Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8428. 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 03-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_PME3_freq8.chk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity pop=full -------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.46949 1.45584 -0.97999 H -1.24194 1.1842 -1.70451 H -0.85748 2.23846 -0.32245 H 0.402 1.84102 -1.51623 C -1.45561 -0.62767 0.88742 H -2.23449 -0.90936 0.1737 H -1.18144 -1.50476 1.47981 H -1.84692 0.14473 1.555 C 0.6399 -1.29274 -1.10436 H 1.51651 -0.9226 -1.64282 H 0.92524 -2.17291 -0.52189 H -0.12814 -1.57846 -1.82817 C 1.28521 0.46456 1.19694 H 0.90794 1.24287 1.86574 H 1.57344 -0.40665 1.79133 H 2.16543 0.84343 0.67055 P -0.00002 0. -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469486 1.455839 -0.979987 2 1 0 -1.241936 1.184197 -1.704505 3 1 0 -0.857479 2.238460 -0.322445 4 1 0 0.401996 1.841018 -1.516226 5 6 0 -1.455614 -0.627671 0.887416 6 1 0 -2.234494 -0.909359 0.173698 7 1 0 -1.181438 -1.504763 1.479810 8 1 0 -1.846918 0.144734 1.555000 9 6 0 0.639899 -1.292736 -1.104363 10 1 0 1.516513 -0.922598 -1.642820 11 1 0 0.925240 -2.172910 -0.521890 12 1 0 -0.128136 -1.578459 -1.828165 13 6 0 1.285212 0.464563 1.196936 14 1 0 0.907941 1.242870 1.865737 15 1 0 1.573440 -0.406653 1.791330 16 1 0 2.165426 0.843434 0.670549 17 15 0 -0.000015 0.000004 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093341 0.000000 3 H 1.093342 1.780272 0.000000 4 H 1.093342 1.780274 1.780267 0.000000 5 C 2.966590 3.169634 3.168002 3.914414 0.000000 6 H 3.168660 2.982582 3.471468 4.167913 1.093341 7 H 3.914415 4.168216 4.167108 4.762116 1.093341 8 H 3.168986 3.474314 2.981187 4.167424 1.093342 9 C 2.966626 3.168070 3.914445 3.169644 2.966592 10 H 3.168675 3.471517 4.167915 2.982574 3.914411 11 H 3.914452 4.167181 4.762148 4.168226 3.168970 12 H 3.169052 2.981293 4.167494 3.474359 3.168687 13 C 2.966578 3.914423 3.169598 3.167956 2.966632 14 H 3.168723 4.167978 2.982624 3.471518 3.168979 15 H 3.914412 4.762143 4.168217 4.167041 3.168766 16 H 3.168923 4.167387 3.474203 2.981081 3.914475 17 P 1.816651 2.418677 2.418656 2.418650 1.816662 6 7 8 9 10 6 H 0.000000 7 H 1.780270 0.000000 8 H 1.780259 1.780269 0.000000 9 C 3.168999 3.168623 3.914434 0.000000 10 H 4.167729 4.167574 4.762134 1.093339 0.000000 11 H 3.473373 2.981831 4.167710 1.093344 1.780272 12 H 2.981928 3.472402 4.167663 1.093346 1.780274 13 C 3.914461 3.169010 3.168712 2.966565 3.168900 14 H 4.167731 3.473317 2.981897 3.914414 4.167683 15 H 4.167710 2.981986 3.472568 3.168861 3.473158 16 H 4.762189 4.167785 4.167654 3.168717 2.981884 17 P 2.418680 2.418665 2.418686 1.816665 2.418654 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 C 3.168628 3.914426 0.000000 14 H 4.167567 4.762170 1.093339 0.000000 15 H 2.981747 4.167641 1.093342 1.780267 0.000000 16 H 3.472507 4.167681 1.093345 1.780251 1.780257 17 P 2.418680 2.418703 1.816671 2.418697 2.418680 16 17 16 H 0.000000 17 P 2.418709 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467688 1.454178 -0.983307 2 1 0 -1.238070 1.181075 -1.709476 3 1 0 -0.857848 2.237524 -0.327914 4 1 0 0.404998 1.839071 -1.517789 5 6 0 -1.457613 -0.627204 0.884460 6 1 0 -2.234448 -0.910341 0.169088 7 1 0 -1.184525 -1.503298 1.478831 8 1 0 -1.851105 0.145938 1.549901 9 6 0 0.643526 -1.293960 -1.100816 10 1 0 1.521359 -0.924109 -1.637482 11 1 0 0.927807 -2.173143 -0.516332 12 1 0 -0.122434 -1.581140 -1.826238 13 6 0 1.281786 0.466981 1.199666 14 1 0 0.902321 1.246035 1.866352 15 1 0 1.568917 -0.403225 1.796065 16 1 0 2.163182 0.845585 0.675067 17 15 0 -0.000015 0.000004 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080472 3.3080287 3.3079345 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 262.6439854341 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. 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) = -500.827010732 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.10538265D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48718467. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.33D+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 3.45D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 1.92D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.40D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.20D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.28D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.55D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 -10.37615 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80829 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73301 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60221 -0.57874 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53927 -0.53927 -0.53926 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11009 -0.10151 -0.05117 Alpha virt. eigenvalues -- -0.04130 -0.04128 -0.03822 -0.03821 -0.03820 Alpha virt. eigenvalues -- 0.00635 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19717 0.19718 0.19719 0.24758 Alpha virt. eigenvalues -- 0.24759 0.29672 0.43579 0.43580 0.43582 Alpha virt. eigenvalues -- 0.46743 0.46745 0.46746 0.47401 0.56971 Alpha virt. eigenvalues -- 0.56972 0.57682 0.57683 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68547 0.69737 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71606 0.71606 0.71607 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81600 0.81601 0.81601 1.09557 Alpha virt. eigenvalues -- 1.09558 1.09560 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23851 1.30714 1.30714 1.50563 1.50564 Alpha virt. eigenvalues -- 1.50566 1.75089 1.85234 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85332 1.87431 1.87432 1.88008 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93269 1.93270 1.93270 1.96513 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14670 2.14671 2.14671 Alpha virt. eigenvalues -- 2.19084 2.19085 2.19086 2.19386 2.19387 Alpha virt. eigenvalues -- 2.41970 2.47514 2.47515 2.47516 2.61126 Alpha virt. eigenvalues -- 2.61126 2.65356 2.65356 2.65357 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95807 3.00635 3.00636 Alpha virt. eigenvalues -- 3.00636 3.22453 3.22453 3.22454 3.24323 Alpha virt. eigenvalues -- 3.24324 3.25156 3.25156 3.25156 3.34963 Alpha virt. eigenvalues -- 4.26246 4.27333 4.27334 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34290 -10.37615 -10.37614 -10.37614 -10.37613 1 1 C 1S 0.00000 -0.10694 -0.30235 0.77207 0.53569 2 2S 0.00007 -0.00531 -0.01517 0.03898 0.02726 3 2PX 0.00002 -0.00005 0.00000 0.00010 0.00005 4 2PY -0.00007 0.00002 0.00011 -0.00028 -0.00015 5 2PZ 0.00005 -0.00005 -0.00010 0.00016 0.00013 6 3S 0.00069 0.00113 0.00421 -0.01238 -0.01007 7 3PX -0.00002 0.00003 -0.00017 -0.00035 -0.00056 8 3PY 0.00006 0.00040 0.00012 0.00101 0.00172 9 3PZ -0.00004 -0.00012 0.00002 -0.00055 -0.00126 10 4XX 0.00001 0.00096 0.00274 -0.00694 -0.00479 11 4YY -0.00011 0.00100 0.00276 -0.00708 -0.00499 12 4ZZ -0.00004 0.00095 0.00272 -0.00703 -0.00485 13 4XY 0.00005 0.00002 -0.00004 0.00005 0.00008 14 4XZ -0.00003 -0.00003 0.00002 -0.00004 -0.00005 15 4YZ 0.00010 0.00001 -0.00001 0.00015 0.00015 16 2 H 1S -0.00007 0.00001 0.00007 -0.00010 0.00000 17 2S -0.00033 0.00015 -0.00093 0.00172 0.00045 18 3PX -0.00002 0.00004 0.00005 -0.00010 -0.00012 19 3PY 0.00001 -0.00003 0.00004 -0.00010 -0.00003 20 3PZ -0.00003 0.00006 0.00000 -0.00010 -0.00010 21 3 H 1S -0.00007 0.00005 0.00008 -0.00007 -0.00002 22 2S -0.00033 -0.00064 -0.00118 0.00122 0.00087 23 3PX -0.00001 -0.00003 0.00002 -0.00007 -0.00004 24 3PY 0.00003 0.00002 0.00002 0.00014 0.00007 25 3PZ 0.00001 -0.00003 -0.00006 0.00012 0.00011 26 4 H 1S -0.00007 0.00005 0.00004 -0.00010 -0.00001 27 2S -0.00033 -0.00072 -0.00034 0.00177 0.00053 28 3PX 0.00002 -0.00002 -0.00006 0.00015 0.00013 29 3PY 0.00002 0.00002 -0.00006 0.00000 0.00006 30 3PZ -0.00002 -0.00004 0.00005 -0.00006 -0.00006 31 5 C 1S 0.00000 -0.19530 0.91521 0.11550 0.31118 32 2S 0.00007 -0.00977 0.04623 0.00587 0.01594 33 2PX 0.00007 -0.00010 0.00031 0.00006 0.00009 34 2PY 0.00003 -0.00004 0.00014 -0.00003 0.00005 35 2PZ -0.00004 0.00001 -0.00020 -0.00002 -0.00003 36 3S 0.00069 0.00252 -0.01483 -0.00212 -0.00656 37 3PX -0.00006 -0.00014 -0.00121 -0.00042 -0.00158 38 3PY -0.00002 -0.00007 -0.00054 0.00004 -0.00071 39 3PZ 0.00003 0.00029 0.00081 0.00021 0.00088 40 4XX -0.00011 0.00174 -0.00843 -0.00104 -0.00290 41 4YY 0.00000 0.00176 -0.00824 -0.00107 -0.00278 42 4ZZ -0.00002 0.00180 -0.00827 -0.00104 -0.00283 43 4XY -0.00007 -0.00001 -0.00011 -0.00005 -0.00007 44 4XZ 0.00009 -0.00003 0.00014 0.00002 0.00012 45 4YZ 0.00004 -0.00001 0.00006 0.00004 0.00005 46 6 H 1S -0.00007 0.00002 -0.00011 0.00000 0.00003 47 2S -0.00033 -0.00006 0.00200 0.00014 -0.00009 48 3PX -0.00003 0.00008 -0.00010 -0.00001 -0.00010 49 3PY -0.00001 0.00003 -0.00003 -0.00004 -0.00003 50 3PZ -0.00001 0.00002 -0.00017 -0.00002 -0.00006 51 7 H 1S -0.00007 0.00006 -0.00010 -0.00003 0.00002 52 2S -0.00033 -0.00087 0.00167 0.00068 0.00016 53 3PX -0.00001 -0.00005 0.00008 0.00005 0.00003 54 3PY -0.00003 -0.00001 -0.00017 0.00001 -0.00007 55 3PZ 0.00002 -0.00001 0.00010 -0.00004 0.00006 56 8 H 1S -0.00007 0.00006 -0.00010 0.00002 0.00001 57 2S -0.00033 -0.00085 0.00175 -0.00037 0.00033 58 3PX -0.00002 -0.00004 -0.00005 -0.00005 -0.00001 59 3PY 0.00001 -0.00003 0.00018 0.00001 0.00007 60 3PZ 0.00003 -0.00001 0.00011 0.00007 0.00005 61 9 C 1S 0.00000 -0.09064 -0.19768 -0.61138 0.75156 62 2S 0.00007 -0.00449 -0.00989 -0.03079 0.03815 63 2PX -0.00003 -0.00002 0.00006 0.00010 -0.00010 64 2PY 0.00006 -0.00004 -0.00004 -0.00021 0.00021 65 2PZ 0.00005 -0.00005 -0.00008 -0.00014 0.00019 66 3S 0.00069 0.00088 0.00257 0.00925 -0.01344 67 3PX 0.00003 0.00031 0.00000 -0.00018 0.00085 68 3PY -0.00005 -0.00027 -0.00030 0.00037 -0.00173 69 3PZ -0.00004 -0.00016 -0.00005 0.00017 -0.00153 70 4XX 0.00000 0.00085 0.00177 0.00551 -0.00676 71 4YY -0.00008 0.00081 0.00184 0.00556 -0.00691 72 4ZZ -0.00005 0.00080 0.00177 0.00558 -0.00684 73 4XY 0.00006 -0.00002 0.00000 -0.00004 0.00012 74 4XZ 0.00005 -0.00002 0.00002 -0.00005 0.00009 75 4YZ -0.00010 -0.00003 0.00001 0.00009 -0.00018 76 10 H 1S -0.00007 0.00005 0.00002 0.00010 -0.00004 77 2S -0.00033 -0.00068 -0.00009 -0.00157 0.00105 78 3PX 0.00003 0.00000 -0.00007 -0.00008 0.00016 79 3PY 0.00000 -0.00002 0.00001 -0.00009 0.00008 80 3PZ -0.00002 -0.00005 0.00005 0.00004 -0.00008 81 11 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3PZ 0.35040 40 4XX -0.00859 41 4YY -0.00975 42 4ZZ -0.01116 43 4XY 0.00374 44 4XZ 0.00702 45 4YZ 0.00726 46 6 H 1S 0.51535 47 2S 0.27860 48 3PX 0.00560 49 3PY 0.00270 50 3PZ 0.00452 51 7 H 1S 0.51535 52 2S 0.27860 53 3PX 0.00273 54 3PY 0.00598 55 3PZ 0.00411 56 8 H 1S 0.51535 57 2S 0.27860 58 3PX 0.00337 59 3PY 0.00491 60 3PZ 0.00454 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.72826 64 2PY 0.69747 65 2PZ 0.70877 66 3S 0.69093 67 3PX 0.36065 68 3PY 0.32542 69 3PZ 0.33829 70 4XX -0.00977 71 4YY -0.00896 72 4ZZ -0.01090 73 4XY 0.00388 74 4XZ 0.00719 75 4YZ 0.00708 76 10 H 1S 0.51536 77 2S 0.27862 78 3PX 0.00601 79 3PY 0.00294 80 3PZ 0.00388 81 11 H 1S 0.51536 82 2S 0.27862 83 3PX 0.00271 84 3PY 0.00633 85 3PZ 0.00378 86 12 H 1S 0.51536 87 2S 0.27862 88 3PX 0.00486 89 3PY 0.00292 90 3PZ 0.00504 91 13 C 1S 1.99197 92 2S 0.68068 93 2PX 0.69824 94 2PY 0.73303 95 2PZ 0.70322 96 3S 0.69100 97 3PX 0.32629 98 3PY 0.36618 99 3PZ 0.33206 100 4XX -0.00901 101 4YY -0.00982 102 4ZZ -0.01074 103 4XY 0.00386 104 4XZ 0.00716 105 4YZ 0.00706 106 14 H 1S 0.51535 107 2S 0.27859 108 3PX 0.00297 109 3PY 0.00517 110 3PZ 0.00469 111 15 H 1S 0.51535 112 2S 0.27858 113 3PX 0.00292 114 3PY 0.00565 115 3PZ 0.00425 116 16 H 1S 0.51535 117 2S 0.27860 118 3PX 0.00634 119 3PY 0.00297 120 3PZ 0.00351 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21069 127 3PX 0.79618 128 3PY 0.79618 129 3PZ 0.79618 130 4S 0.14940 131 4PX 0.13198 132 4PY 0.13208 133 4PZ 0.13204 134 5XX 0.01034 135 5YY 0.01050 136 5ZZ 0.00157 137 5XY 0.03899 138 5XZ 0.05685 139 5YZ 0.05652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135786 0.377502 0.377503 0.377509 -0.032242 -0.001790 2 H 0.377502 0.484077 -0.016370 -0.016370 -0.001786 0.000783 3 H 0.377503 -0.016370 0.484073 -0.016371 -0.001797 -0.000138 4 H 0.377509 -0.016370 -0.016371 0.484089 0.001666 0.000006 5 C -0.032242 -0.001786 -0.001797 0.001666 5.135809 0.377507 6 H -0.001790 0.000783 -0.000138 0.000006 0.377507 0.484063 7 H 0.001666 0.000005 0.000006 -0.000029 0.377492 -0.016369 8 H -0.001793 -0.000137 0.000786 0.000006 0.377503 -0.016367 9 C -0.032231 -0.001797 0.001666 -0.001788 -0.032225 -0.001791 10 H -0.001792 -0.000138 0.000006 0.000783 0.001666 0.000006 11 H 0.001666 0.000006 -0.000029 0.000005 -0.001793 -0.000137 12 H -0.001791 0.000785 0.000006 -0.000137 -0.001792 0.000784 13 C -0.032229 0.001666 -0.001788 -0.001796 -0.032233 0.001666 14 H -0.001791 0.000006 0.000782 -0.000138 -0.001791 0.000006 15 H 0.001666 -0.000029 0.000005 0.000006 -0.001792 0.000006 16 H -0.001792 0.000006 -0.000137 0.000786 0.001666 -0.000029 17 P 0.345241 -0.021429 -0.021412 -0.021429 0.345238 -0.021437 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032231 -0.001792 0.001666 -0.001791 2 H 0.000005 -0.000137 -0.001797 -0.000138 0.000006 0.000785 3 H 0.000006 0.000786 0.001666 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001788 0.000783 0.000005 -0.000137 5 C 0.377492 0.377503 -0.032225 0.001666 -0.001793 -0.001792 6 H -0.016369 -0.016367 -0.001791 0.000006 -0.000137 0.000784 7 H 0.484071 -0.016369 -0.001794 0.000006 0.000784 -0.000137 8 H -0.016369 0.484056 0.001666 -0.000029 0.000006 0.000006 9 C -0.001794 0.001666 5.135688 0.377514 0.377501 0.377500 10 H 0.000006 -0.000029 0.377514 0.484093 -0.016369 -0.016372 11 H 0.000784 0.000006 0.377501 -0.016369 0.484091 -0.016377 12 H -0.000137 0.000006 0.377500 -0.016372 -0.016377 0.484114 13 C -0.001791 -0.001793 -0.032239 -0.001791 -0.001792 0.001666 14 H -0.000137 0.000785 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001793 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001791 0.000785 -0.000137 0.000006 17 P -0.021416 -0.021418 0.345237 -0.021433 -0.021417 -0.021433 13 14 15 16 17 1 C -0.032229 -0.001791 0.001666 -0.001792 0.345241 2 H 0.001666 0.000006 -0.000029 0.000006 -0.021429 3 H -0.001788 0.000782 0.000005 -0.000137 -0.021412 4 H -0.001796 -0.000138 0.000006 0.000786 -0.021429 5 C -0.032233 -0.001791 -0.001792 0.001666 0.345238 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021437 7 H -0.001791 -0.000137 0.000784 0.000006 -0.021416 8 H -0.001793 0.000785 -0.000137 0.000006 -0.021418 9 C -0.032239 0.001666 -0.001793 -0.001791 0.345237 10 H -0.001791 0.000006 -0.000137 0.000785 -0.021433 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021417 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021433 13 C 5.135882 0.377505 0.377489 0.377500 0.345262 14 H 0.377505 0.484047 -0.016365 -0.016370 -0.021420 15 H 0.377489 -0.016365 0.484036 -0.016367 -0.021409 16 H 0.377500 -0.016370 -0.016367 0.484062 -0.021432 17 P 0.345262 -0.021420 -0.021409 -0.021432 13.150383 Mulliken charges: 1 1 C -0.511087 2 H 0.193220 3 H 0.193210 4 H 0.193201 5 C -0.511096 6 H 0.193233 7 H 0.193223 8 H 0.193226 9 C -0.510988 10 H 0.193199 11 H 0.193203 12 H 0.193197 13 C -0.511183 14 H 0.193234 15 H 0.193249 16 H 0.193235 17 P 0.725725 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068544 5 C 0.068586 9 C 0.068611 13 C 0.068534 17 P 0.725725 APT charges: 1 1 C -0.269487 2 H 0.068773 3 H 0.068777 4 H 0.068804 5 C -0.269564 6 H 0.068832 7 H 0.068815 8 H 0.068793 9 C -0.269559 10 H 0.068785 11 H 0.068771 12 H 0.068777 13 C -0.269552 14 H 0.068831 15 H 0.068807 16 H 0.068827 17 P 1.252570 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063132 5 C -0.063125 9 C -0.063226 13 C -0.063087 17 P 1.252570 Electronic spatial extent (au): = 603.2674 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2614 YY= -31.2623 ZZ= -31.2624 XY= 0.0001 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0006 YY= -0.0003 ZZ= -0.0004 XY= 0.0001 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3550 YYY= 0.3289 ZZZ= 0.0577 XYY= -0.0881 XXY= -0.3357 XXZ= 1.3743 XZZ= 0.4434 YZZ= 0.0078 YYZ= -1.4301 XYZ= 1.3419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.5794 YYYY= -240.4736 ZZZZ= -246.2984 XXXY= 5.9504 XXXZ= -0.9968 YYYX= -5.7281 YYYZ= -1.8020 ZZZX= 1.9431 ZZZY= 1.7558 XXYY= -80.4967 XXZZ= -74.6571 YYZZ= -74.7674 XXYZ= 0.0480 YYXZ= -0.9449 ZZXY= -0.2212 N-N= 2.626439854341D+02 E-N=-1.693503724251D+03 KE= 4.978518300751D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342896 106.043711 2 O -10.376145 15.881718 3 O -10.376141 15.881712 4 O -10.376138 15.881672 5 O -10.376134 15.882309 6 O -6.808294 15.682479 7 O -4.969839 14.704896 8 O -4.969838 14.704896 9 O -4.969837 14.704894 10 O -0.992649 1.499270 11 O -0.890811 1.374057 12 O -0.890809 1.374060 13 O -0.890804 1.374063 14 O -0.733015 1.627701 15 O -0.633694 1.029680 16 O -0.633690 1.029699 17 O -0.633689 1.029712 18 O -0.602220 0.965612 19 O -0.602215 0.965627 20 O -0.578737 1.048068 21 O -0.578735 1.048069 22 O -0.578733 1.048070 23 O -0.539271 1.381296 24 O -0.539268 1.381316 25 O -0.539263 1.381327 26 V -0.110112 1.504305 27 V -0.110109 1.504325 28 V -0.110087 1.504398 29 V -0.101506 0.893245 30 V -0.051173 2.726156 31 V -0.041295 0.829243 32 V -0.041284 0.829272 33 V -0.038219 0.863022 34 V -0.038210 0.863073 35 V -0.038204 0.863084 36 V 0.006354 1.143386 37 V 0.006357 1.143407 38 V 0.006362 1.143445 39 V 0.025548 1.012210 40 V 0.025549 1.012218 41 V 0.025552 1.012222 42 V 0.197172 1.952424 43 V 0.197180 1.952367 44 V 0.197195 1.952287 45 V 0.247578 1.735120 46 V 0.247595 1.735092 47 V 0.296723 1.650401 48 V 0.435793 1.925003 49 V 0.435804 1.924887 50 V 0.435817 1.925048 51 V 0.467431 1.878493 52 V 0.467450 1.878468 53 V 0.467459 1.878566 54 V 0.474013 1.859148 55 V 0.569710 1.891076 56 V 0.569724 1.891063 57 V 0.576824 1.779372 58 V 0.576829 1.779371 59 V 0.576847 1.779367 60 V 0.685458 2.264846 61 V 0.685462 2.264865 62 V 0.685466 2.264924 63 V 0.697373 2.477567 64 V 0.697379 2.477573 65 V 0.697381 2.477565 66 V 0.711068 2.551998 67 V 0.716056 2.657659 68 V 0.716062 2.657696 69 V 0.716067 2.657614 70 V 0.741029 2.421998 71 V 0.741033 2.422008 72 V 0.816000 2.752121 73 V 0.816006 2.752185 74 V 0.816008 2.752157 75 V 1.095567 2.254457 76 V 1.095575 2.254456 77 V 1.095602 2.254473 78 V 1.228240 2.454465 79 V 1.228242 2.454465 80 V 1.228242 2.454467 81 V 1.238510 2.314952 82 V 1.307135 2.553851 83 V 1.307138 2.553851 84 V 1.505635 2.729085 85 V 1.505644 2.729080 86 V 1.505664 2.729101 87 V 1.750887 3.727776 88 V 1.852344 2.841533 89 V 1.852347 2.841536 90 V 1.852348 2.841530 91 V 1.853325 2.835611 92 V 1.874315 3.113412 93 V 1.874322 3.113413 94 V 1.880085 3.197284 95 V 1.880091 3.197278 96 V 1.880092 3.197282 97 V 1.932695 3.277238 98 V 1.932699 3.277240 99 V 1.932700 3.277228 100 V 1.965131 3.591017 101 V 1.965140 3.591043 102 V 1.965144 3.591063 103 V 2.146702 3.208370 104 V 2.146707 3.208377 105 V 2.146710 3.208381 106 V 2.190843 3.327603 107 V 2.190845 3.327609 108 V 2.190857 3.327614 109 V 2.193862 3.378848 110 V 2.193868 3.378856 111 V 2.419703 3.507092 112 V 2.475140 3.540497 113 V 2.475150 3.540500 114 V 2.475157 3.540518 115 V 2.611257 3.783790 116 V 2.611262 3.783798 117 V 2.653563 3.780492 118 V 2.653564 3.780493 119 V 2.653570 3.780499 120 V 2.673757 3.825194 121 V 2.673760 3.825197 122 V 2.673763 3.825201 123 V 2.958070 5.191421 124 V 3.006354 4.925534 125 V 3.006360 4.925528 126 V 3.006364 4.925537 127 V 3.224531 5.072998 128 V 3.224532 5.073000 129 V 3.224537 5.072998 130 V 3.243233 5.075865 131 V 3.243239 5.075863 132 V 3.251559 5.055016 133 V 3.251563 5.055015 134 V 3.251564 5.055012 135 V 3.349634 10.516100 136 V 4.262463 9.986852 137 V 4.273328 10.004943 138 V 4.273337 10.004943 139 V 4.273351 10.004931 Total kinetic energy from orbitals= 4.978518300750D+02 Exact polarizability: 60.533 0.001 60.532 0.001 0.000 60.532 Approx polarizability: 83.312 0.000 83.311 -0.001 0.001 83.309 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 --- -24.5459 -0.0018 0.0011 0.0013 15.4554 23.7431 Low frequencies --- 154.3645 184.8166 191.9471 Diagonal vibrational polarizability: 3.5394718 3.5359338 3.5370638 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 -- 154.3559 184.7554 191.9409 Red. masses -- 1.0089 1.0257 1.0254 Frc consts -- 0.0142 0.0206 0.0223 IR Inten -- 0.0001 0.0003 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 2 1 0.24 -0.07 -0.23 -0.25 0.09 0.24 0.22 -0.05 -0.19 3 1 -0.30 -0.12 -0.04 0.37 0.15 0.03 -0.23 -0.09 -0.04 4 1 0.08 0.19 0.26 -0.06 -0.23 -0.29 0.09 0.16 0.22 5 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.00 6 1 -0.09 0.21 0.02 -0.03 0.08 -0.03 0.05 -0.14 0.00 7 1 -0.05 -0.13 -0.17 -0.04 -0.05 -0.08 0.02 0.12 0.14 8 1 0.14 -0.07 0.17 0.03 -0.03 0.04 -0.10 0.09 -0.13 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 10 1 -0.20 0.11 -0.24 -0.23 0.15 -0.29 -0.12 0.03 -0.14 11 1 0.30 0.12 0.03 0.40 0.16 0.05 0.14 0.05 0.03 12 1 -0.11 -0.22 0.20 -0.12 -0.29 0.26 -0.09 -0.14 0.13 13 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 -0.01 -0.01 14 1 0.08 0.17 -0.16 -0.06 -0.08 0.08 -0.13 -0.32 0.28 15 1 -0.19 0.05 0.17 0.04 -0.03 -0.05 0.32 -0.11 -0.30 16 1 0.10 -0.24 0.00 -0.04 0.09 0.05 -0.16 0.39 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 -- 197.2207 219.8183 221.3791 Red. masses -- 1.0263 2.3294 2.3325 Frc consts -- 0.0235 0.0663 0.0674 IR Inten -- 0.0011 0.0037 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.08 0.10 0.12 0.15 -0.01 -0.08 2 1 0.00 -0.04 -0.02 0.06 0.28 0.08 0.19 0.04 -0.14 3 1 -0.01 -0.01 -0.04 0.15 0.05 0.23 0.19 0.09 -0.17 4 1 0.00 -0.02 -0.02 0.12 0.10 0.19 0.25 -0.15 -0.03 5 6 0.00 0.01 0.01 -0.02 -0.13 -0.11 0.10 -0.10 0.10 6 1 -0.19 0.47 0.03 0.06 -0.10 -0.22 0.05 -0.20 0.20 7 1 -0.11 -0.28 -0.37 -0.01 -0.19 -0.21 0.28 -0.07 0.07 8 1 0.30 -0.15 0.36 -0.14 -0.24 -0.05 0.10 -0.15 0.15 9 6 0.01 -0.01 0.01 -0.09 -0.12 0.08 -0.13 0.02 -0.11 10 1 0.10 -0.06 0.13 -0.06 -0.26 0.02 -0.16 -0.01 -0.17 11 1 -0.13 -0.06 0.01 -0.15 -0.07 0.19 -0.16 -0.06 -0.21 12 1 0.06 0.09 -0.08 -0.13 -0.14 0.14 -0.23 0.16 -0.06 13 6 -0.01 0.02 0.00 0.03 0.15 -0.10 -0.12 0.09 0.09 14 1 -0.10 -0.16 0.15 0.02 0.21 -0.17 -0.29 0.06 0.02 15 1 0.18 -0.03 -0.16 0.17 0.25 -0.01 -0.13 0.13 0.16 16 1 -0.10 0.26 0.01 -0.05 0.17 -0.22 -0.09 0.16 0.21 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 -- 267.9090 268.3409 270.0018 Red. masses -- 2.4657 2.4745 2.4738 Frc consts -- 0.1043 0.1050 0.1063 IR Inten -- 1.7445 1.7649 1.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.13 0.14 0.01 0.04 0.01 0.13 -0.05 2 1 -0.12 0.20 0.15 0.16 0.22 -0.06 0.01 0.23 -0.09 3 1 -0.02 -0.12 0.36 0.24 0.05 0.06 0.05 0.13 -0.02 4 1 -0.13 0.23 0.14 0.27 -0.13 0.17 0.06 0.09 0.00 5 6 0.06 0.13 0.04 -0.09 0.02 0.12 0.09 -0.08 0.08 6 1 -0.06 0.14 0.17 -0.17 0.01 0.21 0.00 -0.19 0.23 7 1 0.00 0.18 0.14 -0.09 0.05 0.17 0.36 -0.05 0.00 8 1 0.24 0.28 -0.02 0.03 0.10 0.09 0.11 -0.17 0.19 9 6 0.05 -0.13 -0.05 0.13 0.07 -0.04 0.06 -0.04 0.14 10 1 0.07 -0.18 -0.05 0.12 0.32 0.11 0.13 -0.12 0.20 11 1 0.01 -0.09 0.02 0.26 0.06 -0.11 0.01 0.09 0.36 12 1 0.05 -0.16 -0.04 0.28 0.00 -0.17 0.18 -0.23 0.08 13 6 -0.13 0.05 0.04 -0.02 0.04 -0.13 -0.05 -0.13 -0.03 14 1 -0.36 0.02 -0.07 0.03 0.10 -0.17 0.05 -0.18 0.08 15 1 -0.16 0.10 0.14 0.12 0.13 -0.08 -0.18 -0.26 -0.15 16 1 -0.07 0.14 0.21 -0.12 0.04 -0.30 0.02 -0.19 0.04 17 15 0.05 -0.07 -0.10 -0.10 -0.08 0.01 -0.07 0.07 -0.08 10 11 12 A A A Frequencies -- 613.7253 753.3614 754.6722 Red. masses -- 3.9116 3.5743 3.5688 Frc consts -- 0.8681 1.1952 1.1975 IR Inten -- 0.0000 4.1801 4.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.21 0.14 -0.08 0.26 -0.17 0.02 -0.02 -0.04 2 1 0.07 -0.20 0.14 -0.09 0.23 -0.16 -0.08 0.11 0.01 3 1 0.06 -0.20 0.13 -0.10 0.27 -0.18 0.04 -0.20 0.19 4 1 0.06 -0.20 0.13 -0.10 0.28 -0.20 -0.07 0.19 -0.04 5 6 0.21 0.09 -0.13 0.10 0.00 -0.02 -0.16 -0.10 0.07 6 1 0.20 0.09 -0.12 0.15 0.14 -0.14 -0.30 -0.07 0.20 7 1 0.20 0.09 -0.12 -0.17 -0.03 0.06 -0.21 -0.04 0.18 8 1 0.20 0.08 -0.12 0.12 0.12 -0.15 0.02 0.04 0.02 9 6 -0.09 0.18 0.16 -0.02 0.04 0.10 -0.10 0.23 0.17 10 1 -0.09 0.17 0.15 -0.11 0.19 0.07 -0.08 0.14 0.15 11 1 -0.09 0.18 0.15 0.05 -0.09 -0.14 -0.15 0.26 0.25 12 1 -0.08 0.18 0.15 -0.09 0.23 0.10 -0.12 0.20 0.21 13 6 -0.18 -0.07 -0.17 -0.09 -0.08 -0.07 0.10 0.01 0.03 14 1 -0.17 -0.07 -0.16 -0.18 0.00 -0.22 -0.15 -0.03 -0.06 15 1 -0.17 -0.06 -0.17 0.10 0.09 0.08 0.03 0.06 0.14 16 1 -0.18 -0.07 -0.16 -0.21 0.01 -0.20 0.18 0.12 0.24 17 15 0.00 0.00 0.00 0.06 -0.13 0.10 0.08 -0.07 -0.14 13 14 15 A A A Frequencies -- 754.8673 820.2875 821.7707 Red. masses -- 3.5903 1.1712 1.1712 Frc consts -- 1.2054 0.4643 0.4660 IR Inten -- 4.2936 0.0040 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.06 0.02 0.01 -0.04 -0.02 -0.01 2 1 -0.02 0.27 -0.16 -0.02 -0.27 0.19 -0.01 0.22 -0.12 3 1 0.09 0.01 0.04 -0.13 -0.07 0.00 0.11 0.00 0.05 4 1 0.10 -0.11 0.14 -0.17 0.21 -0.21 0.10 -0.11 0.14 5 6 0.18 0.07 -0.15 -0.04 0.01 -0.06 0.01 -0.05 -0.02 6 1 0.06 0.04 0.00 -0.28 -0.18 0.28 -0.16 0.07 0.11 7 1 0.25 0.13 -0.10 0.33 0.13 -0.04 -0.16 0.03 0.16 8 1 0.33 0.14 -0.14 0.17 -0.01 0.09 0.27 0.19 -0.14 9 6 -0.07 0.03 0.04 0.02 0.01 0.00 0.07 0.02 0.01 10 1 -0.05 0.24 0.21 0.00 -0.07 -0.07 0.01 -0.25 -0.26 11 1 0.06 0.08 0.04 -0.03 -0.02 -0.01 -0.14 -0.10 -0.06 12 1 0.12 -0.08 -0.11 -0.06 0.05 0.07 -0.24 0.24 0.24 13 6 0.19 0.06 0.20 -0.03 -0.04 0.05 -0.04 0.05 0.02 14 1 0.24 0.11 0.18 0.15 0.13 -0.04 0.34 0.03 0.25 15 1 0.30 0.11 0.23 0.31 0.12 0.11 -0.09 -0.14 -0.23 16 1 0.12 0.06 0.08 -0.26 -0.04 -0.35 -0.03 -0.17 -0.14 17 15 -0.15 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.4719 970.9393 972.4370 Red. masses -- 1.1709 1.3003 1.3002 Frc consts -- 0.4667 0.7222 0.7244 IR Inten -- 0.0017 0.0029 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.06 0.06 -0.01 -0.05 0.05 0.05 0.05 2 1 -0.14 0.22 0.02 -0.09 -0.01 0.11 0.07 -0.34 0.16 3 1 0.08 -0.32 0.32 -0.02 -0.25 0.19 -0.15 0.12 -0.17 4 1 -0.08 0.28 0.00 -0.13 0.30 -0.13 -0.09 0.04 -0.18 5 6 -0.02 0.05 0.01 0.05 -0.04 0.06 0.00 -0.07 -0.05 6 1 0.07 -0.10 -0.03 0.18 0.17 -0.18 -0.20 0.03 0.14 7 1 0.21 0.00 -0.16 -0.32 -0.11 0.10 -0.10 0.04 0.16 8 1 -0.19 -0.17 0.15 -0.05 0.07 -0.12 0.30 0.17 -0.14 9 6 0.00 -0.05 0.06 -0.06 0.02 -0.06 -0.05 -0.05 0.03 10 1 -0.14 0.28 0.04 0.07 -0.01 0.13 -0.10 0.31 0.19 11 1 0.16 -0.25 -0.34 -0.02 0.22 0.23 0.18 -0.10 -0.15 12 1 -0.04 0.24 -0.02 0.15 -0.29 -0.15 0.11 -0.01 -0.16 13 6 -0.01 0.03 0.00 -0.06 0.03 0.05 0.01 0.07 -0.03 14 1 0.13 -0.02 0.14 0.29 0.09 0.17 0.07 -0.07 0.17 15 1 -0.12 -0.10 -0.15 0.06 -0.05 -0.12 -0.27 -0.14 -0.21 16 1 0.05 -0.07 0.02 -0.15 -0.14 -0.23 0.18 -0.05 0.17 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 -- 1012.1631 1012.8764 1013.6340 Red. masses -- 1.5997 1.5948 1.5912 Frc consts -- 0.9656 0.9640 0.9632 IR Inten -- 77.6117 77.6440 77.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.06 -0.04 -0.02 0.04 0.07 0.05 0.05 2 1 0.13 -0.08 -0.09 0.07 -0.02 -0.07 0.06 -0.38 0.21 3 1 -0.03 0.30 -0.25 0.04 0.12 -0.08 -0.20 0.06 -0.13 4 1 0.08 -0.27 0.04 0.10 -0.24 0.11 -0.13 0.09 -0.24 5 6 -0.04 0.08 0.02 0.02 -0.04 0.05 0.05 0.03 0.07 6 1 0.10 -0.15 -0.03 0.08 0.13 -0.09 0.31 0.12 -0.26 7 1 0.23 0.00 -0.21 -0.28 -0.09 0.11 -0.16 -0.13 -0.06 8 1 -0.28 -0.21 0.21 -0.05 0.06 -0.10 -0.25 -0.05 -0.02 9 6 -0.04 0.03 0.00 -0.02 -0.07 0.07 0.08 0.02 0.04 10 1 0.01 0.06 0.11 -0.16 0.33 0.11 -0.02 -0.16 -0.25 11 1 0.00 0.11 0.11 0.20 -0.22 -0.28 -0.12 -0.14 -0.11 12 1 0.04 -0.08 -0.04 0.04 0.18 -0.09 -0.22 0.28 0.25 13 6 -0.06 0.07 0.04 -0.03 -0.06 0.07 0.03 0.02 0.01 14 1 0.35 0.06 0.27 0.09 0.14 -0.10 0.03 -0.01 0.05 15 1 -0.05 -0.13 -0.25 0.34 0.12 0.15 -0.01 0.00 0.01 16 1 -0.06 -0.20 -0.16 -0.26 0.00 -0.29 0.07 0.01 0.08 17 15 0.06 -0.07 -0.04 0.02 0.06 -0.07 -0.07 -0.03 -0.05 22 23 24 A A A Frequencies -- 1358.1742 1360.5190 1362.3593 Red. masses -- 1.2065 1.2064 1.2063 Frc consts -- 1.3112 1.3157 1.3191 IR Inten -- 20.6816 20.9646 21.2539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.03 0.02 -0.06 0.04 0.02 -0.06 0.03 2 1 0.00 -0.20 0.06 0.02 0.32 -0.11 -0.01 0.28 -0.08 3 1 0.04 -0.11 0.17 -0.03 0.19 -0.28 -0.03 0.16 -0.25 4 1 0.12 -0.13 0.09 -0.21 0.24 -0.13 -0.17 0.22 -0.09 5 6 -0.04 -0.02 0.02 -0.08 -0.04 0.05 0.02 0.00 -0.01 6 1 0.10 0.04 -0.15 0.25 0.12 -0.35 -0.07 0.00 0.08 7 1 0.18 0.02 -0.04 0.42 0.01 -0.13 -0.09 0.01 0.05 8 1 0.14 0.12 -0.04 0.31 0.30 -0.12 -0.08 -0.07 0.02 9 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.04 -0.08 -0.06 10 1 0.01 0.04 0.04 -0.01 -0.10 -0.06 -0.02 0.42 0.20 11 1 0.00 0.03 0.05 0.04 -0.04 -0.09 -0.13 0.19 0.41 12 1 -0.04 0.03 0.02 0.08 -0.05 -0.06 -0.31 0.30 0.16 13 6 -0.08 -0.03 -0.08 0.00 0.00 0.01 -0.02 -0.01 -0.02 14 1 0.44 -0.01 0.22 -0.01 0.02 -0.02 0.10 0.00 0.04 15 1 0.32 0.30 0.23 0.00 -0.02 -0.02 0.06 0.07 0.07 16 1 0.21 0.06 0.45 -0.01 0.00 -0.01 0.04 0.04 0.10 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 -- 1388.1735 1452.8668 1453.6854 Red. masses -- 1.1844 1.0494 1.0491 Frc consts -- 1.3448 1.3050 1.3061 IR Inten -- 0.0579 0.0019 0.0112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 -0.02 0.01 0.02 -0.03 -0.02 -0.01 2 1 -0.01 -0.28 0.08 0.27 -0.09 -0.25 0.04 -0.23 0.00 3 1 0.04 -0.16 0.24 0.20 -0.01 0.16 0.37 0.19 -0.02 4 1 0.17 -0.20 0.10 -0.15 0.01 -0.20 -0.02 0.30 0.21 5 6 -0.05 -0.02 0.03 0.02 -0.01 0.02 0.01 -0.02 0.01 6 1 0.16 0.07 -0.23 -0.15 0.13 0.13 -0.12 0.21 0.06 7 1 0.27 0.01 -0.08 0.11 -0.11 -0.18 0.14 0.01 -0.02 8 1 0.20 0.19 -0.08 -0.21 0.12 -0.26 -0.18 0.02 -0.15 9 6 0.02 -0.05 -0.04 -0.02 0.01 -0.02 0.02 0.00 0.01 10 1 -0.01 0.28 0.13 0.20 -0.11 0.25 -0.14 0.15 -0.14 11 1 -0.08 0.13 0.27 0.20 0.01 -0.12 -0.25 -0.07 0.03 12 1 -0.21 0.20 0.11 -0.16 -0.02 0.16 0.10 -0.11 -0.04 13 6 0.04 0.01 0.04 0.02 -0.01 -0.02 -0.01 0.03 -0.01 14 1 -0.23 0.01 -0.12 0.08 -0.15 0.19 -0.24 -0.21 0.14 15 1 -0.16 -0.16 -0.12 -0.26 0.09 0.25 0.19 0.12 0.03 16 1 -0.11 -0.03 -0.23 -0.13 0.15 -0.15 0.13 -0.38 -0.08 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 -- 1454.1085 1460.6772 1461.6748 Red. masses -- 1.0490 1.0434 1.0433 Frc consts -- 1.3068 1.3116 1.3133 IR Inten -- 0.0113 0.0081 0.0197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.02 0.00 -0.02 0.01 0.02 0.02 2 1 0.19 0.02 -0.19 -0.24 0.11 0.22 0.06 0.17 -0.10 3 1 0.02 -0.08 0.13 -0.22 -0.01 -0.14 -0.24 -0.17 0.08 4 1 -0.10 -0.10 -0.22 0.13 -0.05 0.15 -0.03 -0.25 -0.25 5 6 0.00 -0.03 -0.02 0.02 -0.01 0.02 0.00 -0.02 -0.02 6 1 -0.04 0.31 -0.11 -0.17 0.19 0.13 -0.04 0.29 -0.09 7 1 0.15 0.23 0.29 0.15 -0.07 -0.14 0.14 0.20 0.24 8 1 -0.08 -0.17 0.11 -0.24 0.10 -0.26 -0.10 -0.15 0.09 9 6 0.02 0.02 -0.02 -0.02 0.01 -0.02 -0.02 -0.02 0.01 10 1 0.05 0.17 0.15 0.22 -0.14 0.27 -0.04 -0.14 -0.13 11 1 -0.27 -0.18 -0.16 0.25 0.02 -0.12 0.21 0.14 0.13 12 1 -0.08 -0.34 0.23 -0.18 0.01 0.16 0.07 0.27 -0.19 13 6 -0.01 -0.01 0.02 -0.02 0.01 0.02 0.00 0.03 -0.01 14 1 0.03 0.18 -0.19 -0.11 0.09 -0.15 -0.18 -0.23 0.18 15 1 0.12 -0.11 -0.19 0.26 -0.06 -0.22 0.09 0.13 0.11 16 1 0.04 0.04 0.14 0.14 -0.19 0.12 0.07 -0.29 -0.12 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 -- 1480.2022 1480.6416 1480.9854 Red. masses -- 1.0411 1.0413 1.0410 Frc consts -- 1.3440 1.3449 1.3452 IR Inten -- 25.6869 25.5482 25.6499 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 2 1 -0.23 0.19 0.19 -0.17 -0.04 0.19 -0.07 -0.15 0.11 3 1 -0.34 -0.07 -0.13 -0.01 0.07 -0.12 0.21 0.17 -0.10 4 1 0.13 -0.16 0.07 0.11 0.08 0.22 0.04 0.24 0.24 5 6 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.02 0.00 -0.03 6 1 0.02 -0.02 -0.02 -0.15 0.42 0.00 0.15 0.03 -0.21 7 1 0.00 0.00 0.00 0.25 0.16 0.15 -0.06 0.22 0.33 8 1 0.03 0.01 0.01 -0.26 -0.09 -0.08 0.17 -0.21 0.32 9 6 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.02 0.01 -0.02 10 1 0.01 0.20 0.11 -0.11 -0.01 -0.17 0.23 -0.17 0.27 11 1 -0.29 -0.18 -0.15 -0.02 0.04 0.09 0.29 0.03 -0.13 12 1 -0.04 -0.33 0.19 0.12 0.08 -0.15 -0.19 0.04 0.16 13 6 0.02 0.01 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 14 1 -0.02 -0.27 0.28 0.25 0.12 -0.02 -0.04 -0.09 0.09 15 1 -0.17 0.16 0.29 -0.30 -0.07 0.07 -0.05 0.05 0.08 16 1 -0.08 -0.04 -0.21 -0.17 0.39 0.00 -0.02 -0.04 -0.09 17 15 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3063.5239 3063.6211 3064.0256 Red. masses -- 1.0331 1.0330 1.0331 Frc consts -- 5.7125 5.7127 5.7144 IR Inten -- 4.8496 4.8365 4.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 -0.34 -0.13 -0.32 0.13 0.05 0.13 0.01 0.01 0.01 3 1 -0.17 0.34 0.30 0.06 -0.13 -0.11 0.01 -0.01 -0.01 4 1 0.39 0.17 -0.23 -0.15 -0.06 0.09 -0.02 -0.01 0.01 5 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 0.02 6 1 0.05 0.02 0.05 -0.19 -0.07 -0.18 0.27 0.10 0.26 7 1 -0.02 0.05 -0.04 0.07 -0.22 0.15 -0.10 0.31 -0.21 8 1 0.03 -0.05 -0.04 -0.10 0.20 0.17 0.13 -0.28 -0.23 9 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.03 0.02 10 1 -0.04 -0.02 0.03 0.19 0.08 -0.11 0.34 0.15 -0.20 11 1 -0.01 0.04 -0.03 0.06 -0.18 0.13 0.11 -0.34 0.23 12 1 0.04 0.01 0.04 -0.16 -0.06 -0.15 -0.30 -0.11 -0.28 13 6 0.02 0.01 0.02 0.02 0.01 0.02 0.00 0.00 0.00 14 1 0.11 -0.21 -0.18 0.15 -0.29 -0.25 0.00 -0.01 0.00 15 1 -0.07 0.24 -0.16 -0.10 0.34 -0.22 0.00 0.01 -0.01 16 1 -0.24 -0.10 0.15 -0.33 -0.14 0.20 -0.02 -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 -- 3065.8689 3156.8343 3157.0492 Red. masses -- 1.0333 1.1058 1.1049 Frc consts -- 5.7224 6.4927 6.4881 IR Inten -- 0.0444 0.0514 0.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.04 -0.03 -0.03 -0.06 -0.01 0.01 2 1 0.17 0.07 0.16 0.35 0.12 0.33 0.24 0.09 0.23 3 1 0.09 -0.18 -0.15 -0.11 0.20 0.17 0.04 -0.11 -0.09 4 1 -0.20 -0.08 0.12 0.18 0.07 -0.12 0.39 0.17 -0.24 5 6 -0.02 -0.01 0.01 0.00 0.04 0.02 0.00 0.01 0.00 6 1 0.22 0.08 0.21 -0.13 -0.04 -0.12 0.02 0.01 0.02 7 1 -0.08 0.25 -0.17 0.05 -0.14 0.10 0.02 -0.05 0.03 8 1 0.11 -0.23 -0.19 0.13 -0.26 -0.22 0.01 -0.02 -0.02 9 6 0.01 -0.02 -0.02 0.03 0.02 -0.01 0.02 -0.02 0.04 10 1 -0.25 -0.11 0.15 -0.28 -0.12 0.17 0.08 0.03 -0.04 11 1 -0.08 0.25 -0.17 0.05 -0.13 0.09 -0.10 0.30 -0.20 12 1 0.22 0.08 0.20 -0.12 -0.04 -0.12 -0.20 -0.08 -0.19 13 6 0.02 0.01 0.02 0.00 -0.04 0.02 0.03 0.02 -0.04 14 1 0.10 -0.20 -0.17 -0.06 0.11 0.10 -0.06 0.13 0.10 15 1 -0.07 0.22 -0.15 -0.10 0.31 -0.21 0.09 -0.26 0.17 16 1 -0.22 -0.09 0.14 0.19 0.07 -0.11 -0.40 -0.17 0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.3225 3157.6053 3157.8019 Red. masses -- 1.1047 1.1038 1.1038 Frc consts -- 6.4881 6.4843 6.4853 IR Inten -- 0.0172 0.0171 0.0176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.00 0.00 0.00 2 1 0.26 0.09 0.24 0.03 0.01 0.01 -0.02 -0.01 -0.02 3 1 -0.14 0.27 0.22 -0.16 0.34 0.28 0.01 -0.01 -0.01 4 1 -0.01 -0.01 0.00 -0.35 -0.16 0.21 -0.01 0.00 0.01 5 6 0.03 -0.03 0.03 -0.02 0.04 0.00 0.02 0.02 0.05 6 1 -0.23 -0.09 -0.21 0.00 0.01 0.00 -0.33 -0.12 -0.30 7 1 -0.11 0.37 -0.25 0.08 -0.27 0.18 -0.03 0.10 -0.06 8 1 -0.04 0.09 0.09 0.12 -0.23 -0.20 0.13 -0.24 -0.20 9 6 0.00 0.01 -0.01 -0.01 -0.04 0.04 -0.05 0.00 -0.03 10 1 -0.03 -0.01 0.01 0.30 0.12 -0.18 0.23 0.10 -0.15 11 1 0.02 -0.07 0.05 -0.12 0.37 -0.24 0.05 -0.18 0.12 12 1 0.04 0.02 0.04 -0.06 -0.03 -0.05 0.36 0.14 0.34 13 6 -0.02 0.05 0.01 0.00 0.01 0.00 0.03 -0.01 -0.03 14 1 0.16 -0.32 -0.28 0.03 -0.05 -0.05 -0.12 0.26 0.22 15 1 0.10 -0.32 0.23 0.02 -0.05 0.04 0.00 0.01 -0.01 16 1 0.03 0.02 -0.02 0.00 0.00 0.00 -0.28 -0.12 0.16 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 -- 3159.3552 3159.5234 3159.5850 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4959 6.4966 6.4969 IR Inten -- 3.6828 3.6911 3.6545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 -0.02 -0.04 -0.04 -0.01 0.00 2 1 0.10 0.04 0.10 0.16 0.05 0.14 0.21 0.07 0.20 3 1 -0.01 0.01 0.01 -0.16 0.32 0.27 0.01 -0.03 -0.02 4 1 0.12 0.05 -0.08 -0.18 -0.09 0.11 0.26 0.11 -0.16 5 6 0.02 -0.04 0.01 -0.01 -0.04 -0.04 -0.03 0.01 -0.04 6 1 -0.06 -0.03 -0.06 0.29 0.10 0.26 0.26 0.10 0.24 7 1 -0.10 0.32 -0.22 -0.01 0.01 -0.02 0.09 -0.28 0.19 8 1 -0.11 0.21 0.19 -0.16 0.31 0.26 -0.01 0.01 0.00 9 6 -0.02 -0.04 0.03 -0.01 0.01 -0.02 -0.06 -0.01 -0.02 10 1 0.34 0.14 -0.21 -0.08 -0.03 0.04 0.27 0.12 -0.18 11 1 -0.11 0.32 -0.21 0.05 -0.16 0.10 0.03 -0.14 0.09 12 1 0.02 0.00 0.03 0.09 0.04 0.08 0.36 0.13 0.34 13 6 0.00 -0.05 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.02 14 1 -0.07 0.12 0.12 -0.14 0.29 0.24 0.09 -0.19 -0.16 15 1 -0.13 0.38 -0.26 -0.01 0.04 -0.04 0.02 -0.06 0.04 16 1 0.24 0.09 -0.14 -0.27 -0.12 0.16 0.17 0.08 -0.10 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 -- 545.56091 545.56394 545.57949 X 0.99848 0.05434 0.00970 Y -0.05443 0.99847 0.00968 Z -0.00916 -0.01019 0.99991 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): 3.30805 3.30803 3.30793 Zero-point vibrational energy 400839.4 (Joules/Mol) 95.80291 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.08 265.82 276.16 283.76 316.27 (Kelvin) 318.51 385.46 386.08 388.47 883.01 1083.92 1085.80 1086.08 1180.21 1182.34 1183.35 1396.96 1399.12 1456.28 1457.30 1458.39 1954.11 1957.48 1960.13 1997.27 2090.35 2091.53 2092.14 2101.59 2103.02 2129.68 2130.31 2130.80 4407.72 4407.86 4408.44 4411.10 4541.97 4542.28 4542.68 4543.08 4543.37 4545.60 4545.84 4545.93 Zero-point correction= 0.152672 (Hartree/Particle) Thermal correction to Energy= 0.161219 Thermal correction to Enthalpy= 0.162163 Thermal correction to Gibbs Free Energy= 0.121101 Sum of electronic and zero-point Energies= -500.674339 Sum of electronic and thermal Energies= -500.665792 Sum of electronic and thermal Enthalpies= -500.664848 Sum of electronic and thermal Free Energies= -500.705910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.166 30.323 86.423 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.389 24.362 20.396 Vibration 1 0.620 1.898 2.618 Vibration 2 0.631 1.861 2.280 Vibration 3 0.634 1.851 2.209 Vibration 4 0.637 1.844 2.159 Vibration 5 0.647 1.811 1.961 Vibration 6 0.648 1.809 1.948 Vibration 7 0.673 1.732 1.610 Vibration 8 0.673 1.731 1.607 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.198493D-55 -55.702255 -128.259182 Total V=0 0.332417D+15 14.521684 33.437412 Vib (Bot) 0.402832D-68 -68.394876 -157.485023 Vib (Bot) 1 0.131197D+01 0.117925 0.271531 Vib (Bot) 2 0.108531D+01 0.035555 0.081867 Vib (Bot) 3 0.104198D+01 0.017859 0.041122 Vib (Bot) 4 0.101209D+01 0.005221 0.012021 Vib (Bot) 5 0.899920D+00 -0.045796 -0.105449 Vib (Bot) 6 0.892989D+00 -0.049154 -0.113181 Vib (Bot) 7 0.722136D+00 -0.141381 -0.325541 Vib (Bot) 8 0.720817D+00 -0.142175 -0.327371 Vib (Bot) 9 0.715778D+00 -0.145222 -0.334385 Vib (Bot) 10 0.239860D+00 -0.620042 -1.427699 Vib (V=0) 0.674625D+02 1.829062 4.211571 Vib (V=0) 1 0.190402D+01 0.279671 0.643967 Vib (V=0) 2 0.169495D+01 0.229157 0.527652 Vib (V=0) 3 0.165573D+01 0.218991 0.504245 Vib (V=0) 4 0.162886D+01 0.211885 0.487883 Vib (V=0) 5 0.152949D+01 0.184548 0.424936 Vib (V=0) 6 0.152344D+01 0.182825 0.420971 Vib (V=0) 7 0.137834D+01 0.139356 0.320880 Vib (V=0) 8 0.137726D+01 0.139014 0.320092 Vib (V=0) 9 0.137312D+01 0.137708 0.317085 Vib (V=0) 10 0.105456D+01 0.023070 0.053120 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144251D+06 5.159120 11.879313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031982 -0.000015330 0.000068041 2 1 0.000005488 0.000016297 -0.000024703 3 1 0.000007402 -0.000039460 0.000008302 4 1 -0.000013448 -0.000048515 0.000003504 5 6 0.000041030 0.000040232 0.000005811 6 1 0.000019818 0.000001223 0.000022150 7 1 -0.000001370 0.000026818 -0.000066590 8 1 0.000026204 -0.000008979 -0.000036654 9 6 0.000005876 0.000028332 0.000051178 10 1 -0.000034717 0.000020969 0.000016713 11 1 0.000000020 0.000059867 0.000022684 12 1 0.000010709 0.000035486 0.000048637 13 6 -0.000024690 0.000018479 0.000049594 14 1 -0.000019932 -0.000033489 -0.000073897 15 1 0.000036156 0.000031749 0.000005955 16 1 -0.000025928 -0.000033930 0.000012681 17 15 -0.000064599 -0.000099751 -0.000113407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113407 RMS 0.000038966 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 --- 0.00091 0.00137 0.00147 0.00154 0.00410 Eigenvalues --- 0.00416 0.00706 0.00710 0.00719 0.03857 Eigenvalues --- 0.03870 0.03878 0.03914 0.05219 0.05225 Eigenvalues --- 0.05233 0.06175 0.06191 0.09884 0.09885 Eigenvalues --- 0.09890 0.10166 0.10169 0.10175 0.11139 Eigenvalues --- 0.11150 0.15955 0.15984 0.16010 0.20322 Eigenvalues --- 0.35703 0.35747 0.35770 0.56654 0.64864 Eigenvalues --- 0.64930 0.65040 0.72707 0.72727 0.72736 Eigenvalues --- 0.83482 0.83510 0.83547 0.86504 0.86510 Angle between quadratic step and forces= 78.01 degrees. Linear search not attempted -- first point. TrRot= -0.000081 -0.000187 -0.000084 -0.000001 -0.000059 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.88720 0.00003 0.00000 0.00114 0.00117 -0.88603 Y1 2.75114 -0.00002 0.00000 -0.00011 -0.00029 2.75084 Z1 -1.85191 0.00007 0.00000 0.00086 0.00072 -1.85119 X2 -2.34692 0.00001 0.00000 0.00154 0.00165 -2.34527 Y2 2.23781 0.00002 0.00000 0.00230 0.00212 2.23993 Z2 -3.22105 -0.00002 0.00000 -0.00048 -0.00071 -3.22176 X3 -1.62040 0.00001 0.00000 0.00164 0.00160 -1.61880 Y3 4.23008 -0.00004 0.00000 -0.00091 -0.00109 4.22899 Z3 -0.60933 0.00001 0.00000 0.00198 0.00180 -0.60753 X4 0.75966 -0.00001 0.00000 0.00211 0.00221 0.76187 Y4 3.47902 -0.00005 0.00000 -0.00070 -0.00089 3.47813 Z4 -2.86525 0.00000 0.00000 0.00216 0.00212 -2.86313 X5 -2.75071 0.00004 0.00000 -0.00023 -0.00042 -2.75113 Y5 -1.18613 0.00004 0.00000 -0.00022 -0.00040 -1.18653 Z5 1.67697 0.00001 0.00000 -0.00083 -0.00108 1.67589 X6 -4.22258 0.00002 0.00000 -0.00368 -0.00378 -4.22636 Y6 -1.71844 0.00000 0.00000 0.00763 0.00745 -1.71099 Z6 0.32824 0.00002 0.00000 -0.00005 -0.00039 0.32786 X7 -2.23259 0.00000 0.00000 -0.00211 -0.00236 -2.23495 Y7 -2.84359 0.00003 0.00000 -0.00531 -0.00550 -2.84909 Z7 2.79644 -0.00007 0.00000 -0.00779 -0.00801 2.78843 X8 -3.49017 0.00003 0.00000 0.00545 0.00519 -3.48498 Y8 0.27351 -0.00001 0.00000 -0.00271 -0.00289 0.27062 Z8 2.93852 -0.00004 0.00000 0.00519 0.00490 2.94342 X9 1.20923 0.00001 0.00000 0.00044 0.00048 1.20971 Y9 -2.44292 0.00003 0.00000 0.00000 -0.00019 -2.44310 Z9 -2.08694 0.00005 0.00000 0.00020 0.00018 -2.08676 X10 2.86579 -0.00003 0.00000 -0.00749 -0.00739 2.85841 Y10 -1.74346 0.00002 0.00000 0.00535 0.00516 -1.73830 Z10 -3.10448 0.00002 0.00000 -0.00886 -0.00877 -3.11325 X11 1.74845 0.00000 0.00000 0.01285 0.01283 1.76128 Y11 -4.10620 0.00006 0.00000 0.00545 0.00526 -4.10094 Z11 -0.98623 0.00002 0.00000 0.00213 0.00215 -0.98408 X12 -0.24214 0.00001 0.00000 -0.00351 -0.00339 -0.24554 Y12 -2.98286 0.00004 0.00000 -0.00932 -0.00951 -2.99236 Z12 -3.45473 0.00005 0.00000 0.00827 0.00817 -3.44656 X13 2.42870 -0.00002 0.00000 -0.00140 -0.00161 2.42709 Y13 0.87790 0.00002 0.00000 0.00010 -0.00009 0.87780 Z13 2.26188 0.00005 0.00000 -0.00009 -0.00003 2.26185 X14 1.71576 -0.00002 0.00000 -0.00088 -0.00116 1.71460 Y14 2.34868 -0.00003 0.00000 0.00545 0.00526 2.35394 Z14 3.52573 -0.00007 0.00000 -0.00632 -0.00630 3.51943 X15 2.97337 0.00004 0.00000 -0.00499 -0.00527 2.96810 Y15 -0.76846 0.00003 0.00000 0.00311 0.00292 -0.76554 Z15 3.38512 0.00001 0.00000 0.00596 0.00606 3.39118 X16 4.09206 -0.00003 0.00000 0.00095 0.00079 4.09285 Y16 1.59386 -0.00003 0.00000 -0.00595 -0.00614 1.58772 Z16 1.26715 0.00001 0.00000 -0.00034 -0.00018 1.26697 X17 -0.00003 -0.00006 0.00000 -0.00045 -0.00054 -0.00056 Y17 0.00001 -0.00010 0.00000 -0.00099 -0.00118 -0.00117 Z17 -0.00001 -0.00011 0.00000 -0.00056 -0.00065 -0.00066 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012827 0.001800 NO RMS Displacement 0.004353 0.001200 NO Predicted change in Energy=-9.121225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| BD817|03-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=ful l||Title Card Required||1,1|C,-0.469486,1.455839,-0.979987|H,-1.241936 ,1.184197,-1.704505|H,-0.857479,2.23846,-0.322445|H,0.401996,1.841018, -1.516226|C,-1.455614,-0.627671,0.887416|H,-2.234494,-0.909359,0.17369 8|H,-1.181438,-1.504763,1.47981|H,-1.846918,0.144734,1.555|C,0.639899, -1.292736,-1.104363|H,1.516513,-0.922598,-1.64282|H,0.92524,-2.17291,- 0.52189|H,-0.128136,-1.578459,-1.828165|C,1.285212,0.464563,1.196936|H ,0.907941,1.24287,1.865737|H,1.57344,-0.406653,1.79133|H,2.165426,0.84 3434,0.670549|P,-0.000015,0.000004,-0.000006||Version=EM64W-G09RevD.01 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75,0.00011341|||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 16:03:43 2019.