Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63902/Gau-23340.inp -scrdir=/home/scan-user-1/run/63902/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23341. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 18-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2711510.cx1b/rwf --------------------------------------- # freq rhf/6-31g geom=connectivity test --------------------------------------- 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=6,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Frequency analysis ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.59181 -0.89716 -0.00411 H -1.57995 -1.51889 0.87712 H 0.48195 1.48976 1.23368 C 0.85283 -0.86111 -0.0042 H -1.28924 1.48244 -1.20517 C -0.39525 0.8688 1.23844 H -1.28929 1.47034 1.21958 H 0.82385 -1.48055 0.87942 H -0.39738 0.23408 2.11042 C -0.39556 0.8806 -1.23013 H -0.39845 0.25432 -2.10821 H 0.48192 1.50111 -1.21993 H 0.82398 -1.47205 -0.89373 N -0.38028 -0.00127 -0.00008 O 1.92972 0.03063 0.00032 H 2.80259 -0.35047 -0.00291 H -1.58023 -1.51056 -0.89118 H -2.4768 -0.28248 -0.00108 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 -1.591808 -0.897160 -0.004113 2 1 0 -1.579953 -1.518886 0.877118 3 1 0 0.481950 1.489758 1.233681 4 6 0 0.852828 -0.861109 -0.004196 5 1 0 -1.289238 1.482437 -1.205165 6 6 0 -0.395247 0.868799 1.238435 7 1 0 -1.289289 1.470338 1.219575 8 1 0 0.823845 -1.480554 0.879424 9 1 0 -0.397379 0.234077 2.110419 10 6 0 -0.395560 0.880603 -1.230125 11 1 0 -0.398452 0.254320 -2.108209 12 1 0 0.481917 1.501109 -1.219935 13 1 0 0.823977 -1.472046 -0.893727 14 7 0 -0.380283 -0.001270 -0.000078 15 8 0 1.929722 0.030632 0.000316 16 1 0 2.802586 -0.350472 -0.002908 17 1 0 -1.580234 -1.510558 -0.891177 18 1 0 -2.476801 -0.282484 -0.001076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078542 0.000000 3 H 3.395583 3.664767 0.000000 4 C 2.444902 2.669796 2.682623 0.000000 5 H 2.682640 3.664472 3.014155 3.394552 0.000000 6 C 2.468663 2.689817 1.074750 2.468685 2.673378 7 H 2.682159 3.022784 1.771402 3.394396 2.424770 8 H 2.637492 2.404105 3.010838 1.079507 4.194037 9 H 2.679105 2.447936 1.765963 2.689618 3.653343 10 C 2.468715 3.405996 2.685411 2.468792 1.077723 11 H 2.679034 3.667749 3.670101 2.690122 1.765576 12 H 3.395623 4.215366 2.453642 2.682475 1.771315 13 H 2.637788 2.986129 3.662667 1.079510 3.645770 14 N 1.506794 2.124109 2.118672 1.503297 2.116559 15 O 3.641702 3.935430 2.397140 1.398186 3.731303 16 H 4.428269 4.620204 3.209509 2.015517 4.641982 17 H 1.078552 1.768315 4.215391 2.669890 3.023456 18 H 1.077520 1.761888 3.663287 3.379533 2.444398 6 7 8 9 10 6 C 0.000000 7 H 1.077737 0.000000 8 H 2.671055 3.645381 0.000000 9 H 1.078533 1.765630 2.438585 0.000000 10 C 2.468588 2.673494 3.392964 3.402533 0.000000 11 H 3.402590 3.653278 3.664662 4.218677 1.078550 12 H 2.685669 3.014851 3.662586 3.670121 1.074755 13 H 3.392960 4.193991 1.773171 3.664350 2.671215 14 N 1.513657 2.116477 2.100412 2.123647 1.513588 15 O 2.764226 3.731136 2.068690 3.147908 2.764665 16 H 3.640562 4.642548 2.443565 3.879127 3.640020 17 H 3.405992 3.664105 2.985887 3.667762 2.689979 18 H 2.682295 2.443882 3.620071 3.008196 2.682331 11 12 13 14 15 11 H 0.000000 12 H 1.765945 0.000000 13 H 2.439188 3.010493 0.000000 14 N 2.123646 2.118628 2.100484 0.000000 15 O 3.149017 2.397385 2.068822 2.310225 0.000000 16 H 3.878751 3.208584 2.442618 3.201969 0.952440 17 H 2.447973 3.664790 2.404521 2.124121 3.935711 18 H 3.007940 3.663446 3.620362 2.115294 4.417634 16 17 18 16 H 0.000000 17 H 4.619949 0.000000 18 H 5.279825 1.761896 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 1.591808 0.897160 -0.004113 2 1 0 1.579953 1.518886 0.877118 3 1 0 -0.481950 -1.489758 1.233681 4 6 0 -0.852828 0.861109 -0.004196 5 1 0 1.289238 -1.482437 -1.205165 6 6 0 0.395247 -0.868799 1.238435 7 1 0 1.289289 -1.470338 1.219575 8 1 0 -0.823845 1.480554 0.879424 9 1 0 0.397379 -0.234077 2.110419 10 6 0 0.395560 -0.880603 -1.230125 11 1 0 0.398452 -0.254320 -2.108209 12 1 0 -0.481917 -1.501109 -1.219935 13 1 0 -0.823977 1.472046 -0.893727 14 7 0 0.380283 0.001270 -0.000078 15 8 0 -1.929722 -0.030632 0.000316 16 1 0 -2.802586 0.350473 -0.002908 17 1 0 1.580234 1.510558 -0.891177 18 1 0 2.476801 0.282484 -0.001076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6000494 2.7516867 2.7444085 Standard basis: 6-31G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 180 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.0329535156 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=5585481. SCF Done: E(RHF) = -287.410705728 A.U. after 11 cycles Convg = 0.7791D-08 -V/T = 1.9990 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 78 NOA= 25 NOB= 25 NVA= 53 NVB= 53 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=5548624. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 4.42D-14 3.33D-08 XBig12= 1.06D+01 8.68D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.42D-14 3.33D-08 XBig12= 3.82D-01 1.49D-01. 3 vectors produced by pass 2 Test12= 4.42D-14 3.33D-08 XBig12= 3.98D-02 3.29D-02. 3 vectors produced by pass 3 Test12= 4.42D-14 3.33D-08 XBig12= 2.34D-03 1.04D-02. 3 vectors produced by pass 4 Test12= 4.42D-14 3.33D-08 XBig12= 1.43D-04 2.00D-03. 3 vectors produced by pass 5 Test12= 4.42D-14 3.33D-08 XBig12= 1.17D-05 6.19D-04. 3 vectors produced by pass 6 Test12= 4.42D-14 3.33D-08 XBig12= 2.77D-07 1.56D-04. 3 vectors produced by pass 7 Test12= 4.42D-14 3.33D-08 XBig12= 3.50D-09 2.10D-05. 3 vectors produced by pass 8 Test12= 4.42D-14 3.33D-08 XBig12= 7.48D-11 1.72D-06. 2 vectors produced by pass 9 Test12= 4.42D-14 3.33D-08 XBig12= 5.07D-12 3.62D-07. 1 vectors produced by pass 10 Test12= 4.42D-14 3.33D-08 XBig12= 8.17D-14 5.88D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 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=5549002. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 51 vectors produced by pass 0 Test12= 2.32D-15 1.75D-09 XBig12= 5.66D-02 6.73D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.32D-15 1.75D-09 XBig12= 2.47D-03 9.34D-03. 51 vectors produced by pass 2 Test12= 2.32D-15 1.75D-09 XBig12= 2.68D-05 1.50D-03. 51 vectors produced by pass 3 Test12= 2.32D-15 1.75D-09 XBig12= 1.17D-07 5.34D-05. 51 vectors produced by pass 4 Test12= 2.32D-15 1.75D-09 XBig12= 4.98D-10 4.30D-06. 51 vectors produced by pass 5 Test12= 2.32D-15 1.75D-09 XBig12= 1.80D-12 1.77D-07. 19 vectors produced by pass 6 Test12= 2.32D-15 1.75D-09 XBig12= 7.43D-15 1.05D-08. Inverted reduced A of dimension 325 with in-core refinement. Isotropic polarizability for W= 0.000000 46.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.74719 -15.87416 -11.52467 -11.45759 -11.44518 Alpha occ. eigenvalues -- -11.44516 -1.58274 -1.49436 -1.18051 -1.17314 Alpha occ. eigenvalues -- -1.16577 -1.02289 -0.92209 -0.88898 -0.88054 Alpha occ. eigenvalues -- -0.82721 -0.81825 -0.76308 -0.74803 -0.73864 Alpha occ. eigenvalues -- -0.73125 -0.71653 -0.71618 -0.69009 -0.64271 Alpha virt. eigenvalues -- 0.02588 0.06186 0.08790 0.08969 0.10461 Alpha virt. eigenvalues -- 0.11470 0.12983 0.13599 0.15442 0.15751 Alpha virt. eigenvalues -- 0.16743 0.17403 0.18636 0.18868 0.20101 Alpha virt. eigenvalues -- 0.21886 0.25200 0.53537 0.53540 0.54727 Alpha virt. eigenvalues -- 0.57617 0.60227 0.63708 0.67753 0.68606 Alpha virt. eigenvalues -- 0.72316 0.82090 0.89873 0.89883 0.91267 Alpha virt. eigenvalues -- 0.91842 0.93720 0.94107 0.98402 1.01443 Alpha virt. eigenvalues -- 1.01726 1.05573 1.05668 1.08649 1.09115 Alpha virt. eigenvalues -- 1.09382 1.09933 1.12768 1.13270 1.16858 Alpha virt. eigenvalues -- 1.22368 1.32248 1.47810 1.57172 1.58363 Alpha virt. eigenvalues -- 1.62387 1.90616 1.98551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.173832 0.392193 0.002801 -0.046626 -0.002562 -0.049285 2 H 0.392193 0.450171 -0.000013 -0.002485 -0.000012 -0.002248 3 H 0.002801 -0.000013 0.400873 -0.003745 -0.000172 0.389996 4 C -0.046626 -0.002485 -0.003745 4.889721 0.003638 -0.050494 5 H -0.002562 -0.000012 -0.000172 0.003638 0.455342 -0.002920 6 C -0.049285 -0.002248 0.389996 -0.050494 -0.002920 5.193836 7 H -0.002564 -0.000187 -0.019064 0.003640 0.001690 0.392366 8 H 0.000688 0.002183 0.000179 0.405363 -0.000071 -0.005359 9 H -0.002084 0.001753 -0.018226 -0.001798 0.000004 0.392569 10 C -0.049264 0.003319 -0.001592 -0.050462 0.392369 -0.049659 11 H -0.002085 -0.000029 -0.000014 -0.001801 -0.022599 0.003258 12 H 0.002801 -0.000094 0.001216 -0.003743 -0.019067 -0.001596 13 H 0.000682 -0.000368 0.000070 0.405319 -0.000103 0.003701 14 N 0.070677 -0.037537 -0.031897 0.065705 -0.036924 0.054219 15 O 0.001871 -0.000025 0.004322 0.155069 0.000131 -0.000916 16 H -0.000068 -0.000001 -0.000035 -0.021860 0.000001 0.000060 17 H 0.392192 -0.021460 -0.000094 -0.002483 -0.000186 0.003320 18 H 0.393771 -0.020113 0.000002 0.003522 0.001738 -0.002361 7 8 9 10 11 12 1 C -0.002564 0.000688 -0.002084 -0.049264 -0.002085 0.002801 2 H -0.000187 0.002183 0.001753 0.003319 -0.000029 -0.000094 3 H -0.019064 0.000179 -0.018226 -0.001592 -0.000014 0.001216 4 C 0.003640 0.405363 -0.001798 -0.050462 -0.001801 -0.003743 5 H 0.001690 -0.000071 0.000004 0.392369 -0.022599 -0.019067 6 C 0.392366 -0.005359 0.392569 -0.049659 0.003258 -0.001596 7 H 0.455397 -0.000103 -0.022601 -0.002922 0.000004 -0.000171 8 H -0.000103 0.486484 0.002203 0.003700 -0.000056 0.000070 9 H -0.022601 0.002203 0.460305 0.003258 -0.000114 -0.000014 10 C -0.002922 0.003700 0.003258 5.193855 0.392566 0.389997 11 H 0.000004 -0.000056 -0.000114 0.392566 0.460329 -0.018236 12 H -0.000171 0.000070 -0.000014 0.389997 -0.018236 0.400919 13 H -0.000071 -0.033708 -0.000056 -0.005355 0.002203 0.000178 14 N -0.036941 -0.046067 -0.038790 0.054179 -0.038791 -0.031905 15 O 0.000130 -0.041831 -0.000402 -0.000904 -0.000400 0.004334 16 H 0.000001 -0.000695 -0.000014 0.000060 -0.000014 -0.000036 17 H -0.000012 -0.000369 -0.000029 -0.002249 0.001753 -0.000013 18 H 0.001740 -0.000074 -0.000197 -0.002359 -0.000198 0.000002 13 14 15 16 17 18 1 C 0.000682 0.070677 0.001871 -0.000068 0.392192 0.393771 2 H -0.000368 -0.037537 -0.000025 -0.000001 -0.021460 -0.020113 3 H 0.000070 -0.031897 0.004322 -0.000035 -0.000094 0.000002 4 C 0.405319 0.065705 0.155069 -0.021860 -0.002483 0.003522 5 H -0.000103 -0.036924 0.000131 0.000001 -0.000186 0.001738 6 C 0.003701 0.054219 -0.000916 0.000060 0.003320 -0.002361 7 H -0.000071 -0.036941 0.000130 0.000001 -0.000012 0.001740 8 H -0.033708 -0.046067 -0.041831 -0.000695 -0.000369 -0.000074 9 H -0.000056 -0.038790 -0.000402 -0.000014 -0.000029 -0.000197 10 C -0.005355 0.054179 -0.000904 0.000060 -0.002249 -0.002359 11 H 0.002203 -0.038791 -0.000400 -0.000014 0.001753 -0.000198 12 H 0.000178 -0.031905 0.004334 -0.000036 -0.000013 0.000002 13 H 0.486504 -0.046021 -0.041807 -0.000712 0.002182 -0.000074 14 N -0.046021 8.024866 -0.081106 0.003799 -0.037539 -0.035985 15 O -0.041807 -0.081106 8.484867 0.272675 -0.000025 -0.000082 16 H -0.000712 0.003799 0.272675 0.282692 -0.000001 0.000002 17 H 0.002182 -0.037539 -0.000025 -0.000001 0.450179 -0.020111 18 H -0.000074 -0.035985 -0.000082 0.000002 -0.020111 0.437991 Mulliken atomic charges: 1 1 C -0.276971 2 H 0.234951 3 H 0.275394 4 C 0.253519 5 H 0.229706 6 C -0.268485 7 H 0.229669 8 H 0.227463 9 H 0.224235 10 C -0.268535 11 H 0.224224 12 H 0.275359 13 H 0.227435 14 N -0.773942 15 O -0.755900 16 H 0.464146 17 H 0.234944 18 H 0.242789 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.435712 4 C 0.708417 6 C 0.460813 10 C 0.460754 14 N -0.773942 15 O -0.291754 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.252538 2 H 0.053021 3 H 0.092792 4 C 0.735584 5 H 0.051517 6 C 0.252225 7 H 0.051484 8 H -0.006757 9 H 0.046042 10 C 0.252124 11 H 0.046028 12 H 0.092762 13 H -0.006758 14 N -0.699797 15 O -0.735061 16 H 0.405859 17 H 0.053010 18 H 0.063389 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.421957 2 H 0.000000 3 H 0.000000 4 C 0.722069 5 H 0.000000 6 C 0.442542 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.442431 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N -0.699797 15 O -0.329202 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 599.2093 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0030 Y= 1.7831 Z= -0.0120 Tot= 2.0459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1886 YY= -30.6815 ZZ= -31.8770 XY= -3.7782 XZ= 0.0283 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0604 YY= -1.4325 ZZ= -2.6280 XY= -3.7782 XZ= 0.0283 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.6977 YYY= 0.7350 ZZZ= 0.0192 XYY= -1.0103 XXY= 10.6612 XXZ= -0.0795 XZZ= 0.2977 YZZ= -1.4356 YYZ= -0.0185 XYZ= 0.0100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.4422 YYYY= -184.9862 ZZZZ= -177.5838 XXXY= -22.3276 XXXZ= 0.1922 YYYX= -1.1591 YYYZ= 0.0887 ZZZX= 0.0124 ZZZY= -0.0575 XXYY= -78.0781 XXZZ= -91.5955 YYZZ= -55.2872 XXYZ= -0.0738 YYXZ= -0.0015 ZZXY= -0.8502 N-N= 2.870329535156D+02 E-N=-1.236184695713D+03 KE= 2.876912689630D+02 Exact polarizability: 49.484 -0.055 45.763 0.003 -0.006 44.816 Approx polarizability: 40.489 0.144 39.226 0.001 -0.009 37.731 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 --- -1.7622 -0.0009 -0.0009 0.0005 2.2863 4.1204 Low frequencies --- 138.2824 206.3691 236.4506 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 -- 138.2823 206.3690 236.4506 Red. masses -- 2.0367 1.1993 1.0931 Frc consts -- 0.0229 0.0301 0.0360 IR Inten -- 13.1426 172.9032 66.8853 Raman Activ -- 0.1189 2.7363 1.7257 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.03 2 1 0.04 -0.15 0.16 -0.12 0.13 -0.08 0.18 -0.20 0.12 3 1 0.04 -0.17 -0.21 -0.13 0.14 0.06 0.13 -0.13 -0.05 4 6 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.05 5 1 -0.04 -0.17 0.13 0.13 0.15 -0.11 -0.14 -0.15 0.10 6 6 -0.08 0.00 -0.04 -0.03 -0.01 -0.02 0.04 0.01 0.02 7 1 0.04 0.17 0.13 -0.13 -0.16 -0.11 0.14 0.15 0.10 8 1 0.09 0.21 -0.28 0.03 0.03 -0.04 -0.02 -0.07 0.09 9 1 -0.39 -0.01 -0.04 0.16 -0.01 -0.02 -0.14 0.01 0.02 10 6 0.08 0.00 -0.04 0.03 0.01 -0.02 -0.04 -0.01 0.02 11 1 0.39 0.01 -0.04 -0.16 0.01 -0.02 0.14 -0.01 0.02 12 1 -0.04 0.17 -0.22 0.13 -0.14 0.06 -0.13 0.13 -0.05 13 1 -0.09 -0.21 -0.27 -0.03 -0.03 -0.04 0.02 0.07 0.09 14 7 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.01 15 8 0.00 0.00 0.20 0.00 0.00 0.10 0.00 0.00 -0.02 16 1 0.00 0.00 0.11 0.00 0.00 -0.79 0.00 0.00 -0.66 17 1 -0.04 0.15 0.15 0.12 -0.13 -0.08 -0.18 0.21 0.11 18 1 0.00 0.00 -0.10 0.00 0.00 0.23 0.00 0.00 -0.36 4 5 6 A A A Frequencies -- 283.2476 284.0697 307.8981 Red. masses -- 1.0484 1.0438 3.0126 Frc consts -- 0.0496 0.0496 0.1683 IR Inten -- 0.8095 0.6603 5.8431 Raman Activ -- 0.0196 0.0025 0.1657 Depolar (P) -- 0.6960 0.7470 0.6781 Depolar (U) -- 0.8207 0.8552 0.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.02 -0.14 0.13 0.00 2 1 0.00 0.03 -0.02 0.21 -0.31 0.24 -0.26 0.12 0.00 3 1 -0.19 0.29 0.20 -0.17 0.22 0.14 0.10 -0.10 0.03 4 6 -0.02 -0.01 0.00 0.00 0.00 -0.04 0.02 -0.02 0.00 5 1 -0.21 -0.28 0.20 0.13 0.16 -0.09 0.10 -0.17 0.21 6 6 0.00 0.02 0.01 -0.02 0.01 0.01 0.12 -0.13 -0.04 7 1 -0.19 -0.26 -0.17 -0.17 -0.20 -0.12 0.10 -0.17 -0.21 8 1 -0.03 -0.02 0.01 0.00 0.05 -0.08 0.11 -0.02 0.00 9 1 0.39 0.04 0.00 0.27 0.02 0.00 0.27 -0.20 0.00 10 6 0.00 0.02 -0.01 0.02 -0.01 0.01 0.12 -0.13 0.05 11 1 0.43 0.04 0.00 -0.20 -0.02 0.00 0.27 -0.20 0.00 12 1 -0.21 0.32 -0.22 0.14 -0.17 0.11 0.10 -0.10 -0.02 13 1 -0.03 -0.01 0.01 0.00 -0.05 -0.08 0.11 -0.02 0.00 14 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 15 8 0.00 -0.04 0.00 0.00 0.00 0.00 -0.13 0.19 0.00 16 1 -0.01 -0.06 -0.01 0.00 0.00 0.08 -0.05 0.37 0.00 17 1 0.03 -0.02 -0.02 -0.21 0.31 0.24 -0.26 0.12 0.00 18 1 0.00 -0.01 0.04 0.00 0.00 -0.41 -0.02 0.30 0.00 7 8 9 A A A Frequencies -- 388.2094 416.5459 476.9589 Red. masses -- 2.2756 2.9206 2.5359 Frc consts -- 0.2021 0.2986 0.3399 IR Inten -- 1.1425 8.3669 0.2698 Raman Activ -- 0.4767 0.8389 0.2817 Depolar (P) -- 0.7500 0.5786 0.5560 Depolar (U) -- 0.8571 0.7331 0.7146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.06 0.16 0.00 -0.14 0.05 0.00 2 1 -0.14 -0.05 0.21 -0.16 0.16 0.00 -0.28 0.05 -0.01 3 1 0.24 -0.09 0.12 -0.20 0.00 -0.28 -0.08 0.09 0.25 4 6 0.00 0.00 -0.15 0.09 0.06 0.00 0.14 -0.08 0.00 5 1 -0.24 -0.09 -0.12 -0.19 -0.20 0.13 -0.06 0.00 -0.35 6 6 0.18 0.00 0.00 -0.13 -0.10 -0.10 -0.05 0.04 0.16 7 1 0.24 0.09 -0.12 -0.20 -0.20 -0.13 -0.06 0.00 0.35 8 1 -0.04 0.19 -0.28 0.06 0.06 0.00 0.19 -0.07 -0.01 9 1 0.24 -0.01 0.00 -0.14 -0.25 0.01 -0.07 0.25 0.01 10 6 -0.18 0.00 0.00 -0.13 -0.10 0.10 -0.05 0.04 -0.16 11 1 -0.24 0.01 0.00 -0.14 -0.25 0.00 -0.07 0.25 -0.01 12 1 -0.24 0.09 0.12 -0.20 0.00 0.28 -0.08 0.08 -0.25 13 1 0.04 -0.19 -0.28 0.06 0.06 0.00 0.19 -0.07 0.01 14 7 0.00 0.00 0.00 0.03 0.05 0.00 0.03 -0.14 0.00 15 8 0.00 0.00 -0.02 0.20 -0.04 0.00 0.08 0.03 0.00 16 1 0.00 0.00 -0.10 0.14 -0.17 0.00 0.11 0.11 0.00 17 1 0.14 0.06 0.21 -0.16 0.16 0.00 -0.28 0.05 0.01 18 1 0.00 0.00 0.28 0.04 0.30 0.00 0.01 0.26 0.00 10 11 12 A A A Frequencies -- 485.8304 592.9228 788.2609 Red. masses -- 2.2952 3.4709 3.8813 Frc consts -- 0.3192 0.7189 1.4209 IR Inten -- 0.0784 17.7352 12.0377 Raman Activ -- 0.1752 3.0116 18.5284 Depolar (P) -- 0.7500 0.2072 0.0094 Depolar (U) -- 0.8571 0.3433 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.24 0.18 0.00 0.12 0.10 0.00 2 1 -0.17 -0.15 0.23 0.15 0.17 0.01 0.13 0.11 0.00 3 1 0.00 0.15 0.02 -0.16 0.12 -0.18 0.01 -0.17 0.21 4 6 0.00 0.00 0.11 0.00 -0.17 0.00 -0.16 0.21 0.00 5 1 0.00 -0.15 0.02 -0.15 -0.15 -0.22 0.04 -0.12 -0.14 6 6 0.00 0.16 -0.09 -0.07 -0.01 0.01 0.01 -0.16 0.24 7 1 0.00 0.15 0.02 -0.15 -0.14 0.23 0.04 -0.12 0.14 8 1 0.10 -0.25 0.28 -0.01 -0.17 0.00 -0.19 0.21 0.01 9 1 0.00 0.28 -0.18 -0.20 0.00 0.01 0.03 -0.16 0.24 10 6 0.00 -0.16 -0.09 -0.07 -0.01 -0.01 0.01 -0.16 -0.23 11 1 0.00 -0.28 -0.18 -0.20 0.00 -0.01 0.03 -0.16 -0.23 12 1 0.00 -0.15 0.02 -0.16 0.12 0.18 0.01 -0.17 -0.21 13 1 -0.10 0.25 0.28 -0.01 -0.17 0.00 -0.19 0.21 -0.01 14 7 0.00 0.00 -0.15 0.18 -0.01 0.00 -0.02 0.03 0.00 15 8 0.00 0.00 0.02 -0.21 -0.02 0.00 0.03 0.01 0.00 16 1 0.00 0.00 0.06 -0.08 0.28 0.00 -0.12 -0.34 0.00 17 1 0.17 0.15 0.23 0.15 0.17 -0.01 0.13 0.11 0.00 18 1 0.00 0.00 0.22 0.27 0.23 0.00 0.12 0.09 0.00 13 14 15 A A A Frequencies -- 971.9185 976.6604 1036.3889 Red. masses -- 2.5493 3.0565 2.7240 Frc consts -- 1.4188 1.7178 1.7238 IR Inten -- 98.6938 47.7655 15.2358 Raman Activ -- 8.9813 11.1020 10.1635 Depolar (P) -- 0.7484 0.7500 0.7482 Depolar (U) -- 0.8561 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.00 0.00 0.00 -0.06 0.19 0.10 0.00 2 1 -0.25 -0.07 -0.03 -0.27 -0.22 0.09 -0.06 0.07 0.01 3 1 -0.07 0.18 -0.17 -0.03 -0.10 0.22 0.07 -0.15 0.34 4 6 -0.15 0.15 0.00 0.00 0.00 -0.08 -0.06 0.03 0.00 5 1 -0.06 -0.16 -0.27 -0.05 0.09 0.20 0.05 0.16 0.05 6 6 0.04 0.02 -0.06 0.00 -0.15 0.16 -0.04 0.02 -0.10 7 1 -0.06 -0.16 0.27 0.05 -0.09 0.20 0.05 0.16 -0.05 8 1 -0.08 0.11 0.03 0.21 -0.31 0.12 0.05 0.01 0.01 9 1 -0.10 0.11 -0.12 0.00 0.13 -0.05 0.10 0.23 -0.26 10 6 0.04 0.02 0.06 0.00 0.15 0.16 -0.04 0.02 0.10 11 1 -0.10 0.11 0.12 -0.01 -0.13 -0.04 0.10 0.23 0.26 12 1 -0.07 0.18 0.17 0.03 0.10 0.22 0.07 -0.16 -0.34 13 1 -0.08 0.10 -0.03 -0.21 0.31 0.12 0.05 0.01 -0.01 14 7 0.21 -0.11 0.00 0.00 0.00 -0.26 -0.14 -0.22 0.00 15 8 -0.01 0.02 0.00 0.00 0.00 0.01 0.04 0.03 0.00 16 1 -0.19 -0.39 0.00 0.00 0.00 0.04 -0.09 -0.28 0.00 17 1 -0.25 -0.07 0.03 0.27 0.22 0.09 -0.06 0.07 -0.01 18 1 0.19 0.24 0.00 0.00 0.00 0.11 0.28 0.23 0.00 16 17 18 A A A Frequencies -- 1177.0159 1192.5317 1195.1495 Red. masses -- 1.2838 3.2075 1.1906 Frc consts -- 1.0479 2.6876 1.0020 IR Inten -- 4.1471 95.7470 0.4434 Raman Activ -- 0.1499 5.7128 0.0497 Depolar (P) -- 0.7499 0.3548 0.7498 Depolar (U) -- 0.8571 0.5238 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.03 -0.07 0.00 0.00 0.00 0.07 2 1 -0.17 -0.15 0.06 -0.30 -0.01 -0.05 0.25 0.23 -0.09 3 1 -0.09 0.16 -0.09 0.05 -0.11 0.10 0.00 -0.11 0.35 4 6 0.00 0.00 0.12 0.22 0.23 0.00 0.00 0.00 0.02 5 1 0.05 0.18 0.31 0.06 0.15 0.18 -0.07 -0.09 0.13 6 6 0.05 -0.03 -0.01 -0.03 0.00 0.01 -0.03 -0.06 -0.04 7 1 -0.04 -0.18 0.31 0.06 0.15 -0.18 0.07 0.09 0.13 8 1 -0.09 0.42 -0.16 0.14 0.21 0.01 -0.02 0.08 -0.03 9 1 -0.12 0.13 -0.13 0.09 -0.02 0.02 0.07 0.29 -0.30 10 6 -0.05 0.03 -0.01 -0.03 0.00 -0.01 0.03 0.06 -0.04 11 1 0.12 -0.13 -0.13 0.08 -0.02 -0.02 -0.07 -0.30 -0.29 12 1 0.09 -0.17 -0.08 0.05 -0.10 -0.10 0.00 0.11 0.35 13 1 0.09 -0.42 -0.16 0.14 0.22 -0.01 0.02 -0.08 -0.03 14 7 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 15 8 0.00 0.00 -0.03 -0.17 -0.20 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 -0.02 0.01 0.29 0.00 0.00 0.00 0.00 17 1 0.16 0.15 0.06 -0.31 -0.02 0.05 -0.25 -0.23 -0.09 18 1 0.00 0.00 0.11 0.33 0.37 0.00 0.00 0.00 -0.15 19 20 21 A A A Frequencies -- 1252.8469 1276.9261 1298.0817 Red. masses -- 1.4469 1.3514 1.2084 Frc consts -- 1.3381 1.2983 1.1997 IR Inten -- 3.0535 3.9693 70.4340 Raman Activ -- 5.5612 2.0689 10.0047 Depolar (P) -- 0.7039 0.7500 0.6628 Depolar (U) -- 0.8262 0.8571 0.7972 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.00 0.00 0.00 -0.05 0.02 -0.03 0.00 2 1 -0.30 -0.01 -0.06 -0.16 -0.16 0.05 -0.10 -0.01 -0.02 3 1 0.05 -0.09 0.01 0.09 -0.24 0.20 0.04 -0.03 -0.13 4 6 -0.10 -0.07 0.00 0.00 0.00 0.11 0.04 -0.05 0.00 5 1 0.01 0.09 0.18 -0.06 -0.24 -0.32 -0.02 0.05 0.21 6 6 -0.03 0.02 0.02 -0.08 0.01 0.02 -0.01 0.05 0.04 7 1 0.01 0.09 -0.18 0.06 0.24 -0.32 -0.02 0.05 -0.22 8 1 -0.24 -0.06 0.00 0.13 0.31 -0.11 0.20 -0.06 0.00 9 1 0.07 -0.11 0.12 0.16 -0.06 0.06 0.03 -0.19 0.21 10 6 -0.03 0.02 -0.02 0.08 -0.01 0.02 -0.01 0.05 -0.04 11 1 0.06 -0.11 -0.11 -0.16 0.06 0.07 0.03 -0.20 -0.21 12 1 0.05 -0.09 0.00 -0.09 0.24 0.20 0.04 -0.03 0.13 13 1 -0.25 -0.06 0.00 -0.13 -0.31 -0.11 0.20 -0.06 0.00 14 7 0.03 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 8 0.07 0.03 0.00 0.00 0.00 -0.03 -0.03 0.05 0.00 16 1 0.23 0.40 0.00 0.00 0.00 -0.02 -0.32 -0.66 0.00 17 1 -0.30 -0.01 0.06 0.17 0.16 0.05 -0.10 0.00 0.02 18 1 0.37 0.36 0.00 0.00 0.00 0.10 0.12 0.11 0.00 22 23 24 A A A Frequencies -- 1350.4120 1398.4593 1438.9974 Red. masses -- 1.2866 1.8934 2.0037 Frc consts -- 1.3823 2.1816 2.4446 IR Inten -- 4.4683 40.1400 16.7640 Raman Activ -- 9.5101 0.4500 0.3196 Depolar (P) -- 0.7500 0.3233 0.1579 Depolar (U) -- 0.8571 0.4886 0.2727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.05 0.04 0.00 -0.07 0.07 0.00 2 1 0.23 0.23 -0.08 -0.04 -0.02 0.04 0.29 -0.05 0.09 3 1 -0.01 0.07 -0.18 0.01 0.17 -0.33 0.14 -0.25 0.05 4 6 0.00 0.00 0.05 -0.02 0.06 0.00 -0.06 0.05 0.00 5 1 0.03 0.06 -0.04 -0.15 -0.25 0.00 -0.01 0.16 0.27 6 6 0.03 0.02 0.04 0.07 0.08 0.02 -0.08 0.06 0.01 7 1 -0.03 -0.07 -0.04 -0.15 -0.25 0.01 -0.01 0.16 -0.27 8 1 0.51 0.16 -0.08 0.02 0.04 0.01 0.01 -0.01 0.04 9 1 -0.05 -0.09 0.11 -0.19 -0.26 0.27 0.20 -0.17 0.17 10 6 -0.03 -0.01 0.04 0.07 0.08 -0.02 -0.08 0.06 -0.01 11 1 0.05 0.09 0.11 -0.19 -0.26 -0.26 0.20 -0.17 -0.17 12 1 0.01 -0.07 -0.18 0.01 0.17 0.33 0.14 -0.25 -0.05 13 1 -0.51 -0.16 -0.08 0.02 0.05 -0.01 0.01 -0.01 -0.04 14 7 0.00 0.00 -0.09 -0.13 -0.14 0.00 0.16 -0.14 0.00 15 8 0.00 0.00 -0.04 0.02 -0.04 0.00 0.01 -0.02 0.00 16 1 0.00 0.00 -0.02 0.16 0.31 0.00 0.09 0.20 0.00 17 1 -0.23 -0.23 -0.07 -0.04 -0.02 -0.04 0.29 -0.05 -0.09 18 1 0.00 0.00 -0.16 -0.02 -0.05 0.00 -0.27 -0.22 0.00 25 26 27 A A A Frequencies -- 1464.1737 1593.3883 1600.7626 Red. masses -- 1.4359 1.2242 1.1352 Frc consts -- 1.8137 1.8313 1.7139 IR Inten -- 11.3248 1.4251 8.4918 Raman Activ -- 5.0146 3.4796 4.0679 Depolar (P) -- 0.7500 0.5975 0.7500 Depolar (U) -- 0.8571 0.7480 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.03 -0.04 0.00 0.00 0.00 0.01 2 1 -0.09 -0.17 0.06 0.22 0.15 -0.12 0.02 0.02 -0.01 3 1 -0.02 0.02 0.16 0.01 -0.02 0.03 0.19 -0.24 0.34 4 6 0.00 0.00 -0.04 -0.11 0.00 0.00 0.00 0.00 0.01 5 1 -0.01 0.02 0.19 -0.01 -0.02 -0.06 0.19 0.28 0.24 6 6 0.01 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.05 -0.04 7 1 0.01 -0.01 0.19 -0.01 -0.02 0.06 -0.19 -0.27 0.24 8 1 0.58 -0.11 0.01 0.57 -0.05 0.01 -0.05 0.02 -0.01 9 1 -0.01 0.02 -0.07 0.01 -0.02 0.01 -0.07 -0.27 0.20 10 6 -0.01 0.01 -0.06 0.00 0.00 0.01 0.00 -0.05 -0.04 11 1 0.01 -0.02 -0.07 0.01 -0.02 -0.01 0.07 0.27 0.19 12 1 0.02 -0.01 0.16 0.01 -0.02 -0.03 -0.19 0.24 0.33 13 1 -0.58 0.11 0.01 0.57 -0.05 -0.01 0.05 -0.02 -0.01 14 7 0.00 0.00 0.15 -0.02 0.03 0.00 0.00 0.00 -0.05 15 8 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.09 0.16 0.00 0.00 0.00 0.00 17 1 0.09 0.17 0.06 0.22 0.15 0.12 -0.02 -0.03 -0.01 18 1 0.00 0.00 0.20 0.19 0.26 0.00 0.00 0.00 -0.03 28 29 30 A A A Frequencies -- 1609.5095 1627.4268 1640.2421 Red. masses -- 1.1570 1.0530 1.0501 Frc consts -- 1.7659 1.6432 1.6646 IR Inten -- 14.2138 0.2496 9.5680 Raman Activ -- 3.1221 2.4292 12.3366 Depolar (P) -- 0.7348 0.7500 0.7496 Depolar (U) -- 0.8472 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.00 0.00 0.03 0.03 -0.04 0.00 2 1 0.35 0.11 -0.08 -0.21 0.07 -0.03 -0.12 0.44 -0.33 3 1 -0.10 0.14 -0.27 -0.10 0.11 -0.05 0.06 -0.09 -0.21 4 6 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 5 1 0.08 0.11 0.27 -0.16 -0.23 0.34 -0.01 0.00 -0.10 6 6 0.01 -0.02 0.04 -0.03 -0.01 -0.03 -0.02 0.01 0.01 7 1 0.08 0.11 -0.27 0.16 0.24 0.34 -0.01 0.00 0.10 8 1 -0.18 0.02 -0.01 -0.01 0.01 0.00 -0.04 -0.05 0.05 9 1 -0.04 0.20 -0.13 0.32 -0.21 0.14 0.23 0.05 -0.03 10 6 0.01 -0.02 -0.04 0.03 0.01 -0.03 -0.02 0.01 -0.01 11 1 -0.04 0.20 0.13 -0.32 0.21 0.13 0.23 0.05 0.03 12 1 -0.10 0.14 0.27 0.10 -0.11 -0.05 0.06 -0.09 0.21 13 1 -0.18 0.02 0.01 0.01 -0.01 0.00 -0.04 -0.05 -0.05 14 7 -0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.35 0.11 0.08 0.21 -0.07 -0.03 -0.12 0.44 0.32 18 1 0.20 0.31 0.00 0.00 0.00 -0.35 -0.17 -0.28 0.00 31 32 33 A A A Frequencies -- 1646.2274 1648.8570 1656.0591 Red. masses -- 1.0444 1.1040 1.1208 Frc consts -- 1.6676 1.7685 1.8110 IR Inten -- 1.1474 16.0803 27.4649 Raman Activ -- 26.5574 12.4818 15.7150 Depolar (P) -- 0.7500 0.7308 0.7444 Depolar (U) -- 0.8571 0.8445 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.04 0.03 0.00 0.04 0.02 0.00 2 1 0.16 -0.04 0.03 -0.17 -0.16 0.13 -0.21 -0.06 0.05 3 1 0.18 -0.26 -0.33 -0.20 0.25 -0.24 0.08 -0.12 -0.13 4 6 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.02 0.00 5 1 0.09 0.11 0.19 0.23 0.33 -0.05 -0.10 -0.15 0.34 6 6 -0.03 0.02 0.01 -0.02 -0.04 0.02 0.01 -0.01 0.05 7 1 -0.09 -0.11 0.20 0.23 0.33 0.05 -0.10 -0.15 -0.34 8 1 0.01 -0.01 0.00 0.17 -0.02 0.01 0.19 0.15 -0.12 9 1 0.39 0.13 -0.08 0.22 0.00 0.00 -0.14 0.30 -0.20 10 6 0.03 -0.02 0.01 -0.02 -0.04 -0.02 0.01 -0.01 -0.05 11 1 -0.39 -0.13 -0.08 0.22 0.00 0.00 -0.14 0.31 0.20 12 1 -0.18 0.26 -0.33 -0.20 0.25 0.24 0.08 -0.12 0.13 13 1 -0.01 0.01 0.00 0.17 -0.02 -0.01 0.19 0.15 0.12 14 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 0.00 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 -0.01 0.04 0.07 0.00 0.03 0.05 0.00 17 1 -0.16 0.04 0.02 -0.17 -0.16 -0.12 -0.21 -0.06 -0.05 18 1 0.00 0.00 0.24 -0.08 -0.14 0.00 -0.14 -0.21 0.00 34 35 36 A A A Frequencies -- 1661.7840 1677.9551 1699.9597 Red. masses -- 1.0557 1.0572 1.0873 Frc consts -- 1.7176 1.7538 1.8512 IR Inten -- 59.8663 87.9515 10.2458 Raman Activ -- 8.5864 1.1950 4.5078 Depolar (P) -- 0.7500 0.7422 0.7483 Depolar (U) -- 0.8571 0.8520 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.01 0.01 0.00 -0.01 -0.01 0.00 2 1 -0.40 0.08 -0.05 0.08 -0.21 0.16 0.04 0.09 -0.07 3 1 0.13 -0.17 -0.09 0.17 -0.24 -0.28 -0.04 0.05 0.05 4 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.08 0.00 5 1 0.13 0.18 -0.10 -0.10 -0.14 -0.23 0.04 0.07 -0.08 6 6 0.00 0.01 0.01 -0.02 0.02 0.01 0.00 0.00 -0.02 7 1 -0.13 -0.18 -0.10 -0.10 -0.14 0.24 0.04 0.07 0.08 8 1 0.06 -0.01 0.00 -0.02 0.06 -0.05 -0.01 0.53 -0.40 9 1 -0.02 0.18 -0.12 0.35 0.10 -0.07 0.04 -0.11 0.07 10 6 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.00 0.00 0.02 11 1 0.02 -0.18 -0.12 0.35 0.10 0.06 0.04 -0.11 -0.07 12 1 -0.13 0.17 -0.09 0.17 -0.24 0.28 -0.04 0.05 -0.05 13 1 -0.06 0.01 0.00 -0.02 0.06 0.05 -0.01 0.54 0.40 14 7 0.00 0.00 0.04 -0.04 0.02 0.00 0.01 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 17 1 0.40 -0.08 -0.05 0.08 -0.22 -0.15 0.04 0.09 0.07 18 1 0.00 0.00 -0.57 0.13 0.20 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3243.1349 3248.6561 3251.6588 Red. masses -- 1.0353 1.0473 1.0310 Frc consts -- 6.4156 6.5119 6.4229 IR Inten -- 0.3153 11.0664 5.8265 Raman Activ -- 9.4229 21.0765 1.5272 Depolar (P) -- 0.0522 0.2127 0.7498 Depolar (U) -- 0.0992 0.3508 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 1 0.02 -0.30 -0.44 -0.01 0.11 0.16 0.00 0.01 0.01 3 1 -0.04 -0.02 0.00 0.11 0.08 0.00 0.26 0.18 0.01 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 5 1 0.05 -0.03 0.00 -0.16 0.11 -0.01 0.36 -0.24 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 7 1 0.05 -0.03 0.00 -0.16 0.11 0.01 -0.36 0.24 0.02 8 1 0.01 0.17 0.26 0.02 0.32 0.48 0.00 0.01 0.01 9 1 0.00 0.04 0.05 0.00 -0.14 -0.18 0.00 -0.28 -0.37 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 11 1 0.00 0.04 -0.05 0.00 -0.14 0.18 0.00 0.28 -0.37 12 1 -0.04 -0.02 0.00 0.11 0.08 -0.01 -0.26 -0.18 0.01 13 1 0.01 0.17 -0.26 0.02 0.31 -0.49 0.00 -0.01 0.01 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.30 0.44 -0.01 0.11 -0.16 0.00 -0.01 0.01 18 1 -0.37 0.28 0.00 0.16 -0.11 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3259.2569 3318.3500 3348.6191 Red. masses -- 1.0362 1.1136 1.1077 Frc consts -- 6.4852 7.2249 7.3184 IR Inten -- 5.4174 10.2477 0.1771 Raman Activ -- 281.5771 26.8248 9.8767 Depolar (P) -- 0.0085 0.7500 0.7500 Depolar (U) -- 0.0169 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 2 1 0.00 0.11 0.16 0.00 -0.05 -0.07 -0.02 0.33 0.46 3 1 -0.23 -0.16 -0.01 -0.01 0.00 0.00 -0.04 -0.02 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 5 1 0.31 -0.20 0.02 -0.05 0.03 0.00 -0.25 0.16 -0.01 6 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 0.02 7 1 0.31 -0.21 -0.01 0.05 -0.03 0.00 0.25 -0.16 -0.01 8 1 0.01 0.14 0.21 0.02 0.40 0.57 0.00 0.02 0.02 9 1 0.00 0.25 0.33 0.00 -0.02 -0.03 -0.01 -0.17 -0.22 10 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.02 -0.03 0.02 11 1 0.00 0.24 -0.33 0.00 0.02 -0.03 0.01 0.17 -0.23 12 1 -0.23 -0.16 0.01 0.01 0.00 0.00 0.04 0.02 0.00 13 1 0.01 0.14 -0.21 -0.02 -0.39 0.57 0.00 -0.02 0.02 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.11 -0.16 0.00 0.05 -0.07 0.02 -0.33 0.47 18 1 0.14 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 43 44 45 A A A Frequencies -- 3353.3836 3353.4066 3360.5374 Red. masses -- 1.1081 1.1078 1.1069 Frc consts -- 7.3415 7.3395 7.3648 IR Inten -- 1.0640 4.7275 2.9286 Raman Activ -- 12.0847 65.2187 95.9698 Depolar (P) -- 0.7431 0.7500 0.7393 Depolar (U) -- 0.8526 0.8571 0.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.00 0.00 0.05 -0.05 0.06 0.00 2 1 0.00 0.13 0.20 0.01 -0.23 -0.32 0.00 -0.16 -0.26 3 1 -0.04 -0.01 0.01 -0.03 -0.01 0.00 -0.05 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.36 -0.23 0.01 -0.32 0.20 -0.01 0.24 -0.16 0.01 6 6 -0.02 0.04 0.03 -0.03 0.04 0.03 -0.02 0.03 0.02 7 1 0.33 -0.21 -0.01 0.35 -0.23 -0.01 0.25 -0.16 -0.01 8 1 0.00 0.00 0.01 0.00 -0.06 -0.08 0.00 -0.01 -0.01 9 1 -0.01 -0.23 -0.30 -0.01 -0.25 -0.34 0.00 -0.17 -0.22 10 6 -0.03 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 11 1 -0.01 -0.25 0.33 0.01 0.23 -0.31 0.00 -0.17 0.22 12 1 -0.04 -0.02 -0.01 0.03 0.01 0.00 -0.05 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.05 -0.08 0.00 -0.01 0.01 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.10 -0.16 -0.01 0.24 -0.34 0.00 -0.16 0.25 18 1 -0.40 0.29 0.00 -0.02 0.02 0.01 0.56 -0.40 0.00 46 47 48 A A A Frequencies -- 3389.6550 3394.2381 4025.5423 Red. masses -- 1.1068 1.1063 1.0681 Frc consts -- 7.4923 7.5093 10.1981 IR Inten -- 0.0508 1.8855 184.1397 Raman Activ -- 7.3262 67.8992 106.2271 Depolar (P) -- 0.7500 0.7121 0.3019 Depolar (U) -- 0.8571 0.8318 0.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.51 0.36 0.01 0.52 0.37 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 0.14 -0.01 0.21 -0.15 0.01 0.00 0.00 0.00 6 6 -0.06 -0.03 -0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 7 1 0.20 -0.14 -0.01 0.21 -0.15 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.01 0.11 0.15 -0.01 0.11 0.15 0.00 0.00 0.00 10 6 0.06 0.03 -0.01 -0.06 -0.03 0.01 0.00 0.00 0.00 11 1 0.01 -0.11 0.16 -0.01 0.11 -0.14 0.00 0.00 0.00 12 1 -0.52 -0.37 0.01 0.51 0.36 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.38 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 -0.01 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.33083 655.86726 657.60663 X 0.99998 -0.00646 0.00007 Y 0.00646 0.99998 0.00011 Z -0.00007 -0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22077 0.13206 0.13171 Rotational constants (GHZ): 4.60005 2.75169 2.74441 Zero-point vibrational energy 473979.7 (Joules/Mol) 113.28387 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 198.96 296.92 340.20 407.53 408.71 (Kelvin) 443.00 558.55 599.32 686.24 699.00 853.08 1134.13 1398.37 1405.19 1491.13 1693.46 1715.78 1719.55 1802.56 1837.21 1867.65 1942.94 2012.07 2070.39 2106.62 2292.53 2303.14 2315.72 2341.50 2359.94 2368.55 2372.33 2382.70 2390.93 2414.20 2445.86 4666.14 4674.09 4678.41 4689.34 4774.36 4817.91 4824.77 4824.80 4835.06 4876.95 4883.55 5791.85 Zero-point correction= 0.180529 (Hartree/Particle) Thermal correction to Energy= 0.187974 Thermal correction to Enthalpy= 0.188918 Thermal correction to Gibbs Free Energy= 0.150044 Sum of electronic and zero-point Energies= -287.230176 Sum of electronic and thermal Energies= -287.222732 Sum of electronic and thermal Enthalpies= -287.221788 Sum of electronic and thermal Free Energies= -287.260662 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.955 26.970 81.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.628 Vibrational 116.178 21.008 15.782 Vibration 1 0.614 1.915 2.828 Vibration 2 0.641 1.831 2.076 Vibration 3 0.655 1.785 1.829 Vibration 4 0.682 1.705 1.514 Vibration 5 0.682 1.703 1.509 Vibration 6 0.698 1.659 1.374 Vibration 7 0.756 1.495 1.007 Vibration 8 0.780 1.434 0.904 Vibration 9 0.834 1.301 0.718 Vibration 10 0.842 1.281 0.695 Vibration 11 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.965556D-69 -69.015222 -158.913422 Total V=0 0.105276D+15 14.022330 32.287608 Vib (Bot) 0.195088D-81 -81.709770 -188.143698 Vib (Bot) 1 0.147112D+01 0.167647 0.386022 Vib (Bot) 2 0.963822D+00 -0.016003 -0.036848 Vib (Bot) 3 0.830600D+00 -0.080608 -0.185606 Vib (Bot) 4 0.677608D+00 -0.169021 -0.389186 Vib (Bot) 5 0.675351D+00 -0.170471 -0.392523 Vib (Bot) 6 0.614888D+00 -0.211204 -0.486314 Vib (Bot) 7 0.463051D+00 -0.334371 -0.769917 Vib (Bot) 8 0.422647D+00 -0.374022 -0.861218 Vib (Bot) 9 0.351565D+00 -0.453994 -1.045360 Vib (Bot) 10 0.342523D+00 -0.465310 -1.071416 Vib (Bot) 11 0.253668D+00 -0.595734 -1.371729 Vib (V=0) 0.212707D+02 1.327782 3.057332 Vib (V=0) 1 0.205376D+01 0.312551 0.719674 Vib (V=0) 2 0.158580D+01 0.200247 0.461087 Vib (V=0) 3 0.146948D+01 0.167165 0.384911 Vib (V=0) 4 0.134211D+01 0.127789 0.294245 Vib (V=0) 5 0.134030D+01 0.127201 0.292891 Vib (V=0) 6 0.129252D+01 0.111437 0.256594 Vib (V=0) 7 0.118148D+01 0.072427 0.166769 Vib (V=0) 8 0.115470D+01 0.062469 0.143839 Vib (V=0) 9 0.111123D+01 0.045803 0.105465 Vib (V=0) 10 0.110607D+01 0.043783 0.100814 Vib (V=0) 11 0.106067D+01 0.025579 0.058898 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.147253D+06 5.168064 11.899906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036042 -0.000045663 -0.000014421 2 1 0.000007722 0.000005253 -0.000001142 3 1 0.000007121 -0.000010388 0.000005702 4 6 0.000050736 -0.000066922 0.000005113 5 1 -0.000020677 -0.000004702 0.000018864 6 6 -0.000004664 0.000031230 -0.000023833 7 1 -0.000002889 0.000002125 0.000001085 8 1 -0.000002228 -0.000000732 0.000008259 9 1 0.000003060 -0.000010272 -0.000009653 10 6 0.000025077 0.000025028 -0.000023566 11 1 0.000003678 -0.000013772 0.000021156 12 1 0.000009912 -0.000011539 0.000002421 13 1 0.000002054 0.000008534 -0.000015949 14 7 0.000051008 0.000055741 0.000032850 15 8 -0.000114346 0.000049282 -0.000014942 16 1 0.000003990 -0.000026383 0.000003200 17 1 0.000007768 0.000007986 0.000005977 18 1 0.000008719 0.000005196 -0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114346 RMS 0.000027267 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 --- 0.00116 0.00230 0.00325 0.00335 0.00493 Eigenvalues --- 0.01056 0.01312 0.01828 0.02022 0.02030 Eigenvalues --- 0.04696 0.06389 0.07637 0.07685 0.07946 Eigenvalues --- 0.08057 0.08147 0.08554 0.09205 0.09356 Eigenvalues --- 0.13134 0.13308 0.13462 0.13883 0.14509 Eigenvalues --- 0.14523 0.15855 0.16584 0.22749 0.23043 Eigenvalues --- 0.25452 0.31825 0.45557 0.47984 0.48689 Eigenvalues --- 0.66867 0.70418 0.72590 0.74576 0.86562 Eigenvalues --- 0.89559 0.91332 0.98720 1.03123 1.04070 Eigenvalues --- 1.04743 1.06527 1.27451 Angle between quadratic step and forces= 76.22 degrees. Linear search not attempted -- first point. TrRot= -0.000035 0.000023 -0.000089 0.000006 0.000036 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.00808 -0.00004 0.00000 -0.00004 -0.00006 -3.00814 Y1 -1.69539 -0.00005 0.00000 -0.00008 -0.00009 -1.69548 Z1 -0.00777 -0.00001 0.00000 -0.00001 0.00001 -0.00776 X2 -2.98568 0.00001 0.00000 0.00003 0.00009 -2.98559 Y2 -2.87028 0.00001 0.00000 -0.00012 -0.00013 -2.87041 Z2 1.65751 0.00000 0.00000 -0.00005 -0.00003 1.65748 X3 0.91075 0.00001 0.00000 0.00081 0.00083 0.91158 Y3 2.81523 -0.00001 0.00000 -0.00095 -0.00091 2.81432 Z3 2.33132 0.00001 0.00000 0.00063 0.00050 2.33182 X4 1.61161 0.00005 0.00000 -0.00001 -0.00003 1.61158 Y4 -1.62726 -0.00007 0.00000 -0.00015 -0.00011 -1.62737 Z4 -0.00793 0.00001 0.00000 -0.00011 -0.00026 -0.00819 X5 -2.43631 -0.00002 0.00000 0.00005 -0.00010 -2.43641 Y5 2.80140 0.00000 0.00000 -0.00014 -0.00014 2.80125 Z5 -2.27743 0.00002 0.00000 0.00027 0.00027 -2.27716 X6 -0.74691 0.00000 0.00000 0.00014 0.00017 -0.74674 Y6 1.64179 0.00003 0.00000 0.00001 0.00002 1.64181 Z6 2.34030 -0.00002 0.00000 0.00003 -0.00003 2.34027 X7 -2.43640 0.00000 0.00000 0.00073 0.00074 -2.43566 Y7 2.77854 0.00000 0.00000 0.00087 0.00087 2.77940 Z7 2.30466 0.00000 0.00000 -0.00042 -0.00042 2.30425 X8 1.55684 0.00000 0.00000 0.00046 0.00052 1.55736 Y8 -2.79784 0.00000 0.00000 0.00000 0.00004 -2.79780 Z8 1.66187 0.00001 0.00000 0.00003 -0.00011 1.66176 X9 -0.75094 0.00000 0.00000 -0.00098 -0.00088 -0.75181 Y9 0.44234 -0.00001 0.00000 -0.00013 -0.00012 0.44222 Z9 3.98811 -0.00001 0.00000 -0.00006 -0.00013 3.98799 X10 -0.74750 0.00003 0.00000 0.00014 0.00000 -0.74750 Y10 1.66410 0.00003 0.00000 -0.00005 -0.00004 1.66406 Z10 -2.32460 -0.00002 0.00000 0.00007 0.00001 -2.32459 X11 -0.75297 0.00000 0.00000 0.00003 -0.00015 -0.75312 Y11 0.48060 -0.00001 0.00000 -0.00036 -0.00035 0.48025 Z11 -3.98394 0.00002 0.00000 0.00033 0.00027 -3.98367 X12 0.91069 0.00001 0.00000 0.00029 0.00013 0.91082 Y12 2.83668 -0.00001 0.00000 -0.00028 -0.00024 2.83644 Z12 -2.30534 0.00000 0.00000 -0.00003 -0.00016 -2.30550 X13 1.55709 0.00000 0.00000 -0.00022 -0.00028 1.55681 Y13 -2.78176 0.00001 0.00000 -0.00010 -0.00005 -2.78182 Z13 -1.68890 -0.00002 0.00000 -0.00016 -0.00031 -1.68921 X14 -0.71863 0.00005 0.00000 0.00007 0.00003 -0.71860 Y14 -0.00240 0.00006 0.00000 -0.00002 0.00000 -0.00240 Z14 -0.00015 0.00003 0.00000 0.00015 0.00009 -0.00006 X15 3.64665 -0.00011 0.00000 -0.00058 -0.00062 3.64603 Y15 0.05789 0.00005 0.00000 0.00042 0.00049 0.05838 Z15 0.00060 -0.00001 0.00000 -0.00086 -0.00108 -0.00049 X16 5.29612 0.00000 0.00000 -0.00044 -0.00047 5.29565 Y16 -0.66230 -0.00003 0.00000 0.00064 0.00073 -0.66157 Z16 -0.00550 0.00000 0.00000 0.00162 0.00134 -0.00415 X17 -2.98621 0.00001 0.00000 0.00014 0.00008 -2.98613 Y17 -2.85454 0.00001 0.00000 0.00009 0.00007 -2.85447 Z17 -1.68408 0.00001 0.00000 -0.00008 -0.00006 -1.68414 X18 -4.68048 0.00001 0.00000 0.00003 0.00000 -4.68048 Y18 -0.53382 0.00001 0.00000 0.00000 -0.00003 -0.53385 Z18 -0.00203 0.00000 0.00000 0.00001 0.00009 -0.00195 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-7.491478D-08 Optimization completed. -- Stationary point found. 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 52.1 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 16:15:16 2012.