360.2889 1360.3454 1360.5837 Red. masses -- 1.2064 1.2064 1.2062 Frc consts -- 1.3152 1.3153 1.3156 IR Inten -- 21.0055 20.9802 20.9350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.06 -0.07 0.06 2 1 -0.03 -0.01 0.01 -0.05 -0.03 0.01 0.33 0.35 -0.08 3 1 -0.04 -0.01 0.00 -0.03 -0.02 0.04 0.33 0.14 -0.34 4 1 0.00 -0.03 0.02 -0.01 -0.03 0.05 0.09 0.38 -0.30 5 6 0.02 0.00 0.07 -0.02 -0.01 -0.08 0.01 0.00 0.03 6 1 -0.11 0.08 -0.26 0.12 -0.12 0.34 -0.03 0.04 -0.13 7 1 -0.15 -0.09 -0.23 0.17 0.14 0.30 -0.07 -0.05 -0.11 8 1 0.05 -0.05 -0.29 -0.06 0.08 0.36 0.03 0.00 -0.14 9 6 0.11 -0.02 0.02 0.02 -0.01 0.00 -0.03 0.00 0.00 10 1 -0.43 0.13 0.13 -0.09 0.04 0.02 0.12 -0.01 -0.03 11 1 -0.37 0.23 -0.17 -0.08 0.07 -0.02 0.10 -0.06 0.05 12 1 -0.44 -0.07 -0.13 -0.10 -0.02 -0.02 0.12 0.02 0.02 13 6 0.01 -0.03 -0.01 0.02 -0.09 -0.03 0.01 -0.05 -0.01 14 1 0.04 0.13 0.05 0.09 0.37 0.17 0.05 0.21 0.07 15 1 -0.08 0.11 0.06 -0.17 0.30 0.23 -0.10 0.16 0.13 16 1 -0.05 0.13 -0.01 -0.13 0.40 -0.04 -0.05 0.22 -0.02 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 -- 1388.0588 1453.5835 1453.7234 Red. masses -- 1.1842 1.0491 1.0491 Frc consts -- 1.3443 1.3060 1.3063 IR Inten -- 0.0007 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.03 -0.03 0.02 -0.01 0.01 0.02 0.03 2 1 -0.20 -0.20 0.05 0.23 -0.35 -0.03 0.26 0.03 -0.04 3 1 -0.19 -0.08 0.20 0.16 -0.06 0.33 -0.32 -0.02 -0.06 4 1 -0.05 -0.22 0.18 0.03 0.13 -0.19 -0.02 -0.30 -0.32 5 6 0.01 0.01 0.06 0.02 0.00 0.00 -0.02 -0.03 0.01 6 1 -0.09 0.09 -0.26 -0.19 -0.05 0.06 0.36 0.05 0.02 7 1 -0.14 -0.10 -0.23 -0.04 0.11 0.08 -0.13 -0.07 -0.16 8 1 0.05 -0.05 -0.28 0.00 -0.10 -0.08 0.07 0.38 0.04 9 6 -0.06 0.01 -0.01 -0.01 -0.03 0.02 0.00 -0.01 -0.01 10 1 0.26 -0.08 -0.08 0.01 0.42 -0.03 0.09 0.01 -0.03 11 1 0.23 -0.14 0.10 0.17 -0.09 0.12 -0.02 0.13 0.12 12 1 0.27 0.05 0.08 -0.05 0.09 -0.37 -0.09 -0.06 0.12 13 6 0.01 -0.06 -0.02 0.02 0.01 -0.01 0.02 0.01 -0.02 14 1 0.06 0.26 0.11 0.00 0.06 0.21 -0.05 -0.06 0.33 15 1 -0.12 0.21 0.16 -0.03 -0.09 -0.17 0.12 -0.13 -0.06 16 1 -0.08 0.27 -0.02 -0.29 -0.07 0.07 -0.29 0.04 0.05 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 -- 1453.7866 1461.1577 1461.1908 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3124 1.3125 IR Inten -- 0.0000 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.02 2 1 -0.03 0.01 0.00 -0.13 0.29 0.02 -0.26 0.04 0.04 3 1 0.01 0.00 -0.01 -0.20 0.05 -0.28 0.22 0.03 -0.03 4 1 0.00 0.01 0.03 -0.03 -0.17 0.09 0.01 0.21 0.30 5 6 -0.02 0.03 0.00 0.00 0.03 0.00 -0.03 0.00 0.01 6 1 0.12 0.12 -0.22 -0.10 0.05 -0.16 0.33 0.10 -0.11 7 1 0.31 -0.30 -0.04 0.26 -0.16 0.06 0.08 -0.21 -0.14 8 1 -0.09 -0.19 0.21 -0.09 -0.30 0.12 0.00 0.17 0.15 9 6 0.00 -0.02 -0.03 -0.01 -0.02 0.01 0.00 0.02 0.02 10 1 0.21 0.13 -0.09 0.01 0.33 -0.02 -0.19 -0.09 0.07 11 1 0.01 0.26 0.31 0.15 -0.07 0.10 0.00 -0.24 -0.27 12 1 -0.21 -0.11 0.15 -0.05 0.08 -0.29 0.19 0.10 -0.15 13 6 0.02 0.00 0.03 -0.01 0.01 -0.03 0.03 0.01 -0.01 14 1 0.10 0.24 -0.15 -0.09 -0.20 0.22 0.00 0.06 0.25 15 1 -0.31 0.05 -0.27 0.28 -0.08 0.18 -0.03 -0.11 -0.20 16 1 -0.11 -0.23 0.07 -0.01 0.19 -0.03 -0.34 -0.07 0.09 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 -- 1480.7167 1480.8168 1480.8712 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3448 1.3450 1.3451 IR Inten -- 25.6613 25.6110 25.6294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 -0.01 0.01 0.00 -0.02 -0.02 2 1 0.04 0.04 -0.01 -0.17 0.35 0.02 -0.30 0.02 0.05 3 1 -0.04 0.00 -0.04 -0.21 0.06 -0.34 0.29 0.04 -0.02 4 1 0.00 -0.03 -0.05 -0.04 -0.20 0.14 0.01 0.26 0.34 5 6 0.02 0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 6 1 -0.39 -0.05 -0.02 -0.15 -0.12 0.21 -0.02 -0.05 0.12 7 1 0.12 0.09 0.19 -0.24 0.27 0.07 -0.19 0.15 -0.02 8 1 -0.06 -0.38 -0.06 0.07 0.10 -0.20 0.06 0.15 -0.13 9 6 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.03 10 1 0.00 -0.38 0.03 0.00 0.15 -0.01 0.25 0.11 -0.09 11 1 -0.17 0.07 -0.13 0.09 -0.07 0.03 -0.01 0.28 0.33 12 1 0.07 -0.08 0.33 0.01 0.05 -0.15 -0.23 -0.12 0.18 13 6 0.02 0.01 -0.02 0.02 0.00 0.02 0.00 0.01 -0.02 14 1 -0.03 0.02 0.34 0.08 0.22 -0.08 -0.07 -0.14 0.21 15 1 0.05 -0.15 -0.16 -0.27 0.01 -0.28 0.20 -0.10 0.07 16 1 -0.37 -0.01 0.08 -0.16 -0.23 0.08 -0.09 0.11 0.00 17 15 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 3063.2265 3063.2422 3063.2580 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7113 5.7114 5.7114 IR Inten -- 4.8742 4.8749 4.8738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.01 0.01 -0.01 2 1 -0.06 -0.02 -0.25 0.08 0.03 0.34 0.06 0.02 0.23 3 1 -0.05 0.24 0.08 0.07 -0.33 -0.11 0.05 -0.23 -0.08 4 1 0.24 -0.05 0.03 -0.34 0.08 -0.05 -0.24 0.05 -0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 6 1 -0.03 0.16 0.05 -0.01 0.03 0.01 -0.09 0.44 0.14 7 1 -0.09 -0.11 0.09 -0.01 -0.01 0.01 -0.26 -0.30 0.25 8 1 0.15 -0.03 0.02 0.02 -0.01 0.00 0.46 -0.10 0.06 9 6 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.04 0.47 0.03 0.01 0.11 0.00 0.00 -0.01 11 1 0.27 0.31 -0.26 0.06 0.08 -0.06 0.00 0.00 0.00 12 1 0.08 -0.46 -0.15 0.02 -0.10 -0.03 0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 -0.02 -0.01 14 1 0.06 -0.01 0.01 0.43 -0.09 0.06 -0.22 0.05 -0.03 15 1 -0.04 -0.04 0.04 -0.25 -0.27 0.24 0.13 0.15 -0.12 16 1 -0.02 -0.01 -0.07 -0.10 -0.03 -0.43 0.05 0.02 0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3065.3168 3156.4937 3156.5114 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7203 6.4913 6.4914 IR Inten -- 0.0002 0.0005 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.01 -0.02 -0.04 -0.04 0.03 0.00 2 1 -0.07 -0.03 -0.28 0.10 0.03 0.40 0.01 0.01 0.06 3 1 -0.05 0.27 0.09 -0.05 0.27 0.08 0.05 -0.30 -0.10 4 1 0.28 -0.06 0.04 0.13 -0.03 0.01 0.37 -0.08 0.05 5 6 -0.01 0.00 -0.02 -0.03 -0.02 0.01 0.02 -0.04 0.00 6 1 -0.05 0.27 0.09 -0.03 0.12 0.04 -0.07 0.36 0.12 7 1 -0.16 -0.19 0.15 0.21 0.24 -0.20 0.06 0.06 -0.05 8 1 0.28 -0.06 0.04 0.24 -0.06 0.04 -0.28 0.06 -0.04 9 6 0.02 -0.01 0.00 0.00 0.04 0.03 0.01 0.02 -0.04 10 1 -0.06 -0.02 -0.28 -0.07 -0.02 -0.28 0.08 0.03 0.32 11 1 -0.16 -0.18 0.15 -0.07 -0.07 0.07 -0.22 -0.25 0.20 12 1 -0.05 0.27 0.09 0.08 -0.38 -0.12 0.01 -0.05 -0.03 13 6 0.00 0.02 0.01 0.05 0.01 0.00 0.00 -0.01 0.04 14 1 0.28 -0.06 0.04 -0.38 0.09 -0.05 -0.10 0.02 -0.01 15 1 -0.16 -0.18 0.15 -0.14 -0.16 0.14 0.16 0.18 -0.15 16 1 -0.07 -0.02 -0.28 -0.02 -0.01 -0.14 -0.09 -0.04 -0.37 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 -- 3156.9758 3156.9885 3157.0129 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4816 6.4816 6.4816 IR Inten -- 0.0007 0.0001 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.03 -0.04 -0.05 0.03 -0.01 2 1 -0.02 -0.01 -0.08 0.10 0.03 0.43 0.03 0.02 0.17 3 1 0.01 -0.04 -0.01 -0.07 0.34 0.10 0.05 -0.29 -0.10 4 1 -0.04 0.01 0.00 0.08 -0.02 0.00 0.47 -0.10 0.06 5 6 0.03 -0.04 0.00 0.04 0.04 -0.01 0.03 0.00 -0.01 6 1 -0.08 0.42 0.14 0.05 -0.20 -0.07 -0.01 0.07 0.02 7 1 0.05 0.05 -0.05 -0.26 -0.30 0.25 -0.10 -0.12 0.10 8 1 -0.35 0.07 -0.05 -0.25 0.06 -0.04 -0.25 0.06 -0.04 9 6 0.00 0.04 0.04 0.00 0.01 0.02 -0.01 -0.04 0.04 10 1 -0.08 -0.02 -0.34 -0.05 -0.02 -0.20 -0.07 -0.03 -0.25 11 1 -0.03 -0.03 0.04 0.03 0.04 -0.03 0.28 0.31 -0.26 12 1 0.08 -0.38 -0.12 0.03 -0.14 -0.04 -0.05 0.22 0.08 13 6 -0.04 0.00 -0.04 -0.03 -0.02 0.03 0.03 0.01 -0.02 14 1 0.40 -0.09 0.05 0.17 -0.04 0.03 -0.22 0.05 -0.03 15 1 -0.01 -0.01 0.00 0.23 0.27 -0.22 -0.17 -0.20 0.16 16 1 0.09 0.04 0.41 -0.06 -0.02 -0.23 0.02 0.01 0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3158.8829 3158.9009 3158.9159 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4940 6.4940 6.4941 IR Inten -- 3.7123 3.7103 3.7145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.05 0.03 -0.01 0.00 0.00 0.00 2 1 0.11 0.03 0.45 0.04 0.02 0.19 0.00 0.00 0.00 3 1 -0.07 0.37 0.11 0.05 -0.29 -0.10 0.00 0.00 0.00 4 1 0.07 -0.02 0.00 0.48 -0.10 0.06 0.02 0.00 0.00 5 6 0.00 -0.03 0.00 -0.04 0.03 0.01 -0.04 -0.04 0.01 6 1 -0.04 0.23 0.08 0.06 -0.35 -0.11 -0.05 0.20 0.07 7 1 0.08 0.09 -0.08 0.02 0.04 -0.03 0.26 0.30 -0.26 8 1 -0.08 0.01 -0.01 0.41 -0.09 0.06 0.24 -0.06 0.04 9 6 0.00 -0.03 -0.04 0.01 0.02 -0.01 -0.01 -0.04 0.03 10 1 0.10 0.03 0.42 0.01 0.01 0.04 -0.06 -0.03 -0.22 11 1 -0.01 -0.01 0.00 -0.10 -0.11 0.09 0.26 0.29 -0.25 12 1 -0.08 0.39 0.12 0.03 -0.14 -0.05 -0.05 0.21 0.08 13 6 -0.02 0.01 -0.03 -0.04 0.00 -0.02 -0.04 -0.02 0.04 14 1 0.19 -0.04 0.02 0.37 -0.08 0.05 0.23 -0.06 0.04 15 1 -0.08 -0.08 0.07 0.04 0.05 -0.05 0.26 0.31 -0.25 16 1 0.08 0.03 0.33 0.06 0.03 0.28 -0.06 -0.02 -0.22 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 -- 545.55006 545.55687 545.55808 X 0.99987 -0.01195 0.01093 Y 0.01133 0.99842 0.05510 Z -0.01157 -0.05497 0.99842 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30811 3.30807 3.30806 Zero-point vibrational energy 400862.1 (Joules/Mol) 95.80835 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.22 276.39 277.16 277.36 318.11 (Kelvin) 318.38 386.80 387.02 387.80 883.43 1085.00 1085.28 1085.63 1181.27 1182.66 1182.74 1398.10 1398.14 1457.26 1457.33 1457.45 1957.15 1957.23 1957.57 1997.10 2091.38 2091.58 2091.67 2102.28 2102.32 2130.42 2130.56 2130.64 4407.29 4407.32 4407.34 4410.30 4541.48 4541.51 4542.18 4542.20 4542.23 4544.92 4544.95 4544.97 Zero-point correction= 0.152680 (Hartree/Particle) Thermal correction to Energy= 0.161214 Thermal correction to Enthalpy= 0.162158 Thermal correction to Gibbs Free Energy= 0.121135 Sum of electronic and zero-point Energies= -500.674328 Sum of electronic and thermal Energies= -500.665794 Sum of electronic and thermal Enthalpies= -500.664850 Sum of electronic and thermal Free Energies= -500.705873 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.163 30.310 86.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.386 24.349 20.315 Vibration 1 0.620 1.895 2.591 Vibration 2 0.634 1.851 2.207 Vibration 3 0.635 1.850 2.202 Vibration 4 0.635 1.850 2.201 Vibration 5 0.648 1.809 1.950 Vibration 6 0.648 1.809 1.949 Vibration 7 0.673 1.730 1.604 Vibration 8 0.673 1.730 1.603 Vibration 9 0.674 1.729 1.599 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.191430D-55 -55.717990 -128.295413 Total V=0 0.323546D+15 14.509936 33.410362 Vib (Bot) 0.388512D-68 -68.410595 -157.521217 Vib (Bot) 1 0.129285D+01 0.111549 0.256850 Vib (Bot) 2 0.104105D+01 0.017471 0.040228 Vib (Bot) 3 0.103794D+01 0.016171 0.037234 Vib (Bot) 4 0.103714D+01 0.015837 0.036466 Vib (Bot) 5 0.894246D+00 -0.048543 -0.111774 Vib (Bot) 6 0.893390D+00 -0.048959 -0.112732 Vib (Bot) 7 0.719298D+00 -0.143091 -0.329480 Vib (Bot) 8 0.718827D+00 -0.143376 -0.330134 Vib (Bot) 9 0.717194D+00 -0.144363 -0.332408 Vib (Bot) 10 0.239674D+00 -0.620379 -1.428475 Vib (V=0) 0.656644D+02 1.817330 4.184557 Vib (V=0) 1 0.188617D+01 0.275581 0.634548 Vib (V=0) 2 0.165489D+01 0.218770 0.503737 Vib (V=0) 3 0.165209D+01 0.218034 0.502041 Vib (V=0) 4 0.165137D+01 0.217845 0.501607 Vib (V=0) 5 0.152454D+01 0.183138 0.421691 Vib (V=0) 6 0.152379D+01 0.182925 0.421200 Vib (V=0) 7 0.137601D+01 0.138621 0.319186 Vib (V=0) 8 0.137562D+01 0.138499 0.318905 Vib (V=0) 9 0.137428D+01 0.138076 0.317931 Vib (V=0) 10 0.105448D+01 0.023037 0.053044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144246D+06 5.159104 11.879276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006927 -0.000005307 -0.000006465 2 1 0.000011866 -0.000013629 -0.000039289 3 1 0.000006948 -0.000040809 -0.000010735 4 1 0.000039094 -0.000016165 -0.000005127 5 6 0.000002183 -0.000008884 0.000008351 6 1 0.000001772 -0.000022417 0.000033243 7 1 -0.000007999 0.000012528 0.000045694 8 1 0.000031787 -0.000001885 0.000033811 9 6 -0.000012109 -0.000006657 0.000002651 10 1 -0.000030608 -0.000006823 -0.000023760 11 1 -0.000036353 0.000010967 0.000009997 12 1 -0.000035026 -0.000031404 0.000000981 13 6 -0.000002758 -0.000001521 0.000004190 14 1 0.000025513 0.000028831 -0.000005616 15 1 -0.000007956 0.000039819 0.000005673 16 1 0.000005536 0.000037110 -0.000035711 17 15 0.000001184 0.000026248 -0.000017887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045694 RMS 0.000021819 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 --- 0.00093 0.00147 0.00148 0.00148 0.00415 Eigenvalues --- 0.00416 0.00712 0.00713 0.00716 0.03865 Eigenvalues --- 0.03871 0.03871 0.03917 0.05227 0.05227 Eigenvalues --- 0.05230 0.06184 0.06184 0.09887 0.09889 Eigenvalues --- 0.09889 0.10171 0.10172 0.10172 0.11145 Eigenvalues --- 0.11145 0.15982 0.15982 0.15985 0.20323 Eigenvalues --- 0.35717 0.35726 0.35733 0.56639 0.64914 Eigenvalues --- 0.64926 0.64930 0.72694 0.72695 0.72696 Eigenvalues --- 0.83476 0.83483 0.83486 0.86478 0.86479 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000028 -0.000033 -0.000007 -0.000016 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.90361 0.00001 0.00000 0.00028 0.00027 -1.90334 Y1 2.23073 -0.00001 0.00000 -0.00028 -0.00022 2.23051 Z1 1.78469 -0.00001 0.00000 -0.00023 -0.00029 1.78440 X2 -1.44233 0.00001 0.00000 0.00303 0.00299 -1.43934 Y2 2.10066 -0.00001 0.00000 0.00171 0.00176 2.10242 Z2 3.79446 -0.00004 0.00000 -0.00083 -0.00089 3.79357 X3 -1.53070 0.00001 0.00000 -0.00220 -0.00216 -1.53286 Y3 4.15528 -0.00004 0.00000 -0.00069 -0.00064 4.15463 Z3 1.13206 -0.00001 0.00000 -0.00255 -0.00261 1.12945 X4 -3.90978 0.00004 0.00000 0.00053 0.00053 -3.90925 Y4 1.80960 -0.00002 0.00000 -0.00267 -0.00258 1.80702 Z4 1.52627 -0.00001 0.00000 0.00248 0.00238 1.52865 X5 -0.78896 0.00000 0.00000 0.00029 0.00034 -0.78862 Y5 0.23228 -0.00001 0.00000 0.00008 0.00012 0.23240 Z5 -3.33293 0.00001 0.00000 0.00027 0.00023 -3.33271 X6 -0.41336 0.00000 0.00000 0.00005 0.00014 -0.41323 Y6 2.14636 -0.00002 0.00000 0.00012 0.00015 2.14652 Z6 -4.01415 0.00003 0.00000 0.00053 0.00049 -4.01366 X7 0.34982 -0.00001 0.00000 0.00070 0.00075 0.35057 Y7 -1.10468 0.00001 0.00000 0.00019 0.00021 -1.10447 Z7 -4.42132 0.00005 0.00000 0.00078 0.00075 -4.42057 X8 -2.78912 0.00003 0.00000 0.00047 0.00052 -2.78861 Y8 -0.20189 0.00000 0.00000 -0.00040 -0.00033 -0.20222 Z8 -3.61528 0.00003 0.00000 0.00052 0.00044 -3.61484 X9 3.32650 -0.00001 0.00000 -0.00047 -0.00047 3.32603 Y9 0.72423 -0.00001 0.00000 -0.00039 -0.00041 0.72382 Z9 0.44169 0.00000 0.00000 0.00028 0.00030 0.44199 X10 3.81702 -0.00003 0.00000 -0.00101 -0.00104 3.81597 Y10 0.58900 -0.00001 0.00000 -0.00130 -0.00132 0.58767 Z10 2.44418 -0.00002 0.00000 0.00026 0.00028 2.44446 X11 4.48608 -0.00004 0.00000 -0.00073 -0.00073 4.48534 Y11 -0.61102 0.00001 0.00000 -0.00013 -0.00017 -0.61119 Z11 -0.62664 0.00001 0.00000 -0.00014 -0.00010 -0.62674 X12 3.72433 -0.00004 0.00000 -0.00055 -0.00052 3.72381 Y12 2.64052 -0.00003 0.00000 -0.00024 -0.00027 2.64025 Z12 -0.22046 0.00000 0.00000 0.00098 0.00101 -0.21946 X13 -0.63394 0.00000 0.00000 -0.00013 -0.00020 -0.63414 Y13 -3.18725 0.00000 0.00000 0.00058 0.00062 -3.18664 Z13 1.10656 0.00000 0.00000 -0.00036 -0.00040 1.10616 X14 -2.63355 0.00003 0.00000 -0.00014 -0.00022 -2.63376 Y14 -3.63821 0.00003 0.00000 0.00097 0.00103 -3.63718 Z14 0.84752 -0.00001 0.00000 -0.00018 -0.00026 0.84726 X15 0.50483 -0.00001 0.00000 -0.00025 -0.00032 0.50451 Y15 -4.54252 0.00004 0.00000 0.00077 0.00079 -4.54173 Z15 0.04104 0.00001 0.00000 -0.00053 -0.00056 0.04049 X16 -0.16350 0.00001 0.00000 0.00027 0.00017 -0.16333 Y16 -3.34332 0.00004 0.00000 0.00104 0.00107 -3.34225 Z16 3.11235 -0.00004 0.00000 -0.00053 -0.00056 3.11179 X17 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Y17 0.00002 0.00003 0.00000 0.00017 0.00019 0.00022 Z17 -0.00001 -0.00002 0.00000 -0.00018 -0.00021 -0.00022 Item Value Threshold Converged? 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SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 13:12:52 2014.